============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 3 1.000 23.957 24.682 30.374 -99.200 -91.000 HIS 14 0.900 24.815 32.413 40.624 -99.200 -91.000 PHE 18 1.000 18.723 46.070 35.096 -99.200 -91.000 HIS 21 0.900 29.850 51.691 29.442 -99.200 -91.000 PHE 35 1.000 19.176 45.507 28.364 -99.200 -91.000 PHE 59 1.000 10.476 69.738 22.567 -99.200 -91.000 PHE 71 1.000 3.921 42.585 23.348 -99.200 -91.000 PHE 79 1.000 15.885 28.808 33.731 -99.200 -91.000 HIS 88 0.900 15.087 47.071 19.737 -99.200 -91.000 PHE 96 1.000 17.679 52.948 19.909 -99.200 -91.000 TYR 97 0.840 14.021 51.232 9.285 -99.200 -91.000 PHE 109 1.000 19.988 56.733 22.217 -99.200 -91.000 TYR 128 0.840 21.964 50.146 29.658 -99.200 -91.000 TRP 135 1.040 27.913 51.343 15.357 -99.200 -91.000 TRP6 135 1.020 25.643 51.781 14.868 -99.200 -91.000 HIS 137 0.900 32.983 48.659 22.496 -99.200 -91.000 PHE 139 1.000 27.241 43.476 27.072 -99.200 -91.000 PHE 140 1.000 36.057 40.628 26.642 -99.200 -91.000 PHE 145 1.000 27.164 23.807 32.266 -99.200 -91.000 TYR 149 0.840 27.868 36.917 38.469 -99.200 -91.000 PHE 152 1.000 26.446 41.711 34.854 -99.200 -91.000 HIS 153 0.900 29.028 45.931 35.162 -99.200 -91.000 PHE 156 1.000 35.028 40.979 22.131 -99.200 -91.000 TYR 163 0.840 26.309 49.459 6.474 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k6nA1 GLN 44 HA -0.05 -0.12 0.22 -0.75 4.36 3.66 3k6nA1 GLN 44 HB2 -0.19 -0.06 0.05 -0.04 2.15 1.91 3k6nA1 GLN 44 HB3 -0.35 -0.03 0.08 -0.04 2.02 1.68 3k6nA1 GLN 44 HG2 -0.49 0.03 -0.03 -0.04 2.40 1.87 3k6nA1 GLN 44 HG3 -0.16 0.13 -0.25 -0.04 2.39 2.08 3k6nA1 GLN 44 HE21 -0.07 -0.07 0.00 -0.04 6.97 6.79 3k6nA1 GLN 44 HE22 -0.16 0.04 -0.00 -0.04 7.69 7.52 3k6nA1 ARG 45 H 0.02 0.03 0.07 -0.55 8.46 8.03 3k6nA1 ARG 45 HA -0.01 0.11 0.62 -0.75 4.34 4.31 3k6nA1 ARG 45 HB2 0.08 -0.03 0.10 -0.04 1.90 2.01 3k6nA1 ARG 45 HB3 0.04 -0.00 0.07 -0.04 1.80 1.87 3k6nA1 ARG 45 HG2 0.04 -0.04 0.01 -0.04 1.67 1.64 3k6nA1 ARG 45 HG3 0.07 -0.01 -0.50 -0.04 1.67 1.19 3k6nA1 ARG 45 HD2 0.03 -0.01 0.02 -0.04 3.22 3.21 3k6nA1 ARG 45 HD3 0.03 -0.15 -0.02 -0.04 3.22 3.05 3k6nA1 PHE 46 H 0.15 0.09 0.17 -0.55 8.34 8.20 3k6nA1 PHE 46 HA 0.02 0.23 0.54 -0.75 4.62 4.66 3k6nA1 PHE 46 HB2 -0.06 -0.04 0.07 -0.04 3.15 3.08 3k6nA1 PHE 46 HB3 -0.13 0.01 0.03 -0.04 3.06 2.93 3k6nA1 PHE 46 HD2 -0.43 -0.01 0.03 -0.04 7.28 6.83 3k6nA1 PHE 46 HE2 -0.57 -0.02 -0.01 -0.04 7.38 6.74 3k6nA1 PHE 46 HZ -0.29 -0.03 -0.01 -0.04 7.32 6.96 3k6nA1 VAL 47 H 0.18 0.09 -0.03 -0.55 8.24 7.93 3k6nA1 VAL 47 HA 0.14 0.28 0.93 -0.75 4.13 4.72 3k6nA1 VAL 47 HB 0.11 -0.07 0.03 -0.04 2.12 2.14 3k6nA1 VAL 47 HG13 0.08 0.10 -0.22 -0.04 0.97 0.89 3k6nA1 VAL 47 HG23 0.28 -0.02 -0.21 -0.04 0.95 0.96 3k6nA1 ASP 48 H 0.07 0.70 0.12 -0.55 8.40 8.75 3k6nA1 ASP 48 HA 0.04 0.12 0.53 -0.75 4.63 4.57 3k6nA1 ASP 48 HB2 0.04 -0.04 0.08 -0.04 2.71 2.76 3k6nA1 ASP 48 HB3 0.03 -0.15 0.12 -0.04 2.70 2.66 3k6nA1 LYS 49 H 0.02 0.15 0.16 -0.55 8.42 8.21 3k6nA1 LYS 49 HA 0.02 0.14 0.36 -0.75 4.32 4.09 3k6nA1 LYS 49 HB2 0.01 -0.03 0.08 -0.04 1.87 1.90 3k6nA1 LYS 49 HB3 0.01 0.04 0.08 -0.04 1.79 1.88 3k6nA1 LYS 49 HG2 0.02 -0.04 0.13 -0.04 1.46 1.53 3k6nA1 LYS 49 HG3 0.01 0.02 0.06 -0.04 1.46 1.51 3k6nA1 LYS 49 HD2 0.02 0.04 0.01 -0.04 1.69 1.71 3k6nA1 LYS 49 HD3 0.02 0.02 0.03 -0.04 1.68 1.70 3k6nA1 LYS 49 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 3k6nA1 LYS 49 HE3 0.01 0.01 0.06 -0.04 2.99 3.03 3k6nA1 ASN 50 H 0.02 0.00 -0.25 -0.55 8.53 7.76 3k6nA1 ASN 50 HA 0.01 0.21 0.69 -0.75 4.76 4.92 3k6nA1 ASN 50 HB2 0.02 0.05 0.14 -0.04 2.88 3.04 3k6nA1 ASN 50 HB3 0.01 -0.02 0.05 -0.04 2.79 2.79 3k6nA1 ASN 50 HD21 0.02 0.02 -0.03 -0.04 7.03 7.00 3k6nA1 ASN 50 HD22 0.02 0.03 -0.00 -0.04 7.74 7.75 3k6nA1 GLY 51 H 0.03 0.46 -0.51 -0.55 8.43 7.87 3k6nA1 GLY 51 HA2 0.04 0.07 0.23 -0.51 4.01 3.83 3k6nA1 GLY 51 HA3 0.03 0.17 0.66 -0.51 4.01 4.37 3k6nA1 ARG 52 H 0.04 -0.05 -0.23 -0.55 8.46 7.67 3k6nA1 ARG 52 HA 0.06 0.10 0.47 -0.75 4.34 4.22 3k6nA1 ARG 52 HB2 0.04 -0.12 0.04 -0.04 1.90 1.81 3k6nA1 ARG 52 HB3 0.04 0.14 -0.01 -0.04 1.80 1.94 3k6nA1 ARG 52 HG2 0.03 -0.05 -0.04 -0.04 1.67 1.56 3k6nA1 ARG 52 HG3 0.03 0.01 -0.00 -0.04 1.67 1.66 3k6nA1 ARG 52 HD2 0.04 0.03 -0.08 -0.04 3.22 3.17 3k6nA1 ARG 52 HD3 0.03 -0.00 -0.02 -0.04 3.22 3.19 3k6nA1 CYS 53 H 0.08 0.12 0.25 -0.55 8.50 8.40 3k6nA1 CYS 53 HA 0.12 0.20 0.88 -0.75 4.58 5.03 3k6nA1 CYS 53 HB2 0.06 -0.02 0.19 -0.04 2.97 3.16 3k6nA1 CYS 53 HB3 0.06 0.08 0.15 -0.04 2.97 3.22 3k6nA1 ASN 54 H 0.12 0.80 0.27 -0.55 8.53 9.18 3k6nA1 ASN 54 HA 0.05 0.12 0.84 -0.75 4.76 5.01 3k6nA1 ASN 54 HB2 0.16 0.16 0.19 -0.04 2.88 3.35 3k6nA1 ASN 54 HB3 0.07 -0.03 0.17 -0.04 2.79 2.95 3k6nA1 ASN 54 HD21 0.06 -0.21 -0.30 -0.04 7.03 6.54 3k6nA1 ASN 54 HD22 0.10 0.60 -0.27 -0.04 7.74 8.13 3k6nA1 VAL 55 H 0.01 0.10 -0.29 -0.55 8.24 7.52 3k6nA1 VAL 55 HA 0.09 0.42 0.99 -0.75 4.13 4.88 3k6nA1 VAL 55 HB -0.10 -0.04 0.11 -0.04 2.12 2.05 3k6nA1 VAL 55 HG13 -0.09 -0.03 -0.23 -0.04 0.97 0.58 3k6nA1 VAL 55 HG23 0.07 0.04 -0.05 -0.04 0.95 0.97 3k6nA1 GLN 56 H -0.00 1.03 0.38 -0.55 8.47 9.33 3k6nA1 GLN 56 HA -0.11 0.09 0.86 -0.75 4.36 4.44 3k6nA1 HIS 57 H -0.15 0.23 0.08 -0.55 8.41 8.02 3k6nA1 HIS 57 HA 0.28 0.13 0.40 -0.75 4.63 4.68 3k6nA1 HIS 57 HB2 0.00 -0.01 0.11 -0.04 3.26 3.33 3k6nA1 HIS 57 HB3 -0.01 -0.00 0.09 -0.04 3.20 3.23 3k6nA1 HIS 57 HD2 0.01 -0.03 0.04 -0.04 6.97 6.94 3k6nA1 HIS 57 HE1 0.05 0.10 -0.12 -0.04 7.75 7.74 3k6nA1 THR 193 HA 0.05 -0.00 0.22 -0.75 4.39 3.91 3k6nA1 THR 193 HB 0.01 -0.00 0.08 -0.04 4.32 4.36 3k6nA1 THR 193 HG23 -0.05 -0.00 -0.02 -0.04 1.22 1.10 3k6nA1 LEU 194 H -0.13 0.25 0.09 -0.55 8.37 8.04 3k6nA1 LEU 194 HA -0.50 0.23 0.83 -0.75 4.35 4.16 3k6nA1 LEU 194 HB2 -0.34 0.01 0.31 -0.04 1.64 1.59 3k6nA1 LEU 194 HB3 -0.59 -0.05 0.26 -0.04 1.64 1.21 3k6nA1 LEU 194 HG -0.31 -0.05 -0.08 -0.04 1.64 1.16 3k6nA1 LEU 194 HD13 -0.51 0.04 0.02 -0.04 0.93 0.44 3k6nA1 LEU 194 HD23 -0.10 0.02 -0.45 -0.04 0.89 0.32 3k6nA1 MET 195 H -0.03 0.16 -0.11 -0.55 8.47 7.94 3k6nA1 MET 195 HA -0.21 0.04 0.70 -0.75 4.52 4.29 3k6nA1 MET 195 HB2 -0.05 0.02 0.12 -0.04 2.15 2.20 3k6nA1 MET 195 HB3 -0.44 0.02 -0.07 -0.04 2.03 1.50 3k6nA1 MET 195 HG2 -0.15 0.37 -0.00 -0.04 2.63 2.81 3k6nA1 MET 195 HG3 -0.09 -0.02 0.00 -0.04 2.56 2.41 3k6nA1 MET 195 HE3 -0.27 0.00 -0.09 -0.04 2.10 1.70 3k6nA1 PHE 196 H 0.28 0.16 0.00 -0.55 8.34 8.23 3k6nA1 PHE 196 HA 0.37 0.36 0.99 -0.75 4.62 5.58 3k6nA1 PHE 196 HB2 0.14 -0.03 -0.06 -0.04 3.15 3.16 3k6nA1 PHE 196 HB3 0.27 0.09 -0.03 -0.04 3.06 3.35 3k6nA1 PHE 196 HD2 0.21 0.04 -0.13 -0.04 7.28 7.35 3k6nA1 PHE 196 HE2 0.13 -0.03 -0.28 -0.04 7.38 7.15 3k6nA1 PHE 196 HZ 0.08 0.06 -0.27 -0.04 7.32 7.14 3k6nA1 SER 197 H 0.44 0.42 0.20 -0.55 8.46 8.97 3k6nA1 SER 197 HA 0.62 0.01 0.40 -0.75 4.49 4.77 3k6nA1 SER 197 HB2 0.45 0.04 0.16 -0.04 3.95 4.56 3k6nA1 SER 197 HB3 -0.17 0.02 0.16 -0.04 3.93 3.90 3k6nA1 GLU 198 H 0.61 0.08 0.21 -0.55 8.60 8.95 3k6nA1 GLU 198 HA 0.16 0.08 0.44 -0.75 4.29 4.22 3k6nA1 GLU 198 HB2 -0.14 -0.02 0.11 -0.04 2.09 2.00 3k6nA1 GLU 198 HB3 -0.25 0.00 0.17 -0.04 1.99 1.87 3k6nA1 GLU 198 HG2 -0.12 -0.05 0.18 -0.04 2.34 2.31 3k6nA1 GLU 198 HG3 -0.60 0.06 -0.01 -0.04 2.34 1.75 3k6nA1 HIS 199 H 0.34 0.06 -0.10 -0.55 8.41 8.16 3k6nA1 HIS 199 HA 0.31 0.27 1.09 -0.75 4.63 5.54 3k6nA1 HIS 199 HB2 0.07 -0.04 -0.00 -0.04 3.26 3.26 3k6nA1 HIS 199 HB3 0.01 0.12 0.09 -0.04 3.20 3.38 3k6nA1 HIS 199 HD2 0.12 0.27 -0.15 -0.04 6.97 7.17 3k6nA1 HIS 199 HE1 0.03 -0.04 -0.02 -0.04 7.75 7.67 3k6nA1 ALA 200 H 0.05 0.64 0.43 -0.55 8.40 8.97 3k6nA1 ALA 200 HA 0.07 0.20 0.96 -0.75 4.34 4.82 3k6nA1 ALA 200 HB3 -0.49 -0.03 0.02 -0.04 1.41 0.87 3k6nA1 VAL 201 H 0.02 0.65 0.41 -0.55 8.24 8.77 3k6nA1 VAL 201 HA -0.14 0.09 0.88 -0.75 4.13 4.21 3k6nA1 VAL 201 HB -0.18 0.07 -0.01 -0.04 2.12 1.96 3k6nA1 VAL 201 HG13 -0.42 -0.01 -0.45 -0.04 0.97 0.04 3k6nA1 VAL 201 HG23 -0.08 -0.02 -0.24 -0.04 0.95 0.57 3k6nA1 ILE 202 H -0.25 0.47 0.15 -0.55 8.25 8.08 3k6nA1 ILE 202 HA -0.28 0.46 1.09 -0.75 4.18 4.69 3k6nA1 ILE 202 HB -0.67 -0.09 0.03 -0.04 1.89 1.13 3k6nA1 ILE 202 HG12 -0.27 0.04 -0.12 -0.04 1.49 1.10 3k6nA1 ILE 202 HG13 -0.21 -0.06 -0.55 -0.04 1.21 0.35 3k6nA1 ILE 202 HG23 -0.92 -0.01 -0.22 -0.04 0.93 -0.26 3k6nA1 ILE 202 HD13 -0.23 -0.01 -0.18 -0.04 0.88 0.43 3k6nA1 SER 203 H -0.26 0.63 0.34 -0.55 8.46 8.63 3k6nA1 SER 203 HA -0.36 0.04 0.56 -0.75 4.49 3.98 3k6nA1 SER 203 HB2 -0.19 -0.08 0.08 -0.04 3.95 3.71 3k6nA1 SER 203 HB3 -0.24 0.04 -0.06 -0.04 3.93 3.63 3k6nA1 MET 204 H -0.14 0.17 0.12 -0.55 8.47 8.08 3k6nA1 MET 204 HA -0.09 0.27 0.63 -0.75 4.52 4.57 3k6nA1 MET 204 HB2 -0.06 0.05 0.07 -0.04 2.15 2.17 3k6nA1 MET 204 HB3 -0.04 -0.09 -0.12 -0.04 2.03 1.74 3k6nA1 MET 204 HG2 -0.08 -0.02 0.02 -0.04 2.63 2.51 3k6nA1 MET 204 HG3 -0.02 0.04 -0.02 -0.04 2.56 2.52 3k6nA1 MET 204 HE3 0.02 -0.01 -0.30 -0.04 2.10 1.76 3k6nA1 ARG 205 H -0.06 0.48 0.18 -0.55 8.46 8.51 3k6nA1 ARG 205 HA -0.04 0.08 0.64 -0.75 4.34 4.26 3k6nA1 ARG 205 HB2 -0.06 0.11 -0.16 -0.04 1.90 1.75 3k6nA1 ARG 205 HB3 -0.06 0.03 -0.00 -0.04 1.80 1.73 3k6nA1 ARG 205 HG2 -0.04 -0.02 -0.31 -0.04 1.67 1.26 3k6nA1 ARG 205 HG3 -0.04 -0.02 -0.00 -0.04 1.67 1.56 3k6nA1 ARG 205 HD2 -0.05 -0.01 -0.12 -0.04 3.22 3.00 3k6nA1 ARG 205 HD3 -0.05 -0.00 -0.08 -0.04 3.22 3.05 3k6nA1 ASP 206 H -0.03 0.20 0.10 -0.55 8.40 8.12 3k6nA1 ASP 206 HA -0.02 0.05 0.32 -0.75 4.63 4.23 3k6nA1 ASP 206 HB2 -0.03 0.19 -0.06 -0.04 2.71 2.76 3k6nA1 ASP 206 HB3 -0.02 0.01 0.20 -0.04 2.70 2.85 3k6nA1 GLY 207 H -0.02 0.02 -0.29 -0.55 8.43 7.59 3k6nA1 GLY 207 HA2 -0.00 -0.01 0.21 -0.51 4.01 3.70 3k6nA1 GLY 207 HA3 -0.01 0.12 0.41 -0.51 4.01 4.03 3k6nA1 LYS 208 H -0.03 0.33 -0.36 -0.55 8.42 7.81 3k6nA1 LYS 208 HA -0.01 0.17 1.00 -0.75 4.32 4.73 3k6nA1 LYS 208 HB2 -0.04 0.05 -0.04 -0.04 1.87 1.80 3k6nA1 LYS 208 HB3 -0.03 0.02 -0.02 -0.04 1.79 1.72 3k6nA1 LYS 208 HG2 -0.02 0.11 -0.36 -0.04 1.46 1.16 3k6nA1 LYS 208 HG3 -0.03 -0.05 -0.09 -0.04 1.46 1.25 3k6nA1 LYS 208 HD2 -0.01 -0.05 -0.01 -0.04 1.69 1.58 3k6nA1 LYS 208 HD3 -0.00 0.22 -0.09 -0.04 1.68 1.78 3k6nA1 LYS 208 HE2 -0.01 0.05 -0.06 -0.04 2.99 2.94 3k6nA1 LYS 208 HE3 -0.01 -0.05 -0.04 -0.04 2.99 2.84 3k6nA1 LEU 209 H -0.01 0.15 0.15 -0.55 8.37 8.11 3k6nA1 LEU 209 HA -0.11 0.06 0.33 -0.75 4.35 3.87 3k6nA1 LEU 209 HB2 0.01 -0.00 0.10 -0.04 1.64 1.71 3k6nA1 LEU 209 HB3 -0.02 -0.03 0.17 -0.04 1.64 1.72 3k6nA1 LEU 209 HG -0.26 0.01 -0.18 -0.04 1.64 1.16 3k6nA1 LEU 209 HD13 -0.35 0.01 -0.15 -0.04 0.93 0.41 3k6nA1 LEU 209 HD23 0.04 0.00 -0.01 -0.04 0.89 0.87 3k6nA1 THR 210 H -0.17 0.70 0.38 -0.55 8.28 8.65 3k6nA1 THR 210 HA -0.10 0.12 1.15 -0.75 4.39 4.81 3k6nA1 THR 210 HB -0.09 0.03 0.01 -0.04 4.32 4.23 3k6nA1 THR 210 HG23 -0.06 0.02 -0.31 -0.04 1.22 0.84 3k6nA1 LEU 211 H 0.00 0.57 0.33 -0.55 8.37 8.73 3k6nA1 LEU 211 HA -0.09 0.27 0.89 -0.75 4.35 4.67 3k6nA1 LEU 211 HB2 -0.02 -0.06 0.05 -0.04 1.64 1.57 3k6nA1 LEU 211 HB3 0.24 -0.03 0.20 -0.04 1.64 2.01 3k6nA1 LEU 211 HG 0.14 0.05 -0.35 -0.04 1.64 1.44 3k6nA1 LEU 211 HD13 -0.12 0.04 -0.10 -0.04 0.93 0.71 3k6nA1 LEU 211 HD23 0.17 -0.03 -0.13 -0.04 0.89 0.86 3k6nA1 MET 212 H 0.01 0.73 0.42 -0.55 8.47 9.08 3k6nA1 MET 212 HA -0.03 0.40 1.07 -0.75 4.52 5.20 3k6nA1 MET 212 HB2 0.12 -0.05 -0.03 -0.04 2.15 2.14 3k6nA1 MET 212 HB3 0.02 0.01 -0.03 -0.04 2.03 1.99 3k6nA1 MET 212 HG2 -0.06 0.06 -0.21 -0.04 2.63 2.37 3k6nA1 MET 212 HG3 -0.04 -0.09 -0.72 -0.04 2.56 1.67 3k6nA1 MET 212 HE3 -0.09 0.04 -0.17 -0.04 2.10 1.84 3k6nA1 PHE 213 H -0.34 0.54 0.33 -0.55 8.34 8.32 3k6nA1 PHE 213 HA 0.14 0.17 0.59 -0.75 4.62 4.77 3k6nA1 PHE 213 HB2 0.03 0.09 0.08 -0.04 3.15 3.31 3k6nA1 PHE 213 HB3 -0.29 0.01 -0.07 -0.04 3.06 2.67 3k6nA1 PHE 213 HD2 0.11 0.06 -0.34 -0.04 7.28 7.06 3k6nA1 PHE 213 HE2 0.19 -0.01 -0.23 -0.04 7.38 7.30 3k6nA1 PHE 213 HZ 0.12 -0.02 -0.19 -0.04 7.32 7.19 3k6nA1 ARG 214 H -0.07 0.18 0.22 -0.55 8.46 8.23 3k6nA1 ARG 214 HA -0.37 0.34 1.21 -0.75 4.34 4.77 3k6nA1 ARG 214 HB2 -1.09 -0.01 -0.05 -0.04 1.90 0.71 3k6nA1 ARG 214 HB3 -0.81 -0.02 0.08 -0.04 1.80 1.00 3k6nA1 ARG 214 HG2 -1.10 -0.05 -0.28 -0.04 1.67 0.19 3k6nA1 ARG 214 HG3 -0.33 0.08 -0.05 -0.04 1.67 1.33 3k6nA1 ARG 214 HD2 -0.31 -0.07 -0.22 -0.04 3.22 2.58 3k6nA1 ARG 214 HD3 -0.47 -0.05 -0.26 -0.04 3.22 2.40 3k6nA1 VAL 215 H -0.10 0.69 0.39 -0.55 8.24 8.67 3k6nA1 VAL 215 HA 0.15 0.32 1.02 -0.75 4.13 4.86 3k6nA1 VAL 215 HB 0.01 -0.04 0.11 -0.04 2.12 2.16 3k6nA1 VAL 215 HG13 -0.05 0.03 -0.20 -0.04 0.97 0.70 3k6nA1 VAL 215 HG23 0.37 -0.02 -0.20 -0.04 0.95 1.06 3k6nA1 GLY 216 H 0.07 0.71 0.18 -0.55 8.43 8.85 3k6nA1 GLY 216 HA2 0.18 0.04 0.81 -0.51 4.01 4.53 3k6nA1 GLY 216 HA3 0.08 0.23 0.43 -0.51 4.01 4.24 3k6nA1 ASN 217 H -0.12 0.40 0.07 -0.55 8.53 8.33 3k6nA1 ASN 217 HA -0.09 0.11 0.22 -0.75 4.76 4.24 3k6nA1 ASN 217 HB2 -0.07 0.15 -0.52 -0.04 2.88 2.40 3k6nA1 ASN 217 HB3 -0.15 -0.04 -0.06 -0.04 2.79 2.50 3k6nA1 ASN 217 HD21 -0.04 -0.04 0.08 -0.04 7.03 6.98 3k6nA1 ASN 217 HD22 -0.05 0.14 0.00 -0.04 7.74 7.79 3k6nA1 VAL 224 HA 0.05 -0.06 0.28 -0.75 4.13 3.64 3k6nA1 GLU 225 H 0.04 0.13 0.11 -0.55 8.60 8.33 3k6nA1 GLU 225 HA 0.03 0.01 0.29 -0.75 4.29 3.87 3k6nA1 GLU 225 HB2 0.03 -0.06 -0.11 -0.04 2.09 1.90 3k6nA1 GLU 225 HB3 0.03 0.15 -0.04 -0.04 1.99 2.08 3k6nA1 GLU 225 HG2 0.03 0.03 0.13 -0.04 2.34 2.49 3k6nA1 GLU 225 HG3 0.03 -0.02 0.05 -0.04 2.34 2.36 3k6nA1 ALA 226 H 0.05 0.04 -0.31 -0.55 8.40 7.63 3k6nA1 ALA 226 HA 0.05 0.33 0.74 -0.75 4.34 4.71 3k6nA1 ALA 226 HB3 0.05 0.04 0.07 -0.04 1.41 1.53 3k6nA1 GLN 227 H 0.06 0.72 0.56 -0.55 8.47 9.26 3k6nA1 GLN 227 HA 0.07 0.31 1.18 -0.75 4.36 5.17 3k6nA1 GLN 227 HB2 0.06 -0.05 -0.09 -0.04 2.15 2.02 3k6nA1 GLN 227 HB3 0.06 0.01 0.11 -0.04 2.02 2.17 3k6nA1 GLN 227 HG2 0.08 -0.02 -0.31 -0.04 2.40 2.12 3k6nA1 GLN 227 HG3 0.08 0.05 0.02 -0.04 2.39 2.50 3k6nA1 GLN 227 HE21 0.11 -0.06 -0.05 -0.04 6.97 6.93 3k6nA1 GLN 227 HE22 0.10 0.03 -0.09 -0.04 7.69 7.69 3k6nA1 ILE 228 H 0.09 0.48 0.37 -0.55 8.25 8.64 3k6nA1 ILE 228 HA 0.14 0.34 1.24 -0.75 4.18 5.15 3k6nA1 ILE 228 HB 0.16 -0.01 -0.08 -0.04 1.89 1.91 3k6nA1 ILE 228 HG12 0.26 -0.07 -0.18 -0.04 1.49 1.46 3k6nA1 ILE 228 HG13 0.25 0.10 -0.01 -0.04 1.21 1.51 3k6nA1 ILE 228 HG23 0.11 0.01 0.04 -0.04 0.93 1.05 3k6nA1 ILE 228 HD13 0.44 -0.01 -0.14 -0.04 0.88 1.12 3k6nA1 ARG 229 H 0.12 0.69 0.41 -0.55 8.46 9.13 3k6nA1 ARG 229 HA 0.08 0.05 0.83 -0.75 4.34 4.55 3k6nA1 ARG 229 HB2 0.04 0.02 0.05 -0.04 1.90 1.97 3k6nA1 ARG 229 HB3 0.02 -0.04 0.01 -0.04 1.80 1.74 3k6nA1 ARG 229 HG2 0.06 0.00 -0.05 -0.04 1.67 1.64 3k6nA1 ARG 229 HG3 0.07 0.02 -0.46 -0.04 1.67 1.26 3k6nA1 ARG 229 HD2 0.00 -0.04 -0.06 -0.04 3.22 3.08 3k6nA1 ARG 229 HD3 0.03 -0.01 -0.08 -0.04 3.22 3.12 3k6nA1 CYS 230 H 0.04 0.20 0.23 -0.55 8.50 8.42 3k6nA1 CYS 230 HA 0.01 0.37 1.16 -0.75 4.58 5.36 3k6nA1 CYS 230 HB2 0.05 0.05 0.08 -0.04 2.97 3.11 3k6nA1 CYS 230 HB3 0.02 0.03 -0.06 -0.04 2.97 2.92 3k6nA1 LYS 231 H -0.03 0.70 0.37 -0.55 8.42 8.90 3k6nA1 LYS 231 HA -0.07 0.18 0.97 -0.75 4.32 4.65 3k6nA1 LYS 231 HB2 -0.04 -0.02 0.04 -0.04 1.87 1.81 3k6nA1 LYS 231 HB3 -0.05 0.00 -0.05 -0.04 1.79 1.65 3k6nA1 LYS 231 HG2 -0.03 -0.06 -0.34 -0.04 1.46 0.99 3k6nA1 LYS 231 HG3 -0.03 0.01 -0.13 -0.04 1.46 1.27 3k6nA1 LYS 231 HD2 -0.05 -0.00 -0.15 -0.04 1.69 1.44 3k6nA1 LYS 231 HD3 -0.06 0.05 -0.13 -0.04 1.68 1.49 3k6nA1 LYS 231 HE2 -0.04 -0.02 -0.16 -0.04 2.99 2.73 3k6nA1 LYS 231 HE3 -0.04 0.02 -0.12 -0.04 2.99 2.81 3k6nA1 LEU 232 H -0.11 0.87 0.33 -0.55 8.37 8.91 3k6nA1 LEU 232 HA -0.05 0.19 1.02 -0.75 4.35 4.76 3k6nA1 LEU 232 HB2 -0.33 -0.03 -0.06 -0.04 1.64 1.18 3k6nA1 LEU 232 HB3 -0.23 -0.05 0.15 -0.04 1.64 1.47 3k6nA1 LEU 232 HG -0.13 0.05 -0.35 -0.04 1.64 1.17 3k6nA1 LEU 232 HD13 -0.14 0.01 -0.15 -0.04 0.93 0.61 3k6nA1 LEU 232 HD23 -0.66 -0.02 -0.13 -0.04 0.89 0.04 3k6nA1 LEU 233 H 0.03 0.83 0.36 -0.55 8.37 9.04 3k6nA1 LEU 233 HA -0.02 0.32 0.97 -0.75 4.35 4.86 3k6nA1 LEU 233 HB2 0.02 0.06 0.18 -0.04 1.64 1.86 3k6nA1 LEU 233 HB3 0.01 -0.01 -0.05 -0.04 1.64 1.54 3k6nA1 LEU 233 HG -0.02 0.03 -0.13 -0.04 1.64 1.48 3k6nA1 LEU 233 HD13 -0.02 -0.01 -0.27 -0.04 0.93 0.58 3k6nA1 LEU 233 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 3k6nA1 LYS 234 H -0.02 0.60 0.31 -0.55 8.42 8.76 3k6nA1 LYS 234 HA 0.05 0.04 0.54 -0.75 4.32 4.20 3k6nA1 LYS 234 HB2 0.08 0.15 0.14 -0.04 1.87 2.20 3k6nA1 LYS 234 HB3 0.11 0.03 -0.04 -0.04 1.79 1.85 3k6nA1 LYS 234 HG2 -0.03 0.01 -0.26 -0.04 1.46 1.14 3k6nA1 LYS 234 HG3 -0.01 -0.03 -0.24 -0.04 1.46 1.13 3k6nA1 LYS 234 HD2 -0.01 -0.04 -0.13 -0.04 1.69 1.47 3k6nA1 LYS 234 HD3 -0.05 -0.05 -0.12 -0.04 1.68 1.42 3k6nA1 LYS 234 HE2 0.04 0.00 -0.14 -0.04 2.99 2.84 3k6nA1 LYS 234 HE3 0.09 0.13 0.00 -0.04 2.99 3.17 3k6nA1 SER 235 H 0.05 0.17 0.22 -0.55 8.46 8.35 3k6nA1 SER 235 HA -0.14 0.30 0.68 -0.75 4.49 4.57 3k6nA1 SER 235 HB2 0.17 -0.06 0.11 -0.04 3.95 4.14 3k6nA1 SER 235 HB3 0.10 -0.04 0.07 -0.04 3.93 4.02 3k6nA1 ARG 236 H -0.18 0.47 0.31 -0.55 8.46 8.50 3k6nA1 ARG 236 HA 0.12 0.11 0.53 -0.75 4.34 4.35 3k6nA1 ARG 236 HB2 0.04 -0.00 0.06 -0.04 1.90 1.96 3k6nA1 ARG 236 HB3 0.02 0.12 -0.30 -0.04 1.80 1.59 3k6nA1 ARG 236 HG2 -0.05 0.00 -0.07 -0.04 1.67 1.50 3k6nA1 ARG 236 HG3 -0.02 -0.04 -0.35 -0.04 1.67 1.22 3k6nA1 ARG 236 HD2 -0.00 0.02 -0.11 -0.04 3.22 3.08 3k6nA1 ARG 236 HD3 -0.02 0.04 -0.16 -0.04 3.22 3.04 3k6nA1 GLN 237 H 0.10 0.22 0.14 -0.55 8.47 8.39 3k6nA1 GLN 237 HA 0.13 0.35 1.08 -0.75 4.36 5.16 3k6nA1 GLN 237 HB2 0.19 -0.05 -0.08 -0.04 2.15 2.17 3k6nA1 GLN 237 HB3 0.09 -0.03 0.04 -0.04 2.02 2.08 3k6nA1 GLN 237 HG2 0.07 0.11 -0.31 -0.04 2.40 2.23 3k6nA1 GLN 237 HG3 0.13 0.04 -0.60 -0.04 2.39 1.91 3k6nA1 GLN 237 HE21 0.02 -0.06 -0.02 -0.04 6.97 6.87 3k6nA1 GLN 237 HE22 0.06 0.08 -0.06 -0.04 7.69 7.73 3k6nA1 THR 238 H 0.04 0.63 0.23 -0.55 8.28 8.63 3k6nA1 THR 238 HA 0.02 0.17 0.51 -0.75 4.39 4.33 3k6nA1 THR 238 HB 0.01 0.04 0.16 -0.04 4.32 4.48 3k6nA1 THR 238 HG23 -0.00 0.06 0.01 -0.04 1.22 1.24 3k6nA1 PRO 239 HA 0.02 0.15 0.45 -0.51 4.44 4.55 3k6nA1 PRO 239 HB2 0.01 0.05 0.04 -0.04 2.28 2.34 3k6nA1 PRO 239 HB3 0.02 0.05 0.13 -0.04 2.02 2.18 3k6nA1 PRO 239 HG2 0.01 0.00 0.06 -0.04 2.03 2.06 3k6nA1 PRO 239 HG3 0.01 0.07 0.08 -0.04 2.03 2.15 3k6nA1 PRO 239 HD2 0.01 0.06 0.25 -0.04 3.68 3.96 3k6nA1 PRO 239 HD3 0.01 0.19 0.19 -0.04 3.65 4.01 3k6nA1 GLU 240 H 0.01 0.03 -0.42 -0.55 8.60 7.67 3k6nA1 GLU 240 HA 0.01 0.14 0.43 -0.75 4.29 4.12 3k6nA1 GLU 240 HB2 0.01 -0.09 0.01 -0.04 2.09 1.98 3k6nA1 GLU 240 HB3 0.01 0.04 0.08 -0.04 1.99 2.09 3k6nA1 GLU 240 HG2 0.01 0.02 0.02 -0.04 2.34 2.34 3k6nA1 GLU 240 HG3 0.01 0.05 0.01 -0.04 2.34 2.37 3k6nA1 GLY 241 H 0.03 0.62 -0.61 -0.55 8.43 7.92 3k6nA1 GLY 241 HA2 0.03 0.06 0.20 -0.51 4.01 3.80 3k6nA1 GLY 241 HA3 0.03 0.14 0.58 -0.51 4.01 4.24 3k6nA1 GLU 242 H 0.03 -0.06 -0.28 -0.55 8.60 7.74 3k6nA1 GLU 242 HA 0.07 0.13 0.50 -0.75 4.29 4.24 3k6nA1 GLU 242 HB2 0.02 0.04 -0.00 -0.04 2.09 2.11 3k6nA1 GLU 242 HB3 0.02 -0.11 0.04 -0.04 1.99 1.90 3k6nA1 GLU 242 HG2 0.01 0.09 -0.36 -0.04 2.34 2.04 3k6nA1 GLU 242 HG3 0.03 0.02 0.02 -0.04 2.34 2.37 3k6nA1 PHE 243 H 0.18 0.17 0.20 -0.55 8.34 8.34 3k6nA1 PHE 243 HA 0.00 0.19 0.88 -0.75 4.62 4.94 3k6nA1 PHE 243 HB2 0.00 0.04 0.03 -0.04 3.15 3.18 3k6nA1 PHE 243 HB3 0.00 -0.03 0.17 -0.04 3.06 3.16 3k6nA1 PHE 243 HD2 0.00 -0.01 -0.16 -0.04 7.28 7.07 3k6nA1 PHE 243 HE2 0.01 -0.01 -0.13 -0.04 7.38 7.21 3k6nA1 PHE 243 HZ 0.01 0.03 -0.05 -0.04 7.32 7.26 3k6nA1 LEU 244 H -0.31 0.96 0.36 -0.55 8.37 8.83 3k6nA1 LEU 244 HA -0.26 0.16 0.81 -0.75 4.35 4.30 3k6nA1 LEU 244 HB2 -0.18 -0.00 0.24 -0.04 1.64 1.65 3k6nA1 LEU 244 HB3 -0.16 -0.03 0.01 -0.04 1.64 1.42 3k6nA1 LEU 244 HG -0.07 0.03 -0.13 -0.04 1.64 1.42 3k6nA1 LEU 244 HD13 -0.06 -0.01 -0.04 -0.04 0.93 0.78 3k6nA1 LEU 244 HD23 -0.07 0.02 -0.12 -0.04 0.89 0.68 3k6nA1 PRO 245 HA -0.57 0.04 0.38 -0.51 4.44 3.77 3k6nA1 PRO 245 HB2 -0.06 0.04 -0.03 -0.04 2.28 2.19 3k6nA1 PRO 245 HB3 -0.04 0.02 0.09 -0.04 2.02 2.05 3k6nA1 PRO 245 HG2 -0.12 -0.03 0.05 -0.04 2.03 1.90 3k6nA1 PRO 245 HG3 -0.07 0.06 0.07 -0.04 2.03 2.04 3k6nA1 PRO 245 HD2 -0.21 0.08 0.25 -0.04 3.68 3.76 3k6nA1 PRO 245 HD3 -0.25 0.24 0.15 -0.04 3.65 3.75 3k6nA1 LEU 246 H -0.16 0.09 -0.36 -0.55 8.37 7.40 3k6nA1 LEU 246 HA -0.07 0.16 0.54 -0.75 4.35 4.22 3k6nA1 LEU 246 HB2 -0.04 0.07 -0.20 -0.04 1.64 1.43 3k6nA1 LEU 246 HB3 -0.05 -0.05 0.04 -0.04 1.64 1.53 3k6nA1 LEU 246 HG -0.04 -0.02 -0.15 -0.04 1.64 1.39 3k6nA1 LEU 246 HD13 -0.02 0.01 -0.11 -0.04 0.93 0.77 3k6nA1 LEU 246 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.76 3k6nA1 ASP 247 H -0.09 0.72 0.18 -0.55 8.40 8.66 3k6nA1 ASP 247 HA -0.07 0.08 0.76 -0.75 4.63 4.64 3k6nA1 ASP 247 HB2 -0.09 -0.06 0.08 -0.04 2.71 2.60 3k6nA1 ASP 247 HB3 -0.07 0.09 0.08 -0.04 2.70 2.77 3k6nA1 GLN 248 H -0.05 0.15 0.18 -0.55 8.47 8.19 3k6nA1 GLN 248 HA -0.05 0.35 1.01 -0.75 4.36 4.92 3k6nA1 GLN 248 HB2 -0.05 -0.04 0.14 -0.04 2.15 2.16 3k6nA1 GLN 248 HB3 -0.05 -0.01 -0.07 -0.04 2.02 1.85 3k6nA1 GLN 248 HG2 -0.04 0.03 -0.17 -0.04 2.40 2.18 3k6nA1 GLN 248 HG3 -0.04 0.03 -0.17 -0.04 2.39 2.17 3k6nA1 GLN 248 HE21 -0.03 -0.01 -0.06 -0.04 6.97 6.84 3k6nA1 GLN 248 HE22 -0.03 0.03 -0.06 -0.04 7.69 7.59 3k6nA1 LEU 249 H -0.09 0.74 0.36 -0.55 8.37 8.83 3k6nA1 LEU 249 HA -0.08 0.13 0.95 -0.75 4.35 4.60 3k6nA1 LEU 249 HB2 -0.16 -0.01 0.12 -0.04 1.64 1.55 3k6nA1 LEU 249 HB3 -0.12 0.04 0.08 -0.04 1.64 1.60 3k6nA1 LEU 249 HG -0.08 0.03 -0.21 -0.04 1.64 1.34 3k6nA1 LEU 249 HD13 -0.10 -0.00 -0.04 -0.04 0.93 0.75 3k6nA1 LEU 249 HD23 -0.06 0.02 -0.05 -0.04 0.89 0.76 3k6nA1 GLU 250 H -0.09 0.12 0.19 -0.55 8.60 8.28 3k6nA1 GLU 250 HA -0.09 0.16 0.61 -0.75 4.29 4.22 3k6nA1 GLU 250 HB2 -0.08 -0.01 0.12 -0.04 2.09 2.07 3k6nA1 GLU 250 HB3 -0.10 -0.02 0.03 -0.04 1.99 1.86 3k6nA1 GLU 250 HG2 -0.09 0.00 0.09 -0.04 2.34 2.30 3k6nA1 GLU 250 HG3 -0.13 0.00 0.04 -0.04 2.34 2.20 3k6nA1 LEU 251 H -0.08 0.53 0.23 -0.55 8.37 8.50 3k6nA1 LEU 251 HA -0.23 0.09 0.83 -0.75 4.35 4.30 3k6nA1 LEU 251 HB2 -0.11 0.05 -0.08 -0.04 1.64 1.46 3k6nA1 LEU 251 HB3 -0.32 0.02 -0.12 -0.04 1.64 1.18 3k6nA1 LEU 251 HG -0.25 0.03 -0.40 -0.04 1.64 0.98 3k6nA1 LEU 251 HD13 -0.07 0.01 -0.27 -0.04 0.93 0.56 3k6nA1 LEU 251 HD23 -0.63 0.01 -0.05 -0.04 0.89 0.18 3k6nA1 ASP 252 H 0.14 0.16 0.02 -0.55 8.40 8.18 3k6nA1 ASP 252 HA 0.12 -0.04 0.46 -0.75 4.63 4.42 3k6nA1 ASP 252 HB2 0.13 0.06 0.11 -0.04 2.71 2.97 3k6nA1 ASP 252 HB3 0.20 0.06 0.18 -0.04 2.70 3.10 3k6nA1 VAL 253 H 0.14 0.05 0.24 -0.55 8.24 8.12 3k6nA1 VAL 253 HA 0.13 0.40 0.93 -0.75 4.13 4.84 3k6nA1 VAL 253 HB 0.09 0.03 0.10 -0.04 2.12 2.30 3k6nA1 VAL 253 HG13 0.19 0.04 -0.37 -0.04 0.97 0.79 3k6nA1 VAL 253 HG23 0.13 0.01 -0.05 -0.04 0.95 1.00 3k6nA1 GLY 254 H 0.11 0.03 0.00 -0.55 8.43 8.03 3k6nA1 GLY 254 HA2 0.04 0.06 0.30 -0.51 4.01 3.90 3k6nA1 GLY 254 HA3 0.05 0.33 0.77 -0.51 4.01 4.65 3k6nA1 PHE 255 H 0.23 0.06 0.07 -0.55 8.34 8.15 3k6nA1 PHE 255 HA 0.02 0.15 0.38 -0.75 4.62 4.41 3k6nA1 PHE 255 HB2 0.02 0.08 0.14 -0.04 3.15 3.36 3k6nA1 PHE 255 HB3 0.02 -0.11 0.15 -0.04 3.06 3.08 3k6nA1 PHE 255 HD2 0.01 -0.02 -0.03 -0.04 7.28 7.21 3k6nA1 PHE 255 HE2 0.00 0.02 -0.03 -0.04 7.38 7.34 3k6nA1 PHE 255 HZ 0.00 0.02 -0.02 -0.04 7.32 7.28 3k6nA1 SER 256 H 0.06 -0.02 -0.24 -0.55 8.46 7.71 3k6nA1 SER 256 HA -0.40 0.26 0.72 -0.75 4.49 4.32 3k6nA1 SER 256 HB2 -0.05 0.07 0.12 -0.04 3.95 4.06 3k6nA1 SER 256 HB3 0.03 -0.01 0.04 -0.04 3.93 3.96 3k6nA1 THR 257 H -0.06 0.20 -0.16 -0.55 8.28 7.71 3k6nA1 THR 257 HA -0.06 0.29 0.99 -0.75 4.39 4.85 3k6nA1 THR 257 HB -0.03 0.08 0.12 -0.04 4.32 4.44 3k6nA1 THR 257 HG23 -0.02 -0.01 -0.14 -0.04 1.22 1.01 3k6nA1 GLY 258 H -0.06 0.42 0.15 -0.55 8.43 8.39 3k6nA1 GLY 258 HA2 -0.04 0.03 0.34 -0.51 4.01 3.83 3k6nA1 GLY 258 HA3 -0.04 0.23 0.75 -0.51 4.01 4.44 3k6nA1 ALA 259 H -0.01 0.01 -0.09 -0.55 8.40 7.76 3k6nA1 ALA 259 HA -0.00 0.19 0.38 -0.75 4.34 4.15 3k6nA1 ALA 259 HB3 -0.00 -0.02 0.09 -0.04 1.41 1.43 3k6nA1 ASP 260 H 0.03 -0.02 -0.57 -0.55 8.40 7.29 3k6nA1 ASP 260 HA 0.06 0.25 0.67 -0.75 4.63 4.86 3k6nA1 ASP 260 HB2 0.10 0.21 0.18 -0.04 2.71 3.16 3k6nA1 ASP 260 HB3 0.11 -0.16 -0.21 -0.04 2.70 2.40 3k6nA1 GLN 261 H 0.03 0.51 -0.32 -0.55 8.47 8.14 3k6nA1 GLN 261 HA 0.05 0.15 0.72 -0.75 4.36 4.53 3k6nA1 GLN 261 HB2 0.02 0.08 0.23 -0.04 2.15 2.44 3k6nA1 GLN 261 HB3 0.03 -0.02 0.04 -0.04 2.02 2.02 3k6nA1 GLN 261 HG2 0.02 -0.11 0.03 -0.04 2.40 2.29 3k6nA1 GLN 261 HG3 0.01 -0.03 0.04 -0.04 2.39 2.37 3k6nA1 GLN 261 HE21 0.07 0.02 -0.11 -0.04 6.97 6.91 3k6nA1 GLN 261 HE22 0.05 -0.12 -0.16 -0.04 7.69 7.42 3k6nA1 LEU 262 H 0.06 0.58 0.19 -0.55 8.37 8.65 3k6nA1 LEU 262 HA 0.06 0.12 0.55 -0.75 4.35 4.33 3k6nA1 LEU 262 HB2 0.05 -0.01 -0.10 -0.04 1.64 1.54 3k6nA1 LEU 262 HB3 0.03 -0.03 -0.16 -0.04 1.64 1.44 3k6nA1 LEU 262 HG 0.06 0.08 -0.13 -0.04 1.64 1.61 3k6nA1 LEU 262 HD13 0.06 -0.02 -0.15 -0.04 0.93 0.77 3k6nA1 LEU 262 HD23 0.02 0.00 -0.16 -0.04 0.89 0.71 3k6nA1 PHE 263 H 0.13 0.22 0.07 -0.55 8.34 8.21 3k6nA1 PHE 263 HA -0.01 0.15 0.81 -0.75 4.62 4.82 3k6nA1 PHE 263 HB2 -0.02 0.06 0.05 -0.04 3.15 3.19 3k6nA1 PHE 263 HB3 -0.04 -0.01 0.23 -0.04 3.06 3.20 3k6nA1 PHE 263 HD2 -0.03 0.02 0.04 -0.04 7.28 7.27 3k6nA1 PHE 263 HE2 -0.02 0.02 -0.04 -0.04 7.38 7.30 3k6nA1 PHE 263 HZ 0.01 0.04 -0.05 -0.04 7.32 7.28 3k6nA1 LEU 264 H -0.03 0.23 -0.10 -0.55 8.37 7.93 3k6nA1 LEU 264 HA -0.15 0.18 0.51 -0.75 4.35 4.14 3k6nA1 LEU 264 HB2 -0.06 -0.02 0.08 -0.04 1.64 1.60 3k6nA1 LEU 264 HB3 -0.07 0.09 0.14 -0.04 1.64 1.76 3k6nA1 LEU 264 HG -0.01 -0.08 -0.21 -0.04 1.64 1.30 3k6nA1 LEU 264 HD13 -0.02 -0.00 -0.26 -0.04 0.93 0.61 3k6nA1 LEU 264 HD23 -0.03 0.09 -0.11 -0.04 0.89 0.79 3k6nA1 VAL 265 H -0.79 0.46 -0.27 -0.55 8.24 7.10 3k6nA1 VAL 265 HA -0.42 0.03 0.32 -0.75 4.13 3.30 3k6nA1 VAL 265 HB -1.49 -0.04 0.01 -0.04 2.12 0.56 3k6nA1 VAL 265 HG13 -0.30 0.03 -0.09 -0.04 0.97 0.57 3k6nA1 VAL 265 HG23 -0.08 -0.02 -0.00 -0.04 0.95 0.81 3k6nA1 SER 266 H -0.17 0.28 -0.35 -0.55 8.46 7.68 3k6nA1 SER 266 HA 0.08 0.05 0.26 -0.75 4.49 4.13 3k6nA1 SER 266 HB2 -0.01 -0.04 0.04 -0.04 3.95 3.89 3k6nA1 SER 266 HB3 -0.02 0.16 -0.13 -0.04 3.93 3.89 3k6nA1 PRO 267 HA 0.04 0.33 0.63 -0.51 4.44 4.93 3k6nA1 PRO 267 HB2 -0.08 -0.07 -0.02 -0.04 2.28 2.06 3k6nA1 PRO 267 HB3 0.07 0.05 -0.05 -0.04 2.02 2.06 3k6nA1 PRO 267 HG2 -0.28 -0.03 -0.05 -0.04 2.03 1.62 3k6nA1 PRO 267 HG3 0.01 0.05 -0.01 -0.04 2.03 2.04 3k6nA1 PRO 267 HD2 -0.07 0.04 0.06 -0.04 3.68 3.67 3k6nA1 PRO 267 HD3 0.03 0.11 0.07 -0.04 3.65 3.82 3k6nA1 LEU 268 H -0.06 0.69 0.42 -0.55 8.37 8.87 3k6nA1 LEU 268 HA -0.12 0.16 1.02 -0.75 4.35 4.65 3k6nA1 LEU 268 HB2 -0.08 -0.03 0.08 -0.04 1.64 1.57 3k6nA1 LEU 268 HB3 -0.10 -0.01 -0.08 -0.04 1.64 1.41 3k6nA1 LEU 268 HG -0.08 0.22 -0.13 -0.04 1.64 1.62 3k6nA1 LEU 268 HD13 -0.04 0.01 -0.13 -0.04 0.93 0.73 3k6nA1 LEU 268 HD23 -0.10 0.02 -0.05 -0.04 0.89 0.73 3k6nA1 THR 269 H -0.16 0.18 0.10 -0.55 8.28 7.85 3k6nA1 THR 269 HA -0.38 0.19 0.81 -0.75 4.39 4.25 3k6nA1 THR 269 HB -0.15 -0.04 0.12 -0.04 4.32 4.20 3k6nA1 THR 269 HG23 -0.19 0.01 -0.18 -0.04 1.22 0.82 3k6nA1 ILE 270 H -0.51 0.67 0.33 -0.55 8.25 8.20 3k6nA1 ILE 270 HA -0.23 0.07 0.56 -0.75 4.18 3.82 3k6nA1 ILE 270 HB -1.63 -0.03 0.05 -0.04 1.89 0.24 3k6nA1 ILE 270 HG12 -0.39 0.08 -0.05 -0.04 1.49 1.09 3k6nA1 ILE 270 HG13 -0.25 -0.03 -0.11 -0.04 1.21 0.78 3k6nA1 ILE 270 HG23 -0.16 0.00 -0.13 -0.04 0.93 0.60 3k6nA1 ILE 270 HD13 -0.09 0.01 -0.14 -0.04 0.88 0.62 3k6nA1 CYS 271 H -0.11 0.17 0.15 -0.55 8.50 8.16 3k6nA1 CYS 271 HA -0.07 0.38 1.15 -0.75 4.58 5.28 3k6nA1 CYS 271 HB2 -0.05 -0.06 0.05 -0.04 2.97 2.87 3k6nA1 CYS 271 HB3 -0.05 -0.03 -0.16 -0.04 2.97 2.69 3k6nA1 HIS 272 H 0.09 0.79 0.25 -0.55 8.41 9.00 3k6nA1 HIS 272 HA 0.04 0.30 0.99 -0.75 4.63 5.20 3k6nA1 HIS 272 HB2 0.12 0.03 -0.09 -0.04 3.26 3.27 3k6nA1 HIS 272 HB3 0.09 -0.00 0.16 -0.04 3.20 3.41 3k6nA1 HIS 272 HD2 0.23 -0.03 -0.12 -0.04 6.97 7.00 3k6nA1 HIS 272 HE1 0.03 -0.13 0.05 -0.04 7.75 7.66 3k6nA1 VAL 273 H -0.16 0.17 0.04 -0.55 8.24 7.74 3k6nA1 VAL 273 HA -0.15 0.17 0.58 -0.75 4.13 3.97 3k6nA1 VAL 273 HB -0.11 -0.09 0.10 -0.04 2.12 1.98 3k6nA1 VAL 273 HG13 -0.07 0.00 -0.22 -0.04 0.97 0.65 3k6nA1 VAL 273 HG23 -0.06 0.03 -0.08 -0.04 0.95 0.80 3k6nA1 ILE 274 H -0.12 0.61 0.31 -0.55 8.25 8.50 3k6nA1 ILE 274 HA -0.10 -0.03 0.59 -0.75 4.18 3.88 3k6nA1 ILE 274 HB 0.03 0.04 0.17 -0.04 1.89 2.09 3k6nA1 ILE 274 HG12 0.21 -0.07 -0.11 -0.04 1.49 1.47 3k6nA1 ILE 274 HG13 -0.04 0.12 0.03 -0.04 1.21 1.28 3k6nA1 ILE 274 HG23 0.22 -0.03 -0.27 -0.04 0.93 0.81 3k6nA1 ILE 274 HD13 -0.02 0.01 -0.15 -0.04 0.88 0.68 3k6nA1 ASP 275 H -0.00 0.10 0.25 -0.55 8.40 8.20 3k6nA1 ASP 275 HA 0.07 0.27 0.85 -0.75 4.63 5.07 3k6nA1 ASP 275 HB2 -0.05 -0.09 0.20 -0.04 2.71 2.73 3k6nA1 ASP 275 HB3 -0.03 0.13 -0.10 -0.04 2.70 2.66 3k6nA1 ALA 276 H -0.18 0.21 0.16 -0.55 8.40 8.04 3k6nA1 ALA 276 HA -1.94 0.09 0.39 -0.75 4.34 2.12 3k6nA1 ALA 276 HB3 -0.35 0.03 0.10 -0.04 1.41 1.15 3k6nA1 LYS 277 H -0.14 -0.03 -0.33 -0.55 8.42 7.38 3k6nA1 LYS 277 HA -0.10 0.18 0.59 -0.75 4.32 4.25 3k6nA1 LYS 277 HB2 -0.02 -0.03 0.01 -0.04 1.87 1.78 3k6nA1 LYS 277 HB3 -0.02 0.03 0.08 -0.04 1.79 1.84 3k6nA1 LYS 277 HG2 -0.07 -0.09 -0.00 -0.04 1.46 1.26 3k6nA1 LYS 277 HG3 -0.02 0.02 0.01 -0.04 1.46 1.42 3k6nA1 LYS 277 HD2 -0.08 0.05 -0.15 -0.04 1.69 1.47 3k6nA1 LYS 277 HD3 -0.05 0.01 -0.04 -0.04 1.68 1.56 3k6nA1 LYS 277 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.93 3k6nA1 LYS 277 HE3 -0.03 0.01 0.05 -0.04 2.99 2.98 3k6nA1 SER 278 H -0.01 0.22 -0.19 -0.55 8.46 7.93 3k6nA1 SER 278 HA 0.10 0.21 0.62 -0.75 4.49 4.66 3k6nA1 SER 278 HB2 0.19 0.10 0.16 -0.04 3.95 4.37 3k6nA1 SER 278 HB3 0.16 0.10 0.22 -0.04 3.93 4.37 3k6nA1 PRO 279 HA -0.06 0.13 0.43 -0.51 4.44 4.42 3k6nA1 PRO 279 HB2 -0.63 0.01 -0.06 -0.04 2.28 1.56 3k6nA1 PRO 279 HB3 -0.24 0.04 0.08 -0.04 2.02 1.86 3k6nA1 PRO 279 HG2 -0.26 0.11 -0.03 -0.04 2.03 1.81 3k6nA1 PRO 279 HG3 -0.14 0.04 0.09 -0.04 2.03 1.98 3k6nA1 PRO 279 HD2 -0.22 0.03 0.21 -0.04 3.68 3.66 3k6nA1 PRO 279 HD3 -0.05 0.20 0.34 -0.04 3.65 4.11 3k6nA1 PHE 280 H 0.12 0.05 -0.56 -0.55 8.34 7.39 3k6nA1 PHE 280 HA 0.03 0.20 0.70 -0.75 4.62 4.80 3k6nA1 PHE 280 HB2 0.14 -0.01 -0.05 -0.04 3.15 3.19 3k6nA1 PHE 280 HB3 0.08 0.01 0.06 -0.04 3.06 3.17 3k6nA1 PHE 280 HD2 -0.07 -0.00 -0.09 -0.04 7.28 7.08 3k6nA1 PHE 280 HE2 -0.86 0.02 -0.14 -0.04 7.38 6.36 3k6nA1 PHE 280 HZ -0.74 0.01 -0.16 -0.04 7.32 6.39 3k6nA1 TYR 281 H 0.27 0.57 -0.38 -0.55 8.29 8.20 3k6nA1 TYR 281 HA 0.10 -0.01 0.26 -0.75 4.56 4.16 3k6nA1 TYR 281 HB2 0.06 0.29 0.13 -0.04 3.06 3.49 3k6nA1 TYR 281 HB3 0.05 -0.00 0.03 -0.04 2.98 3.02 3k6nA1 TYR 281 HD2 0.04 0.02 -0.18 -0.04 7.15 6.99 3k6nA1 TYR 281 HE2 0.02 0.03 -0.12 -0.04 6.85 6.74 3k6nA1 ASP 282 H 0.13 0.21 -0.40 -0.55 8.40 7.79 3k6nA1 ASP 282 HA -0.11 0.01 0.91 -0.75 4.63 4.69 3k6nA1 ASP 282 HB2 -0.08 0.02 -0.06 -0.04 2.71 2.54 3k6nA1 ASP 282 HB3 0.03 0.08 0.02 -0.04 2.70 2.79 3k6nA1 LEU 283 H 0.19 0.60 -0.30 -0.55 8.37 8.31 3k6nA1 LEU 283 HA 0.14 0.07 0.66 -0.75 4.35 4.46 3k6nA1 LEU 283 HB2 0.33 -0.02 0.04 -0.04 1.64 1.95 3k6nA1 LEU 283 HB3 0.27 0.10 0.13 -0.04 1.64 2.10 3k6nA1 LEU 283 HG 0.33 0.04 -0.32 -0.04 1.64 1.65 3k6nA1 LEU 283 HD13 0.27 -0.02 -0.06 -0.04 0.93 1.09 3k6nA1 LEU 283 HD23 -0.09 0.01 -0.11 -0.04 0.89 0.65 3k6nA1 SER 284 H -0.01 0.11 0.21 -0.55 8.46 8.22 3k6nA1 SER 284 HA -0.22 0.32 0.76 -0.75 4.49 4.60 3k6nA1 SER 284 HB2 -0.22 0.25 0.27 -0.04 3.95 4.21 3k6nA1 SER 284 HB3 -0.04 -0.07 0.00 -0.04 3.93 3.78 3k6nA1 GLN 285 H -1.46 0.68 0.25 -0.55 8.47 7.40 3k6nA1 GLN 285 HA -1.14 0.09 0.41 -0.75 4.36 2.96 3k6nA1 GLN 285 HB2 -2.41 0.07 0.18 -0.04 2.15 -0.05 3k6nA1 GLN 285 HB3 -0.79 -0.04 0.21 -0.04 2.02 1.35 3k6nA1 GLN 285 HG2 -0.36 -0.01 -0.11 -0.04 2.40 1.87 3k6nA1 GLN 285 HG3 -0.44 0.01 0.08 -0.04 2.39 2.00 3k6nA1 GLN 285 HE21 0.05 0.04 -0.03 -0.04 6.97 6.99 3k6nA1 GLN 285 HE22 -0.01 0.01 -0.00 -0.04 7.69 7.64 3k6nA1 ARG 286 H -0.38 0.08 -0.17 -0.55 8.46 7.43 3k6nA1 ARG 286 HA -0.17 0.14 0.44 -0.75 4.34 4.00 3k6nA1 ARG 286 HB2 -0.14 -0.11 0.12 -0.04 1.90 1.73 3k6nA1 ARG 286 HB3 -0.09 0.06 -0.02 -0.04 1.80 1.71 3k6nA1 ARG 286 HG2 -0.11 0.06 0.03 -0.04 1.67 1.60 3k6nA1 ARG 286 HG3 -0.17 -0.02 0.04 -0.04 1.67 1.47 3k6nA1 ARG 286 HD2 -0.07 -0.04 0.01 -0.04 3.22 3.08 3k6nA1 ARG 286 HD3 -0.06 0.03 -0.00 -0.04 3.22 3.14 3k6nA1 SER 287 H -0.12 0.01 -0.04 -0.55 8.46 7.76 3k6nA1 SER 287 HA -0.02 0.08 0.36 -0.75 4.49 4.16 3k6nA1 SER 287 HB2 0.04 0.06 0.08 -0.04 3.95 4.09 3k6nA1 SER 287 HB3 -0.01 0.01 0.16 -0.04 3.93 4.05 3k6nA1 MET 288 H -0.09 0.52 -0.34 -0.55 8.47 8.01 3k6nA1 MET 288 HA 0.12 -0.05 0.36 -0.75 4.52 4.19 3k6nA1 MET 288 HB2 -0.07 0.16 0.11 -0.04 2.15 2.31 3k6nA1 MET 288 HB3 0.04 0.07 -0.04 -0.04 2.03 2.07 3k6nA1 MET 288 HG2 0.26 -0.12 -0.03 -0.04 2.63 2.69 3k6nA1 MET 288 HG3 0.24 -0.01 -0.15 -0.04 2.56 2.60 3k6nA1 MET 288 HE3 0.34 0.03 -0.06 -0.04 2.10 2.38 3k6nA1 GLN 289 H -0.07 0.45 -0.30 -0.55 8.47 8.01 3k6nA1 GLN 289 HA -0.04 0.03 0.41 -0.75 4.36 4.00 3k6nA1 GLN 289 HB2 -0.06 0.14 0.16 -0.04 2.15 2.36 3k6nA1 GLN 289 HB3 -0.04 -0.07 0.09 -0.04 2.02 1.95 3k6nA1 GLN 289 HG2 -0.06 -0.04 0.09 -0.04 2.40 2.35 3k6nA1 GLN 289 HG3 -0.10 0.19 0.19 -0.04 2.39 2.64 3k6nA1 GLN 289 HE21 -0.06 -0.06 0.01 -0.04 6.97 6.82 3k6nA1 GLN 289 HE22 -0.07 0.02 0.03 -0.04 7.69 7.63 3k6nA1 THR 290 H -0.01 0.37 -0.26 -0.55 8.28 7.83 3k6nA1 THR 290 HA -0.02 0.21 1.02 -0.75 4.39 4.84 3k6nA1 THR 290 HB 0.00 -0.05 0.10 -0.04 4.32 4.33 3k6nA1 THR 290 HG23 -0.02 -0.02 -0.10 -0.04 1.22 1.04 3k6nA1 GLU 291 H 0.03 0.29 0.06 -0.55 8.60 8.43 3k6nA1 GLU 291 HA 0.09 -0.00 0.41 -0.75 4.29 4.03 3k6nA1 GLU 291 HB2 0.14 0.08 0.07 -0.04 2.09 2.33 3k6nA1 GLU 291 HB3 0.35 -0.08 -0.02 -0.04 1.99 2.20 3k6nA1 GLU 291 HG2 0.11 0.27 -0.21 -0.04 2.34 2.48 3k6nA1 GLU 291 HG3 0.25 -0.11 -0.23 -0.04 2.34 2.21 3k6nA1 GLN 292 H 0.13 0.20 0.11 -0.55 8.47 8.36 3k6nA1 GLN 292 HA -0.12 0.07 0.76 -0.75 4.36 4.32 3k6nA1 PHE 293 H -0.36 0.17 0.25 -0.55 8.34 7.84 3k6nA1 PHE 293 HA 0.05 0.25 0.72 -0.75 4.62 4.87 3k6nA1 PHE 293 HB2 0.09 0.01 0.06 -0.04 3.15 3.28 3k6nA1 PHE 293 HB3 0.10 0.07 -0.13 -0.04 3.06 3.06 3k6nA1 PHE 293 HD2 0.18 0.01 -0.38 -0.04 7.28 7.05 3k6nA1 PHE 293 HE2 0.12 0.04 -0.19 -0.04 7.38 7.31 3k6nA1 PHE 293 HZ -0.03 0.07 -0.10 -0.04 7.32 7.21 3k6nA1 GLU 294 H 0.28 0.54 0.27 -0.55 8.60 9.14 3k6nA1 GLU 294 HA 0.21 0.23 0.84 -0.75 4.29 4.81 3k6nA1 GLU 294 HB2 0.06 -0.01 -0.20 -0.04 2.09 1.90 3k6nA1 GLU 294 HB3 0.06 -0.05 0.09 -0.04 1.99 2.05 3k6nA1 GLU 294 HG2 0.03 0.02 -0.25 -0.04 2.34 2.10 3k6nA1 GLU 294 HG3 0.03 -0.02 -0.13 -0.04 2.34 2.17 3k6nA1 VAL 295 H 0.29 0.83 0.27 -0.55 8.24 9.08 3k6nA1 VAL 295 HA 0.09 0.17 0.87 -0.75 4.13 4.50 3k6nA1 VAL 295 HB 0.27 -0.01 0.17 -0.04 2.12 2.50 3k6nA1 VAL 295 HG13 0.05 -0.00 -0.26 -0.04 0.97 0.72 3k6nA1 VAL 295 HG23 0.29 -0.01 -0.08 -0.04 0.95 1.11 3k6nA1 VAL 296 H -0.00 0.69 0.40 -0.55 8.24 8.78 3k6nA1 VAL 296 HA -0.10 0.25 1.07 -0.75 4.13 4.59 3k6nA1 VAL 296 HB -0.04 -0.09 0.13 -0.04 2.12 2.09 3k6nA1 VAL 296 HG13 -0.07 0.02 -0.09 -0.04 0.97 0.79 3k6nA1 VAL 296 HG23 -0.03 0.01 -0.10 -0.04 0.95 0.79 3k6nA1 VAL 297 H -0.24 0.62 0.30 -0.55 8.24 8.36 3k6nA1 VAL 297 HA -0.07 0.22 1.08 -0.75 4.13 4.61 3k6nA1 VAL 297 HB -0.61 -0.06 -0.00 -0.04 2.12 1.40 3k6nA1 VAL 297 HG13 0.10 0.01 -0.21 -0.04 0.97 0.83 3k6nA1 VAL 297 HG23 -0.53 0.01 -0.28 -0.04 0.95 0.11 3k6nA1 ILE 298 H 0.03 0.78 0.38 -0.55 8.25 8.90 3k6nA1 ILE 298 HA 0.03 0.25 1.11 -0.75 4.18 4.81 3k6nA1 ILE 298 HB 0.03 -0.07 0.11 -0.04 1.89 1.93 3k6nA1 ILE 298 HG12 -0.02 0.05 -0.16 -0.04 1.49 1.32 3k6nA1 ILE 298 HG13 -0.03 -0.10 -0.56 -0.04 1.21 0.48 3k6nA1 ILE 298 HG23 0.04 0.00 -0.17 -0.04 0.93 0.76 3k6nA1 ILE 298 HD13 -0.01 -0.02 -0.15 -0.04 0.88 0.66 3k6nA1 LEU 299 H 0.20 0.88 0.38 -0.55 8.37 9.29 3k6nA1 LEU 299 HA 0.16 0.27 1.09 -0.75 4.35 5.12 3k6nA1 LEU 299 HB2 0.44 -0.05 -0.06 -0.04 1.64 1.94 3k6nA1 LEU 299 HB3 0.30 -0.06 0.16 -0.04 1.64 2.00 3k6nA1 LEU 299 HG 0.09 0.00 -0.22 -0.04 1.64 1.47 3k6nA1 LEU 299 HD13 0.13 0.06 -0.15 -0.04 0.93 0.93 3k6nA1 LEU 299 HD23 -0.03 -0.01 -0.14 -0.04 0.89 0.66 3k6nA1 GLU 300 H 0.09 0.73 0.43 -0.55 8.60 9.31 3k6nA1 GLU 300 HA 0.06 0.29 1.18 -0.75 4.29 5.07 3k6nA1 GLU 300 HB2 0.05 -0.02 0.14 -0.04 2.09 2.22 3k6nA1 GLU 300 HB3 0.04 0.03 0.10 -0.04 1.99 2.12 3k6nA1 GLU 300 HG2 0.05 0.03 -0.12 -0.04 2.34 2.26 3k6nA1 GLU 300 HG3 0.06 -0.06 -0.37 -0.04 2.34 1.94 3k6nA1 GLY 301 H 0.04 0.55 0.37 -0.55 8.43 8.85 3k6nA1 GLY 301 HA2 0.04 0.29 0.55 -0.51 4.01 4.37 3k6nA1 GLY 301 HA3 0.03 -0.00 0.32 -0.51 4.01 3.85 3k6nA1 ILE 302 H 0.03 0.67 0.19 -0.55 8.25 8.59 3k6nA1 ILE 302 HA 0.02 0.05 0.82 -0.75 4.18 4.31 3k6nA1 ILE 302 HB 0.02 0.09 0.00 -0.04 1.89 1.97 3k6nA1 ILE 302 HG12 0.02 -0.02 -0.05 -0.04 1.49 1.39 3k6nA1 ILE 302 HG13 0.03 0.07 -0.42 -0.04 1.21 0.85 3k6nA1 ILE 302 HG23 0.02 -0.01 -0.06 -0.04 0.93 0.84 3k6nA1 ILE 302 HD13 0.02 -0.01 -0.11 -0.04 0.88 0.74 3k6nA1 GLY 307 HA2 0.01 -0.21 0.78 -0.51 4.01 4.08 3k6nA1 GLY 307 HA3 0.01 -0.04 0.07 -0.51 4.01 3.54 3k6nA1 MET 308 H 0.01 0.01 1.06 -0.55 8.47 9.00 3k6nA1 MET 308 HA 0.01 0.20 0.67 -0.75 4.52 4.65 3k6nA1 THR 309 H 0.01 0.10 0.04 -0.55 8.28 7.88 3k6nA1 THR 309 HA 0.02 0.16 0.35 -0.75 4.39 4.16 3k6nA1 THR 309 HB 0.02 0.01 0.08 -0.04 4.32 4.39 3k6nA1 THR 309 HG23 0.02 -0.00 0.06 -0.04 1.22 1.25 3k6nA1 CYS 310 H 0.02 0.49 0.16 -0.55 8.50 8.63 3k6nA1 CYS 310 HA 0.02 0.13 0.63 -0.75 4.58 4.60 3k6nA1 CYS 310 HB2 0.02 -0.05 0.08 -0.04 2.97 2.98 3k6nA1 CYS 310 HB3 0.01 0.08 -0.04 -0.04 2.97 2.98 3k6nA1 GLN 311 H 0.03 0.17 0.14 -0.55 8.47 8.26 3k6nA1 GLN 311 HA 0.06 0.34 1.16 -0.75 4.36 5.16 3k6nA1 GLN 311 HB2 0.03 -0.06 0.01 -0.04 2.15 2.09 3k6nA1 GLN 311 HB3 0.04 -0.03 0.02 -0.04 2.02 2.00 3k6nA1 GLN 311 HG2 0.05 0.09 -0.10 -0.04 2.40 2.40 3k6nA1 GLN 311 HG3 0.04 0.02 -0.06 -0.04 2.39 2.34 3k6nA1 GLN 311 HE21 0.02 -0.04 -0.08 -0.04 6.97 6.83 3k6nA1 GLN 311 HE22 0.03 0.02 -0.10 -0.04 7.69 7.60 3k6nA1 ALA 312 H 0.12 0.68 0.33 -0.55 8.40 8.98 3k6nA1 ALA 312 HA 0.13 0.10 0.97 -0.75 4.34 4.79 3k6nA1 ALA 312 HB3 0.18 -0.01 0.04 -0.04 1.41 1.58 3k6nA1 ARG 313 H 0.13 0.15 0.22 -0.55 8.46 8.41 3k6nA1 ARG 313 HA -0.06 0.32 1.23 -0.75 4.34 5.08 3k6nA1 ARG 313 HB2 -0.01 -0.07 0.06 -0.04 1.90 1.84 3k6nA1 ARG 313 HB3 -0.10 0.04 0.02 -0.04 1.80 1.73 3k6nA1 ARG 313 HG2 -0.02 0.08 0.09 -0.04 1.67 1.78 3k6nA1 ARG 313 HG3 0.01 -0.04 -0.19 -0.04 1.67 1.40 3k6nA1 ARG 313 HD2 -0.05 0.03 -0.04 -0.04 3.22 3.11 3k6nA1 ARG 313 HD3 -0.02 -0.04 -0.07 -0.04 3.22 3.04 3k6nA1 THR 314 H -0.41 0.53 0.39 -0.55 8.28 8.25 3k6nA1 THR 314 HA -0.24 0.09 0.53 -0.75 4.39 4.01 3k6nA1 THR 314 HB -0.72 0.03 -0.20 -0.04 4.32 3.39 3k6nA1 THR 314 HG23 -0.90 0.00 -0.21 -0.04 1.22 0.07 3k6nA1 SER 315 H -0.41 0.31 0.21 -0.55 8.46 8.02 3k6nA1 SER 315 HA -0.22 0.31 0.96 -0.75 4.49 4.78 3k6nA1 SER 315 HB2 -0.11 0.03 -0.09 -0.04 3.95 3.73 3k6nA1 SER 315 HB3 -0.14 -0.03 -0.00 -0.04 3.93 3.72 3k6nA1 TYR 316 H 0.03 0.60 0.24 -0.55 8.29 8.61 3k6nA1 TYR 316 HA 0.02 0.20 0.92 -0.75 4.56 4.94 3k6nA1 TYR 316 HB2 0.04 -0.11 0.12 -0.04 3.06 3.07 3k6nA1 TYR 316 HB3 0.06 0.07 -0.08 -0.04 2.98 2.99 3k6nA1 TYR 316 HD2 -0.08 0.04 -0.09 -0.04 7.15 6.97 3k6nA1 TYR 316 HE2 -0.33 0.03 -0.46 -0.04 6.85 6.05 3k6nA1 THR 317 H 0.06 0.17 0.12 -0.55 8.28 8.07 3k6nA1 THR 317 HA -0.00 0.32 0.86 -0.75 4.39 4.81 3k6nA1 THR 317 HB -0.10 -0.05 0.20 -0.04 4.32 4.33 3k6nA1 THR 317 HG23 -0.02 0.03 0.03 -0.04 1.22 1.22 3k6nA1 GLU 318 H -0.46 0.25 0.24 -0.55 8.60 8.08 3k6nA1 GLU 318 HA -0.62 0.05 0.30 -0.75 4.29 3.27 3k6nA1 GLU 318 HB2 -0.44 0.10 0.03 -0.04 2.09 1.75 3k6nA1 GLU 318 HB3 -1.10 -0.15 0.05 -0.04 1.99 0.75 3k6nA1 GLU 318 HG2 -0.19 -0.00 -0.10 -0.04 2.34 2.01 3k6nA1 GLU 318 HG3 -0.20 0.40 0.00 -0.04 2.34 2.50 3k6nA1 ASP 319 H -0.14 0.04 -0.22 -0.55 8.40 7.53 3k6nA1 ASP 319 HA -0.09 0.17 0.49 -0.75 4.63 4.44 3k6nA1 ASP 319 HB2 -0.07 0.03 0.10 -0.04 2.71 2.73 3k6nA1 ASP 319 HB3 -0.08 0.03 0.09 -0.04 2.70 2.70 3k6nA1 GLU 320 H -0.04 0.48 -0.47 -0.55 8.60 8.03 3k6nA1 GLU 320 HA -0.24 0.18 0.81 -0.75 4.29 4.29 3k6nA1 GLU 320 HB2 0.18 -0.04 0.15 -0.04 2.09 2.34 3k6nA1 GLU 320 HB3 0.23 0.15 0.28 -0.04 1.99 2.61 3k6nA1 GLU 320 HG2 0.02 0.07 -0.13 -0.04 2.34 2.26 3k6nA1 GLU 320 HG3 0.00 -0.16 -0.06 -0.04 2.34 2.08 3k6nA1 VAL 321 H -0.04 0.39 -0.35 -0.55 8.24 7.69 3k6nA1 VAL 321 HA -0.04 0.12 0.72 -0.75 4.13 4.18 3k6nA1 VAL 321 HB 0.11 0.11 0.09 -0.04 2.12 2.39 3k6nA1 VAL 321 HG13 -0.03 -0.04 -0.35 -0.04 0.97 0.51 3k6nA1 VAL 321 HG23 0.19 0.01 -0.25 -0.04 0.95 0.86 3k6nA1 LEU 322 H -0.14 0.74 0.17 -0.55 8.37 8.59 3k6nA1 LEU 322 HA -0.13 0.15 0.82 -0.75 4.35 4.44 3k6nA1 LEU 322 HB2 -0.42 -0.05 0.11 -0.04 1.64 1.25 3k6nA1 LEU 322 HB3 -0.82 0.03 -0.07 -0.04 1.64 0.74 3k6nA1 LEU 322 HG -0.27 0.10 -0.11 -0.04 1.64 1.32 3k6nA1 LEU 322 HD13 -0.32 -0.01 -0.09 -0.04 0.93 0.47 3k6nA1 LEU 322 HD23 -0.31 0.01 -0.24 -0.04 0.89 0.32 3k6nA1 TRP 323 H 0.17 0.21 0.17 -0.55 7.97 7.97 3k6nA1 TRP 323 HA -0.07 0.04 0.55 -0.75 4.62 4.39 3k6nA1 TRP 323 HB2 -0.05 0.02 0.11 -0.04 3.23 3.27 3k6nA1 TRP 323 HB3 -0.04 0.00 0.11 -0.04 3.23 3.26 3k6nA1 TRP 323 HD1 -0.05 0.03 -0.22 -0.04 7.22 6.95 3k6nA1 TRP 323 HE1 -0.09 0.32 -0.12 -0.04 10.20 10.27 3k6nA1 TRP 323 HE3 -0.05 0.04 -0.17 -0.04 7.59 7.37 3k6nA1 TRP 323 HZ2 -0.04 0.22 -0.19 -0.04 7.44 7.38 3k6nA1 TRP 323 HZ3 -0.04 -0.01 -0.40 -0.04 7.13 6.64 3k6nA1 TRP 323 HH2 0.01 0.15 -0.08 -0.04 7.19 7.22 3k6nA1 GLY 324 H -0.53 0.53 0.40 -0.55 8.43 8.28 3k6nA1 GLY 324 HA2 -0.10 -0.00 0.45 -0.51 4.01 3.85 3k6nA1 GLY 324 HA3 0.14 0.03 0.52 -0.51 4.01 4.18 3k6nA1 HIS 325 H -0.06 0.20 -0.11 -0.55 8.41 7.89 3k6nA1 HIS 325 HA -0.27 0.27 0.96 -0.75 4.63 4.84 3k6nA1 HIS 325 HB2 -0.20 0.10 -0.07 -0.04 3.26 3.04 3k6nA1 HIS 325 HB3 -0.30 -0.02 -0.16 -0.04 3.20 2.68 3k6nA1 HIS 325 HD2 -0.04 0.16 -0.52 -0.04 6.97 6.53 3k6nA1 HIS 325 HE1 0.03 -0.01 -0.12 -0.04 7.75 7.61 3k6nA1 ARG 326 H -0.62 0.55 0.29 -0.55 8.46 8.12 3k6nA1 ARG 326 HA -0.29 0.08 0.67 -0.75 4.34 4.04 3k6nA1 ARG 326 HB2 -0.44 -0.01 -0.21 -0.04 1.90 1.20 3k6nA1 ARG 326 HB3 -1.21 0.02 -0.05 -0.04 1.80 0.51 3k6nA1 ARG 326 HG2 -0.27 0.28 -0.15 -0.04 1.67 1.49 3k6nA1 ARG 326 HG3 -0.18 -0.06 0.01 -0.04 1.67 1.40 3k6nA1 ARG 326 HD2 -0.20 -0.02 -0.10 -0.04 3.22 2.86 3k6nA1 ARG 326 HD3 -0.05 -0.02 -0.05 -0.04 3.22 3.06 3k6nA1 PHE 327 H 0.04 0.08 0.04 -0.55 8.34 7.95 3k6nA1 PHE 327 HA -0.00 0.19 0.69 -0.75 4.62 4.74 3k6nA1 PHE 327 HB2 -0.07 -0.12 -0.00 -0.04 3.15 2.92 3k6nA1 PHE 327 HB3 -0.01 0.23 -0.05 -0.04 3.06 3.19 3k6nA1 PHE 327 HD2 -0.05 0.09 -0.11 -0.04 7.28 7.17 3k6nA1 PHE 327 HE2 -0.01 0.01 -0.25 -0.04 7.38 7.08 3k6nA1 PHE 327 HZ 0.05 0.23 0.07 -0.04 7.32 7.63 3k6nA1 PHE 328 H 0.48 0.51 0.18 -0.55 8.34 8.95 3k6nA1 PHE 328 HA 0.31 0.04 0.50 -0.75 4.62 4.72 3k6nA1 PHE 328 HB2 0.15 0.10 0.05 -0.04 3.15 3.42 3k6nA1 PHE 328 HB3 0.10 0.08 -0.01 -0.04 3.06 3.19 3k6nA1 PHE 328 HD2 0.10 0.04 -0.29 -0.04 7.28 7.09 3k6nA1 PHE 328 HE2 -0.04 0.04 -0.20 -0.04 7.38 7.14 3k6nA1 PHE 328 HZ -0.09 -0.03 -0.08 -0.04 7.32 7.07 3k6nA1 PRO 329 HA 0.08 0.04 0.45 -0.51 4.44 4.51 3k6nA1 PRO 329 HB2 0.10 0.04 -0.02 -0.04 2.28 2.35 3k6nA1 PRO 329 HB3 0.07 0.01 0.09 -0.04 2.02 2.16 3k6nA1 PRO 329 HG2 0.10 0.01 0.05 -0.04 2.03 2.15 3k6nA1 PRO 329 HG3 0.10 0.06 0.03 -0.04 2.03 2.18 3k6nA1 PRO 329 HD2 0.26 0.06 0.16 -0.04 3.68 4.12 3k6nA1 PRO 329 HD3 0.22 0.13 0.20 -0.04 3.65 4.16 3k6nA1 VAL 330 H 0.02 0.02 0.17 -0.55 8.24 7.89 3k6nA1 VAL 330 HA 0.03 0.23 0.91 -0.75 4.13 4.55 3k6nA1 VAL 330 HB -0.12 -0.12 -0.06 -0.04 2.12 1.78 3k6nA1 VAL 330 HG13 0.00 0.04 -0.29 -0.04 0.97 0.68 3k6nA1 VAL 330 HG23 -0.07 0.01 -0.07 -0.04 0.95 0.77 3k6nA1 ILE 331 H 0.02 -0.04 0.13 -0.55 8.25 7.82 3k6nA1 ILE 331 HA 0.05 0.27 0.74 -0.75 4.18 4.49 3k6nA1 ILE 331 HB 0.05 -0.06 0.10 -0.04 1.89 1.94 3k6nA1 ILE 331 HG12 0.01 0.06 -0.11 -0.04 1.49 1.41 3k6nA1 ILE 331 HG13 -0.02 -0.12 -0.04 -0.04 1.21 0.98 3k6nA1 ILE 331 HG23 0.18 0.00 -0.18 -0.04 0.93 0.89 3k6nA1 ILE 331 HD13 -0.07 0.02 -0.06 -0.04 0.88 0.73 3k6nA1 SER 332 H 0.11 0.73 0.25 -0.55 8.46 9.01 3k6nA1 SER 332 HA 0.09 0.21 0.72 -0.75 4.49 4.75 3k6nA1 PHE 338 HA -0.02 0.01 -382.54 -0.75 4.62 -378.68 3k6nA1 PHE 338 HB2 0.08 -0.04 -0.12 -0.04 3.15 3.03 3k6nA1 PHE 338 HB3 0.09 -0.05 -0.27 -0.04 3.06 2.78 3k6nA1 PHE 338 HD2 -0.05 0.04 0.05 -0.04 7.28 7.28 3k6nA1 PHE 338 HE2 -0.37 -0.00 -0.32 -0.04 7.38 6.65 3k6nA1 PHE 338 HZ -0.69 0.23 0.06 -0.04 7.32 6.88 3k6nA1 LYS 339 H 0.09 0.38 0.41 -0.55 8.42 8.73 3k6nA1 LYS 339 HA 0.05 0.30 1.14 -0.75 4.32 5.06 3k6nA1 VAL 340 H 0.09 0.62 0.36 -0.55 8.24 8.76 3k6nA1 VAL 340 HA -0.00 0.42 0.99 -0.75 4.13 4.78 3k6nA1 VAL 340 HB 0.21 -0.11 0.15 -0.04 2.12 2.33 3k6nA1 VAL 340 HG13 -0.55 -0.03 -0.22 -0.04 0.97 0.13 3k6nA1 VAL 340 HG23 0.06 0.02 -0.19 -0.04 0.95 0.80 3k6nA1 ASP 341 H -0.01 0.73 0.24 -0.55 8.40 8.80 3k6nA1 ASP 341 HA 0.09 0.10 0.80 -0.75 4.63 4.87 3k6nA1 ASP 341 HB2 0.04 0.05 0.04 -0.04 2.71 2.80 3k6nA1 ASP 341 HB3 0.03 0.12 0.22 -0.04 2.70 3.03 3k6nA1 TYR 342 H 0.32 0.32 0.10 -0.55 8.29 8.48 3k6nA1 TYR 342 HA 0.12 0.12 0.45 -0.75 4.56 4.49 3k6nA1 TYR 342 HB2 -0.01 0.03 0.07 -0.04 3.06 3.11 3k6nA1 TYR 342 HB3 -0.08 0.02 0.10 -0.04 2.98 2.98 3k6nA1 TYR 342 HD2 -0.18 0.05 0.06 -0.04 7.15 7.03 3k6nA1 TYR 342 HE2 -0.01 -0.01 0.03 -0.04 6.85 6.81 3k6nA1 SER 343 H 0.11 0.10 -0.45 -0.55 8.46 7.67 3k6nA1 SER 343 HA 0.11 0.14 0.52 -0.75 4.49 4.51 3k6nA1 SER 343 HB2 0.05 0.03 0.08 -0.04 3.95 4.07 3k6nA1 SER 343 HB3 0.06 -0.02 0.05 -0.04 3.93 3.99 3k6nA1 GLN 344 H 0.08 0.34 -0.25 -0.55 8.47 8.09 3k6nA1 GLN 344 HA 0.05 0.12 0.75 -0.75 4.36 4.53 3k6nA1 GLN 344 HB2 0.06 0.18 -0.00 -0.04 2.15 2.35 3k6nA1 GLN 344 HB3 0.06 0.01 0.05 -0.04 2.02 2.10 3k6nA1 GLN 344 HG2 0.00 -0.11 -0.05 -0.04 2.40 2.20 3k6nA1 GLN 344 HG3 -0.04 0.07 -0.02 -0.04 2.39 2.37 3k6nA1 GLN 344 HE21 -0.07 0.02 -0.14 -0.04 6.97 6.74 3k6nA1 GLN 344 HE22 -0.02 -0.10 -0.22 -0.04 7.69 7.30 3k6nA1 PHE 345 H 0.21 0.17 -0.44 -0.55 8.34 7.72 3k6nA1 PHE 345 HA -0.05 0.07 0.26 -0.75 4.62 4.14 3k6nA1 PHE 345 HB2 -0.05 -0.04 0.12 -0.04 3.15 3.15 3k6nA1 PHE 345 HB3 -0.25 0.02 0.05 -0.04 3.06 2.84 3k6nA1 PHE 345 HD2 -0.74 -0.02 -0.17 -0.04 7.28 6.30 3k6nA1 PHE 345 HE2 -0.01 0.03 -0.60 -0.04 7.38 6.75 3k6nA1 PHE 345 HZ -0.02 0.03 -0.69 -0.04 7.32 6.61 3k6nA1 HIS 346 H 0.23 0.11 -0.25 -0.55 8.41 7.95 3k6nA1 HIS 346 HA 0.22 0.11 0.68 -0.75 4.63 4.89 3k6nA1 HIS 346 HB2 0.16 0.04 0.01 -0.04 3.26 3.43 3k6nA1 HIS 346 HB3 0.11 -0.05 0.13 -0.04 3.20 3.35 3k6nA1 HIS 346 HD2 0.19 0.02 0.02 -0.04 6.97 7.15 3k6nA1 HIS 346 HE1 0.37 0.32 0.06 -0.04 7.75 8.47 3k6nA1 ALA 347 H 0.24 0.15 -0.41 -0.55 8.40 7.83 3k6nA1 ALA 347 HA 0.23 0.03 0.48 -0.75 4.34 4.32 3k6nA1 ALA 347 HB3 0.12 0.02 0.08 -0.04 1.41 1.59 3k6nA1 THR 348 H 0.30 0.22 0.25 -0.55 8.28 8.50 3k6nA1 THR 348 HA 0.04 0.21 0.87 -0.75 4.39 4.76 3k6nA1 THR 348 HB -0.23 -0.02 -0.13 -0.04 4.32 3.89 3k6nA1 THR 348 HG23 -0.61 0.03 -0.38 -0.04 1.22 0.23 3k6nA1 PHE 349 H -0.55 0.62 0.32 -0.55 8.34 8.18 3k6nA1 PHE 349 HA -0.16 0.12 0.82 -0.75 4.62 4.64 3k6nA1 PHE 349 HB2 -0.15 -0.00 0.10 -0.04 3.15 3.06 3k6nA1 PHE 349 HB3 -0.15 0.00 -0.14 -0.04 3.06 2.74 3k6nA1 PHE 349 HD2 -1.01 0.09 -0.22 -0.04 7.28 6.10 3k6nA1 PHE 349 HE2 -0.39 0.03 -0.20 -0.04 7.38 6.78 3k6nA1 PHE 349 HZ -0.22 -0.02 -0.10 -0.04 7.32 6.94 3k6nA1 GLU 350 H -0.16 0.08 0.16 -0.55 8.60 8.13 3k6nA1 GLU 350 HA -0.49 0.33 0.80 -0.75 4.29 4.18 3k6nA1 VAL 351 H -0.16 0.77 0.35 -0.55 8.24 8.65 3k6nA1 VAL 351 HA -0.01 0.13 0.76 -0.75 4.13 4.25 3k6nA1 VAL 351 HB -0.07 0.01 -0.02 -0.04 2.12 1.99 3k6nA1 VAL 351 HG13 -0.20 0.00 -0.27 -0.04 0.97 0.46 3k6nA1 VAL 351 HG23 -0.21 -0.00 -0.27 -0.04 0.95 0.43 3k6nA1 PRO 352 HA -0.00 0.01 0.43 -0.51 4.44 4.36 3k6nA1 PRO 352 HB2 -0.01 -0.00 0.17 -0.04 2.28 2.40 3k6nA1 PRO 352 HB3 -0.00 0.01 0.07 -0.04 2.02 2.06 3k6nA1 PRO 352 HG2 0.00 0.02 0.09 -0.04 2.03 2.10 3k6nA1 PRO 352 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 3k6nA1 PRO 352 HD2 -0.01 0.10 0.17 -0.04 3.68 3.89 3k6nA1 PRO 352 HD3 0.01 0.16 0.21 -0.04 3.65 3.98 3k6nA1 THR 353 H 0.02 0.21 0.30 -0.55 8.28 8.25 3k6nA1 THR 353 HA -0.03 0.17 1.00 -0.75 4.39 4.77 3k6nA1 THR 353 HB 0.06 -0.03 0.17 -0.04 4.32 4.48 3k6nA1 THR 353 HG23 -0.16 0.04 0.04 -0.04 1.22 1.09 3k6nA1 PRO 354 HA -0.25 0.09 0.47 -0.51 4.44 4.24 3k6nA1 PRO 354 HB2 -0.49 0.04 0.06 -0.04 2.28 1.84 3k6nA1 PRO 354 HB3 -1.27 -0.00 0.10 -0.04 2.02 0.81 3k6nA1 PRO 354 HG2 0.04 0.04 0.05 -0.04 2.03 2.12 3k6nA1 PRO 354 HG3 -0.06 0.05 0.04 -0.04 2.03 2.01 3k6nA1 PRO 354 HD2 -0.02 0.07 0.19 -0.04 3.68 3.87 3k6nA1 PRO 354 HD3 -0.03 0.21 0.18 -0.04 3.65 3.97 3k6nA1 PRO 355 HA -0.20 0.14 0.60 -0.51 4.44 4.48 3k6nA1 PRO 355 HB2 -0.24 -0.10 0.10 -0.04 2.28 2.00 3k6nA1 PRO 355 HB3 -0.17 0.11 0.13 -0.04 2.02 2.05 3k6nA1 PRO 355 HG2 -0.13 -0.02 0.03 -0.04 2.03 1.87 3k6nA1 PRO 355 HG3 -0.10 0.07 0.08 -0.04 2.03 2.03 3k6nA1 PRO 355 HD2 -0.45 0.06 0.24 -0.04 3.68 3.49 3k6nA1 PRO 355 HD3 -0.15 0.21 0.24 -0.04 3.65 3.90 3k6nA1 TYR 356 H -0.62 0.09 -0.19 -0.55 8.29 7.02 3k6nA1 TYR 356 HA -0.04 0.02 0.64 -0.75 4.56 4.42 3k6nA1 TYR 356 HB2 0.02 0.01 -0.03 -0.04 3.06 3.02 3k6nA1 TYR 356 HB3 -0.00 0.01 0.03 -0.04 2.98 2.98 3k6nA1 TYR 356 HD2 0.06 0.03 -0.14 -0.04 7.15 7.06 3k6nA1 TYR 356 HE2 0.04 0.03 -0.03 -0.04 6.85 6.85 3k6nA1 SER 357 H 0.14 0.01 0.11 -0.55 8.46 8.18 3k6nA1 SER 357 HA 0.35 0.35 0.55 -0.75 4.49 4.99 3k6nA1 SER 357 HB2 0.09 0.11 -0.11 -0.04 3.95 4.01 3k6nA1 SER 357 HB3 0.10 0.00 -0.74 -0.04 3.93 3.25 3k6nA1 VAL 358 H 0.14 0.32 0.18 -0.55 8.24 8.33 3k6nA1 VAL 358 HA 0.09 0.07 0.41 -0.75 4.13 3.95 3k6nA1 VAL 358 HB 0.18 0.09 0.10 -0.04 2.12 2.45 3k6nA1 VAL 358 HG13 0.18 0.01 -0.01 -0.04 0.97 1.11 3k6nA1 VAL 358 HG23 0.11 0.07 0.12 -0.04 0.95 1.21 3k6nA1 LYS 359 H -0.27 0.44 -0.05 -0.55 8.42 7.99 3k6nA1 LYS 359 HA -0.41 0.08 0.42 -0.75 4.32 3.66 3k6nA1 LYS 359 HB2 -1.21 0.10 -0.13 -0.04 1.87 0.60 3k6nA1 LYS 359 HB3 -0.33 -0.06 0.01 -0.04 1.79 1.37 3k6nA1 LYS 359 HG2 -0.18 -0.02 -0.13 -0.04 1.46 1.08 3k6nA1 LYS 359 HG3 -0.40 0.01 -0.01 -0.04 1.46 1.02 3k6nA1 LYS 359 HD2 -0.25 0.00 -0.10 -0.04 1.69 1.31 3k6nA1 LYS 359 HD3 -0.15 -0.01 -0.06 -0.04 1.68 1.42 3k6nA1 LYS 359 HE2 0.01 0.02 -0.04 -0.04 2.99 2.95 3k6nA1 LYS 359 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.87 3k6nA1 GLU 360 H -0.09 0.09 -0.26 -0.55 8.60 7.80 3k6nA1 GLU 360 HA -0.08 0.07 0.42 -0.75 4.29 3.94 3k6nA1 GLU 360 HB2 0.01 0.08 0.06 -0.04 2.09 2.21 3k6nA1 GLU 360 HB3 -0.04 0.03 0.05 -0.04 1.99 1.98 3k6nA1 GLU 360 HG2 -0.04 0.06 0.01 -0.04 2.34 2.34 3k6nA1 GLU 360 HG3 -0.03 -0.05 0.04 -0.04 2.34 2.26 3k6nA1 GLN 361 H -0.09 0.46 -0.31 -0.55 8.47 7.98 3k6nA1 GLN 361 HA -0.45 0.02 0.37 -0.75 4.36 3.55 3k6nA1 GLN 361 HB2 -0.03 0.14 0.13 -0.04 2.15 2.34 3k6nA1 GLN 361 HB3 -0.11 -0.01 -0.00 -0.04 2.02 1.86 3k6nA1 GLN 361 HG2 -0.43 -0.08 -0.10 -0.04 2.40 1.74 3k6nA1 GLN 361 HG3 0.08 0.43 -0.19 -0.04 2.39 2.67 3k6nA1 GLN 361 HE21 0.16 -0.03 -0.03 -0.04 6.97 7.03 3k6nA1 GLN 361 HE22 0.14 -0.01 -0.03 -0.04 7.69 7.75 3k6nA1 GLU 362 H -0.04 0.47 -0.18 -0.55 8.60 8.30 3k6nA1 GLU 362 HA -0.02 0.06 0.43 -0.75 4.29 4.01 3k6nA1 GLU 362 HB2 0.04 0.09 0.14 -0.04 2.09 2.32 3k6nA1 GLU 362 HB3 0.04 -0.04 0.08 -0.04 1.99 2.03 3k6nA1 GLU 362 HG2 0.05 -0.04 0.04 -0.04 2.34 2.36 3k6nA1 GLU 362 HG3 0.07 0.41 0.18 -0.04 2.34 2.95 3k6nA1 GLU 363 H -0.06 0.37 -0.25 -0.55 8.60 8.11 3k6nA1 GLU 363 HA -0.02 0.05 0.47 -0.75 4.29 4.04 3k6nA1 GLU 363 HB2 -0.06 0.05 0.17 -0.04 2.09 2.21 3k6nA1 GLU 363 HB3 -0.03 -0.03 0.03 -0.04 1.99 1.92 3k6nA1 GLU 363 HG2 -0.02 -0.04 0.02 -0.04 2.34 2.26 3k6nA1 GLU 363 HG3 -0.05 0.51 0.10 -0.04 2.34 2.86 3k6nA1 MET 364 H -0.10 0.59 -0.07 -0.55 8.47 8.34 3k6nA1 MET 364 HA -0.05 -0.00 0.39 -0.75 4.52 4.11 3k6nA1 MET 364 HB2 -0.17 0.14 0.11 -0.04 2.15 2.18 3k6nA1 MET 364 HB3 -0.09 -0.05 0.09 -0.04 2.03 1.94 3k6nA1 MET 364 HG2 -0.06 -0.05 0.05 -0.04 2.63 2.52 3k6nA1 MET 364 HG3 -0.11 0.17 0.12 -0.04 2.56 2.70 3k6nA1 MET 364 HE3 -0.44 0.00 -0.18 -0.04 2.10 1.44 3k6nA1 LEU 365 H -0.05 0.18 -0.81 -0.55 8.37 7.14 3k6nA1 LEU 365 HA -0.03 0.03 0.59 -0.75 4.35 4.19 3k6nA1 LEU 365 HB2 -0.04 0.08 0.07 -0.04 1.64 1.71 3k6nA1 LEU 365 HB3 -0.02 0.11 0.12 -0.04 1.64 1.81 3k6nA1 LEU 365 HG -0.01 -0.04 0.01 -0.04 1.64 1.55 3k6nA1 LEU 365 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.84 3k6nA1 LEU 365 HD23 -0.00 0.01 -0.28 -0.04 0.89 0.57 3k6nA1 LEU 366 H -0.02 0.37 0.02 -0.55 8.37 8.20 3k6nA1 LEU 366 HA -0.00 0.01 0.36 -0.75 4.35 3.96 3k6nA1 LEU 366 HB2 -0.01 0.06 0.18 -0.04 1.64 1.83 3k6nA1 LEU 366 HB3 -0.00 -0.04 0.03 -0.04 1.64 1.59 3k6nA1 LEU 366 HG 0.00 0.24 0.17 -0.04 1.64 2.01 3k6nA1 LEU 366 HD13 0.01 -0.03 0.03 -0.04 0.93 0.89 3k6nA1 LEU 366 HD23 0.01 -0.02 0.03 -0.04 0.89 0.87 3k6nA1 MET 367 H -0.02 0.18 -0.32 -0.55 8.47 7.77 3k6nA1 MET 367 HA -0.01 0.05 0.50 -0.75 4.52 4.32 3k6nA1 MET 367 HB2 -0.01 -0.03 -0.05 -0.04 2.15 2.02 3k6nA1 MET 367 HB3 -0.01 -0.06 0.04 -0.04 2.03 1.96 3k6nA1 MET 367 HG2 -0.02 0.21 0.07 -0.04 2.63 2.85 3k6nA1 MET 367 HG3 -0.02 0.02 0.06 -0.04 2.56 2.58 3k6nA1 MET 367 HE3 -0.02 0.01 -0.08 -0.04 2.10 1.97 3k6nA1 SER 368 H -0.02 0.27 -0.16 -0.55 8.46 8.01 3k6nA1 SER 368 HA -0.01 0.04 0.31 -0.75 4.49 4.08 3k6nA1 SER 368 HB2 -0.02 0.16 0.19 -0.04 3.95 4.24 3k6nA1 SER 368 HB3 -0.01 -0.07 0.09 -0.04 3.93 3.90