1 ASN 3 N 0.0164 0.0003 0.0005 2 ASN 3 HN 0.0151 0.0006 0.0031 3 ASN 3 CA 0.0109 -0.0016 -0.0044 4 ASN 3 HA 0.0137 -0.0019 -0.0087 5 ASN 3 CB 0.0063 -0.0030 -0.0079 6 ASN 3 HB1 0.0020 -0.0045 -0.0115 7 ASN 3 HB2 0.0036 -0.0027 -0.0035 8 ASN 3 CG 0.0113 -0.0030 -0.0128 9 ASN 3 OD1 0.0128 -0.0040 -0.0192 10 ASN 3 ND2 0.0139 -0.0020 -0.0098 11 ASN 3 HD21 0.0173 -0.0020 -0.0129 12 ASN 3 HD22 0.0134 -0.0011 -0.0043 13 ASN 3 C 0.0056 -0.0018 -0.0005 14 ASN 3 O 0.0058 -0.0005 0.0061 15 ARG 4 N -0.0021 0.0060 0.0051 16 ARG 4 HN -0.0022 0.0066 0.0070 17 ARG 4 CA -0.0005 0.0039 0.0025 18 ARG 4 HA -0.0009 0.0035 0.0004 19 ARG 4 CB -0.0013 0.0041 0.0013 20 ARG 4 HB1 -0.0003 0.0026 -0.0009 21 ARG 4 HB2 -0.0004 0.0041 0.0034 22 ARG 4 CG -0.0043 0.0063 0.0002 23 ARG 4 HG1 -0.0045 0.0062 -0.0006 24 ARG 4 HG2 -0.0053 0.0079 0.0025 25 ARG 4 CD -0.0059 0.0067 -0.0025 26 ARG 4 HD1 -0.0058 0.0069 -0.0016 27 ARG 4 HD2 -0.0050 0.0053 -0.0049 28 ARG 4 NE -0.0088 0.0089 -0.0033 29 ARG 4 HE -0.0091 0.0094 -0.0026 30 ARG 4 CZ -0.0110 0.0103 -0.0045 31 ARG 4 NH1 -0.0108 0.0099 -0.0053 32 ARG 4 HH11 -0.0090 0.0087 -0.0045 33 ARG 4 HH12 -0.0125 0.0111 -0.0058 34 ARG 4 NH2 -0.0134 0.0122 -0.0050 35 ARG 4 HH21 -0.0150 0.0132 -0.0059 36 ARG 4 HH22 -0.0136 0.0125 -0.0043 37 ARG 4 C 0.0026 0.0017 0.0038 38 ARG 4 O 0.0042 -0.0002 0.0019 39 ALA 5 N -0.0045 -0.0000 0.0038 40 ALA 5 HN -0.0026 -0.0006 0.0021 41 ALA 5 CA -0.0076 0.0013 0.0026 42 ALA 5 HA -0.0097 0.0020 0.0043 43 ALA 5 CB -0.0083 0.0020 -0.0012 44 ALA 5 HB1 -0.0105 0.0030 -0.0023 45 ALA 5 HB2 -0.0088 0.0022 -0.0011 46 ALA 5 HB3 -0.0061 0.0013 -0.0031 47 ALA 5 C -0.0071 0.0011 0.0026 48 ALA 5 O -0.0043 0.0001 0.0019 49 PHE 6 N -0.0067 0.0041 0.0047 50 PHE 6 HN -0.0092 0.0053 0.0052 51 PHE 6 CA -0.0056 0.0034 0.0050 52 PHE 6 HA -0.0029 0.0023 0.0040 53 PHE 6 CB -0.0063 0.0022 0.0090 54 PHE 6 HB1 -0.0063 0.0021 0.0092 55 PHE 6 HB2 -0.0089 0.0030 0.0105 56 PHE 6 CG -0.0036 -0.0001 0.0110 57 PHE 6 CD1 -0.0037 -0.0006 0.0124 58 PHE 6 HD1 -0.0060 0.0007 0.0122 59 PHE 6 CE1 -0.0010 -0.0027 0.0140 60 PHE 6 HE1 -0.0011 -0.0030 0.0150 61 PHE 6 CZ 0.0019 -0.0044 0.0142 62 PHE 6 HZ 0.0040 -0.0060 0.0153 63 PHE 6 CD2 -0.0007 -0.0018 0.0114 64 PHE 6 HD2 -0.0005 -0.0015 0.0103 65 PHE 6 CE2 0.0021 -0.0040 0.0129 66 PHE 6 HE2 0.0043 -0.0053 0.0131 67 PHE 6 C -0.0072 0.0052 0.0025 68 PHE 6 O -0.0101 0.0071 0.0018 69 LYS 7 N -0.0026 0.0024 0.0016 70 LYS 7 HN 0.0014 -0.0029 0.0021 71 LYS 7 CA -0.0006 0.0073 -0.0040 72 LYS 7 HA -0.0054 0.0124 -0.0038 73 LYS 7 CB 0.0050 0.0096 -0.0112 74 LYS 7 HB1 0.0026 0.0132 -0.0117 75 LYS 7 HB2 0.0062 0.0133 -0.0152 76 LYS 7 CG 0.0121 0.0029 -0.0123 77 LYS 7 HG1 0.0138 -0.0015 -0.0104 78 LYS 7 HG2 0.0111 0.0002 -0.0093 79 LYS 7 CD 0.0182 0.0053 -0.0200 80 LYS 7 HD1 0.0172 0.0090 -0.0219 81 LYS 7 HD2 0.0181 0.0090 -0.0228 82 LYS 7 CE 0.0258 -0.0012 -0.0217 83 LYS 7 HE1 0.0298 0.0012 -0.0274 84 LYS 7 HE2 0.0265 -0.0051 -0.0193 85 LYS 7 NZ 0.0272 -0.0058 -0.0195 86 LYS 7 HZ1 0.0284 -0.0030 -0.0228 87 LYS 7 HZ2 0.0228 -0.0068 -0.0146 88 LYS 7 HZ3 0.0316 -0.0111 -0.0193 89 LYS 7 C 0.0020 0.0038 -0.0038 90 LYS 7 O 0.0046 -0.0031 -0.0006 91 SER 8 N 0.0002 0.0019 -0.0010 92 SER 8 HN -0.0006 0.0044 -0.0020 93 SER 8 CA 0.0015 -0.0005 0.0000 94 SER 8 HA 0.0032 -0.0027 0.0008 95 SER 8 CB -0.0018 -0.0018 0.0013 96 SER 8 HB1 -0.0038 -0.0032 0.0023 97 SER 8 HB2 -0.0007 -0.0038 0.0020 98 SER 8 OG -0.0041 0.0009 0.0003 99 SER 8 HG1 -0.0052 0.0025 -0.0003 100 SER 8 C 0.0042 0.0014 -0.0014 101 SER 8 O 0.0042 0.0046 -0.0030 102 HIS 9 N 0.0024 0.0057 0.0002 103 HIS 9 HN 0.0025 0.0041 0.0019 104 HIS 9 CA 0.0037 0.0057 0.0013 105 HIS 9 HA 0.0050 0.0044 0.0038 106 HIS 9 CB 0.0008 0.0040 0.0006 107 HIS 9 HB1 0.0017 0.0040 0.0015 108 HIS 9 HB2 -0.0009 0.0050 -0.0019 109 HIS 9 CD2 -0.0044 -0.0007 0.0014 110 HIS 9 HD2 -0.0062 -0.0000 -0.0010 111 HIS 9 CG -0.0013 0.0008 0.0024 112 HIS 9 NE2 -0.0048 -0.0035 0.0041 113 HIS 9 HE2 -0.0068 -0.0052 0.0043 114 HIS 9 ND1 0.0003 -0.0009 0.0056 115 HIS 9 HD1 0.0026 -0.0003 0.0069 116 HIS 9 CE1 -0.0020 -0.0035 0.0066 117 HIS 9 HE1 -0.0016 -0.0054 0.0090 118 HIS 9 C 0.0064 0.0087 0.0003 119 HIS 9 O 0.0092 0.0100 0.0012 120 HIS 10 N 0.0308 0.0397 -0.0319 121 HIS 10 HN 0.0507 0.0327 -0.0323 122 HIS 10 CA 0.0105 0.0225 -0.0113 123 HIS 10 HA -0.0129 0.0325 -0.0122 124 HIS 10 CB 0.0111 0.0033 0.0043 125 HIS 10 HB1 -0.0056 -0.0090 0.0197 126 HIS 10 HB2 0.0344 -0.0086 0.0068 127 HIS 10 CD2 0.0203 0.0133 -0.0068 128 HIS 10 HD2 0.0444 0.0051 -0.0076 129 HIS 10 CG 0.0030 0.0148 -0.0026 130 HIS 10 NE2 0.0003 0.0236 -0.0090 131 HIS 10 HE2 0.0053 0.0248 -0.0116 132 HIS 10 ND1 -0.0270 0.0256 -0.0020 133 HIS 10 HD1 -0.0447 0.0287 0.0009 134 HIS 10 CE1 -0.0278 0.0307 -0.0060 135 HIS 10 HE1 -0.0485 0.0392 -0.0065 136 HIS 10 C 0.0210 0.0070 -0.0018 137 HIS 10 O 0.0092 -0.0111 0.0167 138 GLY 11 N 0.0269 0.0126 -0.0178 139 GLY 11 HN 0.0248 0.0100 -0.0129 140 GLY 11 CA 0.0252 0.0136 -0.0169 141 GLY 11 HA1 0.0278 0.0164 -0.0226 142 GLY 11 HA2 0.0271 0.0077 -0.0133 143 GLY 11 C 0.0172 0.0187 -0.0126 144 GLY 11 O 0.0152 0.0194 -0.0111 145 HIS 12 N 0.0065 0.0076 -0.0029 146 HIS 12 HN 0.0082 0.0059 -0.0014 147 HIS 12 CA 0.0027 0.0066 -0.0044 148 HIS 12 HA 0.0018 0.0091 -0.0057 149 HIS 12 CB 0.0021 0.0033 -0.0034 150 HIS 12 HB1 -0.0008 0.0023 -0.0045 151 HIS 12 HB2 0.0035 0.0009 -0.0019 152 HIS 12 CD2 0.0019 0.0034 -0.0036 153 HIS 12 HD2 -0.0006 0.0016 -0.0041 154 HIS 12 CG 0.0035 0.0044 -0.0031 155 HIS 12 NE2 0.0042 0.0052 -0.0031 156 HIS 12 HE2 0.0039 0.0051 -0.0032 157 HIS 12 ND1 0.0068 0.0068 -0.0024 158 HIS 12 HD1 0.0086 0.0079 -0.0020 159 HIS 12 CE1 0.0071 0.0072 -0.0024 160 HIS 12 HE1 0.0093 0.0090 -0.0020 161 HIS 12 C 0.0002 0.0053 -0.0051 162 HIS 12 O 0.0013 0.0036 -0.0039 163 PHE 13 N -0.0034 0.0074 -0.0008 164 PHE 13 HN -0.0049 0.0095 -0.0021 165 PHE 13 CA -0.0055 0.0060 0.0001 166 PHE 13 HA -0.0030 0.0048 0.0008 167 PHE 13 CB -0.0079 0.0093 -0.0018 168 PHE 13 HB1 -0.0091 0.0084 -0.0013 169 PHE 13 HB2 -0.0108 0.0103 -0.0024 170 PHE 13 CG -0.0047 0.0125 -0.0039 171 PHE 13 CD1 -0.0009 0.0119 -0.0037 172 PHE 13 HD1 -0.0002 0.0092 -0.0020 173 PHE 13 CE1 0.0021 0.0148 -0.0056 174 PHE 13 HE1 0.0052 0.0144 -0.0054 175 PHE 13 CZ 0.0013 0.0183 -0.0077 176 PHE 13 HZ 0.0037 0.0206 -0.0092 177 PHE 13 CD2 -0.0056 0.0160 -0.0061 178 PHE 13 HD2 -0.0085 0.0164 -0.0063 179 PHE 13 CE2 -0.0025 0.0189 -0.0080 180 PHE 13 HE2 -0.0031 0.0216 -0.0096 181 PHE 13 C -0.0088 0.0030 0.0021 182 PHE 13 O -0.0110 0.0030 0.0021 183 LEU 14 N -0.0101 0.0052 0.0063 184 LEU 14 HN -0.0099 0.0052 0.0063 185 LEU 14 CA -0.0115 0.0037 0.0064 186 LEU 14 HA -0.0111 0.0034 0.0064 187 LEU 14 CB -0.0115 0.0016 0.0065 188 LEU 14 HB1 -0.0125 0.0005 0.0066 189 LEU 14 HB2 -0.0120 0.0018 0.0065 190 LEU 14 CG -0.0093 0.0006 0.0065 191 LEU 14 HG -0.0082 0.0016 0.0065 192 LEU 14 CD1 -0.0094 -0.0015 0.0067 193 LEU 14 HD11 -0.0104 -0.0026 0.0067 194 LEU 14 HD12 -0.0078 -0.0022 0.0067 195 LEU 14 HD13 -0.0100 -0.0014 0.0067 196 LEU 14 CD2 -0.0083 0.0004 0.0065 197 LEU 14 HD21 -0.0080 0.0019 0.0064 198 LEU 14 HD22 -0.0068 -0.0004 0.0065 199 LEU 14 HD23 -0.0093 -0.0005 0.0066 200 LEU 14 C -0.0137 0.0047 0.0064 201 LEU 14 O -0.0144 0.0055 0.0064 202 SER 15 N -0.0126 0.0026 0.0078 203 SER 15 HN -0.0128 0.0013 0.0086 204 SER 15 CA -0.0119 0.0018 0.0055 205 SER 15 HA -0.0116 0.0035 0.0044 206 SER 15 CB -0.0121 0.0001 0.0059 207 SER 15 HB1 -0.0116 -0.0007 0.0041 208 SER 15 HB2 -0.0124 -0.0015 0.0072 209 SER 15 OG -0.0123 0.0017 0.0069 210 SER 15 HG1 -0.0126 0.0030 0.0079 211 SER 15 C -0.0115 0.0003 0.0038 212 SER 15 O -0.0117 -0.0011 0.0047 213 ALA 16 N -0.0055 -0.0004 -0.0005 214 ALA 16 HN -0.0045 -0.0004 -0.0013 215 ALA 16 CA -0.0033 -0.0003 -0.0022 216 ALA 16 HA -0.0046 0.0001 -0.0012 217 ALA 16 CB -0.0011 0.0033 -0.0038 218 ALA 16 HB1 -0.0024 0.0061 -0.0026 219 ALA 16 HB2 0.0003 0.0030 -0.0050 220 ALA 16 HB3 0.0006 0.0036 -0.0052 221 ALA 16 C -0.0016 -0.0042 -0.0039 222 ALA 16 O -0.0005 -0.0057 -0.0049 223 GLU 17 N 0.0115 -0.0097 -0.0102 224 GLU 17 HN 0.0060 -0.0039 -0.0013 225 GLU 17 CA 0.0078 -0.0181 -0.0190 226 GLU 17 HA 0.0173 -0.0220 -0.0271 227 GLU 17 CB -0.0079 -0.0265 -0.0235 228 GLU 17 HB1 -0.0121 -0.0308 -0.0272 229 GLU 17 HB2 -0.0168 -0.0222 -0.0153 230 GLU 17 CG -0.0075 -0.0353 -0.0342 231 GLU 17 HG1 -0.0040 -0.0318 -0.0312 232 GLU 17 HG2 0.0008 -0.0399 -0.0428 233 GLU 17 CD -0.0238 -0.0430 -0.0377 234 GLU 17 OE1 -0.0290 -0.0466 -0.0401 235 GLU 17 OE2 -0.0326 -0.0444 -0.0362 236 GLU 17 C 0.0060 -0.0136 -0.0129 237 GLU 17 O -0.0030 -0.0080 -0.0030 238 GLY 18 N 0.0057 -0.0059 0.0118 239 GLY 18 HN 0.0038 -0.0154 0.0226 240 GLY 18 CA 0.0153 0.0091 0.0186 241 GLY 18 HA1 0.0210 0.0224 0.0146 242 GLY 18 HA2 0.0181 0.0058 0.0350 243 GLY 18 C 0.0135 0.0106 0.0093 244 GLY 18 O 0.0091 -0.0009 0.0149 245 GLU 19 N 0.0009 0.0096 0.0052 246 GLU 19 HN 0.0045 0.0090 0.0075 247 GLU 19 CA 0.0010 0.0037 0.0025 248 GLU 19 HA -0.0035 0.0042 -0.0005 249 GLU 19 CB 0.0025 -0.0031 0.0003 250 GLU 19 HB1 0.0027 -0.0076 -0.0017 251 GLU 19 HB2 0.0071 -0.0038 0.0033 252 GLU 19 CG -0.0025 -0.0033 -0.0033 253 GLU 19 HG1 -0.0029 0.0010 -0.0016 254 GLU 19 HG2 -0.0071 -0.0029 -0.0064 255 GLU 19 CD -0.0008 -0.0101 -0.0054 256 GLU 19 OE1 0.0015 -0.0157 -0.0064 257 GLU 19 OE2 -0.0019 -0.0098 -0.0060 258 GLU 19 C 0.0060 0.0027 0.0056 259 GLU 19 O 0.0073 -0.0027 0.0040 260 ALA 20 N 0.0053 -0.0001 -0.0088 261 ALA 20 HN 0.0049 0.0004 -0.0066 262 ALA 20 CA 0.0054 -0.0002 -0.0094 263 ALA 20 HA 0.0047 -0.0006 -0.0119 264 ALA 20 CB 0.0088 -0.0006 -0.0088 265 ALA 20 HB1 0.0089 -0.0007 -0.0095 266 ALA 20 HB2 0.0105 -0.0011 -0.0103 267 ALA 20 HB3 0.0095 -0.0002 -0.0063 268 ALA 20 C 0.0031 0.0005 -0.0075 269 ALA 20 O 0.0016 0.0011 -0.0053 270 VAL 21 N 0.0042 0.0007 -0.0040 271 VAL 21 HN 0.0045 0.0011 -0.0050 272 VAL 21 CA 0.0015 0.0013 -0.0021 273 VAL 21 HA 0.0014 0.0007 -0.0010 274 VAL 21 CB -0.0006 0.0037 -0.0034 275 VAL 21 HB -0.0007 0.0042 -0.0043 276 VAL 21 CG1 -0.0034 0.0043 -0.0014 277 VAL 21 HG11 -0.0039 0.0035 0.0004 278 VAL 21 HG12 -0.0034 0.0038 -0.0006 279 VAL 21 HG13 -0.0050 0.0061 -0.0024 280 VAL 21 CG2 -0.0000 0.0048 -0.0059 281 VAL 21 HG21 -0.0017 0.0066 -0.0068 282 VAL 21 HG22 0.0001 0.0042 -0.0052 283 VAL 21 HG23 0.0018 0.0046 -0.0075 284 VAL 21 C 0.0012 0.0001 0.0000 285 VAL 21 O 0.0019 0.0001 -0.0007 286 LYS 22 N -0.0029 -0.0034 0.0059 287 LYS 22 HN -0.0050 -0.0023 0.0071 288 LYS 22 CA -0.0026 -0.0063 0.0119 289 LYS 22 HA -0.0018 -0.0063 0.0102 290 LYS 22 CB 0.0024 -0.0119 0.0152 291 LYS 22 HB1 0.0066 -0.0134 0.0108 292 LYS 22 HB2 0.0031 -0.0143 0.0193 293 LYS 22 CG 0.0013 -0.0124 0.0184 294 LYS 22 HG1 -0.0012 -0.0128 0.0241 295 LYS 22 HG2 -0.0016 -0.0088 0.0157 296 LYS 22 CD 0.0070 -0.0167 0.0177 297 LYS 22 HD1 0.0053 -0.0161 0.0195 298 LYS 22 HD2 0.0094 -0.0163 0.0120 299 LYS 22 CE 0.0112 -0.0222 0.0221 300 LYS 22 HE1 0.0135 -0.0231 0.0199 301 LYS 22 HE2 0.0086 -0.0225 0.0277 302 LYS 22 NZ 0.0158 -0.0259 0.0221 303 LYS 22 HZ1 0.0183 -0.0296 0.0257 304 LYS 22 HZ2 0.0185 -0.0259 0.0171 305 LYS 22 HZ3 0.0135 -0.0246 0.0235 306 LYS 22 C -0.0086 -0.0038 0.0172 307 LYS 22 O -0.0122 -0.0009 0.0174 308 THR 23 N -0.0035 -0.0056 0.0127 309 THR 23 HN -0.0025 -0.0048 0.0118 310 THR 23 CA -0.0037 -0.0062 0.0122 311 THR 23 HA -0.0048 -0.0076 0.0125 312 THR 23 CB -0.0027 -0.0064 0.0098 313 THR 23 HB -0.0015 -0.0050 0.0094 314 THR 23 OG1 -0.0031 -0.0077 0.0085 315 THR 23 HG1 -0.0024 -0.0077 0.0070 316 THR 23 CG2 -0.0030 -0.0070 0.0093 317 THR 23 HG21 -0.0023 -0.0073 0.0075 318 THR 23 HG22 -0.0025 -0.0059 0.0100 319 THR 23 HG23 -0.0042 -0.0084 0.0098 320 THR 23 C -0.0032 -0.0047 0.0135 321 THR 23 O -0.0021 -0.0030 0.0139 322 HIS 24 N -0.0010 -0.0036 0.0105 323 HIS 24 HN -0.0011 -0.0021 0.0105 324 HIS 24 CA -0.0009 -0.0038 0.0106 325 HIS 24 HA -0.0007 -0.0053 0.0110 326 HIS 24 CB -0.0013 -0.0033 0.0084 327 HIS 24 HB1 -0.0015 -0.0018 0.0079 328 HIS 24 HB2 -0.0013 -0.0045 0.0073 329 HIS 24 CD2 -0.0016 -0.0024 0.0070 330 HIS 24 HD2 -0.0019 -0.0012 0.0059 331 HIS 24 CG -0.0013 -0.0035 0.0082 332 HIS 24 NE2 -0.0015 -0.0033 0.0072 333 HIS 24 HE2 -0.0016 -0.0030 0.0064 334 HIS 24 ND1 -0.0010 -0.0050 0.0092 335 HIS 24 HD1 -0.0008 -0.0060 0.0102 336 HIS 24 CE1 -0.0011 -0.0048 0.0086 337 HIS 24 HE1 -0.0010 -0.0058 0.0090 338 HIS 24 C -0.0008 -0.0023 0.0121 339 HIS 24 O -0.0010 -0.0006 0.0124 340 HIS 25 N 0.0029 -0.0001 0.0030 341 HIS 25 HN 0.0025 -0.0034 0.0022 342 HIS 25 CA 0.0028 0.0017 0.0058 343 HIS 25 HA 0.0029 0.0040 0.0083 344 HIS 25 CB 0.0021 -0.0022 0.0083 345 HIS 25 HB1 0.0017 -0.0037 0.0109 346 HIS 25 HB2 0.0021 -0.0009 0.0102 347 HIS 25 CD2 0.0020 -0.0070 0.0034 348 HIS 25 HD2 0.0022 -0.0051 0.0036 349 HIS 25 CG 0.0020 -0.0060 0.0052 350 HIS 25 NE2 0.0018 -0.0111 0.0010 351 HIS 25 HE2 0.0017 -0.0127 -0.0009 352 HIS 25 ND1 0.0017 -0.0094 0.0041 353 HIS 25 HD1 0.0016 -0.0096 0.0050 354 HIS 25 CE1 0.0016 -0.0124 0.0015 355 HIS 25 HE1 0.0013 -0.0155 -0.0000 356 HIS 25 C 0.0034 0.0043 0.0031 357 HIS 25 O 0.0035 0.0072 0.0049 358 GLY 26 N -0.0018 0.0052 -0.0005 359 GLY 26 HN -0.0011 0.0042 -0.0015 360 GLY 26 CA -0.0018 0.0061 -0.0013 361 GLY 26 HA1 -0.0025 0.0080 -0.0013 362 GLY 26 HA2 -0.0010 0.0054 -0.0031 363 GLY 26 C -0.0020 0.0051 0.0003 364 GLY 26 O -0.0018 0.0032 0.0016 365 HIS 27 N -0.0016 0.0007 0.0020 366 HIS 27 HN -0.0003 -0.0014 0.0041 367 HIS 27 CA -0.0006 0.0046 -0.0032 368 HIS 27 HA 0.0035 0.0039 -0.0038 369 HIS 27 CB 0.0003 0.0073 -0.0070 370 HIS 27 HB1 0.0012 0.0101 -0.0108 371 HIS 27 HB2 -0.0037 0.0082 -0.0066 372 HIS 27 CD2 0.0060 0.0042 -0.0051 373 HIS 27 HD2 0.0025 0.0045 -0.0043 374 HIS 27 CG 0.0057 0.0053 -0.0063 375 HIS 27 NE2 0.0120 0.0023 -0.0049 376 HIS 27 HE2 0.0138 0.0009 -0.0038 377 HIS 27 ND1 0.0113 0.0042 -0.0069 378 HIS 27 HD1 0.0123 0.0046 -0.0079 379 HIS 27 CE1 0.0150 0.0024 -0.0060 380 HIS 27 HE1 0.0198 0.0010 -0.0060 381 HIS 27 C -0.0058 0.0065 -0.0038 382 HIS 27 O -0.0109 0.0065 -0.0019 383 HIS 28 N -0.0114 -0.0027 0.0019 384 HIS 28 HN -0.0152 -0.0057 0.0015 385 HIS 28 CA 0.0017 -0.0076 0.0021 386 HIS 28 HA 0.0041 -0.0135 0.0018 387 HIS 28 CB 0.0028 -0.0173 0.0015 388 HIS 28 HB1 -0.0032 -0.0259 0.0006 389 HIS 28 HB2 0.0131 -0.0208 0.0017 390 HIS 28 CD2 -0.0113 -0.0180 0.0008 391 HIS 28 HD2 -0.0179 -0.0259 -0.0001 392 HIS 28 CG -0.0017 -0.0128 0.0016 393 HIS 28 NE2 -0.0119 -0.0117 0.0012 394 HIS 28 HE2 -0.0180 -0.0136 0.0008 395 HIS 28 ND1 0.0038 -0.0031 0.0025 396 HIS 28 HD1 0.0112 0.0026 0.0033 397 HIS 28 CE1 -0.0027 -0.0028 0.0023 398 HIS 28 HE1 -0.0007 0.0044 0.0029 399 HIS 28 C 0.0130 0.0020 0.0033 400 HIS 28 O 0.0240 -0.0015 0.0036 401 ASP 29 N -0.0037 0.0053 -0.0063 402 ASP 29 HN -0.0042 0.0056 -0.0067 403 ASP 29 CA -0.0031 0.0059 -0.0060 404 ASP 29 HA -0.0026 0.0058 -0.0056 405 ASP 29 CB -0.0033 0.0070 -0.0063 406 ASP 29 HB1 -0.0028 0.0075 -0.0061 407 ASP 29 HB2 -0.0039 0.0071 -0.0067 408 ASP 29 CG -0.0032 0.0072 -0.0064 409 ASP 29 OD1 -0.0035 0.0079 -0.0067 410 ASP 29 OD2 -0.0029 0.0067 -0.0060 411 ASP 29 C -0.0030 0.0057 -0.0059 412 ASP 29 O -0.0036 0.0055 -0.0063 413 HIS 30 N 0.0001 -0.0353 0.0340 414 HIS 30 HN -0.0019 -0.0458 0.0242 415 HIS 30 CA -0.0006 -0.0187 0.0259 416 HIS 30 HA 0.0015 -0.0055 0.0354 417 HIS 30 CB -0.0040 -0.0129 0.0041 418 HIS 30 HB1 -0.0044 0.0003 -0.0014 419 HIS 30 HB2 -0.0062 -0.0260 -0.0061 420 HIS 30 CD2 -0.0061 -0.0165 -0.0078 421 HIS 30 HD2 -0.0081 -0.0301 -0.0169 422 HIS 30 CG -0.0040 -0.0072 0.0024 423 HIS 30 NE2 -0.0051 -0.0048 -0.0044 424 HIS 30 HE2 -0.0060 -0.0077 -0.0093 425 HIS 30 ND1 -0.0018 0.0101 0.0117 426 HIS 30 HD1 -0.0000 0.0200 0.0199 427 HIS 30 CE1 -0.0025 0.0110 0.0073 428 HIS 30 HE1 -0.0011 0.0228 0.0127 429 HIS 30 C -0.0009 -0.0249 0.0258 430 HIS 30 O -0.0023 -0.0420 0.0214 431 HIS 31 N -0.0126 0.0064 -0.0078 432 HIS 31 HN -0.0118 0.0064 -0.0082 433 HIS 31 CA -0.0126 0.0064 -0.0066 434 HIS 31 HA -0.0134 0.0064 -0.0065 435 HIS 31 CB -0.0116 0.0063 -0.0064 436 HIS 31 HB1 -0.0116 0.0063 -0.0054 437 HIS 31 HB2 -0.0108 0.0063 -0.0066 438 HIS 31 CD2 -0.0113 0.0064 -0.0081 439 HIS 31 HD2 -0.0109 0.0065 -0.0088 440 HIS 31 CG -0.0117 0.0064 -0.0071 441 HIS 31 NE2 -0.0115 0.0065 -0.0083 442 HIS 31 HE2 -0.0114 0.0065 -0.0090 443 HIS 31 ND1 -0.0121 0.0063 -0.0065 444 HIS 31 HD1 -0.0125 0.0063 -0.0057 445 HIS 31 CE1 -0.0120 0.0064 -0.0073 446 HIS 31 HE1 -0.0123 0.0064 -0.0072 447 HIS 31 C -0.0126 0.0063 -0.0056 448 HIS 31 O -0.0122 0.0063 -0.0057 449 THR 32 N -0.0113 -0.0001 -0.0013 450 THR 32 HN -0.0131 -0.0006 -0.0000 451 THR 32 CA -0.0101 0.0020 -0.0009 452 THR 32 HA -0.0087 0.0016 -0.0025 453 THR 32 CB -0.0116 0.0022 0.0007 454 THR 32 HB -0.0130 0.0026 0.0024 455 THR 32 OG1 -0.0126 -0.0002 -0.0001 456 THR 32 HG1 -0.0127 -0.0015 -0.0010 457 THR 32 CG2 -0.0102 0.0043 0.0010 458 THR 32 HG21 -0.0113 0.0043 0.0021 459 THR 32 HG22 -0.0094 0.0062 0.0017 460 THR 32 HG23 -0.0088 0.0039 -0.0007 461 THR 32 C -0.0090 0.0045 -0.0000 462 THR 32 O -0.0101 0.0053 0.0017 463 HIS 33 N -0.0071 0.0056 0.0004 464 HIS 33 HN -0.0057 0.0048 -0.0010 465 HIS 33 CA -0.0058 0.0084 0.0012 466 HIS 33 HA -0.0075 0.0088 0.0025 467 HIS 33 CB -0.0028 0.0084 -0.0007 468 HIS 33 HB1 -0.0017 0.0106 -0.0000 469 HIS 33 HB2 -0.0010 0.0080 -0.0021 470 HIS 33 CD2 -0.0060 0.0036 -0.0015 471 HIS 33 HD2 -0.0084 0.0033 -0.0002 472 HIS 33 CG -0.0033 0.0058 -0.0019 473 HIS 33 NE2 -0.0051 0.0017 -0.0032 474 HIS 33 HE2 -0.0064 -0.0003 -0.0035 475 HIS 33 ND1 -0.0008 0.0052 -0.0038 476 HIS 33 HD1 0.0015 0.0065 -0.0045 477 HIS 33 CE1 -0.0019 0.0028 -0.0046 478 HIS 33 HE1 -0.0005 0.0017 -0.0061 479 HIS 33 C -0.0052 0.0112 0.0024 480 HIS 33 O -0.0036 0.0112 0.0014 481 PHE 34 N 0.0008 0.0067 0.0032 482 PHE 34 HN -0.0010 0.0065 0.0039 483 PHE 34 CA 0.0012 0.0098 0.0040 484 PHE 34 HA 0.0023 0.0094 0.0033 485 PHE 34 CB -0.0020 0.0113 0.0060 486 PHE 34 HB1 -0.0015 0.0138 0.0066 487 PHE 34 HB2 -0.0033 0.0115 0.0066 488 PHE 34 CG -0.0040 0.0090 0.0062 489 PHE 34 CD1 -0.0032 0.0090 0.0058 490 PHE 34 HD1 -0.0011 0.0105 0.0053 491 PHE 34 CE1 -0.0052 0.0070 0.0061 492 PHE 34 HE1 -0.0046 0.0070 0.0058 493 PHE 34 CZ -0.0081 0.0051 0.0068 494 PHE 34 HZ -0.0096 0.0036 0.0070 495 PHE 34 CD2 -0.0069 0.0071 0.0069 496 PHE 34 HD2 -0.0076 0.0071 0.0072 497 PHE 34 CE2 -0.0089 0.0051 0.0072 498 PHE 34 HE2 -0.0111 0.0036 0.0077 499 PHE 34 C 0.0035 0.0124 0.0038 500 PHE 34 O 0.0031 0.0132 0.0042 501 HIS 35 N 0.0057 0.0138 0.0053 502 HIS 35 HN 0.0038 0.0124 0.0049 503 HIS 35 CA 0.0069 0.0149 0.0051 504 HIS 35 HA 0.0088 0.0165 0.0053 505 HIS 35 CB 0.0055 0.0153 0.0022 506 HIS 35 HB1 0.0062 0.0159 0.0022 507 HIS 35 HB2 0.0035 0.0138 0.0018 508 HIS 35 CD2 0.0047 0.0168 -0.0019 509 HIS 35 HD2 0.0031 0.0153 -0.0017 510 HIS 35 CG 0.0060 0.0170 -0.0003 511 HIS 35 NE2 0.0058 0.0188 -0.0040 512 HIS 35 HE2 0.0052 0.0192 -0.0055 513 HIS 35 ND1 0.0079 0.0193 -0.0015 514 HIS 35 HD1 0.0091 0.0200 -0.0009 515 HIS 35 CE1 0.0077 0.0203 -0.0037 516 HIS 35 HE1 0.0089 0.0220 -0.0051 517 HIS 35 C 0.0068 0.0135 0.0076 518 HIS 35 O 0.0048 0.0115 0.0081 519 VAL 36 N -0.0012 -0.0046 0.0014 520 VAL 36 HN -0.0017 -0.0067 0.0008 521 VAL 36 CA -0.0013 -0.0065 -0.0004 522 VAL 36 HA -0.0001 -0.0037 -0.0014 523 VAL 36 CB -0.0011 -0.0100 -0.0046 524 VAL 36 HB -0.0022 -0.0129 -0.0037 525 VAL 36 CG1 -0.0012 -0.0122 -0.0063 526 VAL 36 HG11 -0.0027 -0.0144 -0.0037 527 VAL 36 HG12 -0.0001 -0.0094 -0.0070 528 VAL 36 HG13 -0.0009 -0.0145 -0.0096 529 VAL 36 CG2 0.0010 -0.0075 -0.0086 530 VAL 36 HG21 0.0022 -0.0047 -0.0097 531 VAL 36 HG22 0.0011 -0.0059 -0.0075 532 VAL 36 HG23 0.0011 -0.0101 -0.0117 533 VAL 36 C -0.0033 -0.0089 0.0035 534 VAL 36 O -0.0048 -0.0119 0.0055 535 GLU 37 N -0.0013 -0.0117 0.0056 536 GLU 37 HN 0.0014 -0.0114 0.0044 537 GLU 37 CA -0.0058 -0.0139 0.0065 538 GLU 37 HA -0.0085 -0.0139 0.0080 539 GLU 37 CB -0.0066 -0.0114 0.0087 540 GLU 37 HB1 -0.0039 -0.0115 0.0072 541 GLU 37 HB2 -0.0059 -0.0080 0.0107 542 GLU 37 CG -0.0115 -0.0129 0.0103 543 GLU 37 HG1 -0.0141 -0.0130 0.0116 544 GLU 37 HG2 -0.0122 -0.0162 0.0083 545 GLU 37 CD -0.0122 -0.0099 0.0128 546 GLU 37 OE1 -0.0104 -0.0099 0.0118 547 GLU 37 OE2 -0.0143 -0.0071 0.0159 548 GLU 37 C -0.0060 -0.0185 0.0034 549 GLU 37 O -0.0027 -0.0193 0.0010 550 ASN 38 N 0.0010 -0.0031 0.0092 551 ASN 38 HN -0.0095 0.0103 0.0070 552 ASN 38 CA -0.0004 -0.0191 0.0016 553 ASN 38 HA 0.0141 -0.0275 0.0088 554 ASN 38 CB -0.0089 -0.0078 0.0001 555 ASN 38 HB1 0.0025 -0.0003 0.0114 556 ASN 38 HB2 -0.0121 -0.0200 -0.0073 557 ASN 38 CG -0.0272 0.0102 -0.0060 558 ASN 38 OD1 -0.0422 0.0058 -0.0188 559 ASN 38 ND2 -0.0263 0.0313 0.0033 560 ASN 38 HD21 -0.0386 0.0428 -0.0010 561 ASN 38 HD22 -0.0143 0.0347 0.0134 562 ASN 38 C -0.0103 -0.0376 -0.0131 563 ASN 38 O -0.0231 -0.0347 -0.0213 564 HIS 39 N -0.0025 -0.0069 -0.0025 565 HIS 39 HN -0.0029 -0.0066 -0.0019 566 HIS 39 CA -0.0022 -0.0071 -0.0029 567 HIS 39 HA -0.0018 -0.0070 -0.0036 568 HIS 39 CB -0.0023 -0.0082 -0.0028 569 HIS 39 HB1 -0.0022 -0.0083 -0.0029 570 HIS 39 HB2 -0.0027 -0.0084 -0.0021 571 HIS 39 CD2 -0.0021 -0.0095 -0.0030 572 HIS 39 HD2 -0.0025 -0.0096 -0.0025 573 HIS 39 CG -0.0020 -0.0090 -0.0033 574 HIS 39 NE2 -0.0017 -0.0101 -0.0037 575 HIS 39 HE2 -0.0016 -0.0105 -0.0038 576 HIS 39 ND1 -0.0015 -0.0092 -0.0041 577 HIS 39 HD1 -0.0013 -0.0089 -0.0044 578 HIS 39 CE1 -0.0013 -0.0099 -0.0043 579 HIS 39 HE1 -0.0009 -0.0102 -0.0050 580 HIS 39 C -0.0025 -0.0064 -0.0026 581 HIS 39 O -0.0025 -0.0067 -0.0025 582 GLY 40 N 0.0232 0.0081 0.0242 583 GLY 40 HN 0.0349 -0.0130 0.0182 584 GLY 40 CA 0.0204 0.0207 0.0327 585 GLY 40 HA1 0.0146 0.0431 0.0467 586 GLY 40 HA2 0.0386 0.0082 0.0422 587 GLY 40 C 0.0009 0.0186 0.0080 588 GLY 40 O -0.0004 -0.0029 -0.0136 589 GLY 41 N -0.0348 0.0423 -0.0884 590 GLY 41 HN -0.0804 -0.0169 -0.0788 591 GLY 41 CA 0.0324 0.0404 0.0148 592 GLY 41 HA1 0.0245 -0.0241 0.0878 593 GLY 41 HA2 0.1039 0.1148 0.0241 594 GLY 41 C 0.0208 0.0259 0.0164 595 GLY 41 O 0.0877 0.0518 0.0825 596 LYS 42 N 0.0061 0.0033 0.0024 597 LYS 42 HN 0.0088 0.0037 0.0029 598 LYS 42 CA 0.0043 0.0011 0.0020 599 LYS 42 HA 0.0016 0.0001 0.0015 600 LYS 42 CB 0.0034 0.0034 0.0019 601 LYS 42 HB1 0.0029 0.0014 0.0017 602 LYS 42 HB2 0.0059 0.0051 0.0024 603 LYS 42 CG 0.0000 0.0059 0.0012 604 LYS 42 HG1 0.0004 0.0080 0.0013 605 LYS 42 HG2 -0.0023 0.0041 0.0008 606 LYS 42 CD -0.0012 0.0079 0.0010 607 LYS 42 HD1 -0.0040 0.0091 0.0005 608 LYS 42 HD2 -0.0015 0.0057 0.0009 609 LYS 42 CE 0.0014 0.0110 0.0016 610 LYS 42 HE1 0.0003 0.0121 0.0014 611 LYS 42 HE2 0.0042 0.0099 0.0021 612 LYS 42 NZ 0.0016 0.0141 0.0016 613 LYS 42 HZ1 0.0031 0.0164 0.0020 614 LYS 42 HZ2 -0.0011 0.0151 0.0011 615 LYS 42 HZ3 0.0028 0.0132 0.0019 616 LYS 42 C 0.0065 -0.0024 0.0024 617 LYS 42 O 0.0099 -0.0023 0.0031 618 VAL 43 N 0.0022 -0.0062 -0.0087 619 VAL 43 HN 0.0012 -0.0061 -0.0098 620 VAL 43 CA 0.0029 -0.0075 -0.0084 621 VAL 43 HA 0.0040 -0.0080 -0.0073 622 VAL 43 CB 0.0024 -0.0094 -0.0097 623 VAL 43 HB 0.0030 -0.0103 -0.0094 624 VAL 43 CG1 0.0027 -0.0106 -0.0099 625 VAL 43 HG11 0.0024 -0.0120 -0.0108 626 VAL 43 HG12 0.0038 -0.0109 -0.0087 627 VAL 43 HG13 0.0020 -0.0097 -0.0104 628 VAL 43 CG2 0.0009 -0.0089 -0.0114 629 VAL 43 HG21 0.0006 -0.0103 -0.0124 630 VAL 43 HG22 0.0002 -0.0078 -0.0118 631 VAL 43 HG23 0.0007 -0.0081 -0.0113 632 VAL 43 C 0.0026 -0.0063 -0.0082 633 VAL 43 O 0.0017 -0.0047 -0.0087 634 ALA 44 N 0.0024 -0.0101 -0.0045 635 ALA 44 HN 0.0014 -0.0107 -0.0037 636 ALA 44 CA 0.0029 -0.0080 -0.0038 637 ALA 44 HA 0.0041 -0.0075 -0.0048 638 ALA 44 CB 0.0016 -0.0077 -0.0021 639 ALA 44 HB1 0.0013 -0.0088 -0.0024 640 ALA 44 HB2 0.0005 -0.0080 -0.0010 641 ALA 44 HB3 0.0020 -0.0060 -0.0016 642 ALA 44 C 0.0033 -0.0066 -0.0033 643 ALA 44 O 0.0024 -0.0072 -0.0028 644 LEU 45 N 0.0033 -0.0039 -0.0019 645 LEU 45 HN 0.0040 -0.0031 -0.0024 646 LEU 45 CA 0.0036 -0.0030 -0.0016 647 LEU 45 HA 0.0028 -0.0041 -0.0013 648 LEU 45 CB 0.0050 -0.0023 -0.0034 649 LEU 45 HB1 0.0053 -0.0015 -0.0030 650 LEU 45 HB2 0.0058 -0.0012 -0.0036 651 LEU 45 CG 0.0051 -0.0038 -0.0053 652 LEU 45 HG 0.0048 -0.0046 -0.0057 653 LEU 45 CD1 0.0066 -0.0029 -0.0071 654 LEU 45 HD11 0.0067 -0.0040 -0.0085 655 LEU 45 HD12 0.0073 -0.0019 -0.0072 656 LEU 45 HD13 0.0070 -0.0021 -0.0068 657 LEU 45 CD2 0.0041 -0.0053 -0.0052 658 LEU 45 HD21 0.0040 -0.0046 -0.0042 659 LEU 45 HD22 0.0031 -0.0064 -0.0046 660 LEU 45 HD23 0.0045 -0.0059 -0.0067 661 LEU 45 C 0.0037 -0.0014 0.0003 662 LEU 45 O 0.0044 -0.0001 0.0004 663 LYS 46 N 0.0052 0.0055 0.0032 664 LYS 46 HN 0.0048 0.0039 0.0031 665 LYS 46 CA 0.0038 0.0091 0.0058 666 LYS 46 HA 0.0049 0.0109 0.0054 667 LYS 46 CB 0.0001 0.0080 0.0088 668 LYS 46 HB1 -0.0003 0.0057 0.0084 669 LYS 46 HB2 -0.0006 0.0108 0.0105 670 LYS 46 CG -0.0020 0.0063 0.0101 671 LYS 46 HG1 -0.0017 0.0087 0.0107 672 LYS 46 HG2 -0.0011 0.0036 0.0084 673 LYS 46 CD -0.0055 0.0049 0.0129 674 LYS 46 HD1 -0.0056 0.0022 0.0121 675 LYS 46 HD2 -0.0061 0.0075 0.0143 676 LYS 46 CE -0.0079 0.0036 0.0147 677 LYS 46 HE1 -0.0080 0.0063 0.0157 678 LYS 46 HE2 -0.0073 0.0011 0.0132 679 LYS 46 NZ -0.0112 0.0021 0.0171 680 LYS 46 HZ1 -0.0114 -0.0010 0.0162 681 LYS 46 HZ2 -0.0130 0.0021 0.0188 682 LYS 46 HZ3 -0.0115 0.0037 0.0180 683 LYS 46 C 0.0047 0.0120 0.0060 684 LYS 46 O 0.0054 0.0107 0.0049 685 THR 47 N 0.0025 0.0119 0.0043 686 THR 47 HN 0.0021 0.0116 0.0042 687 THR 47 CA 0.0023 0.0103 0.0029 688 THR 47 HA 0.0017 0.0105 0.0036 689 THR 47 CB 0.0006 0.0083 0.0021 690 THR 47 HB 0.0003 0.0071 0.0013 691 THR 47 OG1 0.0014 0.0076 0.0010 692 THR 47 HG1 0.0001 0.0065 0.0008 693 THR 47 CG2 -0.0015 0.0084 0.0039 694 THR 47 HG21 -0.0013 0.0094 0.0047 695 THR 47 HG22 -0.0028 0.0069 0.0034 696 THR 47 HG23 -0.0022 0.0089 0.0049 697 THR 47 C 0.0045 0.0102 0.0011 698 THR 47 O 0.0062 0.0112 0.0008 699 HIS 48 N 0.0108 0.0104 -0.0038 700 HIS 48 HN 0.0066 0.0082 -0.0028 701 HIS 48 CA 0.0163 0.0088 -0.0109 702 HIS 48 HA 0.0215 0.0129 -0.0103 703 HIS 48 CB 0.0139 0.0044 -0.0147 704 HIS 48 HB1 0.0135 0.0065 -0.0114 705 HIS 48 HB2 0.0181 0.0032 -0.0200 706 HIS 48 CD2 0.0048 -0.0071 -0.0216 707 HIS 48 HD2 0.0083 -0.0088 -0.0272 708 HIS 48 CG 0.0065 -0.0014 -0.0155 709 HIS 48 NE2 -0.0028 -0.0106 -0.0194 710 HIS 48 HE2 -0.0059 -0.0151 -0.0226 711 HIS 48 ND1 0.0001 -0.0013 -0.0096 712 HIS 48 HD1 -0.0003 0.0023 -0.0045 713 HIS 48 CE1 -0.0054 -0.0069 -0.0121 714 HIS 48 HE1 -0.0112 -0.0085 -0.0090 715 HIS 48 C 0.0173 0.0060 -0.0156 716 HIS 48 O 0.0232 0.0065 -0.0203 717 CYS 49 N 0.0206 0.0007 -0.0083 718 CYS 49 HN 0.0120 0.0010 -0.0032 719 CYS 49 CA 0.0234 -0.0028 -0.0134 720 CYS 49 HA 0.0313 -0.0058 -0.0207 721 CYS 49 CB 0.0114 -0.0118 -0.0153 722 CYS 49 HB1 0.0037 -0.0086 -0.0078 723 CYS 49 HB2 0.0082 -0.0176 -0.0191 724 CYS 49 SG 0.0140 -0.0185 -0.0233 725 CYS 49 HG1 0.0210 -0.0097 -0.0187 726 CYS 49 C 0.0273 0.0063 -0.0067 727 CYS 49 O 0.0300 0.0051 -0.0094 728 GLY 50 N 0.0065 0.0155 0.0154 729 GLY 50 HN 0.0091 0.0152 0.0140 730 GLY 50 CA 0.0054 0.0120 0.0176 731 GLY 50 HA1 0.0029 0.0121 0.0190 732 GLY 50 HA2 0.0074 0.0099 0.0174 733 GLY 50 C 0.0047 0.0112 0.0183 734 GLY 50 O 0.0029 0.0090 0.0204 735 LYS 51 N 0.0009 0.0008 0.0150 736 LYS 51 HN 0.0004 -0.0000 0.0147 737 LYS 51 CA 0.0023 0.0038 0.0132 738 LYS 51 HA 0.0032 0.0048 0.0144 739 LYS 51 CB 0.0036 0.0060 0.0131 740 LYS 51 HB1 0.0047 0.0083 0.0119 741 LYS 51 HB2 0.0027 0.0052 0.0115 742 LYS 51 CG 0.0048 0.0062 0.0168 743 LYS 51 HG1 0.0055 0.0075 0.0164 744 LYS 51 HG2 0.0038 0.0039 0.0182 745 LYS 51 CD 0.0065 0.0080 0.0190 746 LYS 51 HD1 0.0059 0.0069 0.0192 747 LYS 51 HD2 0.0076 0.0104 0.0175 748 LYS 51 CE 0.0076 0.0081 0.0226 749 LYS 51 HE1 0.0080 0.0089 0.0224 750 LYS 51 HE2 0.0067 0.0058 0.0242 751 LYS 51 NZ 0.0095 0.0104 0.0244 752 LYS 51 HZ1 0.0102 0.0103 0.0270 753 LYS 51 HZ2 0.0105 0.0126 0.0231 754 LYS 51 HZ3 0.0092 0.0099 0.0245 755 LYS 51 C 0.0010 0.0034 0.0094 756 LYS 51 O -0.0005 0.0018 0.0078 757 TYR 52 N 0.0004 0.0032 0.0083 758 TYR 52 HN 0.0004 0.0036 0.0087 759 TYR 52 CA 0.0005 0.0014 0.0062 760 TYR 52 HA -0.0002 0.0008 0.0061 761 TYR 52 CB -0.0008 -0.0002 0.0056 762 TYR 52 HB1 -0.0004 -0.0013 0.0038 763 TYR 52 HB2 -0.0004 0.0005 0.0060 764 TYR 52 CG -0.0033 -0.0011 0.0067 765 TYR 52 CD1 -0.0044 -0.0001 0.0089 766 TYR 52 HD1 -0.0035 0.0013 0.0097 767 TYR 52 CE1 -0.0067 -0.0010 0.0099 768 TYR 52 HE1 -0.0076 -0.0003 0.0116 769 TYR 52 CZ -0.0079 -0.0029 0.0088 770 TYR 52 OH -0.0102 -0.0038 0.0098 771 TYR 52 HH -0.0108 -0.0052 0.0087 772 TYR 52 CD2 -0.0045 -0.0030 0.0056 773 TYR 52 HD2 -0.0037 -0.0038 0.0039 774 TYR 52 CE2 -0.0068 -0.0039 0.0066 775 TYR 52 HE2 -0.0077 -0.0054 0.0057 776 TYR 52 C 0.0028 0.0019 0.0046 777 TYR 52 O 0.0042 0.0029 0.0046 778 LEU 53 N 0.0003 0.0040 -0.0020 779 LEU 53 HN -0.0001 0.0035 -0.0020 780 LEU 53 CA 0.0018 0.0040 -0.0030 781 LEU 53 HA 0.0023 0.0051 -0.0027 782 LEU 53 CB 0.0026 0.0038 -0.0037 783 LEU 53 HB1 0.0036 0.0036 -0.0045 784 LEU 53 HB2 0.0019 0.0028 -0.0038 785 LEU 53 CG 0.0030 0.0051 -0.0031 786 LEU 53 HG 0.0035 0.0061 -0.0028 787 LEU 53 CD1 0.0017 0.0054 -0.0021 788 LEU 53 HD11 0.0021 0.0063 -0.0017 789 LEU 53 HD12 0.0010 0.0056 -0.0014 790 LEU 53 HD13 0.0012 0.0044 -0.0023 791 LEU 53 CD2 0.0041 0.0049 -0.0040 792 LEU 53 HD21 0.0050 0.0048 -0.0047 793 LEU 53 HD22 0.0044 0.0059 -0.0036 794 LEU 53 HD23 0.0036 0.0040 -0.0043 795 LEU 53 C 0.0018 0.0029 -0.0037 796 LEU 53 O 0.0010 0.0017 -0.0039 797 SER 54 N -0.0014 0.0014 -0.0050 798 SER 54 HN -0.0018 0.0024 -0.0058 799 SER 54 CA -0.0022 -0.0007 -0.0034 800 SER 54 HA -0.0013 -0.0017 -0.0026 801 SER 54 CB -0.0052 -0.0011 -0.0034 802 SER 54 HB1 -0.0061 -0.0001 -0.0043 803 SER 54 HB2 -0.0058 -0.0006 -0.0038 804 SER 54 OG -0.0060 -0.0031 -0.0019 805 SER 54 HG1 -0.0056 -0.0038 -0.0013 806 SER 54 C -0.0013 -0.0011 -0.0030 807 SER 54 O -0.0011 0.0002 -0.0041 808 ILE 55 N -0.0054 0.0025 -0.0028 809 ILE 55 HN -0.0058 0.0003 -0.0014 810 ILE 55 CA -0.0036 0.0008 -0.0013 811 ILE 55 HA -0.0025 0.0037 -0.0031 812 ILE 55 CB 0.0015 -0.0019 0.0015 813 ILE 55 HB 0.0004 -0.0053 0.0036 814 ILE 55 CG2 0.0059 0.0009 0.0005 815 ILE 55 HG21 0.0069 0.0046 -0.0017 816 ILE 55 HG22 0.0044 0.0011 0.0001 817 ILE 55 HG23 0.0098 -0.0008 0.0025 818 ILE 55 CG1 0.0041 -0.0028 0.0026 819 ILE 55 HG11 0.0015 -0.0057 0.0041 820 ILE 55 HG12 0.0082 -0.0039 0.0043 821 ILE 55 CD 0.0047 0.0014 -0.0001 822 ILE 55 HD1 0.0005 0.0023 -0.0015 823 ILE 55 HD2 0.0069 0.0046 -0.0017 824 ILE 55 HD3 0.0069 0.0007 0.0009 825 ILE 55 C -0.0085 -0.0020 -0.0004 826 ILE 55 O -0.0081 -0.0039 0.0009 827 GLY 56 N -0.0171 -0.0186 0.0113 828 GLY 56 HN -0.0144 -0.0129 0.0062 829 GLY 56 CA -0.0289 -0.0267 0.0086 830 GLY 56 HA1 -0.0327 -0.0256 0.0022 831 GLY 56 HA2 -0.0310 -0.0262 0.0053 832 GLY 56 C -0.0331 -0.0368 0.0186 833 GLY 56 O -0.0284 -0.0393 0.0283 834 ASP 57 N -0.0874 -0.0706 0.0380 835 ASP 57 HN -0.0705 -0.0646 0.0912 836 ASP 57 CA -0.0402 -0.0312 -0.0170 837 ASP 57 HA -0.0567 -0.0377 -0.0633 838 ASP 57 CB 0.0200 0.0070 0.0228 839 ASP 57 HB1 0.0575 0.0379 -0.0172 840 ASP 57 HB2 0.0370 0.0137 0.0708 841 ASP 57 CG 0.0103 -0.0036 0.0559 842 ASP 57 OD1 -0.0389 -0.0363 0.0377 843 ASP 57 OD2 0.0545 0.0230 0.0979 844 ASP 57 C -0.0220 -0.0146 -0.0502 845 ASP 57 O 0.0246 0.0223 -0.0861 846 HIS 58 N -0.0296 -0.0237 0.0020 847 HIS 58 HN -0.0282 -0.0188 0.0004 848 HIS 58 CA -0.0208 -0.0197 0.0026 849 HIS 58 HA -0.0183 -0.0284 0.0067 850 HIS 58 CB -0.0284 -0.0113 -0.0026 851 HIS 58 HB1 -0.0327 -0.0034 -0.0068 852 HIS 58 HB2 -0.0370 -0.0176 -0.0024 853 HIS 58 CD2 -0.0190 0.0075 -0.0077 854 HIS 58 HD2 -0.0234 0.0159 -0.0121 855 HIS 58 CG -0.0203 -0.0051 -0.0030 856 HIS 58 NE2 -0.0108 0.0079 -0.0058 857 HIS 58 HE2 -0.0084 0.0157 -0.0082 858 HIS 58 ND1 -0.0130 -0.0126 0.0018 859 HIS 58 HD1 -0.0122 -0.0222 0.0058 860 HIS 58 CE1 -0.0076 -0.0044 -0.0000 861 HIS 58 HE1 -0.0014 -0.0071 0.0026 862 HIS 58 C -0.0072 -0.0127 0.0033 863 HIS 58 O -0.0046 -0.0093 0.0027 864 LYS 59 N 0.0207 -0.0012 -0.0087 865 LYS 59 HN 0.0152 -0.0067 -0.0082 866 LYS 59 CA 0.0161 0.0003 -0.0041 867 LYS 59 HA 0.0190 0.0099 0.0001 868 LYS 59 CB 0.0028 -0.0047 0.0027 869 LYS 59 HB1 -0.0003 -0.0040 0.0056 870 LYS 59 HB2 0.0000 -0.0144 -0.0017 871 LYS 59 CG -0.0030 0.0015 0.0113 872 LYS 59 HG1 -0.0124 -0.0023 0.0160 873 LYS 59 HG2 -0.0014 -0.0010 0.0084 874 LYS 59 CD 0.0013 0.0152 0.0173 875 LYS 59 HD1 -0.0040 0.0186 0.0236 876 LYS 59 HD2 0.0102 0.0186 0.0127 877 LYS 59 CE 0.0018 0.0208 0.0207 878 LYS 59 HE1 0.0045 0.0307 0.0252 879 LYS 59 HE2 0.0080 0.0185 0.0144 880 LYS 59 NZ -0.0094 0.0164 0.0263 881 LYS 59 HZ1 -0.0157 0.0178 0.0320 882 LYS 59 HZ2 -0.0116 0.0073 0.0219 883 LYS 59 HZ3 -0.0090 0.0209 0.0290 884 LYS 59 C 0.0203 -0.0047 -0.0108 885 LYS 59 O 0.0215 0.0004 -0.0082 886 GLN 60 N 0.0139 0.0081 -0.0156 887 GLN 60 HN 0.0135 0.0082 -0.0155 888 GLN 60 CA 0.0136 0.0093 -0.0153 889 GLN 60 HA 0.0144 0.0093 -0.0156 890 GLN 60 CB 0.0137 0.0108 -0.0151 891 GLN 60 HB1 0.0136 0.0117 -0.0150 892 GLN 60 HB2 0.0128 0.0109 -0.0149 893 GLN 60 CG 0.0151 0.0112 -0.0155 894 GLN 60 HG1 0.0152 0.0124 -0.0153 895 GLN 60 HG2 0.0151 0.0105 -0.0156 896 GLN 60 CD 0.0165 0.0107 -0.0159 897 GLN 60 OE1 0.0171 0.0096 -0.0162 898 GLN 60 NE2 0.0170 0.0117 -0.0159 899 GLN 60 HE21 0.0164 0.0125 -0.0157 900 GLN 60 HE22 0.0179 0.0115 -0.0162 901 GLN 60 C 0.0122 0.0091 -0.0150 902 GLN 60 O 0.0112 0.0086 -0.0148 903 VAL 61 N 0.0080 0.0041 -0.0104 904 VAL 61 HN 0.0088 0.0047 -0.0103 905 VAL 61 CA 0.0066 0.0042 -0.0106 906 VAL 61 HA 0.0063 0.0031 -0.0108 907 VAL 61 CB 0.0069 0.0050 -0.0104 908 VAL 61 HB 0.0074 0.0061 -0.0101 909 VAL 61 CG1 0.0055 0.0052 -0.0105 910 VAL 61 HG11 0.0049 0.0041 -0.0107 911 VAL 61 HG12 0.0057 0.0057 -0.0104 912 VAL 61 HG13 0.0046 0.0059 -0.0104 913 VAL 61 CG2 0.0080 0.0041 -0.0104 914 VAL 61 HG21 0.0082 0.0046 -0.0103 915 VAL 61 HG22 0.0076 0.0029 -0.0107 916 VAL 61 HG23 0.0091 0.0040 -0.0104 917 VAL 61 C 0.0053 0.0048 -0.0106 918 VAL 61 O 0.0053 0.0060 -0.0103 919 TYR 62 N -0.0017 -0.0005 -0.0044 920 TYR 62 HN -0.0005 -0.0019 -0.0026 921 TYR 62 CA -0.0041 0.0004 -0.0042 922 TYR 62 HA -0.0056 0.0019 -0.0059 923 TYR 62 CB -0.0063 -0.0006 -0.0011 924 TYR 62 HB1 -0.0051 -0.0020 0.0006 925 TYR 62 HB2 -0.0069 -0.0008 -0.0005 926 TYR 62 CG -0.0095 0.0007 -0.0013 927 TYR 62 CD1 -0.0101 0.0003 -0.0002 928 TYR 62 HD1 -0.0083 -0.0010 0.0008 929 TYR 62 CE1 -0.0130 0.0015 -0.0004 930 TYR 62 HE1 -0.0135 0.0012 0.0004 931 TYR 62 CZ -0.0153 0.0031 -0.0017 932 TYR 62 OH -0.0182 0.0044 -0.0019 933 TYR 62 HH -0.0190 0.0057 -0.0036 934 TYR 62 CD2 -0.0118 0.0023 -0.0025 935 TYR 62 HD2 -0.0113 0.0026 -0.0033 936 TYR 62 CE2 -0.0147 0.0035 -0.0027 937 TYR 62 HE2 -0.0165 0.0048 -0.0037 938 TYR 62 C -0.0026 0.0002 -0.0050 939 TYR 62 O 0.0001 -0.0011 -0.0044 940 LEU 63 N 0.0032 0.0053 -0.0014 941 LEU 63 HN 0.0034 0.0053 -0.0014 942 LEU 63 CA 0.0031 0.0052 -0.0013 943 LEU 63 HA 0.0029 0.0052 -0.0014 944 LEU 63 CB 0.0031 0.0051 -0.0010 945 LEU 63 HB1 0.0032 0.0050 -0.0009 946 LEU 63 HB2 0.0030 0.0051 -0.0010 947 LEU 63 CG 0.0029 0.0050 -0.0009 948 LEU 63 HG 0.0029 0.0050 -0.0009 949 LEU 63 CD1 0.0026 0.0050 -0.0010 950 LEU 63 HD11 0.0025 0.0050 -0.0010 951 LEU 63 HD12 0.0024 0.0049 -0.0009 952 LEU 63 HD13 0.0026 0.0051 -0.0012 953 LEU 63 CD2 0.0029 0.0048 -0.0007 954 LEU 63 HD21 0.0027 0.0048 -0.0006 955 LEU 63 HD22 0.0029 0.0048 -0.0006 956 LEU 63 HD23 0.0031 0.0048 -0.0006 957 LEU 63 C 0.0033 0.0052 -0.0013 958 LEU 63 O 0.0035 0.0052 -0.0012 959 SER 64 N 0.0015 -0.0019 0.0049 960 SER 64 HN 0.0009 -0.0029 0.0043 961 SER 64 CA 0.0009 -0.0020 0.0056 962 SER 64 HA 0.0018 -0.0010 0.0057 963 SER 64 CB 0.0005 -0.0034 0.0042 964 SER 64 HB1 -0.0003 -0.0044 0.0039 965 SER 64 HB2 0.0014 -0.0032 0.0030 966 SER 64 OG -0.0002 -0.0037 0.0048 967 SER 64 HG1 -0.0012 -0.0043 0.0055 968 SER 64 C -0.0003 -0.0022 0.0073 969 SER 64 O -0.0012 -0.0028 0.0077 970 HIS 65 N 0.0099 -0.0180 0.0221 971 HIS 65 HN 0.0160 -0.0278 0.0166 972 HIS 65 CA 0.0046 -0.0105 0.0122 973 HIS 65 HA -0.0005 -0.0018 0.0210 974 HIS 65 CB 0.0116 -0.0219 0.0054 975 HIS 65 HB1 0.0167 -0.0307 -0.0042 976 HIS 65 HB2 0.0162 -0.0281 0.0173 977 HIS 65 CD2 0.0054 -0.0146 -0.0221 978 HIS 65 HD2 0.0089 -0.0210 -0.0335 979 HIS 65 CG 0.0060 -0.0140 -0.0042 980 HIS 65 NE2 -0.0009 -0.0048 -0.0237 981 HIS 65 HE2 -0.0032 -0.0022 -0.0354 982 HIS 65 ND1 0.0001 -0.0041 0.0057 983 HIS 65 HD1 -0.0007 -0.0017 0.0192 984 HIS 65 CE1 -0.0040 0.0013 -0.0067 985 HIS 65 HE1 -0.0093 0.0099 -0.0040 986 HIS 65 C -0.0015 -0.0022 -0.0041 987 HIS 65 O 0.0024 -0.0094 -0.0165 988 HIS 66 N 0.0048 -0.0132 0.0130 989 HIS 66 HN -0.0001 -0.0155 0.0223 990 HIS 66 CA -0.0032 -0.0053 0.0020 991 HIS 66 HA -0.0130 -0.0039 0.0070 992 HIS 66 CB 0.0037 -0.0034 -0.0080 993 HIS 66 HB1 -0.0033 0.0026 -0.0158 994 HIS 66 HB2 0.0139 -0.0047 -0.0134 995 HIS 66 CD2 0.0163 -0.0099 -0.0038 996 HIS 66 HD2 0.0251 -0.0095 -0.0120 997 HIS 66 CG 0.0060 -0.0074 -0.0009 998 HIS 66 NE2 0.0132 -0.0130 0.0057 999 HIS 66 HE2 0.0181 -0.0149 0.0058 1000 HIS 66 ND1 -0.0034 -0.0089 0.0102 1001 HIS 66 HD1 -0.0120 -0.0077 0.0147 1002 HIS 66 CE1 0.0013 -0.0123 0.0139 1003 HIS 66 HE1 -0.0037 -0.0142 0.0224 1004 HIS 66 C -0.0077 -0.0004 -0.0053 1005 HIS 66 O -0.0040 -0.0031 -0.0023 1006 LEU 67 N -0.0077 -0.0026 -0.0006 1007 LEU 67 HN -0.0085 -0.0028 -0.0003 1008 LEU 67 CA -0.0067 -0.0038 -0.0009 1009 LEU 67 HA -0.0056 -0.0033 -0.0013 1010 LEU 67 CB -0.0066 -0.0049 -0.0010 1011 LEU 67 HB1 -0.0077 -0.0055 -0.0006 1012 LEU 67 HB2 -0.0065 -0.0042 -0.0010 1013 LEU 67 CG -0.0055 -0.0061 -0.0014 1014 LEU 67 HG -0.0058 -0.0070 -0.0013 1015 LEU 67 CD1 -0.0040 -0.0055 -0.0018 1016 LEU 67 HD11 -0.0040 -0.0052 -0.0018 1017 LEU 67 HD12 -0.0037 -0.0045 -0.0019 1018 LEU 67 HD13 -0.0032 -0.0064 -0.0021 1019 LEU 67 CD2 -0.0053 -0.0069 -0.0014 1020 LEU 67 HD21 -0.0045 -0.0078 -0.0017 1021 LEU 67 HD22 -0.0050 -0.0060 -0.0015 1022 LEU 67 HD23 -0.0064 -0.0073 -0.0011 1023 LEU 67 C -0.0069 -0.0046 -0.0009 1024 LEU 67 O -0.0079 -0.0054 -0.0006 1025 HIS 68 N -0.0067 -0.0038 0.0017 1026 HIS 68 HN -0.0075 -0.0047 0.0034 1027 HIS 68 CA -0.0056 -0.0037 0.0006 1028 HIS 68 HA -0.0039 -0.0040 -0.0007 1029 HIS 68 CB -0.0055 -0.0055 0.0022 1030 HIS 68 HB1 -0.0072 -0.0052 0.0036 1031 HIS 68 HB2 -0.0045 -0.0072 0.0030 1032 HIS 68 CD2 -0.0046 -0.0058 0.0017 1033 HIS 68 HD2 -0.0061 -0.0058 0.0032 1034 HIS 68 CG -0.0041 -0.0056 0.0011 1035 HIS 68 NE2 -0.0028 -0.0058 0.0000 1036 HIS 68 HE2 -0.0028 -0.0056 -0.0002 1037 HIS 68 ND1 -0.0021 -0.0056 -0.0010 1038 HIS 68 HD1 -0.0013 -0.0055 -0.0018 1039 HIS 68 CE1 -0.0014 -0.0057 -0.0015 1040 HIS 68 HE1 0.0002 -0.0057 -0.0031 1041 HIS 68 C -0.0068 -0.0013 -0.0006 1042 HIS 68 O -0.0089 -0.0001 0.0002 1043 GLY 69 N -0.0213 -0.0028 0.0106 1044 GLY 69 HN -0.0204 0.0004 0.0127 1045 GLY 69 CA -0.0221 -0.0070 0.0070 1046 GLY 69 HA1 -0.0222 -0.0063 0.0082 1047 GLY 69 HA2 -0.0247 -0.0108 0.0077 1048 GLY 69 C -0.0192 -0.0072 0.0010 1049 GLY 69 O -0.0200 -0.0115 -0.0025 1050 ASP 70 N 0.0011 0.0133 -0.0226 1051 ASP 70 HN 0.0119 0.0029 -0.0234 1052 ASP 70 CA -0.0101 0.0150 -0.0154 1053 ASP 70 HA -0.0150 0.0288 -0.0215 1054 ASP 70 CB -0.0005 0.0045 -0.0151 1055 ASP 70 HB1 -0.0084 0.0077 -0.0114 1056 ASP 70 HB2 0.0034 -0.0097 -0.0080 1057 ASP 70 CG 0.0153 0.0092 -0.0304 1058 ASP 70 OD1 0.0131 0.0245 -0.0396 1059 ASP 70 OD2 0.0297 -0.0023 -0.0331 1060 ASP 70 C -0.0253 0.0095 -0.0001 1061 ASP 70 O -0.0245 -0.0014 0.0071 1062 HIS 71 N -0.0016 0.0082 0.0058 1063 HIS 71 HN -0.0033 0.0129 0.0111 1064 HIS 71 CA -0.0059 0.0058 0.0054 1065 HIS 71 HA -0.0044 0.0112 0.0099 1066 HIS 71 CB -0.0175 0.0027 0.0075 1067 HIS 71 HB1 -0.0208 0.0016 0.0078 1068 HIS 71 HB2 -0.0197 -0.0028 0.0032 1069 HIS 71 CD2 -0.0270 0.0083 0.0170 1070 HIS 71 HD2 -0.0293 0.0035 0.0134 1071 HIS 71 CG -0.0218 0.0087 0.0151 1072 HIS 71 NE2 -0.0291 0.0155 0.0248 1073 HIS 71 HE2 -0.0326 0.0170 0.0279 1074 HIS 71 ND1 -0.0205 0.0160 0.0216 1075 HIS 71 HD1 -0.0169 0.0179 0.0219 1076 HIS 71 CE1 -0.0250 0.0198 0.0272 1077 HIS 71 HE1 -0.0254 0.0259 0.0332 1078 HIS 71 C -0.0017 0.0003 -0.0017 1079 HIS 71 O -0.0069 -0.0062 -0.0058 1080 SER 72 N -0.0032 -0.0015 -0.0021 1081 SER 72 HN -0.0027 -0.0017 -0.0006 1082 SER 72 CA -0.0022 -0.0020 -0.0039 1083 SER 72 HA -0.0026 -0.0018 -0.0054 1084 SER 72 CB -0.0026 -0.0018 -0.0040 1085 SER 72 HB1 -0.0019 -0.0021 -0.0055 1086 SER 72 HB2 -0.0020 -0.0020 -0.0026 1087 SER 72 OG -0.0047 -0.0010 -0.0042 1088 SER 72 HG1 -0.0053 -0.0008 -0.0027 1089 SER 72 C 0.0001 -0.0028 -0.0037 1090 SER 72 O 0.0012 -0.0032 -0.0049 1091 LEU 73 N 0.0020 -0.0011 -0.0027 1092 LEU 73 HN 0.0017 -0.0014 -0.0023 1093 LEU 73 CA 0.0032 -0.0017 -0.0027 1094 LEU 73 HA 0.0034 -0.0014 -0.0032 1095 LEU 73 CB 0.0034 -0.0027 -0.0015 1096 LEU 73 HB1 0.0043 -0.0031 -0.0016 1097 LEU 73 HB2 0.0035 -0.0031 -0.0011 1098 LEU 73 CG 0.0023 -0.0028 -0.0007 1099 LEU 73 HG 0.0013 -0.0025 -0.0006 1100 LEU 73 CD1 0.0025 -0.0038 0.0005 1101 LEU 73 HD11 0.0017 -0.0039 0.0011 1102 LEU 73 HD12 0.0026 -0.0042 0.0009 1103 LEU 73 HD13 0.0034 -0.0042 0.0004 1104 LEU 73 CD2 0.0021 -0.0024 -0.0012 1105 LEU 73 HD21 0.0019 -0.0016 -0.0021 1106 LEU 73 HD22 0.0013 -0.0024 -0.0006 1107 LEU 73 HD23 0.0030 -0.0027 -0.0013 1108 LEU 73 C 0.0043 -0.0018 -0.0033 1109 LEU 73 O 0.0042 -0.0019 -0.0030 1110 PHE 74 N 0.0020 -0.0034 -0.0103 1111 PHE 74 HN 0.0009 -0.0033 -0.0094 1112 PHE 74 CA 0.0021 -0.0034 -0.0100 1113 PHE 74 HA 0.0033 -0.0034 -0.0109 1114 PHE 74 CB 0.0026 -0.0029 -0.0078 1115 PHE 74 HB1 0.0025 -0.0029 -0.0075 1116 PHE 74 HB2 0.0014 -0.0028 -0.0068 1117 PHE 74 CG 0.0046 -0.0027 -0.0072 1118 PHE 74 CD1 0.0049 -0.0025 -0.0064 1119 PHE 74 HD1 0.0037 -0.0026 -0.0063 1120 PHE 74 CE1 0.0068 -0.0023 -0.0058 1121 PHE 74 HE1 0.0071 -0.0021 -0.0053 1122 PHE 74 CZ 0.0085 -0.0022 -0.0060 1123 PHE 74 HZ 0.0099 -0.0020 -0.0055 1124 PHE 74 CD2 0.0063 -0.0026 -0.0074 1125 PHE 74 HD2 0.0060 -0.0027 -0.0079 1126 PHE 74 CE2 0.0082 -0.0023 -0.0068 1127 PHE 74 HE2 0.0094 -0.0023 -0.0069 1128 PHE 74 C 0.0002 -0.0036 -0.0105 1129 PHE 74 O -0.0014 -0.0037 -0.0107 1130 HIS 75 N -0.0016 -0.0025 -0.0106 1131 HIS 75 HN 0.0007 -0.0022 -0.0105 1132 HIS 75 CA -0.0108 -0.0028 -0.0128 1133 HIS 75 HA -0.0129 -0.0038 -0.0118 1134 HIS 75 CB -0.0126 0.0023 -0.0211 1135 HIS 75 HB1 -0.0103 0.0034 -0.0221 1136 HIS 75 HB2 -0.0088 0.0050 -0.0242 1137 HIS 75 CD2 -0.0293 -0.0004 -0.0217 1138 HIS 75 HD2 -0.0306 -0.0041 -0.0163 1139 HIS 75 CG -0.0218 0.0028 -0.0245 1140 HIS 75 NE2 -0.0356 0.0022 -0.0275 1141 HIS 75 HE2 -0.0419 0.0009 -0.0272 1142 HIS 75 ND1 -0.0234 0.0073 -0.0319 1143 HIS 75 HD1 -0.0191 0.0103 -0.0353 1144 HIS 75 CE1 -0.0317 0.0068 -0.0334 1145 HIS 75 HE1 -0.0352 0.0096 -0.0388 1146 HIS 75 C -0.0158 -0.0066 -0.0083 1147 HIS 75 O -0.0142 -0.0066 -0.0078 1148 LEU 76 N -0.0142 -0.0038 -0.0194 1149 LEU 76 HN -0.0157 -0.0021 -0.0216 1150 LEU 76 CA -0.0161 -0.0036 -0.0142 1151 LEU 76 HA -0.0137 -0.0058 -0.0118 1152 LEU 76 CB -0.0182 -0.0024 -0.0126 1153 LEU 76 HB1 -0.0194 -0.0024 -0.0084 1154 LEU 76 HB2 -0.0210 0.0001 -0.0146 1155 LEU 76 CG -0.0154 -0.0042 -0.0137 1156 LEU 76 HG -0.0141 -0.0042 -0.0178 1157 LEU 76 CD1 -0.0180 -0.0025 -0.0126 1158 LEU 76 HD11 -0.0195 -0.0023 -0.0086 1159 LEU 76 HD12 -0.0160 -0.0038 -0.0132 1160 LEU 76 HD13 -0.0205 -0.0001 -0.0151 1161 LEU 76 CD2 -0.0117 -0.0076 -0.0105 1162 LEU 76 HD21 -0.0097 -0.0088 -0.0114 1163 LEU 76 HD22 -0.0097 -0.0088 -0.0114 1164 LEU 76 HD23 -0.0129 -0.0076 -0.0064 1165 LEU 76 C -0.0194 -0.0012 -0.0136 1166 LEU 76 O -0.0225 0.0016 -0.0159 1167 GLU 77 N -0.0166 -0.0007 -0.0048 1168 GLU 77 HN -0.0154 -0.0028 -0.0037 1169 GLU 77 CA -0.0154 0.0008 -0.0016 1170 GLU 77 HA -0.0167 0.0024 -0.0033 1171 GLU 77 CB -0.0131 -0.0034 0.0006 1172 GLU 77 HB1 -0.0123 -0.0020 0.0031 1173 GLU 77 HB2 -0.0116 -0.0052 0.0025 1174 GLU 77 CG -0.0137 -0.0072 -0.0030 1175 GLU 77 HG1 -0.0138 -0.0096 -0.0046 1176 GLU 77 HG2 -0.0156 -0.0053 -0.0056 1177 GLU 77 CD -0.0119 -0.0103 -0.0011 1178 GLU 77 OE1 -0.0097 -0.0134 0.0015 1179 GLU 77 OE2 -0.0127 -0.0101 -0.0026 1180 GLU 77 C -0.0148 0.0046 0.0019 1181 GLU 77 O -0.0133 0.0038 0.0045 1182 HIS 78 N -0.0127 0.0208 -0.0009 1183 HIS 78 HN -0.0148 0.0254 -0.0070 1184 HIS 78 CA -0.0163 0.0246 0.0077 1185 HIS 78 HA -0.0132 0.0188 0.0124 1186 HIS 78 CB -0.0203 0.0320 0.0024 1187 HIS 78 HB1 -0.0241 0.0366 0.0090 1188 HIS 78 HB2 -0.0226 0.0370 -0.0041 1189 HIS 78 CD2 -0.0141 0.0259 -0.0143 1190 HIS 78 HD2 -0.0143 0.0278 -0.0219 1191 HIS 78 CG -0.0165 0.0272 -0.0031 1192 HIS 78 NE2 -0.0113 0.0216 -0.0152 1193 HIS 78 HE2 -0.0091 0.0197 -0.0223 1194 HIS 78 ND1 -0.0152 0.0238 0.0031 1195 HIS 78 HD1 -0.0163 0.0239 0.0116 1196 HIS 78 CE1 -0.0120 0.0205 -0.0046 1197 HIS 78 HE1 -0.0102 0.0172 -0.0021 1198 HIS 78 C -0.0206 0.0296 0.0163 1199 HIS 78 O -0.0241 0.0357 0.0132 1200 HIS 79 N 0.0029 0.0400 0.0016 1201 HIS 79 HN 0.0049 0.0419 0.0048 1202 HIS 79 CA 0.0115 0.0501 0.0166 1203 HIS 79 HA 0.0043 0.0542 0.0111 1204 HIS 79 CB 0.0309 0.0351 0.0290 1205 HIS 79 HB1 0.0377 0.0445 0.0415 1206 HIS 79 HB2 0.0379 0.0296 0.0334 1207 HIS 79 CD2 0.0416 -0.0075 0.0165 1208 HIS 79 HD2 0.0472 -0.0151 0.0183 1209 HIS 79 CG 0.0333 0.0145 0.0200 1210 HIS 79 NE2 0.0425 -0.0192 0.0108 1211 HIS 79 HE2 0.0477 -0.0358 0.0071 1212 HIS 79 ND1 0.0292 0.0169 0.0169 1213 HIS 79 HD1 0.0234 0.0311 0.0187 1214 HIS 79 CE1 0.0348 -0.0038 0.0113 1215 HIS 79 HE1 0.0333 -0.0081 0.0073 1216 HIS 79 C 0.0127 0.0713 0.0297 1217 HIS 79 O 0.0209 0.0708 0.0383 1218 GLY 80 N -0.0619 -0.0155 -0.0063 1219 GLY 80 HN -0.0812 -0.0305 -0.0230 1220 GLY 80 CA -0.0715 -0.0008 0.0265 1221 GLY 80 HA1 -0.0499 0.0065 0.0275 1222 GLY 80 HA2 -0.1001 -0.0095 0.0269 1223 GLY 80 C -0.0726 0.0167 0.0596 1224 GLY 80 O -0.0920 0.0125 0.0630 1225 GLY 81 N -0.0236 -0.0618 -0.0087 1226 GLY 81 HN -0.0442 -0.0655 -0.0346 1227 GLY 81 CA -0.0069 -0.0646 0.0114 1228 GLY 81 HA1 -0.0171 -0.0845 -0.0046 1229 GLY 81 HA2 0.0151 -0.0787 0.0358 1230 GLY 81 C -0.0057 -0.0196 0.0207 1231 GLY 81 O 0.0108 -0.0156 0.0416 1232 LYS 82 N 0.0163 0.0018 0.0036 1233 LYS 82 HN 0.0237 -0.0067 0.0012 1234 LYS 82 CA 0.0087 0.0090 0.0068 1235 LYS 82 HA 0.0038 0.0204 0.0046 1236 LYS 82 CB 0.0163 0.0084 -0.0007 1237 LYS 82 HB1 0.0103 0.0138 0.0021 1238 LYS 82 HB2 0.0213 -0.0031 0.0015 1239 LYS 82 CG 0.0251 0.0158 -0.0146 1240 LYS 82 HG1 0.0306 0.0112 -0.0173 1241 LYS 82 HG2 0.0200 0.0276 -0.0167 1242 LYS 82 CD 0.0337 0.0137 -0.0221 1243 LYS 82 HD1 0.0285 0.0191 -0.0202 1244 LYS 82 HD2 0.0379 0.0018 -0.0189 1245 LYS 82 CE 0.0438 0.0189 -0.0360 1246 LYS 82 HE1 0.0499 0.0166 -0.0408 1247 LYS 82 HE2 0.0492 0.0131 -0.0378 1248 LYS 82 NZ 0.0392 0.0346 -0.0412 1249 LYS 82 HZ1 0.0338 0.0405 -0.0393 1250 LYS 82 HZ2 0.0339 0.0376 -0.0375 1251 LYS 82 HZ3 0.0461 0.0382 -0.0506 1252 LYS 82 C -0.0006 0.0027 0.0205 1253 LYS 82 O 0.0017 -0.0105 0.0265 1254 VAL 83 N -0.0021 0.0019 0.0122 1255 VAL 83 HN -0.0007 0.0012 0.0140 1256 VAL 83 CA -0.0020 0.0006 0.0083 1257 VAL 83 HA -0.0031 0.0012 0.0069 1258 VAL 83 CB -0.0035 0.0015 0.0066 1259 VAL 83 HB -0.0057 0.0036 0.0072 1260 VAL 83 CG1 -0.0020 0.0007 0.0084 1261 VAL 83 HG11 -0.0033 0.0015 0.0073 1262 VAL 83 HG12 -0.0019 0.0015 0.0114 1263 VAL 83 HG13 0.0001 -0.0014 0.0078 1264 VAL 83 CG2 -0.0037 0.0004 0.0025 1265 VAL 83 HG21 -0.0050 0.0012 0.0012 1266 VAL 83 HG22 -0.0016 -0.0017 0.0017 1267 VAL 83 HG23 -0.0047 0.0009 0.0012 1268 VAL 83 C 0.0010 -0.0023 0.0077 1269 VAL 83 O 0.0030 -0.0034 0.0098 1270 SER 84 N -0.0020 -0.0033 0.0057 1271 SER 84 HN -0.0025 -0.0028 0.0052 1272 SER 84 CA -0.0014 -0.0059 0.0055 1273 SER 84 HA -0.0009 -0.0063 0.0061 1274 SER 84 CB -0.0001 -0.0071 0.0068 1275 SER 84 HB1 -0.0006 -0.0068 0.0063 1276 SER 84 HB2 0.0007 -0.0061 0.0084 1277 SER 84 OG 0.0006 -0.0096 0.0068 1278 SER 84 HG1 0.0015 -0.0101 0.0078 1279 SER 84 C -0.0026 -0.0070 0.0033 1280 SER 84 O -0.0037 -0.0062 0.0021 1281 ILE 85 N -0.0005 -0.0057 0.0011 1282 ILE 85 HN 0.0003 -0.0066 0.0022 1283 ILE 85 CA 0.0009 -0.0059 -0.0007 1284 ILE 85 HA -0.0001 -0.0050 -0.0018 1285 ILE 85 CB 0.0024 -0.0073 0.0005 1286 ILE 85 HB 0.0036 -0.0083 0.0012 1287 ILE 85 CG2 0.0036 -0.0074 -0.0015 1288 ILE 85 HG21 0.0047 -0.0084 -0.0006 1289 ILE 85 HG22 0.0047 -0.0076 -0.0029 1290 ILE 85 HG23 0.0025 -0.0064 -0.0023 1291 ILE 85 CG1 0.0011 -0.0072 0.0027 1292 ILE 85 HG11 0.0023 -0.0083 0.0034 1293 ILE 85 HG12 0.0004 -0.0073 0.0041 1294 ILE 85 CD -0.0007 -0.0059 0.0021 1295 ILE 85 HD1 -0.0016 -0.0058 0.0038 1296 ILE 85 HD2 0.0000 -0.0059 0.0009 1297 ILE 85 HD3 -0.0018 -0.0048 0.0011 1298 ILE 85 C 0.0023 -0.0063 -0.0024 1299 ILE 85 O 0.0035 -0.0073 -0.0017 1300 LYS 86 N 0.0010 -0.0065 0.0028 1301 LYS 86 HN -0.0013 -0.0060 0.0022 1302 LYS 86 CA 0.0036 -0.0066 -0.0005 1303 LYS 86 HA 0.0064 -0.0072 0.0006 1304 LYS 86 CB 0.0019 -0.0059 -0.0032 1305 LYS 86 HB1 0.0010 -0.0060 -0.0013 1306 LYS 86 HB2 0.0042 -0.0060 -0.0053 1307 LYS 86 CG -0.0016 -0.0049 -0.0056 1308 LYS 86 HG1 -0.0007 -0.0047 -0.0077 1309 LYS 86 HG2 -0.0039 -0.0047 -0.0036 1310 LYS 86 CD -0.0033 -0.0043 -0.0078 1311 LYS 86 HD1 -0.0043 -0.0044 -0.0054 1312 LYS 86 HD2 -0.0009 -0.0045 -0.0095 1313 LYS 86 CE -0.0066 -0.0033 -0.0105 1314 LYS 86 HE1 -0.0056 -0.0031 -0.0130 1315 LYS 86 HE2 -0.0089 -0.0031 -0.0087 1316 LYS 86 NZ -0.0084 -0.0027 -0.0120 1317 LYS 86 HZ1 -0.0065 -0.0031 -0.0117 1318 LYS 86 HZ2 -0.0108 -0.0025 -0.0100 1319 LYS 86 HZ3 -0.0095 -0.0022 -0.0147 1320 LYS 86 C 0.0047 -0.0065 -0.0028 1321 LYS 86 O 0.0028 -0.0061 -0.0025 1322 GLY 87 N 0.0110 -0.0008 -0.0025 1323 GLY 87 HN 0.0109 -0.0014 -0.0016 1324 GLY 87 CA 0.0120 -0.0009 -0.0043 1325 GLY 87 HA1 0.0127 -0.0023 -0.0045 1326 GLY 87 HA2 0.0121 -0.0001 -0.0051 1327 GLY 87 C 0.0120 -0.0001 -0.0050 1328 GLY 87 O 0.0112 0.0009 -0.0042 1329 HIS 88 N 0.0160 -0.0024 -0.0034 1330 HIS 88 HN 0.0166 -0.0042 -0.0063 1331 HIS 88 CA 0.0157 -0.0000 -0.0002 1332 HIS 88 HA 0.0175 0.0030 0.0012 1333 HIS 88 CB 0.0175 0.0001 -0.0023 1334 HIS 88 HB1 0.0156 -0.0029 -0.0035 1335 HIS 88 HB2 0.0205 0.0007 -0.0051 1336 HIS 88 CD2 0.0173 0.0031 0.0016 1337 HIS 88 HD2 0.0161 0.0007 0.0002 1338 HIS 88 CG 0.0181 0.0032 0.0007 1339 HIS 88 NE2 0.0183 0.0068 0.0048 1340 HIS 88 HE2 0.0179 0.0077 0.0063 1341 HIS 88 ND1 0.0197 0.0070 0.0033 1342 HIS 88 HD1 0.0206 0.0079 0.0034 1343 HIS 88 CE1 0.0197 0.0090 0.0058 1344 HIS 88 HE1 0.0206 0.0120 0.0083 1345 HIS 88 C 0.0115 -0.0011 0.0035 1346 HIS 88 O 0.0086 -0.0045 0.0030 1347 HIS 89 N 0.0381 0.0032 -0.0027 1348 HIS 89 HN 0.0486 0.0132 -0.0020 1349 HIS 89 CA 0.0246 0.0011 0.0163 1350 HIS 89 HA 0.0285 0.0103 0.0268 1351 HIS 89 CB 0.0078 -0.0145 0.0160 1352 HIS 89 HB1 -0.0013 -0.0146 0.0312 1353 HIS 89 HB2 0.0026 -0.0246 0.0062 1354 HIS 89 CD2 0.0067 -0.0279 -0.0069 1355 HIS 89 HD2 0.0025 -0.0380 -0.0183 1356 HIS 89 CG 0.0099 -0.0164 0.0088 1357 HIS 89 NE2 0.0096 -0.0245 -0.0055 1358 HIS 89 HE2 0.0077 -0.0310 -0.0142 1359 HIS 89 ND1 0.0148 -0.0059 0.0199 1360 HIS 89 HD1 0.0180 0.0037 0.0322 1361 HIS 89 CE1 0.0145 -0.0111 0.0108 1362 HIS 89 HE1 0.0174 -0.0058 0.0159 1363 HIS 89 C 0.0224 0.0035 0.0245 1364 HIS 89 O 0.0108 0.0010 0.0395 1365 HIS 90 N 0.0082 0.0003 0.0012 1366 HIS 90 HN 0.0106 -0.0003 0.0005 1367 HIS 90 CA 0.0006 -0.0002 0.0058 1368 HIS 90 HA -0.0009 -0.0003 0.0066 1369 HIS 90 CB -0.0055 0.0055 0.0037 1370 HIS 90 HB1 -0.0109 0.0045 0.0075 1371 HIS 90 HB2 -0.0037 0.0066 0.0017 1372 HIS 90 CD2 -0.0025 0.0144 -0.0065 1373 HIS 90 HD2 0.0032 0.0139 -0.0091 1374 HIS 90 CG -0.0070 0.0110 -0.0008 1375 HIS 90 NE2 -0.0062 0.0191 -0.0089 1376 HIS 90 HE2 -0.0042 0.0222 -0.0130 1377 HIS 90 ND1 -0.0138 0.0138 0.0002 1378 HIS 90 HD1 -0.0186 0.0129 0.0036 1379 HIS 90 CE1 -0.0130 0.0186 -0.0049 1380 HIS 90 HE1 -0.0174 0.0217 -0.0054 1381 HIS 90 C 0.0002 -0.0064 0.0119 1382 HIS 90 O -0.0060 -0.0070 0.0158 1383 HIS 91 N 0.0104 -0.0009 0.0095 1384 HIS 91 HN 0.0091 -0.0016 0.0088 1385 HIS 91 CA 0.0095 -0.0011 0.0084 1386 HIS 91 HA 0.0103 -0.0013 0.0103 1387 HIS 91 CB 0.0063 -0.0032 0.0076 1388 HIS 91 HB1 0.0056 -0.0034 0.0069 1389 HIS 91 HB2 0.0053 -0.0031 0.0057 1390 HIS 91 CD2 0.0033 -0.0069 0.0110 1391 HIS 91 HD2 0.0020 -0.0071 0.0094 1392 HIS 91 CG 0.0052 -0.0052 0.0105 1393 HIS 91 NE2 0.0033 -0.0082 0.0142 1394 HIS 91 HE2 0.0023 -0.0095 0.0155 1395 HIS 91 ND1 0.0064 -0.0055 0.0133 1396 HIS 91 HD1 0.0078 -0.0046 0.0137 1397 HIS 91 CE1 0.0052 -0.0073 0.0155 1398 HIS 91 HE1 0.0057 -0.0080 0.0181 1399 HIS 91 C 0.0104 0.0008 0.0054 1400 HIS 91 O 0.0108 0.0019 0.0034 1401 TYR 92 N 0.0067 0.0015 0.0064 1402 TYR 92 HN 0.0065 0.0024 0.0054 1403 TYR 92 CA 0.0061 -0.0004 0.0071 1404 TYR 92 HA 0.0061 -0.0014 0.0079 1405 TYR 92 CB 0.0044 -0.0012 0.0055 1406 TYR 92 HB1 0.0040 -0.0025 0.0060 1407 TYR 92 HB2 0.0043 -0.0001 0.0045 1408 TYR 92 CG 0.0034 -0.0017 0.0046 1409 TYR 92 CD1 0.0032 -0.0003 0.0033 1410 TYR 92 HD1 0.0039 0.0012 0.0029 1411 TYR 92 CE1 0.0023 -0.0008 0.0024 1412 TYR 92 HE1 0.0022 0.0002 0.0014 1413 TYR 92 CZ 0.0015 -0.0028 0.0029 1414 TYR 92 OH 0.0006 -0.0033 0.0021 1415 TYR 92 HH 0.0003 -0.0047 0.0028 1416 TYR 92 CD2 0.0026 -0.0036 0.0050 1417 TYR 92 HD2 0.0027 -0.0047 0.0060 1418 TYR 92 CE2 0.0016 -0.0042 0.0042 1419 TYR 92 HE2 0.0010 -0.0057 0.0046 1420 TYR 92 C 0.0070 -0.0004 0.0083 1421 TYR 92 O 0.0074 0.0008 0.0079 1422 ILE 93 N 0.0097 0.0003 0.0010 1423 ILE 93 HN 0.0102 0.0005 0.0009 1424 ILE 93 CA 0.0095 0.0000 0.0003 1425 ILE 93 HA 0.0091 -0.0001 0.0004 1426 ILE 93 CB 0.0100 0.0000 -0.0001 1427 ILE 93 HB 0.0105 0.0001 -0.0002 1428 ILE 93 CG2 0.0103 0.0003 0.0003 1429 ILE 93 HG21 0.0107 0.0002 -0.0000 1430 ILE 93 HG22 0.0099 0.0002 0.0005 1431 ILE 93 HG23 0.0105 0.0005 0.0007 1432 ILE 93 CG1 0.0098 -0.0003 -0.0008 1433 ILE 93 HG11 0.0094 -0.0004 -0.0007 1434 ILE 93 HG12 0.0095 -0.0005 -0.0010 1435 ILE 93 CD 0.0103 -0.0003 -0.0013 1436 ILE 93 HD1 0.0107 -0.0002 -0.0014 1437 ILE 93 HD2 0.0101 -0.0005 -0.0017 1438 ILE 93 HD3 0.0106 -0.0002 -0.0011 1439 ILE 93 C 0.0092 -0.0002 -0.0000 1440 ILE 93 O 0.0096 -0.0001 -0.0002 1441 SER 94 N 0.0068 0.0022 -0.0017 1442 SER 94 HN 0.0077 0.0039 -0.0007 1443 SER 94 CA 0.0039 0.0011 -0.0040 1444 SER 94 HA 0.0030 -0.0007 -0.0050 1445 SER 94 CB 0.0015 0.0045 -0.0049 1446 SER 94 HB1 0.0021 0.0061 -0.0042 1447 SER 94 HB2 0.0016 0.0063 -0.0045 1448 SER 94 OG -0.0016 0.0037 -0.0073 1449 SER 94 HG1 -0.0019 0.0027 -0.0077 1450 SER 94 C 0.0041 -0.0010 -0.0043 1451 SER 94 O 0.0054 0.0001 -0.0032 1452 ALA 95 N -0.0020 -0.0037 -0.0025 1453 ALA 95 HN -0.0035 -0.0040 -0.0030 1454 ALA 95 CA -0.0013 -0.0045 -0.0009 1455 ALA 95 HA 0.0002 -0.0042 -0.0004 1456 ALA 95 CB -0.0025 -0.0059 0.0004 1457 ALA 95 HB1 -0.0041 -0.0062 -0.0000 1458 ALA 95 HB2 -0.0020 -0.0065 0.0017 1459 ALA 95 HB3 -0.0025 -0.0060 0.0006 1460 ALA 95 C -0.0013 -0.0044 -0.0010 1461 ALA 95 O -0.0028 -0.0045 -0.0018 1462 ASP 96 N -0.0008 -0.0055 -0.0005 1463 ASP 96 HN 0.0013 -0.0052 0.0001 1464 ASP 96 CA -0.0006 -0.0057 0.0000 1465 ASP 96 HA -0.0022 -0.0051 -0.0017 1466 ASP 96 CB 0.0029 -0.0047 0.0002 1467 ASP 96 HB1 0.0031 -0.0049 0.0006 1468 ASP 96 HB2 0.0046 -0.0053 0.0019 1469 ASP 96 CG 0.0042 -0.0025 -0.0026 1470 ASP 96 OD1 0.0072 -0.0016 -0.0025 1471 ASP 96 OD2 0.0023 -0.0016 -0.0048 1472 ASP 96 C -0.0019 -0.0080 0.0028 1473 ASP 96 O -0.0025 -0.0092 0.0043 1474 HIS 97 N 0.0006 -0.0024 0.0014 1475 HIS 97 HN -0.0026 -0.0017 0.0033 1476 HIS 97 CA 0.0004 -0.0066 -0.0004 1477 HIS 97 HA 0.0023 -0.0053 -0.0008 1478 HIS 97 CB -0.0050 -0.0091 0.0011 1479 HIS 97 HB1 -0.0050 -0.0123 -0.0003 1480 HIS 97 HB2 -0.0070 -0.0107 0.0014 1481 HIS 97 CD2 -0.0078 -0.0041 0.0048 1482 HIS 97 HD2 -0.0057 -0.0050 0.0033 1483 HIS 97 CG -0.0078 -0.0055 0.0041 1484 HIS 97 NE2 -0.0111 -0.0008 0.0079 1485 HIS 97 HE2 -0.0114 0.0016 0.0092 1486 HIS 97 ND1 -0.0110 -0.0034 0.0067 1487 HIS 97 HD1 -0.0118 -0.0039 0.0068 1488 HIS 97 CE1 -0.0129 -0.0005 0.0089 1489 HIS 97 HE1 -0.0156 0.0019 0.0113 1490 HIS 97 C 0.0029 -0.0107 -0.0036 1491 HIS 97 O 0.0045 -0.0136 -0.0057 1492 HIS 98 N 0.0168 -0.0242 -0.0073 1493 HIS 98 HN 0.0135 -0.0173 -0.0018 1494 HIS 98 CA 0.0099 -0.0096 0.0053 1495 HIS 98 HA 0.0166 -0.0240 0.0117 1496 HIS 98 CB 0.0005 0.0110 -0.0166 1497 HIS 98 HB1 -0.0063 0.0256 -0.0236 1498 HIS 98 HB2 0.0057 0.0000 -0.0366 1499 HIS 98 CD2 -0.0192 0.0531 -0.0020 1500 HIS 98 HD2 -0.0270 0.0699 -0.0084 1501 HIS 98 CG -0.0068 0.0264 -0.0044 1502 HIS 98 NE2 -0.0204 0.0554 0.0111 1503 HIS 98 HE2 -0.0284 0.0726 0.0157 1504 HIS 98 ND1 -0.0001 0.0120 0.0072 1505 HIS 98 HD1 0.0092 -0.0081 0.0085 1506 HIS 98 CE1 -0.0086 0.0302 0.0160 1507 HIS 98 HE1 -0.0065 0.0254 0.0256 1508 HIS 98 C 0.0030 0.0049 0.0333 1509 HIS 98 O 0.0001 0.0110 0.0373 1510 GLY 99 N 0.0039 -0.0113 0.0242 1511 GLY 99 HN 0.0034 -0.0127 0.0271 1512 GLY 99 CA 0.0073 -0.0103 0.0214 1513 GLY 99 HA1 0.0092 -0.0098 0.0198 1514 GLY 99 HA2 0.0094 -0.0115 0.0233 1515 GLY 99 C 0.0054 -0.0085 0.0181 1516 GLY 99 O 0.0014 -0.0082 0.0182 1517 HIS 100 N 0.0142 -0.0113 0.0168 1518 HIS 100 HN 0.0226 -0.0163 0.0162 1519 HIS 100 CA 0.0101 -0.0054 0.0043 1520 HIS 100 HA 0.0063 -0.0031 0.0046 1521 HIS 100 CB 0.0201 -0.0088 -0.0069 1522 HIS 100 HB1 0.0171 -0.0044 -0.0164 1523 HIS 100 HB2 0.0242 -0.0113 -0.0072 1524 HIS 100 CD2 0.0278 -0.0145 -0.0038 1525 HIS 100 HD2 0.0203 -0.0101 -0.0024 1526 HIS 100 CG 0.0288 -0.0146 -0.0055 1527 HIS 100 NE2 0.0388 -0.0211 -0.0046 1528 HIS 100 HE2 0.0411 -0.0227 -0.0042 1529 HIS 100 ND1 0.0401 -0.0213 -0.0073 1530 HIS 100 HD1 0.0433 -0.0229 -0.0088 1531 HIS 100 CE1 0.0457 -0.0250 -0.0066 1532 HIS 100 HE1 0.0550 -0.0304 -0.0080 1533 HIS 100 C 0.0015 0.0011 0.0001 1534 HIS 100 O 0.0028 0.0002 0.0004 1535 VAL 101 N 0.0077 -0.0011 -0.0011 1536 VAL 101 HN 0.0080 -0.0016 -0.0001 1537 VAL 101 CA 0.0052 0.0002 -0.0033 1538 VAL 101 HA 0.0037 0.0001 -0.0030 1539 VAL 101 CB 0.0030 0.0001 -0.0028 1540 VAL 101 HB 0.0047 -0.0001 -0.0028 1541 VAL 101 CG1 0.0005 0.0015 -0.0052 1542 VAL 101 HG11 0.0017 0.0026 -0.0074 1543 VAL 101 HG12 -0.0013 0.0016 -0.0052 1544 VAL 101 HG13 -0.0009 0.0013 -0.0047 1545 VAL 101 CG2 0.0012 -0.0014 0.0001 1546 VAL 101 HG21 -0.0004 -0.0013 0.0002 1547 VAL 101 HG22 0.0029 -0.0025 0.0020 1548 VAL 101 HG23 -0.0003 -0.0015 0.0006 1549 VAL 101 C 0.0067 0.0018 -0.0064 1550 VAL 101 O 0.0094 0.0019 -0.0070 1551 SER 102 N 0.0118 0.0034 -0.0066 1552 SER 102 HN 0.0106 0.0025 -0.0073 1553 SER 102 CA 0.0120 0.0060 -0.0066 1554 SER 102 HA 0.0135 0.0066 -0.0057 1555 SER 102 CB 0.0105 0.0075 -0.0076 1556 SER 102 HB1 0.0108 0.0070 -0.0074 1557 SER 102 HB2 0.0109 0.0094 -0.0074 1558 SER 102 OG 0.0084 0.0071 -0.0089 1559 SER 102 HG1 0.0079 0.0057 -0.0091 1560 SER 102 C 0.0116 0.0065 -0.0069 1561 SER 102 O 0.0121 0.0052 -0.0065 1562 THR 103 N 0.0122 0.0100 0.0019 1563 THR 103 HN 0.0111 0.0110 0.0015 1564 THR 103 CA 0.0133 0.0091 0.0032 1565 THR 103 HA 0.0145 0.0081 0.0024 1566 THR 103 CB 0.0135 0.0091 0.0056 1567 THR 103 HB 0.0139 0.0087 0.0057 1568 THR 103 OG1 0.0147 0.0081 0.0068 1569 THR 103 HG1 0.0149 0.0080 0.0082 1570 THR 103 CG2 0.0118 0.0106 0.0068 1571 THR 103 HG21 0.0120 0.0105 0.0086 1572 THR 103 HG22 0.0108 0.0114 0.0060 1573 THR 103 HG23 0.0114 0.0110 0.0069 1574 THR 103 C 0.0126 0.0097 0.0029 1575 THR 103 O 0.0111 0.0110 0.0027 1576 LYS 104 N 0.0038 0.0191 0.0112 1577 LYS 104 HN 0.0058 0.0149 0.0120 1578 LYS 104 CA 0.0002 0.0231 0.0080 1579 LYS 104 HA -0.0003 0.0282 0.0099 1580 LYS 104 CB -0.0041 0.0222 0.0015 1581 LYS 104 HB1 -0.0044 0.0234 0.0016 1582 LYS 104 HB2 -0.0068 0.0259 -0.0005 1583 LYS 104 CG -0.0043 0.0153 -0.0023 1584 LYS 104 HG1 -0.0046 0.0145 -0.0031 1585 LYS 104 HG2 -0.0013 0.0114 0.0001 1586 LYS 104 CD -0.0081 0.0144 -0.0081 1587 LYS 104 HD1 -0.0075 0.0146 -0.0073 1588 LYS 104 HD2 -0.0110 0.0187 -0.0101 1589 LYS 104 CE -0.0087 0.0079 -0.0123 1590 LYS 104 HE1 -0.0091 0.0077 -0.0130 1591 LYS 104 HE2 -0.0059 0.0036 -0.0104 1592 LYS 104 NZ -0.0125 0.0073 -0.0180 1593 LYS 104 HZ1 -0.0135 0.0043 -0.0210 1594 LYS 104 HZ2 -0.0150 0.0117 -0.0194 1595 LYS 104 HZ3 -0.0120 0.0048 -0.0185 1596 LYS 104 C 0.0009 0.0220 0.0085 1597 LYS 104 O 0.0037 0.0171 0.0101 1598 GLU 105 N 0.0123 0.0101 0.0168 1599 GLU 105 HN 0.0185 0.0131 0.0150 1600 GLU 105 CA 0.0087 0.0033 0.0095 1601 GLU 105 HA 0.0021 0.0002 0.0115 1602 GLU 105 CB 0.0136 0.0017 0.0014 1603 GLU 105 HB1 0.0205 0.0048 -0.0009 1604 GLU 105 HB2 0.0136 0.0029 0.0034 1605 GLU 105 CG 0.0097 -0.0056 -0.0064 1606 GLU 105 HG1 0.0029 -0.0088 -0.0042 1607 GLU 105 HG2 0.0101 -0.0070 -0.0091 1608 GLU 105 CD 0.0143 -0.0071 -0.0139 1609 GLU 105 OE1 0.0112 -0.0093 -0.0141 1610 GLU 105 OE2 0.0208 -0.0061 -0.0195 1611 GLU 105 C 0.0086 0.0019 0.0072 1612 GLU 105 O 0.0149 0.0058 0.0067 1613 HIS 106 N 0.0012 0.0014 0.0052 1614 HIS 106 HN -0.0008 0.0025 0.0004 1615 HIS 106 CA -0.0020 0.0050 0.0105 1616 HIS 106 HA -0.0055 0.0077 0.0071 1617 HIS 106 CB 0.0008 0.0031 0.0145 1618 HIS 106 HB1 -0.0022 0.0063 0.0180 1619 HIS 106 HB2 0.0045 0.0003 0.0182 1620 HIS 106 CD2 0.0075 -0.0039 0.0078 1621 HIS 106 HD2 0.0115 -0.0071 0.0105 1622 HIS 106 CG 0.0024 0.0009 0.0091 1623 HIS 106 NE2 0.0066 -0.0039 0.0019 1624 HIS 106 HE2 0.0096 -0.0070 -0.0013 1625 HIS 106 ND1 -0.0017 0.0039 0.0042 1626 HIS 106 HD1 -0.0058 0.0075 0.0040 1627 HIS 106 CE1 0.0010 0.0008 -0.0001 1628 HIS 106 HE1 -0.0009 0.0019 -0.0047 1629 HIS 106 C -0.0045 0.0080 0.0161 1630 HIS 106 O -0.0020 0.0062 0.0192 1631 HIS 107 N -0.0052 -0.0009 0.0133 1632 HIS 107 HN -0.0045 -0.0003 0.0146 1633 HIS 107 CA -0.0039 -0.0020 0.0112 1634 HIS 107 HA -0.0035 -0.0024 0.0105 1635 HIS 107 CB -0.0014 -0.0021 0.0117 1636 HIS 107 HB1 -0.0018 -0.0016 0.0127 1637 HIS 107 HB2 -0.0002 -0.0017 0.0127 1638 HIS 107 CD2 -0.0001 -0.0037 0.0086 1639 HIS 107 HD2 -0.0010 -0.0034 0.0091 1640 HIS 107 CG -0.0001 -0.0032 0.0096 1641 HIS 107 NE2 0.0012 -0.0047 0.0067 1642 HIS 107 HE2 0.0014 -0.0053 0.0055 1643 HIS 107 ND1 0.0012 -0.0039 0.0084 1644 HIS 107 HD1 0.0015 -0.0037 0.0088 1645 HIS 107 CE1 0.0019 -0.0048 0.0067 1646 HIS 107 HE1 0.0030 -0.0055 0.0053 1647 HIS 107 C -0.0054 -0.0027 0.0094 1648 HIS 107 O -0.0067 -0.0024 0.0099 1649 ASP 108 N -0.0083 0.0018 -0.0043 1650 ASP 108 HN -0.0041 -0.0002 -0.0023 1651 ASP 108 CA -0.0133 -0.0006 -0.0108 1652 ASP 108 HA -0.0160 -0.0007 -0.0131 1653 ASP 108 CB -0.0183 0.0042 -0.0108 1654 ASP 108 HB1 -0.0158 0.0036 -0.0092 1655 ASP 108 HB2 -0.0197 0.0095 -0.0073 1656 ASP 108 CG -0.0250 0.0037 -0.0171 1657 ASP 108 OD1 -0.0256 -0.0011 -0.0219 1658 ASP 108 OD2 -0.0293 0.0081 -0.0169 1659 ASP 108 C -0.0097 -0.0079 -0.0141 1660 ASP 108 O -0.0037 -0.0106 -0.0113 1661 HIS 109 N -0.0212 0.0029 -0.0043 1662 HIS 109 HN -0.0312 0.0033 -0.0015 1663 HIS 109 CA -0.0165 -0.0061 -0.0146 1664 HIS 109 HA -0.0058 -0.0043 -0.0153 1665 HIS 109 CB -0.0235 -0.0111 -0.0180 1666 HIS 109 HB1 -0.0220 -0.0188 -0.0262 1667 HIS 109 HB2 -0.0345 -0.0109 -0.0151 1668 HIS 109 CD2 -0.0226 -0.0012 -0.0081 1669 HIS 109 HD2 -0.0328 0.0002 -0.0042 1670 HIS 109 CG -0.0172 -0.0060 -0.0143 1671 HIS 109 NE2 -0.0126 0.0023 -0.0070 1672 HIS 109 HE2 -0.0138 0.0061 -0.0029 1673 HIS 109 ND1 -0.0037 -0.0055 -0.0171 1674 HIS 109 HD1 0.0030 -0.0083 -0.0215 1675 HIS 109 CE1 -0.0016 -0.0004 -0.0125 1676 HIS 109 HE1 0.0083 0.0013 -0.0131 1677 HIS 109 C -0.0172 -0.0131 -0.0216 1678 HIS 109 O -0.0095 -0.0192 -0.0295 1679 ASP 110 N -0.0152 -0.0094 -0.0151 1680 ASP 110 HN -0.0176 -0.0060 -0.0173 1681 ASP 110 CA -0.0117 -0.0078 -0.0118 1682 ASP 110 HA -0.0118 -0.0111 -0.0120 1683 ASP 110 CB -0.0124 -0.0009 -0.0123 1684 ASP 110 HB1 -0.0093 0.0005 -0.0095 1685 ASP 110 HB2 -0.0126 0.0024 -0.0125 1686 ASP 110 CG -0.0166 0.0003 -0.0162 1687 ASP 110 OD1 -0.0190 -0.0043 -0.0185 1688 ASP 110 OD2 -0.0172 0.0060 -0.0167 1689 ASP 110 C -0.0068 -0.0079 -0.0072 1690 ASP 110 O -0.0033 -0.0085 -0.0041 1691 THR 111 N -0.0030 -0.0065 -0.0031 1692 THR 111 HN -0.0043 -0.0063 -0.0043 1693 THR 111 CA -0.0006 -0.0063 -0.0009 1694 THR 111 HA 0.0006 -0.0062 0.0003 1695 THR 111 CB -0.0005 -0.0034 -0.0002 1696 THR 111 HB 0.0015 -0.0032 0.0017 1697 THR 111 OG1 -0.0015 -0.0036 -0.0012 1698 THR 111 HG1 -0.0005 -0.0052 -0.0006 1699 THR 111 CG2 -0.0017 -0.0004 -0.0008 1700 THR 111 HG21 -0.0036 -0.0005 -0.0026 1701 THR 111 HG22 -0.0015 0.0018 -0.0002 1702 THR 111 HG23 -0.0008 -0.0000 0.0001 1703 THR 111 C 0.0003 -0.0093 -0.0006 1704 THR 111 O 0.0021 -0.0095 0.0011 1705 THR 112 N -0.0034 -0.0062 -0.0026 1706 THR 112 HN -0.0039 -0.0066 -0.0026 1707 THR 112 CA -0.0014 -0.0047 -0.0031 1708 THR 112 HA -0.0011 -0.0044 -0.0033 1709 THR 112 CB 0.0001 -0.0041 -0.0013 1710 THR 112 HB -0.0001 -0.0044 -0.0011 1711 THR 112 OG1 0.0002 -0.0048 0.0008 1712 THR 112 HG1 -0.0010 -0.0059 0.0013 1713 THR 112 CG2 0.0021 -0.0025 -0.0018 1714 THR 112 HG21 0.0023 -0.0023 -0.0020 1715 THR 112 HG22 0.0032 -0.0022 -0.0004 1716 THR 112 HG23 0.0023 -0.0018 -0.0033 1717 THR 112 C -0.0014 -0.0039 -0.0052 1718 THR 112 O -0.0020 -0.0043 -0.0055 1719 PHE 113 N 0.0010 -0.0040 0.0041 1720 PHE 113 HN 0.0010 -0.0038 0.0039 1721 PHE 113 CA 0.0008 -0.0033 0.0030 1722 PHE 113 HA 0.0009 -0.0034 0.0034 1723 PHE 113 CB -0.0004 -0.0037 0.0016 1724 PHE 113 HB1 -0.0006 -0.0033 0.0009 1725 PHE 113 HB2 -0.0004 -0.0033 0.0012 1726 PHE 113 CG -0.0011 -0.0053 0.0019 1727 PHE 113 CD1 -0.0017 -0.0061 0.0014 1728 PHE 113 HD1 -0.0017 -0.0055 0.0009 1729 PHE 113 CE1 -0.0024 -0.0076 0.0016 1730 PHE 113 HE1 -0.0029 -0.0081 0.0013 1731 PHE 113 CZ -0.0024 -0.0084 0.0023 1732 PHE 113 HZ -0.0029 -0.0095 0.0026 1733 PHE 113 CD2 -0.0011 -0.0062 0.0025 1734 PHE 113 HD2 -0.0006 -0.0056 0.0029 1735 PHE 113 CE2 -0.0017 -0.0077 0.0028 1736 PHE 113 HE2 -0.0017 -0.0083 0.0034 1737 PHE 113 C 0.0014 -0.0017 0.0027 1738 PHE 113 O 0.0019 -0.0012 0.0032 1739 GLU 114 N 0.0046 0.0070 0.0006 1740 GLU 114 HN 0.0012 0.0118 -0.0016 1741 GLU 114 CA 0.0099 0.0024 -0.0015 1742 GLU 114 HA 0.0124 -0.0024 0.0028 1743 GLU 114 CB 0.0143 0.0020 -0.0102 1744 GLU 114 HB1 0.0184 -0.0016 -0.0117 1745 GLU 114 HB2 0.0118 0.0069 -0.0146 1746 GLU 114 CG 0.0169 -0.0002 -0.0113 1747 GLU 114 HG1 0.0132 0.0036 -0.0108 1748 GLU 114 HG2 0.0190 -0.0048 -0.0065 1749 GLU 114 CD 0.0219 -0.0014 -0.0195 1750 GLU 114 OE1 0.0250 -0.0043 -0.0205 1751 GLU 114 OE2 0.0226 0.0006 -0.0249 1752 GLU 114 C 0.0077 0.0047 -0.0012 1753 GLU 114 O 0.0024 0.0104 -0.0014 1754 GLU 115 N 0.0066 -0.0096 -0.0007 1755 GLU 115 HN 0.0097 -0.0141 -0.0004 1756 GLU 115 CA 0.0057 -0.0087 -0.0001 1757 GLU 115 HA 0.0024 -0.0068 0.0047 1758 GLU 115 CB 0.0099 -0.0153 0.0013 1759 GLU 115 HB1 0.0096 -0.0147 0.0009 1760 GLU 115 HB2 0.0134 -0.0178 -0.0029 1761 GLU 115 CG 0.0097 -0.0194 0.0089 1762 GLU 115 HG1 0.0099 -0.0201 0.0097 1763 GLU 115 HG2 0.0063 -0.0171 0.0131 1764 GLU 115 CD 0.0140 -0.0259 0.0100 1765 GLU 115 OE1 0.0147 -0.0261 0.0085 1766 GLU 115 OE2 0.0165 -0.0308 0.0124 1767 GLU 115 C 0.0050 -0.0041 -0.0063 1768 GLU 115 O 0.0067 -0.0030 -0.0126 1769 ILE 116 N 0.0054 -0.0083 -0.0043 1770 ILE 116 HN 0.0055 -0.0083 -0.0007 1771 ILE 116 CA 0.0046 -0.0072 -0.0079 1772 ILE 116 HA 0.0043 -0.0069 -0.0115 1773 ILE 116 CB 0.0017 -0.0034 -0.0065 1774 ILE 116 HB 0.0019 -0.0037 -0.0025 1775 ILE 116 CG2 -0.0010 -0.0000 -0.0068 1776 ILE 116 HG21 -0.0004 -0.0007 -0.0046 1777 ILE 116 HG22 -0.0031 0.0028 -0.0053 1778 ILE 116 HG23 -0.0014 0.0005 -0.0108 1779 ILE 116 CG1 0.0010 -0.0026 -0.0097 1780 ILE 116 HG11 0.0007 -0.0023 -0.0137 1781 ILE 116 HG12 0.0030 -0.0051 -0.0095 1782 ILE 116 CD -0.0019 0.0011 -0.0081 1783 ILE 116 HD1 -0.0017 0.0009 -0.0042 1784 ILE 116 HD2 -0.0022 0.0015 -0.0105 1785 ILE 116 HD3 -0.0040 0.0038 -0.0085 1786 ILE 116 C 0.0074 -0.0108 -0.0082 1787 ILE 116 O 0.0086 -0.0123 -0.0043 1788 ILE 117 N 0.0173 -0.0423 -0.0126 1789 ILE 117 HN 0.0142 -0.0524 0.0031 1790 ILE 117 CA 0.0090 -0.0281 -0.0107 1791 ILE 117 HA 0.0087 -0.0124 -0.0254 1792 ILE 117 CB -0.0082 -0.0189 0.0129 1793 ILE 117 HB -0.0084 -0.0345 0.0285 1794 ILE 117 CG2 -0.0160 -0.0080 0.0170 1795 ILE 117 HG21 -0.0286 -0.0006 0.0336 1796 ILE 117 HG22 -0.0101 -0.0221 0.0196 1797 ILE 117 HG23 -0.0154 0.0068 0.0015 1798 ILE 117 CG1 -0.0181 0.0005 0.0128 1799 ILE 117 HG11 -0.0135 0.0108 -0.0059 1800 ILE 117 HG12 -0.0305 0.0138 0.0233 1801 ILE 117 CD -0.0190 -0.0097 0.0245 1802 ILE 117 HD1 -0.0072 -0.0222 0.0142 1803 ILE 117 HD2 -0.0240 -0.0195 0.0435 1804 ILE 117 HD3 -0.0270 0.0055 0.0248 1805 ILE 117 C 0.0183 -0.0428 -0.0141 1806 ILE 117 O 0.0240 -0.0643 -0.0039 1807 ILE 118 N 0.0132 -0.0097 -0.0180 1808 ILE 118 HN 0.0025 -0.0163 -0.0246 1809 ILE 118 CA -0.0091 0.0544 0.0279 1810 ILE 118 HA 0.0144 0.0066 -0.0053 1811 ILE 118 CB -0.0174 -0.0064 -0.0200 1812 ILE 118 HB -0.0312 -0.0088 -0.0239 1813 ILE 118 CG2 -0.0287 0.0066 -0.0117 1814 ILE 118 HG21 -0.0422 -0.0005 -0.0191 1815 ILE 118 HG22 -0.0372 0.0196 -0.0030 1816 ILE 118 HG23 -0.0155 0.0103 -0.0069 1817 ILE 118 CG1 -0.0092 -0.0258 -0.0336 1818 ILE 118 HG11 -0.0241 -0.0316 -0.0402 1819 ILE 118 HG12 -0.0041 -0.0355 -0.0403 1820 ILE 118 CD 0.0112 -0.0262 -0.0309 1821 ILE 118 HD1 0.0162 -0.0407 -0.0412 1822 ILE 118 HD2 0.0066 -0.0174 -0.0249 1823 ILE 118 HD3 0.0267 -0.0210 -0.0246 1824 ILE 118 C -0.0077 0.0202 0.0019 1825 ILE 118 OT1 -0.0198 0.0195 -0.0005 1826 ILE 118 OT2 0.0016 0.0105 -0.0042