============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 1 0.900 -5.617 -2.359 -19.443 -99.200 -91.000 PHE 4 1.000 5.165 -10.272 -17.567 -99.200 -91.000 HIS 9 0.900 20.098 -8.440 -21.679 -99.200 -91.000 TRP 20 1.040 -4.379 -9.517 4.608 -99.200 -91.000 TRP6 20 1.020 -6.018 -7.805 4.465 -99.200 -91.000 HIS 61 0.900 21.671 -12.506 -19.588 -99.200 -91.000 PHE 66 1.000 14.768 -7.681 -10.814 -99.200 -91.000 TRP 84 1.040 -8.563 -1.994 9.101 -99.200 -91.000 TRP6 84 1.020 -6.426 -2.276 8.179 -99.200 -91.000 PHE 94 1.000 4.697 3.313 9.390 -99.200 -91.000 TRP 100 1.040 5.438 14.736 3.267 -99.200 -91.000 TRP6 100 1.020 3.093 14.616 3.248 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i38B1 HIS 200 HA -0.01 -0.08 0.11 -0.75 4.63 3.90 3i38B1 HIS 200 HB2 -0.01 0.04 0.12 -0.04 3.26 3.37 3i38B1 HIS 200 HB3 -0.01 -0.05 0.07 -0.04 3.20 3.17 3i38B1 HIS 200 HD2 -0.00 -0.01 0.01 -0.04 6.97 6.92 3i38B1 HIS 200 HE1 -0.01 -0.02 0.00 -0.04 7.75 7.68 3i38B1 PRO 201 HA 0.03 0.01 0.63 -0.51 4.44 4.61 3i38B1 PRO 201 HB2 0.04 0.05 0.04 -0.04 2.28 2.37 3i38B1 PRO 201 HB3 0.06 -0.00 0.11 -0.04 2.02 2.15 3i38B1 PRO 201 HG2 0.04 0.01 0.08 -0.04 2.03 2.12 3i38B1 PRO 201 HG3 0.05 0.01 0.07 -0.04 2.03 2.12 3i38B1 PRO 201 HD2 0.07 0.09 0.15 -0.04 3.68 3.96 3i38B1 PRO 201 HD3 0.12 0.04 0.14 -0.04 3.65 3.91 3i38B1 LEU 202 H -0.08 0.08 0.21 -0.55 8.37 8.03 3i38B1 LEU 202 HA -0.20 0.17 0.58 -0.75 4.35 4.15 3i38B1 LEU 202 HB2 -0.48 -0.04 0.12 -0.04 1.64 1.19 3i38B1 LEU 202 HB3 -0.99 -0.01 -0.01 -0.04 1.64 0.59 3i38B1 LEU 202 HG -0.24 -0.02 0.05 -0.04 1.64 1.39 3i38B1 LEU 202 HD13 -0.11 0.02 -0.06 -0.04 0.93 0.74 3i38B1 LEU 202 HD23 -0.15 -0.02 0.00 -0.04 0.89 0.69 3i38B1 PHE 203 H 0.08 0.04 -0.10 -0.55 8.34 7.81 3i38B1 PHE 203 HA 0.03 0.45 1.31 -0.75 4.62 5.65 3i38B1 PHE 203 HB2 0.02 -0.06 -0.02 -0.04 3.15 3.05 3i38B1 PHE 203 HB3 0.03 0.00 -0.04 -0.04 3.06 3.01 3i38B1 PHE 203 HD2 0.02 -0.02 -0.16 -0.04 7.28 7.08 3i38B1 PHE 203 HE2 0.01 0.10 -0.18 -0.04 7.38 7.27 3i38B1 PHE 203 HZ 0.00 0.04 -0.58 -0.04 7.32 6.74 3i38B1 ASP 204 H 0.14 0.65 0.35 -0.55 8.40 9.00 3i38B1 ASP 204 HA 0.08 0.11 0.82 -0.75 4.63 4.88 3i38B1 ASP 204 HB2 0.07 0.04 0.13 -0.04 2.71 2.91 3i38B1 ASP 204 HB3 0.05 -0.02 -0.12 -0.04 2.70 2.57 3i38B1 ILE 205 H 0.06 0.17 0.11 -0.55 8.25 8.04 3i38B1 ILE 205 HA 0.06 0.28 0.79 -0.75 4.18 4.56 3i38B1 ILE 205 HB 0.03 -0.05 0.14 -0.04 1.89 1.97 3i38B1 ILE 205 HG12 0.06 0.03 -0.18 -0.04 1.49 1.36 3i38B1 ILE 205 HG13 0.07 0.02 -0.05 -0.04 1.21 1.21 3i38B1 ILE 205 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.78 3i38B1 ILE 205 HD13 0.04 -0.00 -0.02 -0.04 0.88 0.86 3i38B1 VAL 206 H 0.05 0.75 0.01 -0.55 8.24 8.50 3i38B1 VAL 206 HA -0.00 0.12 0.81 -0.75 4.13 4.29 3i38B1 VAL 206 HB 0.03 -0.03 0.02 -0.04 2.12 2.09 3i38B1 VAL 206 HG13 -0.02 -0.01 -0.08 -0.04 0.97 0.81 3i38B1 VAL 206 HG23 0.01 0.01 -0.33 -0.04 0.95 0.61 3i38B1 GLY 207 H -0.04 0.19 0.02 -0.55 8.43 8.05 3i38B1 GLY 207 HA2 -0.18 0.06 0.33 -0.51 4.01 3.71 3i38B1 GLY 207 HA3 -0.17 0.00 0.52 -0.51 4.01 3.85 3i38B1 HIS 208 H -0.19 0.13 0.25 -0.55 8.41 8.05 3i38B1 HIS 208 HA 0.06 0.17 0.70 -0.75 4.63 4.81 3i38B1 HIS 208 HB2 0.19 -0.03 0.08 -0.04 3.26 3.46 3i38B1 HIS 208 HB3 0.20 0.05 0.16 -0.04 3.20 3.57 3i38B1 HIS 208 HD2 0.06 0.04 -0.06 -0.04 6.97 6.96 3i38B1 HIS 208 HE1 -0.12 0.01 -0.00 -0.04 7.75 7.59 3i38B1 ASN 209 H 0.08 0.45 -0.09 -0.55 8.53 8.42 3i38B1 ASN 209 HA 0.12 0.15 0.97 -0.75 4.76 5.25 3i38B1 ASN 209 HB2 0.17 0.13 0.13 -0.04 2.88 3.27 3i38B1 ASN 209 HB3 0.37 0.09 0.08 -0.04 2.79 3.29 3i38B1 ASN 209 HD21 0.28 -0.02 0.00 -0.04 7.03 7.25 3i38B1 ASN 209 HD22 0.23 0.06 0.00 -0.04 7.74 7.99 3i38B1 LEU 210 H 0.12 0.59 0.42 -0.55 8.37 8.96 3i38B1 LEU 210 HA 0.11 0.32 0.95 -0.75 4.35 4.98 3i38B1 LEU 210 HB2 -0.02 0.00 0.10 -0.04 1.64 1.68 3i38B1 LEU 210 HB3 0.06 0.04 -0.00 -0.04 1.64 1.69 3i38B1 LEU 210 HG -0.06 -0.13 -0.28 -0.04 1.64 1.13 3i38B1 LEU 210 HD13 -0.52 0.05 -0.10 -0.04 0.93 0.32 3i38B1 LEU 210 HD23 -0.01 0.02 -0.14 -0.04 0.89 0.72 3i38B1 GLU 211 H 0.19 0.55 0.35 -0.55 8.60 9.15 3i38B1 GLU 211 HA 0.22 0.26 1.02 -0.75 4.29 5.04 3i38B1 GLU 211 HB2 0.09 -0.06 0.07 -0.04 2.09 2.14 3i38B1 GLU 211 HB3 0.10 0.02 0.02 -0.04 1.99 2.09 3i38B1 GLU 211 HG2 0.17 0.05 -0.17 -0.04 2.34 2.35 3i38B1 GLU 211 HG3 0.10 -0.01 -0.32 -0.04 2.34 2.07 3i38B1 ILE 212 H 0.13 0.65 0.40 -0.55 8.25 8.88 3i38B1 ILE 212 HA -0.01 0.25 0.92 -0.75 4.18 4.58 3i38B1 ILE 212 HB 0.02 0.00 -0.12 -0.04 1.89 1.75 3i38B1 ILE 212 HG12 -0.07 0.16 -0.16 -0.04 1.49 1.38 3i38B1 ILE 212 HG13 -0.20 0.11 0.18 -0.04 1.21 1.26 3i38B1 ILE 212 HG23 0.10 -0.01 -0.09 -0.04 0.93 0.90 3i38B1 ILE 212 HD13 -0.27 -0.03 -0.03 -0.04 0.88 0.52 3i38B1 VAL 213 H -0.03 0.21 0.17 -0.55 8.24 8.04 3i38B1 VAL 213 HA 0.00 0.10 0.63 -0.75 4.13 4.11 3i38B1 VAL 213 HB -0.02 0.02 0.13 -0.04 2.12 2.21 3i38B1 VAL 213 HG13 -0.01 -0.00 -0.17 -0.04 0.97 0.74 3i38B1 VAL 213 HG23 -0.00 -0.00 0.00 -0.04 0.95 0.90 3i38B1 LEU 214 H -0.00 0.81 0.22 -0.55 8.37 8.85 3i38B1 LEU 214 HA -0.02 0.23 0.83 -0.75 4.35 4.64 3i38B1 LEU 214 HB2 0.01 -0.00 -0.13 -0.04 1.64 1.47 3i38B1 LEU 214 HB3 0.00 -0.05 -0.23 -0.04 1.64 1.32 3i38B1 LEU 214 HG -0.02 -0.05 -0.39 -0.04 1.64 1.14 3i38B1 LEU 214 HD13 -0.01 0.02 -0.11 -0.04 0.93 0.79 3i38B1 LEU 214 HD23 0.01 -0.02 -0.17 -0.04 0.89 0.67 3i38B1 PRO 215 HA -0.04 0.31 0.74 -0.51 4.44 4.94 3i38B1 PRO 215 HB2 -0.04 -0.04 -0.01 -0.04 2.28 2.15 3i38B1 PRO 215 HB3 -0.04 0.00 0.01 -0.04 2.02 1.95 3i38B1 PRO 215 HG2 -0.03 0.01 0.05 -0.04 2.03 2.03 3i38B1 PRO 215 HG3 -0.03 0.04 -0.03 -0.04 2.03 1.97 3i38B1 PRO 215 HD2 -0.03 0.07 0.19 -0.04 3.68 3.88 3i38B1 PRO 215 HD3 -0.03 0.38 0.09 -0.04 3.65 4.05 3i38B1 LEU 216 H -0.08 0.61 0.40 -0.55 8.37 8.76 3i38B1 LEU 216 HA -0.10 0.17 0.89 -0.75 4.35 4.55 3i38B1 LEU 216 HB2 -0.09 -0.04 -0.03 -0.04 1.64 1.44 3i38B1 LEU 216 HB3 -0.12 -0.00 -0.06 -0.04 1.64 1.41 3i38B1 LEU 216 HG -0.04 0.07 -0.40 -0.04 1.64 1.23 3i38B1 LEU 216 HD13 -0.04 -0.01 -0.22 -0.04 0.93 0.63 3i38B1 LEU 216 HD23 -0.04 0.04 -0.11 -0.04 0.89 0.74 3i38B1 ALA 217 H -0.28 0.12 0.15 -0.55 8.40 7.85 3i38B1 ALA 217 HA -0.52 0.41 0.64 -0.75 4.34 4.11 3i38B1 ALA 217 HB3 -1.32 -0.01 0.13 -0.04 1.41 0.17 3i38B1 PRO 218 HA -0.16 0.10 0.32 -0.51 4.44 4.19 3i38B1 PRO 218 HB2 0.15 0.04 -0.05 -0.04 2.28 2.37 3i38B1 PRO 218 HB3 0.01 0.07 0.09 -0.04 2.02 2.15 3i38B1 PRO 218 HG2 0.14 -0.03 0.10 -0.04 2.03 2.19 3i38B1 PRO 218 HG3 0.12 0.10 0.06 -0.04 2.03 2.27 3i38B1 PRO 218 HD2 -1.05 0.04 0.32 -0.04 3.68 2.96 3i38B1 PRO 218 HD3 -0.30 0.49 0.30 -0.04 3.65 4.09 3i38B1 TRP 219 H -0.68 0.14 -0.19 -0.55 7.97 6.69 3i38B1 TRP 219 HA -0.02 0.11 0.60 -0.75 4.62 4.56 3i38B1 TRP 219 HB2 -0.05 0.06 0.02 -0.04 3.23 3.23 3i38B1 TRP 219 HB3 -0.08 0.03 0.07 -0.04 3.23 3.21 3i38B1 TRP 219 HD1 -0.01 0.08 -0.19 -0.04 7.22 7.05 3i38B1 TRP 219 HE1 0.00 0.03 -0.01 -0.04 10.20 10.18 3i38B1 TRP 219 HE3 -0.05 0.01 0.02 -0.04 7.59 7.52 3i38B1 TRP 219 HZ2 0.03 0.02 0.03 -0.04 7.44 7.48 3i38B1 TRP 219 HZ3 0.26 0.03 0.04 -0.04 7.13 7.43 3i38B1 TRP 219 HH2 0.11 0.03 0.07 -0.04 7.19 7.36 3i38B1 GLU 220 H -0.44 0.22 -0.35 -0.55 8.60 7.48 3i38B1 GLU 220 HA 0.08 0.16 0.37 -0.75 4.29 4.15 3i38B1 GLU 220 HB2 -0.18 0.13 0.12 -0.04 2.09 2.12 3i38B1 GLU 220 HB3 -0.04 0.03 -0.07 -0.04 1.99 1.88 3i38B1 GLU 220 HG2 0.10 0.07 -0.02 -0.04 2.34 2.45 3i38B1 GLU 220 HG3 -0.11 -0.10 0.01 -0.04 2.34 2.09 3i38B1 ALA 221 H -0.10 0.23 -0.27 -0.55 8.40 7.71 3i38B1 ALA 221 HA -0.03 0.08 0.30 -0.75 4.34 3.94 3i38B1 ALA 221 HB3 -0.05 0.06 -0.07 -0.04 1.41 1.31 3i38B1 ALA 222 H 0.00 0.45 -0.06 -0.55 8.40 8.25 3i38B1 ALA 222 HA -0.01 0.02 0.54 -0.75 4.34 4.14 3i38B1 ALA 222 HB3 0.04 -0.01 0.11 -0.04 1.41 1.51 3i38B1 LEU 223 H 0.06 0.52 -0.14 -0.55 8.37 8.27 3i38B1 LEU 223 HA 0.02 0.05 0.60 -0.75 4.35 4.26 3i38B1 LEU 223 HB2 0.09 0.20 0.13 -0.04 1.64 2.01 3i38B1 LEU 223 HB3 0.04 -0.06 0.07 -0.04 1.64 1.64 3i38B1 LEU 223 HG 0.09 -0.05 0.08 -0.04 1.64 1.73 3i38B1 LEU 223 HD13 0.06 -0.03 -0.00 -0.04 0.93 0.92 3i38B1 LEU 223 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.82 3i38B1 GLY 224 H 0.03 0.27 -0.27 -0.55 8.43 7.90 3i38B1 GLY 224 HA2 0.01 0.14 0.02 -0.51 4.01 3.67 3i38B1 GLY 224 HA3 0.01 0.07 0.64 -0.51 4.01 4.22 3i38B1 ALA 225 H 0.01 0.48 0.31 -0.55 8.40 8.65 3i38B1 ALA 225 HA 0.03 0.05 0.46 -0.75 4.34 4.13 3i38B1 ALA 225 HB3 0.04 0.02 -0.05 -0.04 1.41 1.37 3i38B1 LYS 226 H 0.02 0.18 0.14 -0.55 8.42 8.21 3i38B1 LYS 226 HA 0.01 0.28 0.97 -0.75 4.32 4.83 3i38B1 LYS 226 HB2 0.01 -0.03 0.15 -0.04 1.87 1.95 3i38B1 LYS 226 HB3 0.01 0.01 -0.04 -0.04 1.79 1.72 3i38B1 LYS 226 HG2 0.01 0.04 -0.07 -0.04 1.46 1.40 3i38B1 LYS 226 HG3 0.01 -0.03 -0.12 -0.04 1.46 1.28 3i38B1 LYS 226 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.60 3i38B1 LYS 226 HD3 0.01 -0.00 -0.07 -0.04 1.68 1.57 3i38B1 LYS 226 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.90 3i38B1 LYS 226 HE3 0.00 0.01 -0.06 -0.04 2.99 2.90 3i38B1 VAL 227 H 0.01 0.79 0.28 -0.55 8.24 8.78 3i38B1 VAL 227 HA 0.01 0.11 0.96 -0.75 4.13 4.46 3i38B1 VAL 227 HB 0.00 0.03 -0.01 -0.04 2.12 2.10 3i38B1 VAL 227 HG13 0.00 0.02 -0.19 -0.04 0.97 0.77 3i38B1 VAL 227 HG23 0.01 -0.02 -0.26 -0.04 0.95 0.63 3i38B1 THR 228 H 0.01 0.13 0.17 -0.55 8.28 8.04 3i38B1 THR 228 HA 0.01 0.16 0.58 -0.75 4.39 4.39 3i38B1 THR 228 HB 0.01 -0.01 0.14 -0.04 4.32 4.42 3i38B1 THR 228 HG23 0.01 -0.01 -0.17 -0.04 1.22 1.01 3i38B1 VAL 229 H 0.02 0.69 0.37 -0.55 8.24 8.76 3i38B1 VAL 229 HA 0.01 0.22 0.98 -0.75 4.13 4.59 3i38B1 VAL 229 HB 0.03 -0.02 0.05 -0.04 2.12 2.13 3i38B1 VAL 229 HG13 0.06 0.06 -0.17 -0.04 0.97 0.88 3i38B1 VAL 229 HG23 0.01 0.01 -0.24 -0.04 0.95 0.70 3i38B1 PRO 230 HA 0.07 -0.01 0.44 -0.51 4.44 4.43 3i38B1 PRO 230 HB2 0.11 0.13 -0.02 -0.04 2.28 2.46 3i38B1 PRO 230 HB3 0.04 -0.02 0.06 -0.04 2.02 2.06 3i38B1 PRO 230 HG2 -0.06 0.05 0.02 -0.04 2.03 2.00 3i38B1 PRO 230 HG3 -0.04 0.04 0.06 -0.04 2.03 2.04 3i38B1 PRO 230 HD2 0.01 0.12 0.19 -0.04 3.68 3.95 3i38B1 PRO 230 HD3 0.00 0.14 0.14 -0.04 3.65 3.90 3i38B1 THR 231 H 0.12 0.21 -0.06 -0.55 8.28 8.00 3i38B1 THR 231 HA 0.14 0.19 0.65 -0.75 4.39 4.62 3i38B1 THR 231 HB -0.06 0.03 0.14 -0.04 4.32 4.39 3i38B1 THR 231 HG23 0.03 0.01 -0.19 -0.04 1.22 1.03 3i38B1 LEU 232 H -0.19 0.23 0.08 -0.55 8.37 7.94 3i38B1 LEU 232 HA -0.08 0.08 0.43 -0.75 4.35 4.04 3i38B1 LEU 232 HB2 -0.13 0.02 0.05 -0.04 1.64 1.54 3i38B1 LEU 232 HB3 -0.09 -0.02 0.02 -0.04 1.64 1.52 3i38B1 LEU 232 HG -0.44 0.05 -0.02 -0.04 1.64 1.18 3i38B1 LEU 232 HD13 -0.13 0.01 -0.08 -0.04 0.93 0.69 3i38B1 LEU 232 HD23 -0.27 -0.00 -0.06 -0.04 0.89 0.52 3i38B1 LYS 233 H -0.03 0.02 -0.35 -0.55 8.42 7.50 3i38B1 LYS 233 HA 0.00 0.17 0.75 -0.75 4.32 4.49 3i38B1 LYS 233 HB2 -0.02 0.02 0.12 -0.04 1.87 1.94 3i38B1 LYS 233 HB3 -0.01 -0.04 0.16 -0.04 1.79 1.86 3i38B1 LYS 233 HG2 -0.01 0.03 0.00 -0.04 1.46 1.44 3i38B1 LYS 233 HG3 -0.03 -0.02 -0.25 -0.04 1.46 1.13 3i38B1 LYS 233 HD2 -0.03 0.03 -0.01 -0.04 1.69 1.64 3i38B1 LYS 233 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.62 3i38B1 LYS 233 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 3i38B1 LYS 233 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.94 3i38B1 GLU 234 H -0.00 0.09 0.10 -0.55 8.60 8.24 3i38B1 GLU 234 HA 0.02 0.17 0.62 -0.75 4.29 4.34 3i38B1 GLU 234 HB2 0.01 0.08 0.10 -0.04 2.09 2.23 3i38B1 GLU 234 HB3 0.00 -0.02 0.06 -0.04 1.99 1.99 3i38B1 GLU 234 HG2 -0.01 -0.09 0.11 -0.04 2.34 2.31 3i38B1 GLU 234 HG3 -0.00 0.10 -0.02 -0.04 2.34 2.37 3i38B1 SER 235 H 0.02 0.05 0.14 -0.55 8.46 8.13 3i38B1 SER 235 HA 0.03 0.17 0.53 -0.75 4.49 4.47 3i38B1 SER 235 HB2 0.01 -0.05 -0.05 -0.04 3.95 3.82 3i38B1 SER 235 HB3 0.02 -0.01 -0.10 -0.04 3.93 3.80 3i38B1 ILE 236 H 0.02 0.61 0.31 -0.55 8.25 8.64 3i38B1 ILE 236 HA 0.00 0.10 0.79 -0.75 4.18 4.31 3i38B1 ILE 236 HB -0.00 0.02 0.01 -0.04 1.89 1.87 3i38B1 ILE 236 HG12 -0.01 -0.01 -0.11 -0.04 1.49 1.33 3i38B1 ILE 236 HG13 0.02 0.12 -0.01 -0.04 1.21 1.30 3i38B1 ILE 236 HG23 -0.01 0.02 -0.23 -0.04 0.93 0.67 3i38B1 ILE 236 HD13 0.00 -0.02 -0.33 -0.04 0.88 0.50 3i38B1 LEU 237 H 0.00 0.14 0.11 -0.55 8.37 8.08 3i38B1 LEU 237 HA 0.01 0.17 0.58 -0.75 4.35 4.35 3i38B1 LEU 237 HB2 0.00 -0.03 0.04 -0.04 1.64 1.61 3i38B1 LEU 237 HB3 0.00 -0.00 0.08 -0.04 1.64 1.67 3i38B1 LEU 237 HG 0.00 0.02 -0.21 -0.04 1.64 1.41 3i38B1 LEU 237 HD13 0.01 0.03 -0.31 -0.04 0.93 0.62 3i38B1 LEU 237 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77 3i38B1 LEU 238 H 0.01 0.88 0.35 -0.55 8.37 9.06 3i38B1 LEU 238 HA -0.00 0.12 0.86 -0.75 4.35 4.58 3i38B1 LEU 238 HB2 0.00 0.01 -0.08 -0.04 1.64 1.54 3i38B1 LEU 238 HB3 0.01 0.05 0.07 -0.04 1.64 1.73 3i38B1 LEU 238 HG 0.01 0.03 -0.58 -0.04 1.64 1.05 3i38B1 LEU 238 HD13 -0.00 -0.04 -0.03 -0.04 0.93 0.82 3i38B1 LEU 238 HD23 0.01 -0.02 -0.13 -0.04 0.89 0.72 3i38B1 THR 239 H 0.00 0.18 0.12 -0.55 8.28 8.04 3i38B1 THR 239 HA 0.01 0.13 0.84 -0.75 4.39 4.61 3i38B1 THR 239 HB 0.00 -0.02 0.15 -0.04 4.32 4.41 3i38B1 THR 239 HG23 0.01 0.00 -0.16 -0.04 1.22 1.03 3i38B1 VAL 240 H 0.01 0.88 0.42 -0.55 8.24 9.00 3i38B1 VAL 240 HA 0.01 0.13 0.81 -0.75 4.13 4.32 3i38B1 VAL 240 HB 0.00 -0.10 0.20 -0.04 2.12 2.18 3i38B1 VAL 240 HG13 -0.00 0.03 -0.15 -0.04 0.97 0.80 3i38B1 VAL 240 HG23 -0.00 -0.01 -0.12 -0.04 0.95 0.78 3i38B1 PRO 241 HA 0.01 0.12 0.55 -0.51 4.44 4.60 3i38B1 PRO 241 HB2 0.00 0.12 -0.03 -0.04 2.28 2.33 3i38B1 PRO 241 HB3 0.00 -0.01 0.08 -0.04 2.02 2.06 3i38B1 PRO 241 HG2 0.01 -0.01 0.05 -0.04 2.03 2.04 3i38B1 PRO 241 HG3 0.01 0.02 0.03 -0.04 2.03 2.05 3i38B1 PRO 241 HD2 0.01 0.02 0.17 -0.04 3.68 3.84 3i38B1 PRO 241 HD3 0.01 0.24 0.24 -0.04 3.65 4.10 3i38B1 PRO 242 HA 0.00 0.08 0.12 -0.51 4.44 4.14 3i38B1 PRO 242 HB2 0.00 0.00 -0.02 -0.04 2.28 2.22 3i38B1 PRO 242 HB3 0.01 0.25 -0.09 -0.04 2.02 2.14 3i38B1 PRO 242 HG2 0.00 -0.03 0.08 -0.04 2.03 2.04 3i38B1 PRO 242 HG3 0.00 0.02 0.09 -0.04 2.03 2.10 3i38B1 PRO 242 HD2 0.00 0.01 0.23 -0.04 3.68 3.88 3i38B1 PRO 242 HD3 0.01 0.16 0.20 -0.04 3.65 3.97 3i38B1 GLY 243 H -0.01 0.36 0.29 -0.55 8.43 8.52 3i38B1 GLY 243 HA2 -0.03 -0.06 0.34 -0.51 4.01 3.75 3i38B1 GLY 243 HA3 -0.02 0.00 0.43 -0.51 4.01 3.92 3i38B1 SER 244 H -0.01 0.43 -0.18 -0.55 8.46 8.16 3i38B1 SER 244 HA -0.01 -0.02 0.32 -0.75 4.49 4.03 3i38B1 SER 244 HB2 -0.01 -0.02 0.06 -0.04 3.95 3.94 3i38B1 SER 244 HB3 -0.01 -0.08 -0.02 -0.04 3.93 3.77 3i38B1 GLN 245 H -0.01 0.07 0.15 -0.55 8.47 8.14 3i38B1 GLN 245 HA -0.03 0.18 0.81 -0.75 4.36 4.57 3i38B1 GLN 245 HB2 -0.00 -0.07 -0.02 -0.04 2.15 2.02 3i38B1 GLN 245 HB3 -0.00 0.03 0.03 -0.04 2.02 2.04 3i38B1 GLN 245 HG2 -0.01 0.06 -0.02 -0.04 2.40 2.38 3i38B1 GLN 245 HG3 -0.00 -0.02 -0.00 -0.04 2.39 2.32 3i38B1 GLN 245 HE21 -0.07 -0.08 -0.07 -0.04 6.97 6.71 3i38B1 GLN 245 HE22 -0.03 0.38 -0.07 -0.04 7.69 7.92 3i38B1 ALA 246 H -0.01 0.13 0.13 -0.55 8.40 8.10 3i38B1 ALA 246 HA -0.02 0.01 0.29 -0.75 4.34 3.87 3i38B1 ALA 246 HB3 -0.01 0.01 0.13 -0.04 1.41 1.50 3i38B1 GLY 247 H -0.01 0.75 0.31 -0.55 8.43 8.94 3i38B1 GLY 247 HA2 -0.00 0.04 0.33 -0.51 4.01 3.87 3i38B1 GLY 247 HA3 -0.00 0.06 0.39 -0.51 4.01 3.95 3i38B1 GLN 248 H 0.00 0.41 -0.13 -0.55 8.47 8.21 3i38B1 GLN 248 HA 0.01 0.00 0.46 -0.75 4.36 4.08 3i38B1 GLN 248 HB2 0.00 0.11 0.11 -0.04 2.15 2.34 3i38B1 GLN 248 HB3 0.01 0.00 0.04 -0.04 2.02 2.03 3i38B1 GLN 248 HG2 0.02 0.00 0.01 -0.04 2.40 2.39 3i38B1 GLN 248 HG3 0.01 0.00 0.05 -0.04 2.39 2.41 3i38B1 GLN 248 HE21 0.01 0.04 -0.00 -0.04 6.97 6.97 3i38B1 GLN 248 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 3i38B1 ARG 249 H 0.03 0.16 0.18 -0.55 8.46 8.28 3i38B1 ARG 249 HA 0.09 0.22 0.76 -0.75 4.34 4.65 3i38B1 ARG 249 HB2 0.05 -0.03 0.18 -0.04 1.90 2.06 3i38B1 ARG 249 HB3 0.13 -0.01 -0.05 -0.04 1.80 1.84 3i38B1 ARG 249 HG2 -0.01 0.01 -0.10 -0.04 1.67 1.53 3i38B1 ARG 249 HG3 -0.00 0.10 -0.05 -0.04 1.67 1.67 3i38B1 ARG 249 HD2 -0.09 0.02 -0.02 -0.04 3.22 3.09 3i38B1 ARG 249 HD3 -0.07 -0.01 0.02 -0.04 3.22 3.12 3i38B1 LEU 250 H 0.10 0.77 0.28 -0.55 8.37 8.98 3i38B1 LEU 250 HA 0.07 0.10 0.89 -0.75 4.35 4.66 3i38B1 LEU 250 HB2 0.04 -0.03 0.18 -0.04 1.64 1.78 3i38B1 LEU 250 HB3 0.02 0.06 0.05 -0.04 1.64 1.74 3i38B1 LEU 250 HG 0.04 0.05 -0.07 -0.04 1.64 1.62 3i38B1 LEU 250 HD13 0.01 0.02 -0.02 -0.04 0.93 0.90 3i38B1 LEU 250 HD23 0.03 0.02 -0.09 -0.04 0.89 0.81 3i38B1 ARG 251 H 0.05 0.17 0.17 -0.55 8.46 8.30 3i38B1 ARG 251 HA -0.34 0.16 0.68 -0.75 4.34 4.09 3i38B1 ARG 251 HB2 0.11 0.03 0.07 -0.04 1.90 2.07 3i38B1 ARG 251 HB3 -0.03 -0.00 0.19 -0.04 1.80 1.91 3i38B1 ARG 251 HG2 -0.28 -0.08 -0.19 -0.04 1.67 1.08 3i38B1 ARG 251 HG3 -0.65 -0.00 -0.07 -0.04 1.67 0.90 3i38B1 ARG 251 HD2 0.11 0.03 0.00 -0.04 3.22 3.33 3i38B1 ARG 251 HD3 -0.01 0.00 0.01 -0.04 3.22 3.18 3i38B1 ILE 252 H -0.30 1.08 0.35 -0.55 8.25 8.83 3i38B1 ILE 252 HA -0.08 0.15 0.84 -0.75 4.18 4.34 3i38B1 ILE 252 HB -0.09 -0.05 0.18 -0.04 1.89 1.89 3i38B1 ILE 252 HG12 -0.03 0.01 -0.13 -0.04 1.49 1.31 3i38B1 ILE 252 HG13 -0.04 0.03 -0.28 -0.04 1.21 0.87 3i38B1 ILE 252 HG23 -0.04 0.01 -0.05 -0.04 0.93 0.80 3i38B1 ILE 252 HD13 0.01 -0.00 -0.15 -0.04 0.88 0.69 3i38B1 LYS 253 H -0.10 0.23 -0.15 -0.55 8.42 7.85 3i38B1 LYS 253 HA -0.15 -0.12 0.45 -0.75 4.32 3.74 3i38B1 LYS 253 HB2 -0.08 -0.02 0.07 -0.04 1.87 1.80 3i38B1 LYS 253 HB3 -0.06 0.04 0.12 -0.04 1.79 1.85 3i38B1 LYS 253 HG2 -0.05 0.02 -0.07 -0.04 1.46 1.32 3i38B1 LYS 253 HG3 -0.03 -0.00 -0.01 -0.04 1.46 1.38 3i38B1 LYS 253 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.59 3i38B1 LYS 253 HD3 -0.05 0.04 -0.35 -0.04 1.68 1.28 3i38B1 LYS 253 HE2 -0.04 0.02 -0.09 -0.04 2.99 2.85 3i38B1 LYS 253 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.88 3i38B1 GLY 254 H -0.10 0.08 0.12 -0.55 8.43 7.99 3i38B1 GLY 254 HA2 -0.09 0.11 0.28 -0.51 4.01 3.80 3i38B1 GLY 254 HA3 -0.07 0.08 0.46 -0.51 4.01 3.96 3i38B1 LYS 255 H -0.10 0.19 -0.12 -0.55 8.42 7.85 3i38B1 LYS 255 HA -0.08 0.20 0.76 -0.75 4.32 4.46 3i38B1 LYS 255 HB2 -0.07 -0.00 0.06 -0.04 1.87 1.81 3i38B1 LYS 255 HB3 -0.06 -0.07 0.14 -0.04 1.79 1.75 3i38B1 LYS 255 HG2 -0.06 0.13 -0.21 -0.04 1.46 1.28 3i38B1 LYS 255 HG3 -0.04 -0.02 -0.08 -0.04 1.46 1.28 3i38B1 LYS 255 HD2 -0.04 -0.05 -0.07 -0.04 1.69 1.49 3i38B1 LYS 255 HD3 -0.05 0.11 -0.46 -0.04 1.68 1.23 3i38B1 LYS 255 HE2 -0.04 0.06 -0.09 -0.04 2.99 2.87 3i38B1 LYS 255 HE3 -0.03 -0.02 -0.08 -0.04 2.99 2.82 3i38B1 GLY 256 H -0.08 0.52 -0.61 -0.55 8.43 7.72 3i38B1 GLY 256 HA2 -0.07 0.09 0.34 -0.51 4.01 3.85 3i38B1 GLY 256 HA3 -0.02 -0.04 -0.10 -0.51 4.01 3.34 3i38B1 LEU 257 H 0.02 0.56 0.15 -0.55 8.37 8.56 3i38B1 LEU 257 HA -0.04 0.08 0.50 -0.75 4.35 4.14 3i38B1 LEU 257 HB2 0.10 0.00 0.19 -0.04 1.64 1.88 3i38B1 LEU 257 HB3 0.04 -0.01 -0.07 -0.04 1.64 1.56 3i38B1 LEU 257 HG -0.00 -0.02 -0.17 -0.04 1.64 1.41 3i38B1 LEU 257 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.88 3i38B1 LEU 257 HD23 -0.02 0.00 -0.08 -0.04 0.89 0.75 3i38B1 VAL 258 H -0.04 0.16 0.08 -0.55 8.24 7.89 3i38B1 VAL 258 HA -0.07 0.17 0.72 -0.75 4.13 4.19 3i38B1 VAL 258 HB -0.06 0.05 0.07 -0.04 2.12 2.14 3i38B1 VAL 258 HG13 -0.03 -0.02 0.15 -0.04 0.97 1.02 3i38B1 VAL 258 HG23 -0.05 -0.00 -0.02 -0.04 0.95 0.84 3i38B1 SER 259 H -0.01 0.38 -0.10 -0.55 8.46 8.19 3i38B1 SER 259 HA 0.02 -0.02 0.25 -0.75 4.49 3.99 3i38B1 SER 259 HB2 0.08 -0.10 0.07 -0.04 3.95 3.96 3i38B1 SER 259 HB3 -0.01 0.20 0.29 -0.04 3.93 4.37 3i38B1 HIS 262 HA -0.08 -0.09 0.26 -0.75 4.63 3.96 3i38B1 HIS 262 HB2 -0.15 -0.02 0.11 -0.04 3.26 3.17 3i38B1 HIS 262 HB3 -0.30 -0.04 0.14 -0.04 3.20 2.96 3i38B1 HIS 262 HD2 -0.44 -0.04 -0.19 -0.04 6.97 6.26 3i38B1 HIS 262 HE1 -0.01 0.00 -0.04 -0.04 7.75 7.66 3i38B1 THR 263 H -0.91 0.11 0.04 -0.55 8.28 6.97 3i38B1 THR 263 HA -0.22 0.30 0.98 -0.75 4.39 4.70 3i38B1 THR 263 HB -0.15 0.12 -0.05 -0.04 4.32 4.20 3i38B1 THR 263 HG23 -0.11 -0.02 -0.25 -0.04 1.22 0.80 3i38B1 GLY 264 H -0.08 0.62 0.08 -0.55 8.43 8.51 3i38B1 GLY 264 HA2 0.08 0.02 0.39 -0.51 4.01 3.99 3i38B1 GLY 264 HA3 0.10 0.25 0.30 -0.51 4.01 4.15 3i38B1 ASP 265 H 0.06 0.14 0.15 -0.55 8.40 8.21 3i38B1 ASP 265 HA -0.12 0.03 0.92 -0.75 4.63 4.69 3i38B1 ASP 265 HB2 -0.26 0.03 -0.03 -0.04 2.71 2.40 3i38B1 ASP 265 HB3 -0.44 0.06 -0.09 -0.04 2.70 2.19 3i38B1 LEU 266 H -0.25 0.47 0.12 -0.55 8.37 8.17 3i38B1 LEU 266 HA -0.00 0.23 0.86 -0.75 4.35 4.68 3i38B1 LEU 266 HB2 -0.06 0.14 -0.22 -0.04 1.64 1.46 3i38B1 LEU 266 HB3 -0.08 0.00 0.09 -0.04 1.64 1.62 3i38B1 LEU 266 HG 0.07 -0.03 -0.39 -0.04 1.64 1.24 3i38B1 LEU 266 HD13 0.20 0.03 -0.23 -0.04 0.93 0.88 3i38B1 LEU 266 HD23 0.10 0.02 -0.09 -0.04 0.89 0.88 3i38B1 PHE 267 H 0.23 0.70 0.33 -0.55 8.34 9.04 3i38B1 PHE 267 HA 0.03 0.31 1.00 -0.75 4.62 5.21 3i38B1 PHE 267 HB2 0.04 -0.01 0.10 -0.04 3.15 3.24 3i38B1 PHE 267 HB3 0.03 -0.02 -0.13 -0.04 3.06 2.90 3i38B1 PHE 267 HD2 0.03 0.11 -0.22 -0.04 7.28 7.15 3i38B1 PHE 267 HE2 0.03 -0.02 -0.10 -0.04 7.38 7.25 3i38B1 PHE 267 HZ 0.03 -0.01 -0.08 -0.04 7.32 7.22 3i38B1 ALA 268 H 0.11 0.62 0.25 -0.55 8.40 8.84 3i38B1 ALA 268 HA 0.08 0.26 0.76 -0.75 4.34 4.68 3i38B1 ALA 268 HB3 0.04 -0.00 0.03 -0.04 1.41 1.44 3i38B1 VAL 269 H 0.06 0.69 0.29 -0.55 8.24 8.72 3i38B1 VAL 269 HA 0.04 0.26 0.75 -0.75 4.13 4.43 3i38B1 VAL 269 HB 0.03 -0.04 0.07 -0.04 2.12 2.14 3i38B1 VAL 269 HG13 0.01 0.03 -0.17 -0.04 0.97 0.79 3i38B1 VAL 269 HG23 0.05 0.00 -0.16 -0.04 0.95 0.80 3i38B1 ILE 270 H 0.02 0.57 0.21 -0.55 8.25 8.49 3i38B1 ILE 270 HA -0.01 0.28 0.54 -0.75 4.18 4.24 3i38B1 ILE 270 HB -0.01 -0.13 0.19 -0.04 1.89 1.91 3i38B1 ILE 270 HG12 -0.01 0.03 -0.06 -0.04 1.49 1.41 3i38B1 ILE 270 HG13 0.01 0.15 0.07 -0.04 1.21 1.39 3i38B1 ILE 270 HG23 -0.03 -0.02 -0.35 -0.04 0.93 0.49 3i38B1 ILE 270 HD13 -0.01 -0.01 -0.07 -0.04 0.88 0.76 3i38B1 LYS 271 H -0.03 0.75 0.31 -0.55 8.42 8.91 3i38B1 LYS 271 HA -0.02 0.04 0.79 -0.75 4.32 4.38 3i38B1 LYS 271 HB2 -0.01 0.03 -0.07 -0.04 1.87 1.77 3i38B1 LYS 271 HB3 -0.02 -0.00 -0.06 -0.04 1.79 1.67 3i38B1 LYS 271 HG2 -0.03 0.03 -0.44 -0.04 1.46 0.98 3i38B1 LYS 271 HG3 -0.02 0.00 -0.03 -0.04 1.46 1.37 3i38B1 LYS 271 HD2 -0.01 0.00 -0.07 -0.04 1.69 1.56 3i38B1 LYS 271 HD3 -0.02 -0.02 -0.13 -0.04 1.68 1.46 3i38B1 LYS 271 HE2 -0.02 -0.01 -0.12 -0.04 2.99 2.80 3i38B1 LYS 271 HE3 -0.01 0.00 -0.05 -0.04 2.99 2.88 3i38B1 ILE 272 H -0.04 0.12 0.12 -0.55 8.25 7.91 3i38B1 ILE 272 HA -0.09 0.25 0.79 -0.75 4.18 4.38 3i38B1 ILE 272 HB -0.04 -0.03 0.15 -0.04 1.89 1.92 3i38B1 ILE 272 HG12 -0.04 -0.11 -0.08 -0.04 1.49 1.23 3i38B1 ILE 272 HG13 -0.04 0.02 -0.03 -0.04 1.21 1.12 3i38B1 ILE 272 HG23 -0.09 0.01 -0.10 -0.04 0.93 0.71 3i38B1 ILE 272 HD13 -0.07 0.02 -0.24 -0.04 0.88 0.54 3i38B1 VAL 273 H -0.12 0.66 0.22 -0.55 8.24 8.45 3i38B1 VAL 273 HA -0.06 0.21 0.68 -0.75 4.13 4.21 3i38B1 VAL 273 HB -0.05 0.01 0.03 -0.04 2.12 2.07 3i38B1 VAL 273 HG13 -0.04 0.02 -0.21 -0.04 0.97 0.70 3i38B1 VAL 273 HG23 -0.08 -0.00 -0.16 -0.04 0.95 0.67 3i38B1 PRO 275 HA 0.09 -0.08 0.20 -0.51 4.44 4.14 3i38B1 PRO 275 HB2 0.19 0.01 0.03 -0.04 2.28 2.48 3i38B1 PRO 275 HB3 0.26 -0.05 0.09 -0.04 2.02 2.28 3i38B1 PRO 275 HG2 0.34 0.09 -0.04 -0.04 2.03 2.38 3i38B1 PRO 275 HG3 0.62 -0.07 0.07 -0.04 2.03 2.61 3i38B1 PRO 275 HD2 0.21 -0.01 -0.06 -0.04 3.68 3.78 3i38B1 PRO 275 HD3 0.13 -0.02 0.71 -0.04 3.65 4.43 3i38B1 THR 276 H 0.08 0.03 0.07 -0.55 8.28 7.90 3i38B1 THR 276 HA 0.03 0.11 0.47 -0.75 4.39 4.25 3i38B1 THR 276 HB 0.03 -0.07 0.16 -0.04 4.32 4.39 3i38B1 THR 276 HG23 0.03 0.00 0.05 -0.04 1.22 1.26 3i38B1 LYS 277 H 0.02 0.06 0.12 -0.55 8.42 8.06 3i38B1 LYS 277 HA 0.01 0.10 0.35 -0.75 4.32 4.02 3i38B1 LYS 277 HB2 0.01 -0.02 0.15 -0.04 1.87 1.97 3i38B1 LYS 277 HB3 0.02 -0.05 0.10 -0.04 1.79 1.82 3i38B1 LYS 277 HG2 0.02 0.18 -0.09 -0.04 1.46 1.53 3i38B1 LYS 277 HG3 -0.00 -0.01 0.04 -0.04 1.46 1.45 3i38B1 LYS 277 HD2 0.02 -0.04 -0.03 -0.04 1.69 1.59 3i38B1 LYS 277 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.63 3i38B1 LYS 277 HE2 0.00 0.01 0.01 -0.04 2.99 2.98 3i38B1 LYS 277 HE3 0.01 -0.02 0.03 -0.04 2.99 2.96 3i38B1 PRO 278 HA 0.13 0.05 0.50 -0.51 4.44 4.62 3i38B1 PRO 278 HB2 0.25 -0.08 -0.02 -0.04 2.28 2.39 3i38B1 PRO 278 HB3 0.38 0.07 0.07 -0.04 2.02 2.50 3i38B1 PRO 278 HG2 0.09 -0.02 0.01 -0.04 2.03 2.07 3i38B1 PRO 278 HG3 0.05 0.04 0.01 -0.04 2.03 2.09 3i38B1 PRO 278 HD2 0.00 0.04 0.16 -0.04 3.68 3.85 3i38B1 PRO 278 HD3 -0.02 0.20 0.16 -0.04 3.65 3.94 3i38B1 ASP 279 H 0.08 0.06 0.19 -0.55 8.40 8.18 3i38B1 ASP 279 HA 0.04 0.22 0.58 -0.75 4.63 4.72 3i38B1 ASP 279 HB2 0.03 0.01 0.18 -0.04 2.71 2.89 3i38B1 ASP 279 HB3 0.04 0.13 0.14 -0.04 2.70 2.96 3i38B1 GLU 280 H 0.03 0.21 0.15 -0.55 8.60 8.45 3i38B1 GLU 280 HA 0.05 0.10 0.23 -0.75 4.29 3.91 3i38B1 GLU 280 HB2 0.02 0.05 0.06 -0.04 2.09 2.19 3i38B1 GLU 280 HB3 0.02 0.07 0.14 -0.04 1.99 2.19 3i38B1 GLU 280 HG2 0.02 -0.03 0.13 -0.04 2.34 2.41 3i38B1 GLU 280 HG3 0.01 -0.01 -0.01 -0.04 2.34 2.29 3i38B1 LYS 281 H 0.02 0.10 -0.12 -0.55 8.42 7.87 3i38B1 LYS 281 HA -0.00 0.11 0.39 -0.75 4.32 4.06 3i38B1 LYS 281 HB2 -0.01 0.03 0.09 -0.04 1.87 1.94 3i38B1 LYS 281 HB3 -0.01 -0.03 0.06 -0.04 1.79 1.77 3i38B1 LYS 281 HG2 -0.04 0.04 -0.01 -0.04 1.46 1.41 3i38B1 LYS 281 HG3 -0.06 0.02 -0.20 -0.04 1.46 1.18 3i38B1 LYS 281 HD2 -0.03 -0.06 0.15 -0.04 1.69 1.71 3i38B1 LYS 281 HD3 -0.03 0.02 0.04 -0.04 1.68 1.67 3i38B1 LYS 281 HE2 -0.05 0.03 -0.00 -0.04 2.99 2.93 3i38B1 LYS 281 HE3 -0.07 0.01 -0.02 -0.04 2.99 2.87 3i38B1 ALA 282 H 0.04 0.09 -0.22 -0.55 8.40 7.77 3i38B1 ALA 282 HA -0.08 0.10 0.51 -0.75 4.34 4.11 3i38B1 ALA 282 HB3 0.14 0.04 0.10 -0.04 1.41 1.65 3i38B1 ARG 283 H 0.14 0.49 -0.16 -0.55 8.46 8.37 3i38B1 ARG 283 HA 0.34 0.00 0.33 -0.75 4.34 4.26 3i38B1 ARG 283 HB2 0.09 0.00 0.08 -0.04 1.90 2.02 3i38B1 ARG 283 HB3 0.10 0.00 -0.06 -0.04 1.80 1.80 3i38B1 ARG 283 HG2 0.11 0.00 -0.04 -0.04 1.67 1.69 3i38B1 ARG 283 HG3 0.10 0.12 -0.27 -0.04 1.67 1.57 3i38B1 ARG 283 HD2 0.05 0.00 -0.04 -0.04 3.22 3.19 3i38B1 ARG 283 HD3 0.04 0.05 -0.07 -0.04 3.22 3.21 3i38B1 GLU 284 H 0.06 0.57 -0.13 -0.55 8.60 8.55 3i38B1 GLU 284 HA 0.05 0.03 0.46 -0.75 4.29 4.08 3i38B1 GLU 284 HB2 0.01 0.10 0.15 -0.04 2.09 2.31 3i38B1 GLU 284 HB3 0.01 -0.00 0.04 -0.04 1.99 1.99 3i38B1 GLU 284 HG2 0.02 -0.00 0.04 -0.04 2.34 2.36 3i38B1 GLU 284 HG3 0.03 0.01 0.07 -0.04 2.34 2.41 3i38B1 LEU 285 H -0.02 0.41 -0.18 -0.55 8.37 8.03 3i38B1 LEU 285 HA -0.06 0.02 0.51 -0.75 4.35 4.06 3i38B1 LEU 285 HB2 -0.25 0.10 0.22 -0.04 1.64 1.67 3i38B1 LEU 285 HB3 -0.27 -0.03 0.04 -0.04 1.64 1.34 3i38B1 LEU 285 HG -0.09 0.14 0.11 -0.04 1.64 1.75 3i38B1 LEU 285 HD13 -0.18 -0.02 -0.01 -0.04 0.93 0.68 3i38B1 LEU 285 HD23 -0.10 -0.01 0.02 -0.04 0.89 0.76 3i38B1 TRP 286 H 0.08 0.66 0.02 -0.55 7.97 8.18 3i38B1 TRP 286 HA 0.04 0.01 0.45 -0.75 4.62 4.36 3i38B1 TRP 286 HB2 0.03 0.02 0.15 -0.04 3.23 3.39 3i38B1 TRP 286 HB3 0.04 -0.01 -0.00 -0.04 3.23 3.22 3i38B1 TRP 286 HD1 0.04 -0.11 -0.34 -0.04 7.22 6.77 3i38B1 TRP 286 HE1 0.10 -0.02 -0.03 -0.04 10.20 10.21 3i38B1 TRP 286 HE3 0.06 -0.02 0.03 -0.04 7.59 7.63 3i38B1 TRP 286 HZ2 0.33 0.02 -0.01 -0.04 7.44 7.74 3i38B1 TRP 286 HZ3 0.09 0.02 -0.03 -0.04 7.13 7.17 3i38B1 TRP 286 HH2 0.18 -0.03 -0.01 -0.04 7.19 7.30 3i38B1 GLN 287 H 0.18 0.65 -0.18 -0.55 8.47 8.58 3i38B1 GLN 287 HA 0.13 0.02 0.47 -0.75 4.36 4.23 3i38B1 GLN 287 HB2 0.07 0.12 0.18 -0.04 2.15 2.48 3i38B1 GLN 287 HB3 0.06 -0.04 0.03 -0.04 2.02 2.04 3i38B1 GLN 287 HG2 0.08 -0.02 0.02 -0.04 2.40 2.43 3i38B1 GLN 287 HG3 0.13 0.09 0.04 -0.04 2.39 2.61 3i38B1 GLN 287 HE21 0.04 -0.03 -0.05 -0.04 6.97 6.90 3i38B1 GLN 287 HE22 0.05 0.01 -0.04 -0.04 7.69 7.67 3i38B1 GLN 288 H 0.05 0.48 -0.07 -0.55 8.47 8.38 3i38B1 GLN 288 HA 0.03 0.02 0.42 -0.75 4.36 4.08 3i38B1 GLN 288 HB2 -0.01 0.13 0.22 -0.04 2.15 2.44 3i38B1 GLN 288 HB3 -0.00 -0.04 0.05 -0.04 2.02 1.98 3i38B1 GLN 288 HG2 0.01 -0.04 0.06 -0.04 2.40 2.39 3i38B1 GLN 288 HG3 0.00 0.18 0.10 -0.04 2.39 2.64 3i38B1 GLN 288 HE21 -0.02 -0.02 0.00 -0.04 6.97 6.90 3i38B1 GLN 288 HE22 -0.01 0.00 0.02 -0.04 7.69 7.66 3i38B1 LEU 289 H 0.06 0.53 -0.21 -0.55 8.37 8.21 3i38B1 LEU 289 HA 0.04 -0.00 0.37 -0.75 4.35 3.99 3i38B1 LEU 289 HB2 -0.02 0.06 0.12 -0.04 1.64 1.75 3i38B1 LEU 289 HB3 0.18 0.10 0.13 -0.04 1.64 2.00 3i38B1 LEU 289 HG 0.10 0.01 -0.04 -0.04 1.64 1.67 3i38B1 LEU 289 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 3i38B1 LEU 289 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 3i38B1 ALA 290 H 0.15 0.62 -0.10 -0.55 8.40 8.53 3i38B1 ALA 290 HA 0.13 0.02 0.34 -0.75 4.34 4.07 3i38B1 ALA 290 HB3 0.11 0.01 0.09 -0.04 1.41 1.58 3i38B1 ALA 291 H 0.07 0.52 -0.23 -0.55 8.40 8.21 3i38B1 ALA 291 HA 0.05 0.00 0.44 -0.75 4.34 4.07 3i38B1 ALA 291 HB3 0.03 0.00 0.13 -0.04 1.41 1.53 3i38B1 ALA 292 H 0.04 0.67 -0.01 -0.55 8.40 8.55 3i38B1 ALA 292 HA 0.03 -0.03 0.40 -0.75 4.34 3.98 3i38B1 ALA 292 HB3 0.02 -0.01 0.12 -0.04 1.41 1.50 3i38B1 GLU 293 H 0.07 0.71 -0.18 -0.55 8.60 8.64 3i38B1 GLU 293 HA 0.06 0.10 0.84 -0.75 4.29 4.54 3i38B1 GLU 293 HB2 0.10 0.14 0.13 -0.04 2.09 2.41 3i38B1 GLU 293 HB3 0.09 -0.11 0.23 -0.04 1.99 2.16 3i38B1 GLU 293 HG2 0.03 -0.02 -0.05 -0.04 2.34 2.27 3i38B1 GLU 293 HG3 0.02 -0.04 0.01 -0.04 2.34 2.28 3i38B1 ALA 294 H 0.06 0.41 -0.43 -0.55 8.40 7.90 3i38B1 ALA 294 HA 0.07 0.10 0.34 -0.75 4.34 4.09 3i38B1 ALA 294 HB3 0.04 -0.02 0.09 -0.04 1.41 1.48 3i38B1 SER 295 H 0.07 0.08 -0.34 -0.55 8.46 7.73 3i38B1 SER 295 HA 0.04 0.08 0.58 -0.75 4.49 4.44 3i38B1 SER 295 HB2 0.05 -0.03 0.06 -0.04 3.95 3.98 3i38B1 SER 295 HB3 0.04 -0.01 0.06 -0.04 3.93 3.98 3i38B1 PHE 296 H 0.20 0.43 -0.14 -0.55 8.34 8.28 3i38B1 PHE 296 HA -0.01 -0.05 0.41 -0.75 4.62 4.22 3i38B1 PHE 296 HB2 0.01 -0.05 0.12 -0.04 3.15 3.19 3i38B1 PHE 296 HB3 0.01 0.16 0.18 -0.04 3.06 3.37 3i38B1 PHE 296 HD2 -0.01 0.01 -0.03 -0.04 7.28 7.21 3i38B1 PHE 296 HE2 -0.03 -0.01 -0.06 -0.04 7.38 7.24 3i38B1 PHE 296 HZ -0.04 -0.01 -0.03 -0.04 7.32 7.19 3i38B1 ASP 297 H -0.25 0.13 0.17 -0.55 8.40 7.90 3i38B1 ASP 297 HA -0.37 0.25 0.91 -0.75 4.63 4.66 3i38B1 ASP 297 HB2 -0.13 0.15 0.03 -0.04 2.71 2.72 3i38B1 ASP 297 HB3 -0.17 -0.05 0.20 -0.04 2.70 2.64 3i38B1 PRO 298 HA -0.56 0.10 0.46 -0.51 4.44 3.94 3i38B1 PRO 298 HB2 -0.23 0.01 -0.00 -0.04 2.28 2.02 3i38B1 PRO 298 HB3 -0.17 0.04 0.07 -0.04 2.02 1.92 3i38B1 PRO 298 HG2 -0.27 0.00 0.01 -0.04 2.03 1.74 3i38B1 PRO 298 HG3 -0.17 0.07 0.03 -0.04 2.03 1.91 3i38B1 PRO 298 HD2 -0.35 0.11 0.20 -0.04 3.68 3.59 3i38B1 PRO 298 HD3 -0.69 0.32 -0.05 -0.04 3.65 3.18 3i38B1 ARG 299 H -0.35 0.15 -0.38 -0.55 8.46 7.34 3i38B1 ARG 299 HA -0.57 0.17 0.86 -0.75 4.34 4.04 3i38B1 ARG 299 HB2 -0.31 0.05 0.06 -0.04 1.90 1.66 3i38B1 ARG 299 HB3 -0.65 -0.03 0.17 -0.04 1.80 1.25 3i38B1 ARG 299 HG2 -1.26 0.02 -0.02 -0.04 1.67 0.37 3i38B1 ARG 299 HG3 -0.51 -0.04 -0.33 -0.04 1.67 0.74 3i38B1 ARG 299 HD2 -0.73 -0.00 0.00 -0.04 3.22 2.45 3i38B1 ARG 299 HD3 -0.52 0.01 -0.03 -0.04 3.22 2.64 3i38B1 LYS 300 H -0.23 0.34 -0.35 -0.55 8.42 7.63 3i38B1 LYS 300 HA -0.08 0.08 0.29 -0.75 4.32 3.86 3i38B1 LYS 300 HB2 -0.12 0.19 0.14 -0.04 1.87 2.03 3i38B1 LYS 300 HB3 -0.07 -0.02 0.02 -0.04 1.79 1.67 3i38B1 LYS 300 HG2 -0.02 0.00 -0.03 -0.04 1.46 1.37 3i38B1 LYS 300 HG3 -0.04 -0.00 0.08 -0.04 1.46 1.45 3i38B1 LYS 300 HD2 -0.02 0.01 0.05 -0.04 1.69 1.69 3i38B1 LYS 300 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.62 3i38B1 LYS 300 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.94 3i38B1 LYS 300 HE3 -0.01 0.00 0.02 -0.04 2.99 2.97 3i38B1 THR 301 H -0.15 0.04 -0.35 -0.55 8.28 7.28 3i38B1 THR 301 HA 0.03 0.08 0.40 -0.75 4.39 4.15 3i38B1 THR 301 HB -0.08 -0.08 0.07 -0.04 4.32 4.19 3i38B1 THR 301 HG23 0.20 0.01 -0.14 -0.04 1.22 1.24 3i38B1 TRP 302 H 0.08 0.07 -0.19 -0.55 7.97 7.39 3i38B1 TRP 302 HA -0.02 0.03 0.08 -0.75 4.62 3.96 3i38B1 TRP 302 HB2 -0.03 0.15 0.06 -0.04 3.23 3.37 3i38B1 TRP 302 HB3 -0.02 -0.01 0.05 -0.04 3.23 3.21 3i38B1 TRP 302 HD1 -0.02 -0.03 -0.07 -0.04 7.22 7.06 3i38B1 TRP 302 HE1 -0.01 0.00 -0.00 -0.04 10.20 10.14 3i38B1 TRP 302 HE3 -0.03 0.02 0.02 -0.04 7.59 7.57 3i38B1 TRP 302 HZ2 -0.02 -0.00 0.00 -0.04 7.44 7.38 3i38B1 TRP 302 HZ3 -0.02 -0.00 0.00 -0.04 7.13 7.06 3i38B1 TRP 302 HH2 -0.02 -0.01 -0.00 -0.04 7.19 7.12