============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TRP 6 1.040 26.412 12.014 93.430 -99.200 -91.000 TRP6 6 1.020 24.953 13.240 94.828 -99.200 -91.000 TRP 18 1.040 10.929 28.129 92.582 -99.200 -91.000 TRP6 18 1.020 12.381 26.706 93.799 -99.200 -91.000 HIS 55 0.900 7.004 14.006 103.900 -99.200 -91.000 TRP 59 1.040 12.231 19.413 102.453 -99.200 -91.000 TRP6 59 1.020 10.388 19.866 101.042 -99.200 -91.000 TYR 75 0.840 13.296 36.168 100.480 -99.200 -91.000 TYR 76 0.840 11.577 28.414 98.795 -99.200 -91.000 TYR 79 0.840 16.997 26.613 98.423 -99.200 -91.000 HIS 99 0.900 23.961 30.810 98.192 -99.200 -91.000 PHE 114 1.000 10.445 21.578 92.423 -99.200 -91.000 HIS 116 0.900 3.827 20.865 86.373 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gwfB1 ASN 197 HA 0.03 0.06 0.17 -0.75 4.76 4.26 2gwfB1 ASN 197 HB2 0.03 -0.15 0.18 -0.04 2.88 2.89 2gwfB1 ASN 197 HB3 0.03 0.10 0.10 -0.04 2.79 2.97 2gwfB1 ASN 197 HD21 0.04 0.04 0.03 -0.04 7.03 7.09 2gwfB1 ASN 197 HD22 0.03 0.07 0.04 -0.04 7.74 7.84 2gwfB1 GLU 198 H 0.03 0.14 0.13 -0.55 8.60 8.35 2gwfB1 GLU 198 HA 0.06 0.15 0.44 -0.75 4.29 4.18 2gwfB1 GLU 198 HB2 0.02 0.01 0.16 -0.04 2.09 2.25 2gwfB1 GLU 198 HB3 0.02 -0.05 0.08 -0.04 1.99 1.99 2gwfB1 GLU 198 HG2 0.03 0.07 0.08 -0.04 2.34 2.47 2gwfB1 GLU 198 HG3 0.03 0.06 0.09 -0.04 2.34 2.47 2gwfB1 ILE 199 H 0.07 0.05 -0.17 -0.55 8.25 7.64 2gwfB1 ILE 199 HA 0.18 0.14 0.53 -0.75 4.18 4.28 2gwfB1 ILE 199 HB 0.08 -0.01 0.09 -0.04 1.89 2.01 2gwfB1 ILE 199 HG12 0.03 0.03 0.00 -0.04 1.49 1.51 2gwfB1 ILE 199 HG13 0.03 -0.10 0.01 -0.04 1.21 1.11 2gwfB1 ILE 199 HG23 0.17 0.02 -0.12 -0.04 0.93 0.96 2gwfB1 ILE 199 HD13 0.03 0.01 -0.01 -0.04 0.88 0.87 2gwfB1 LEU 200 H 0.09 0.12 -0.10 -0.55 8.37 7.94 2gwfB1 LEU 200 HA 0.08 0.03 0.38 -0.75 4.35 4.08 2gwfB1 LEU 200 HB2 0.05 0.17 0.10 -0.04 1.64 1.93 2gwfB1 LEU 200 HB3 0.04 0.04 -0.03 -0.04 1.64 1.66 2gwfB1 LEU 200 HG 0.05 -0.10 0.04 -0.04 1.64 1.60 2gwfB1 LEU 200 HD13 0.03 0.03 0.01 -0.04 0.93 0.97 2gwfB1 LEU 200 HD23 0.04 -0.00 -0.01 -0.04 0.89 0.88 2gwfB1 GLU 201 H 0.09 0.39 -0.25 -0.55 8.60 8.28 2gwfB1 GLU 201 HA 0.05 0.05 0.40 -0.75 4.29 4.03 2gwfB1 GLU 201 HB2 0.06 0.03 0.07 -0.04 2.09 2.22 2gwfB1 GLU 201 HB3 0.10 0.04 0.10 -0.04 1.99 2.18 2gwfB1 GLU 201 HG2 0.09 0.05 -0.17 -0.04 2.34 2.27 2gwfB1 GLU 201 HG3 0.05 -0.01 -0.00 -0.04 2.34 2.34 2gwfB1 TRP 202 H 0.28 0.32 -0.17 -0.55 7.97 7.85 2gwfB1 TRP 202 HA 0.01 0.10 0.47 -0.75 4.62 4.44 2gwfB1 TRP 202 HB2 0.01 0.09 0.17 -0.04 3.23 3.45 2gwfB1 TRP 202 HB3 0.01 0.00 0.23 -0.04 3.23 3.43 2gwfB1 TRP 202 HD1 0.01 0.19 -0.20 -0.04 7.22 7.18 2gwfB1 TRP 202 HE1 0.01 0.00 -0.31 -0.04 10.20 9.86 2gwfB1 TRP 202 HE3 0.01 0.03 -0.03 -0.04 7.59 7.56 2gwfB1 TRP 202 HZ2 0.01 0.01 -0.08 -0.04 7.44 7.35 2gwfB1 TRP 202 HZ3 0.01 -0.06 -0.10 -0.04 7.13 6.94 2gwfB1 TRP 202 HH2 0.01 -0.02 -0.12 -0.04 7.19 7.01 2gwfB1 VAL 203 H 0.14 0.49 -0.10 -0.55 8.24 8.23 2gwfB1 VAL 203 HA -0.61 0.01 0.39 -0.75 4.13 3.16 2gwfB1 VAL 203 HB 0.01 0.07 0.14 -0.04 2.12 2.30 2gwfB1 VAL 203 HG13 -0.08 -0.02 -0.13 -0.04 0.97 0.71 2gwfB1 VAL 203 HG23 0.13 0.01 -0.01 -0.04 0.95 1.05 2gwfB1 ASN 204 H -0.05 0.55 -0.13 -0.55 8.53 8.35 2gwfB1 ASN 204 HA -0.08 0.06 0.50 -0.75 4.76 4.49 2gwfB1 ASN 204 HB2 -0.01 0.07 0.13 -0.04 2.88 3.02 2gwfB1 ASN 204 HB3 -0.02 -0.05 0.06 -0.04 2.79 2.73 2gwfB1 ASN 204 HD21 0.01 -0.11 -0.04 -0.04 7.03 6.85 2gwfB1 ASN 204 HD22 0.01 -0.03 -0.12 -0.04 7.74 7.56 2gwfB1 SER 205 H -0.12 0.32 -0.37 -0.55 8.46 7.73 2gwfB1 SER 205 HA -0.06 -0.01 0.61 -0.75 4.49 4.28 2gwfB1 SER 205 HB2 -0.02 -0.12 0.13 -0.04 3.95 3.91 2gwfB1 SER 205 HB3 -0.01 0.06 0.16 -0.04 3.93 4.10 2gwfB1 LEU 206 H -0.29 0.29 -0.33 -0.55 8.37 7.50 2gwfB1 LEU 206 HA -0.17 0.03 0.61 -0.75 4.35 4.07 2gwfB1 LEU 206 HB2 -0.34 0.08 0.07 -0.04 1.64 1.41 2gwfB1 LEU 206 HB3 -0.25 0.00 0.09 -0.04 1.64 1.44 2gwfB1 LEU 206 HG -0.94 0.28 0.06 -0.04 1.64 1.00 2gwfB1 LEU 206 HD13 -1.05 -0.05 -0.09 -0.04 0.93 -0.30 2gwfB1 LEU 206 HD23 -0.29 0.01 -0.01 -0.04 0.89 0.57 2gwfB1 GLN 207 H -0.10 0.10 0.21 -0.55 8.47 8.14 2gwfB1 GLN 207 HA -0.06 0.20 0.69 -0.75 4.36 4.43 2gwfB1 GLN 207 HB2 -0.05 -0.08 0.14 -0.04 2.15 2.12 2gwfB1 GLN 207 HB3 -0.04 0.04 0.10 -0.04 2.02 2.08 2gwfB1 GLN 207 HG2 -0.05 0.03 0.07 -0.04 2.40 2.41 2gwfB1 GLN 207 HG3 -0.03 -0.06 0.05 -0.04 2.39 2.30 2gwfB1 GLN 207 HE21 -0.03 -0.03 -0.04 -0.04 6.97 6.83 2gwfB1 GLN 207 HE22 -0.04 0.13 -0.07 -0.04 7.69 7.67 2gwfB1 PRO 208 HA -0.04 0.20 0.67 -0.51 4.44 4.76 2gwfB1 PRO 208 HB2 -0.02 -0.12 0.09 -0.04 2.28 2.19 2gwfB1 PRO 208 HB3 -0.02 0.06 0.14 -0.04 2.02 2.17 2gwfB1 PRO 208 HG2 -0.02 -0.01 0.13 -0.04 2.03 2.08 2gwfB1 PRO 208 HG3 -0.03 0.09 0.12 -0.04 2.03 2.17 2gwfB1 PRO 208 HD2 -0.04 0.03 0.27 -0.04 3.68 3.90 2gwfB1 PRO 208 HD3 -0.05 0.29 0.31 -0.04 3.65 4.17 2gwfB1 ALA 209 H -0.03 0.76 0.38 -0.55 8.40 8.96 2gwfB1 ALA 209 HA -0.05 0.22 1.00 -0.75 4.34 4.75 2gwfB1 ALA 209 HB3 -0.06 -0.03 -0.28 -0.04 1.41 1.00 2gwfB1 ARG 210 H -0.09 0.83 0.17 -0.55 8.46 8.83 2gwfB1 ARG 210 HA -0.06 0.17 0.80 -0.75 4.34 4.50 2gwfB1 ARG 210 HB2 -0.03 0.00 -0.23 -0.04 1.90 1.60 2gwfB1 ARG 210 HB3 -0.07 -0.03 -0.16 -0.04 1.80 1.50 2gwfB1 ARG 210 HG2 -0.08 -0.06 -0.32 -0.04 1.67 1.16 2gwfB1 ARG 210 HG3 -0.04 0.08 -0.11 -0.04 1.67 1.56 2gwfB1 ARG 210 HD2 -0.01 -0.02 -0.08 -0.04 3.22 3.06 2gwfB1 ARG 210 HD3 -0.00 0.03 -0.06 -0.04 3.22 3.14 2gwfB1 VAL 211 H -0.23 0.26 0.03 -0.55 8.24 7.75 2gwfB1 VAL 211 HA -0.64 0.10 0.70 -0.75 4.13 3.53 2gwfB1 VAL 211 HB -1.25 0.06 0.04 -0.04 2.12 0.92 2gwfB1 VAL 211 HG13 -2.12 -0.02 -0.32 -0.04 0.97 -1.54 2gwfB1 VAL 211 HG23 -0.77 0.02 -0.20 -0.04 0.95 -0.04 2gwfB1 THR 212 H -0.37 0.58 0.20 -0.55 8.28 8.14 2gwfB1 THR 212 HA -0.14 0.22 0.89 -0.75 4.39 4.61 2gwfB1 THR 212 HB -0.07 -0.05 0.11 -0.04 4.32 4.26 2gwfB1 THR 212 HG23 -0.09 0.02 -0.14 -0.04 1.22 0.97 2gwfB1 ARG 213 H -0.41 0.15 -0.14 -0.55 8.46 7.51 2gwfB1 ARG 213 HA 0.02 0.18 0.79 -0.75 4.34 4.57 2gwfB1 ARG 213 HB2 0.09 0.14 0.11 -0.04 1.90 2.20 2gwfB1 ARG 213 HB3 0.15 -0.07 0.04 -0.04 1.80 1.89 2gwfB1 ARG 213 HG2 -0.06 -0.03 -0.52 -0.04 1.67 1.03 2gwfB1 ARG 213 HG3 0.01 -0.04 -0.22 -0.04 1.67 1.38 2gwfB1 ARG 213 HD2 0.02 -0.05 -0.04 -0.04 3.22 3.11 2gwfB1 ARG 213 HD3 -0.01 0.14 -0.01 -0.04 3.22 3.31 2gwfB1 TRP 214 H 0.17 0.27 -0.12 -0.55 7.97 7.74 2gwfB1 TRP 214 HA 0.29 0.12 0.40 -0.75 4.62 4.67 2gwfB1 TRP 214 HB2 0.13 -0.02 0.03 -0.04 3.23 3.34 2gwfB1 TRP 214 HB3 0.25 0.06 -0.01 -0.04 3.23 3.49 2gwfB1 TRP 214 HD1 0.05 -0.01 -0.08 -0.04 7.22 7.14 2gwfB1 TRP 214 HE1 0.06 0.07 -0.08 -0.04 10.20 10.21 2gwfB1 TRP 214 HE3 0.31 -0.03 -0.01 -0.04 7.59 7.82 2gwfB1 TRP 214 HZ2 0.14 0.14 -0.22 -0.04 7.44 7.46 2gwfB1 TRP 214 HZ3 0.05 0.01 -0.08 -0.04 7.13 7.06 2gwfB1 TRP 214 HH2 0.17 0.05 -0.09 -0.04 7.19 7.29 2gwfB1 GLY 215 H 0.27 0.07 -0.22 -0.55 8.43 8.00 2gwfB1 GLY 215 HA2 0.22 0.11 0.41 -0.51 4.01 4.25 2gwfB1 GLY 215 HA3 0.18 0.02 0.24 -0.51 4.01 3.95 2gwfB1 GLY 216 H 0.25 0.32 -0.57 -0.55 8.43 7.89 2gwfB1 GLY 216 HA2 0.08 0.12 0.63 -0.51 4.01 4.33 2gwfB1 GLY 216 HA3 0.12 -0.05 0.34 -0.51 4.01 3.91 2gwfB1 MET 217 H 0.26 0.32 -0.36 -0.55 8.47 8.14 2gwfB1 MET 217 HA -0.50 0.11 0.49 -0.75 4.52 3.86 2gwfB1 MET 217 HB2 0.21 0.16 0.14 -0.04 2.15 2.61 2gwfB1 MET 217 HB3 0.10 -0.08 0.01 -0.04 2.03 2.01 2gwfB1 MET 217 HG2 -0.08 0.03 -0.16 -0.04 2.63 2.38 2gwfB1 MET 217 HG3 -0.83 -0.02 -0.02 -0.04 2.56 1.65 2gwfB1 MET 217 HE3 0.26 0.00 -0.02 -0.04 2.10 2.31 2gwfB1 ILE 218 H -0.24 0.90 0.35 -0.55 8.25 8.70 2gwfB1 ILE 218 HA -0.05 0.05 0.82 -0.75 4.18 4.25 2gwfB1 ILE 218 HB -0.09 0.02 0.05 -0.04 1.89 1.83 2gwfB1 ILE 218 HG12 -0.05 0.01 -0.10 -0.04 1.49 1.30 2gwfB1 ILE 218 HG13 -0.08 0.07 -0.20 -0.04 1.21 0.97 2gwfB1 ILE 218 HG23 -0.07 -0.03 -0.15 -0.04 0.93 0.64 2gwfB1 ILE 218 HD13 -0.05 -0.01 -0.16 -0.04 0.88 0.62 2gwfB1 SER 219 H -0.04 0.17 0.04 -0.55 8.46 8.08 2gwfB1 SER 219 HA -0.13 0.25 0.57 -0.75 4.49 4.42 2gwfB1 SER 219 HB2 -0.03 0.03 0.09 -0.04 3.95 4.00 2gwfB1 SER 219 HB3 0.20 0.05 -0.03 -0.04 3.93 4.11 2gwfB1 THR 220 H -0.21 0.03 -0.17 -0.55 8.28 7.38 2gwfB1 THR 220 HA -1.10 0.20 0.92 -0.75 4.39 3.65 2gwfB1 THR 220 HB -0.10 0.01 0.13 -0.04 4.32 4.32 2gwfB1 THR 220 HG23 -0.21 -0.01 -0.10 -0.04 1.22 0.86 2gwfB1 PRO 221 HA -0.06 -0.02 0.42 -0.51 4.44 4.27 2gwfB1 PRO 221 HB2 -0.02 -0.01 -0.06 -0.04 2.28 2.14 2gwfB1 PRO 221 HB3 -0.06 0.04 0.04 -0.04 2.02 1.99 2gwfB1 PRO 221 HG2 -0.02 -0.04 -0.04 -0.04 2.03 1.88 2gwfB1 PRO 221 HG3 -0.08 0.25 0.02 -0.04 2.03 2.18 2gwfB1 PRO 221 HD2 -0.52 0.07 -0.00 -0.04 3.68 3.19 2gwfB1 PRO 221 HD3 -0.28 0.27 -0.24 -0.04 3.65 3.36 2gwfB1 ASP 222 H -0.02 0.06 0.19 -0.55 8.40 8.09 2gwfB1 ASP 222 HA 0.01 0.22 0.65 -0.75 4.63 4.76 2gwfB1 ASP 222 HB2 -0.00 -0.09 0.20 -0.04 2.71 2.78 2gwfB1 ASP 222 HB3 -0.00 0.13 0.16 -0.04 2.70 2.94 2gwfB1 ALA 223 H -0.01 0.19 0.16 -0.55 8.40 8.19 2gwfB1 ALA 223 HA -0.01 0.15 0.37 -0.75 4.34 4.10 2gwfB1 ALA 223 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 2gwfB1 VAL 224 H -0.01 0.09 -0.11 -0.55 8.24 7.66 2gwfB1 VAL 224 HA -0.00 0.10 0.39 -0.75 4.13 3.86 2gwfB1 VAL 224 HB -0.00 -0.05 0.07 -0.04 2.12 2.09 2gwfB1 VAL 224 HG13 -0.00 0.03 -0.12 -0.04 0.97 0.84 2gwfB1 VAL 224 HG23 -0.00 0.01 0.04 -0.04 0.95 0.96 2gwfB1 LEU 225 H -0.00 0.06 -0.28 -0.55 8.37 7.60 2gwfB1 LEU 225 HA 0.00 0.07 0.45 -0.75 4.35 4.12 2gwfB1 LEU 225 HB2 -0.01 -0.06 0.09 -0.04 1.64 1.62 2gwfB1 LEU 225 HB3 -0.01 0.13 0.07 -0.04 1.64 1.79 2gwfB1 LEU 225 HG -0.01 0.07 -0.16 -0.04 1.64 1.50 2gwfB1 LEU 225 HD13 0.00 -0.00 0.03 -0.04 0.93 0.92 2gwfB1 LEU 225 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.83 2gwfB1 GLN 226 H -0.00 0.47 -0.18 -0.55 8.47 8.22 2gwfB1 GLN 226 HA 0.01 0.06 0.39 -0.75 4.36 4.06 2gwfB1 GLN 226 HB2 -0.00 -0.00 0.09 -0.04 2.15 2.19 2gwfB1 GLN 226 HB3 -0.00 -0.01 -0.06 -0.04 2.02 1.90 2gwfB1 GLN 226 HG2 0.01 0.04 -0.05 -0.04 2.40 2.35 2gwfB1 GLN 226 HG3 0.01 0.04 -0.16 -0.04 2.39 2.23 2gwfB1 GLN 226 HE21 -0.04 -0.04 -0.05 -0.04 6.97 6.80 2gwfB1 GLN 226 HE22 -0.01 0.08 -0.07 -0.04 7.69 7.65 2gwfB1 ALA 227 H -0.00 0.65 -0.12 -0.55 8.40 8.38 2gwfB1 ALA 227 HA -0.00 0.02 0.48 -0.75 4.34 4.08 2gwfB1 ALA 227 HB3 -0.00 0.01 0.08 -0.04 1.41 1.46 2gwfB1 VAL 228 H 0.00 0.47 -0.14 -0.55 8.24 8.03 2gwfB1 VAL 228 HA 0.01 0.01 0.45 -0.75 4.13 3.84 2gwfB1 VAL 228 HB 0.01 0.10 0.19 -0.04 2.12 2.38 2gwfB1 VAL 228 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.82 2gwfB1 VAL 228 HG23 0.01 0.02 0.04 -0.04 0.95 0.98 2gwfB1 ILE 229 H 0.02 0.61 -0.09 -0.55 8.25 8.23 2gwfB1 ILE 229 HA 0.04 0.03 0.41 -0.75 4.18 3.90 2gwfB1 ILE 229 HB 0.03 0.09 0.10 -0.04 1.89 2.07 2gwfB1 ILE 229 HG12 0.02 0.16 0.03 -0.04 1.49 1.65 2gwfB1 ILE 229 HG13 0.03 -0.01 -0.07 -0.04 1.21 1.11 2gwfB1 ILE 229 HG23 0.06 -0.01 -0.21 -0.04 0.93 0.73 2gwfB1 ILE 229 HD13 0.04 -0.01 -0.10 -0.04 0.88 0.76 2gwfB1 LYS 230 H 0.02 0.64 -0.16 -0.55 8.42 8.36 2gwfB1 LYS 230 HA 0.02 -0.01 0.36 -0.75 4.32 3.93 2gwfB1 LYS 230 HB2 0.00 0.15 0.11 -0.04 1.87 2.09 2gwfB1 LYS 230 HB3 -0.00 0.08 0.10 -0.04 1.79 1.93 2gwfB1 LYS 230 HG2 -0.02 -0.06 -0.13 -0.04 1.46 1.22 2gwfB1 LYS 230 HG3 -0.01 0.00 -0.03 -0.04 1.46 1.38 2gwfB1 LYS 230 HD2 -0.01 0.01 -0.07 -0.04 1.69 1.58 2gwfB1 LYS 230 HD3 -0.01 0.01 -0.06 -0.04 1.68 1.57 2gwfB1 LYS 230 HE2 -0.03 -0.01 -0.09 -0.04 2.99 2.81 2gwfB1 LYS 230 HE3 -0.03 -0.03 -0.13 -0.04 2.99 2.76 2gwfB1 ARG 231 H 0.01 0.58 -0.23 -0.55 8.46 8.26 2gwfB1 ARG 231 HA 0.00 -0.04 0.40 -0.75 4.34 3.95 2gwfB1 ARG 231 HB2 0.01 0.15 0.16 -0.04 1.90 2.18 2gwfB1 ARG 231 HB3 0.02 0.15 0.13 -0.04 1.80 2.06 2gwfB1 ARG 231 HG2 0.01 -0.01 -0.07 -0.04 1.67 1.56 2gwfB1 ARG 231 HG3 0.00 -0.05 0.03 -0.04 1.67 1.61 2gwfB1 ARG 231 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.14 2gwfB1 ARG 231 HD3 0.01 0.03 -0.01 -0.04 3.22 3.21 2gwfB1 SER 232 H 0.03 0.47 -0.18 -0.55 8.46 8.23 2gwfB1 SER 232 HA 0.05 -0.00 0.37 -0.75 4.49 4.15 2gwfB1 SER 232 HB2 0.06 0.08 0.05 -0.04 3.95 4.09 2gwfB1 SER 232 HB3 0.06 0.10 -0.03 -0.04 3.93 4.01 2gwfB1 LEU 233 H 0.06 0.51 -0.18 -0.55 8.37 8.21 2gwfB1 LEU 233 HA 0.22 0.05 0.47 -0.75 4.35 4.34 2gwfB1 LEU 233 HB2 0.03 0.15 0.16 -0.04 1.64 1.93 2gwfB1 LEU 233 HB3 -0.01 -0.10 -0.05 -0.04 1.64 1.44 2gwfB1 LEU 233 HG 0.12 0.11 -0.07 -0.04 1.64 1.75 2gwfB1 LEU 233 HD13 0.06 -0.02 -0.15 -0.04 0.93 0.78 2gwfB1 LEU 233 HD23 0.34 -0.01 -0.10 -0.04 0.89 1.08 2gwfB1 VAL 234 H -0.00 0.69 -0.03 -0.55 8.24 8.34 2gwfB1 VAL 234 HA -0.08 0.01 0.42 -0.75 4.13 3.73 2gwfB1 VAL 234 HB -0.01 0.15 0.17 -0.04 2.12 2.39 2gwfB1 VAL 234 HG13 -0.03 -0.02 -0.10 -0.04 0.97 0.78 2gwfB1 VAL 234 HG23 -0.05 0.03 0.00 -0.04 0.95 0.89 2gwfB1 GLU 235 H 0.03 0.62 -0.12 -0.55 8.60 8.59 2gwfB1 GLU 235 HA 0.03 0.01 0.44 -0.75 4.29 4.01 2gwfB1 GLU 235 HB2 0.04 0.09 0.10 -0.04 2.09 2.27 2gwfB1 GLU 235 HB3 0.04 -0.05 0.04 -0.04 1.99 1.98 2gwfB1 GLU 235 HG2 0.02 -0.07 0.01 -0.04 2.34 2.26 2gwfB1 GLU 235 HG3 0.02 0.12 0.05 -0.04 2.34 2.49 2gwfB1 SER 236 H 0.12 0.41 -0.32 -0.55 8.46 8.12 2gwfB1 SER 236 HA 0.15 0.05 0.63 -0.75 4.49 4.56 2gwfB1 SER 236 HB2 0.26 -0.04 0.13 -0.04 3.95 4.25 2gwfB1 SER 236 HB3 0.20 0.09 0.16 -0.04 3.93 4.34 2gwfB1 GLY 237 H 0.06 0.31 -0.54 -0.55 8.43 7.72 2gwfB1 GLY 237 HA2 -0.01 0.04 0.24 -0.51 4.01 3.76 2gwfB1 GLY 237 HA3 0.11 0.06 0.52 -0.51 4.01 4.19 2gwfB1 CYS 238 H -0.24 0.43 0.04 -0.55 8.50 8.18 2gwfB1 CYS 238 HA -2.21 0.07 0.44 -0.75 4.58 2.13 2gwfB1 CYS 238 HB2 -0.65 0.14 -0.03 -0.04 2.97 2.39 2gwfB1 CYS 238 HB3 -0.42 -0.10 -0.18 -0.04 2.97 2.22 2gwfB1 PRO 239 HA -0.16 0.10 0.41 -0.51 4.44 4.28 2gwfB1 PRO 239 HB2 -0.14 -0.15 0.02 -0.04 2.28 1.96 2gwfB1 PRO 239 HB3 -0.09 -0.01 0.08 -0.04 2.02 1.96 2gwfB1 PRO 239 HG2 -0.05 -0.07 -0.11 -0.04 2.03 1.76 2gwfB1 PRO 239 HG3 -0.08 0.20 0.02 -0.04 2.03 2.12 2gwfB1 PRO 239 HD2 -0.69 -0.00 0.16 -0.04 3.68 3.11 2gwfB1 PRO 239 HD3 -0.75 0.34 0.29 -0.04 3.65 3.49 2gwfB1 ALA 240 H -0.10 0.20 0.18 -0.55 8.40 8.13 2gwfB1 ALA 240 HA -0.10 0.11 0.38 -0.75 4.34 3.98 2gwfB1 ALA 240 HB3 -0.06 0.03 0.10 -0.04 1.41 1.45 2gwfB1 SER 241 H -0.07 0.04 -0.29 -0.55 8.46 7.59 2gwfB1 SER 241 HA -0.04 0.12 0.38 -0.75 4.49 4.19 2gwfB1 SER 241 HB2 -0.02 0.05 0.05 -0.04 3.95 3.99 2gwfB1 SER 241 HB3 -0.03 -0.01 0.07 -0.04 3.93 3.92 2gwfB1 ILE 242 H -0.12 0.32 -0.34 -0.55 8.25 7.57 2gwfB1 ILE 242 HA -0.04 0.25 1.04 -0.75 4.18 4.68 2gwfB1 ILE 242 HB -0.03 -0.00 0.00 -0.04 1.89 1.83 2gwfB1 ILE 242 HG12 -0.12 -0.11 -0.04 -0.04 1.49 1.18 2gwfB1 ILE 242 HG13 -0.26 0.17 -0.09 -0.04 1.21 0.99 2gwfB1 ILE 242 HG23 -0.00 -0.01 -0.14 -0.04 0.93 0.74 2gwfB1 ILE 242 HD13 -0.07 0.01 -0.07 -0.04 0.88 0.70 2gwfB1 VAL 243 H -0.14 0.35 -0.04 -0.55 8.24 7.85 2gwfB1 VAL 243 HA -0.15 0.06 0.14 -0.75 4.13 3.43 2gwfB1 VAL 243 HB -0.23 0.17 -0.14 -0.04 2.12 1.88 2gwfB1 VAL 243 HG13 -0.09 0.02 -0.05 -0.04 0.97 0.80 2gwfB1 VAL 243 HG23 -0.10 -0.00 -0.10 -0.04 0.95 0.70 2gwfB1 ASN 244 H -0.06 0.19 -0.24 -0.55 8.53 7.88 2gwfB1 ASN 244 HA -0.03 0.09 0.38 -0.75 4.76 4.45 2gwfB1 ASN 244 HB2 -0.03 0.04 -0.01 -0.04 2.88 2.84 2gwfB1 ASN 244 HB3 -0.02 0.02 -0.01 -0.04 2.79 2.74 2gwfB1 ASN 244 HD21 -0.03 0.02 -0.05 -0.04 7.03 6.93 2gwfB1 ASN 244 HD22 -0.03 0.01 -0.04 -0.04 7.74 7.64 2gwfB1 GLU 245 H -0.02 0.15 -0.30 -0.55 8.60 7.88 2gwfB1 GLU 245 HA 0.00 0.07 0.50 -0.75 4.29 4.12 2gwfB1 GLU 245 HB2 0.00 0.08 0.14 -0.04 2.09 2.27 2gwfB1 GLU 245 HB3 0.02 0.08 0.06 -0.04 1.99 2.10 2gwfB1 GLU 245 HG2 0.00 0.03 0.05 -0.04 2.34 2.39 2gwfB1 GLU 245 HG3 -0.00 -0.00 0.01 -0.04 2.34 2.31 2gwfB1 LEU 246 H 0.00 0.48 -0.14 -0.55 8.37 8.18 2gwfB1 LEU 246 HA 0.07 0.14 0.27 -0.75 4.35 4.08 2gwfB1 LEU 246 HB2 0.02 0.07 -0.02 -0.04 1.64 1.66 2gwfB1 LEU 246 HB3 0.09 0.00 -0.24 -0.04 1.64 1.45 2gwfB1 LEU 246 HG 0.05 0.02 -0.15 -0.04 1.64 1.51 2gwfB1 LEU 246 HD13 0.14 -0.02 -0.19 -0.04 0.93 0.82 2gwfB1 LEU 246 HD23 0.13 0.04 -0.36 -0.04 0.89 0.65 2gwfB1 ILE 247 H 0.01 0.35 -0.31 -0.55 8.25 7.76 2gwfB1 ILE 247 HA 0.04 0.07 0.38 -0.75 4.18 3.91 2gwfB1 ILE 247 HB 0.00 0.19 0.11 -0.04 1.89 2.14 2gwfB1 ILE 247 HG12 0.03 -0.00 -0.11 -0.04 1.49 1.37 2gwfB1 ILE 247 HG13 0.01 -0.05 -0.01 -0.04 1.21 1.12 2gwfB1 ILE 247 HG23 -0.01 -0.01 -0.15 -0.04 0.93 0.73 2gwfB1 ILE 247 HD13 0.03 -0.03 0.00 -0.04 0.88 0.84 2gwfB1 GLU 248 H 0.01 0.44 -0.18 -0.55 8.60 8.31 2gwfB1 GLU 248 HA -0.03 -0.03 0.52 -0.75 4.29 4.01 2gwfB1 GLU 248 HB2 0.00 0.09 0.24 -0.04 2.09 2.39 2gwfB1 GLU 248 HB3 -0.00 0.02 -0.03 -0.04 1.99 1.93 2gwfB1 GLU 248 HG2 -0.03 -0.06 0.06 -0.04 2.34 2.27 2gwfB1 GLU 248 HG3 -0.02 0.05 0.06 -0.04 2.34 2.39 2gwfB1 ASN 249 H 0.06 0.42 -0.40 -0.55 8.53 8.06 2gwfB1 ASN 249 HA 0.08 0.08 0.58 -0.75 4.76 4.74 2gwfB1 ASN 249 HB2 0.14 0.03 0.26 -0.04 2.88 3.28 2gwfB1 ASN 249 HB3 0.27 -0.09 0.28 -0.04 2.79 3.21 2gwfB1 ASN 249 HD21 0.07 -0.12 0.01 -0.04 7.03 6.94 2gwfB1 ASN 249 HD22 0.09 0.54 0.19 -0.04 7.74 8.51 2gwfB1 ALA 250 H 0.03 0.34 -0.72 -0.55 8.40 7.50 2gwfB1 ALA 250 HA 0.31 0.38 0.91 -0.75 4.34 5.18 2gwfB1 ALA 250 HB3 0.06 -0.00 0.06 -0.04 1.41 1.49 2gwfB1 HIS 251 H -0.28 0.25 -0.06 -0.55 8.41 7.78 2gwfB1 HIS 251 HA -0.68 0.27 0.90 -0.75 4.63 4.37 2gwfB1 HIS 251 HB2 -0.23 0.04 -0.06 -0.04 3.26 2.97 2gwfB1 HIS 251 HB3 -0.28 0.04 0.12 -0.04 3.20 3.03 2gwfB1 HIS 251 HD2 -0.15 0.17 -0.01 -0.04 6.97 6.94 2gwfB1 HIS 251 HE1 -0.14 -0.02 0.05 -0.04 7.75 7.60 2gwfB1 GLU 252 H -1.08 0.66 0.35 -0.55 8.60 7.98 2gwfB1 GLU 252 HA -0.88 0.07 0.36 -0.75 4.29 3.09 2gwfB1 GLU 252 HB2 0.01 0.25 0.17 -0.04 2.09 2.47 2gwfB1 GLU 252 HB3 -0.43 -0.01 0.17 -0.04 1.99 1.68 2gwfB1 GLU 252 HG2 -0.43 0.13 0.10 -0.04 2.34 2.10 2gwfB1 GLU 252 HG3 -0.06 -0.04 -0.05 -0.04 2.34 2.15 2gwfB1 ARG 253 H 0.27 0.06 -0.25 -0.55 8.46 7.99 2gwfB1 ARG 253 HA -0.01 0.07 0.51 -0.75 4.34 4.15 2gwfB1 ARG 253 HB2 -0.09 -0.02 0.12 -0.04 1.90 1.87 2gwfB1 ARG 253 HB3 -0.10 -0.06 0.10 -0.04 1.80 1.70 2gwfB1 ARG 253 HG2 -0.26 0.02 -0.07 -0.04 1.67 1.31 2gwfB1 ARG 253 HG3 -0.16 0.04 -0.22 -0.04 1.67 1.29 2gwfB1 ARG 253 HD2 -0.27 -0.03 -0.01 -0.04 3.22 2.87 2gwfB1 ARG 253 HD3 -0.66 -0.04 0.01 -0.04 3.22 2.49 2gwfB1 SER 254 H -0.17 0.48 -0.26 -0.55 8.46 7.96 2gwfB1 SER 254 HA 0.02 0.14 0.82 -0.75 4.49 4.72 2gwfB1 SER 254 HB2 -0.05 0.20 0.07 -0.04 3.95 4.12 2gwfB1 SER 254 HB3 0.03 -0.07 0.04 -0.04 3.93 3.88 2gwfB1 TRP 255 H 0.08 0.16 -0.11 -0.55 7.97 7.55 2gwfB1 TRP 255 HA 0.01 0.12 0.58 -0.75 4.62 4.58 2gwfB1 TRP 255 HB2 0.02 0.05 0.00 -0.04 3.23 3.26 2gwfB1 TRP 255 HB3 0.01 -0.01 -0.15 -0.04 3.23 3.04 2gwfB1 TRP 255 HD1 -0.00 0.01 -0.13 -0.04 7.22 7.05 2gwfB1 TRP 255 HE1 -0.03 0.44 -0.01 -0.04 10.20 10.56 2gwfB1 TRP 255 HE3 -0.01 0.24 -0.06 -0.04 7.59 7.72 2gwfB1 TRP 255 HZ2 -0.11 0.15 0.08 -0.04 7.44 7.51 2gwfB1 TRP 255 HZ3 -0.06 -0.09 -0.04 -0.04 7.13 6.91 2gwfB1 TRP 255 HH2 -0.16 -0.06 -0.08 -0.04 7.19 6.85 2gwfB1 PRO 256 HA 0.10 0.09 0.34 -0.51 4.44 4.46 2gwfB1 PRO 256 HB2 0.06 0.13 -0.50 -0.04 2.28 1.93 2gwfB1 PRO 256 HB3 0.06 0.11 -0.11 -0.04 2.02 2.04 2gwfB1 PRO 256 HG2 0.03 0.13 -0.69 -0.04 2.03 1.47 2gwfB1 PRO 256 HG3 0.07 -0.01 -0.23 -0.04 2.03 1.83 2gwfB1 PRO 256 HD2 0.03 0.11 -0.01 -0.04 3.68 3.77 2gwfB1 PRO 256 HD3 0.17 0.21 0.12 -0.04 3.65 4.11 2gwfB1 GLN 257 H 0.06 0.12 0.15 -0.55 8.47 8.24 2gwfB1 GLN 257 HA 0.07 0.07 0.35 -0.75 4.36 4.10 2gwfB1 GLN 257 HB2 0.03 -0.03 0.17 -0.04 2.15 2.27 2gwfB1 GLN 257 HB3 0.03 -0.00 0.02 -0.04 2.02 2.02 2gwfB1 GLN 257 HG2 0.04 0.01 0.06 -0.04 2.40 2.47 2gwfB1 GLN 257 HG3 0.04 0.03 0.09 -0.04 2.39 2.51 2gwfB1 GLN 257 HE21 0.01 -0.01 0.00 -0.04 6.97 6.94 2gwfB1 GLN 257 HE22 0.02 0.02 0.01 -0.04 7.69 7.70 2gwfB1 GLY 258 H 0.05 0.65 -0.05 -0.55 8.43 8.53 2gwfB1 GLY 258 HA2 0.04 -0.02 0.34 -0.51 4.01 3.86 2gwfB1 GLY 258 HA3 0.05 0.06 0.26 -0.51 4.01 3.87 2gwfB1 LEU 259 H 0.11 0.38 -0.65 -0.55 8.37 7.67 2gwfB1 LEU 259 HA 0.14 0.10 0.66 -0.75 4.35 4.49 2gwfB1 LEU 259 HB2 -0.04 0.06 -0.15 -0.04 1.64 1.47 2gwfB1 LEU 259 HB3 -0.15 -0.02 -0.06 -0.04 1.64 1.37 2gwfB1 LEU 259 HG -0.19 0.01 -0.23 -0.04 1.64 1.19 2gwfB1 LEU 259 HD13 -0.73 0.01 -0.10 -0.04 0.93 0.08 2gwfB1 LEU 259 HD23 -0.74 -0.02 -0.02 -0.04 0.89 0.07 2gwfB1 ALA 260 H 0.15 0.24 -0.04 -0.55 8.40 8.20 2gwfB1 ALA 260 HA 0.30 0.15 0.08 -0.75 4.34 4.12 2gwfB1 ALA 260 HB3 0.12 0.02 -0.02 -0.04 1.41 1.49 2gwfB1 THR 261 H 0.13 0.07 -0.06 -0.55 8.28 7.88 2gwfB1 THR 261 HA 0.09 0.29 0.99 -0.75 4.39 5.01 2gwfB1 THR 261 HB 0.06 -0.07 0.13 -0.04 4.32 4.40 2gwfB1 THR 261 HG23 0.06 0.05 -0.09 -0.04 1.22 1.20 2gwfB1 LEU 262 H 0.08 0.20 0.14 -0.55 8.37 8.24 2gwfB1 LEU 262 HA 0.12 0.16 0.49 -0.75 4.35 4.36 2gwfB1 LEU 262 HB2 0.06 0.07 0.14 -0.04 1.64 1.87 2gwfB1 LEU 262 HB3 0.06 -0.05 0.15 -0.04 1.64 1.75 2gwfB1 LEU 262 HG 0.06 -0.02 -0.23 -0.04 1.64 1.42 2gwfB1 LEU 262 HD13 0.09 0.01 0.04 -0.04 0.93 1.03 2gwfB1 LEU 262 HD23 0.04 0.01 0.00 -0.04 0.89 0.90 2gwfB1 GLU 263 H 0.06 0.09 -0.10 -0.55 8.60 8.11 2gwfB1 GLU 263 HA 0.05 0.10 0.35 -0.75 4.29 4.03 2gwfB1 GLU 263 HB2 0.04 0.02 0.09 -0.04 2.09 2.19 2gwfB1 GLU 263 HB3 0.04 -0.04 0.05 -0.04 1.99 2.01 2gwfB1 GLU 263 HG2 0.03 0.03 -0.20 -0.04 2.34 2.15 2gwfB1 GLU 263 HG3 0.03 0.02 0.01 -0.04 2.34 2.36 2gwfB1 THR 264 H 0.07 0.02 -0.25 -0.55 8.28 7.56 2gwfB1 THR 264 HA 0.04 0.04 0.40 -0.75 4.39 4.11 2gwfB1 THR 264 HB 0.10 0.02 -0.04 -0.04 4.32 4.37 2gwfB1 THR 264 HG23 0.07 0.12 -0.13 -0.04 1.22 1.24 2gwfB1 ARG 265 H 0.13 0.46 -0.30 -0.55 8.46 8.19 2gwfB1 ARG 265 HA 0.27 0.10 0.39 -0.75 4.34 4.35 2gwfB1 ARG 265 HB2 0.17 0.02 0.12 -0.04 1.90 2.18 2gwfB1 ARG 265 HB3 0.27 -0.04 -0.02 -0.04 1.80 1.97 2gwfB1 ARG 265 HG2 0.21 -0.02 0.00 -0.04 1.67 1.82 2gwfB1 ARG 265 HG3 0.20 0.16 -0.15 -0.04 1.67 1.84 2gwfB1 ARG 265 HD2 0.13 -0.06 -0.04 -0.04 3.22 3.21 2gwfB1 ARG 265 HD3 0.27 0.21 -0.03 -0.04 3.22 3.63 2gwfB1 GLN 266 H 0.08 0.58 -0.05 -0.55 8.47 8.54 2gwfB1 GLN 266 HA 0.05 0.02 0.52 -0.75 4.36 4.20 2gwfB1 GLN 266 HB2 0.04 0.11 0.14 -0.04 2.15 2.40 2gwfB1 GLN 266 HB3 0.03 -0.05 0.01 -0.04 2.02 1.98 2gwfB1 GLN 266 HG2 0.07 -0.03 0.03 -0.04 2.40 2.43 2gwfB1 GLN 266 HG3 0.08 0.16 0.06 -0.04 2.39 2.65 2gwfB1 GLN 266 HE21 0.04 -0.03 -0.02 -0.04 6.97 6.92 2gwfB1 GLN 266 HE22 0.06 0.01 -0.01 -0.04 7.69 7.71 2gwfB1 MET 267 H 0.01 0.42 -0.22 -0.55 8.47 8.13 2gwfB1 MET 267 HA -0.02 0.03 0.49 -0.75 4.52 4.26 2gwfB1 MET 267 HB2 0.00 0.11 0.17 -0.04 2.15 2.39 2gwfB1 MET 267 HB3 -0.00 -0.05 -0.00 -0.04 2.03 1.94 2gwfB1 MET 267 HG2 0.00 -0.04 0.02 -0.04 2.63 2.57 2gwfB1 MET 267 HG3 0.01 0.07 0.03 -0.04 2.56 2.63 2gwfB1 MET 267 HE3 0.01 -0.01 -0.03 -0.04 2.10 2.02 2gwfB1 ASN 268 H -0.10 0.53 -0.07 -0.55 8.53 8.34 2gwfB1 ASN 268 HA -0.01 0.05 0.49 -0.75 4.76 4.54 2gwfB1 ASN 268 HB2 -0.16 0.23 0.14 -0.04 2.88 3.04 2gwfB1 ASN 268 HB3 -0.51 -0.08 0.09 -0.04 2.79 2.25 2gwfB1 ASN 268 HD21 -0.05 -0.14 0.03 -0.04 7.03 6.83 2gwfB1 ASN 268 HD22 0.04 0.40 0.13 -0.04 7.74 8.28 2gwfB1 ARG 269 H -0.28 0.29 -0.47 -0.55 8.46 7.45 2gwfB1 ARG 269 HA -0.75 0.04 0.29 -0.75 4.34 3.16 2gwfB1 ARG 269 HB2 -0.08 0.18 0.13 -0.04 1.90 2.10 2gwfB1 ARG 269 HB3 -0.15 0.00 0.06 -0.04 1.80 1.68 2gwfB1 ARG 269 HG2 -0.11 -0.01 -0.20 -0.04 1.67 1.30 2gwfB1 ARG 269 HG3 -0.10 -0.04 0.00 -0.04 1.67 1.48 2gwfB1 ARG 269 HD2 0.06 0.04 -0.01 -0.04 3.22 3.27 2gwfB1 ARG 269 HD3 0.22 -0.12 -0.04 -0.04 3.22 3.23 2gwfB1 ARG 270 H -0.34 0.20 -0.22 -0.55 8.46 7.54 2gwfB1 ARG 270 HA -0.27 0.04 0.38 -0.75 4.34 3.73 2gwfB1 ARG 270 HB2 -0.53 0.04 0.04 -0.04 1.90 1.41 2gwfB1 ARG 270 HB3 -0.39 0.01 0.03 -0.04 1.80 1.40 2gwfB1 ARG 270 HG2 -0.16 -0.00 0.04 -0.04 1.67 1.50 2gwfB1 ARG 270 HG3 -0.19 -0.01 0.04 -0.04 1.67 1.47 2gwfB1 ARG 270 HD2 -0.23 0.04 0.02 -0.04 3.22 3.01 2gwfB1 ARG 270 HD3 -0.19 -0.01 0.01 -0.04 3.22 2.99 2gwfB1 TYR 271 H -0.43 0.51 -0.19 -0.55 8.29 7.63 2gwfB1 TYR 271 HA -0.20 0.08 0.64 -0.75 4.56 4.33 2gwfB1 TYR 271 HB2 -0.37 0.16 0.11 -0.04 3.06 2.92 2gwfB1 TYR 271 HB3 -0.22 -0.05 0.09 -0.04 2.98 2.75 2gwfB1 TYR 271 HD2 -0.19 0.04 0.06 -0.04 7.15 7.02 2gwfB1 TYR 271 HE2 -0.10 0.01 -0.01 -0.04 6.85 6.72 2gwfB1 TYR 272 H -0.58 0.46 -0.21 -0.55 8.29 7.40 2gwfB1 TYR 272 HA -0.55 0.03 0.31 -0.75 4.56 3.61 2gwfB1 TYR 272 HB2 -1.78 0.14 0.10 -0.04 3.06 1.48 2gwfB1 TYR 272 HB3 -1.66 -0.04 0.03 -0.04 2.98 1.27 2gwfB1 TYR 272 HD2 -0.55 -0.05 -0.08 -0.04 7.15 6.43 2gwfB1 TYR 272 HE2 -0.07 0.02 -0.04 -0.04 6.85 6.72 2gwfB1 GLU 273 H -0.18 0.23 -0.31 -0.55 8.60 7.80 2gwfB1 GLU 273 HA 0.35 0.04 0.44 -0.75 4.29 4.37 2gwfB1 GLU 273 HB2 0.03 -0.01 0.10 -0.04 2.09 2.18 2gwfB1 GLU 273 HB3 0.01 0.06 -0.01 -0.04 1.99 2.00 2gwfB1 GLU 273 HG2 0.12 0.03 0.06 -0.04 2.34 2.51 2gwfB1 GLU 273 HG3 0.17 -0.03 0.07 -0.04 2.34 2.51 2gwfB1 ASN 274 H -0.02 0.35 -0.46 -0.55 8.53 7.85 2gwfB1 ASN 274 HA 0.10 0.10 0.50 -0.75 4.76 4.71 2gwfB1 ASN 274 HB2 -0.00 0.14 0.05 -0.04 2.88 3.03 2gwfB1 ASN 274 HB3 0.15 -0.07 0.04 -0.04 2.79 2.87 2gwfB1 ASN 274 HD21 0.02 -0.04 -0.05 -0.04 7.03 6.91 2gwfB1 ASN 274 HD22 0.04 0.04 -0.03 -0.04 7.74 7.75 2gwfB1 TYR 275 H 0.12 0.33 -0.26 -0.55 8.29 7.93 2gwfB1 TYR 275 HA 0.10 -0.06 0.40 -0.75 4.56 4.25 2gwfB1 TYR 275 HB2 0.24 0.19 0.06 -0.04 3.06 3.51 2gwfB1 TYR 275 HB3 0.13 -0.03 -0.23 -0.04 2.98 2.81 2gwfB1 TYR 275 HD2 0.02 0.03 -0.00 -0.04 7.15 7.16 2gwfB1 TYR 275 HE2 -0.36 -0.01 -0.13 -0.04 6.85 6.31 2gwfB1 VAL 276 H 0.30 0.10 0.11 -0.55 8.24 8.20 2gwfB1 VAL 276 HA 0.13 0.15 0.83 -0.75 4.13 4.49 2gwfB1 VAL 276 HB 0.17 -0.03 0.14 -0.04 2.12 2.35 2gwfB1 VAL 276 HG13 0.05 -0.02 -0.05 -0.04 0.97 0.91 2gwfB1 VAL 276 HG23 0.13 0.02 0.07 -0.04 0.95 1.13 2gwfB1 ALA 277 H 0.08 0.28 0.13 -0.55 8.40 8.34 2gwfB1 ALA 277 HA 0.01 0.25 0.97 -0.75 4.34 4.82 2gwfB1 ALA 277 HB3 0.04 0.02 -0.13 -0.04 1.41 1.29 2gwfB1 LYS 278 H -0.03 0.61 0.36 -0.55 8.42 8.80 2gwfB1 LYS 278 HA -0.06 0.21 1.00 -0.75 4.32 4.71 2gwfB1 LYS 278 HB2 -0.15 -0.09 0.06 -0.04 1.87 1.65 2gwfB1 LYS 278 HB3 -0.18 0.09 -0.05 -0.04 1.79 1.60 2gwfB1 LYS 278 HG2 -0.07 -0.11 -0.28 -0.04 1.46 0.95 2gwfB1 LYS 278 HG3 -0.18 0.03 -0.07 -0.04 1.46 1.20 2gwfB1 LYS 278 HD2 -0.13 0.03 -0.64 -0.04 1.69 0.92 2gwfB1 LYS 278 HD3 -0.07 -0.07 -0.29 -0.04 1.68 1.21 2gwfB1 LYS 278 HE2 -0.12 0.17 -0.08 -0.04 2.99 2.91 2gwfB1 LYS 278 HE3 -0.08 0.14 -0.08 -0.04 2.99 2.94 2gwfB1 ARG 279 H -0.07 0.76 0.23 -0.55 8.46 8.83 2gwfB1 ARG 279 HA -0.03 0.11 0.62 -0.75 4.34 4.29 2gwfB1 ARG 279 HB2 -0.05 0.02 -0.05 -0.04 1.90 1.79 2gwfB1 ARG 279 HB3 -0.05 -0.06 0.10 -0.04 1.80 1.76 2gwfB1 ARG 279 HG2 -0.03 -0.11 -0.13 -0.04 1.67 1.37 2gwfB1 ARG 279 HG3 -0.01 0.12 -0.37 -0.04 1.67 1.37 2gwfB1 ARG 279 HD2 -0.03 0.05 -0.01 -0.04 3.22 3.19 2gwfB1 ARG 279 HD3 -0.04 -0.04 -0.20 -0.04 3.22 2.90 2gwfB1 ILE 280 H 0.02 0.44 0.19 -0.55 8.25 8.34 2gwfB1 ILE 280 HA 0.05 0.14 0.64 -0.75 4.18 4.26 2gwfB1 ILE 280 HB 0.05 -0.03 -0.05 -0.04 1.89 1.82 2gwfB1 ILE 280 HG12 0.14 0.02 -0.17 -0.04 1.49 1.44 2gwfB1 ILE 280 HG13 0.06 -0.04 -0.29 -0.04 1.21 0.90 2gwfB1 ILE 280 HG23 0.08 0.01 -0.25 -0.04 0.93 0.74 2gwfB1 ILE 280 HD13 0.09 -0.01 -0.29 -0.04 0.88 0.63 2gwfB1 PRO 281 HA 0.01 -0.05 0.24 -0.51 4.44 4.13 2gwfB1 PRO 281 HB2 0.04 0.01 0.07 -0.04 2.28 2.37 2gwfB1 PRO 281 HB3 0.02 0.01 0.06 -0.04 2.02 2.07 2gwfB1 PRO 281 HG2 0.07 0.07 0.09 -0.04 2.03 2.22 2gwfB1 PRO 281 HG3 0.01 0.07 0.10 -0.04 2.03 2.16 2gwfB1 PRO 281 HD2 0.10 0.09 0.07 -0.04 3.68 3.90 2gwfB1 PRO 281 HD3 0.03 0.28 0.29 -0.04 3.65 4.21 2gwfB1 GLY 282 H 0.01 0.11 0.16 -0.55 8.43 8.16 2gwfB1 GLY 282 HA2 0.01 -0.03 0.32 -0.51 4.01 3.80 2gwfB1 GLY 282 HA3 0.02 0.06 0.35 -0.51 4.01 3.93 2gwfB1 LYS 283 H 0.02 0.43 -0.06 -0.55 8.42 8.25 2gwfB1 LYS 283 HA 0.02 0.14 0.91 -0.75 4.32 4.64 2gwfB1 LYS 283 HB2 0.04 0.12 -0.14 -0.04 1.87 1.84 2gwfB1 LYS 283 HB3 0.04 -0.09 -0.07 -0.04 1.79 1.62 2gwfB1 LYS 283 HG2 0.03 0.13 -0.45 -0.04 1.46 1.12 2gwfB1 LYS 283 HG3 0.04 -0.04 -0.18 -0.04 1.46 1.24 2gwfB1 LYS 283 HD2 0.02 -0.08 -0.09 -0.04 1.69 1.50 2gwfB1 LYS 283 HD3 0.02 0.04 0.02 -0.04 1.68 1.73 2gwfB1 LYS 283 HE2 0.02 0.02 -0.11 -0.04 2.99 2.88 2gwfB1 LYS 283 HE3 0.02 -0.09 -0.06 -0.04 2.99 2.81 2gwfB1 GLN 284 H 0.03 0.17 0.07 -0.55 8.47 8.19 2gwfB1 GLN 284 HA 0.03 0.14 0.72 -0.75 4.36 4.49 2gwfB1 GLN 284 HB2 0.04 0.09 0.16 -0.04 2.15 2.40 2gwfB1 GLN 284 HB3 0.07 -0.07 -0.05 -0.04 2.02 1.92 2gwfB1 GLN 284 HG2 0.02 -0.00 -0.08 -0.04 2.40 2.30 2gwfB1 GLN 284 HG3 0.04 0.10 -0.04 -0.04 2.39 2.44 2gwfB1 GLN 284 HE21 -0.01 0.19 0.02 -0.04 6.97 7.13 2gwfB1 GLN 284 HE22 0.01 0.01 -0.13 -0.04 7.69 7.54 2gwfB1 ALA 285 H 0.05 0.56 -0.21 -0.55 8.40 8.26 2gwfB1 ALA 285 HA 0.18 0.20 0.91 -0.75 4.34 4.87 2gwfB1 ALA 285 HB3 0.07 0.01 -0.15 -0.04 1.41 1.29 2gwfB1 VAL 286 H 0.12 0.74 0.36 -0.55 8.24 8.92 2gwfB1 VAL 286 HA 0.03 0.20 0.98 -0.75 4.13 4.58 2gwfB1 VAL 286 HB -0.00 0.10 -0.01 -0.04 2.12 2.17 2gwfB1 VAL 286 HG13 -0.05 -0.03 -0.35 -0.04 0.97 0.50 2gwfB1 VAL 286 HG23 0.09 -0.01 -0.18 -0.04 0.95 0.81 2gwfB1 VAL 287 H 0.01 0.58 0.26 -0.55 8.24 8.54 2gwfB1 VAL 287 HA 0.05 0.33 1.05 -0.75 4.13 4.80 2gwfB1 VAL 287 HB 0.12 -0.02 -0.05 -0.04 2.12 2.13 2gwfB1 VAL 287 HG13 0.21 -0.00 -0.16 -0.04 0.97 0.98 2gwfB1 VAL 287 HG23 -0.06 0.00 -0.06 -0.04 0.95 0.79 2gwfB1 VAL 288 H -0.02 0.80 0.24 -0.55 8.24 8.71 2gwfB1 VAL 288 HA -0.03 0.24 0.92 -0.75 4.13 4.50 2gwfB1 VAL 288 HB -0.27 -0.02 0.08 -0.04 2.12 1.88 2gwfB1 VAL 288 HG13 -0.24 0.01 -0.15 -0.04 0.97 0.55 2gwfB1 VAL 288 HG23 -0.32 0.01 -0.27 -0.04 0.95 0.32 2gwfB1 MET 289 H 0.03 0.27 0.10 -0.55 8.47 8.31 2gwfB1 MET 289 HA 0.07 0.19 0.79 -0.75 4.52 4.82 2gwfB1 MET 289 HB2 0.05 -0.00 0.11 -0.04 2.15 2.26 2gwfB1 MET 289 HB3 0.09 -0.07 0.08 -0.04 2.03 2.08 2gwfB1 MET 289 HG2 0.05 0.01 -0.13 -0.04 2.63 2.52 2gwfB1 MET 289 HG3 0.07 0.03 -0.03 -0.04 2.56 2.59 2gwfB1 MET 289 HE3 0.24 0.00 -0.02 -0.04 2.10 2.29 2gwfB1 ALA 290 H 0.06 0.51 0.11 -0.55 8.40 8.53 2gwfB1 ALA 290 HA 0.04 0.14 0.22 -0.75 4.34 3.99 2gwfB1 ALA 290 HB3 0.04 0.03 -0.24 -0.04 1.41 1.20 2gwfB1 CYS 291 H 0.06 0.11 -0.22 -0.55 8.50 7.90 2gwfB1 CYS 291 HA 0.05 0.10 0.38 -0.75 4.58 4.35 2gwfB1 CYS 291 HB2 0.05 0.04 0.03 -0.04 2.97 3.05 2gwfB1 CYS 291 HB3 0.05 -0.03 0.05 -0.04 2.97 3.01 2gwfB1 GLU 292 H 0.06 0.22 -0.35 -0.55 8.60 7.99 2gwfB1 GLU 292 HA 0.07 0.14 0.72 -0.75 4.29 4.46 2gwfB1 GLU 292 HB2 0.07 0.14 0.07 -0.04 2.09 2.33 2gwfB1 GLU 292 HB3 0.08 0.00 0.12 -0.04 1.99 2.15 2gwfB1 GLU 292 HG2 0.03 0.03 -0.04 -0.04 2.34 2.31 2gwfB1 GLU 292 HG3 0.04 -0.15 -0.08 -0.04 2.34 2.11 2gwfB1 ASN 293 H 0.08 0.31 -0.43 -0.55 8.53 7.94 2gwfB1 ASN 293 HA 0.12 0.15 0.90 -0.75 4.76 5.18 2gwfB1 ASN 293 HB2 0.06 0.11 -0.06 -0.04 2.88 2.96 2gwfB1 ASN 293 HB3 -0.01 -0.05 0.10 -0.04 2.79 2.79 2gwfB1 ASN 293 HD21 0.12 0.58 0.14 -0.04 7.03 7.83 2gwfB1 ASN 293 HD22 0.08 0.32 -0.04 -0.04 7.74 8.06 2gwfB1 GLN 294 H 0.12 0.18 -0.16 -0.55 8.47 8.07 2gwfB1 GLN 294 HA 0.02 0.14 0.43 -0.75 4.36 4.20 2gwfB1 GLN 294 HB2 0.08 -0.02 -0.05 -0.04 2.15 2.12 2gwfB1 GLN 294 HB3 0.04 -0.03 0.07 -0.04 2.02 2.06 2gwfB1 GLN 294 HG2 0.05 -0.05 0.01 -0.04 2.40 2.37 2gwfB1 GLN 294 HG3 0.06 0.11 0.01 -0.04 2.39 2.53 2gwfB1 GLN 294 HE21 0.05 -0.00 0.02 -0.04 6.97 6.99 2gwfB1 GLN 294 HE22 0.04 -0.07 0.01 -0.04 7.69 7.64 2gwfB1 HIS 295 H 0.28 0.05 -0.24 -0.55 8.41 7.96 2gwfB1 HIS 295 HA 0.00 0.04 0.42 -0.75 4.63 4.34 2gwfB1 HIS 295 HB2 -0.00 -0.01 0.02 -0.04 3.26 3.24 2gwfB1 HIS 295 HB3 0.01 -0.03 0.05 -0.04 3.20 3.19 2gwfB1 HIS 295 HD2 -0.01 -0.05 -0.15 -0.04 6.97 6.72 2gwfB1 HIS 295 HE1 0.06 0.11 0.17 -0.04 7.75 8.05 2gwfB1 MET 296 H -0.56 0.15 -0.39 -0.55 8.47 7.11 2gwfB1 MET 296 HA -0.19 0.02 0.65 -0.75 4.52 4.25 2gwfB1 MET 296 HB2 -0.14 0.17 -0.04 -0.04 2.15 2.10 2gwfB1 MET 296 HB3 -0.20 -0.09 -0.02 -0.04 2.03 1.68 2gwfB1 MET 296 HG2 -0.93 -0.08 -0.07 -0.04 2.63 1.50 2gwfB1 MET 296 HG3 -0.19 -0.01 -0.09 -0.04 2.56 2.23 2gwfB1 MET 296 HE3 -0.74 -0.01 -0.11 -0.04 2.10 1.20 2gwfB1 GLY 297 H -0.09 0.03 0.07 -0.55 8.43 7.90 2gwfB1 GLY 297 HA2 -0.03 0.20 0.32 -0.51 4.01 3.98 2gwfB1 GLY 297 HA3 -0.04 -0.07 0.34 -0.51 4.01 3.72 2gwfB1 ASP 298 H -0.01 0.15 0.18 -0.55 8.40 8.17 2gwfB1 ASP 298 HA 0.01 0.46 0.71 -0.75 4.63 5.06 2gwfB1 ASP 298 HB2 0.01 -0.00 0.09 -0.04 2.71 2.77 2gwfB1 ASP 298 HB3 0.01 0.06 0.17 -0.04 2.70 2.90 2gwfB1 ASP 299 H -0.01 0.04 -0.26 -0.55 8.40 7.62 2gwfB1 ASP 299 HA 0.02 0.16 0.73 -0.75 4.63 4.79 2gwfB1 ASP 299 HB2 0.01 -0.10 0.13 -0.04 2.71 2.71 2gwfB1 ASP 299 HB3 0.00 0.05 0.04 -0.04 2.70 2.75 2gwfB1 MET 300 H 0.01 0.34 -0.52 -0.55 8.47 7.74 2gwfB1 MET 300 HA 0.06 0.13 0.74 -0.75 4.52 4.69 2gwfB1 MET 300 HB2 -0.03 0.12 -0.07 -0.04 2.15 2.13 2gwfB1 MET 300 HB3 -0.01 0.06 -0.07 -0.04 2.03 1.97 2gwfB1 MET 300 HG2 -0.06 -0.18 -0.24 -0.04 2.63 2.10 2gwfB1 MET 300 HG3 -0.14 0.00 -0.04 -0.04 2.56 2.35 2gwfB1 MET 300 HE3 -0.02 0.01 -0.10 -0.04 2.10 1.95 2gwfB1 VAL 301 H 0.03 0.33 -0.04 -0.55 8.24 8.02 2gwfB1 VAL 301 HA 0.03 0.09 0.42 -0.75 4.13 3.91 2gwfB1 VAL 301 HB 0.12 0.06 -0.25 -0.04 2.12 2.01 2gwfB1 VAL 301 HG13 0.03 -0.01 -0.18 -0.04 0.97 0.78 2gwfB1 VAL 301 HG23 0.02 -0.00 -0.24 -0.04 0.95 0.69 2gwfB1 GLN 302 H 0.04 0.24 0.05 -0.55 8.47 8.25 2gwfB1 GLN 302 HA 0.03 0.14 0.86 -0.75 4.36 4.64 2gwfB1 GLN 302 HB2 0.05 0.11 -0.02 -0.04 2.15 2.25 2gwfB1 GLN 302 HB3 0.04 -0.05 0.14 -0.04 2.02 2.11 2gwfB1 GLN 302 HG2 0.05 0.03 -0.37 -0.04 2.40 2.07 2gwfB1 GLN 302 HG3 0.07 0.06 -0.08 -0.04 2.39 2.40 2gwfB1 GLN 302 HE21 0.03 -0.10 -0.00 -0.04 6.97 6.86 2gwfB1 GLN 302 HE22 0.04 0.42 0.06 -0.04 7.69 8.17 2gwfB1 GLU 303 H 0.03 0.11 0.11 -0.55 8.60 8.31 2gwfB1 GLU 303 HA 0.04 -0.03 0.46 -0.75 4.29 4.01 2gwfB1 GLU 303 HB2 0.03 0.00 0.15 -0.04 2.09 2.23 2gwfB1 GLU 303 HB3 0.03 0.04 -0.03 -0.04 1.99 1.99 2gwfB1 GLU 303 HG2 0.03 0.00 0.02 -0.04 2.34 2.35 2gwfB1 GLU 303 HG3 0.04 -0.04 0.06 -0.04 2.34 2.36 2gwfB1 PRO 304 HA 0.05 -0.04 0.41 -0.51 4.44 4.34 2gwfB1 PRO 304 HB2 0.06 -0.01 0.02 -0.04 2.28 2.32 2gwfB1 PRO 304 HB3 0.04 -0.01 0.09 -0.04 2.02 2.10 2gwfB1 PRO 304 HG2 0.04 0.08 -0.03 -0.04 2.03 2.08 2gwfB1 PRO 304 HG3 0.02 -0.00 0.10 -0.04 2.03 2.10 2gwfB1 PRO 304 HD2 0.04 0.24 0.22 -0.04 3.68 4.14 2gwfB1 PRO 304 HD3 0.03 0.10 0.27 -0.04 3.65 4.00 2gwfB1 GLY 305 H 0.06 0.42 0.05 -0.55 8.43 8.41 2gwfB1 GLY 305 HA2 0.04 0.05 0.47 -0.51 4.01 4.06 2gwfB1 GLY 305 HA3 0.07 0.01 0.69 -0.51 4.01 4.26 2gwfB1 LEU 306 H 0.02 0.50 0.35 -0.55 8.37 8.69 2gwfB1 LEU 306 HA 0.13 0.19 0.75 -0.75 4.35 4.67 2gwfB1 LEU 306 HB2 0.14 0.24 0.19 -0.04 1.64 2.17 2gwfB1 LEU 306 HB3 0.10 0.01 -0.01 -0.04 1.64 1.71 2gwfB1 LEU 306 HG -0.15 -0.04 0.06 -0.04 1.64 1.47 2gwfB1 LEU 306 HD13 -0.51 -0.01 -0.26 -0.04 0.93 0.12 2gwfB1 LEU 306 HD23 -0.16 0.00 -0.02 -0.04 0.89 0.67 2gwfB1 VAL 307 H 0.27 0.80 0.24 -0.55 8.24 9.00 2gwfB1 VAL 307 HA 0.08 0.25 1.08 -0.75 4.13 4.78 2gwfB1 VAL 307 HB 0.15 0.03 -0.00 -0.04 2.12 2.26 2gwfB1 VAL 307 HG13 0.10 -0.01 -0.20 -0.04 0.97 0.81 2gwfB1 VAL 307 HG23 0.12 -0.03 -0.31 -0.04 0.95 0.68 2gwfB1 MET 308 H 0.05 0.54 0.27 -0.55 8.47 8.78 2gwfB1 MET 308 HA 0.16 0.21 0.85 -0.75 4.52 4.98 2gwfB1 MET 308 HB2 0.03 -0.05 0.03 -0.04 2.15 2.12 2gwfB1 MET 308 HB3 -0.37 -0.00 -0.05 -0.04 2.03 1.56 2gwfB1 MET 308 HG2 -0.74 0.07 -0.04 -0.04 2.63 1.89 2gwfB1 MET 308 HG3 -0.41 -0.01 -0.35 -0.04 2.56 1.74 2gwfB1 MET 308 HE3 -0.25 -0.01 -0.15 -0.04 2.10 1.65 2gwfB1 ILE 309 H -0.08 0.32 0.21 -0.55 8.25 8.15 2gwfB1 ILE 309 HA 0.01 0.14 0.98 -0.75 4.18 4.55 2gwfB1 ILE 309 HB -0.06 0.09 0.17 -0.04 1.89 2.05 2gwfB1 ILE 309 HG12 0.03 -0.02 -0.08 -0.04 1.49 1.37 2gwfB1 ILE 309 HG13 0.04 -0.04 -0.25 -0.04 1.21 0.92 2gwfB1 ILE 309 HG23 -0.01 -0.01 -0.04 -0.04 0.93 0.83 2gwfB1 ILE 309 HD13 0.00 0.02 -0.05 -0.04 0.88 0.81 2gwfB1 PHE 310 H 0.12 0.89 0.40 -0.55 8.34 9.20 2gwfB1 PHE 310 HA -0.04 0.18 0.87 -0.75 4.62 4.87 2gwfB1 PHE 310 HB2 -0.08 0.01 -0.14 -0.04 3.15 2.89 2gwfB1 PHE 310 HB3 -0.09 -0.02 -0.03 -0.04 3.06 2.88 2gwfB1 PHE 310 HD2 -0.08 0.02 -0.34 -0.04 7.28 6.83 2gwfB1 PHE 310 HE2 -0.08 0.02 -0.14 -0.04 7.38 7.15 2gwfB1 PHE 310 HZ -0.22 0.03 -0.15 -0.04 7.32 6.94 2gwfB1 ALA 311 H -0.05 0.54 0.26 -0.55 8.40 8.61 2gwfB1 ALA 311 HA -0.10 0.07 0.64 -0.75 4.34 4.20 2gwfB1 ALA 311 HB3 -0.47 -0.01 0.14 -0.04 1.41 1.02 2gwfB1 HIS 312 H -0.08 0.24 0.04 -0.55 8.41 8.06 2gwfB1 HIS 312 HA 0.00 0.13 0.56 -0.75 4.63 4.57 2gwfB1 HIS 312 HB2 -0.01 -0.03 0.05 -0.04 3.26 3.22 2gwfB1 HIS 312 HB3 0.01 0.15 -0.04 -0.04 3.20 3.28 2gwfB1 HIS 312 HD2 0.01 -0.02 -0.15 -0.04 6.97 6.77 2gwfB1 HIS 312 HE1 0.03 0.02 -0.05 -0.04 7.75 7.71 2gwfB1 GLY 313 H 0.05 0.21 0.10 -0.55 8.43 8.25 2gwfB1 GLY 313 HA2 -0.06 0.08 0.24 -0.51 4.01 3.76 2gwfB1 GLY 313 HA3 -0.06 0.02 0.22 -0.51 4.01 3.68 2gwfB1 VAL 314 H -0.08 0.06 -0.23 -0.55 8.24 7.44 2gwfB1 VAL 314 HA -0.27 0.23 0.90 -0.75 4.13 4.24 2gwfB1 VAL 314 HB -0.07 -0.03 0.05 -0.04 2.12 2.04 2gwfB1 VAL 314 HG13 -0.12 0.03 -0.22 -0.04 0.97 0.62 2gwfB1 VAL 314 HG23 -0.26 -0.01 -0.32 -0.04 0.95 0.32 2gwfB1 GLU 315 H -0.14 0.78 0.33 -0.55 8.60 9.03 2gwfB1 GLU 315 HA -0.06 0.11 0.80 -0.75 4.29 4.39 2gwfB1 GLU 315 HB2 -0.08 0.04 0.01 -0.04 2.09 2.02 2gwfB1 GLU 315 HB3 -0.05 0.10 0.12 -0.04 1.99 2.11 2gwfB1 GLU 315 HG2 -0.05 0.00 -0.07 -0.04 2.34 2.18 2gwfB1 GLU 315 HG3 -0.07 -0.10 -0.51 -0.04 2.34 1.62 2gwfB1 GLU 316 H -0.04 0.09 0.16 -0.55 8.60 8.26 2gwfB1 GLU 316 HA -0.04 0.31 0.95 -0.75 4.29 4.75 2gwfB1 GLU 316 HB2 -0.03 -0.10 0.14 -0.04 2.09 2.06 2gwfB1 GLU 316 HB3 -0.03 0.14 0.00 -0.04 1.99 2.07 2gwfB1 GLU 316 HG2 -0.04 0.25 0.08 -0.04 2.34 2.59 2gwfB1 GLU 316 HG3 -0.03 -0.08 -0.01 -0.04 2.34 2.18 2gwfB1 ILE 317 H -0.03 0.40 -0.02 -0.55 8.25 8.06 2gwfB1 ILE 317 HA -0.02 0.11 0.30 -0.75 4.18 3.82 2gwfB1 ILE 317 HB -0.02 0.03 0.04 -0.04 1.89 1.90 2gwfB1 ILE 317 HG12 -0.02 0.01 -0.40 -0.04 1.49 1.04 2gwfB1 ILE 317 HG13 -0.01 0.01 -0.10 -0.04 1.21 1.08 2gwfB1 ILE 317 HG23 -0.01 -0.00 0.01 -0.04 0.93 0.89 2gwfB1 ILE 317 HD13 -0.00 0.02 -0.13 -0.04 0.88 0.73