============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 23 0.840 -28.496 5.272 -8.495 -99.200 -91.000 TRP 24 1.040 -31.701 2.067 -8.034 -99.200 -91.000 TRP6 24 1.020 -29.671 0.925 -8.308 -99.200 -91.000 TRP 59 1.040 -45.821 1.117 13.640 -99.200 -91.000 TRP6 59 1.020 -44.426 2.704 12.590 -99.200 -91.000 TRP 67 1.040 -33.833 -4.474 -6.550 -99.200 -91.000 TRP6 67 1.020 -33.030 -2.804 -8.000 -99.200 -91.000 TYR 80 0.840 -36.859 -0.762 0.980 -99.200 -91.000 TRP 89 1.040 -48.721 -14.974 -4.871 -99.200 -91.000 TRP6 89 1.020 -47.192 -15.278 -3.090 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cbwH1 ALA 149 HA 0.00 -0.03 0.19 -0.75 4.34 3.75 1cbwH1 ALA 149 HB3 0.01 -0.02 0.05 -0.04 1.41 1.40 1cbwH1 ASN 150 H 0.00 0.20 0.11 -0.55 8.53 8.30 1cbwH1 ASN 150 HA 0.00 0.10 0.71 -0.75 4.76 4.82 1cbwH1 ASN 150 HB2 0.00 -0.00 0.01 -0.04 2.88 2.84 1cbwH1 ASN 150 HB3 0.00 0.01 0.05 -0.04 2.79 2.80 1cbwH1 ASN 150 HD21 0.00 -0.04 0.00 -0.04 7.03 6.95 1cbwH1 ASN 150 HD22 0.00 -0.03 -0.01 -0.04 7.74 7.66 1cbwH1 THR 151 H 0.00 0.06 0.07 -0.55 8.28 7.87 1cbwH1 THR 151 HA 0.00 0.08 0.41 -0.75 4.39 4.13 1cbwH1 THR 151 HB -0.00 0.12 0.10 -0.04 4.32 4.49 1cbwH1 THR 151 HG23 0.00 0.00 0.07 -0.04 1.22 1.25 1cbwH1 PRO 152 HA -0.00 0.06 0.56 -0.51 4.44 4.55 1cbwH1 PRO 152 HB2 -0.00 0.04 -0.02 -0.04 2.28 2.26 1cbwH1 PRO 152 HB3 -0.00 0.02 0.10 -0.04 2.02 2.09 1cbwH1 PRO 152 HG2 -0.00 0.03 -0.07 -0.04 2.03 1.94 1cbwH1 PRO 152 HG3 -0.00 0.01 0.01 -0.04 2.03 2.00 1cbwH1 PRO 152 HD2 -0.00 0.06 0.19 -0.04 3.68 3.89 1cbwH1 PRO 152 HD3 -0.00 0.14 0.12 -0.04 3.65 3.88 1cbwH1 ASP 153 H -0.00 0.05 0.13 -0.55 8.40 8.03 1cbwH1 ASP 153 HA -0.00 0.19 0.61 -0.75 4.63 4.67 1cbwH1 ASP 153 HB2 -0.00 -0.03 0.04 -0.04 2.71 2.67 1cbwH1 ASP 153 HB3 -0.00 0.00 0.05 -0.04 2.70 2.71 1cbwH1 ARG 154 H -0.01 -0.00 0.03 -0.55 8.46 7.93 1cbwH1 ARG 154 HA -0.01 0.09 0.65 -0.75 4.34 4.32 1cbwH1 ARG 154 HB2 -0.01 -0.00 0.08 -0.04 1.90 1.93 1cbwH1 ARG 154 HB3 -0.01 0.07 0.00 -0.04 1.80 1.82 1cbwH1 ARG 154 HG2 -0.01 0.02 -0.05 -0.04 1.67 1.59 1cbwH1 ARG 154 HG3 -0.00 -0.07 0.06 -0.04 1.67 1.62 1cbwH1 ARG 154 HD2 -0.01 0.00 0.01 -0.04 3.22 3.19 1cbwH1 ARG 154 HD3 -0.01 0.03 0.00 -0.04 3.22 3.21 1cbwH1 LEU 155 H -0.01 0.09 0.15 -0.55 8.37 8.05 1cbwH1 LEU 155 HA -0.02 0.03 0.29 -0.75 4.35 3.90 1cbwH1 LEU 155 HB2 -0.02 -0.00 0.15 -0.04 1.64 1.73 1cbwH1 LEU 155 HB3 -0.03 -0.05 0.05 -0.04 1.64 1.57 1cbwH1 LEU 155 HG -0.04 0.20 -0.11 -0.04 1.64 1.66 1cbwH1 LEU 155 HD13 -0.02 -0.01 0.06 -0.04 0.93 0.92 1cbwH1 LEU 155 HD23 -0.05 -0.02 -0.04 -0.04 0.89 0.74 1cbwH1 GLN 156 H -0.02 0.11 0.18 -0.55 8.47 8.20 1cbwH1 GLN 156 HA -0.02 0.19 0.88 -0.75 4.36 4.66 1cbwH1 GLN 156 HB2 -0.01 -0.04 -0.06 -0.04 2.15 2.00 1cbwH1 GLN 156 HB3 -0.01 -0.02 0.06 -0.04 2.02 2.01 1cbwH1 GLN 156 HG2 -0.01 0.06 -0.06 -0.04 2.40 2.35 1cbwH1 GLN 156 HG3 -0.01 -0.03 -0.02 -0.04 2.39 2.29 1cbwH1 GLN 156 HE21 -0.01 -0.12 -0.03 -0.04 6.97 6.77 1cbwH1 GLN 156 HE22 -0.01 0.42 -0.05 -0.04 7.69 8.01 1cbwH1 GLN 157 H -0.02 0.29 0.22 -0.55 8.47 8.41 1cbwH1 GLN 157 HA -0.04 0.16 0.82 -0.75 4.36 4.54 1cbwH1 GLN 157 HB2 -0.07 -0.02 -0.05 -0.04 2.15 1.98 1cbwH1 GLN 157 HB3 -0.07 0.06 -0.25 -0.04 2.02 1.72 1cbwH1 GLN 157 HG2 -0.03 -0.00 -0.01 -0.04 2.40 2.31 1cbwH1 GLN 157 HG3 -0.02 0.00 -0.22 -0.04 2.39 2.10 1cbwH1 GLN 157 HE21 -0.01 -0.00 -0.07 -0.04 6.97 6.85 1cbwH1 GLN 157 HE22 -0.01 -0.02 -0.11 -0.04 7.69 7.51 1cbwH1 ALA 158 H -0.03 0.31 0.14 -0.55 8.40 8.27 1cbwH1 ALA 158 HA -0.01 0.12 0.75 -0.75 4.34 4.44 1cbwH1 ALA 158 HB3 0.00 0.03 -0.17 -0.04 1.41 1.24 1cbwH1 SER 159 H 0.01 0.21 0.12 -0.55 8.46 8.26 1cbwH1 SER 159 HA 0.02 0.12 0.78 -0.75 4.49 4.66 1cbwH1 SER 159 HB2 0.02 0.03 0.04 -0.04 3.95 4.00 1cbwH1 SER 159 HB3 0.05 0.02 0.05 -0.04 3.93 4.00 1cbwH1 LEU 160 H 0.00 0.28 0.16 -0.55 8.37 8.27 1cbwH1 LEU 160 HA 0.00 0.22 0.80 -0.75 4.35 4.63 1cbwH1 LEU 160 HB2 0.00 -0.04 0.01 -0.04 1.64 1.57 1cbwH1 LEU 160 HB3 0.01 0.02 -0.33 -0.04 1.64 1.30 1cbwH1 LEU 160 HG -0.07 0.02 -0.25 -0.04 1.64 1.30 1cbwH1 LEU 160 HD13 0.06 -0.01 -0.26 -0.04 0.93 0.67 1cbwH1 LEU 160 HD23 -0.04 0.01 -0.04 -0.04 0.89 0.78 1cbwH1 PRO 161 HA -0.01 0.06 0.60 -0.51 4.44 4.58 1cbwH1 PRO 161 HB2 -0.00 0.15 -0.00 -0.04 2.28 2.38 1cbwH1 PRO 161 HB3 -0.00 0.03 0.11 -0.04 2.02 2.11 1cbwH1 PRO 161 HG2 -0.00 -0.04 0.15 -0.04 2.03 2.10 1cbwH1 PRO 161 HG3 -0.00 0.11 0.08 -0.04 2.03 2.18 1cbwH1 PRO 161 HD2 0.00 0.04 0.28 -0.04 3.68 3.96 1cbwH1 PRO 161 HD3 0.00 0.20 0.13 -0.04 3.65 3.94 1cbwH1 LEU 162 H -0.01 0.10 0.20 -0.55 8.37 8.10 1cbwH1 LEU 162 HA -0.04 0.13 0.72 -0.75 4.35 4.40 1cbwH1 LEU 162 HB2 -0.02 -0.05 0.14 -0.04 1.64 1.68 1cbwH1 LEU 162 HB3 -0.02 0.05 -0.02 -0.04 1.64 1.61 1cbwH1 LEU 162 HG -0.03 -0.01 0.01 -0.04 1.64 1.57 1cbwH1 LEU 162 HD13 -0.02 -0.00 -0.02 -0.04 0.93 0.84 1cbwH1 LEU 162 HD23 -0.09 0.02 -0.11 -0.04 0.89 0.67 1cbwH1 LEU 163 H -0.01 0.57 0.29 -0.55 8.37 8.67 1cbwH1 LEU 163 HA 0.01 0.21 1.02 -0.75 4.35 4.83 1cbwH1 LEU 163 HB2 0.03 0.02 -0.25 -0.04 1.64 1.39 1cbwH1 LEU 163 HB3 0.03 -0.03 -0.10 -0.04 1.64 1.50 1cbwH1 LEU 163 HG 0.01 -0.01 -0.48 -0.04 1.64 1.11 1cbwH1 LEU 163 HD13 0.02 0.04 -0.31 -0.04 0.93 0.63 1cbwH1 LEU 163 HD23 0.01 0.04 -0.06 -0.04 0.89 0.84 1cbwH1 SER 164 H 0.02 0.16 0.13 -0.55 8.46 8.22 1cbwH1 SER 164 HA 0.02 0.16 0.65 -0.75 4.49 4.57 1cbwH1 SER 164 HB2 0.02 -0.03 0.11 -0.04 3.95 4.01 1cbwH1 SER 164 HB3 0.01 0.15 0.14 -0.04 3.93 4.20 1cbwH1 ASN 165 H 0.03 0.26 0.18 -0.55 8.53 8.44 1cbwH1 ASN 165 HA 0.05 0.07 0.32 -0.75 4.76 4.45 1cbwH1 ASN 165 HB2 0.04 -0.03 0.15 -0.04 2.88 3.00 1cbwH1 ASN 165 HB3 0.05 0.07 -0.02 -0.04 2.79 2.84 1cbwH1 ASN 165 HD21 0.04 0.26 0.01 -0.04 7.03 7.30 1cbwH1 ASN 165 HD22 0.04 -0.05 -0.05 -0.04 7.74 7.64 1cbwH1 THR 166 H 0.04 -0.01 -0.50 -0.55 8.28 7.26 1cbwH1 THR 166 HA 0.04 0.14 0.28 -0.75 4.39 4.10 1cbwH1 THR 166 HB 0.03 -0.13 0.08 -0.04 4.32 4.26 1cbwH1 THR 166 HG23 0.02 0.04 -0.16 -0.04 1.22 1.08 1cbwH1 ASN 167 H 0.03 0.00 -0.02 -0.55 8.53 8.00 1cbwH1 ASN 167 HA 0.03 0.06 0.30 -0.75 4.76 4.40 1cbwH1 ASN 167 HB2 0.02 -0.17 0.20 -0.04 2.88 2.90 1cbwH1 ASN 167 HB3 0.03 0.07 -0.07 -0.04 2.79 2.77 1cbwH1 ASN 167 HD21 0.01 0.03 0.02 -0.04 7.03 7.05 1cbwH1 ASN 167 HD22 0.01 0.05 -0.01 -0.04 7.74 7.74 1cbwH1 CYS 168 H 0.06 0.59 -0.59 -0.55 8.50 8.01 1cbwH1 CYS 168 HA 0.10 0.05 0.31 -0.75 4.58 4.29 1cbwH1 CYS 168 HB2 0.07 -0.04 -0.15 -0.04 2.97 2.81 1cbwH1 CYS 168 HB3 0.10 0.20 0.09 -0.04 2.97 3.32 1cbwH1 LYS 169 H 0.10 0.81 0.09 -0.55 8.42 8.87 1cbwH1 LYS 169 HA 0.18 -0.09 0.26 -0.75 4.32 3.91 1cbwH1 LYS 169 HB2 0.07 0.01 0.14 -0.04 1.87 2.04 1cbwH1 LYS 169 HB3 0.08 -0.07 0.12 -0.04 1.79 1.87 1cbwH1 LYS 169 HG2 0.13 0.12 0.07 -0.04 1.46 1.74 1cbwH1 LYS 169 HG3 0.10 0.23 0.11 -0.04 1.46 1.86 1cbwH1 LYS 169 HD2 0.06 -0.13 -0.17 -0.04 1.69 1.41 1cbwH1 LYS 169 HD3 0.07 -0.04 -0.05 -0.04 1.68 1.62 1cbwH1 LYS 169 HE2 0.06 -0.06 -0.05 -0.04 2.99 2.89 1cbwH1 LYS 169 HE3 0.09 0.17 -0.01 -0.04 2.99 3.19 1cbwH1 LYS 170 H 0.07 0.36 -0.94 -0.55 8.42 7.36 1cbwH1 LYS 170 HA 0.03 0.04 0.61 -0.75 4.32 4.24 1cbwH1 LYS 170 HB2 0.04 0.24 0.05 -0.04 1.87 2.16 1cbwH1 LYS 170 HB3 0.02 -0.07 0.10 -0.04 1.79 1.81 1cbwH1 LYS 170 HG2 0.03 -0.05 -0.04 -0.04 1.46 1.35 1cbwH1 LYS 170 HG3 0.04 0.13 -0.10 -0.04 1.46 1.49 1cbwH1 LYS 170 HD2 0.02 0.02 0.02 -0.04 1.69 1.71 1cbwH1 LYS 170 HD3 0.02 -0.01 0.01 -0.04 1.68 1.65 1cbwH1 LYS 170 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1cbwH1 LYS 170 HE3 0.02 -0.00 -0.06 -0.04 2.99 2.91 1cbwH1 TYR 171 H 0.12 0.52 0.03 -0.55 8.29 8.41 1cbwH1 TYR 171 HA -0.19 0.24 1.04 -0.75 4.56 4.90 1cbwH1 TYR 171 HB2 -0.21 0.04 0.02 -0.04 3.06 2.87 1cbwH1 TYR 171 HB3 -0.33 0.04 0.16 -0.04 2.98 2.81 1cbwH1 TYR 171 HD2 -1.53 0.03 -0.16 -0.04 7.15 5.45 1cbwH1 TYR 171 HE2 -1.69 -0.03 -0.05 -0.04 6.85 5.04 1cbwH1 TRP 172 H 0.28 0.33 0.09 -0.55 7.97 8.13 1cbwH1 TRP 172 HA 0.12 0.18 0.69 -0.75 4.62 4.86 1cbwH1 TRP 172 HB2 0.17 0.03 -0.08 -0.04 3.23 3.31 1cbwH1 TRP 172 HB3 0.37 -0.07 0.01 -0.04 3.23 3.50 1cbwH1 TRP 172 HD1 0.00 0.01 -0.07 -0.04 7.22 7.13 1cbwH1 TRP 172 HE1 -0.17 0.32 -0.00 -0.04 10.20 10.31 1cbwH1 TRP 172 HE3 0.33 -0.00 -0.01 -0.04 7.59 7.86 1cbwH1 TRP 172 HZ2 0.10 -0.14 -0.10 -0.04 7.44 7.25 1cbwH1 TRP 172 HZ3 0.26 0.01 -0.06 -0.04 7.13 7.30 1cbwH1 TRP 172 HH2 0.30 -0.08 -0.16 -0.04 7.19 7.21 1cbwH1 GLY 173 H 0.10 0.06 -0.64 -0.55 8.43 7.41 1cbwH1 GLY 173 HA2 0.08 0.49 0.42 -0.51 4.01 4.48 1cbwH1 GLY 173 HA3 0.07 -0.05 0.26 -0.51 4.01 3.78 1cbwH1 THR 174 H 0.09 0.10 0.17 -0.55 8.28 8.09 1cbwH1 THR 174 HA 0.10 0.22 0.74 -0.75 4.39 4.69 1cbwH1 THR 174 HB 0.05 0.01 0.16 -0.04 4.32 4.50 1cbwH1 THR 174 HG23 0.04 -0.00 -0.01 -0.04 1.22 1.21 1cbwH1 LYS 175 H 0.23 0.69 -0.04 -0.55 8.42 8.75 1cbwH1 LYS 175 HA 0.07 0.07 0.57 -0.75 4.32 4.27 1cbwH1 LYS 175 HB2 0.48 0.02 0.01 -0.04 1.87 2.35 1cbwH1 LYS 175 HB3 -0.02 -0.06 0.05 -0.04 1.79 1.72 1cbwH1 LYS 175 HG2 0.21 0.05 0.04 -0.04 1.46 1.73 1cbwH1 LYS 175 HG3 0.23 -0.04 0.01 -0.04 1.46 1.62 1cbwH1 LYS 175 HD2 -0.06 -0.02 -0.00 -0.04 1.69 1.57 1cbwH1 LYS 175 HD3 0.03 0.04 -0.11 -0.04 1.68 1.60 1cbwH1 LYS 175 HE2 0.05 -0.03 -0.06 -0.04 2.99 2.91 1cbwH1 LYS 175 HE3 0.06 -0.00 -0.03 -0.04 2.99 2.98 1cbwH1 ILE 176 H 0.25 0.23 -0.37 -0.55 8.25 7.81 1cbwH1 ILE 176 HA 0.28 -0.02 0.39 -0.75 4.18 4.08 1cbwH1 ILE 176 HB 0.16 0.11 -0.02 -0.04 1.89 2.10 1cbwH1 ILE 176 HG12 0.35 -0.01 -0.21 -0.04 1.49 1.58 1cbwH1 ILE 176 HG13 0.21 -0.04 -0.19 -0.04 1.21 1.15 1cbwH1 ILE 176 HG23 0.09 -0.02 -0.26 -0.04 0.93 0.71 1cbwH1 ILE 176 HD13 0.06 -0.00 -0.18 -0.04 0.88 0.72 1cbwH1 LYS 177 H 0.14 0.08 0.07 -0.55 8.42 8.16 1cbwH1 LYS 177 HA 0.07 0.31 1.00 -0.75 4.32 4.95 1cbwH1 LYS 177 HB2 0.05 -0.08 -0.07 -0.04 1.87 1.73 1cbwH1 LYS 177 HB3 0.04 -0.08 0.08 -0.04 1.79 1.79 1cbwH1 LYS 177 HG2 0.08 0.11 -1.03 -0.04 1.46 0.58 1cbwH1 LYS 177 HG3 0.08 0.05 -0.12 -0.04 1.46 1.42 1cbwH1 LYS 177 HD2 -0.01 0.02 -0.07 -0.04 1.69 1.59 1cbwH1 LYS 177 HD3 0.00 -0.09 -0.05 -0.04 1.68 1.50 1cbwH1 LYS 177 HE2 0.00 -0.07 -0.03 -0.04 2.99 2.85 1cbwH1 LYS 177 HE3 0.03 -0.01 -0.08 -0.04 2.99 2.89 1cbwH1 ASP 178 H 0.03 0.17 0.11 -0.55 8.40 8.17 1cbwH1 ASP 178 HA 0.03 0.08 0.37 -0.75 4.63 4.36 1cbwH1 ASP 178 HB2 0.02 0.04 0.10 -0.04 2.71 2.83 1cbwH1 ASP 178 HB3 0.02 0.03 0.16 -0.04 2.70 2.87 1cbwH1 ALA 179 H 0.03 0.06 -0.25 -0.55 8.40 7.69 1cbwH1 ALA 179 HA 0.02 0.16 0.57 -0.75 4.34 4.34 1cbwH1 ALA 179 HB3 -0.00 0.00 0.09 -0.04 1.41 1.46 1cbwH1 MET 180 H 0.05 0.66 -0.23 -0.55 8.47 8.40 1cbwH1 MET 180 HA 0.05 0.15 0.97 -0.75 4.52 4.95 1cbwH1 MET 180 HB2 0.09 0.08 0.08 -0.04 2.15 2.36 1cbwH1 MET 180 HB3 0.05 -0.02 -0.11 -0.04 2.03 1.91 1cbwH1 MET 180 HG2 0.18 0.04 -0.09 -0.04 2.63 2.71 1cbwH1 MET 180 HG3 0.13 -0.03 -0.36 -0.04 2.56 2.25 1cbwH1 MET 180 HE3 0.15 0.02 -0.06 -0.04 2.10 2.17 1cbwH1 ILE 181 H 0.04 0.87 0.32 -0.55 8.25 8.93 1cbwH1 ILE 181 HA 0.03 0.13 0.85 -0.75 4.18 4.43 1cbwH1 ILE 181 HB 0.02 -0.01 -0.11 -0.04 1.89 1.75 1cbwH1 ILE 181 HG12 -0.01 0.10 -0.09 -0.04 1.49 1.45 1cbwH1 ILE 181 HG13 0.01 0.01 0.15 -0.04 1.21 1.34 1cbwH1 ILE 181 HG23 0.02 0.02 -0.23 -0.04 0.93 0.70 1cbwH1 ILE 181 HD13 -0.01 -0.02 -0.04 -0.04 0.88 0.76 1cbwH1 CYS 182 H 0.02 0.18 0.13 -0.55 8.50 8.29 1cbwH1 CYS 182 HA 0.08 0.21 1.02 -0.75 4.58 5.13 1cbwH1 CYS 182 HB2 0.05 -0.07 -0.16 -0.04 2.97 2.75 1cbwH1 CYS 182 HB3 0.04 0.15 -0.01 -0.04 2.97 3.11 1cbwH1 ALA 183 H 0.15 0.65 0.23 -0.55 8.40 8.89 1cbwH1 ALA 183 HA 0.01 0.11 0.58 -0.75 4.34 4.28 1cbwH1 ALA 183 HB3 -0.15 0.03 -0.15 -0.04 1.41 1.09 1cbwH1 GLY 184 H 0.01 0.46 0.14 -0.55 8.43 8.50 1cbwH1 GLY 184 HA2 0.02 0.03 0.31 -0.51 4.01 3.85 1cbwH1 GLY 184 HA3 0.04 0.09 0.73 -0.51 4.01 4.36 1cbwH1 ALA 185 H 0.01 0.31 0.11 -0.55 8.40 8.28 1cbwH1 ALA 185 HA -0.04 0.05 -0.45 -0.75 4.34 3.15 1cbwH1 ALA 185 HB3 -0.05 0.12 -0.23 -0.04 1.41 1.21 1cbwH1 SER 186 H -0.00 -0.13 -0.68 -0.55 8.46 7.10 1cbwH1 SER 186 HA -0.01 0.18 0.60 -0.75 4.49 4.52 1cbwH1 SER 186 HB2 0.00 0.01 0.19 -0.04 3.95 4.11 1cbwH1 SER 186 HB3 -0.00 0.07 -0.01 -0.04 3.93 3.95 1cbwH1 GLY 187 H -0.01 0.58 -0.21 -0.55 8.43 8.24 1cbwH1 GLY 187 HA2 -0.01 -0.06 0.25 -0.51 4.01 3.69 1cbwH1 GLY 187 HA3 -0.00 0.08 0.43 -0.51 4.01 4.00 1cbwH1 VAL 188 H 0.00 0.14 -0.23 -0.55 8.24 7.60 1cbwH1 VAL 188 HA 0.01 0.18 0.68 -0.75 4.13 4.24 1cbwH1 VAL 188 HB 0.01 -0.05 -0.05 -0.04 2.12 1.99 1cbwH1 VAL 188 HG13 0.01 0.03 -0.20 -0.04 0.97 0.76 1cbwH1 VAL 188 HG23 0.01 -0.00 -0.26 -0.04 0.95 0.66 1cbwH1 SER 189 H 0.01 0.27 0.01 -0.55 8.46 8.20 1cbwH1 SER 189 HA 0.02 -0.03 0.48 -0.75 4.49 4.21 1cbwH1 SER 189 HB2 0.01 0.03 -0.57 -0.04 3.95 3.38 1cbwH1 SER 189 HB3 0.01 0.08 -0.19 -0.04 3.93 3.78 1cbwH1 SER 190 H 0.01 0.05 0.05 -0.55 8.46 8.02 1cbwH1 SER 190 HA 0.01 0.08 0.40 -0.75 4.49 4.23 1cbwH1 SER 190 HB2 -0.11 -0.02 -0.12 -0.04 3.95 3.66 1cbwH1 SER 190 HB3 -0.03 0.04 -0.03 -0.04 3.93 3.88 1cbwH1 CYS 191 H -0.01 0.17 0.09 -0.55 8.50 8.21 1cbwH1 CYS 191 HA -0.01 0.15 0.67 -0.75 4.58 4.64 1cbwH1 CYS 191 HB2 0.00 0.16 -0.40 -0.04 2.97 2.70 1cbwH1 CYS 191 HB3 0.00 0.05 -0.09 -0.04 2.97 2.88 1cbwH1 MET 192 H 0.01 0.18 0.06 -0.55 8.47 8.16 1cbwH1 MET 192 HA -0.00 -0.06 0.36 -0.75 4.52 4.06 1cbwH1 MET 192 HB2 0.01 0.03 0.13 -0.04 2.15 2.27 1cbwH1 MET 192 HB3 0.00 0.06 -0.05 -0.04 2.03 2.01 1cbwH1 MET 192 HG2 0.01 0.04 0.01 -0.04 2.63 2.65 1cbwH1 MET 192 HG3 0.01 -0.04 0.02 -0.04 2.56 2.50 1cbwH1 MET 192 HE3 0.02 -0.02 -0.05 -0.04 2.10 2.01 1cbwH1 GLY 193 H -0.00 0.05 0.23 -0.55 8.43 8.16 1cbwH1 GLY 193 HA2 -0.00 0.02 0.37 -0.51 4.01 3.89 1cbwH1 GLY 193 HA3 -0.00 0.22 0.83 -0.51 4.01 4.55 1cbwH1 ASP 194 H -0.01 0.44 0.12 -0.55 8.40 8.41 1cbwH1 ASP 194 HA 0.00 0.21 0.71 -0.75 4.63 4.79 1cbwH1 ASP 194 HB2 -0.01 0.04 0.04 -0.04 2.71 2.73 1cbwH1 ASP 194 HB3 0.01 -0.05 0.06 -0.04 2.70 2.67 1cbwH1 SER 195 H -0.01 -0.08 -0.09 -0.55 8.46 7.74 1cbwH1 SER 195 HA -0.02 0.04 0.28 -0.75 4.49 4.04 1cbwH1 SER 195 HB2 -0.00 -0.05 0.04 -0.04 3.95 3.89 1cbwH1 SER 195 HB3 0.00 0.07 0.04 -0.04 3.93 4.00 1cbwH1 GLY 196 H 0.01 0.56 0.25 -0.55 8.43 8.71 1cbwH1 GLY 196 HA2 0.03 -0.03 0.38 -0.51 4.01 3.88 1cbwH1 GLY 196 HA3 0.02 0.02 0.28 -0.51 4.01 3.81 1cbwH1 GLY 197 H 0.03 0.19 -0.50 -0.55 8.43 7.61 1cbwH1 GLY 197 HA2 0.02 0.11 0.51 -0.51 4.01 4.13 1cbwH1 GLY 197 HA3 0.02 0.10 0.40 -0.51 4.01 4.02 1cbwH1 PRO 198 HA 0.04 0.25 0.96 -0.51 4.44 5.18 1cbwH1 PRO 198 HB2 -0.01 -0.05 -0.04 -0.04 2.28 2.13 1cbwH1 PRO 198 HB3 0.00 0.07 -0.01 -0.04 2.02 2.05 1cbwH1 PRO 198 HG2 -0.05 -0.01 0.09 -0.04 2.03 2.02 1cbwH1 PRO 198 HG3 -0.04 0.05 0.04 -0.04 2.03 2.04 1cbwH1 PRO 198 HD2 -0.01 0.11 0.26 -0.04 3.68 4.00 1cbwH1 PRO 198 HD3 -0.00 0.17 0.11 -0.04 3.65 3.89 1cbwH1 LEU 199 H -0.00 0.58 0.16 -0.55 8.37 8.56 1cbwH1 LEU 199 HA -0.09 0.19 0.75 -0.75 4.35 4.44 1cbwH1 LEU 199 HB2 -0.40 0.00 -0.16 -0.04 1.64 1.04 1cbwH1 LEU 199 HB3 -0.18 -0.17 0.15 -0.04 1.64 1.41 1cbwH1 LEU 199 HG -0.18 0.00 -0.24 -0.04 1.64 1.19 1cbwH1 LEU 199 HD13 -0.32 0.02 -0.08 -0.04 0.93 0.51 1cbwH1 LEU 199 HD23 -0.67 -0.01 -0.21 -0.04 0.89 -0.04 1cbwH1 VAL 200 H -0.03 0.23 0.01 -0.55 8.24 7.90 1cbwH1 VAL 200 HA 0.09 0.14 1.13 -0.75 4.13 4.74 1cbwH1 VAL 200 HB 0.35 0.03 -0.07 -0.04 2.12 2.38 1cbwH1 VAL 200 HG13 0.01 -0.01 -0.19 -0.04 0.97 0.73 1cbwH1 VAL 200 HG23 -0.25 0.00 -0.04 -0.04 0.95 0.63 1cbwH1 CYS 201 H 0.18 0.67 0.41 -0.55 8.50 9.21 1cbwH1 CYS 201 HA 0.22 0.16 0.75 -0.75 4.58 4.96 1cbwH1 CYS 201 HB2 0.03 -0.01 -0.03 -0.04 2.97 2.92 1cbwH1 CYS 201 HB3 0.01 0.00 0.09 -0.04 2.97 3.03 1cbwH1 LYS 202 H -0.20 0.14 0.11 -0.55 8.42 7.92 1cbwH1 LYS 202 HA -0.30 0.44 1.00 -0.75 4.32 4.70 1cbwH1 LYS 202 HB2 -0.46 -0.02 0.09 -0.04 1.87 1.44 1cbwH1 LYS 202 HB3 -0.46 -0.13 -0.22 -0.04 1.79 0.94 1cbwH1 LYS 202 HG2 -2.06 -0.00 -0.40 -0.04 1.46 -1.04 1cbwH1 LYS 202 HG3 -1.84 0.00 -0.13 -0.04 1.46 -0.55 1cbwH1 LYS 202 HD2 -0.82 0.04 -0.79 -0.04 1.69 0.07 1cbwH1 LYS 202 HD3 -1.57 0.04 -0.21 -0.04 1.68 -0.10 1cbwH1 LYS 202 HE2 -0.40 -0.13 -0.12 -0.04 2.99 2.30 1cbwH1 LYS 202 HE3 -0.34 0.05 -0.08 -0.04 2.99 2.58 1cbwH1 LYS 203 H -0.12 0.64 0.18 -0.55 8.42 8.57 1cbwH1 LYS 203 HA -0.07 0.11 0.81 -0.75 4.32 4.41 1cbwH1 LYS 203 HB2 -0.03 -0.02 -0.00 -0.04 1.87 1.78 1cbwH1 LYS 203 HB3 -0.03 0.02 0.18 -0.04 1.79 1.91 1cbwH1 LYS 203 HG2 -0.03 0.02 -0.06 -0.04 1.46 1.35 1cbwH1 LYS 203 HG3 -0.03 -0.00 0.02 -0.04 1.46 1.41 1cbwH1 LYS 203 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.63 1cbwH1 LYS 203 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.60 1cbwH1 LYS 203 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.95 1cbwH1 LYS 203 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 1cbwH1 ASN 204 H -0.10 0.21 -0.03 -0.55 8.53 8.06 1cbwH1 ASN 204 HA -0.08 0.03 0.34 -0.75 4.76 4.29 1cbwH1 ASN 204 HB2 -0.05 0.25 0.05 -0.04 2.88 3.09 1cbwH1 ASN 204 HB3 -0.05 0.02 0.19 -0.04 2.79 2.91 1cbwH1 ASN 204 HD21 -0.03 0.00 -0.04 -0.04 7.03 6.92 1cbwH1 ASN 204 HD22 -0.03 0.05 -0.08 -0.04 7.74 7.64 1cbwH1 GLY 205 H -0.16 0.11 -0.08 -0.55 8.43 7.75 1cbwH1 GLY 205 HA2 -0.18 0.01 0.24 -0.51 4.01 3.57 1cbwH1 GLY 205 HA3 -0.10 0.13 0.42 -0.51 4.01 3.94 1cbwH1 ALA 206 H -0.15 0.11 -1.29 -0.55 8.40 6.52 1cbwH1 ALA 206 HA -0.07 0.11 0.39 -0.75 4.34 4.02 1cbwH1 ALA 206 HB3 -0.02 0.10 -0.07 -0.04 1.41 1.37 1cbwH1 TRP 207 H 0.22 0.20 0.09 -0.55 7.97 7.94 1cbwH1 TRP 207 HA -0.01 0.11 0.52 -0.75 4.62 4.49 1cbwH1 TRP 207 HB2 -0.00 0.00 0.15 -0.04 3.23 3.33 1cbwH1 TRP 207 HB3 -0.01 0.00 -0.05 -0.04 3.23 3.13 1cbwH1 TRP 207 HD1 -0.00 0.01 0.03 -0.04 7.22 7.21 1cbwH1 TRP 207 HE1 -0.00 0.02 -0.04 -0.04 10.20 10.13 1cbwH1 TRP 207 HE3 -0.02 -0.03 -0.44 -0.04 7.59 7.07 1cbwH1 TRP 207 HZ2 -0.01 0.01 -0.06 -0.04 7.44 7.34 1cbwH1 TRP 207 HZ3 -0.02 0.10 -0.12 -0.04 7.13 7.04 1cbwH1 TRP 207 HH2 -0.01 0.00 -0.05 -0.04 7.19 7.08 1cbwH1 THR 208 H 0.12 0.88 0.46 -0.55 8.28 9.19 1cbwH1 THR 208 HA 0.09 0.15 0.85 -0.75 4.39 4.73 1cbwH1 THR 208 HB 0.04 -0.01 0.07 -0.04 4.32 4.38 1cbwH1 THR 208 HG23 0.03 0.02 -0.04 -0.04 1.22 1.19 1cbwH1 LEU 209 H 0.06 0.18 0.10 -0.55 8.37 8.17 1cbwH1 LEU 209 HA 0.06 0.07 0.62 -0.75 4.35 4.35 1cbwH1 LEU 209 HB2 0.05 0.04 0.08 -0.04 1.64 1.77 1cbwH1 LEU 209 HB3 0.05 -0.02 0.18 -0.04 1.64 1.80 1cbwH1 LEU 209 HG 0.04 -0.05 -0.26 -0.04 1.64 1.33 1cbwH1 LEU 209 HD13 0.03 0.02 -0.01 -0.04 0.93 0.94 1cbwH1 LEU 209 HD23 0.05 0.01 -0.05 -0.04 0.89 0.86 1cbwH1 VAL 210 H 0.03 0.44 0.42 -0.55 8.24 8.58 1cbwH1 VAL 210 HA 0.02 0.05 0.69 -0.75 4.13 4.13 1cbwH1 VAL 210 HB -0.02 0.14 0.11 -0.04 2.12 2.31 1cbwH1 VAL 210 HG13 -0.02 -0.02 -0.12 -0.04 0.97 0.77 1cbwH1 VAL 210 HG23 0.02 0.01 -0.07 -0.04 0.95 0.87 1cbwH1 GLY 211 H -0.02 0.50 0.30 -0.55 8.43 8.66 1cbwH1 GLY 211 HA2 0.04 0.14 0.90 -0.51 4.01 4.58 1cbwH1 GLY 211 HA3 -0.01 0.02 0.25 -0.51 4.01 3.76 1cbwH1 ILE 212 H 0.12 0.51 0.21 -0.55 8.25 8.54 1cbwH1 ILE 212 HA 0.10 0.31 0.81 -0.75 4.18 4.65 1cbwH1 ILE 212 HB 0.06 -0.13 0.13 -0.04 1.89 1.92 1cbwH1 ILE 212 HG12 0.06 0.18 -0.08 -0.04 1.49 1.60 1cbwH1 ILE 212 HG13 0.06 -0.17 -0.39 -0.04 1.21 0.67 1cbwH1 ILE 212 HG23 0.05 0.10 -0.12 -0.04 0.93 0.92 1cbwH1 ILE 212 HD13 0.06 -0.00 -0.07 -0.04 0.88 0.83 1cbwH1 VAL 213 H 0.14 0.26 -0.17 -0.55 8.24 7.92 1cbwH1 VAL 213 HA -0.17 -0.01 0.25 -0.75 4.13 3.46 1cbwH1 VAL 213 HB 0.01 -0.07 0.06 -0.04 2.12 2.09 1cbwH1 VAL 213 HG13 -0.13 -0.02 -0.46 -0.04 0.97 0.32 1cbwH1 VAL 213 HG23 0.13 0.02 -0.12 -0.04 0.95 0.94 1cbwH1 SER 214 H -0.39 0.30 0.34 -0.55 8.46 8.16 1cbwH1 SER 214 HA 0.00 0.17 1.17 -0.75 4.49 5.08 1cbwH1 SER 214 HB2 -0.01 -0.12 0.13 -0.04 3.95 3.91 1cbwH1 SER 214 HB3 -0.03 0.01 0.12 -0.04 3.93 3.98 1cbwH1 TRP 215 H -0.40 0.54 0.35 -0.55 7.97 7.91 1cbwH1 TRP 215 HA -0.17 0.15 0.66 -0.75 4.62 4.51 1cbwH1 TRP 215 HB2 -0.24 -0.03 0.13 -0.04 3.23 3.05 1cbwH1 TRP 215 HB3 -0.17 0.09 -0.09 -0.04 3.23 3.02 1cbwH1 TRP 215 HD1 -0.16 -0.04 -0.16 -0.04 7.22 6.81 1cbwH1 TRP 215 HE1 -0.16 -0.00 -0.12 -0.04 10.20 9.88 1cbwH1 TRP 215 HE3 -0.69 0.02 -0.12 -0.04 7.59 6.76 1cbwH1 TRP 215 HZ2 -0.19 0.06 -0.21 -0.04 7.44 7.06 1cbwH1 TRP 215 HZ3 -1.93 -0.01 -0.11 -0.04 7.13 5.04 1cbwH1 TRP 215 HH2 -0.34 -0.03 -0.20 -0.04 7.19 6.58 1cbwH1 GLY 216 H 0.15 0.32 0.16 -0.55 8.43 8.50 1cbwH1 GLY 216 HA2 -0.47 0.09 0.34 -0.51 4.01 3.46 1cbwH1 GLY 216 HA3 -0.14 0.07 0.50 -0.51 4.01 3.92 1cbwH1 SER 217 H 0.32 0.22 0.06 -0.55 8.46 8.52 1cbwH1 SER 217 HA 0.55 0.08 0.40 -0.75 4.49 4.76 1cbwH1 SER 217 HB2 0.19 0.13 0.12 -0.04 3.95 4.34 1cbwH1 SER 217 HB3 0.14 0.17 0.14 -0.04 3.93 4.33 1cbwH1 SER 218 H 0.23 0.15 0.19 -0.55 8.46 8.49 1cbwH1 SER 218 HA 0.10 0.21 0.48 -0.75 4.49 4.52 1cbwH1 SER 218 HB2 0.07 0.03 0.20 -0.04 3.95 4.21 1cbwH1 SER 218 HB3 0.12 0.03 0.15 -0.04 3.93 4.18 1cbwH1 THR 219 H 0.10 -0.09 -0.64 -0.55 8.28 7.10 1cbwH1 THR 219 HA 0.04 0.28 0.86 -0.75 4.39 4.82 1cbwH1 THR 219 HB 0.04 0.07 0.11 -0.04 4.32 4.49 1cbwH1 THR 219 HG23 0.05 0.00 -0.17 -0.04 1.22 1.07 1cbwH1 CYS 220 H 0.06 0.39 -0.21 -0.55 8.50 8.20 1cbwH1 CYS 220 HA 0.03 0.10 0.22 -0.75 4.58 4.18 1cbwH1 CYS 220 HB2 0.02 0.16 -0.23 -0.04 2.97 2.87 1cbwH1 CYS 220 HB3 0.01 0.06 -0.00 -0.04 2.97 3.01 1cbwH1 SER 221 H 0.06 -0.13 -0.31 -0.55 8.46 7.52 1cbwH1 SER 221 HA 0.01 0.14 0.47 -0.75 4.49 4.36 1cbwH1 SER 221 HB2 0.03 0.06 0.01 -0.04 3.95 4.01 1cbwH1 SER 221 HB3 0.02 -0.06 0.07 -0.04 3.93 3.92 1cbwH1 THR 222 H -0.00 0.17 0.13 -0.55 8.28 8.03 1cbwH1 THR 222 HA -0.01 0.25 0.13 -0.75 4.39 4.01 1cbwH1 THR 222 HB -0.00 -0.20 -0.29 -0.04 4.32 3.78 1cbwH1 THR 222 HG23 0.00 0.03 -0.12 -0.04 1.22 1.10 1cbwH1 SER 223 H -0.04 0.01 -0.27 -0.55 8.46 7.61 1cbwH1 SER 223 HA -0.05 0.35 0.80 -0.75 4.49 4.84 1cbwH1 SER 223 HB2 -0.06 0.04 0.08 -0.04 3.95 3.97 1cbwH1 SER 223 HB3 -0.03 0.03 0.05 -0.04 3.93 3.94 1cbwH1 THR 224 H -0.10 0.21 -0.19 -0.55 8.28 7.65 1cbwH1 THR 224 HA -0.42 0.26 0.93 -0.75 4.39 4.40 1cbwH1 THR 224 HB -1.04 0.05 0.06 -0.04 4.32 3.35 1cbwH1 THR 224 HG23 -0.32 -0.03 -0.10 -0.04 1.22 0.73 1cbwH1 PRO 225 HA 0.02 -0.04 0.47 -0.51 4.44 4.38 1cbwH1 PRO 225 HB2 0.07 0.04 -0.10 -0.04 2.28 2.26 1cbwH1 PRO 225 HB3 0.02 0.02 -0.22 -0.04 2.02 1.81 1cbwH1 PRO 225 HG2 0.34 -0.02 0.06 -0.04 2.03 2.37 1cbwH1 PRO 225 HG3 0.09 0.05 0.02 -0.04 2.03 2.16 1cbwH1 PRO 225 HD2 -0.48 0.03 0.19 -0.04 3.68 3.38 1cbwH1 PRO 225 HD3 -0.18 0.24 0.14 -0.04 3.65 3.81 1cbwH1 GLY 226 H 0.05 0.23 0.39 -0.55 8.43 8.55 1cbwH1 GLY 226 HA2 -0.19 0.03 0.75 -0.51 4.01 4.09 1cbwH1 GLY 226 HA3 -0.19 -0.05 0.41 -0.51 4.01 3.67 1cbwH1 VAL 227 H -0.74 0.81 0.45 -0.55 8.24 8.22 1cbwH1 VAL 227 HA -0.34 0.11 0.88 -0.75 4.13 4.03 1cbwH1 VAL 227 HB -2.33 -0.01 0.01 -0.04 2.12 -0.26 1cbwH1 VAL 227 HG13 -0.71 -0.01 -0.19 -0.04 0.97 0.02 1cbwH1 VAL 227 HG23 -1.34 0.01 -0.21 -0.04 0.95 -0.64 1cbwH1 TYR 228 H 0.01 0.81 0.36 -0.55 8.29 8.92 1cbwH1 TYR 228 HA -0.11 0.08 1.05 -0.75 4.56 4.83 1cbwH1 TYR 228 HB2 -0.06 0.05 -0.10 -0.04 3.06 2.90 1cbwH1 TYR 228 HB3 -0.04 -0.03 -0.25 -0.04 2.98 2.61 1cbwH1 TYR 228 HD2 -0.08 0.04 -0.40 -0.04 7.15 6.67 1cbwH1 TYR 228 HE2 -0.06 0.09 -0.19 -0.04 6.85 6.65 1cbwH1 ALA 229 H 0.07 0.57 0.29 -0.55 8.40 8.79 1cbwH1 ALA 229 HA 0.06 0.21 0.57 -0.75 4.34 4.42 1cbwH1 ALA 229 HB3 0.04 -0.00 0.13 -0.04 1.41 1.53 1cbwH1 ARG 230 H 0.04 0.41 0.00 -0.55 8.46 8.36 1cbwH1 ARG 230 HA 0.04 0.21 0.80 -0.75 4.34 4.63 1cbwH1 ARG 230 HB2 0.03 0.04 -0.25 -0.04 1.90 1.68 1cbwH1 ARG 230 HB3 0.03 -0.03 -0.12 -0.04 1.80 1.65 1cbwH1 ARG 230 HG2 0.03 -0.26 -0.26 -0.04 1.67 1.14 1cbwH1 ARG 230 HG3 0.02 0.04 -0.05 -0.04 1.67 1.64 1cbwH1 ARG 230 HD2 0.03 0.02 0.07 -0.04 3.22 3.30 1cbwH1 ARG 230 HD3 0.03 -0.03 -0.05 -0.04 3.22 3.12 1cbwH1 VAL 231 H 0.04 0.56 0.20 -0.55 8.24 8.49 1cbwH1 VAL 231 HA 0.06 -0.04 0.23 -0.75 4.13 3.62 1cbwH1 VAL 231 HB 0.04 0.23 0.04 -0.04 2.12 2.39 1cbwH1 VAL 231 HG13 0.07 -0.02 -0.05 -0.04 0.97 0.92 1cbwH1 VAL 231 HG23 0.05 0.01 -0.28 -0.04 0.95 0.69 1cbwH1 THR 232 H 0.03 0.24 -0.10 -0.55 8.28 7.91 1cbwH1 THR 232 HA 0.04 0.06 0.39 -0.75 4.39 4.13 1cbwH1 THR 232 HB 0.03 0.02 0.15 -0.04 4.32 4.47 1cbwH1 THR 232 HG23 0.02 0.01 0.07 -0.04 1.22 1.28 1cbwH1 ALA 233 H 0.04 0.39 -0.61 -0.55 8.40 7.68 1cbwH1 ALA 233 HA 0.04 0.19 0.90 -0.75 4.34 4.72 1cbwH1 ALA 233 HB3 0.03 0.03 0.03 -0.04 1.41 1.46 1cbwH1 LEU 234 H 0.07 0.25 0.11 -0.55 8.37 8.25 1cbwH1 LEU 234 HA 0.11 0.22 0.93 -0.75 4.35 4.86 1cbwH1 LEU 234 HB2 0.10 0.04 -0.01 -0.04 1.64 1.73 1cbwH1 LEU 234 HB3 0.13 -0.03 0.13 -0.04 1.64 1.84 1cbwH1 LEU 234 HG -0.09 0.02 -0.02 -0.04 1.64 1.51 1cbwH1 LEU 234 HD13 -0.09 0.01 -0.09 -0.04 0.93 0.72 1cbwH1 LEU 234 HD23 0.01 0.01 -0.13 -0.04 0.89 0.74 1cbwH1 VAL 235 H 0.09 0.47 -0.02 -0.55 8.24 8.24 1cbwH1 VAL 235 HA 0.12 0.04 0.40 -0.75 4.13 3.93 1cbwH1 VAL 235 HB 0.06 0.13 0.07 -0.04 2.12 2.34 1cbwH1 VAL 235 HG13 0.05 0.02 -0.04 -0.04 0.97 0.96 1cbwH1 VAL 235 HG23 0.04 -0.01 -0.07 -0.04 0.95 0.87 1cbwH1 ASN 236 H 0.10 0.21 -0.29 -0.55 8.53 8.00 1cbwH1 ASN 236 HA 0.05 0.06 0.35 -0.75 4.76 4.46 1cbwH1 ASN 236 HB2 0.08 0.06 0.02 -0.04 2.88 2.99 1cbwH1 ASN 236 HB3 0.06 0.04 0.02 -0.04 2.79 2.87 1cbwH1 ASN 236 HD21 0.02 0.01 0.00 -0.04 7.03 7.03 1cbwH1 ASN 236 HD22 0.03 0.00 0.05 -0.04 7.74 7.78 1cbwH1 TRP 237 H 0.29 0.31 -0.65 -0.55 7.97 7.37 1cbwH1 TRP 237 HA 0.01 0.10 0.59 -0.75 4.62 4.57 1cbwH1 TRP 237 HB2 0.01 -0.03 0.08 -0.04 3.23 3.24 1cbwH1 TRP 237 HB3 0.01 0.21 0.21 -0.04 3.23 3.61 1cbwH1 TRP 237 HD1 0.01 -0.01 0.01 -0.04 7.22 7.18 1cbwH1 TRP 237 HE1 0.01 0.01 -0.03 -0.04 10.20 10.14 1cbwH1 TRP 237 HE3 0.01 0.03 -0.06 -0.04 7.59 7.54 1cbwH1 TRP 237 HZ2 0.01 0.01 -0.04 -0.04 7.44 7.37 1cbwH1 TRP 237 HZ3 0.01 -0.01 -0.04 -0.04 7.13 7.04 1cbwH1 TRP 237 HH2 0.01 0.01 -0.04 -0.04 7.19 7.12 1cbwH1 VAL 238 H 0.28 0.49 0.08 -0.55 8.24 8.54 1cbwH1 VAL 238 HA -0.30 0.02 0.29 -0.75 4.13 3.39 1cbwH1 VAL 238 HB 0.06 0.16 0.24 -0.04 2.12 2.54 1cbwH1 VAL 238 HG13 0.01 -0.01 -0.04 -0.04 0.97 0.88 1cbwH1 VAL 238 HG23 0.27 0.07 0.01 -0.04 0.95 1.26 1cbwH1 GLN 239 H -0.02 0.47 -0.23 -0.55 8.47 8.15 1cbwH1 GLN 239 HA -0.07 0.02 0.34 -0.75 4.36 3.89 1cbwH1 GLN 239 HB2 -0.01 0.04 0.09 -0.04 2.15 2.23 1cbwH1 GLN 239 HB3 -0.03 0.04 -0.02 -0.04 2.02 1.97 1cbwH1 GLN 239 HG2 -0.01 -0.01 -0.03 -0.04 2.40 2.31 1cbwH1 GLN 239 HG3 -0.03 -0.01 0.01 -0.04 2.39 2.33 1cbwH1 GLN 239 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.88 1cbwH1 GLN 239 HE22 -0.00 0.00 -0.03 -0.04 7.69 7.62 1cbwH1 GLN 240 H -0.10 0.38 -0.08 -0.55 8.47 8.12 1cbwH1 GLN 240 HA -0.09 -0.02 0.38 -0.75 4.36 3.88 1cbwH1 GLN 240 HB2 -0.07 -0.02 0.15 -0.04 2.15 2.16 1cbwH1 GLN 240 HB3 -0.05 -0.05 0.15 -0.04 2.02 2.03 1cbwH1 GLN 240 HG2 -0.01 -0.06 0.10 -0.04 2.40 2.39 1cbwH1 GLN 240 HG3 -0.18 0.17 0.19 -0.04 2.39 2.53 1cbwH1 GLN 240 HE21 0.02 -0.04 -0.04 -0.04 6.97 6.88 1cbwH1 GLN 240 HE22 0.12 -0.07 0.02 -0.04 7.69 7.72 1cbwH1 THR 241 H -0.36 0.25 -0.79 -0.55 8.28 6.84 1cbwH1 THR 241 HA -0.28 0.13 0.65 -0.75 4.39 4.13 1cbwH1 THR 241 HB -0.57 0.07 0.07 -0.04 4.32 3.85 1cbwH1 THR 241 HG23 -0.34 -0.03 -0.06 -0.04 1.22 0.74 1cbwH1 LEU 242 H -0.20 0.49 0.18 -0.55 8.37 8.28 1cbwH1 LEU 242 HA -0.10 -0.01 0.39 -0.75 4.35 3.87 1cbwH1 LEU 242 HB2 -0.08 0.04 0.13 -0.04 1.64 1.69 1cbwH1 LEU 242 HB3 -0.06 -0.09 0.06 -0.04 1.64 1.51 1cbwH1 LEU 242 HG -0.12 0.41 0.10 -0.04 1.64 1.98 1cbwH1 LEU 242 HD13 -0.03 -0.05 -0.03 -0.04 0.93 0.78 1cbwH1 LEU 242 HD23 -0.07 -0.03 0.01 -0.04 0.89 0.75 1cbwH1 ALA 243 H -0.11 0.31 -0.45 -0.55 8.40 7.61 1cbwH1 ALA 243 HA -0.05 -0.11 0.30 -0.75 4.34 3.73 1cbwH1 ALA 243 HB3 -0.06 0.02 -0.01 -0.04 1.41 1.32 1cbwH1 ALA 244 H -0.03 0.04 0.13 -0.55 8.40 7.99 1cbwH1 ALA 244 HA -0.03 -0.04 0.41 -0.75 4.34 3.93 1cbwH1 ALA 244 HB3 -0.02 -0.00 0.02 -0.04 1.41 1.36 1cbwH1 ASN 245 H -0.04 0.15 0.26 -0.55 8.53 8.36 1cbwH1 ASN 245 HA -0.03 0.07 0.43 -0.75 4.76 4.47 1cbwH1 ASN 245 HB2 -0.02 -0.08 0.09 -0.04 2.88 2.82 1cbwH1 ASN 245 HB3 -0.03 0.07 0.14 -0.04 2.79 2.93 1cbwH1 ASN 245 HD21 -0.01 -0.04 0.03 -0.04 7.03 6.97 1cbwH1 ASN 245 HD22 -0.02 0.01 0.04 -0.04 7.74 7.73