============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 15 1.000 -26.802 -1.654 -56.849 -99.200 -91.000 PHE 22 1.000 -21.812 15.444 -44.386 -99.200 -91.000 HIS 30 0.900 -12.925 37.803 -36.364 -99.200 -91.000 TRP 46 1.040 -16.673 5.869 -54.584 -99.200 -91.000 TRP6 46 1.020 -16.515 7.960 -53.507 -99.200 -91.000 TYR 54 0.840 -15.750 17.854 -49.495 -99.200 -91.000 TYR 60 0.840 -9.174 31.610 -38.675 -99.200 -91.000 PHE 72 1.000 -16.489 14.965 -44.985 -99.200 -91.000 HIS 79 0.900 -29.400 -3.758 -46.469 -99.200 -91.000 PHE 82 1.000 -28.753 -8.107 -49.773 -99.200 -91.000 TYR 91 0.840 -30.924 -13.074 -47.513 -99.200 -91.000 PHE 97 1.000 -35.848 -31.272 -39.077 -99.200 -91.000 PHE 104 1.000 -34.582 -23.036 -49.937 -99.200 -91.000 TYR 132 0.840 -28.875 -17.449 -56.046 -99.200 -91.000 TYR 153 0.840 -29.179 -21.862 -48.320 -99.200 -91.000 TYR 157 0.840 -31.087 -29.538 -36.915 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c3gA1 GLU 180 HA -0.01 -0.06 0.22 -0.75 4.29 3.68 1c3gA1 GLU 180 HB2 -0.01 0.00 0.03 -0.04 2.09 2.07 1c3gA1 GLU 180 HB3 -0.01 -0.07 0.00 -0.04 1.99 1.87 1c3gA1 GLU 180 HG2 -0.01 0.02 -0.43 -0.04 2.34 1.88 1c3gA1 GLU 180 HG3 -0.01 0.01 0.01 -0.04 2.34 2.31 1c3gA1 THR 181 H -0.01 0.13 0.12 -0.55 8.28 7.98 1c3gA1 THR 181 HA -0.01 0.19 0.91 -0.75 4.39 4.72 1c3gA1 THR 181 HB -0.01 -0.00 -0.10 -0.04 4.32 4.17 1c3gA1 THR 181 HG23 -0.00 0.00 -0.11 -0.04 1.22 1.07 1c3gA1 VAL 182 H -0.04 0.58 0.22 -0.55 8.24 8.45 1c3gA1 VAL 182 HA -0.04 0.16 0.96 -0.75 4.13 4.46 1c3gA1 VAL 182 HB -0.07 -0.01 0.15 -0.04 2.12 2.15 1c3gA1 VAL 182 HG13 -0.06 -0.00 -0.17 -0.04 0.97 0.69 1c3gA1 VAL 182 HG23 -0.02 0.00 -0.16 -0.04 0.95 0.73 1c3gA1 GLN 183 H -0.05 0.18 0.09 -0.55 8.47 8.15 1c3gA1 GLN 183 HA -0.10 0.38 0.93 -0.75 4.36 4.83 1c3gA1 GLN 183 HB2 -0.04 -0.03 0.12 -0.04 2.15 2.16 1c3gA1 GLN 183 HB3 -0.03 0.04 -0.06 -0.04 2.02 1.93 1c3gA1 GLN 183 HG2 -0.03 -0.01 -0.19 -0.04 2.40 2.13 1c3gA1 GLN 183 HG3 -0.03 -0.01 -0.07 -0.04 2.39 2.25 1c3gA1 GLN 183 HE21 -0.01 0.00 -0.04 -0.04 6.97 6.88 1c3gA1 GLN 183 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.60 1c3gA1 VAL 184 H -0.20 0.68 0.27 -0.55 8.24 8.45 1c3gA1 VAL 184 HA -0.07 0.14 0.91 -0.75 4.13 4.36 1c3gA1 VAL 184 HB -0.38 -0.05 -0.04 -0.04 2.12 1.62 1c3gA1 VAL 184 HG13 -0.01 0.04 -0.13 -0.04 0.97 0.83 1c3gA1 VAL 184 HG23 -0.22 0.01 -0.21 -0.04 0.95 0.49 1c3gA1 ASN 185 H -0.02 0.14 0.13 -0.55 8.53 8.23 1c3gA1 ASN 185 HA 0.03 0.14 0.57 -0.75 4.76 4.75 1c3gA1 ASN 185 HB2 -0.01 -0.02 0.16 -0.04 2.88 2.97 1c3gA1 ASN 185 HB3 0.01 0.01 -0.06 -0.04 2.79 2.71 1c3gA1 ASN 185 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.97 1c3gA1 ASN 185 HD22 -0.01 -0.01 0.03 -0.04 7.74 7.72 1c3gA1 LEU 186 H 0.08 0.73 0.17 -0.55 8.37 8.80 1c3gA1 LEU 186 HA -0.00 0.25 0.92 -0.75 4.35 4.76 1c3gA1 LEU 186 HB2 0.26 -0.01 -0.17 -0.04 1.64 1.68 1c3gA1 LEU 186 HB3 0.15 -0.06 -0.12 -0.04 1.64 1.57 1c3gA1 LEU 186 HG 0.09 -0.03 -0.26 -0.04 1.64 1.39 1c3gA1 LEU 186 HD13 -0.17 0.03 -0.10 -0.04 0.93 0.66 1c3gA1 LEU 186 HD23 0.12 -0.01 -0.15 -0.04 0.89 0.81 1c3gA1 PRO 187 HA 0.03 0.13 0.53 -0.51 4.44 4.62 1c3gA1 PRO 187 HB2 -0.01 -0.00 0.10 -0.04 2.28 2.32 1c3gA1 PRO 187 HB3 0.00 -0.01 0.00 -0.04 2.02 1.97 1c3gA1 PRO 187 HG2 -0.03 0.03 0.03 -0.04 2.03 2.02 1c3gA1 PRO 187 HG3 -0.01 -0.01 -0.10 -0.04 2.03 1.88 1c3gA1 PRO 187 HD2 -0.08 0.07 0.18 -0.04 3.68 3.81 1c3gA1 PRO 187 HD3 -0.03 0.54 0.02 -0.04 3.65 4.14 1c3gA1 VAL 188 H 0.06 0.76 0.55 -0.55 8.24 9.06 1c3gA1 VAL 188 HA 0.05 0.17 0.84 -0.75 4.13 4.44 1c3gA1 VAL 188 HB 0.09 -0.10 0.10 -0.04 2.12 2.17 1c3gA1 VAL 188 HG13 0.08 0.01 -0.20 -0.04 0.97 0.82 1c3gA1 VAL 188 HG23 0.12 0.04 -0.07 -0.04 0.95 1.00 1c3gA1 SER 189 H 0.07 0.12 0.19 -0.55 8.46 8.28 1c3gA1 SER 189 HA 0.09 0.27 0.87 -0.75 4.49 4.97 1c3gA1 SER 189 HB2 0.09 0.00 0.15 -0.04 3.95 4.16 1c3gA1 SER 189 HB3 0.05 0.13 0.06 -0.04 3.93 4.12 1c3gA1 LEU 190 H 0.20 0.26 0.14 -0.55 8.37 8.42 1c3gA1 LEU 190 HA 0.13 0.14 0.36 -0.75 4.35 4.23 1c3gA1 LEU 190 HB2 0.18 -0.02 0.05 -0.04 1.64 1.81 1c3gA1 LEU 190 HB3 0.06 0.07 -0.02 -0.04 1.64 1.71 1c3gA1 LEU 190 HG 0.19 0.04 0.06 -0.04 1.64 1.89 1c3gA1 LEU 190 HD13 0.05 0.01 -0.09 -0.04 0.93 0.86 1c3gA1 LEU 190 HD23 0.09 0.01 -0.07 -0.04 0.89 0.88 1c3gA1 GLU 191 H 0.17 0.01 -0.20 -0.55 8.60 8.03 1c3gA1 GLU 191 HA 0.11 0.24 0.40 -0.75 4.29 4.28 1c3gA1 GLU 191 HB2 0.10 -0.12 0.07 -0.04 2.09 2.10 1c3gA1 GLU 191 HB3 0.08 0.06 -0.06 -0.04 1.99 2.03 1c3gA1 GLU 191 HG2 0.08 0.03 0.01 -0.04 2.34 2.41 1c3gA1 GLU 191 HG3 0.06 0.22 0.05 -0.04 2.34 2.62 1c3gA1 ASP 192 H 0.10 0.01 -0.31 -0.55 8.40 7.66 1c3gA1 ASP 192 HA 0.06 0.09 0.45 -0.75 4.63 4.48 1c3gA1 ASP 192 HB2 0.08 0.08 0.20 -0.04 2.71 3.02 1c3gA1 ASP 192 HB3 0.06 0.08 -0.03 -0.04 2.70 2.76 1c3gA1 LEU 193 H 0.11 0.43 -0.08 -0.55 8.37 8.29 1c3gA1 LEU 193 HA 0.03 0.07 0.40 -0.75 4.35 4.09 1c3gA1 LEU 193 HB2 0.19 0.01 0.14 -0.04 1.64 1.94 1c3gA1 LEU 193 HB3 0.17 -0.06 -0.03 -0.04 1.64 1.67 1c3gA1 LEU 193 HG 0.16 0.41 -0.05 -0.04 1.64 2.11 1c3gA1 LEU 193 HD13 0.15 -0.05 -0.23 -0.04 0.93 0.76 1c3gA1 LEU 193 HD23 0.13 0.01 -0.08 -0.04 0.89 0.92 1c3gA1 PHE 194 H 0.20 0.18 -0.76 -0.55 8.34 7.40 1c3gA1 PHE 194 HA 0.01 0.07 0.71 -0.75 4.62 4.66 1c3gA1 PHE 194 HB2 -0.01 0.05 0.07 -0.04 3.15 3.22 1c3gA1 PHE 194 HB3 0.01 0.06 0.14 -0.04 3.06 3.23 1c3gA1 PHE 194 HD2 -0.03 -0.01 -0.12 -0.04 7.28 7.08 1c3gA1 PHE 194 HE2 -0.04 0.09 -0.03 -0.04 7.38 7.36 1c3gA1 PHE 194 HZ -0.03 -0.02 -0.05 -0.04 7.32 7.18 1c3gA1 VAL 195 H 0.13 0.27 -0.02 -0.55 8.24 8.08 1c3gA1 VAL 195 HA -0.09 0.17 0.75 -0.75 4.13 4.21 1c3gA1 VAL 195 HB 0.18 0.01 0.09 -0.04 2.12 2.36 1c3gA1 VAL 195 HG13 0.05 0.04 0.03 -0.04 0.97 1.06 1c3gA1 VAL 195 HG23 0.02 -0.01 0.03 -0.04 0.95 0.95 1c3gA1 GLY 196 H -0.04 0.08 -0.15 -0.55 8.43 7.77 1c3gA1 GLY 196 HA2 -0.18 -0.13 -0.33 -0.51 4.01 2.85 1c3gA1 GLY 196 HA3 -0.16 0.08 0.53 -0.51 4.01 3.95 1c3gA1 LYS 197 H -0.02 0.52 0.10 -0.55 8.42 8.46 1c3gA1 LYS 197 HA -0.03 0.05 0.31 -0.75 4.32 3.90 1c3gA1 LYS 197 HB2 0.02 0.04 0.25 -0.04 1.87 2.15 1c3gA1 LYS 197 HB3 0.01 -0.07 -0.11 -0.04 1.79 1.58 1c3gA1 LYS 197 HG2 0.01 0.05 0.06 -0.04 1.46 1.54 1c3gA1 LYS 197 HG3 0.03 -0.08 0.01 -0.04 1.46 1.38 1c3gA1 LYS 197 HD2 0.01 0.07 -0.06 -0.04 1.69 1.67 1c3gA1 LYS 197 HD3 -0.00 -0.25 0.17 -0.04 1.68 1.56 1c3gA1 LYS 197 HE2 0.01 0.05 0.06 -0.04 2.99 3.08 1c3gA1 LYS 197 HE3 0.01 0.00 0.03 -0.04 2.99 3.00 1c3gA1 LYS 198 H -0.02 0.12 0.17 -0.55 8.42 8.13 1c3gA1 LYS 198 HA -0.05 0.21 1.05 -0.75 4.32 4.78 1c3gA1 LYS 198 HB2 -0.05 0.06 0.04 -0.04 1.87 1.88 1c3gA1 LYS 198 HB3 -0.02 -0.06 0.15 -0.04 1.79 1.81 1c3gA1 LYS 198 HG2 -0.03 0.01 -0.46 -0.04 1.46 0.94 1c3gA1 LYS 198 HG3 -0.04 0.01 -0.19 -0.04 1.46 1.20 1c3gA1 LYS 198 HD2 -0.03 0.01 -0.06 -0.04 1.69 1.56 1c3gA1 LYS 198 HD3 -0.02 -0.03 -0.06 -0.04 1.68 1.52 1c3gA1 LYS 198 HE2 -0.03 -0.01 -0.16 -0.04 2.99 2.74 1c3gA1 LYS 198 HE3 -0.04 0.00 -0.13 -0.04 2.99 2.79 1c3gA1 LYS 199 H -0.00 0.82 0.38 -0.55 8.42 9.05 1c3gA1 LYS 199 HA 0.06 0.12 0.85 -0.75 4.32 4.59 1c3gA1 LYS 199 HB2 0.08 0.06 0.13 -0.04 1.87 2.10 1c3gA1 LYS 199 HB3 0.21 -0.02 -0.07 -0.04 1.79 1.86 1c3gA1 LYS 199 HG2 0.10 0.02 -0.08 -0.04 1.46 1.46 1c3gA1 LYS 199 HG3 0.11 0.02 0.01 -0.04 1.46 1.56 1c3gA1 LYS 199 HD2 0.05 -0.01 -0.31 -0.04 1.69 1.38 1c3gA1 LYS 199 HD3 0.06 -0.05 -0.08 -0.04 1.68 1.57 1c3gA1 LYS 199 HE2 0.04 -0.10 -0.08 -0.04 2.99 2.81 1c3gA1 LYS 199 HE3 0.05 0.02 0.00 -0.04 2.99 3.01 1c3gA1 SER 200 H 0.09 0.25 0.20 -0.55 8.46 8.45 1c3gA1 SER 200 HA -0.21 0.39 1.09 -0.75 4.49 5.00 1c3gA1 SER 200 HB2 -0.04 -0.00 -0.16 -0.04 3.95 3.70 1c3gA1 SER 200 HB3 -0.01 -0.03 0.09 -0.04 3.93 3.94 1c3gA1 PHE 201 H -0.63 0.72 0.40 -0.55 8.34 8.27 1c3gA1 PHE 201 HA -0.02 0.08 0.62 -0.75 4.62 4.56 1c3gA1 PHE 201 HB2 -0.00 0.00 0.13 -0.04 3.15 3.24 1c3gA1 PHE 201 HB3 -0.02 0.08 -0.12 -0.04 3.06 2.96 1c3gA1 PHE 201 HD2 -0.02 0.02 -0.46 -0.04 7.28 6.79 1c3gA1 PHE 201 HE2 -0.01 -0.02 -0.22 -0.04 7.38 7.09 1c3gA1 PHE 201 HZ -0.93 -0.02 -0.18 -0.04 7.32 6.15 1c3gA1 LYS 202 H 0.22 0.18 0.19 -0.55 8.42 8.45 1c3gA1 LYS 202 HA 0.01 0.38 1.03 -0.75 4.32 4.98 1c3gA1 LYS 202 HB2 0.05 0.03 -0.21 -0.04 1.87 1.69 1c3gA1 LYS 202 HB3 0.02 -0.02 -0.19 -0.04 1.79 1.56 1c3gA1 LYS 202 HG2 0.04 0.02 -0.07 -0.04 1.46 1.41 1c3gA1 LYS 202 HG3 0.08 -0.07 0.07 -0.04 1.46 1.50 1c3gA1 LYS 202 HD2 0.11 -0.01 0.00 -0.04 1.69 1.75 1c3gA1 LYS 202 HD3 0.06 0.01 -0.24 -0.04 1.68 1.47 1c3gA1 LYS 202 HE2 0.04 0.01 -0.03 -0.04 2.99 2.96 1c3gA1 LYS 202 HE3 0.06 -0.01 0.02 -0.04 2.99 3.02 1c3gA1 ILE 203 H 0.09 0.67 0.28 -0.55 8.25 8.74 1c3gA1 ILE 203 HA 0.14 0.14 0.93 -0.75 4.18 4.64 1c3gA1 ILE 203 HB 0.13 0.04 -0.07 -0.04 1.89 1.95 1c3gA1 ILE 203 HG12 0.62 0.02 -0.37 -0.04 1.49 1.72 1c3gA1 ILE 203 HG13 0.23 0.09 -0.13 -0.04 1.21 1.36 1c3gA1 ILE 203 HG23 0.12 -0.00 0.03 -0.04 0.93 1.03 1c3gA1 ILE 203 HD13 0.53 -0.01 -0.13 -0.04 0.88 1.23 1c3gA1 GLY 204 H 0.06 0.10 0.16 -0.55 8.43 8.20 1c3gA1 GLY 204 HA2 0.04 0.28 0.78 -0.51 4.01 4.59 1c3gA1 GLY 204 HA3 0.03 -0.02 0.35 -0.51 4.01 3.87 1c3gA1 ARG 205 H 0.03 0.65 0.23 -0.55 8.46 8.83 1c3gA1 ARG 205 HA 0.04 -0.00 0.52 -0.75 4.34 4.14 1c3gA1 ARG 205 HB2 0.05 0.16 -0.36 -0.04 1.90 1.71 1c3gA1 ARG 205 HB3 0.05 0.09 -0.19 -0.04 1.80 1.70 1c3gA1 ARG 205 HG2 0.04 -0.04 -0.22 -0.04 1.67 1.41 1c3gA1 ARG 205 HG3 0.04 -0.17 -0.14 -0.04 1.67 1.35 1c3gA1 ARG 205 HD2 0.05 -0.14 -0.28 -0.04 3.22 2.81 1c3gA1 ARG 205 HD3 0.07 0.29 -0.29 -0.04 3.22 3.24 1c3gA1 LYS 206 H 0.04 0.04 0.09 -0.55 8.42 8.04 1c3gA1 LYS 206 HA 0.02 0.22 0.73 -0.75 4.32 4.53 1c3gA1 LYS 206 HB2 0.07 -0.17 0.27 -0.04 1.87 2.00 1c3gA1 LYS 206 HB3 0.04 0.10 0.13 -0.04 1.79 2.02 1c3gA1 LYS 206 HG2 0.02 0.06 0.04 -0.04 1.46 1.54 1c3gA1 LYS 206 HG3 0.03 -0.08 0.11 -0.04 1.46 1.48 1c3gA1 LYS 206 HD2 0.04 -0.06 0.09 -0.04 1.69 1.71 1c3gA1 LYS 206 HD3 0.03 0.04 0.05 -0.04 1.68 1.76 1c3gA1 LYS 206 HE2 0.02 0.02 0.00 -0.04 2.99 2.99 1c3gA1 LYS 206 HE3 0.02 -0.02 0.02 -0.04 2.99 2.97 1c3gA1 GLY 207 H -0.00 0.34 0.10 -0.55 8.43 8.32 1c3gA1 GLY 207 HA2 -0.01 0.17 0.49 -0.51 4.01 4.14 1c3gA1 GLY 207 HA3 -0.03 0.01 0.23 -0.51 4.01 3.71 1c3gA1 PRO 208 HA -0.60 0.06 0.54 -0.51 4.44 3.93 1c3gA1 PRO 208 HB2 0.23 0.04 -0.04 -0.04 2.28 2.46 1c3gA1 PRO 208 HB3 -0.45 -0.01 0.06 -0.04 2.02 1.58 1c3gA1 PRO 208 HG2 -0.10 0.06 0.00 -0.04 2.03 1.94 1c3gA1 PRO 208 HG3 -0.97 0.06 -0.05 -0.04 2.03 1.03 1c3gA1 PRO 208 HD2 -0.08 0.10 0.12 -0.04 3.68 3.79 1c3gA1 PRO 208 HD3 -0.11 0.15 0.11 -0.04 3.65 3.77 1c3gA1 HIS 209 H -0.29 0.09 0.12 -0.55 8.41 7.79 1c3gA1 HIS 209 HA -0.06 -0.01 0.33 -0.75 4.63 4.14 1c3gA1 HIS 209 HB2 -0.06 0.19 0.12 -0.04 3.26 3.47 1c3gA1 HIS 209 HB3 -0.04 -0.00 0.10 -0.04 3.20 3.21 1c3gA1 HIS 209 HD2 -0.03 0.01 -0.02 -0.04 6.97 6.89 1c3gA1 HIS 209 HE1 -0.06 0.02 -0.06 -0.04 7.75 7.61 1c3gA1 GLY 210 H -0.03 0.03 -0.02 -0.55 8.43 7.86 1c3gA1 GLY 210 HA2 -0.00 0.01 0.27 -0.51 4.01 3.77 1c3gA1 GLY 210 HA3 0.01 -0.01 0.30 -0.51 4.01 3.80 1c3gA1 ALA 211 H -0.02 0.21 -0.35 -0.55 8.40 7.70 1c3gA1 ALA 211 HA -0.00 0.21 0.96 -0.75 4.34 4.75 1c3gA1 ALA 211 HB3 -0.02 0.01 -0.14 -0.04 1.41 1.23 1c3gA1 SER 212 H -0.00 0.24 0.11 -0.55 8.46 8.26 1c3gA1 SER 212 HA 0.01 0.14 0.94 -0.75 4.49 4.83 1c3gA1 SER 212 HB2 0.01 -0.01 0.19 -0.04 3.95 4.10 1c3gA1 SER 212 HB3 0.01 0.03 0.03 -0.04 3.93 3.96 1c3gA1 GLU 213 H 0.02 0.61 0.27 -0.55 8.60 8.95 1c3gA1 GLU 213 HA 0.01 0.17 0.87 -0.75 4.29 4.59 1c3gA1 GLU 213 HB2 0.02 0.12 -0.03 -0.04 2.09 2.17 1c3gA1 GLU 213 HB3 0.02 -0.04 0.04 -0.04 1.99 1.97 1c3gA1 GLU 213 HG2 -0.00 0.03 -0.09 -0.04 2.34 2.24 1c3gA1 GLU 213 HG3 -0.00 -0.16 -0.27 -0.04 2.34 1.87 1c3gA1 LYS 214 H 0.02 0.22 0.08 -0.55 8.42 8.18 1c3gA1 LYS 214 HA 0.04 0.30 0.78 -0.75 4.32 4.69 1c3gA1 LYS 214 HB2 0.02 -0.04 0.03 -0.04 1.87 1.84 1c3gA1 LYS 214 HB3 0.03 -0.02 -0.13 -0.04 1.79 1.63 1c3gA1 LYS 214 HG2 0.03 0.00 -0.16 -0.04 1.46 1.29 1c3gA1 LYS 214 HG3 0.02 0.01 -0.47 -0.04 1.46 0.98 1c3gA1 LYS 214 HD2 0.03 -0.01 -0.15 -0.04 1.69 1.52 1c3gA1 LYS 214 HD3 0.03 -0.02 -0.12 -0.04 1.68 1.53 1c3gA1 LYS 214 HE2 0.02 0.02 -0.10 -0.04 2.99 2.88 1c3gA1 LYS 214 HE3 0.02 -0.01 -0.08 -0.04 2.99 2.88 1c3gA1 THR 215 H 0.04 0.56 0.22 -0.55 8.28 8.55 1c3gA1 THR 215 HA 0.01 0.09 0.87 -0.75 4.39 4.61 1c3gA1 THR 215 HB 0.03 -0.01 0.04 -0.04 4.32 4.34 1c3gA1 THR 215 HG23 0.05 0.05 0.03 -0.04 1.22 1.30 1c3gA1 GLN 216 H -0.02 0.12 0.21 -0.55 8.47 8.23 1c3gA1 GLN 216 HA -0.11 0.15 0.67 -0.75 4.36 4.31 1c3gA1 GLN 216 HB2 -0.04 -0.03 0.15 -0.04 2.15 2.20 1c3gA1 GLN 216 HB3 -0.07 0.00 -0.04 -0.04 2.02 1.87 1c3gA1 GLN 216 HG2 -0.05 -0.01 -0.11 -0.04 2.40 2.18 1c3gA1 GLN 216 HG3 -0.03 -0.02 -0.04 -0.04 2.39 2.26 1c3gA1 GLN 216 HE21 -0.06 -0.01 -0.12 -0.04 6.97 6.74 1c3gA1 GLN 216 HE22 -0.04 -0.02 -0.13 -0.04 7.69 7.46 1c3gA1 ILE 217 H -0.44 0.83 0.45 -0.55 8.25 8.54 1c3gA1 ILE 217 HA -0.30 0.17 0.96 -0.75 4.18 4.26 1c3gA1 ILE 217 HB -1.46 -0.03 0.01 -0.04 1.89 0.38 1c3gA1 ILE 217 HG12 -0.21 0.06 -0.40 -0.04 1.49 0.90 1c3gA1 ILE 217 HG13 -0.03 -0.05 -0.15 -0.04 1.21 0.93 1c3gA1 ILE 217 HG23 -1.12 -0.01 -0.23 -0.04 0.93 -0.47 1c3gA1 ILE 217 HD13 -0.27 0.09 -0.08 -0.04 0.88 0.57 1c3gA1 ASP 218 H -0.14 0.25 0.13 -0.55 8.40 8.10 1c3gA1 ASP 218 HA -0.21 0.38 1.17 -0.75 4.63 5.22 1c3gA1 ASP 218 HB2 -0.04 -0.03 0.10 -0.04 2.71 2.70 1c3gA1 ASP 218 HB3 -0.05 0.02 -0.04 -0.04 2.70 2.59 1c3gA1 ILE 219 H -0.08 0.76 0.28 -0.55 8.25 8.66 1c3gA1 ILE 219 HA 0.08 0.18 0.99 -0.75 4.18 4.67 1c3gA1 ILE 219 HB 0.03 -0.05 0.06 -0.04 1.89 1.90 1c3gA1 ILE 219 HG12 0.21 0.07 -0.10 -0.04 1.49 1.62 1c3gA1 ILE 219 HG13 -0.25 -0.07 -0.42 -0.04 1.21 0.43 1c3gA1 ILE 219 HG23 0.16 -0.01 -0.30 -0.04 0.93 0.75 1c3gA1 ILE 219 HD13 -0.35 -0.00 -0.13 -0.04 0.88 0.35 1c3gA1 GLN 220 H -0.03 0.20 0.07 -0.55 8.47 8.16 1c3gA1 GLN 220 HA -0.11 0.11 0.81 -0.75 4.36 4.41 1c3gA1 GLN 220 HB2 -0.07 -0.06 0.04 -0.04 2.15 2.02 1c3gA1 GLN 220 HB3 -0.14 -0.03 0.17 -0.04 2.02 1.99 1c3gA1 GLN 220 HG2 -0.11 -0.06 -0.03 -0.04 2.40 2.16 1c3gA1 GLN 220 HG3 -0.18 0.25 -0.19 -0.04 2.39 2.23 1c3gA1 GLN 220 HE21 -0.05 -0.05 -0.04 -0.04 6.97 6.79 1c3gA1 GLN 220 HE22 -0.06 -0.04 -0.04 -0.04 7.69 7.51 1c3gA1 LEU 221 H -0.17 0.43 0.17 -0.55 8.37 8.25 1c3gA1 LEU 221 HA -0.99 -0.05 0.38 -0.75 4.35 2.94 1c3gA1 LEU 221 HB2 -0.13 0.42 -0.07 -0.04 1.64 1.82 1c3gA1 LEU 221 HB3 -0.16 -0.05 -0.19 -0.04 1.64 1.19 1c3gA1 LEU 221 HG 0.20 -0.02 -0.11 -0.04 1.64 1.67 1c3gA1 LEU 221 HD13 0.06 0.01 -0.15 -0.04 0.93 0.81 1c3gA1 LEU 221 HD23 0.06 -0.03 -0.22 -0.04 0.89 0.66 1c3gA1 LYS 222 H -2.33 0.05 0.16 -0.55 8.42 5.75 1c3gA1 LYS 222 HA -0.44 0.24 0.77 -0.75 4.32 4.13 1c3gA1 LYS 222 HB2 -1.23 -0.11 0.11 -0.04 1.87 0.60 1c3gA1 LYS 222 HB3 -0.27 0.13 0.02 -0.04 1.79 1.63 1c3gA1 LYS 222 HG2 -0.30 0.03 -0.00 -0.04 1.46 1.15 1c3gA1 LYS 222 HG3 -0.73 0.03 0.00 -0.04 1.46 0.73 1c3gA1 LYS 222 HD2 0.36 -0.06 0.03 -0.04 1.69 1.98 1c3gA1 LYS 222 HD3 0.04 0.06 0.02 -0.04 1.68 1.77 1c3gA1 LYS 222 HE2 0.10 -0.04 0.02 -0.04 2.99 3.03 1c3gA1 LYS 222 HE3 -0.03 0.00 0.01 -0.04 2.99 2.94 1c3gA1 PRO 223 HA -0.13 0.01 0.06 -0.51 4.44 3.87 1c3gA1 PRO 223 HB2 -0.15 -0.05 -0.03 -0.04 2.28 2.01 1c3gA1 PRO 223 HB3 -0.26 0.29 -0.09 -0.04 2.02 1.91 1c3gA1 PRO 223 HG2 -0.14 -0.01 -0.06 -0.04 2.03 1.78 1c3gA1 PRO 223 HG3 -0.15 0.13 -0.99 -0.04 2.03 0.98 1c3gA1 PRO 223 HD2 -0.16 0.05 0.14 -0.04 3.68 3.67 1c3gA1 PRO 223 HD3 -0.20 0.24 0.25 -0.04 3.65 3.90 1c3gA1 GLY 224 H -0.02 0.95 0.49 -0.55 8.43 9.30 1c3gA1 GLY 224 HA2 0.04 -0.01 0.38 -0.51 4.01 3.90 1c3gA1 GLY 224 HA3 0.04 0.08 0.40 -0.51 4.01 4.01 1c3gA1 TRP 225 H 0.26 0.42 -0.05 -0.55 7.97 8.06 1c3gA1 TRP 225 HA 0.01 -0.04 0.44 -0.75 4.62 4.26 1c3gA1 TRP 225 HB2 0.01 0.08 0.15 -0.04 3.23 3.44 1c3gA1 TRP 225 HB3 0.02 -0.02 -0.03 -0.04 3.23 3.16 1c3gA1 TRP 225 HD1 -0.00 0.08 -0.10 -0.04 7.22 7.16 1c3gA1 TRP 225 HE1 0.00 0.02 0.02 -0.04 10.20 10.20 1c3gA1 TRP 225 HE3 0.04 -0.01 -0.05 -0.04 7.59 7.53 1c3gA1 TRP 225 HZ2 0.01 0.00 0.02 -0.04 7.44 7.44 1c3gA1 TRP 225 HZ3 0.06 -0.04 -0.16 -0.04 7.13 6.95 1c3gA1 TRP 225 HH2 0.04 -0.01 -0.05 -0.04 7.19 7.13 1c3gA1 LYS 226 H -0.07 0.03 0.17 -0.55 8.42 8.00 1c3gA1 LYS 226 HA 0.07 0.22 0.85 -0.75 4.32 4.71 1c3gA1 LYS 226 HB2 -0.05 -0.00 0.10 -0.04 1.87 1.87 1c3gA1 LYS 226 HB3 0.00 -0.12 0.21 -0.04 1.79 1.83 1c3gA1 LYS 226 HG2 0.05 0.18 -0.13 -0.04 1.46 1.51 1c3gA1 LYS 226 HG3 0.01 0.02 0.03 -0.04 1.46 1.49 1c3gA1 LYS 226 HD2 -0.01 -0.04 0.03 -0.04 1.69 1.62 1c3gA1 LYS 226 HD3 0.01 -0.08 0.05 -0.04 1.68 1.62 1c3gA1 LYS 226 HE2 0.03 0.20 -0.10 -0.04 2.99 3.08 1c3gA1 LYS 226 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 1c3gA1 ALA 227 H 0.02 0.08 0.15 -0.55 8.40 8.10 1c3gA1 ALA 227 HA 0.03 0.23 0.48 -0.75 4.34 4.32 1c3gA1 ALA 227 HB3 0.02 -0.02 0.13 -0.04 1.41 1.50 1c3gA1 GLY 228 H -0.00 0.72 0.21 -0.55 8.43 8.81 1c3gA1 GLY 228 HA2 -0.02 -0.03 0.28 -0.51 4.01 3.72 1c3gA1 GLY 228 HA3 -0.04 0.06 0.40 -0.51 4.01 3.92 1c3gA1 THR 229 H -0.13 0.26 -0.57 -0.55 8.28 7.30 1c3gA1 THR 229 HA -0.21 0.05 0.55 -0.75 4.39 4.02 1c3gA1 THR 229 HB -0.52 -0.01 0.08 -0.04 4.32 3.83 1c3gA1 THR 229 HG23 -0.31 -0.02 -0.01 -0.04 1.22 0.83 1c3gA1 LYS 230 H -0.17 0.08 0.21 -0.55 8.42 7.99 1c3gA1 LYS 230 HA 0.01 0.51 1.03 -0.75 4.32 5.12 1c3gA1 LYS 230 HB2 -0.03 -0.05 0.05 -0.04 1.87 1.81 1c3gA1 LYS 230 HB3 0.03 -0.09 -0.00 -0.04 1.79 1.68 1c3gA1 LYS 230 HG2 -0.01 0.01 -0.19 -0.04 1.46 1.23 1c3gA1 LYS 230 HG3 -0.05 0.14 -0.07 -0.04 1.46 1.43 1c3gA1 LYS 230 HD2 -0.03 -0.02 -0.00 -0.04 1.69 1.59 1c3gA1 LYS 230 HD3 -0.01 -0.05 -0.07 -0.04 1.68 1.50 1c3gA1 LYS 230 HE2 -0.02 -0.02 -0.08 -0.04 2.99 2.83 1c3gA1 LYS 230 HE3 -0.03 0.09 -0.00 -0.04 2.99 3.01 1c3gA1 ILE 231 H 0.19 0.30 0.08 -0.55 8.25 8.28 1c3gA1 ILE 231 HA 0.15 0.13 0.68 -0.75 4.18 4.39 1c3gA1 ILE 231 HB 0.45 -0.09 0.15 -0.04 1.89 2.37 1c3gA1 ILE 231 HG12 0.39 0.10 -0.06 -0.04 1.49 1.88 1c3gA1 ILE 231 HG13 0.17 -0.04 -0.81 -0.04 1.21 0.49 1c3gA1 ILE 231 HG23 0.32 0.01 -0.08 -0.04 0.93 1.13 1c3gA1 ILE 231 HD13 0.64 -0.02 -0.14 -0.04 0.88 1.32 1c3gA1 THR 232 H 0.11 0.13 0.08 -0.55 8.28 8.05 1c3gA1 THR 232 HA 0.25 0.27 0.90 -0.75 4.39 5.06 1c3gA1 THR 232 HB 0.08 0.02 -0.06 -0.04 4.32 4.32 1c3gA1 THR 232 HG23 0.05 -0.02 -0.03 -0.04 1.22 1.18 1c3gA1 TYR 233 H 0.37 0.75 0.32 -0.55 8.29 9.19 1c3gA1 TYR 233 HA 0.09 0.13 0.83 -0.75 4.56 4.86 1c3gA1 TYR 233 HB2 0.22 -0.09 0.18 -0.04 3.06 3.33 1c3gA1 TYR 233 HB3 0.11 0.09 0.01 -0.04 2.98 3.15 1c3gA1 TYR 233 HD2 0.21 0.05 -0.15 -0.04 7.15 7.22 1c3gA1 TYR 233 HE2 0.02 -0.01 -0.04 -0.04 6.85 6.78 1c3gA1 LYS 234 H 0.04 0.17 0.02 -0.55 8.42 8.10 1c3gA1 LYS 234 HA 0.06 -0.08 0.42 -0.75 4.32 3.96 1c3gA1 LYS 234 HB2 0.02 0.01 0.14 -0.04 1.87 2.00 1c3gA1 LYS 234 HB3 0.03 0.06 -0.04 -0.04 1.79 1.80 1c3gA1 LYS 234 HG2 0.02 -0.02 0.00 -0.04 1.46 1.42 1c3gA1 LYS 234 HG3 0.01 0.02 0.02 -0.04 1.46 1.47 1c3gA1 LYS 234 HD2 0.01 0.04 0.02 -0.04 1.69 1.72 1c3gA1 LYS 234 HD3 0.02 -0.08 0.08 -0.04 1.68 1.66 1c3gA1 LYS 234 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1c3gA1 LYS 234 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 1c3gA1 ASN 235 H 0.04 0.02 0.13 -0.55 8.53 8.18 1c3gA1 ASN 235 HA 0.04 0.13 0.10 -0.75 4.76 4.28 1c3gA1 ASN 235 HB2 0.03 0.01 -0.16 -0.04 2.88 2.71 1c3gA1 ASN 235 HB3 0.03 -0.03 0.11 -0.04 2.79 2.86 1c3gA1 ASN 235 HD21 -0.00 0.02 0.05 -0.04 7.03 7.05 1c3gA1 ASN 235 HD22 0.01 -0.08 -0.03 -0.04 7.74 7.60 1c3gA1 GLN 236 H 0.06 0.19 0.13 -0.55 8.47 8.30 1c3gA1 GLN 236 HA 0.08 0.08 0.45 -0.75 4.36 4.22 1c3gA1 GLN 236 HB2 0.13 0.23 -0.42 -0.04 2.15 2.05 1c3gA1 GLN 236 HB3 0.12 -0.08 -0.11 -0.04 2.02 1.92 1c3gA1 GLN 236 HG2 0.08 -0.07 0.03 -0.04 2.40 2.40 1c3gA1 GLN 236 HG3 0.08 -0.02 0.14 -0.04 2.39 2.55 1c3gA1 GLN 236 HE21 0.11 -0.01 0.04 -0.04 6.97 7.08 1c3gA1 GLN 236 HE22 0.05 -0.05 0.01 -0.04 7.69 7.66 1c3gA1 GLY 237 H 0.05 0.26 0.15 -0.55 8.43 8.35 1c3gA1 GLY 237 HA2 0.04 0.18 0.70 -0.51 4.01 4.42 1c3gA1 GLY 237 HA3 0.03 -0.06 0.35 -0.51 4.01 3.82 1c3gA1 ASP 238 H 0.03 0.06 0.16 -0.55 8.40 8.10 1c3gA1 ASP 238 HA 0.07 0.05 0.46 -0.75 4.63 4.46 1c3gA1 ASP 238 HB2 0.03 -0.02 0.11 -0.04 2.71 2.79 1c3gA1 ASP 238 HB3 0.06 -0.00 0.20 -0.04 2.70 2.91 1c3gA1 TYR 239 H 0.15 0.10 0.17 -0.55 8.29 8.16 1c3gA1 TYR 239 HA 0.01 0.37 1.31 -0.75 4.56 5.49 1c3gA1 TYR 239 HB2 0.02 0.24 -0.13 -0.04 3.06 3.15 1c3gA1 TYR 239 HB3 0.01 -0.07 0.09 -0.04 2.98 2.96 1c3gA1 TYR 239 HD2 0.01 0.03 -0.17 -0.04 7.15 6.98 1c3gA1 TYR 239 HE2 -0.00 0.00 -0.12 -0.04 6.85 6.69 1c3gA1 ASN 240 H -0.27 0.52 0.15 -0.55 8.53 8.38 1c3gA1 ASN 240 HA -0.36 -0.03 0.23 -0.75 4.76 3.85 1c3gA1 ASN 240 HB2 0.01 0.24 0.22 -0.04 2.88 3.31 1c3gA1 ASN 240 HB3 -0.03 -0.17 0.41 -0.04 2.79 2.96 1c3gA1 ASN 240 HD21 0.13 -0.08 0.05 -0.04 7.03 7.08 1c3gA1 ASN 240 HD22 0.07 -0.02 0.14 -0.04 7.74 7.89 1c3gA1 PRO 241 HA -0.05 0.14 0.56 -0.51 4.44 4.59 1c3gA1 PRO 241 HB2 -0.05 0.03 0.21 -0.04 2.28 2.43 1c3gA1 PRO 241 HB3 -0.04 0.06 0.10 -0.04 2.02 2.09 1c3gA1 PRO 241 HG2 -0.07 0.10 0.07 -0.04 2.03 2.08 1c3gA1 PRO 241 HG3 -0.05 0.07 -0.00 -0.04 2.03 2.00 1c3gA1 PRO 241 HD2 -0.18 0.11 0.11 -0.04 3.68 3.67 1c3gA1 PRO 241 HD3 -0.10 0.08 -0.16 -0.04 3.65 3.42 1c3gA1 GLN 242 H -0.05 1.16 -0.00 -0.55 8.47 9.03 1c3gA1 GLN 242 HA -0.03 -0.01 0.22 -0.75 4.36 3.79 1c3gA1 GLN 242 HB2 -0.02 0.05 -0.20 -0.04 2.15 1.93 1c3gA1 GLN 242 HB3 -0.02 -0.02 0.20 -0.04 2.02 2.14 1c3gA1 GLN 242 HG2 -0.01 -0.02 0.08 -0.04 2.40 2.41 1c3gA1 GLN 242 HG3 -0.02 0.03 0.05 -0.04 2.39 2.42 1c3gA1 GLN 242 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.91 1c3gA1 GLN 242 HE22 -0.01 0.01 0.02 -0.04 7.69 7.67 1c3gA1 THR 243 H -0.13 -0.09 -1.14 -0.55 8.28 6.37 1c3gA1 THR 243 HA -0.05 -0.01 0.42 -0.75 4.39 3.99 1c3gA1 THR 243 HB -0.06 0.10 -0.08 -0.04 4.32 4.24 1c3gA1 THR 243 HG23 -0.04 -0.02 -0.20 -0.04 1.22 0.92 1c3gA1 GLY 244 H -0.06 0.13 0.02 -0.55 8.43 7.97 1c3gA1 GLY 244 HA2 -0.44 0.00 0.25 -0.51 4.01 3.31 1c3gA1 GLY 244 HA3 -0.01 0.02 0.36 -0.51 4.01 3.88 1c3gA1 ARG 245 H -0.56 0.06 0.18 -0.55 8.46 7.58 1c3gA1 ARG 245 HA -0.09 0.15 0.79 -0.75 4.34 4.44 1c3gA1 ARG 245 HB2 -0.13 0.25 0.06 -0.04 1.90 2.04 1c3gA1 ARG 245 HB3 -0.09 -0.01 0.05 -0.04 1.80 1.71 1c3gA1 ARG 245 HG2 -0.04 -0.03 0.03 -0.04 1.67 1.58 1c3gA1 ARG 245 HG3 -0.03 -0.04 0.14 -0.04 1.67 1.71 1c3gA1 ARG 245 HD2 -0.05 0.54 0.01 -0.04 3.22 3.68 1c3gA1 ARG 245 HD3 -0.05 -0.04 -0.24 -0.04 3.22 2.84 1c3gA1 ARG 246 H -0.03 0.20 0.19 -0.55 8.46 8.27 1c3gA1 ARG 246 HA -0.01 0.32 1.04 -0.75 4.34 4.93 1c3gA1 ARG 246 HB2 0.05 -0.14 -0.14 -0.04 1.90 1.63 1c3gA1 ARG 246 HB3 0.06 -0.04 -0.07 -0.04 1.80 1.71 1c3gA1 ARG 246 HG2 0.18 0.24 -0.16 -0.04 1.67 1.90 1c3gA1 ARG 246 HG3 0.14 -0.22 -0.39 -0.04 1.67 1.17 1c3gA1 ARG 246 HD2 0.09 -0.05 -0.20 -0.04 3.22 3.02 1c3gA1 ARG 246 HD3 0.09 0.12 -0.30 -0.04 3.22 3.09 1c3gA1 LYS 247 H 0.02 0.21 -0.07 -0.55 8.42 8.02 1c3gA1 LYS 247 HA -0.00 0.20 0.51 -0.75 4.32 4.27 1c3gA1 LYS 247 HB2 0.01 -0.19 0.04 -0.04 1.87 1.69 1c3gA1 LYS 247 HB3 -0.00 0.19 -0.02 -0.04 1.79 1.92 1c3gA1 LYS 247 HG2 -0.01 0.10 -0.08 -0.04 1.46 1.44 1c3gA1 LYS 247 HG3 0.01 -0.08 -0.10 -0.04 1.46 1.25 1c3gA1 LYS 247 HD2 0.01 -0.12 -0.01 -0.04 1.69 1.52 1c3gA1 LYS 247 HD3 -0.00 0.08 -0.11 -0.04 1.68 1.60 1c3gA1 LYS 247 HE2 -0.00 0.05 -0.09 -0.04 2.99 2.91 1c3gA1 LYS 247 HE3 0.01 -0.06 -0.07 -0.04 2.99 2.83 1c3gA1 THR 248 H 0.01 0.47 0.34 -0.55 8.28 8.55 1c3gA1 THR 248 HA 0.05 0.07 0.75 -0.75 4.39 4.50 1c3gA1 THR 248 HB 0.05 0.07 -0.05 -0.04 4.32 4.35 1c3gA1 THR 248 HG23 0.02 -0.23 0.17 -0.04 1.22 1.14 1c3gA1 LEU 249 H 0.09 0.61 0.25 -0.55 8.37 8.78 1c3gA1 LEU 249 HA -0.10 0.17 0.94 -0.75 4.35 4.61 1c3gA1 LEU 249 HB2 0.08 0.08 0.12 -0.04 1.64 1.88 1c3gA1 LEU 249 HB3 -0.28 0.00 -0.05 -0.04 1.64 1.27 1c3gA1 LEU 249 HG -0.22 -0.00 -0.08 -0.04 1.64 1.30 1c3gA1 LEU 249 HD13 -0.05 -0.00 -0.17 -0.04 0.93 0.66 1c3gA1 LEU 249 HD23 0.06 0.00 -0.22 -0.04 0.89 0.69 1c3gA1 GLN 250 H -0.21 0.96 0.32 -0.55 8.47 9.00 1c3gA1 GLN 250 HA 0.08 0.14 0.87 -0.75 4.36 4.70 1c3gA1 GLN 250 HB2 -0.00 -0.04 -0.22 -0.04 2.15 1.84 1c3gA1 GLN 250 HB3 -0.05 -0.02 -0.06 -0.04 2.02 1.85 1c3gA1 GLN 250 HG2 0.02 0.05 -0.38 -0.04 2.40 2.05 1c3gA1 GLN 250 HG3 0.05 -0.06 -0.14 -0.04 2.39 2.21 1c3gA1 GLN 250 HE21 -0.01 0.01 -0.11 -0.04 6.97 6.82 1c3gA1 GLN 250 HE22 -0.01 -0.03 -0.15 -0.04 7.69 7.45 1c3gA1 PHE 251 H 0.37 0.43 0.03 -0.55 8.34 8.63 1c3gA1 PHE 251 HA 0.06 0.31 0.80 -0.75 4.62 5.04 1c3gA1 PHE 251 HB2 0.18 0.01 0.08 -0.04 3.15 3.37 1c3gA1 PHE 251 HB3 0.12 0.01 -0.08 -0.04 3.06 3.07 1c3gA1 PHE 251 HD2 0.14 0.21 -0.06 -0.04 7.28 7.53 1c3gA1 PHE 251 HE2 -0.04 0.01 -0.13 -0.04 7.38 7.18 1c3gA1 PHE 251 HZ -0.04 0.03 -0.14 -0.04 7.32 7.13 1c3gA1 VAL 252 H 0.11 0.63 0.26 -0.55 8.24 8.69 1c3gA1 VAL 252 HA 0.05 0.31 0.72 -0.75 4.13 4.45 1c3gA1 VAL 252 HB 0.02 -0.08 0.02 -0.04 2.12 2.03 1c3gA1 VAL 252 HG13 -0.00 0.03 -0.19 -0.04 0.97 0.77 1c3gA1 VAL 252 HG23 0.00 0.02 -0.28 -0.04 0.95 0.65 1c3gA1 ILE 253 H 0.04 0.71 0.10 -0.55 8.25 8.55 1c3gA1 ILE 253 HA 0.11 0.12 0.48 -0.75 4.18 4.14 1c3gA1 ILE 253 HB 0.02 0.00 0.18 -0.04 1.89 2.06 1c3gA1 ILE 253 HG12 0.41 -0.02 -0.07 -0.04 1.49 1.77 1c3gA1 ILE 253 HG13 0.23 -0.02 -0.04 -0.04 1.21 1.34 1c3gA1 ILE 253 HG23 0.13 -0.03 -0.33 -0.04 0.93 0.66 1c3gA1 ILE 253 HD13 0.14 -0.03 -0.11 -0.04 0.88 0.84 1c3gA1 GLN 254 H 0.06 0.95 0.40 -0.55 8.47 9.34 1c3gA1 GLN 254 HA 0.04 0.05 0.83 -0.75 4.36 4.52 1c3gA1 GLN 254 HB2 0.03 -0.05 -0.20 -0.04 2.15 1.89 1c3gA1 GLN 254 HB3 0.02 0.01 -0.01 -0.04 2.02 2.00 1c3gA1 GLN 254 HG2 0.03 0.13 -0.12 -0.04 2.40 2.40 1c3gA1 GLN 254 HG3 0.02 -0.04 -0.09 -0.04 2.39 2.23 1c3gA1 GLN 254 HE21 0.01 -0.01 -0.05 -0.04 6.97 6.88 1c3gA1 GLN 254 HE22 0.01 -0.02 -0.05 -0.04 7.69 7.58 1c3gA1 GLU 255 H 0.04 0.15 0.11 -0.55 8.60 8.36 1c3gA1 GLU 255 HA 0.07 0.30 1.22 -0.75 4.29 5.13 1c3gA1 GLU 255 HB2 0.09 0.04 -0.04 -0.04 2.09 2.14 1c3gA1 GLU 255 HB3 0.08 0.02 -0.17 -0.04 1.99 1.88 1c3gA1 GLU 255 HG2 0.05 -0.09 0.14 -0.04 2.34 2.40 1c3gA1 GLU 255 HG3 0.06 0.03 0.03 -0.04 2.34 2.42 1c3gA1 LYS 256 H 0.05 0.85 0.33 -0.55 8.42 9.10 1c3gA1 LYS 256 HA 0.03 -0.01 0.41 -0.75 4.32 3.99 1c3gA1 LYS 256 HB2 0.04 -0.08 -0.03 -0.04 1.87 1.76 1c3gA1 LYS 256 HB3 0.02 0.10 0.00 -0.04 1.79 1.86 1c3gA1 LYS 256 HG2 0.01 -0.00 -0.01 -0.04 1.46 1.42 1c3gA1 LYS 256 HG3 0.02 -0.04 -0.13 -0.04 1.46 1.27 1c3gA1 LYS 256 HD2 0.00 0.01 -0.07 -0.04 1.69 1.60 1c3gA1 LYS 256 HD3 0.00 0.04 -0.10 -0.04 1.68 1.58 1c3gA1 LYS 256 HE2 0.03 -0.04 -0.54 -0.04 2.99 2.40 1c3gA1 LYS 256 HE3 0.03 -0.09 -0.27 -0.04 2.99 2.61 1c3gA1 SER 257 H 0.03 0.06 0.17 -0.55 8.46 8.17 1c3gA1 SER 257 HA 0.07 0.09 0.55 -0.75 4.49 4.45 1c3gA1 SER 257 HB2 0.02 -0.05 0.11 -0.04 3.95 3.98 1c3gA1 SER 257 HB3 0.03 0.09 -0.00 -0.04 3.93 4.01 1c3gA1 HIS 258 H 0.17 0.27 0.25 -0.55 8.41 8.55 1c3gA1 HIS 258 HA 0.03 0.15 0.82 -0.75 4.63 4.88 1c3gA1 HIS 258 HB2 0.10 0.02 0.15 -0.04 3.26 3.50 1c3gA1 HIS 258 HB3 0.11 0.17 0.26 -0.04 3.20 3.69 1c3gA1 HIS 258 HD2 0.10 -0.20 0.07 -0.04 6.97 6.90 1c3gA1 HIS 258 HE1 0.03 0.10 0.01 -0.04 7.75 7.85 1c3gA1 PRO 259 HA -0.00 0.11 0.42 -0.51 4.44 4.45 1c3gA1 PRO 259 HB2 -0.02 0.04 0.01 -0.04 2.28 2.27 1c3gA1 PRO 259 HB3 -0.04 0.03 0.12 -0.04 2.02 2.08 1c3gA1 PRO 259 HG2 -0.13 0.04 0.09 -0.04 2.03 1.98 1c3gA1 PRO 259 HG3 -0.11 0.05 0.09 -0.04 2.03 2.02 1c3gA1 PRO 259 HD2 -0.80 0.04 0.24 -0.04 3.68 3.12 1c3gA1 PRO 259 HD3 -0.24 0.22 0.24 -0.04 3.65 3.82 1c3gA1 ASN 260 H 0.41 -0.11 -0.37 -0.55 8.53 7.93 1c3gA1 ASN 260 HA -0.11 0.28 1.09 -0.75 4.76 5.26 1c3gA1 ASN 260 HB2 -0.39 -0.06 0.04 -0.04 2.88 2.43 1c3gA1 ASN 260 HB3 -0.48 0.02 -0.10 -0.04 2.79 2.18 1c3gA1 ASN 260 HD21 -0.02 -0.02 -0.02 -0.04 7.03 6.93 1c3gA1 ASN 260 HD22 -0.14 0.08 -0.01 -0.04 7.74 7.64 1c3gA1 PHE 261 H -0.07 -0.08 0.04 -0.55 8.34 7.69 1c3gA1 PHE 261 HA 0.02 0.37 1.00 -0.75 4.62 5.26 1c3gA1 PHE 261 HB2 -0.42 -0.09 0.05 -0.04 3.15 2.65 1c3gA1 PHE 261 HB3 -0.11 0.02 -0.12 -0.04 3.06 2.82 1c3gA1 PHE 261 HD2 -0.33 0.01 -0.19 -0.04 7.28 6.72 1c3gA1 PHE 261 HE2 -0.15 0.10 -0.25 -0.04 7.38 7.04 1c3gA1 PHE 261 HZ -0.22 0.02 -0.14 -0.04 7.32 6.94 1c3gA1 LYS 262 H 0.18 0.59 0.38 -0.55 8.42 9.03 1c3gA1 LYS 262 HA 0.08 0.08 0.78 -0.75 4.32 4.51 1c3gA1 LYS 262 HB2 0.04 0.05 0.01 -0.04 1.87 1.94 1c3gA1 LYS 262 HB3 0.06 -0.01 0.19 -0.04 1.79 1.98 1c3gA1 LYS 262 HG2 0.04 0.05 -0.07 -0.04 1.46 1.44 1c3gA1 LYS 262 HG3 0.03 -0.00 0.04 -0.04 1.46 1.49 1c3gA1 LYS 262 HD2 0.02 -0.04 -0.08 -0.04 1.69 1.55 1c3gA1 LYS 262 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 1c3gA1 LYS 262 HE2 -0.00 -0.00 -0.05 -0.04 2.99 2.90 1c3gA1 LYS 262 HE3 0.00 0.06 -0.05 -0.04 2.99 2.97 1c3gA1 ARG 263 H 0.06 0.16 0.17 -0.55 8.46 8.29 1c3gA1 ARG 263 HA 0.03 0.26 1.04 -0.75 4.34 4.92 1c3gA1 ARG 263 HB2 0.05 -0.03 -0.04 -0.04 1.90 1.83 1c3gA1 ARG 263 HB3 0.05 -0.04 0.08 -0.04 1.80 1.85 1c3gA1 ARG 263 HG2 0.03 -0.04 -0.23 -0.04 1.67 1.39 1c3gA1 ARG 263 HG3 0.02 0.01 -0.17 -0.04 1.67 1.49 1c3gA1 ARG 263 HD2 0.06 -0.05 -0.06 -0.04 3.22 3.12 1c3gA1 ARG 263 HD3 0.04 -0.12 -0.05 -0.04 3.22 3.05 1c3gA1 ASP 264 H 0.02 0.77 0.14 -0.55 8.40 8.79 1c3gA1 ASP 264 HA 0.02 0.13 0.81 -0.75 4.63 4.84 1c3gA1 ASP 264 HB2 0.02 0.04 -0.17 -0.04 2.71 2.57 1c3gA1 ASP 264 HB3 0.02 -0.02 0.09 -0.04 2.70 2.75 1c3gA1 GLY 265 H 0.02 0.18 0.03 -0.55 8.43 8.12 1c3gA1 GLY 265 HA2 0.01 0.06 0.36 -0.51 4.01 3.94 1c3gA1 GLY 265 HA3 0.01 0.02 0.58 -0.51 4.01 4.12 1c3gA1 ASP 266 H 0.02 0.12 0.27 -0.55 8.40 8.26 1c3gA1 ASP 266 HA 0.03 0.30 0.69 -0.75 4.63 4.89 1c3gA1 ASP 266 HB2 0.02 -0.09 0.07 -0.04 2.71 2.67 1c3gA1 ASP 266 HB3 0.02 0.11 0.08 -0.04 2.70 2.87 1c3gA1 ASP 267 H 0.02 0.37 -0.10 -0.55 8.40 8.14 1c3gA1 ASP 267 HA -0.00 0.13 1.33 -0.75 4.63 5.33 1c3gA1 ASP 267 HB2 0.01 0.37 0.05 -0.04 2.71 3.10 1c3gA1 ASP 267 HB3 0.01 -0.47 0.06 -0.04 2.70 2.27 1c3gA1 LEU 268 H -0.05 0.47 0.32 -0.55 8.37 8.57 1c3gA1 LEU 268 HA -0.00 0.25 1.02 -0.75 4.35 4.86 1c3gA1 LEU 268 HB2 -0.32 0.05 0.11 -0.04 1.64 1.43 1c3gA1 LEU 268 HB3 -0.31 -0.01 -0.05 -0.04 1.64 1.23 1c3gA1 LEU 268 HG -0.15 -0.15 -0.18 -0.04 1.64 1.12 1c3gA1 LEU 268 HD13 -0.64 0.06 -0.10 -0.04 0.93 0.21 1c3gA1 LEU 268 HD23 -0.09 0.02 -0.23 -0.04 0.89 0.55 1c3gA1 ILE 269 H 0.10 0.87 0.42 -0.55 8.25 9.09 1c3gA1 ILE 269 HA 0.10 0.19 1.03 -0.75 4.18 4.75 1c3gA1 ILE 269 HB 0.06 -0.03 0.14 -0.04 1.89 2.02 1c3gA1 ILE 269 HG12 0.04 -0.01 -0.10 -0.04 1.49 1.38 1c3gA1 ILE 269 HG13 0.04 -0.08 -0.31 -0.04 1.21 0.83 1c3gA1 ILE 269 HG23 0.02 -0.01 -0.20 -0.04 0.93 0.70 1c3gA1 ILE 269 HD13 0.03 -0.00 -0.14 -0.04 0.88 0.72 1c3gA1 TYR 270 H 0.19 1.00 0.46 -0.55 8.29 9.38 1c3gA1 TYR 270 HA -0.02 0.30 1.04 -0.75 4.56 5.14 1c3gA1 TYR 270 HB2 0.13 -0.02 -0.17 -0.04 3.06 2.96 1c3gA1 TYR 270 HB3 0.11 -0.01 0.01 -0.04 2.98 3.05 1c3gA1 TYR 270 HD2 -0.37 -0.05 -0.20 -0.04 7.15 6.49 1c3gA1 TYR 270 HE2 -0.18 -0.06 -0.14 -0.04 6.85 6.43 1c3gA1 THR 271 H -0.62 0.30 0.17 -0.55 8.28 7.58 1c3gA1 THR 271 HA -0.29 0.14 0.93 -0.75 4.39 4.42 1c3gA1 THR 271 HB -0.28 0.02 0.08 -0.04 4.32 4.09 1c3gA1 THR 271 HG23 -0.13 -0.02 -0.34 -0.04 1.22 0.68 1c3gA1 LEU 272 H -0.24 1.03 0.39 -0.55 8.37 8.99 1c3gA1 LEU 272 HA -0.13 0.20 0.74 -0.75 4.35 4.41 1c3gA1 LEU 272 HB2 0.20 -0.00 -0.02 -0.04 1.64 1.78 1c3gA1 LEU 272 HB3 0.02 -0.01 0.13 -0.04 1.64 1.74 1c3gA1 LEU 272 HG -0.09 -0.03 -0.38 -0.04 1.64 1.10 1c3gA1 LEU 272 HD13 0.10 0.01 -0.08 -0.04 0.93 0.92 1c3gA1 LEU 272 HD23 -0.10 -0.01 -0.16 -0.04 0.89 0.58 1c3gA1 PRO 273 HA -0.02 0.06 0.64 -0.51 4.44 4.61 1c3gA1 PRO 273 HB2 -0.01 0.00 0.08 -0.04 2.28 2.31 1c3gA1 PRO 273 HB3 -0.04 0.03 0.12 -0.04 2.02 2.09 1c3gA1 PRO 273 HG2 -0.02 -0.02 0.17 -0.04 2.03 2.12 1c3gA1 PRO 273 HG3 -0.04 0.04 0.12 -0.04 2.03 2.10 1c3gA1 PRO 273 HD2 -0.05 0.06 0.29 -0.04 3.68 3.93 1c3gA1 PRO 273 HD3 -0.15 0.29 0.19 -0.04 3.65 3.93 1c3gA1 LEU 274 H 0.03 0.11 -0.02 -0.55 8.37 7.95 1c3gA1 LEU 274 HA -0.04 0.13 0.61 -0.75 4.35 4.28 1c3gA1 LEU 274 HB2 0.05 -0.02 -0.09 -0.04 1.64 1.54 1c3gA1 LEU 274 HB3 0.05 0.02 -0.17 -0.04 1.64 1.50 1c3gA1 LEU 274 HG 0.00 -0.03 -0.29 -0.04 1.64 1.28 1c3gA1 LEU 274 HD13 -0.73 0.02 -0.25 -0.04 0.93 -0.06 1c3gA1 LEU 274 HD23 -0.06 0.01 -0.15 -0.04 0.89 0.66 1c3gA1 SER 275 H 0.04 0.10 0.13 -0.55 8.46 8.19 1c3gA1 SER 275 HA 0.09 0.23 0.89 -0.75 4.49 4.95 1c3gA1 SER 275 HB2 0.07 0.02 0.13 -0.04 3.95 4.13 1c3gA1 SER 275 HB3 0.04 0.13 0.04 -0.04 3.93 4.10 1c3gA1 PHE 276 H 0.22 0.30 0.19 -0.55 8.34 8.49 1c3gA1 PHE 276 HA 0.04 0.09 0.31 -0.75 4.62 4.31 1c3gA1 PHE 276 HB2 -0.08 0.23 0.27 -0.04 3.15 3.53 1c3gA1 PHE 276 HB3 -0.05 -0.14 0.16 -0.04 3.06 2.99 1c3gA1 PHE 276 HD2 -0.15 -0.02 0.00 -0.04 7.28 7.07 1c3gA1 PHE 276 HE2 -0.15 0.01 -0.03 -0.04 7.38 7.18 1c3gA1 PHE 276 HZ -0.12 0.03 -0.02 -0.04 7.32 7.17 1c3gA1 LYS 277 H -0.00 0.04 -0.22 -0.55 8.42 7.69 1c3gA1 LYS 277 HA -0.42 0.11 0.38 -0.75 4.32 3.64 1c3gA1 LYS 277 HB2 -0.03 -0.07 0.10 -0.04 1.87 1.83 1c3gA1 LYS 277 HB3 -0.08 0.08 -0.01 -0.04 1.79 1.75 1c3gA1 LYS 277 HG2 -0.13 0.04 0.03 -0.04 1.46 1.36 1c3gA1 LYS 277 HG3 -0.00 -0.05 0.05 -0.04 1.46 1.41 1c3gA1 LYS 277 HD2 -0.00 -0.00 0.02 -0.04 1.69 1.66 1c3gA1 LYS 277 HD3 -0.03 0.05 0.01 -0.04 1.68 1.66 1c3gA1 LYS 277 HE2 -0.01 0.02 0.00 -0.04 2.99 2.96 1c3gA1 LYS 277 HE3 0.03 -0.03 0.01 -0.04 2.99 2.96 1c3gA1 GLU 278 H 0.01 0.04 -0.07 -0.55 8.60 8.02 1c3gA1 GLU 278 HA 0.02 0.13 0.55 -0.75 4.29 4.23 1c3gA1 GLU 278 HB2 0.29 0.02 -0.10 -0.04 2.09 2.26 1c3gA1 GLU 278 HB3 0.11 0.09 0.12 -0.04 1.99 2.27 1c3gA1 GLU 278 HG2 0.05 -0.09 0.16 -0.04 2.34 2.41 1c3gA1 GLU 278 HG3 0.07 -0.07 0.06 -0.04 2.34 2.36 1c3gA1 SER 279 H 0.01 0.51 -0.41 -0.55 8.46 8.03 1c3gA1 SER 279 HA 0.09 0.03 0.38 -0.75 4.49 4.24 1c3gA1 SER 279 HB2 0.12 0.02 0.03 -0.04 3.95 4.07 1c3gA1 SER 279 HB3 0.12 -0.09 -0.12 -0.04 3.93 3.81 1c3gA1 LEU 280 H -0.10 0.24 -0.34 -0.55 8.37 7.62 1c3gA1 LEU 280 HA -0.04 0.08 0.92 -0.75 4.35 4.55 1c3gA1 LEU 280 HB2 -0.29 0.08 0.17 -0.04 1.64 1.56 1c3gA1 LEU 280 HB3 -0.13 -0.02 -0.02 -0.04 1.64 1.44 1c3gA1 LEU 280 HG -0.05 -0.01 -0.15 -0.04 1.64 1.39 1c3gA1 LEU 280 HD13 -0.29 -0.01 -0.02 -0.04 0.93 0.57 1c3gA1 LEU 280 HD23 0.01 -0.00 0.01 -0.04 0.89 0.87 1c3gA1 LEU 281 H -0.10 0.57 0.26 -0.55 8.37 8.56 1c3gA1 LEU 281 HA -0.07 0.09 0.57 -0.75 4.35 4.19 1c3gA1 LEU 281 HB2 -0.06 -0.02 0.05 -0.04 1.64 1.57 1c3gA1 LEU 281 HB3 -0.06 -0.03 0.02 -0.04 1.64 1.53 1c3gA1 LEU 281 HG -0.14 0.05 0.11 -0.04 1.64 1.62 1c3gA1 LEU 281 HD13 -0.08 -0.05 -0.02 -0.04 0.93 0.74 1c3gA1 LEU 281 HD23 -0.07 -0.00 -0.02 -0.04 0.89 0.76 1c3gA1 GLY 282 H -0.03 0.09 -0.04 -0.55 8.43 7.91 1c3gA1 GLY 282 HA2 -0.29 0.02 -0.00 -0.51 4.01 3.23 1c3gA1 GLY 282 HA3 -0.17 0.19 0.86 -0.51 4.01 4.39 1c3gA1 PHE 283 H -0.73 0.48 0.34 -0.55 8.34 7.88 1c3gA1 PHE 283 HA -0.00 0.12 0.78 -0.75 4.62 4.76 1c3gA1 PHE 283 HB2 0.02 -0.04 -0.04 -0.04 3.15 3.05 1c3gA1 PHE 283 HB3 -0.00 0.00 -0.20 -0.04 3.06 2.82 1c3gA1 PHE 283 HD2 0.00 0.10 -0.39 -0.04 7.28 6.95 1c3gA1 PHE 283 HE2 -0.08 -0.01 -0.32 -0.04 7.38 6.94 1c3gA1 PHE 283 HZ -0.03 0.01 -0.21 -0.04 7.32 7.04 1c3gA1 SER 284 H 0.20 0.21 0.07 -0.55 8.46 8.38 1c3gA1 SER 284 HA 0.14 0.19 0.92 -0.75 4.49 4.98 1c3gA1 SER 284 HB2 0.06 -0.03 0.19 -0.04 3.95 4.13 1c3gA1 SER 284 HB3 0.05 0.02 0.05 -0.04 3.93 4.02 1c3gA1 LYS 285 H 0.23 0.97 0.31 -0.55 8.42 9.37 1c3gA1 LYS 285 HA 0.06 0.17 0.95 -0.75 4.32 4.75 1c3gA1 LYS 285 HB2 0.07 0.03 0.02 -0.04 1.87 1.95 1c3gA1 LYS 285 HB3 0.01 0.01 -0.01 -0.04 1.79 1.75 1c3gA1 LYS 285 HG2 0.07 -0.12 -0.30 -0.04 1.46 1.07 1c3gA1 LYS 285 HG3 -0.13 0.02 -0.13 -0.04 1.46 1.17 1c3gA1 LYS 285 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 1c3gA1 LYS 285 HD3 0.04 0.11 0.01 -0.04 1.68 1.80 1c3gA1 LYS 285 HE2 0.02 -0.02 0.00 -0.04 2.99 2.95 1c3gA1 LYS 285 HE3 -0.01 -0.08 -0.05 -0.04 2.99 2.80 1c3gA1 THR 286 H 0.01 0.29 0.14 -0.55 8.28 8.17 1c3gA1 THR 286 HA -0.02 0.15 0.89 -0.75 4.39 4.65 1c3gA1 THR 286 HB -0.01 -0.01 0.04 -0.04 4.32 4.30 1c3gA1 THR 286 HG23 -0.02 0.01 -0.22 -0.04 1.22 0.95 1c3gA1 ILE 287 H -0.10 0.61 0.22 -0.55 8.25 8.43 1c3gA1 ILE 287 HA -0.09 0.19 0.96 -0.75 4.18 4.48 1c3gA1 ILE 287 HB -0.26 -0.02 -0.11 -0.04 1.89 1.45 1c3gA1 ILE 287 HG12 -0.99 0.01 -0.09 -0.04 1.49 0.38 1c3gA1 ILE 287 HG13 -0.33 0.14 -0.13 -0.04 1.21 0.85 1c3gA1 ILE 287 HG23 -0.37 0.03 -0.18 -0.04 0.93 0.37 1c3gA1 ILE 287 HD13 -0.07 -0.01 0.09 -0.04 0.88 0.85 1c3gA1 GLN 288 H -0.10 0.14 0.11 -0.55 8.47 8.08 1c3gA1 GLN 288 HA -0.03 0.10 0.65 -0.75 4.36 4.33 1c3gA1 GLN 288 HB2 -0.03 -0.07 0.14 -0.04 2.15 2.15 1c3gA1 GLN 288 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 1c3gA1 GLN 288 HG2 -0.01 -0.05 -0.03 -0.04 2.40 2.27 1c3gA1 GLN 288 HG3 0.01 -0.04 -0.02 -0.04 2.39 2.30 1c3gA1 GLN 288 HE21 -0.02 0.17 -0.49 -0.04 6.97 6.58 1c3gA1 GLN 288 HE22 -0.02 -0.19 -0.01 -0.04 7.69 7.42 1c3gA1 THR 289 H -0.03 0.36 0.24 -0.55 8.28 8.30 1c3gA1 THR 289 HA 0.11 0.10 0.33 -0.75 4.39 4.18 1c3gA1 THR 289 HB -0.14 -0.10 0.18 -0.04 4.32 4.22 1c3gA1 THR 289 HG23 -0.07 0.01 -0.04 -0.04 1.22 1.07 1c3gA1 ILE 290 H -0.33 0.22 0.12 -0.55 8.25 7.71 1c3gA1 ILE 290 HA -0.15 0.13 0.51 -0.75 4.18 3.92 1c3gA1 ILE 290 HB -0.73 0.02 0.03 -0.04 1.89 1.17 1c3gA1 ILE 290 HG12 -0.39 -0.06 -0.07 -0.04 1.49 0.93 1c3gA1 ILE 290 HG13 -0.34 0.02 -0.12 -0.04 1.21 0.72 1c3gA1 ILE 290 HG23 -0.94 0.02 -0.23 -0.04 0.93 -0.26 1c3gA1 ILE 290 HD13 -0.17 -0.03 -0.15 -0.04 0.88 0.50 1c3gA1 ASP 291 H -0.35 -0.03 -0.09 -0.55 8.40 7.39 1c3gA1 ASP 291 HA -0.57 0.22 0.67 -0.75 4.63 4.20 1c3gA1 ASP 291 HB2 0.01 0.02 -0.02 -0.04 2.71 2.69 1c3gA1 ASP 291 HB3 -0.14 0.12 0.03 -0.04 2.70 2.67 1c3gA1 GLY 292 H -0.10 -0.00 -0.12 -0.55 8.43 7.66 1c3gA1 GLY 292 HA2 -0.03 0.06 0.20 -0.51 4.01 3.74 1c3gA1 GLY 292 HA3 -0.02 0.16 0.58 -0.51 4.01 4.21 1c3gA1 ARG 293 H -0.04 -0.00 0.03 -0.55 8.46 7.89 1c3gA1 ARG 293 HA -0.01 0.11 0.44 -0.75 4.34 4.13 1c3gA1 ARG 293 HB2 -0.02 -0.07 0.06 -0.04 1.90 1.83 1c3gA1 ARG 293 HB3 -0.01 0.10 0.03 -0.04 1.80 1.87 1c3gA1 ARG 293 HG2 -0.00 0.01 0.01 -0.04 1.67 1.65 1c3gA1 ARG 293 HG3 0.00 0.02 0.00 -0.04 1.67 1.66 1c3gA1 ARG 293 HD2 0.00 0.03 0.01 -0.04 3.22 3.23 1c3gA1 ARG 293 HD3 -0.00 -0.00 0.06 -0.04 3.22 3.24 1c3gA1 THR 294 H -0.02 0.19 0.17 -0.55 8.28 8.07 1c3gA1 THR 294 HA -0.04 0.17 1.16 -0.75 4.39 4.92 1c3gA1 THR 294 HB -0.03 0.06 -0.10 -0.04 4.32 4.20 1c3gA1 THR 294 HG23 -0.02 0.00 -0.14 -0.04 1.22 1.03 1c3gA1 LEU 295 H -0.07 0.53 0.24 -0.55 8.37 8.52 1c3gA1 LEU 295 HA -0.04 0.22 0.91 -0.75 4.35 4.69 1c3gA1 LEU 295 HB2 -0.08 -0.04 -0.06 -0.04 1.64 1.42 1c3gA1 LEU 295 HB3 -0.15 -0.04 0.08 -0.04 1.64 1.49 1c3gA1 LEU 295 HG -0.21 0.11 -0.29 -0.04 1.64 1.21 1c3gA1 LEU 295 HD13 0.01 0.01 0.02 -0.04 0.93 0.92 1c3gA1 LEU 295 HD23 -0.38 -0.02 -0.09 -0.04 0.89 0.36 1c3gA1 PRO 296 HA -0.01 0.11 0.92 -0.51 4.44 4.96 1c3gA1 PRO 296 HB2 0.04 0.04 -0.03 -0.04 2.28 2.28 1c3gA1 PRO 296 HB3 0.01 -0.02 0.04 -0.04 2.02 2.01 1c3gA1 PRO 296 HG2 0.04 0.01 0.13 -0.04 2.03 2.17 1c3gA1 PRO 296 HG3 0.02 0.02 0.06 -0.04 2.03 2.09 1c3gA1 PRO 296 HD2 0.00 0.09 0.28 -0.04 3.68 4.01 1c3gA1 PRO 296 HD3 -0.00 0.19 0.06 -0.04 3.65 3.85 1c3gA1 LEU 297 H 0.05 0.74 0.25 -0.55 8.37 8.87 1c3gA1 LEU 297 HA 0.15 0.13 0.79 -0.75 4.35 4.67 1c3gA1 LEU 297 HB2 0.11 -0.09 0.03 -0.04 1.64 1.65 1c3gA1 LEU 297 HB3 0.30 0.02 -0.06 -0.04 1.64 1.86 1c3gA1 LEU 297 HG -0.15 0.02 -0.36 -0.04 1.64 1.11 1c3gA1 LEU 297 HD13 -0.13 -0.01 -0.15 -0.04 0.93 0.60 1c3gA1 LEU 297 HD23 -0.32 0.02 -0.11 -0.04 0.89 0.44 1c3gA1 SER 298 H 0.19 0.26 0.15 -0.55 8.46 8.52 1c3gA1 SER 298 HA 0.09 0.34 1.02 -0.75 4.49 5.19 1c3gA1 SER 298 HB2 0.04 -0.02 0.01 -0.04 3.95 3.94 1c3gA1 SER 298 HB3 -0.02 0.00 0.04 -0.04 3.93 3.92 1c3gA1 ARG 299 H -0.36 0.65 0.32 -0.55 8.46 8.53 1c3gA1 ARG 299 HA -0.21 0.01 0.56 -0.75 4.34 3.95 1c3gA1 ARG 299 HB2 -0.66 0.03 -0.47 -0.04 1.90 0.76 1c3gA1 ARG 299 HB3 -1.19 -0.00 -0.06 -0.04 1.80 0.51 1c3gA1 ARG 299 HG2 -0.24 0.05 -0.02 -0.04 1.67 1.42 1c3gA1 ARG 299 HG3 -0.14 -0.03 0.14 -0.04 1.67 1.61 1c3gA1 ARG 299 HD2 0.05 -0.02 -0.09 -0.04 3.22 3.11 1c3gA1 ARG 299 HD3 -0.17 0.03 -0.14 -0.04 3.22 2.90 1c3gA1 VAL 300 H -0.16 0.06 0.19 -0.55 8.24 7.78 1c3gA1 VAL 300 HA -0.15 0.22 1.03 -0.75 4.13 4.48 1c3gA1 VAL 300 HB -0.08 -0.05 0.02 -0.04 2.12 1.98 1c3gA1 VAL 300 HG13 -0.07 -0.01 0.02 -0.04 0.97 0.87 1c3gA1 VAL 300 HG23 -0.06 0.01 0.05 -0.04 0.95 0.91 1c3gA1 GLN 301 H -0.13 -0.14 0.09 -0.55 8.47 7.74 1c3gA1 GLN 301 HA -0.07 0.24 0.69 -0.75 4.36 4.46 1c3gA1 GLN 301 HB2 -0.07 -0.09 0.06 -0.04 2.15 2.01 1c3gA1 GLN 301 HB3 -0.05 0.13 0.07 -0.04 2.02 2.13 1c3gA1 GLN 301 HG2 -0.05 -0.13 0.01 -0.04 2.40 2.19 1c3gA1 GLN 301 HG3 -0.04 -0.02 0.03 -0.04 2.39 2.33 1c3gA1 GLN 301 HE21 -0.03 0.00 0.00 -0.04 6.97 6.91 1c3gA1 GLN 301 HE22 -0.03 -0.05 -0.00 -0.04 7.69 7.56 1c3gA1 PRO 302 HA -0.04 0.07 0.29 -0.51 4.44 4.25 1c3gA1 PRO 302 HB2 -0.00 -0.02 0.03 -0.04 2.28 2.24 1c3gA1 PRO 302 HB3 -0.03 0.08 0.25 -0.04 2.02 2.28 1c3gA1 PRO 302 HG2 -0.02 -0.06 0.08 -0.04 2.03 1.99 1c3gA1 PRO 302 HG3 -0.01 -0.02 0.09 -0.04 2.03 2.05 1c3gA1 PRO 302 HD2 -0.04 -0.05 0.23 -0.04 3.68 3.78 1c3gA1 PRO 302 HD3 -0.04 0.22 0.24 -0.04 3.65 4.02 1c3gA1 VAL 303 H -0.01 1.01 0.32 -0.55 8.24 9.01 1c3gA1 VAL 303 HA -0.05 0.10 0.84 -0.75 4.13 4.27 1c3gA1 VAL 303 HB -0.09 -0.06 0.06 -0.04 2.12 1.99 1c3gA1 VAL 303 HG13 -0.56 0.00 -0.24 -0.04 0.97 0.13 1c3gA1 VAL 303 HG23 0.03 0.02 -0.13 -0.04 0.95 0.83 1c3gA1 GLN 304 H 0.02 0.14 0.11 -0.55 8.47 8.19 1c3gA1 GLN 304 HA 0.05 0.13 0.48 -0.75 4.36 4.27 1c3gA1 GLN 304 HB2 0.04 0.05 0.16 -0.04 2.15 2.36 1c3gA1 GLN 304 HB3 0.07 -0.13 0.08 -0.04 2.02 1.99 1c3gA1 GLN 304 HG2 0.04 -0.00 0.01 -0.04 2.40 2.40 1c3gA1 GLN 304 HG3 0.04 -0.02 0.03 -0.04 2.39 2.40 1c3gA1 GLN 304 HE21 0.03 0.02 -0.02 -0.04 6.97 6.96 1c3gA1 GLN 304 HE22 0.03 -0.03 -0.00 -0.04 7.69 7.65 1c3gA1 PRO 305 HA 0.11 0.05 0.37 -0.51 4.44 4.46 1c3gA1 PRO 305 HB2 0.02 -0.02 0.05 -0.04 2.28 2.30 1c3gA1 PRO 305 HB3 0.03 0.01 0.10 -0.04 2.02 2.13 1c3gA1 PRO 305 HG2 0.07 0.01 0.09 -0.04 2.03 2.16 1c3gA1 PRO 305 HG3 0.11 0.08 0.12 -0.04 2.03 2.30 1c3gA1 PRO 305 HD2 0.06 0.02 0.21 -0.04 3.68 3.92 1c3gA1 PRO 305 HD3 0.07 0.30 0.36 -0.04 3.65 4.35 1c3gA1 SER 306 H 0.06 0.03 -0.34 -0.55 8.46 7.66 1c3gA1 SER 306 HA 0.05 0.21 0.77 -0.75 4.49 4.77 1c3gA1 SER 306 HB2 0.03 0.00 0.13 -0.04 3.95 4.07 1c3gA1 SER 306 HB3 0.02 -0.02 0.01 -0.04 3.93 3.91 1c3gA1 GLN 307 H 0.13 0.60 -0.25 -0.55 8.47 8.41 1c3gA1 GLN 307 HA 0.09 0.03 0.57 -0.75 4.36 4.30 1c3gA1 GLN 307 HB2 0.10 -0.14 0.12 -0.04 2.15 2.19 1c3gA1 GLN 307 HB3 0.19 0.18 0.10 -0.04 2.02 2.44 1c3gA1 GLN 307 HG2 0.19 0.09 -0.25 -0.04 2.40 2.39 1c3gA1 GLN 307 HG3 0.10 -0.03 0.08 -0.04 2.39 2.49 1c3gA1 GLN 307 HE21 0.07 -0.01 -0.02 -0.04 6.97 6.97 1c3gA1 GLN 307 HE22 0.10 0.06 -0.03 -0.04 7.69 7.77 1c3gA1 THR 308 H 0.10 0.17 0.23 -0.55 8.28 8.22 1c3gA1 THR 308 HA 0.05 0.39 1.05 -0.75 4.39 5.13 1c3gA1 THR 308 HB 0.04 0.00 -0.00 -0.04 4.32 4.32 1c3gA1 THR 308 HG23 0.03 0.01 -0.13 -0.04 1.22 1.09 1c3gA1 SER 309 H 0.09 0.56 0.33 -0.55 8.46 8.89 1c3gA1 SER 309 HA 0.08 0.13 0.91 -0.75 4.49 4.86 1c3gA1 SER 309 HB2 0.36 -0.03 0.09 -0.04 3.95 4.33 1c3gA1 SER 309 HB3 0.14 0.03 0.02 -0.04 3.93 4.08 1c3gA1 THR 310 H -0.07 0.19 0.19 -0.55 8.28 8.04 1c3gA1 THR 310 HA 0.11 0.37 1.21 -0.75 4.39 5.32 1c3gA1 THR 310 HB 0.03 0.01 -0.08 -0.04 4.32 4.24 1c3gA1 THR 310 HG23 -0.02 0.00 0.10 -0.04 1.22 1.25 1c3gA1 TYR 311 H 0.25 0.65 0.28 -0.55 8.29 8.91 1c3gA1 TYR 311 HA 0.02 0.22 0.93 -0.75 4.56 4.99 1c3gA1 TYR 311 HB2 0.01 -0.06 0.20 -0.04 3.06 3.17 1c3gA1 TYR 311 HB3 0.01 0.06 0.06 -0.04 2.98 3.08 1c3gA1 TYR 311 HD2 0.04 0.06 -0.10 -0.04 7.15 7.11 1c3gA1 TYR 311 HE2 0.08 0.00 -0.08 -0.04 6.85 6.81 1c3gA1 PRO 312 HA 0.04 -0.12 0.40 -0.51 4.44 4.24 1c3gA1 PRO 312 HB2 0.02 0.06 0.05 -0.04 2.28 2.36 1c3gA1 PRO 312 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 1c3gA1 PRO 312 HG2 -0.01 0.05 0.07 -0.04 2.03 2.10 1c3gA1 PRO 312 HG3 -0.00 -0.01 0.03 -0.04 2.03 2.01 1c3gA1 PRO 312 HD2 -0.02 0.12 0.20 -0.04 3.68 3.94 1c3gA1 PRO 312 HD3 -0.06 0.40 -0.06 -0.04 3.65 3.88 1c3gA1 GLY 313 H 0.03 0.10 0.01 -0.55 8.43 8.02 1c3gA1 GLY 313 HA2 0.03 0.17 0.30 -0.51 4.01 4.00 1c3gA1 GLY 313 HA3 0.03 0.05 0.44 -0.51 4.01 4.02 1c3gA1 GLN 314 H 0.04 0.10 -0.15 -0.55 8.47 7.92 1c3gA1 GLN 314 HA 0.00 0.22 0.89 -0.75 4.36 4.72 1c3gA1 GLN 314 HB2 0.02 -0.04 0.01 -0.04 2.15 2.10 1c3gA1 GLN 314 HB3 -0.06 -0.12 0.13 -0.04 2.02 1.93 1c3gA1 GLN 314 HG2 0.10 0.24 -0.20 -0.04 2.40 2.49 1c3gA1 GLN 314 HG3 0.04 -0.09 -0.05 -0.04 2.39 2.26 1c3gA1 GLN 314 HE21 0.04 -0.03 -0.14 -0.04 6.97 6.79 1c3gA1 GLN 314 HE22 0.05 0.26 -0.25 -0.04 7.69 7.71 1c3gA1 GLY 315 H 0.02 0.52 -0.43 -0.55 8.43 7.99 1c3gA1 GLY 315 HA2 -0.10 -0.01 0.60 -0.51 4.01 3.98 1c3gA1 GLY 315 HA3 -0.01 -0.02 0.21 -0.51 4.01 3.68 1c3gA1 MET 316 H 0.02 0.36 0.17 -0.55 8.47 8.48 1c3gA1 MET 316 HA 0.25 0.12 0.56 -0.75 4.52 4.70 1c3gA1 MET 316 HB2 0.05 -0.02 0.02 -0.04 2.15 2.15 1c3gA1 MET 316 HB3 0.08 0.15 0.08 -0.04 2.03 2.29 1c3gA1 MET 316 HG2 0.01 -0.16 -0.23 -0.04 2.63 2.21 1c3gA1 MET 316 HG3 0.05 0.01 -0.13 -0.04 2.56 2.46 1c3gA1 MET 316 HE3 0.14 0.00 -0.12 -0.04 2.10 2.09 1c3gA1 PRO 317 HA -0.05 0.20 0.61 -0.51 4.44 4.69 1c3gA1 PRO 317 HB2 -0.15 -0.00 -0.08 -0.04 2.28 2.00 1c3gA1 PRO 317 HB3 -0.28 0.13 0.09 -0.04 2.02 1.92 1c3gA1 PRO 317 HG2 -0.16 -0.06 -0.01 -0.04 2.03 1.76 1c3gA1 PRO 317 HG3 -0.58 0.28 0.15 -0.04 2.03 1.84 1c3gA1 PRO 317 HD2 0.01 -0.03 0.29 -0.04 3.68 3.92 1c3gA1 PRO 317 HD3 -0.50 0.15 0.19 -0.04 3.65 3.45 1c3gA1 THR 318 H -0.02 0.87 0.24 -0.55 8.28 8.82 1c3gA1 THR 318 HA 0.02 0.12 0.62 -0.75 4.39 4.40 1c3gA1 THR 318 HB 0.01 -0.14 -0.01 -0.04 4.32 4.15 1c3gA1 THR 318 HG23 0.01 0.02 -0.17 -0.04 1.22 1.03 1c3gA1 PRO 319 HA 0.10 0.27 0.26 -0.51 4.44 4.56 1c3gA1 PRO 319 HB2 0.07 -0.11 -0.01 -0.04 2.28 2.18 1c3gA1 PRO 319 HB3 0.17 0.00 -0.04 -0.04 2.02 2.11 1c3gA1 PRO 319 HG2 0.05 -0.11 0.06 -0.04 2.03 2.00 1c3gA1 PRO 319 HG3 0.12 0.60 0.01 -0.04 2.03 2.71 1c3gA1 PRO 319 HD2 0.03 -0.08 0.14 -0.04 3.68 3.73 1c3gA1 PRO 319 HD3 0.04 0.29 0.32 -0.04 3.65 4.26 1c3gA1 LYS 320 H 0.03 -0.00 -0.36 -0.55 8.42 7.53 1c3gA1 LYS 320 HA 0.03 0.05 0.43 -0.75 4.32 4.07 1c3gA1 LYS 320 HB2 0.02 -0.02 0.05 -0.04 1.87 1.88 1c3gA1 LYS 320 HB3 0.01 -0.07 0.04 -0.04 1.79 1.74 1c3gA1 LYS 320 HG2 0.01 0.08 -0.42 -0.04 1.46 1.08 1c3gA1 LYS 320 HG3 0.01 -0.01 -0.06 -0.04 1.46 1.35 1c3gA1 LYS 320 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 1c3gA1 LYS 320 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 1c3gA1 LYS 320 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1c3gA1 LYS 320 HE3 0.00 0.01 -0.06 -0.04 2.99 2.91 1c3gA1 ASN 321 H 0.01 0.06 -0.18 -0.55 8.53 7.87 1c3gA1 ASN 321 HA -0.01 0.22 0.87 -0.75 4.76 5.09 1c3gA1 ASN 321 HB2 0.00 0.02 -0.05 -0.04 2.88 2.80 1c3gA1 ASN 321 HB3 -0.00 -0.04 0.19 -0.04 2.79 2.90 1c3gA1 ASN 321 HD21 -0.00 0.02 -0.01 -0.04 7.03 7.00 1c3gA1 ASN 321 HD22 -0.00 -0.00 0.03 -0.04 7.74 7.73 1c3gA1 PRO 322 HA -0.06 0.05 0.22 -0.51 4.44 4.14 1c3gA1 PRO 322 HB2 -0.10 -0.01 -0.08 -0.04 2.28 2.04 1c3gA1 PRO 322 HB3 -0.08 0.18 -0.07 -0.04 2.02 2.02 1c3gA1 PRO 322 HG2 -0.04 -0.10 -0.02 -0.04 2.03 1.83 1c3gA1 PRO 322 HG3 -0.05 0.05 0.01 -0.04 2.03 2.00 1c3gA1 PRO 322 HD2 -0.01 0.07 0.10 -0.04 3.68 3.79 1c3gA1 PRO 322 HD3 -0.01 0.38 -0.21 -0.04 3.65 3.77 1c3gA1 SER 323 H -0.03 -0.02 -0.69 -0.55 8.46 7.17 1c3gA1 SER 323 HA -0.04 0.05 0.37 -0.75 4.49 4.12 1c3gA1 SER 323 HB2 -0.01 -0.01 -0.03 -0.04 3.95 3.86 1c3gA1 SER 323 HB3 -0.01 -0.03 0.05 -0.04 3.93 3.89 1c3gA1 GLN 324 H -0.02 0.82 0.02 -0.55 8.47 8.75 1c3gA1 GLN 324 HA -0.00 0.06 0.78 -0.75 4.36 4.45 1c3gA1 GLN 324 HB2 -0.00 0.09 0.20 -0.04 2.15 2.39 1c3gA1 GLN 324 HB3 0.00 -0.02 -0.01 -0.04 2.02 1.95 1c3gA1 GLN 324 HG2 -0.00 -0.05 -0.03 -0.04 2.40 2.28 1c3gA1 GLN 324 HG3 0.00 -0.06 0.03 -0.04 2.39 2.32 1c3gA1 GLN 324 HE21 0.01 -0.02 0.04 -0.04 6.97 6.96 1c3gA1 GLN 324 HE22 0.01 -0.02 0.02 -0.04 7.69 7.66 1c3gA1 ARG 325 H 0.01 0.12 0.21 -0.55 8.46 8.25 1c3gA1 ARG 325 HA 0.01 0.25 0.91 -0.75 4.34 4.76 1c3gA1 ARG 325 HB2 0.04 -0.05 0.05 -0.04 1.90 1.90 1c3gA1 ARG 325 HB3 0.06 0.05 -0.33 -0.04 1.80 1.55 1c3gA1 ARG 325 HG2 -0.01 0.05 -0.34 -0.04 1.67 1.33 1c3gA1 ARG 325 HG3 0.04 -0.02 -0.13 -0.04 1.67 1.53 1c3gA1 ARG 325 HD2 0.24 0.40 -0.26 -0.04 3.22 3.55 1c3gA1 ARG 325 HD3 0.26 -0.07 -0.10 -0.04 3.22 3.26 1c3gA1 GLY 326 H 0.03 0.89 0.12 -0.55 8.43 8.92 1c3gA1 GLY 326 HA2 0.02 0.02 0.48 -0.51 4.01 4.01 1c3gA1 GLY 326 HA3 0.02 0.08 0.13 -0.51 4.01 3.73 1c3gA1 ASN 327 H 0.02 0.08 0.06 -0.55 8.53 8.15 1c3gA1 ASN 327 HA 0.04 0.03 0.77 -0.75 4.76 4.84 1c3gA1 ASN 327 HB2 0.03 0.04 -0.05 -0.04 2.88 2.86 1c3gA1 ASN 327 HB3 0.05 -0.01 -0.13 -0.04 2.79 2.66 1c3gA1 ASN 327 HD21 0.02 0.06 -0.02 -0.04 7.03 7.04 1c3gA1 ASN 327 HD22 0.02 0.03 -0.04 -0.04 7.74 7.71 1c3gA1 LEU 328 H 0.09 0.26 0.05 -0.55 8.37 8.22 1c3gA1 LEU 328 HA 0.02 0.30 0.96 -0.75 4.35 4.88 1c3gA1 LEU 328 HB2 -0.04 0.12 -0.16 -0.04 1.64 1.52 1c3gA1 LEU 328 HB3 0.10 -0.00 0.13 -0.04 1.64 1.82 1c3gA1 LEU 328 HG 0.10 -0.03 -0.50 -0.04 1.64 1.16 1c3gA1 LEU 328 HD13 0.09 0.10 -0.09 -0.04 0.93 0.99 1c3gA1 LEU 328 HD23 -0.14 -0.01 -0.11 -0.04 0.89 0.58 1c3gA1 ILE 329 H 0.08 0.78 0.39 -0.55 8.25 8.96 1c3gA1 ILE 329 HA 0.12 0.30 1.19 -0.75 4.18 5.03 1c3gA1 ILE 329 HB 0.05 -0.07 0.09 -0.04 1.89 1.92 1c3gA1 ILE 329 HG12 0.05 -0.02 -0.23 -0.04 1.49 1.25 1c3gA1 ILE 329 HG13 0.04 0.01 -0.12 -0.04 1.21 1.09 1c3gA1 ILE 329 HG23 0.04 0.03 -0.11 -0.04 0.93 0.84 1c3gA1 ILE 329 HD13 0.05 0.02 -0.26 -0.04 0.88 0.65 1c3gA1 VAL 330 H 0.12 0.65 0.38 -0.55 8.24 8.83 1c3gA1 VAL 330 HA 0.07 0.39 1.16 -0.75 4.13 4.99 1c3gA1 VAL 330 HB 0.09 -0.08 0.13 -0.04 2.12 2.22 1c3gA1 VAL 330 HG13 -0.21 0.01 -0.09 -0.04 0.97 0.63 1c3gA1 VAL 330 HG23 0.05 -0.00 -0.16 -0.04 0.95 0.80 1c3gA1 LYS 331 H -0.19 0.70 0.49 -0.55 8.42 8.87 1c3gA1 LYS 331 HA -0.23 0.30 0.86 -0.75 4.32 4.49 1c3gA1 LYS 331 HB2 -0.12 -0.06 -0.05 -0.04 1.87 1.61 1c3gA1 LYS 331 HB3 -0.07 0.07 0.03 -0.04 1.79 1.77 1c3gA1 LYS 331 HG2 -0.02 0.12 -0.05 -0.04 1.46 1.46 1c3gA1 LYS 331 HG3 -0.04 -0.08 -0.36 -0.04 1.46 0.94 1c3gA1 LYS 331 HD2 -0.03 -0.04 -0.17 -0.04 1.69 1.41 1c3gA1 LYS 331 HD3 -0.03 0.02 -0.09 -0.04 1.68 1.54 1c3gA1 LYS 331 HE2 0.00 0.05 -0.09 -0.04 2.99 2.91 1c3gA1 LYS 331 HE3 0.00 -0.04 -0.14 -0.04 2.99 2.78 1c3gA1 TYR 332 H 0.03 0.40 0.21 -0.55 8.29 8.38 1c3gA1 TYR 332 HA -0.05 0.26 1.02 -0.75 4.56 5.04 1c3gA1 TYR 332 HB2 0.03 0.04 0.02 -0.04 3.06 3.11 1c3gA1 TYR 332 HB3 -0.02 -0.04 -0.01 -0.04 2.98 2.87 1c3gA1 TYR 332 HD2 -0.05 0.10 -0.12 -0.04 7.15 7.04 1c3gA1 TYR 332 HE2 0.12 -0.02 -0.24 -0.04 6.85 6.67 1c3gA1 LYS 333 H 0.04 0.57 0.05 -0.55 8.42 8.52 1c3gA1 LYS 333 HA 0.03 0.22 0.84 -0.75 4.32 4.65 1c3gA1 LYS 333 HB2 -0.04 0.02 -0.12 -0.04 1.87 1.69 1c3gA1 LYS 333 HB3 -0.03 -0.05 0.05 -0.04 1.79 1.73 1c3gA1 LYS 333 HG2 -0.02 -0.03 -0.01 -0.04 1.46 1.36 1c3gA1 LYS 333 HG3 0.01 0.03 -0.20 -0.04 1.46 1.26 1c3gA1 LYS 333 HD2 -0.02 0.05 -0.03 -0.04 1.69 1.66 1c3gA1 LYS 333 HD3 -0.03 -0.00 -0.05 -0.04 1.68 1.55 1c3gA1 LYS 333 HE2 -0.01 0.00 -0.07 -0.04 2.99 2.87 1c3gA1 LYS 333 HE3 -0.02 -0.00 -0.04 -0.04 2.99 2.89 1c3gA1 VAL 334 H 0.09 0.26 -0.21 -0.55 8.24 7.84 1c3gA1 VAL 334 HA 0.11 0.01 0.29 -0.75 4.13 3.79 1c3gA1 VAL 334 HB 0.14 0.01 -0.05 -0.04 2.12 2.18 1c3gA1 VAL 334 HG13 0.08 0.03 0.06 -0.04 0.97 1.10 1c3gA1 VAL 334 HG23 0.36 -0.01 -0.34 -0.04 0.95 0.93 1c3gA1 ASP 335 H 0.12 0.54 0.25 -0.55 8.40 8.77 1c3gA1 ASP 335 HA 0.10 0.06 0.54 -0.75 4.63 4.58 1c3gA1 ASP 335 HB2 0.06 0.05 0.12 -0.04 2.71 2.90 1c3gA1 ASP 335 HB3 0.08 0.09 0.31 -0.04 2.70 3.14 1c3gA1 TYR 336 H 0.18 0.17 0.17 -0.55 8.29 8.26 1c3gA1 TYR 336 HA -0.06 0.15 0.85 -0.75 4.56 4.74 1c3gA1 TYR 336 HB2 -0.03 -0.00 0.07 -0.04 3.06 3.06 1c3gA1 TYR 336 HB3 -0.09 0.09 -0.14 -0.04 2.98 2.80 1c3gA1 TYR 336 HD2 -0.02 0.01 -0.25 -0.04 7.15 6.85 1c3gA1 TYR 336 HE2 0.05 -0.00 -0.05 -0.04 6.85 6.81 1c3gA1 PRO 337 HA -0.05 -0.00 0.45 -0.51 4.44 4.33 1c3gA1 PRO 337 HB2 -0.18 -0.01 -0.09 -0.04 2.28 1.96 1c3gA1 PRO 337 HB3 -0.13 0.00 0.04 -0.04 2.02 1.89 1c3gA1 PRO 337 HG2 -0.71 0.07 0.06 -0.04 2.03 1.41 1c3gA1 PRO 337 HG3 -0.63 0.02 0.07 -0.04 2.03 1.44 1c3gA1 PRO 337 HD2 -0.94 0.15 0.18 -0.04 3.68 3.03 1c3gA1 PRO 337 HD3 -0.73 0.15 0.24 -0.04 3.65 3.26 1c3gA1 ILE 338 H -0.01 0.11 0.16 -0.55 8.25 7.95 1c3gA1 ILE 338 HA 0.00 0.13 0.41 -0.75 4.18 3.97 1c3gA1 ILE 338 HB -0.00 -0.07 0.10 -0.04 1.89 1.88 1c3gA1 ILE 338 HG12 0.01 0.05 0.05 -0.04 1.49 1.56 1c3gA1 ILE 338 HG13 0.01 0.00 0.15 -0.04 1.21 1.33 1c3gA1 ILE 338 HG23 -0.00 0.01 -0.08 -0.04 0.93 0.82 1c3gA1 ILE 338 HD13 0.01 -0.00 0.03 -0.04 0.88 0.87 1c3gA1 SER 339 H -0.02 0.09 -0.19 -0.55 8.46 7.80 1c3gA1 SER 339 HA -0.02 0.24 0.75 -0.75 4.49 4.70 1c3gA1 SER 339 HB2 -0.01 0.07 -0.01 -0.04 3.95 3.96 1c3gA1 SER 339 HB3 -0.01 -0.04 -0.08 -0.04 3.93 3.76 1c3gA1 LEU 340 H -0.05 0.24 -0.06 -0.55 8.37 7.95 1c3gA1 LEU 340 HA -0.05 -0.03 0.54 -0.75 4.35 4.06 1c3gA1 LEU 340 HB2 -0.04 -0.00 -0.18 -0.04 1.64 1.38 1c3gA1 LEU 340 HB3 -0.09 -0.01 -0.02 -0.04 1.64 1.49 1c3gA1 LEU 340 HG -0.06 -0.03 0.09 -0.04 1.64 1.60 1c3gA1 LEU 340 HD13 -0.03 0.02 0.00 -0.04 0.93 0.88 1c3gA1 LEU 340 HD23 -0.15 0.02 -0.05 -0.04 0.89 0.67 1c3gA1 ASN 341 H -0.01 0.05 0.15 -0.55 8.53 8.17 1c3gA1 ASN 341 HA -0.01 0.16 0.36 -0.75 4.76 4.51 1c3gA1 ASN 341 HB2 -0.00 -0.13 0.21 -0.04 2.88 2.92 1c3gA1 ASN 341 HB3 -0.00 0.12 0.15 -0.04 2.79 3.01 1c3gA1 ASN 341 HD21 0.00 0.03 0.03 -0.04 7.03 7.04 1c3gA1 ASN 341 HD22 -0.00 0.09 0.07 -0.04 7.74 7.86 1c3gA1 ASP 342 H -0.00 0.13 0.11 -0.55 8.40 8.08 1c3gA1 ASP 342 HA -0.00 0.19 0.37 -0.75 4.63 4.43 1c3gA1 ASP 342 HB2 -0.00 0.00 0.19 -0.04 2.71 2.86 1c3gA1 ASP 342 HB3 -0.00 -0.08 0.15 -0.04 2.70 2.72 1c3gA1 ALA 343 H 0.00 0.11 0.03 -0.55 8.40 8.00 1c3gA1 ALA 343 HA 0.00 0.10 0.30 -0.75 4.34 3.98 1c3gA1 ALA 343 HB3 0.00 0.01 0.05 -0.04 1.41 1.44 1c3gA1 GLN 344 H -0.00 -0.04 -0.61 -0.55 8.47 7.27 1c3gA1 GLN 344 HA 0.01 0.06 0.39 -0.75 4.36 4.07 1c3gA1 GLN 344 HB2 -0.01 -0.01 -0.09 -0.04 2.15 2.00 1c3gA1 GLN 344 HB3 -0.02 0.06 -0.02 -0.04 2.02 1.99 1c3gA1 GLN 344 HG2 0.02 0.07 0.03 -0.04 2.40 2.48 1c3gA1 GLN 344 HG3 0.01 -0.04 -0.00 -0.04 2.39 2.31 1c3gA1 GLN 344 HE21 -0.02 0.15 0.12 -0.04 6.97 7.17 1c3gA1 GLN 344 HE22 -0.04 0.03 0.13 -0.04 7.69 7.78 1c3gA1 LYS 345 H -0.01 0.61 -0.27 -0.55 8.42 8.20 1c3gA1 LYS 345 HA -0.02 -0.04 0.28 -0.75 4.32 3.79 1c3gA1 LYS 345 HB2 -0.01 0.27 0.11 -0.04 1.87 2.19 1c3gA1 LYS 345 HB3 -0.01 0.01 0.13 -0.04 1.79 1.88 1c3gA1 LYS 345 HG2 -0.01 -0.04 0.13 -0.04 1.46 1.50 1c3gA1 LYS 345 HG3 -0.01 -0.04 0.14 -0.04 1.46 1.50 1c3gA1 LYS 345 HD2 -0.01 0.07 0.04 -0.04 1.69 1.75 1c3gA1 LYS 345 HD3 -0.01 -0.05 0.01 -0.04 1.68 1.59 1c3gA1 LYS 345 HE2 -0.00 -0.02 0.03 -0.04 2.99 2.95 1c3gA1 LYS 345 HE3 -0.01 -0.00 0.04 -0.04 2.99 2.98 1c3gA1 ARG 346 H 0.00 0.19 -1.23 -0.55 8.46 6.87 1c3gA1 ARG 346 HA 0.00 0.18 0.91 -0.75 4.34 4.67 1c3gA1 ARG 346 HB2 0.00 0.11 0.16 -0.04 1.90 2.14 1c3gA1 ARG 346 HB3 0.00 -0.04 -0.03 -0.04 1.80 1.70 1c3gA1 ARG 346 HG2 0.00 -0.01 -0.13 -0.04 1.67 1.49 1c3gA1 ARG 346 HG3 -0.00 0.12 -0.39 -0.04 1.67 1.36 1c3gA1 ARG 346 HD2 0.00 -0.09 -0.11 -0.04 3.22 2.98 1c3gA1 ARG 346 HD3 0.00 -0.01 -0.06 -0.04 3.22 3.11 1c3gA1 ALA 347 H 0.01 0.28 0.17 -0.55 8.40 8.31 1c3gA1 ALA 347 HA 0.01 0.01 0.33 -0.75 4.34 3.94 1c3gA1 ALA 347 HB3 0.02 0.01 0.11 -0.04 1.41 1.50 1c3gA1 ILE 348 H 0.02 0.17 -0.35 -0.55 8.25 7.54 1c3gA1 ILE 348 HA 0.05 -0.02 0.30 -0.75 4.18 3.76 1c3gA1 ILE 348 HB 0.00 0.03 -0.07 -0.04 1.89 1.82 1c3gA1 ILE 348 HG12 0.02 -0.05 0.02 -0.04 1.49 1.43 1c3gA1 ILE 348 HG13 0.01 0.12 0.03 -0.04 1.21 1.33 1c3gA1 ILE 348 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.78 1c3gA1 ILE 348 HD13 -0.06 -0.02 -0.07 -0.04 0.88 0.69 1c3gA1 ASP 349 H 0.01 0.43 -0.26 -0.55 8.40 8.04 1c3gA1 ASP 349 HA 0.02 0.06 0.30 -0.75 4.63 4.25 1c3gA1 ASP 349 HB2 0.01 -0.00 0.06 -0.04 2.71 2.73 1c3gA1 ASP 349 HB3 0.01 0.04 0.07 -0.04 2.70 2.77