============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 13 1.000 188.569 230.663 198.407 -99.200 -91.000 HIS 19 0.900 187.491 232.735 181.546 -99.200 -91.000 TYR 20 0.840 187.861 224.252 184.714 -99.200 -91.000 PHE 26 1.000 188.679 214.014 175.401 -99.200 -91.000 PHE 36 1.000 170.476 221.617 176.789 -99.200 -91.000 HIS 52 0.900 180.099 230.195 181.668 -99.200 -91.000 PHE 80 1.000 162.530 218.415 187.030 -99.200 -91.000 HIS 104 0.900 173.443 242.311 210.932 -99.200 -91.000 TRP 112 1.040 165.010 235.417 198.012 -99.200 -91.000 TRP6 112 1.020 164.040 233.505 198.981 -99.200 -91.000 PHE 127 1.000 155.711 226.951 183.261 -99.200 -91.000 PHE 135 1.000 158.979 228.104 197.621 -99.200 -91.000 HIS 148 0.900 173.869 231.363 201.862 -99.200 -91.000 PHE 150 1.000 177.527 233.366 203.719 -99.200 -91.000 PHE 156 1.000 184.870 228.056 206.269 -99.200 -91.000 PHE 157 1.000 179.791 235.742 207.768 -99.200 -91.000 TYR 158 0.840 178.309 226.899 209.538 -99.200 -91.000 PHE 165 1.000 165.047 228.877 201.280 -99.200 -91.000 TRP 169 1.040 154.767 230.993 197.515 -99.200 -91.000 TRP6 169 1.020 154.963 233.324 197.151 -99.200 -91.000 PHE 170 1.000 146.918 228.290 197.308 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dnnE1 THR 198 HA -0.01 -0.06 0.18 -0.75 4.39 3.75 3dnnE1 THR 198 HB -0.01 -0.02 0.10 -0.04 4.32 4.35 3dnnE1 THR 198 HG23 -0.01 -0.00 -0.11 -0.04 1.22 1.06 3dnnE1 SER 199 H -0.01 0.06 0.06 -0.55 8.46 8.02 3dnnE1 SER 199 HA -0.01 0.06 0.61 -0.75 4.49 4.40 3dnnE1 SER 199 HB2 -0.01 0.02 -0.07 -0.04 3.95 3.85 3dnnE1 SER 199 HB3 -0.01 0.01 0.08 -0.04 3.93 3.97 3dnnE1 VAL 200 H -0.01 0.20 0.26 -0.55 8.24 8.14 3dnnE1 VAL 200 HA -0.02 0.14 0.80 -0.75 4.13 4.31 3dnnE1 VAL 200 HB -0.01 -0.02 0.04 -0.04 2.12 2.09 3dnnE1 VAL 200 HG13 -0.01 0.05 -0.04 -0.04 0.97 0.92 3dnnE1 VAL 200 HG23 -0.01 -0.02 -0.07 -0.04 0.95 0.81 3dnnE1 ILE 201 H -0.02 0.25 0.11 -0.55 8.25 8.04 3dnnE1 ILE 201 HA -0.01 0.16 0.82 -0.75 4.18 4.40 3dnnE1 ILE 201 HB -0.01 -0.00 0.04 -0.04 1.89 1.87 3dnnE1 ILE 201 HG12 -0.01 0.07 -0.04 -0.04 1.49 1.47 3dnnE1 ILE 201 HG13 -0.01 -0.03 -0.57 -0.04 1.21 0.56 3dnnE1 ILE 201 HG23 -0.01 -0.02 -0.22 -0.04 0.93 0.64 3dnnE1 ILE 201 HD13 -0.01 -0.00 -0.08 -0.04 0.88 0.75 3dnnE1 THR 202 H -0.01 0.21 0.02 -0.55 8.28 7.96 3dnnE1 THR 202 HA -0.01 0.16 0.86 -0.75 4.39 4.65 3dnnE1 THR 202 HB -0.01 -0.01 0.19 -0.04 4.32 4.45 3dnnE1 THR 202 HG23 -0.01 0.01 -0.05 -0.04 1.22 1.13 3dnnE1 GLN 203 H -0.01 0.22 0.05 -0.55 8.47 8.19 3dnnE1 GLN 203 HA -0.00 0.16 0.72 -0.75 4.36 4.48 3dnnE1 GLN 203 HB2 -0.00 0.01 -0.14 -0.04 2.15 1.98 3dnnE1 GLN 203 HB3 -0.00 0.02 -0.04 -0.04 2.02 1.95 3dnnE1 GLN 203 HG2 -0.00 0.02 -0.08 -0.04 2.40 2.29 3dnnE1 GLN 203 HG3 -0.01 -0.07 -0.24 -0.04 2.39 2.03 3dnnE1 GLN 203 HE21 -0.01 0.01 -0.04 -0.04 6.97 6.90 3dnnE1 GLN 203 HE22 -0.01 -0.02 -0.07 -0.04 7.69 7.55 3dnnE1 ALA 204 H 0.00 0.15 0.02 -0.55 8.40 8.02 3dnnE1 ALA 204 HA -0.00 0.08 0.43 -0.75 4.34 4.10 3dnnE1 ALA 204 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 3dnnE1 CYS 205 H -0.00 0.43 0.23 -0.55 8.50 8.60 3dnnE1 CYS 205 HA 0.01 0.04 0.39 -0.75 4.58 4.27 3dnnE1 CYS 205 HB2 -0.00 -0.03 0.20 -0.04 2.97 3.11 3dnnE1 CYS 205 HB3 0.00 -0.00 0.04 -0.04 2.97 2.97 3dnnE1 PRO 206 HA 0.01 0.13 0.89 -0.51 4.44 4.96 3dnnE1 PRO 206 HB2 0.02 -0.02 -0.12 -0.04 2.28 2.11 3dnnE1 PRO 206 HB3 0.01 0.06 -0.02 -0.04 2.02 2.03 3dnnE1 PRO 206 HG2 0.02 -0.06 0.07 -0.04 2.03 2.02 3dnnE1 PRO 206 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 3dnnE1 PRO 206 HD2 0.02 0.01 0.25 -0.04 3.68 3.91 3dnnE1 PRO 206 HD3 0.01 0.29 0.33 -0.04 3.65 4.24 3dnnE1 LYS 207 H 0.02 0.15 0.07 -0.55 8.42 8.10 3dnnE1 LYS 207 HA 0.03 0.14 0.54 -0.75 4.32 4.27 3dnnE1 LYS 207 HB2 0.02 -0.03 0.22 -0.04 1.87 2.03 3dnnE1 LYS 207 HB3 0.02 0.04 0.10 -0.04 1.79 1.91 3dnnE1 LYS 207 HG2 0.01 -0.01 0.02 -0.04 1.46 1.44 3dnnE1 LYS 207 HG3 0.01 -0.01 0.03 -0.04 1.46 1.45 3dnnE1 LYS 207 HD2 0.03 0.04 -0.18 -0.04 1.69 1.54 3dnnE1 LYS 207 HD3 0.02 -0.01 -0.07 -0.04 1.68 1.57 3dnnE1 LYS 207 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.92 3dnnE1 LYS 207 HE3 0.03 0.06 -0.01 -0.04 2.99 3.03 3dnnE1 VAL 208 H 0.04 0.35 0.19 -0.55 8.24 8.27 3dnnE1 VAL 208 HA 0.03 0.15 0.76 -0.75 4.13 4.31 3dnnE1 VAL 208 HB 0.03 0.00 -0.07 -0.04 2.12 2.04 3dnnE1 VAL 208 HG13 0.06 0.01 -0.21 -0.04 0.97 0.79 3dnnE1 VAL 208 HG23 0.04 -0.03 0.04 -0.04 0.95 0.96 3dnnE1 SER 209 H 0.05 0.19 0.09 -0.55 8.46 8.24 3dnnE1 SER 209 HA 0.06 0.16 0.76 -0.75 4.49 4.71 3dnnE1 SER 209 HB2 0.01 0.02 -0.09 -0.04 3.95 3.85 3dnnE1 SER 209 HB3 0.02 0.06 -0.05 -0.04 3.93 3.92 3dnnE1 PHE 210 H 0.16 0.13 0.03 -0.55 8.34 8.11 3dnnE1 PHE 210 HA -0.02 0.11 0.70 -0.75 4.62 4.66 3dnnE1 PHE 210 HB2 -0.03 0.02 0.04 -0.04 3.15 3.14 3dnnE1 PHE 210 HB3 -0.06 -0.06 0.13 -0.04 3.06 3.02 3dnnE1 PHE 210 HD2 -0.04 -0.02 0.00 -0.04 7.28 7.18 3dnnE1 PHE 210 HE2 -0.01 -0.01 0.00 -0.04 7.38 7.32 3dnnE1 PHE 210 HZ -0.00 0.02 -0.01 -0.04 7.32 7.29 3dnnE1 GLU 211 H -0.30 0.23 0.19 -0.55 8.60 8.17 3dnnE1 GLU 211 HA -0.30 0.21 0.91 -0.75 4.29 4.35 3dnnE1 GLU 211 HB2 -0.14 0.04 0.05 -0.04 2.09 2.00 3dnnE1 GLU 211 HB3 -0.11 -0.03 -0.15 -0.04 1.99 1.66 3dnnE1 GLU 211 HG2 -0.10 -0.01 0.02 -0.04 2.34 2.21 3dnnE1 GLU 211 HG3 -0.16 -0.01 -0.24 -0.04 2.34 1.89 3dnnE1 PRO 212 HA -0.31 0.08 0.73 -0.51 4.44 4.43 3dnnE1 PRO 212 HB2 -0.13 0.02 -0.11 -0.04 2.28 2.01 3dnnE1 PRO 212 HB3 -0.20 0.09 -0.02 -0.04 2.02 1.85 3dnnE1 PRO 212 HG2 -0.13 0.02 0.14 -0.04 2.03 2.01 3dnnE1 PRO 212 HG3 -0.13 0.03 0.04 -0.04 2.03 1.93 3dnnE1 PRO 212 HD2 -0.19 0.07 0.23 -0.04 3.68 3.75 3dnnE1 PRO 212 HD3 -0.29 0.16 0.09 -0.04 3.65 3.57 3dnnE1 ILE 213 H -0.15 0.19 0.17 -0.55 8.25 7.91 3dnnE1 ILE 213 HA -0.12 0.17 0.80 -0.75 4.18 4.28 3dnnE1 ILE 213 HB -0.10 -0.03 0.14 -0.04 1.89 1.86 3dnnE1 ILE 213 HG12 -0.10 -0.00 -0.13 -0.04 1.49 1.21 3dnnE1 ILE 213 HG13 -0.07 -0.04 -0.00 -0.04 1.21 1.06 3dnnE1 ILE 213 HG23 -0.11 -0.01 -0.19 -0.04 0.93 0.58 3dnnE1 ILE 213 HD13 -0.08 0.01 0.03 -0.04 0.88 0.80 3dnnE1 PRO 214 HA -0.15 0.14 0.25 -0.51 4.44 4.17 3dnnE1 PRO 214 HB2 -0.27 -0.04 0.02 -0.04 2.28 1.95 3dnnE1 PRO 214 HB3 -0.17 -0.01 -0.17 -0.04 2.02 1.63 3dnnE1 PRO 214 HG2 -0.09 -0.00 0.02 -0.04 2.03 1.92 3dnnE1 PRO 214 HG3 -0.10 0.07 -0.04 -0.04 2.03 1.92 3dnnE1 PRO 214 HD2 -0.12 0.04 0.17 -0.04 3.68 3.73 3dnnE1 PRO 214 HD3 -0.11 0.27 0.18 -0.04 3.65 3.96 3dnnE1 ILE 215 H -0.16 0.76 0.40 -0.55 8.25 8.70 3dnnE1 ILE 215 HA -0.27 0.12 1.00 -0.75 4.18 4.28 3dnnE1 ILE 215 HB -0.36 -0.02 0.05 -0.04 1.89 1.51 3dnnE1 ILE 215 HG12 -0.06 0.25 0.26 -0.04 1.49 1.90 3dnnE1 ILE 215 HG13 -0.07 -0.12 0.11 -0.04 1.21 1.10 3dnnE1 ILE 215 HG23 -0.11 0.07 0.05 -0.04 0.93 0.90 3dnnE1 ILE 215 HD13 0.12 -0.02 0.01 -0.04 0.88 0.95 3dnnE1 HIS 216 H -0.23 0.19 0.15 -0.55 8.41 7.98 3dnnE1 HIS 216 HA -0.07 0.25 0.90 -0.75 4.63 4.96 3dnnE1 HIS 216 HB2 -0.08 0.00 0.09 -0.04 3.26 3.24 3dnnE1 HIS 216 HB3 -0.03 -0.04 -0.08 -0.04 3.20 3.00 3dnnE1 HIS 216 HD2 -0.03 0.00 -0.07 -0.04 6.97 6.83 3dnnE1 HIS 216 HE1 -0.03 -0.08 -0.20 -0.04 7.75 7.39 3dnnE1 TYR 217 H 0.18 0.13 0.18 -0.55 8.29 8.23 3dnnE1 TYR 217 HA 0.05 0.19 0.96 -0.75 4.56 5.01 3dnnE1 TYR 217 HB2 0.06 -0.06 0.17 -0.04 3.06 3.18 3dnnE1 TYR 217 HB3 0.04 0.08 0.04 -0.04 2.98 3.10 3dnnE1 TYR 217 HD2 0.02 0.01 0.01 -0.04 7.15 7.15 3dnnE1 TYR 217 HE2 0.01 -0.00 -0.02 -0.04 6.85 6.79 3dnnE1 CYS 218 H 0.13 0.17 0.06 -0.55 8.50 8.31 3dnnE1 CYS 218 HA 0.08 0.11 1.04 -0.75 4.58 5.05 3dnnE1 CYS 218 HB2 0.06 0.02 0.05 -0.04 2.97 3.06 3dnnE1 CYS 218 HB3 0.05 0.10 0.22 -0.04 2.97 3.30 3dnnE1 ALA 219 H 0.06 0.42 0.30 -0.55 8.40 8.64 3dnnE1 ALA 219 HA 0.08 0.04 0.36 -0.75 4.34 4.06 3dnnE1 ALA 219 HB3 0.07 0.05 0.15 -0.04 1.41 1.64 3dnnE1 PRO 220 HA 0.05 0.06 0.75 -0.51 4.44 4.79 3dnnE1 PRO 220 HB2 -0.12 -0.01 0.02 -0.04 2.28 2.13 3dnnE1 PRO 220 HB3 -0.04 0.05 0.06 -0.04 2.02 2.05 3dnnE1 PRO 220 HG2 -0.17 -0.02 0.12 -0.04 2.03 1.92 3dnnE1 PRO 220 HG3 -0.19 0.03 0.03 -0.04 2.03 1.86 3dnnE1 PRO 220 HD2 0.08 0.01 0.01 -0.04 3.68 3.73 3dnnE1 PRO 220 HD3 0.02 0.28 0.12 -0.04 3.65 4.03 3dnnE1 ALA 221 H 0.08 0.16 0.10 -0.55 8.40 8.20 3dnnE1 ALA 221 HA 0.09 0.03 0.31 -0.75 4.34 4.02 3dnnE1 ALA 221 HB3 0.17 0.02 0.02 -0.04 1.41 1.57 3dnnE1 GLY 222 H 0.14 0.09 0.12 -0.55 8.43 8.24 3dnnE1 GLY 222 HA2 0.01 0.10 0.49 -0.51 4.01 4.10 3dnnE1 GLY 222 HA3 -0.05 -0.04 0.43 -0.51 4.01 3.84 3dnnE1 PHE 223 H 0.21 0.74 -0.38 -0.55 8.34 8.36 3dnnE1 PHE 223 HA 0.01 0.09 0.72 -0.75 4.62 4.68 3dnnE1 PHE 223 HB2 0.02 0.26 -0.07 -0.04 3.15 3.32 3dnnE1 PHE 223 HB3 0.01 -0.07 0.03 -0.04 3.06 2.98 3dnnE1 PHE 223 HD2 0.01 0.02 -0.11 -0.04 7.28 7.16 3dnnE1 PHE 223 HE2 0.01 -0.06 -0.04 -0.04 7.38 7.25 3dnnE1 PHE 223 HZ 0.01 -0.04 -0.02 -0.04 7.32 7.22 3dnnE1 ALA 224 H 0.17 0.24 0.14 -0.55 8.40 8.40 3dnnE1 ALA 224 HA 0.08 0.16 0.84 -0.75 4.34 4.67 3dnnE1 ALA 224 HB3 0.04 0.01 -0.06 -0.04 1.41 1.37 3dnnE1 ILE 225 H 0.06 0.28 0.18 -0.55 8.25 8.22 3dnnE1 ILE 225 HA 0.06 0.11 0.69 -0.75 4.18 4.29 3dnnE1 ILE 225 HB 0.05 0.13 -0.03 -0.04 1.89 2.00 3dnnE1 ILE 225 HG12 0.06 0.02 -0.18 -0.04 1.49 1.35 3dnnE1 ILE 225 HG13 0.07 -0.05 -0.18 -0.04 1.21 1.00 3dnnE1 ILE 225 HG23 0.05 -0.01 -0.24 -0.04 0.93 0.69 3dnnE1 ILE 225 HD13 0.08 0.02 -0.37 -0.04 0.88 0.57 3dnnE1 LEU 226 H 0.04 0.21 0.08 -0.55 8.37 8.16 3dnnE1 LEU 226 HA 0.02 0.20 0.85 -0.75 4.35 4.67 3dnnE1 LEU 226 HB2 0.03 -0.00 0.08 -0.04 1.64 1.71 3dnnE1 LEU 226 HB3 0.01 0.01 -0.07 -0.04 1.64 1.55 3dnnE1 LEU 226 HG 0.01 -0.02 -0.24 -0.04 1.64 1.35 3dnnE1 LEU 226 HD13 0.03 0.03 -0.32 -0.04 0.93 0.63 3dnnE1 LEU 226 HD23 0.01 0.00 -0.09 -0.04 0.89 0.77 3dnnE1 LYS 227 H 0.01 0.47 0.13 -0.55 8.42 8.47 3dnnE1 LYS 227 HA 0.02 0.05 0.52 -0.75 4.32 4.15 3dnnE1 LYS 227 HB2 -0.00 -0.01 0.00 -0.04 1.87 1.82 3dnnE1 LYS 227 HB3 -0.01 0.04 0.06 -0.04 1.79 1.84 3dnnE1 LYS 227 HG2 -0.02 0.03 -0.54 -0.04 1.46 0.89 3dnnE1 LYS 227 HG3 -0.03 -0.00 -0.04 -0.04 1.46 1.34 3dnnE1 LYS 227 HD2 -0.02 -0.05 -0.10 -0.04 1.69 1.48 3dnnE1 LYS 227 HD3 -0.04 0.01 -0.09 -0.04 1.68 1.51 3dnnE1 LYS 227 HE2 -0.09 -0.02 -0.02 -0.04 2.99 2.81 3dnnE1 LYS 227 HE3 -0.02 -0.03 0.01 -0.04 2.99 2.91 3dnnE1 CYS 228 H 0.03 0.17 0.19 -0.55 8.50 8.33 3dnnE1 CYS 228 HA -0.11 0.10 0.80 -0.75 4.58 4.62 3dnnE1 CYS 228 HB2 -0.17 0.05 0.09 -0.04 2.97 2.90 3dnnE1 CYS 228 HB3 0.05 0.02 0.15 -0.04 2.97 3.15 3dnnE1 ASN 229 H -0.08 0.50 0.15 -0.55 8.53 8.55 3dnnE1 ASN 229 HA -0.02 0.20 0.60 -0.75 4.76 4.78 3dnnE1 ASN 229 HB2 -0.04 -0.05 -0.16 -0.04 2.88 2.59 3dnnE1 ASN 229 HB3 -0.02 -0.01 0.03 -0.04 2.79 2.74 3dnnE1 ASN 229 HD21 -0.02 0.03 -0.16 -0.04 7.03 6.84 3dnnE1 ASN 229 HD22 -0.02 0.01 -0.13 -0.04 7.74 7.56 3dnnE1 ASN 230 H -0.12 0.14 -0.17 -0.55 8.53 7.83 3dnnE1 ASN 230 HA -0.03 0.00 0.44 -0.75 4.76 4.41 3dnnE1 ASN 230 HB2 -0.15 -0.04 0.11 -0.04 2.88 2.76 3dnnE1 ASN 230 HB3 -0.10 0.02 0.07 -0.04 2.79 2.75 3dnnE1 ASN 230 HD21 0.04 0.09 -0.09 -0.04 7.03 7.04 3dnnE1 ASN 230 HD22 -0.06 -0.05 -0.02 -0.04 7.74 7.57 3dnnE1 LYS 231 H 0.01 0.15 0.25 -0.55 8.42 8.27 3dnnE1 LYS 231 HA 0.02 0.11 0.30 -0.75 4.32 3.99 3dnnE1 LYS 231 HB2 0.02 -0.01 0.05 -0.04 1.87 1.88 3dnnE1 LYS 231 HB3 0.01 0.05 0.15 -0.04 1.79 1.96 3dnnE1 LYS 231 HG2 0.01 -0.08 0.05 -0.04 1.46 1.41 3dnnE1 LYS 231 HG3 0.02 0.03 -0.19 -0.04 1.46 1.29 3dnnE1 LYS 231 HD2 0.01 0.02 -0.07 -0.04 1.69 1.61 3dnnE1 LYS 231 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 3dnnE1 LYS 231 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 3dnnE1 LYS 231 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.91 3dnnE1 THR 232 H 0.06 -0.02 -0.61 -0.55 8.28 7.16 3dnnE1 THR 232 HA 0.07 0.23 0.84 -0.75 4.39 4.77 3dnnE1 THR 232 HB 0.06 -0.02 0.06 -0.04 4.32 4.38 3dnnE1 THR 232 HG23 0.05 0.02 -0.02 -0.04 1.22 1.23 3dnnE1 PHE 233 H 0.20 0.46 -0.16 -0.55 8.34 8.29 3dnnE1 PHE 233 HA 0.01 -0.03 0.41 -0.75 4.62 4.25 3dnnE1 PHE 233 HB2 0.00 0.04 0.06 -0.04 3.15 3.21 3dnnE1 PHE 233 HB3 0.01 0.01 0.03 -0.04 3.06 3.07 3dnnE1 PHE 233 HD2 0.01 -0.05 -0.03 -0.04 7.28 7.17 3dnnE1 PHE 233 HE2 0.01 -0.01 -0.23 -0.04 7.38 7.11 3dnnE1 PHE 233 HZ 0.01 0.10 -0.10 -0.04 7.32 7.29 3dnnE1 ASN 234 H 0.18 0.14 0.02 -0.55 8.53 8.33 3dnnE1 ASN 234 HA -0.10 0.17 0.94 -0.75 4.76 5.02 3dnnE1 ASN 234 HB2 0.04 0.06 -0.06 -0.04 2.88 2.88 3dnnE1 ASN 234 HB3 0.05 -0.02 0.17 -0.04 2.79 2.94 3dnnE1 ASN 234 HD21 0.09 -0.04 0.04 -0.04 7.03 7.07 3dnnE1 ASN 234 HD22 0.05 -0.01 0.10 -0.04 7.74 7.84 3dnnE1 GLY 235 H -0.39 0.19 -0.10 -0.55 8.43 7.59 3dnnE1 GLY 235 HA2 -0.28 -0.01 0.26 -0.51 4.01 3.47 3dnnE1 GLY 235 HA3 -0.15 -0.03 0.35 -0.51 4.01 3.67 3dnnE1 THR 236 H -0.08 0.11 0.25 -0.55 8.28 8.02 3dnnE1 THR 236 HA -0.01 0.06 0.63 -0.75 4.39 4.31 3dnnE1 THR 236 HB 0.02 0.04 0.10 -0.04 4.32 4.43 3dnnE1 THR 236 HG23 0.03 -0.01 0.05 -0.04 1.22 1.24 3dnnE1 GLY 237 H 0.12 0.11 0.15 -0.55 8.43 8.27 3dnnE1 GLY 237 HA2 0.10 0.01 0.28 -0.51 4.01 3.89 3dnnE1 GLY 237 HA3 0.18 0.25 0.77 -0.51 4.01 4.70 3dnnE1 PRO 238 HA 0.03 0.09 0.61 -0.51 4.44 4.66 3dnnE1 PRO 238 HB2 0.00 0.06 0.04 -0.04 2.28 2.34 3dnnE1 PRO 238 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 3dnnE1 PRO 238 HG2 0.03 0.02 0.15 -0.04 2.03 2.18 3dnnE1 PRO 238 HG3 0.03 0.03 0.08 -0.04 2.03 2.13 3dnnE1 PRO 238 HD2 0.08 0.14 0.17 -0.04 3.68 4.03 3dnnE1 PRO 238 HD3 0.06 0.10 0.13 -0.04 3.65 3.89 3dnnE1 CYS 239 H -0.08 0.23 0.14 -0.55 8.50 8.25 3dnnE1 CYS 239 HA -0.42 -0.02 0.39 -0.75 4.58 3.77 3dnnE1 CYS 239 HB2 -1.07 0.05 0.03 -0.04 2.97 1.94 3dnnE1 CYS 239 HB3 -0.27 0.02 0.06 -0.04 2.97 2.74 3dnnE1 THR 240 H -0.16 0.05 0.13 -0.55 8.28 7.75 3dnnE1 THR 240 HA -0.06 0.15 0.51 -0.75 4.39 4.22 3dnnE1 THR 240 HB -0.05 0.01 0.05 -0.04 4.32 4.30 3dnnE1 THR 240 HG23 -0.03 0.04 0.04 -0.04 1.22 1.22 3dnnE1 ASN 241 H -0.09 0.04 0.08 -0.55 8.53 8.01 3dnnE1 ASN 241 HA -0.05 0.12 0.47 -0.75 4.76 4.55 3dnnE1 ASN 241 HB2 -0.05 0.02 0.08 -0.04 2.88 2.89 3dnnE1 ASN 241 HB3 -0.07 -0.12 0.05 -0.04 2.79 2.62 3dnnE1 ASN 241 HD21 -0.02 0.04 -0.06 -0.04 7.03 6.95 3dnnE1 ASN 241 HD22 -0.03 -0.02 -0.04 -0.04 7.74 7.60 3dnnE1 VAL 242 H -0.05 0.35 0.27 -0.55 8.24 8.26 3dnnE1 VAL 242 HA -0.07 0.01 0.80 -0.75 4.13 4.11 3dnnE1 VAL 242 HB -0.12 -0.05 -0.28 -0.04 2.12 1.63 3dnnE1 VAL 242 HG13 -0.05 0.07 -0.13 -0.04 0.97 0.81 3dnnE1 VAL 242 HG23 -0.04 0.05 -0.33 -0.04 0.95 0.60 3dnnE1 SER 243 H -0.03 0.74 0.24 -0.55 8.46 8.87 3dnnE1 SER 243 HA -0.01 0.07 0.65 -0.75 4.49 4.44 3dnnE1 SER 243 HB2 -0.01 0.08 0.06 -0.04 3.95 4.03 3dnnE1 SER 243 HB3 -0.02 0.05 -0.05 -0.04 3.93 3.87 3dnnE1 THR 244 H -0.00 0.10 0.17 -0.55 8.28 7.99 3dnnE1 THR 244 HA 0.01 0.24 0.73 -0.75 4.39 4.61 3dnnE1 THR 244 HB 0.00 -0.05 0.12 -0.04 4.32 4.36 3dnnE1 THR 244 HG23 0.02 0.01 -0.08 -0.04 1.22 1.12 3dnnE1 VAL 245 H 0.02 0.73 0.38 -0.55 8.24 8.82 3dnnE1 VAL 245 HA 0.01 0.13 0.79 -0.75 4.13 4.30 3dnnE1 VAL 245 HB 0.01 0.03 0.11 -0.04 2.12 2.23 3dnnE1 VAL 245 HG13 0.00 0.02 -0.16 -0.04 0.97 0.79 3dnnE1 VAL 245 HG23 0.03 -0.02 -0.24 -0.04 0.95 0.68 3dnnE1 GLN 246 H 0.01 0.16 0.18 -0.55 8.47 8.27 3dnnE1 GLN 246 HA 0.03 0.11 0.68 -0.75 4.36 4.42 3dnnE1 GLN 246 HB2 0.01 0.02 0.13 -0.04 2.15 2.26 3dnnE1 GLN 246 HB3 0.00 0.01 0.10 -0.04 2.02 2.10 3dnnE1 GLN 246 HG2 0.01 0.01 0.02 -0.04 2.40 2.40 3dnnE1 GLN 246 HG3 0.02 -0.04 0.01 -0.04 2.39 2.34 3dnnE1 GLN 246 HE21 0.03 0.06 0.10 -0.04 6.97 7.11 3dnnE1 GLN 246 HE22 0.04 -0.12 0.22 -0.04 7.69 7.78 3dnnE1 CYS 247 H 0.01 0.22 0.09 -0.55 8.50 8.27 3dnnE1 CYS 247 HA 0.06 0.22 0.76 -0.75 4.58 4.87 3dnnE1 CYS 247 HB2 -0.06 0.00 -0.17 -0.04 2.97 2.70 3dnnE1 CYS 247 HB3 0.02 -0.04 -0.26 -0.04 2.97 2.65 3dnnE1 THR 248 H 0.13 0.64 0.22 -0.55 8.28 8.72 3dnnE1 THR 248 HA 0.09 0.04 0.38 -0.75 4.39 4.15 3dnnE1 THR 248 HB 0.33 0.02 0.05 -0.04 4.32 4.68 3dnnE1 THR 248 HG23 0.14 0.05 0.05 -0.04 1.22 1.41 3dnnE1 HIS 249 H 0.28 0.25 0.22 -0.55 8.41 8.61 3dnnE1 HIS 249 HA -0.02 0.09 0.18 -0.75 4.63 4.13 3dnnE1 HIS 249 HB2 0.04 -0.08 0.16 -0.04 3.26 3.35 3dnnE1 HIS 249 HB3 0.03 0.26 0.13 -0.04 3.20 3.57 3dnnE1 HIS 249 HD2 0.04 0.02 -0.07 -0.04 6.97 6.91 3dnnE1 HIS 249 HE1 0.06 0.00 -0.10 -0.04 7.75 7.67 3dnnE1 GLY 250 H 0.13 0.17 0.05 -0.55 8.43 8.23 3dnnE1 GLY 250 HA2 0.12 0.11 0.46 -0.51 4.01 4.18 3dnnE1 GLY 250 HA3 0.09 0.03 0.30 -0.51 4.01 3.92 3dnnE1 ILE 251 H -0.11 0.56 0.18 -0.55 8.25 8.32 3dnnE1 ILE 251 HA -0.23 0.07 0.54 -0.75 4.18 3.82 3dnnE1 ILE 251 HB -0.02 0.05 0.20 -0.04 1.89 2.08 3dnnE1 ILE 251 HG12 -0.35 -0.06 -0.12 -0.04 1.49 0.92 3dnnE1 ILE 251 HG13 -0.09 0.25 0.13 -0.04 1.21 1.46 3dnnE1 ILE 251 HG23 0.00 -0.01 -0.11 -0.04 0.93 0.77 3dnnE1 ILE 251 HD13 0.22 -0.03 0.04 -0.04 0.88 1.07 3dnnE1 ARG 252 H -0.07 0.20 0.18 -0.55 8.46 8.22 3dnnE1 ARG 252 HA -0.07 0.15 0.71 -0.75 4.34 4.36 3dnnE1 ARG 252 HB2 -0.05 0.11 0.22 -0.04 1.90 2.14 3dnnE1 ARG 252 HB3 -0.04 -0.01 0.00 -0.04 1.80 1.71 3dnnE1 ARG 252 HG2 -0.08 0.01 -0.19 -0.04 1.67 1.36 3dnnE1 ARG 252 HG3 -0.08 -0.05 -0.10 -0.04 1.67 1.40 3dnnE1 ARG 252 HD2 -0.06 -0.04 -0.03 -0.04 3.22 3.05 3dnnE1 ARG 252 HD3 -0.07 -0.01 -0.02 -0.04 3.22 3.08 3dnnE1 PRO 253 HA 0.03 0.07 0.47 -0.51 4.44 4.50 3dnnE1 PRO 253 HB2 0.08 -0.01 0.09 -0.04 2.28 2.40 3dnnE1 PRO 253 HB3 0.06 0.01 0.07 -0.04 2.02 2.12 3dnnE1 PRO 253 HG2 -0.00 -0.04 0.16 -0.04 2.03 2.11 3dnnE1 PRO 253 HG3 0.01 0.05 0.14 -0.04 2.03 2.18 3dnnE1 PRO 253 HD2 -0.07 0.08 0.13 -0.04 3.68 3.78 3dnnE1 PRO 253 HD3 -0.04 0.25 0.24 -0.04 3.65 4.06 3dnnE1 VAL 254 H 0.03 0.34 0.25 -0.55 8.24 8.31 3dnnE1 VAL 254 HA 0.06 0.12 0.87 -0.75 4.13 4.43 3dnnE1 VAL 254 HB 0.02 0.02 0.15 -0.04 2.12 2.27 3dnnE1 VAL 254 HG13 0.03 -0.02 -0.18 -0.04 0.97 0.75 3dnnE1 VAL 254 HG23 -0.02 0.03 -0.19 -0.04 0.95 0.73 3dnnE1 VAL 255 H 0.12 0.17 0.14 -0.55 8.24 8.13 3dnnE1 VAL 255 HA 0.07 0.14 0.83 -0.75 4.13 4.42 3dnnE1 VAL 255 HB 0.10 -0.03 0.15 -0.04 2.12 2.29 3dnnE1 VAL 255 HG13 0.07 -0.00 -0.14 -0.04 0.97 0.86 3dnnE1 VAL 255 HG23 0.08 0.02 -0.07 -0.04 0.95 0.94 3dnnE1 SER 256 H 0.07 0.35 0.23 -0.55 8.46 8.56 3dnnE1 SER 256 HA 0.07 0.17 0.57 -0.75 4.49 4.54 3dnnE1 SER 256 HB2 0.16 0.07 0.12 -0.04 3.95 4.25 3dnnE1 SER 256 HB3 0.12 0.04 0.05 -0.04 3.93 4.10 3dnnE1 THR 257 H 0.08 0.52 0.33 -0.55 8.28 8.66 3dnnE1 THR 257 HA 0.08 0.18 1.10 -0.75 4.39 4.99 3dnnE1 THR 257 HB 0.06 -0.02 0.18 -0.04 4.32 4.50 3dnnE1 THR 257 HG23 0.02 0.01 -0.06 -0.04 1.22 1.16 3dnnE1 GLN 258 H 0.06 0.15 0.12 -0.55 8.47 8.25 3dnnE1 GLN 258 HA 0.02 0.01 0.31 -0.75 4.36 3.95 3dnnE1 GLN 258 HB2 -0.06 -0.01 0.08 -0.04 2.15 2.12 3dnnE1 GLN 258 HB3 -0.04 0.04 0.05 -0.04 2.02 2.03 3dnnE1 GLN 258 HG2 0.14 -0.03 -0.68 -0.04 2.40 1.79 3dnnE1 GLN 258 HG3 0.18 0.02 -0.17 -0.04 2.39 2.38 3dnnE1 GLN 258 HE21 0.01 -0.02 -0.27 -0.04 6.97 6.65 3dnnE1 GLN 258 HE22 0.00 0.10 -0.12 -0.04 7.69 7.63 3dnnE1 LEU 259 H 0.16 0.52 -0.90 -0.55 8.37 7.61 3dnnE1 LEU 259 HA 0.06 0.11 0.82 -0.75 4.35 4.58 3dnnE1 LEU 259 HB2 -0.44 0.00 0.02 -0.04 1.64 1.18 3dnnE1 LEU 259 HB3 -0.16 0.01 -0.07 -0.04 1.64 1.37 3dnnE1 LEU 259 HG -0.12 -0.02 -0.26 -0.04 1.64 1.19 3dnnE1 LEU 259 HD13 -0.81 -0.02 -0.10 -0.04 0.93 -0.03 3dnnE1 LEU 259 HD23 0.20 0.07 -0.09 -0.04 0.89 1.03 3dnnE1 LEU 260 H 0.05 0.16 0.05 -0.55 8.37 8.08 3dnnE1 LEU 260 HA 0.05 0.11 0.56 -0.75 4.35 4.31 3dnnE1 LEU 260 HB2 0.03 -0.00 0.12 -0.04 1.64 1.75 3dnnE1 LEU 260 HB3 0.03 0.03 -0.02 -0.04 1.64 1.64 3dnnE1 LEU 260 HG 0.04 -0.04 -0.07 -0.04 1.64 1.53 3dnnE1 LEU 260 HD13 0.03 0.01 0.01 -0.04 0.93 0.93 3dnnE1 LEU 260 HD23 0.03 0.01 -0.00 -0.04 0.89 0.90 3dnnE1 LEU 261 H 0.02 0.25 0.11 -0.55 8.37 8.20 3dnnE1 LEU 261 HA -0.01 0.19 0.94 -0.75 4.35 4.71 3dnnE1 LEU 261 HB2 -0.03 0.02 -0.13 -0.04 1.64 1.47 3dnnE1 LEU 261 HB3 -0.06 -0.05 0.03 -0.04 1.64 1.51 3dnnE1 LEU 261 HG 0.04 0.15 -0.25 -0.04 1.64 1.54 3dnnE1 LEU 261 HD13 -0.12 -0.01 -0.11 -0.04 0.93 0.65 3dnnE1 LEU 261 HD23 -0.13 0.02 -0.40 -0.04 0.89 0.34 3dnnE1 ASN 262 H -0.03 0.14 0.12 -0.55 8.53 8.22 3dnnE1 ASN 262 HA -0.02 0.02 0.30 -0.75 4.76 4.30 3dnnE1 ASN 262 HB2 -0.03 0.07 -0.24 -0.04 2.88 2.64 3dnnE1 ASN 262 HB3 -0.03 0.02 0.23 -0.04 2.79 2.97 3dnnE1 ASN 262 HD21 -0.05 -0.02 0.03 -0.04 7.03 6.95 3dnnE1 ASN 262 HD22 -0.05 0.03 0.03 -0.04 7.74 7.71 3dnnE1 GLY 263 H 0.00 -0.00 -0.40 -0.55 8.43 7.48 3dnnE1 GLY 263 HA2 0.00 0.21 0.83 -0.51 4.01 4.55 3dnnE1 GLY 263 HA3 0.02 0.02 0.18 -0.51 4.01 3.72 3dnnE1 SER 264 H 0.06 0.11 0.10 -0.55 8.46 8.18 3dnnE1 SER 264 HA 0.06 0.08 0.60 -0.75 4.49 4.47 3dnnE1 SER 264 HB2 0.18 -0.02 0.05 -0.04 3.95 4.12 3dnnE1 SER 264 HB3 0.12 -0.04 0.10 -0.04 3.93 4.07 3dnnE1 LEU 265 H 0.03 0.10 0.14 -0.55 8.37 8.10 3dnnE1 LEU 265 HA 0.02 0.07 0.57 -0.75 4.35 4.26 3dnnE1 LEU 265 HB2 0.02 -0.05 -0.04 -0.04 1.64 1.52 3dnnE1 LEU 265 HB3 0.01 0.29 0.01 -0.04 1.64 1.91 3dnnE1 LEU 265 HG 0.01 0.00 -0.07 -0.04 1.64 1.54 3dnnE1 LEU 265 HD13 0.00 0.02 -0.03 -0.04 0.93 0.89 3dnnE1 LEU 265 HD23 0.00 -0.03 -0.36 -0.04 0.89 0.46 3dnnE1 ALA 266 H 0.01 0.69 0.16 -0.55 8.40 8.71 3dnnE1 ALA 266 HA 0.02 0.07 0.62 -0.75 4.34 4.30 3dnnE1 ALA 266 HB3 0.01 -0.04 -0.06 -0.04 1.41 1.28 3dnnE1 GLU 267 H 0.02 0.19 0.18 -0.55 8.60 8.44 3dnnE1 GLU 267 HA 0.01 0.20 0.73 -0.75 4.29 4.48 3dnnE1 GLU 267 HB2 0.01 -0.02 0.12 -0.04 2.09 2.16 3dnnE1 GLU 267 HB3 0.01 0.01 0.07 -0.04 1.99 2.04 3dnnE1 GLU 267 HG2 0.02 0.08 0.18 -0.04 2.34 2.57 3dnnE1 GLU 267 HG3 0.01 -0.04 -0.06 -0.04 2.34 2.21 3dnnE1 GLU 268 H 0.02 0.03 -0.14 -0.55 8.60 7.96 3dnnE1 GLU 268 HA 0.01 0.23 0.99 -0.75 4.29 4.77 3dnnE1 GLU 268 HB2 0.02 0.00 0.03 -0.04 2.09 2.11 3dnnE1 GLU 268 HB3 0.02 0.02 -0.03 -0.04 1.99 1.97 3dnnE1 GLU 268 HG2 0.01 0.01 -0.21 -0.04 2.34 2.11 3dnnE1 GLU 268 HG3 0.02 -0.06 -0.09 -0.04 2.34 2.17 3dnnE1 GLU 269 H 0.02 0.16 0.07 -0.55 8.60 8.30 3dnnE1 GLU 269 HA 0.00 0.17 0.72 -0.75 4.29 4.44 3dnnE1 GLU 269 HB2 0.05 0.03 -0.08 -0.04 2.09 2.05 3dnnE1 GLU 269 HB3 0.03 -0.01 0.11 -0.04 1.99 2.08 3dnnE1 GLU 269 HG2 0.03 0.04 -0.04 -0.04 2.34 2.32 3dnnE1 GLU 269 HG3 0.03 -0.09 -0.47 -0.04 2.34 1.76 3dnnE1 VAL 270 H -0.03 0.12 0.08 -0.55 8.24 7.87 3dnnE1 VAL 270 HA -0.03 0.17 0.45 -0.75 4.13 3.98 3dnnE1 VAL 270 HB -0.09 0.06 0.01 -0.04 2.12 2.06 3dnnE1 VAL 270 HG13 -0.07 0.01 -0.17 -0.04 0.97 0.70 3dnnE1 VAL 270 HG23 -0.09 -0.07 0.03 -0.04 0.95 0.77 3dnnE1 VAL 271 H 0.00 0.41 0.30 -0.55 8.24 8.41 3dnnE1 VAL 271 HA 0.04 0.17 0.92 -0.75 4.13 4.50 3dnnE1 VAL 271 HB 0.02 -0.06 0.09 -0.04 2.12 2.13 3dnnE1 VAL 271 HG13 0.04 0.05 -0.13 -0.04 0.97 0.89 3dnnE1 VAL 271 HG23 0.04 0.06 -0.13 -0.04 0.95 0.88 3dnnE1 ILE 272 H 0.07 0.20 0.15 -0.55 8.25 8.12 3dnnE1 ILE 272 HA 0.06 0.24 1.01 -0.75 4.18 4.73 3dnnE1 ILE 272 HB 0.17 0.01 0.03 -0.04 1.89 2.06 3dnnE1 ILE 272 HG12 0.07 -0.02 0.05 -0.04 1.49 1.55 3dnnE1 ILE 272 HG13 0.29 -0.02 -0.23 -0.04 1.21 1.20 3dnnE1 ILE 272 HG23 0.03 -0.01 -0.18 -0.04 0.93 0.72 3dnnE1 ILE 272 HD13 0.04 -0.01 -0.11 -0.04 0.88 0.75 3dnnE1 ARG 273 H 0.06 0.63 0.32 -0.55 8.46 8.91 3dnnE1 ARG 273 HA 0.17 0.12 0.62 -0.75 4.34 4.49 3dnnE1 ARG 273 HB2 -0.02 -0.02 -0.11 -0.04 1.90 1.71 3dnnE1 ARG 273 HB3 -0.06 -0.04 -0.06 -0.04 1.80 1.61 3dnnE1 ARG 273 HG2 -0.01 -0.02 -0.08 -0.04 1.67 1.51 3dnnE1 ARG 273 HG3 0.03 0.32 -0.33 -0.04 1.67 1.65 3dnnE1 ARG 273 HD2 -0.09 -0.04 -0.05 -0.04 3.22 3.00 3dnnE1 ARG 273 HD3 -0.12 -0.20 0.05 -0.04 3.22 2.90 3dnnE1 SER 274 H -0.34 0.37 0.16 -0.55 8.46 8.10 3dnnE1 SER 274 HA -0.28 0.18 0.55 -0.75 4.49 4.18 3dnnE1 SER 274 HB2 -0.60 0.10 -0.02 -0.04 3.95 3.39 3dnnE1 SER 274 HB3 -1.98 -0.07 -0.19 -0.04 3.93 1.64 3dnnE1 VAL 275 H -0.19 0.24 0.11 -0.55 8.24 7.84 3dnnE1 VAL 275 HA -0.09 0.08 0.44 -0.75 4.13 3.80 3dnnE1 VAL 275 HB -0.08 -0.01 0.10 -0.04 2.12 2.08 3dnnE1 VAL 275 HG13 -0.04 0.00 -0.03 -0.04 0.97 0.87 3dnnE1 VAL 275 HG23 -0.07 0.01 0.06 -0.04 0.95 0.91 3dnnE1 ASN 276 H -0.19 0.19 -0.18 -0.55 8.53 7.81 3dnnE1 ASN 276 HA 0.01 0.16 0.70 -0.75 4.76 4.88 3dnnE1 ASN 276 HB2 -0.03 0.06 -0.22 -0.04 2.88 2.66 3dnnE1 ASN 276 HB3 -0.03 -0.01 0.18 -0.04 2.79 2.89 3dnnE1 ASN 276 HD21 0.02 0.03 0.02 -0.04 7.03 7.05 3dnnE1 ASN 276 HD22 0.00 0.03 -0.00 -0.04 7.74 7.73 3dnnE1 PHE 277 H 0.24 0.25 0.01 -0.55 8.34 8.28 3dnnE1 PHE 277 HA 0.00 0.14 0.39 -0.75 4.62 4.39 3dnnE1 PHE 277 HB2 0.01 0.01 0.02 -0.04 3.15 3.14 3dnnE1 PHE 277 HB3 0.01 0.09 0.07 -0.04 3.06 3.19 3dnnE1 PHE 277 HD2 0.00 -0.02 -0.01 -0.04 7.28 7.21 3dnnE1 PHE 277 HE2 -0.00 0.03 -0.10 -0.04 7.38 7.26 3dnnE1 PHE 277 HZ -0.01 0.07 -0.20 -0.04 7.32 7.14 3dnnE1 THR 278 H 0.10 -0.08 -0.46 -0.55 8.28 7.29 3dnnE1 THR 278 HA 0.07 0.19 0.57 -0.75 4.39 4.47 3dnnE1 THR 278 HB 0.04 -0.05 -0.02 -0.04 4.32 4.25 3dnnE1 THR 278 HG23 0.03 0.01 -0.05 -0.04 1.22 1.16 3dnnE1 ASP 279 H 0.02 0.05 -0.11 -0.55 8.40 7.81 3dnnE1 ASP 279 HA 0.01 0.06 0.58 -0.75 4.63 4.53 3dnnE1 ASP 279 HB2 0.00 0.02 0.10 -0.04 2.71 2.79 3dnnE1 ASP 279 HB3 -0.01 0.06 0.20 -0.04 2.70 2.90 3dnnE1 ASN 280 H 0.01 0.21 0.20 -0.55 8.53 8.41 3dnnE1 ASN 280 HA 0.01 0.16 0.27 -0.75 4.76 4.44 3dnnE1 ASN 280 HB2 0.01 0.02 0.06 -0.04 2.88 2.93 3dnnE1 ASN 280 HB3 0.02 0.06 0.11 -0.04 2.79 2.94 3dnnE1 ASN 280 HD21 0.01 -0.02 0.01 -0.04 7.03 6.99 3dnnE1 ASN 280 HD22 0.01 0.03 0.03 -0.04 7.74 7.77 3dnnE1 ALA 281 H -0.00 -0.04 -0.50 -0.55 8.40 7.32 3dnnE1 ALA 281 HA -0.00 0.11 0.45 -0.75 4.34 4.14 3dnnE1 ALA 281 HB3 -0.01 -0.02 0.03 -0.04 1.41 1.37 3dnnE1 LYS 282 H -0.02 0.49 -0.27 -0.55 8.42 8.06 3dnnE1 LYS 282 HA -0.04 0.05 0.77 -0.75 4.32 4.35 3dnnE1 LYS 282 HB2 -0.07 0.24 0.16 -0.04 1.87 2.16 3dnnE1 LYS 282 HB3 -0.08 -0.07 0.06 -0.04 1.79 1.65 3dnnE1 LYS 282 HG2 -0.04 0.01 -0.04 -0.04 1.46 1.36 3dnnE1 LYS 282 HG3 -0.03 -0.07 -0.02 -0.04 1.46 1.30 3dnnE1 LYS 282 HD2 -0.05 0.00 0.07 -0.04 1.69 1.68 3dnnE1 LYS 282 HD3 -0.06 -0.07 0.03 -0.04 1.68 1.55 3dnnE1 LYS 282 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.90 3dnnE1 LYS 282 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 3dnnE1 THR 283 H -0.04 0.05 0.18 -0.55 8.28 7.92 3dnnE1 THR 283 HA -0.03 0.08 0.37 -0.75 4.39 4.05 3dnnE1 THR 283 HB -0.04 -0.07 0.08 -0.04 4.32 4.24 3dnnE1 THR 283 HG23 -0.02 0.01 -0.14 -0.04 1.22 1.02 3dnnE1 ILE 284 H -0.03 0.22 0.18 -0.55 8.25 8.06 3dnnE1 ILE 284 HA -0.13 0.22 0.93 -0.75 4.18 4.44 3dnnE1 ILE 284 HB 0.02 -0.04 0.15 -0.04 1.89 1.98 3dnnE1 ILE 284 HG12 -0.13 -0.02 -0.10 -0.04 1.49 1.20 3dnnE1 ILE 284 HG13 -0.04 0.14 -0.14 -0.04 1.21 1.13 3dnnE1 ILE 284 HG23 0.08 -0.01 -0.11 -0.04 0.93 0.84 3dnnE1 ILE 284 HD13 0.09 -0.02 0.00 -0.04 0.88 0.92 3dnnE1 ILE 285 H -0.05 0.72 0.31 -0.55 8.25 8.67 3dnnE1 ILE 285 HA 0.00 0.12 0.83 -0.75 4.18 4.38 3dnnE1 ILE 285 HB -0.02 -0.03 0.02 -0.04 1.89 1.83 3dnnE1 ILE 285 HG12 -0.02 0.01 -0.13 -0.04 1.49 1.31 3dnnE1 ILE 285 HG13 -0.05 0.04 -0.10 -0.04 1.21 1.06 3dnnE1 ILE 285 HG23 0.01 0.01 -0.07 -0.04 0.93 0.84 3dnnE1 ILE 285 HD13 -0.02 -0.00 -0.07 -0.04 0.88 0.74 3dnnE1 VAL 286 H 0.02 0.21 0.14 -0.55 8.24 8.06 3dnnE1 VAL 286 HA 0.02 0.21 1.02 -0.75 4.13 4.62 3dnnE1 VAL 286 HB 0.02 -0.02 0.06 -0.04 2.12 2.13 3dnnE1 VAL 286 HG13 -0.03 -0.01 -0.28 -0.04 0.97 0.61 3dnnE1 VAL 286 HG23 0.04 0.01 -0.24 -0.04 0.95 0.72 3dnnE1 GLN 287 H 0.01 0.93 0.31 -0.55 8.47 9.17 3dnnE1 GLN 287 HA 0.01 0.10 0.84 -0.75 4.36 4.56 3dnnE1 GLN 287 HB2 0.01 -0.02 0.01 -0.04 2.15 2.11 3dnnE1 GLN 287 HB3 0.01 -0.03 0.22 -0.04 2.02 2.19 3dnnE1 GLN 287 HG2 0.01 -0.04 -0.16 -0.04 2.40 2.17 3dnnE1 GLN 287 HG3 0.02 0.10 0.04 -0.04 2.39 2.51 3dnnE1 GLN 287 HE21 0.03 -0.04 -0.17 -0.04 6.97 6.75 3dnnE1 GLN 287 HE22 0.03 0.22 -0.22 -0.04 7.69 7.68 3dnnE1 LEU 288 H -0.00 0.17 0.10 -0.55 8.37 8.09 3dnnE1 LEU 288 HA -0.05 0.11 0.66 -0.75 4.35 4.32 3dnnE1 LEU 288 HB2 -0.02 0.01 -0.03 -0.04 1.64 1.57 3dnnE1 LEU 288 HB3 -0.05 0.04 -0.04 -0.04 1.64 1.55 3dnnE1 LEU 288 HG -0.02 0.06 -0.07 -0.04 1.64 1.56 3dnnE1 LEU 288 HD13 -0.07 0.00 -0.01 -0.04 0.93 0.81 3dnnE1 LEU 288 HD23 -0.12 -0.00 -0.13 -0.04 0.89 0.60 3dnnE1 ASN 289 H -0.06 0.08 0.10 -0.55 8.53 8.11 3dnnE1 ASN 289 HA -0.02 0.20 0.31 -0.75 4.76 4.50 3dnnE1 ASN 289 HB2 -0.06 -0.07 0.12 -0.04 2.88 2.83 3dnnE1 ASN 289 HB3 -0.04 0.03 -0.05 -0.04 2.79 2.69 3dnnE1 ASN 289 HD21 -0.02 0.06 0.09 -0.04 7.03 7.13 3dnnE1 ASN 289 HD22 -0.04 -0.03 0.02 -0.04 7.74 7.65 3dnnE1 THR 290 H -0.05 0.06 0.06 -0.55 8.28 7.81 3dnnE1 THR 290 HA -0.01 0.22 0.86 -0.75 4.39 4.70 3dnnE1 THR 290 HB -0.03 -0.02 -0.01 -0.04 4.32 4.22 3dnnE1 THR 290 HG23 -0.01 0.04 0.03 -0.04 1.22 1.24 3dnnE1 SER 291 H -0.00 0.12 0.10 -0.55 8.46 8.13 3dnnE1 SER 291 HA 0.01 0.08 0.47 -0.75 4.49 4.30 3dnnE1 SER 291 HB2 0.00 -0.03 0.05 -0.04 3.95 3.93 3dnnE1 SER 291 HB3 0.00 0.06 0.01 -0.04 3.93 3.96 3dnnE1 VAL 292 H 0.03 0.26 0.22 -0.55 8.24 8.20 3dnnE1 VAL 292 HA 0.05 0.11 0.76 -0.75 4.13 4.31 3dnnE1 VAL 292 HB 0.18 0.03 -0.07 -0.04 2.12 2.22 3dnnE1 VAL 292 HG13 0.31 -0.00 -0.01 -0.04 0.97 1.22 3dnnE1 VAL 292 HG23 0.09 0.03 -0.15 -0.04 0.95 0.87 3dnnE1 GLU 293 H 0.03 0.10 0.17 -0.55 8.60 8.34 3dnnE1 GLU 293 HA -0.02 0.23 0.98 -0.75 4.29 4.73 3dnnE1 GLU 293 HB2 -0.01 -0.08 0.09 -0.04 2.09 2.05 3dnnE1 GLU 293 HB3 -0.02 0.03 -0.02 -0.04 1.99 1.95 3dnnE1 GLU 293 HG2 -0.01 0.07 -0.08 -0.04 2.34 2.27 3dnnE1 GLU 293 HG3 -0.00 -0.05 -0.38 -0.04 2.34 1.87 3dnnE1 ILE 294 H -0.07 0.28 0.03 -0.55 8.25 7.94 3dnnE1 ILE 294 HA -0.09 0.20 0.70 -0.75 4.18 4.24 3dnnE1 ILE 294 HB -0.18 0.04 -0.16 -0.04 1.89 1.55 3dnnE1 ILE 294 HG12 -0.14 -0.03 -0.29 -0.04 1.49 0.98 3dnnE1 ILE 294 HG13 -0.10 0.02 -0.23 -0.04 1.21 0.86 3dnnE1 ILE 294 HG23 -0.17 0.00 -0.01 -0.04 0.93 0.71 3dnnE1 ILE 294 HD13 -0.20 0.00 -0.14 -0.04 0.88 0.50 3dnnE1 ASN 295 H -0.03 0.55 0.19 -0.55 8.53 8.70 3dnnE1 ASN 295 HA -0.03 0.12 0.84 -0.75 4.76 4.93 3dnnE1 ASN 295 HB2 0.01 -0.03 0.14 -0.04 2.88 2.97 3dnnE1 ASN 295 HB3 0.01 0.04 0.07 -0.04 2.79 2.86 3dnnE1 ASN 295 HD21 -0.01 -0.01 -0.03 -0.04 7.03 6.94 3dnnE1 ASN 295 HD22 0.00 0.02 -0.00 -0.04 7.74 7.72 3dnnE1 CYS 296 H -0.03 0.25 0.20 -0.55 8.50 8.38 3dnnE1 CYS 296 HA 0.10 0.28 1.01 -0.75 4.58 5.21 3dnnE1 CYS 296 HB2 -0.11 -0.03 -0.07 -0.04 2.97 2.72 3dnnE1 CYS 296 HB3 0.09 0.06 -0.01 -0.04 2.97 3.07 3dnnE1 THR 297 H 0.11 0.57 0.28 -0.55 8.28 8.69 3dnnE1 THR 297 HA 0.09 0.19 0.81 -0.75 4.39 4.73 3dnnE1 THR 297 HB -0.01 -0.17 0.01 -0.04 4.32 4.10 3dnnE1 THR 297 HG23 0.04 0.04 -0.07 -0.04 1.22 1.19 3dnnE1 GLY 298 H 0.14 0.21 0.14 -0.55 8.43 8.37 3dnnE1 GLY 298 HA2 -0.00 0.11 0.35 -0.51 4.01 3.95 3dnnE1 GLY 298 HA3 0.04 0.09 0.35 -0.51 4.01 3.98 3dnnE1 ALA 299 H -0.05 0.00 -0.43 -0.55 8.40 7.38 3dnnE1 ALA 299 HA -0.07 0.11 0.33 -0.75 4.34 3.96 3dnnE1 ALA 299 HB3 -0.12 0.00 0.05 -0.04 1.41 1.31 3dnnE1 GLY 329 H -0.11 0.23 -0.87 -0.55 8.43 7.13 3dnnE1 GLY 329 HA2 -0.06 0.02 0.27 -0.51 4.01 3.73 3dnnE1 GLY 329 HA3 -0.03 0.11 0.45 -0.51 4.01 4.04 3dnnE1 HIS 330 H -0.33 0.12 -0.10 -0.55 8.41 7.56 3dnnE1 HIS 330 HA 0.10 0.23 0.89 -0.75 4.63 5.10 3dnnE1 HIS 330 HB2 0.04 -0.01 -0.00 -0.04 3.26 3.25 3dnnE1 HIS 330 HB3 0.04 0.11 -0.12 -0.04 3.20 3.19 3dnnE1 HIS 330 HD2 0.03 0.10 -0.14 -0.04 6.97 6.91 3dnnE1 HIS 330 HE1 0.03 -0.02 -0.11 -0.04 7.75 7.61 3dnnE1 CYS 331 H 0.18 0.30 0.14 -0.55 8.50 8.57 3dnnE1 CYS 331 HA 0.13 0.30 0.93 -0.75 4.58 5.18 3dnnE1 CYS 331 HB2 0.12 -0.03 0.05 -0.04 2.97 3.06 3dnnE1 CYS 331 HB3 0.04 0.02 -0.14 -0.04 2.97 2.84 3dnnE1 ASN 332 H 0.05 0.59 0.26 -0.55 8.53 8.88 3dnnE1 ASN 332 HA -0.03 0.23 1.09 -0.75 4.76 5.29 3dnnE1 ASN 332 HB2 -0.03 0.03 0.08 -0.04 2.88 2.91 3dnnE1 ASN 332 HB3 -0.01 -0.02 -0.08 -0.04 2.79 2.64 3dnnE1 ASN 332 HD21 0.01 -0.03 -0.01 -0.04 7.03 6.95 3dnnE1 ASN 332 HD22 0.04 0.08 0.08 -0.04 7.74 7.91 3dnnE1 ILE 333 H -0.08 0.30 0.15 -0.55 8.25 8.08 3dnnE1 ILE 333 HA -0.05 0.15 0.77 -0.75 4.18 4.29 3dnnE1 ILE 333 HB -0.15 0.22 0.21 -0.04 1.89 2.13 3dnnE1 ILE 333 HG12 -0.12 0.01 -0.39 -0.04 1.49 0.96 3dnnE1 ILE 333 HG13 -0.03 -0.06 0.01 -0.04 1.21 1.09 3dnnE1 ILE 333 HG23 -0.26 -0.01 -0.16 -0.04 0.93 0.46 3dnnE1 ILE 333 HD13 -0.67 -0.01 -0.08 -0.04 0.88 0.09 3dnnE1 SER 334 H 0.00 0.16 0.14 -0.55 8.46 8.22 3dnnE1 SER 334 HA 0.01 0.04 0.48 -0.75 4.49 4.26 3dnnE1 SER 334 HB2 0.05 -0.06 0.18 -0.04 3.95 4.08 3dnnE1 SER 334 HB3 0.03 -0.05 0.14 -0.04 3.93 4.01 3dnnE1 ARG 335 H 0.02 0.14 0.26 -0.55 8.46 8.33 3dnnE1 ARG 335 HA 0.07 0.19 0.50 -0.75 4.34 4.34 3dnnE1 ARG 335 HB2 0.02 0.08 0.17 -0.04 1.90 2.14 3dnnE1 ARG 335 HB3 0.03 -0.08 0.19 -0.04 1.80 1.90 3dnnE1 ARG 335 HG2 0.05 -0.02 -0.27 -0.04 1.67 1.40 3dnnE1 ARG 335 HG3 0.05 0.07 0.06 -0.04 1.67 1.80 3dnnE1 ARG 335 HD2 0.02 -0.03 0.01 -0.04 3.22 3.18 3dnnE1 ARG 335 HD3 0.02 0.04 0.01 -0.04 3.22 3.25 3dnnE1 ALA 336 H 0.05 0.05 -0.03 -0.55 8.40 7.92 3dnnE1 ALA 336 HA 0.07 0.16 0.55 -0.75 4.34 4.37 3dnnE1 ALA 336 HB3 0.04 0.02 0.09 -0.04 1.41 1.51 3dnnE1 LYS 337 H 0.06 0.02 -0.11 -0.55 8.42 7.83 3dnnE1 LYS 337 HA 0.03 0.09 0.33 -0.75 4.32 4.01 3dnnE1 LYS 337 HB2 0.08 -0.04 0.13 -0.04 1.87 2.00 3dnnE1 LYS 337 HB3 0.08 0.07 0.00 -0.04 1.79 1.90 3dnnE1 LYS 337 HG2 0.02 0.08 0.07 -0.04 1.46 1.59 3dnnE1 LYS 337 HG3 0.03 -0.07 0.08 -0.04 1.46 1.46 3dnnE1 LYS 337 HD2 0.03 -0.10 0.10 -0.04 1.69 1.69 3dnnE1 LYS 337 HD3 0.03 0.07 0.09 -0.04 1.68 1.83 3dnnE1 LYS 337 HE2 0.01 0.07 0.02 -0.04 2.99 3.06 3dnnE1 LYS 337 HE3 0.02 -0.02 0.03 -0.04 2.99 2.98 3dnnE1 TRP 338 H 0.23 0.39 -0.31 -0.55 7.97 7.74 3dnnE1 TRP 338 HA -0.06 0.07 0.56 -0.75 4.62 4.43 3dnnE1 TRP 338 HB2 -0.07 0.07 0.04 -0.04 3.23 3.23 3dnnE1 TRP 338 HB3 -0.07 0.10 -0.04 -0.04 3.23 3.17 3dnnE1 TRP 338 HD1 -0.09 -0.07 -0.06 -0.04 7.22 6.95 3dnnE1 TRP 338 HE1 -0.12 0.01 -0.05 -0.04 10.20 10.00 3dnnE1 TRP 338 HE3 -0.16 0.04 -0.10 -0.04 7.59 7.33 3dnnE1 TRP 338 HZ2 -0.17 0.02 -0.05 -0.04 7.44 7.20 3dnnE1 TRP 338 HZ3 -0.47 0.63 0.14 -0.04 7.13 7.39 3dnnE1 TRP 338 HH2 -1.08 0.02 -0.12 -0.04 7.19 5.96 3dnnE1 ASN 339 H 0.17 0.38 -0.15 -0.55 8.53 8.38 3dnnE1 ASN 339 HA 0.23 0.09 0.52 -0.75 4.76 4.85 3dnnE1 ASN 339 HB2 0.18 0.18 0.23 -0.04 2.88 3.42 3dnnE1 ASN 339 HB3 0.16 -0.00 0.14 -0.04 2.79 3.05 3dnnE1 ASN 339 HD21 0.14 -0.01 0.06 -0.04 7.03 7.19 3dnnE1 ASN 339 HD22 0.31 0.05 0.08 -0.04 7.74 8.14 3dnnE1 ASN 340 H 0.01 0.40 -0.30 -0.55 8.53 8.09 3dnnE1 ASN 340 HA -0.03 0.05 0.41 -0.75 4.76 4.44 3dnnE1 ASN 340 HB2 0.00 0.05 0.09 -0.04 2.88 2.98 3dnnE1 ASN 340 HB3 -0.06 0.14 0.13 -0.04 2.79 2.96 3dnnE1 ASN 340 HD21 -0.02 0.01 -0.00 -0.04 7.03 6.98 3dnnE1 ASN 340 HD22 0.01 -0.01 0.02 -0.04 7.74 7.72 3dnnE1 THR 341 H -0.26 0.37 -0.06 -0.55 8.28 7.77 3dnnE1 THR 341 HA -0.27 0.00 0.40 -0.75 4.39 3.77 3dnnE1 THR 341 HB -0.37 -0.06 0.09 -0.04 4.32 3.94 3dnnE1 THR 341 HG23 -0.21 0.08 0.08 -0.04 1.22 1.13 3dnnE1 LEU 342 H -0.51 0.33 -0.59 -0.55 8.37 7.05 3dnnE1 LEU 342 HA -0.68 0.04 0.42 -0.75 4.35 3.38 3dnnE1 LEU 342 HB2 -0.24 0.22 0.18 -0.04 1.64 1.77 3dnnE1 LEU 342 HB3 -0.38 -0.05 -0.04 -0.04 1.64 1.13 3dnnE1 LEU 342 HG -1.28 0.06 0.04 -0.04 1.64 0.42 3dnnE1 LEU 342 HD13 0.40 -0.01 0.01 -0.04 0.93 1.29 3dnnE1 LEU 342 HD23 -0.85 -0.00 -0.01 -0.04 0.89 -0.01 3dnnE1 LYS 343 H -0.71 0.43 -0.05 -0.55 8.42 7.53 3dnnE1 LYS 343 HA -1.18 0.04 0.43 -0.75 4.32 2.86 3dnnE1 LYS 343 HB2 -0.21 -0.02 0.11 -0.04 1.87 1.71 3dnnE1 LYS 343 HB3 -0.60 0.02 0.13 -0.04 1.79 1.30 3dnnE1 LYS 343 HG2 -0.15 0.08 0.18 -0.04 1.46 1.53 3dnnE1 LYS 343 HG3 -0.19 0.03 -0.18 -0.04 1.46 1.08 3dnnE1 LYS 343 HD2 0.14 -0.03 0.02 -0.04 1.69 1.78 3dnnE1 LYS 343 HD3 0.01 -0.03 0.01 -0.04 1.68 1.62 3dnnE1 LYS 343 HE2 0.03 -0.01 0.01 -0.04 2.99 2.98 3dnnE1 LYS 343 HE3 0.05 -0.03 -0.00 -0.04 2.99 2.97 3dnnE1 GLN 344 H -0.36 0.28 -0.46 -0.55 8.47 7.38 3dnnE1 GLN 344 HA -0.20 0.09 0.53 -0.75 4.36 4.03 3dnnE1 GLN 344 HB2 -0.23 0.12 0.19 -0.04 2.15 2.19 3dnnE1 GLN 344 HB3 -0.16 -0.06 0.03 -0.04 2.02 1.79 3dnnE1 GLN 344 HG2 -0.12 -0.01 0.02 -0.04 2.40 2.25 3dnnE1 GLN 344 HG3 -0.17 0.29 0.04 -0.04 2.39 2.50 3dnnE1 GLN 344 HE21 -0.07 -0.03 -0.04 -0.04 6.97 6.79 3dnnE1 GLN 344 HE22 -0.07 0.02 -0.05 -0.04 7.69 7.55 3dnnE1 ILE 345 H -0.30 0.62 -0.01 -0.55 8.25 8.01 3dnnE1 ILE 345 HA -0.14 0.01 0.25 -0.75 4.18 3.55 3dnnE1 ILE 345 HB -0.14 0.12 0.10 -0.04 1.89 1.93 3dnnE1 ILE 345 HG12 -0.14 -0.08 -0.04 -0.04 1.49 1.18 3dnnE1 ILE 345 HG13 -0.27 0.33 0.15 -0.04 1.21 1.38 3dnnE1 ILE 345 HG23 0.03 -0.03 -0.12 -0.04 0.93 0.78 3dnnE1 ILE 345 HD13 -0.28 -0.03 -0.08 -0.04 0.88 0.45 3dnnE1 ALA 346 H -0.34 0.42 -0.43 -0.55 8.40 7.51 3dnnE1 ALA 346 HA -0.22 -0.07 0.37 -0.75 4.34 3.67 3dnnE1 ALA 346 HB3 -0.49 0.02 0.06 -0.04 1.41 0.96 3dnnE1 SER 347 H -0.26 0.36 -0.59 -0.55 8.46 7.43 3dnnE1 SER 347 HA -0.19 0.06 0.38 -0.75 4.49 3.99 3dnnE1 SER 347 HB2 -0.27 0.16 0.21 -0.04 3.95 4.01 3dnnE1 SER 347 HB3 -0.27 -0.07 0.24 -0.04 3.93 3.78 3dnnE1 LYS 348 H -0.22 0.11 -0.77 -0.55 8.42 6.99 3dnnE1 LYS 348 HA -0.32 -0.06 0.26 -0.75 4.32 3.45 3dnnE1 LYS 348 HB2 -0.23 -0.14 0.18 -0.04 1.87 1.63 3dnnE1 LYS 348 HB3 -0.99 0.29 0.21 -0.04 1.79 1.27 3dnnE1 LYS 348 HG2 -0.28 0.10 -0.42 -0.04 1.46 0.82 3dnnE1 LYS 348 HG3 -0.14 -0.07 -0.21 -0.04 1.46 1.00 3dnnE1 LYS 348 HD2 -0.28 0.04 -0.09 -0.04 1.69 1.32 3dnnE1 LYS 348 HD3 -0.13 -0.10 -0.20 -0.04 1.68 1.21 3dnnE1 LYS 348 HE2 -0.00 -0.14 -0.09 -0.04 2.99 2.72 3dnnE1 LYS 348 HE3 -0.04 -0.10 -0.03 -0.04 2.99 2.78 3dnnE1 LEU 349 H -0.13 0.21 0.10 -0.55 8.37 8.01 3dnnE1 LEU 349 HA -0.02 0.10 0.30 -0.75 4.35 3.98 3dnnE1 LEU 349 HB2 -0.10 0.04 0.12 -0.04 1.64 1.66 3dnnE1 LEU 349 HB3 -0.04 -0.03 0.06 -0.04 1.64 1.59 3dnnE1 LEU 349 HG -0.07 0.35 0.04 -0.04 1.64 1.92 3dnnE1 LEU 349 HD13 -0.12 -0.01 -0.10 -0.04 0.93 0.66 3dnnE1 LEU 349 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.86 3dnnE1 ARG 350 H 0.06 0.18 0.13 -0.55 8.46 8.28 3dnnE1 ARG 350 HA 0.10 0.05 0.38 -0.75 4.34 4.12 3dnnE1 ARG 350 HB2 0.08 0.01 0.11 -0.04 1.90 2.05 3dnnE1 ARG 350 HB3 0.03 -0.04 -0.02 -0.04 1.80 1.73 3dnnE1 ARG 350 HG2 0.17 0.02 0.10 -0.04 1.67 1.91 3dnnE1 ARG 350 HG3 0.08 0.03 0.03 -0.04 1.67 1.77 3dnnE1 ARG 350 HD2 0.04 -0.05 -0.12 -0.04 3.22 3.05 3dnnE1 ARG 350 HD3 0.03 0.00 -0.85 -0.04 3.22 2.36 3dnnE1 GLU 351 H -0.01 0.16 0.09 -0.55 8.60 8.29 3dnnE1 GLU 351 HA -0.00 0.01 0.43 -0.75 4.29 3.97 3dnnE1 GLU 351 HB2 -0.00 -0.01 0.07 -0.04 2.09 2.11 3dnnE1 GLU 351 HB3 -0.01 -0.05 -0.00 -0.04 1.99 1.89 3dnnE1 GLU 351 HG2 0.01 0.01 -0.02 -0.04 2.34 2.30 3dnnE1 GLU 351 HG3 0.01 0.01 0.04 -0.04 2.34 2.36 3dnnE1 GLN 352 H -0.06 0.29 -0.79 -0.55 8.47 7.36 3dnnE1 GLN 352 HA -0.19 0.03 0.11 -0.75 4.36 3.56 3dnnE1 GLN 352 HB2 -0.09 0.34 0.49 -0.04 2.15 2.85 3dnnE1 GLN 352 HB3 -0.15 -0.06 0.13 -0.04 2.02 1.91 3dnnE1 GLN 352 HG2 -0.21 0.31 -0.20 -0.04 2.40 2.25 3dnnE1 GLN 352 HG3 -0.25 -0.10 -0.03 -0.04 2.39 1.97 3dnnE1 GLN 352 HE21 -1.84 -0.02 -0.05 -0.04 6.97 5.02 3dnnE1 GLN 352 HE22 -0.63 -0.02 -0.02 -0.04 7.69 6.98 3dnnE1 PHE 353 H -0.03 0.55 -0.03 -0.55 8.34 8.28 3dnnE1 PHE 353 HA -0.06 0.04 0.32 -0.75 4.62 4.17 3dnnE1 PHE 353 HB2 -0.08 -0.07 -0.17 -0.04 3.15 2.79 3dnnE1 PHE 353 HB3 -0.06 0.10 0.19 -0.04 3.06 3.25 3dnnE1 PHE 353 HD2 -0.04 -0.02 0.06 -0.04 7.28 7.24 3dnnE1 PHE 353 HE2 -0.03 -0.06 0.04 -0.04 7.38 7.29 3dnnE1 PHE 353 HZ -0.02 -0.08 0.05 -0.04 7.32 7.22 3dnnE1 GLY 354 H 0.02 -0.06 -0.63 -0.55 8.43 7.21 3dnnE1 GLY 354 HA2 0.04 0.07 0.03 -0.51 4.01 3.65 3dnnE1 GLY 354 HA3 0.02 -0.07 0.03 -0.51 4.01 3.49 3dnnE1 ASN 355 H 0.04 0.10 0.10 -0.55 8.53 8.22 3dnnE1 ASN 355 HA 0.08 0.11 0.41 -0.75 4.76 4.60 3dnnE1 ASN 355 HB2 0.03 -0.04 0.10 -0.04 2.88 2.93 3dnnE1 ASN 355 HB3 0.03 -0.01 0.06 -0.04 2.79 2.83 3dnnE1 ASN 355 HD21 0.00 0.00 0.03 -0.04 7.03 7.03 3dnnE1 ASN 355 HD22 0.01 -0.03 0.04 -0.04 7.74 7.72 3dnnE1 ASN 356 H 0.04 0.02 -0.33 -0.55 8.53 7.71 3dnnE1 ASN 356 HA 0.05 0.11 0.17 -0.75 4.76 4.33 3dnnE1 ASN 356 HB2 0.04 0.28 -0.07 -0.04 2.88 3.09 3dnnE1 ASN 356 HB3 0.05 -0.09 -0.13 -0.04 2.79 2.59 3dnnE1 ASN 356 HD21 0.07 -0.08 0.06 -0.04 7.03 7.04 3dnnE1 ASN 356 HD22 0.04 0.04 0.08 -0.04 7.74 7.87 3dnnE1 LYS 357 H 0.09 0.39 0.20 -0.55 8.42 8.54 3dnnE1 LYS 357 HA 0.10 0.06 0.38 -0.75 4.32 4.10 3dnnE1 LYS 357 HB2 0.04 -0.05 0.16 -0.04 1.87 1.98 3dnnE1 LYS 357 HB3 0.04 0.20 -0.01 -0.04 1.79 1.98 3dnnE1 LYS 357 HG2 0.01 -0.07 -0.31 -0.04 1.46 1.05 3dnnE1 LYS 357 HG3 0.01 0.09 -0.54 -0.04 1.46 0.97 3dnnE1 LYS 357 HD2 -0.00 -0.06 -0.09 -0.04 1.69 1.49 3dnnE1 LYS 357 HD3 0.00 0.07 -0.05 -0.04 1.68 1.66 3dnnE1 LYS 357 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 3dnnE1 LYS 357 HE3 0.01 -0.02 -0.07 -0.04 2.99 2.88 3dnnE1 THR 358 H 0.08 0.14 0.14 -0.55 8.28 8.09 3dnnE1 THR 358 HA -0.09 0.16 0.79 -0.75 4.39 4.50 3dnnE1 THR 358 HB -0.03 -0.03 0.13 -0.04 4.32 4.36 3dnnE1 THR 358 HG23 -0.51 0.01 -0.03 -0.04 1.22 0.65 3dnnE1 ILE 359 H -0.16 0.44 0.08 -0.55 8.25 8.07 3dnnE1 ILE 359 HA -0.14 0.12 0.87 -0.75 4.18 4.28 3dnnE1 ILE 359 HB -0.10 0.03 0.01 -0.04 1.89 1.78 3dnnE1 ILE 359 HG12 -0.17 0.03 0.06 -0.04 1.49 1.37 3dnnE1 ILE 359 HG13 -0.14 -0.03 -0.02 -0.04 1.21 0.98 3dnnE1 ILE 359 HG23 -0.49 -0.02 -0.23 -0.04 0.93 0.15 3dnnE1 ILE 359 HD13 -0.05 -0.01 -0.31 -0.04 0.88 0.47 3dnnE1 ILE 360 H -0.16 0.21 0.13 -0.55 8.25 7.89 3dnnE1 ILE 360 HA -0.07 0.20 1.15 -0.75 4.18 4.71 3dnnE1 ILE 360 HB -0.04 -0.03 0.05 -0.04 1.89 1.84 3dnnE1 ILE 360 HG12 -0.11 0.02 -0.11 -0.04 1.49 1.25 3dnnE1 ILE 360 HG13 -0.11 -0.08 -0.43 -0.04 1.21 0.54 3dnnE1 ILE 360 HG23 0.01 0.02 -0.14 -0.04 0.93 0.78 3dnnE1 ILE 360 HD13 -0.04 -0.00 -0.06 -0.04 0.88 0.74 3dnnE1 PHE 361 H 0.20 0.63 0.22 -0.55 8.34 8.84 3dnnE1 PHE 361 HA 0.17 0.15 0.87 -0.75 4.62 5.05 3dnnE1 PHE 361 HB2 0.32 -0.08 0.12 -0.04 3.15 3.47 3dnnE1 PHE 361 HB3 0.34 0.02 0.00 -0.04 3.06 3.38 3dnnE1 PHE 361 HD2 0.53 0.01 -0.06 -0.04 7.28 7.71 3dnnE1 PHE 361 HE2 -0.30 0.03 -0.11 -0.04 7.38 6.96 3dnnE1 PHE 361 HZ -0.20 -0.01 -0.15 -0.04 7.32 6.91 3dnnE1 LYS 362 H 0.24 0.17 0.07 -0.55 8.42 8.36 3dnnE1 LYS 362 HA 0.17 0.14 0.79 -0.75 4.32 4.66 3dnnE1 LYS 362 HB2 0.10 -0.01 0.01 -0.04 1.87 1.92 3dnnE1 LYS 362 HB3 0.09 -0.01 0.17 -0.04 1.79 2.00 3dnnE1 LYS 362 HG2 0.08 0.02 0.03 -0.04 1.46 1.54 3dnnE1 LYS 362 HG3 0.07 -0.05 -0.21 -0.04 1.46 1.23 3dnnE1 LYS 362 HD2 0.05 0.03 -0.01 -0.04 1.69 1.72 3dnnE1 LYS 362 HD3 0.04 -0.01 0.01 -0.04 1.68 1.69 3dnnE1 LYS 362 HE2 0.03 -0.00 -0.06 -0.04 2.99 2.92 3dnnE1 LYS 362 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.94 3dnnE1 GLN 363 H 0.11 0.06 0.18 -0.55 8.47 8.28 3dnnE1 GLN 363 HA 0.11 0.21 1.03 -0.75 4.36 4.96 3dnnE1 GLN 363 HB2 0.15 0.08 0.11 -0.04 2.15 2.45 3dnnE1 GLN 363 HB3 0.10 0.04 0.08 -0.04 2.02 2.19 3dnnE1 GLN 363 HG2 0.24 0.08 0.07 -0.04 2.40 2.75 3dnnE1 GLN 363 HG3 0.25 -0.05 -0.17 -0.04 2.39 2.38 3dnnE1 GLN 363 HE21 0.07 0.28 0.05 -0.04 6.97 7.33 3dnnE1 GLN 363 HE22 0.02 0.05 0.01 -0.04 7.69 7.74 3dnnE1 SER 364 H 0.03 0.11 0.14 -0.55 8.46 8.19 3dnnE1 SER 364 HA 0.01 0.01 0.35 -0.75 4.49 4.10 3dnnE1 SER 364 HB2 0.01 0.09 0.17 -0.04 3.95 4.17 3dnnE1 SER 364 HB3 0.03 0.01 0.07 -0.04 3.93 4.00 3dnnE1 SER 365 H 0.01 0.10 0.20 -0.55 8.46 8.23 3dnnE1 SER 365 HA 0.02 0.12 0.57 -0.75 4.49 4.45 3dnnE1 SER 365 HB2 0.01 -0.01 0.09 -0.04 3.95 4.01 3dnnE1 SER 365 HB3 0.02 -0.02 0.05 -0.04 3.93 3.94 3dnnE1 GLY 366 H 0.02 0.15 0.04 -0.55 8.43 8.09 3dnnE1 GLY 366 HA2 0.02 0.08 0.21 -0.51 4.01 3.81 3dnnE1 GLY 366 HA3 0.02 0.11 0.57 -0.51 4.01 4.20 3dnnE1 GLY 367 H 0.01 0.16 0.13 -0.55 8.43 8.18 3dnnE1 GLY 367 HA2 0.01 0.01 0.33 -0.51 4.01 3.85 3dnnE1 GLY 367 HA3 0.01 0.20 0.89 -0.51 4.01 4.61 3dnnE1 ASP 368 H 0.02 0.12 0.13 -0.55 8.40 8.11 3dnnE1 ASP 368 HA 0.02 0.13 0.34 -0.75 4.63 4.37 3dnnE1 ASP 368 HB2 0.03 -0.00 0.10 -0.04 2.71 2.79 3dnnE1 ASP 368 HB3 0.05 -0.08 0.05 -0.04 2.70 2.67 3dnnE1 PRO 369 HA 0.11 0.13 0.42 -0.51 4.44 4.59 3dnnE1 PRO 369 HB2 0.17 0.02 0.06 -0.04 2.28 2.49 3dnnE1 PRO 369 HB3 -0.01 0.07 0.06 -0.04 2.02 2.10 3dnnE1 PRO 369 HG2 -0.08 0.07 0.08 -0.04 2.03 2.06 3dnnE1 PRO 369 HG3 -0.02 0.09 0.08 -0.04 2.03 2.13 3dnnE1 PRO 369 HD2 0.04 0.07 0.21 -0.04 3.68 3.97 3dnnE1 PRO 369 HD3 0.01 0.13 0.21 -0.04 3.65 3.96 3dnnE1 GLU 370 H 0.19 0.11 -0.13 -0.55 8.60 8.22 3dnnE1 GLU 370 HA -0.04 0.10 0.31 -0.75 4.29 3.90 3dnnE1 GLU 370 HB2 0.05 -0.03 -0.04 -0.04 2.09 2.04 3dnnE1 GLU 370 HB3 0.00 0.05 0.02 -0.04 1.99 2.02 3dnnE1 GLU 370 HG2 0.06 0.05 -0.02 -0.04 2.34 2.39 3dnnE1 GLU 370 HG3 0.17 0.04 -0.02 -0.04 2.34 2.49 3dnnE1 ILE 371 H 0.06 0.06 -0.61 -0.55 8.25 7.21 3dnnE1 ILE 371 HA 0.03 0.11 0.65 -0.75 4.18 4.22 3dnnE1 ILE 371 HB 0.03 0.02 -0.05 -0.04 1.89 1.86 3dnnE1 ILE 371 HG12 0.02 -0.10 -0.06 -0.04 1.49 1.31 3dnnE1 ILE 371 HG13 0.01 0.01 -0.00 -0.04 1.21 1.19 3dnnE1 ILE 371 HG23 0.01 0.01 -0.19 -0.04 0.93 0.72 3dnnE1 ILE 371 HD13 0.02 0.03 -0.09 -0.04 0.88 0.79 3dnnE1 VAL 372 H 0.06 0.53 -0.07 -0.55 8.24 8.21 3dnnE1 VAL 372 HA 0.04 -0.00 0.44 -0.75 4.13 3.85 3dnnE1 VAL 372 HB 0.07 0.03 -0.00 -0.04 2.12 2.17 3dnnE1 VAL 372 HG13 0.05 -0.03 -0.06 -0.04 0.97 0.89 3dnnE1 VAL 372 HG23 0.03 0.01 -0.27 -0.04 0.95 0.67 3dnnE1 THR 373 H 0.09 0.36 -0.35 -0.55 8.28 7.82 3dnnE1 THR 373 HA 0.12 0.07 0.83 -0.75 4.39 4.66 3dnnE1 THR 373 HB 0.14 0.08 -0.43 -0.04 4.32 4.06 3dnnE1 THR 373 HG23 0.12 -0.03 -0.33 -0.04 1.22 0.95 3dnnE1 HIS 374 H 0.23 0.42 0.12 -0.55 8.41 8.63 3dnnE1 HIS 374 HA 0.09 0.16 0.46 -0.75 4.63 4.59 3dnnE1 HIS 374 HB2 0.11 0.00 0.05 -0.04 3.26 3.38 3dnnE1 HIS 374 HB3 0.15 -0.06 0.15 -0.04 3.20 3.40 3dnnE1 HIS 374 HD2 -0.00 -0.08 -0.08 -0.04 6.97 6.76 3dnnE1 HIS 374 HE1 -0.10 0.09 -0.07 -0.04 7.75 7.62 3dnnE1 SER 375 H -0.05 0.45 0.30 -0.55 8.46 8.61 3dnnE1 SER 375 HA -0.44 0.37 0.82 -0.75 4.49 4.49 3dnnE1 SER 375 HB2 -0.23 -0.03 0.15 -0.04 3.95 3.80 3dnnE1 SER 375 HB3 -0.69 -0.00 0.05 -0.04 3.93 3.26 3dnnE1 PHE 376 H -0.59 0.48 0.38 -0.55 8.34 8.05 3dnnE1 PHE 376 HA -0.12 0.17 0.62 -0.75 4.62 4.54 3dnnE1 PHE 376 HB2 -0.14 0.02 0.08 -0.04 3.15 3.07 3dnnE1 PHE 376 HB3 -0.31 0.10 -0.12 -0.04 3.06 2.69 3dnnE1 PHE 376 HD2 -0.66 0.08 -0.50 -0.04 7.28 6.15 3dnnE1 PHE 376 HE2 -0.38 -0.01 -0.12 -0.04 7.38 6.82 3dnnE1 PHE 376 HZ -0.20 -0.04 -0.16 -0.04 7.32 6.88 3dnnE1 ASN 377 H 0.06 0.31 0.16 -0.55 8.53 8.52 3dnnE1 ASN 377 HA -0.38 0.34 1.11 -0.75 4.76 5.09 3dnnE1 ASN 377 HB2 -0.43 -0.02 -0.00 -0.04 2.88 2.38 3dnnE1 ASN 377 HB3 -0.03 -0.02 0.18 -0.04 2.79 2.88 3dnnE1 ASN 377 HD21 -0.71 0.52 -0.25 -0.04 7.03 6.54 3dnnE1 ASN 377 HD22 -2.34 -0.10 -0.22 -0.04 7.74 5.04 3dnnE1 CYS 378 H -0.09 0.42 0.13 -0.55 8.50 8.41 3dnnE1 CYS 378 HA -0.02 0.14 0.92 -0.75 4.58 4.87 3dnnE1 CYS 378 HB2 -0.05 0.02 -0.08 -0.04 2.97 2.82 3dnnE1 CYS 378 HB3 -1.16 -0.00 0.02 -0.04 2.97 1.78 3dnnE1 GLY 379 H -0.02 0.23 0.17 -0.55 8.43 8.26 3dnnE1 GLY 379 HA2 0.01 0.08 0.36 -0.51 4.01 3.94 3dnnE1 GLY 379 HA3 0.03 0.02 0.38 -0.51 4.01 3.93 3dnnE1 GLY 380 H 0.01 0.15 -0.45 -0.55 8.43 7.59 3dnnE1 GLY 380 HA2 0.03 -0.09 0.34 -0.51 4.01 3.78 3dnnE1 GLY 380 HA3 0.03 0.24 0.74 -0.51 4.01 4.51 3dnnE1 GLU 381 H 0.06 0.40 -0.51 -0.55 8.60 8.01 3dnnE1 GLU 381 HA 0.06 0.09 0.57 -0.75 4.29 4.25 3dnnE1 GLU 381 HB2 0.29 0.05 0.00 -0.04 2.09 2.40 3dnnE1 GLU 381 HB3 0.02 -0.03 0.02 -0.04 1.99 1.96 3dnnE1 GLU 381 HG2 0.08 0.13 -0.00 -0.04 2.34 2.51 3dnnE1 GLU 381 HG3 0.06 -0.06 0.01 -0.04 2.34 2.31 3dnnE1 PHE 382 H 0.22 0.15 0.14 -0.55 8.34 8.30 3dnnE1 PHE 382 HA -0.01 0.26 0.97 -0.75 4.62 5.08 3dnnE1 PHE 382 HB2 0.06 -0.04 0.17 -0.04 3.15 3.30 3dnnE1 PHE 382 HB3 0.13 0.01 -0.03 -0.04 3.06 3.14 3dnnE1 PHE 382 HD2 -0.02 -0.01 -0.04 -0.04 7.28 7.16 3dnnE1 PHE 382 HE2 -0.03 0.01 -0.06 -0.04 7.38 7.26 3dnnE1 PHE 382 HZ -0.07 -0.01 -0.05 -0.04 7.32 7.15 3dnnE1 PHE 383 H -0.20 0.57 0.36 -0.55 8.34 8.51 3dnnE1 PHE 383 HA -0.12 0.14 0.75 -0.75 4.62 4.64 3dnnE1 PHE 383 HB2 -1.95 0.02 0.08 -0.04 3.15 1.26 3dnnE1 PHE 383 HB3 -0.57 -0.00 -0.12 -0.04 3.06 2.32 3dnnE1 PHE 383 HD2 -0.14 0.01 -0.25 -0.04 7.28 6.86 3dnnE1 PHE 383 HE2 -0.02 0.20 -0.23 -0.04 7.38 7.29 3dnnE1 PHE 383 HZ -0.01 -0.13 -0.35 -0.04 7.32 6.79 3dnnE1 TYR 384 H 0.11 0.24 -0.05 -0.55 8.29 8.04 3dnnE1 TYR 384 HA -0.01 0.16 0.55 -0.75 4.56 4.50 3dnnE1 TYR 384 HB2 -0.04 0.00 0.09 -0.04 3.06 3.08 3dnnE1 TYR 384 HB3 0.00 0.00 -0.06 -0.04 2.98 2.89 3dnnE1 TYR 384 HD2 -0.02 0.04 -0.39 -0.04 7.15 6.74 3dnnE1 TYR 384 HE2 -0.00 -0.10 -0.22 -0.04 6.85 6.49 3dnnE1 CYS 385 H 0.12 0.47 -0.24 -0.55 8.50 8.29 3dnnE1 CYS 385 HA 0.17 0.11 0.72 -0.75 4.58 4.82 3dnnE1 CYS 385 HB2 0.42 0.22 0.06 -0.04 2.97 3.62 3dnnE1 CYS 385 HB3 0.25 -0.02 -0.14 -0.04 2.97 3.03 3dnnE1 ASN 386 H 0.11 0.21 0.15 -0.55 8.53 8.46 3dnnE1 ASN 386 HA 0.10 0.06 0.51 -0.75 4.76 4.68 3dnnE1 ASN 386 HB2 0.07 0.07 0.11 -0.04 2.88 3.09 3dnnE1 ASN 386 HB3 0.07 0.03 0.22 -0.04 2.79 3.07 3dnnE1 ASN 386 HD21 0.04 0.01 0.00 -0.04 7.03 7.04 3dnnE1 ASN 386 HD22 0.04 0.05 0.04 -0.04 7.74 7.83 3dnnE1 SER 387 H 0.12 0.25 0.24 -0.55 8.46 8.53 3dnnE1 SER 387 HA 0.02 0.25 0.93 -0.75 4.49 4.94 3dnnE1 SER 387 HB2 0.11 -0.04 0.15 -0.04 3.95 4.12 3dnnE1 SER 387 HB3 0.14 0.06 -0.03 -0.04 3.93 4.06 3dnnE1 THR 388 H 0.08 0.15 -0.13 -0.55 8.28 7.82 3dnnE1 THR 388 HA 0.14 0.10 0.27 -0.75 4.39 4.14 3dnnE1 THR 388 HB 0.05 -0.01 0.02 -0.04 4.32 4.33 3dnnE1 THR 388 HG23 0.06 0.02 -0.06 -0.04 1.22 1.20 3dnnE1 GLN 389 H -0.00 0.05 -0.51 -0.55 8.47 7.46 3dnnE1 GLN 389 HA 0.00 0.15 0.34 -0.75 4.36 4.09 3dnnE1 GLN 389 HB2 -0.07 0.00 -0.05 -0.04 2.15 1.99 3dnnE1 GLN 389 HB3 -0.06 0.02 0.04 -0.04 2.02 1.98 3dnnE1 GLN 389 HG2 -0.01 0.04 -0.01 -0.04 2.40 2.38 3dnnE1 GLN 389 HG3 -0.00 -0.08 -0.04 -0.04 2.39 2.23 3dnnE1 GLN 389 HE21 -0.02 -0.02 0.01 -0.04 6.97 6.91 3dnnE1 GLN 389 HE22 -0.01 0.01 0.01 -0.04 7.69 7.66 3dnnE1 LEU 390 H -0.18 0.60 -0.27 -0.55 8.37 7.97 3dnnE1 LEU 390 HA -0.45 0.13 0.79 -0.75 4.35 4.06 3dnnE1 LEU 390 HB2 -1.02 0.08 0.10 -0.04 1.64 0.76 3dnnE1 LEU 390 HB3 -2.11 -0.01 0.03 -0.04 1.64 -0.50 3dnnE1 LEU 390 HG -0.49 -0.08 -0.10 -0.04 1.64 0.94 3dnnE1 LEU 390 HD13 -0.70 -0.01 -0.06 -0.04 0.93 0.12 3dnnE1 LEU 390 HD23 -1.20 0.01 -0.08 -0.04 0.89 -0.41 3dnnE1 PHE 391 H 0.04 0.24 -0.21 -0.55 8.34 7.86 3dnnE1 PHE 391 HA 0.20 0.13 0.71 -0.75 4.62 4.91 3dnnE1 PHE 391 HB2 0.10 -0.09 0.01 -0.04 3.15 3.13 3dnnE1 PHE 391 HB3 0.17 0.18 0.01 -0.04 3.06 3.38 3dnnE1 PHE 391 HD2 0.03 0.02 -0.06 -0.04 7.28 7.23 3dnnE1 PHE 391 HE2 0.09 -0.02 -0.05 -0.04 7.38 7.35 3dnnE1 PHE 391 HZ 0.09 0.05 -0.06 -0.04 7.32 7.37 3dnnE1 ASN 392 H 0.22 0.19 -0.36 -0.55 8.53 8.04 3dnnE1 ASN 392 HA 0.17 0.18 0.62 -0.75 4.76 4.98 3dnnE1 ASN 392 HB2 0.12 0.18 -0.13 -0.04 2.88 3.01 3dnnE1 ASN 392 HB3 0.08 -0.05 0.06 -0.04 2.79 2.84 3dnnE1 ASN 392 HD21 0.03 -0.06 -0.02 -0.04 7.03 6.94 3dnnE1 ASN 392 HD22 0.03 -0.01 0.04 -0.04 7.74 7.76 3dnnE1 SER 393 H 0.22 0.75 0.38 -0.55 8.46 9.27 3dnnE1 SER 393 HA -0.06 0.07 0.55 -0.75 4.49 4.30 3dnnE1 SER 393 HB2 -0.36 -0.02 0.13 -0.04 3.95 3.67 3dnnE1 SER 393 HB3 0.04 0.15 -0.03 -0.04 3.93 4.06 3dnnE1 THR 394 H -0.47 0.25 0.24 -0.55 8.28 7.75 3dnnE1 THR 394 HA -0.15 0.20 1.03 -0.75 4.39 4.71 3dnnE1 THR 394 HB -0.25 -0.03 0.05 -0.04 4.32 4.05 3dnnE1 THR 394 HG23 -0.32 0.02 0.00 -0.04 1.22 0.88 3dnnE1 TRP 395 H -0.14 0.73 0.38 -0.55 7.97 8.39 3dnnE1 TRP 395 HA -0.14 0.11 0.73 -0.75 4.62 4.56 3dnnE1 TRP 395 HB2 -0.16 0.05 0.01 -0.04 3.23 3.09 3dnnE1 TRP 395 HB3 -0.04 -0.03 0.17 -0.04 3.23 3.29 3dnnE1 TRP 395 HD1 -0.19 0.12 -0.25 -0.04 7.22 6.86 3dnnE1 TRP 395 HE1 0.62 -0.01 -0.20 -0.04 10.20 10.57 3dnnE1 TRP 395 HE3 0.03 -0.01 0.06 -0.04 7.59 7.63 3dnnE1 TRP 395 HZ2 0.05 0.01 -0.00 -0.04 7.44 7.46 3dnnE1 TRP 395 HZ3 0.02 -0.03 0.04 -0.04 7.13 7.12 3dnnE1 TRP 395 HH2 0.00 0.05 0.10 -0.04 7.19 7.31 3dnnE1 PHE 396 H 0.33 0.21 0.10 -0.55 8.34 8.44 3dnnE1 PHE 396 HA 0.06 0.21 0.82 -0.75 4.62 4.95 3dnnE1 PHE 396 HB2 0.06 0.01 0.04 -0.04 3.15 3.23 3dnnE1 PHE 396 HB3 0.04 0.03 0.00 -0.04 3.06 3.09 3dnnE1 PHE 396 HD2 0.04 -0.02 -0.15 -0.04 7.28 7.10 3dnnE1 PHE 396 HE2 -0.00 -0.00 -0.08 -0.04 7.38 7.25 3dnnE1 PHE 396 HZ -0.01 -0.00 -0.07 -0.04 7.32 7.19