============================================================================= 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. HIS 7 0.900 -17.539 -8.561 37.131 -99.200 -91.000 TYR 26 0.840 -5.829 6.686 0.137 -99.200 -91.000 HIS 30 0.900 3.488 2.360 4.821 -99.200 -91.000 PHE 37 1.000 -8.530 -6.401 14.398 -99.200 -91.000 PHE 64 1.000 -17.877 -15.128 22.462 -99.200 -91.000 PHE 90 1.000 -7.642 4.787 23.867 -99.200 -91.000 TYR 99 0.840 0.362 18.301 10.137 -99.200 -91.000 HIS 123 0.900 -16.546 9.851 34.473 -99.200 -91.000 TYR 126 0.840 -2.456 1.254 33.159 -99.200 -91.000 PHE 130 1.000 0.705 -0.410 21.197 -99.200 -91.000 TYR 140 0.840 9.461 9.443 19.612 -99.200 -91.000 HIS 163 0.900 12.815 -2.047 26.546 -99.200 -91.000 PHE 165 1.000 11.125 1.617 27.527 -99.200 -91.000 TRP 166 1.040 6.339 -0.323 34.848 -99.200 -91.000 TRP6 166 1.020 7.189 -2.113 33.531 -99.200 -91.000 TYR 193 0.840 -6.873 -1.759 35.777 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u7uA1 PRO 182 HA -0.01 -0.01 0.17 -0.51 4.44 4.08 1u7uA1 PRO 182 HB2 -0.01 -0.25 0.15 -0.04 2.28 2.13 1u7uA1 PRO 182 HB3 -0.01 0.03 0.10 -0.04 2.02 2.10 1u7uA1 PRO 182 HG2 -0.01 -0.06 0.03 -0.04 2.03 1.94 1u7uA1 PRO 182 HG3 -0.01 0.03 0.04 -0.04 2.03 2.05 1u7uA1 PRO 182 HD2 -0.01 0.03 0.03 -0.04 3.68 3.69 1u7uA1 PRO 182 HD3 -0.01 0.00 0.04 -0.04 3.65 3.65 1u7uA1 VAL 183 H -0.02 0.05 0.13 -0.55 8.24 7.85 1u7uA1 VAL 183 HA -0.02 0.46 1.17 -0.75 4.13 4.98 1u7uA1 VAL 183 HB -0.02 -0.05 -0.02 -0.04 2.12 1.99 1u7uA1 VAL 183 HG13 -0.03 -0.02 -0.11 -0.04 0.97 0.77 1u7uA1 VAL 183 HG23 -0.03 0.05 0.09 -0.04 0.95 1.02 1u7uA1 ASN 184 H -0.02 -0.08 0.08 -0.55 8.53 7.96 1u7uA1 ASN 184 HA -0.06 0.29 0.59 -0.75 4.76 4.83 1u7uA1 ASN 184 HB2 -0.05 0.02 0.17 -0.04 2.88 2.97 1u7uA1 ASN 184 HB3 -0.05 0.08 -0.13 -0.04 2.79 2.65 1u7uA1 ASN 184 HD21 -0.01 -0.02 -0.04 -0.04 7.03 6.93 1u7uA1 ASN 184 HD22 -0.02 0.04 -0.02 -0.04 7.74 7.69 1u7uA1 ASP 185 H -0.02 0.06 0.00 -0.55 8.40 7.90 1u7uA1 ASP 185 HA 0.01 0.09 0.42 -0.75 4.63 4.40 1u7uA1 ASP 185 HB2 -0.00 0.03 0.12 -0.04 2.71 2.81 1u7uA1 ASP 185 HB3 -0.01 -0.09 0.09 -0.04 2.70 2.65 1u7uA1 LEU 186 H -0.04 0.58 -0.37 -0.55 8.37 8.00 1u7uA1 LEU 186 HA -0.03 0.16 0.73 -0.75 4.35 4.47 1u7uA1 LEU 186 HB2 -0.05 0.03 -0.30 -0.04 1.64 1.27 1u7uA1 LEU 186 HB3 -0.06 -0.06 0.03 -0.04 1.64 1.50 1u7uA1 LEU 186 HG -0.04 0.05 -0.13 -0.04 1.64 1.48 1u7uA1 LEU 186 HD13 -0.06 0.00 -0.09 -0.04 0.93 0.74 1u7uA1 LEU 186 HD23 -0.04 -0.02 -0.37 -0.04 0.89 0.41 1u7uA1 LYS 187 H -0.06 0.41 -0.36 -0.55 8.42 7.86 1u7uA1 LYS 187 HA -0.17 0.44 0.26 -0.75 4.32 4.09 1u7uA1 LYS 187 HB2 -0.13 0.16 0.21 -0.04 1.87 2.06 1u7uA1 LYS 187 HB3 -0.33 -0.08 0.06 -0.04 1.79 1.40 1u7uA1 LYS 187 HG2 -0.59 -0.03 -0.10 -0.04 1.46 0.69 1u7uA1 LYS 187 HG3 -0.23 0.08 0.11 -0.04 1.46 1.37 1u7uA1 LYS 187 HD2 -0.10 -0.02 0.07 -0.04 1.69 1.60 1u7uA1 LYS 187 HD3 -0.08 -0.03 0.01 -0.04 1.68 1.53 1u7uA1 LYS 187 HE2 -0.11 0.02 0.03 -0.04 2.99 2.89 1u7uA1 LYS 187 HE3 -0.05 -0.06 0.01 -0.04 2.99 2.85 1u7uA1 HIS 188 H -0.02 0.09 -0.25 -0.55 8.41 7.69 1u7uA1 HIS 188 HA -0.01 0.24 0.87 -0.75 4.63 4.98 1u7uA1 HIS 188 HB2 0.00 0.00 0.03 -0.04 3.26 3.25 1u7uA1 HIS 188 HB3 0.00 0.00 0.15 -0.04 3.20 3.32 1u7uA1 HIS 188 HD2 -0.01 0.01 -0.02 -0.04 6.97 6.91 1u7uA1 HIS 188 HE1 -0.01 -0.02 -0.03 -0.04 7.75 7.65 1u7uA1 LEU 189 H -0.03 0.50 -0.37 -0.55 8.37 7.93 1u7uA1 LEU 189 HA 0.01 0.17 0.84 -0.75 4.35 4.61 1u7uA1 LEU 189 HB2 -0.06 0.14 0.08 -0.04 1.64 1.75 1u7uA1 LEU 189 HB3 -0.10 -0.05 -0.18 -0.04 1.64 1.27 1u7uA1 LEU 189 HG -0.14 0.02 -0.06 -0.04 1.64 1.42 1u7uA1 LEU 189 HD13 0.04 0.01 -0.21 -0.04 0.93 0.74 1u7uA1 LEU 189 HD23 -0.17 -0.01 -0.08 -0.04 0.89 0.59 1u7uA1 ASN 190 H -0.00 0.19 0.21 -0.55 8.53 8.38 1u7uA1 ASN 190 HA -0.02 0.33 0.97 -0.75 4.76 5.28 1u7uA1 ASN 190 HB2 0.02 0.02 0.32 -0.04 2.88 3.20 1u7uA1 ASN 190 HB3 0.01 -0.01 0.02 -0.04 2.79 2.77 1u7uA1 ASN 190 HD21 0.02 -0.07 -0.01 -0.04 7.03 6.93 1u7uA1 ASN 190 HD22 0.03 0.36 0.07 -0.04 7.74 8.16 1u7uA1 ILE 191 H -0.03 0.52 0.09 -0.55 8.25 8.27 1u7uA1 ILE 191 HA -0.02 0.21 1.05 -0.75 4.18 4.67 1u7uA1 ILE 191 HB -0.06 -0.02 -0.04 -0.04 1.89 1.73 1u7uA1 ILE 191 HG12 -0.11 0.03 -0.23 -0.04 1.49 1.13 1u7uA1 ILE 191 HG13 -0.08 -0.03 -0.51 -0.04 1.21 0.55 1u7uA1 ILE 191 HG23 -0.06 -0.01 -0.26 -0.04 0.93 0.56 1u7uA1 ILE 191 HD13 -0.10 -0.00 -0.16 -0.04 0.88 0.58 1u7uA1 MET 192 H 0.01 0.65 0.35 -0.55 8.47 8.93 1u7uA1 MET 192 HA -0.04 0.21 1.04 -0.75 4.52 4.98 1u7uA1 MET 192 HB2 0.06 0.02 0.04 -0.04 2.15 2.23 1u7uA1 MET 192 HB3 0.14 0.06 0.19 -0.04 2.03 2.37 1u7uA1 MET 192 HG2 0.09 -0.13 -0.28 -0.04 2.63 2.27 1u7uA1 MET 192 HG3 -0.02 0.07 -0.16 -0.04 2.56 2.42 1u7uA1 MET 192 HE3 0.30 0.05 -0.01 -0.04 2.10 2.39 1u7uA1 ILE 193 H -0.12 0.73 0.45 -0.55 8.25 8.76 1u7uA1 ILE 193 HA -0.37 0.23 1.10 -0.75 4.18 4.38 1u7uA1 ILE 193 HB -0.15 -0.06 -0.02 -0.04 1.89 1.62 1u7uA1 ILE 193 HG12 -0.11 0.04 -0.31 -0.04 1.49 1.06 1u7uA1 ILE 193 HG13 -0.11 -0.03 -0.51 -0.04 1.21 0.52 1u7uA1 ILE 193 HG23 -0.12 0.03 -0.00 -0.04 0.93 0.80 1u7uA1 ILE 193 HD13 -0.09 -0.00 -0.21 -0.04 0.88 0.53 1u7uA1 THR 194 H -0.30 0.38 0.45 -0.55 8.28 8.26 1u7uA1 THR 194 HA -0.05 0.50 0.99 -0.75 4.39 5.08 1u7uA1 THR 194 HB 0.02 0.07 0.12 -0.04 4.32 4.49 1u7uA1 THR 194 HG23 0.06 0.03 -0.02 -0.04 1.22 1.25 1u7uA1 ALA 195 H 0.00 0.64 0.39 -0.55 8.40 8.89 1u7uA1 ALA 195 HA -0.03 0.03 0.55 -0.75 4.34 4.13 1u7uA1 ALA 195 HB3 0.13 0.01 -0.13 -0.04 1.41 1.37 1u7uA1 GLY 196 H 0.01 -0.05 0.02 -0.55 8.43 7.86 1u7uA1 GLY 196 HA2 -0.01 0.01 0.05 -0.51 4.01 3.55 1u7uA1 GLY 196 HA3 0.01 0.21 0.21 -0.51 4.01 3.94 1u7uA1 PRO 197 HA -0.01 0.12 0.66 -0.51 4.44 4.70 1u7uA1 PRO 197 HB2 -0.02 -0.04 0.10 -0.04 2.28 2.28 1u7uA1 PRO 197 HB3 -0.01 -0.03 0.13 -0.04 2.02 2.08 1u7uA1 PRO 197 HG2 -0.02 0.03 0.09 -0.04 2.03 2.08 1u7uA1 PRO 197 HG3 -0.01 0.06 0.18 -0.04 2.03 2.22 1u7uA1 PRO 197 HD2 -0.02 0.17 0.02 -0.04 3.68 3.80 1u7uA1 PRO 197 HD3 -0.02 0.46 0.17 -0.04 3.65 4.23 1u7uA1 THR 198 H -0.01 0.45 0.28 -0.55 8.28 8.46 1u7uA1 THR 198 HA -0.02 0.25 0.69 -0.75 4.39 4.56 1u7uA1 THR 198 HB 0.00 0.02 0.01 -0.04 4.32 4.32 1u7uA1 THR 198 HG23 0.00 -0.01 0.15 -0.04 1.22 1.33 1u7uA1 ARG 199 H -0.05 0.68 0.30 -0.55 8.46 8.83 1u7uA1 ARG 199 HA -0.06 0.19 1.12 -0.75 4.34 4.84 1u7uA1 ARG 199 HB2 -0.15 0.05 0.01 -0.04 1.90 1.78 1u7uA1 ARG 199 HB3 -0.22 -0.04 0.13 -0.04 1.80 1.63 1u7uA1 ARG 199 HG2 -0.46 0.01 -0.27 -0.04 1.67 0.90 1u7uA1 ARG 199 HG3 -0.26 -0.01 -0.08 -0.04 1.67 1.28 1u7uA1 ARG 199 HD2 -1.48 -0.00 -0.11 -0.04 3.22 1.59 1u7uA1 ARG 199 HD3 -0.44 0.01 -0.04 -0.04 3.22 2.71 1u7uA1 GLU 200 H 0.02 1.00 0.29 -0.55 8.60 9.36 1u7uA1 GLU 200 HA -0.00 0.09 0.75 -0.75 4.29 4.37 1u7uA1 GLU 200 HB2 0.06 -0.09 0.34 -0.04 2.09 2.37 1u7uA1 GLU 200 HB3 0.04 -0.07 0.18 -0.04 1.99 2.09 1u7uA1 GLU 200 HG2 0.03 0.29 0.19 -0.04 2.34 2.81 1u7uA1 GLU 200 HG3 0.04 0.09 0.10 -0.04 2.34 2.53 1u7uA1 PRO 201 HA 0.17 0.03 0.65 -0.51 4.44 4.79 1u7uA1 PRO 201 HB2 0.04 0.05 0.05 -0.04 2.28 2.38 1u7uA1 PRO 201 HB3 -0.03 0.02 0.10 -0.04 2.02 2.07 1u7uA1 PRO 201 HG2 0.01 0.05 0.16 -0.04 2.03 2.21 1u7uA1 PRO 201 HG3 -0.02 0.01 0.12 -0.04 2.03 2.10 1u7uA1 PRO 201 HD2 -0.01 -0.04 0.36 -0.04 3.68 3.95 1u7uA1 PRO 201 HD3 -0.06 0.36 0.31 -0.04 3.65 4.22 1u7uA1 LEU 202 H 0.13 0.81 0.54 -0.55 8.37 9.30 1u7uA1 LEU 202 HA 0.05 0.23 0.98 -0.75 4.35 4.86 1u7uA1 LEU 202 HB2 0.04 -0.04 -0.27 -0.04 1.64 1.33 1u7uA1 LEU 202 HB3 0.03 -0.01 -0.01 -0.04 1.64 1.60 1u7uA1 LEU 202 HG 0.07 -0.15 -0.19 -0.04 1.64 1.33 1u7uA1 LEU 202 HD13 0.03 0.00 -0.14 -0.04 0.93 0.77 1u7uA1 LEU 202 HD23 0.07 -0.02 -0.45 -0.04 0.89 0.44 1u7uA1 ASP 203 H 0.07 0.35 0.22 -0.55 8.40 8.49 1u7uA1 ASP 203 HA 0.03 0.09 0.26 -0.75 4.63 4.26 1u7uA1 ASP 203 HB2 0.02 0.00 0.19 -0.04 2.71 2.87 1u7uA1 ASP 203 HB3 0.02 0.36 0.15 -0.04 2.70 3.18 1u7uA1 PRO 204 HA 0.03 0.07 0.44 -0.51 4.44 4.47 1u7uA1 PRO 204 HB2 0.01 0.01 0.05 -0.04 2.28 2.32 1u7uA1 PRO 204 HB3 0.01 0.03 0.09 -0.04 2.02 2.12 1u7uA1 PRO 204 HG2 0.01 0.05 0.08 -0.04 2.03 2.13 1u7uA1 PRO 204 HG3 0.01 0.05 0.09 -0.04 2.03 2.14 1u7uA1 PRO 204 HD2 0.01 0.11 0.17 -0.04 3.68 3.94 1u7uA1 PRO 204 HD3 0.02 0.14 0.18 -0.04 3.65 3.94 1u7uA1 VAL 205 H 0.02 0.09 -0.45 -0.55 8.24 7.35 1u7uA1 VAL 205 HA 0.02 0.18 0.76 -0.75 4.13 4.34 1u7uA1 VAL 205 HB -0.00 -0.02 0.13 -0.04 2.12 2.18 1u7uA1 VAL 205 HG13 -0.02 -0.00 0.00 -0.04 0.97 0.91 1u7uA1 VAL 205 HG23 0.01 -0.00 -0.22 -0.04 0.95 0.69 1u7uA1 ARG 206 H 0.05 0.32 -0.06 -0.55 8.46 8.22 1u7uA1 ARG 206 HA -0.12 0.05 0.39 -0.75 4.34 3.91 1u7uA1 ARG 206 HB2 -0.02 0.36 -0.22 -0.04 1.90 1.99 1u7uA1 ARG 206 HB3 0.01 -0.11 -0.24 -0.04 1.80 1.42 1u7uA1 ARG 206 HG2 -0.02 -0.04 -0.10 -0.04 1.67 1.47 1u7uA1 ARG 206 HG3 -0.05 0.03 0.07 -0.04 1.67 1.69 1u7uA1 ARG 206 HD2 0.00 -0.01 -0.15 -0.04 3.22 3.02 1u7uA1 ARG 206 HD3 -0.01 0.01 -0.08 -0.04 3.22 3.09 1u7uA1 TYR 207 H -0.20 0.28 0.15 -0.55 8.29 7.98 1u7uA1 TYR 207 HA 0.00 0.08 0.52 -0.75 4.56 4.41 1u7uA1 TYR 207 HB2 -0.00 0.16 -0.30 -0.04 3.06 2.88 1u7uA1 TYR 207 HB3 -0.00 0.07 0.02 -0.04 2.98 3.03 1u7uA1 TYR 207 HD2 -0.01 0.01 -0.55 -0.04 7.15 6.57 1u7uA1 TYR 207 HE2 -0.01 -0.00 -0.10 -0.04 6.85 6.70 1u7uA1 ILE 208 H 0.17 0.65 0.28 -0.55 8.25 8.80 1u7uA1 ILE 208 HA 0.10 0.13 1.01 -0.75 4.18 4.66 1u7uA1 ILE 208 HB 0.05 -0.01 0.04 -0.04 1.89 1.93 1u7uA1 ILE 208 HG12 0.06 -0.02 -0.21 -0.04 1.49 1.27 1u7uA1 ILE 208 HG13 0.04 0.03 0.09 -0.04 1.21 1.33 1u7uA1 ILE 208 HG23 0.08 -0.00 0.14 -0.04 0.93 1.11 1u7uA1 ILE 208 HD13 0.08 0.05 0.06 -0.04 0.88 1.03 1u7uA1 SER 209 H 0.09 0.16 0.18 -0.55 8.46 8.35 1u7uA1 SER 209 HA 0.03 0.38 1.02 -0.75 4.49 5.17 1u7uA1 SER 209 HB2 0.10 -0.05 -0.08 -0.04 3.95 3.88 1u7uA1 SER 209 HB3 0.12 0.00 0.06 -0.04 3.93 4.06 1u7uA1 ASP 210 H -0.03 0.26 0.24 -0.55 8.40 8.32 1u7uA1 ASP 210 HA -0.15 0.13 0.75 -0.75 4.63 4.60 1u7uA1 ASP 210 HB2 -0.01 0.07 -0.01 -0.04 2.71 2.71 1u7uA1 ASP 210 HB3 -0.01 -0.05 -0.01 -0.04 2.70 2.59 1u7uA1 HIS 211 H -0.04 0.17 0.11 -0.55 8.41 8.11 1u7uA1 HIS 211 HA 0.01 0.16 0.76 -0.75 4.63 4.81 1u7uA1 HIS 211 HB2 0.01 -0.00 0.23 -0.04 3.26 3.46 1u7uA1 HIS 211 HB3 0.00 0.01 0.10 -0.04 3.20 3.27 1u7uA1 HIS 211 HD2 0.01 0.00 0.04 -0.04 6.97 6.98 1u7uA1 HIS 211 HE1 0.01 0.02 -0.04 -0.04 7.75 7.70 1u7uA1 SER 212 H 0.06 0.45 0.14 -0.55 8.46 8.57 1u7uA1 SER 212 HA 0.02 0.03 0.59 -0.75 4.49 4.38 1u7uA1 SER 212 HB2 0.02 0.11 -0.36 -0.04 3.95 3.68 1u7uA1 SER 212 HB3 -0.00 -0.02 -0.14 -0.04 3.93 3.73 1u7uA1 SER 213 H -0.01 0.14 0.16 -0.55 8.46 8.21 1u7uA1 SER 213 HA -0.04 0.23 0.61 -0.75 4.49 4.54 1u7uA1 SER 213 HB2 -0.07 0.10 0.10 -0.04 3.95 4.04 1u7uA1 SER 213 HB3 -0.03 0.08 0.13 -0.04 3.93 4.07 1u7uA1 GLY 214 H -0.04 0.03 -0.04 -0.55 8.43 7.83 1u7uA1 GLY 214 HA2 -0.02 -0.13 0.26 -0.51 4.01 3.62 1u7uA1 GLY 214 HA3 -0.04 0.30 0.59 -0.51 4.01 4.35 1u7uA1 LYS 215 H -0.05 -0.01 -0.11 -0.55 8.42 7.70 1u7uA1 LYS 215 HA -0.06 0.18 0.27 -0.75 4.32 3.95 1u7uA1 LYS 215 HB2 -0.05 0.05 0.06 -0.04 1.87 1.89 1u7uA1 LYS 215 HB3 -0.01 -0.07 0.11 -0.04 1.79 1.78 1u7uA1 LYS 215 HG2 0.01 -0.06 -0.20 -0.04 1.46 1.17 1u7uA1 LYS 215 HG3 -0.02 0.03 -0.01 -0.04 1.46 1.42 1u7uA1 LYS 215 HD2 -0.00 0.15 0.05 -0.04 1.69 1.84 1u7uA1 LYS 215 HD3 -0.00 -0.07 0.03 -0.04 1.68 1.60 1u7uA1 LYS 215 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1u7uA1 LYS 215 HE3 -0.04 -0.08 0.01 -0.04 2.99 2.84 1u7uA1 MET 216 H -0.01 0.09 -0.06 -0.55 8.47 7.93 1u7uA1 MET 216 HA 0.04 0.05 0.25 -0.75 4.52 4.11 1u7uA1 MET 216 HB2 -0.01 0.00 0.04 -0.04 2.15 2.14 1u7uA1 MET 216 HB3 -0.14 -0.00 -0.01 -0.04 2.03 1.84 1u7uA1 MET 216 HG2 0.17 0.05 -0.12 -0.04 2.63 2.70 1u7uA1 MET 216 HG3 0.12 0.04 -0.21 -0.04 2.56 2.48 1u7uA1 MET 216 HE3 0.11 0.01 -0.20 -0.04 2.10 1.98 1u7uA1 GLY 217 H -0.04 0.03 -0.32 -0.55 8.43 7.55 1u7uA1 GLY 217 HA2 -0.04 0.06 0.26 -0.51 4.01 3.78 1u7uA1 GLY 217 HA3 -0.01 0.08 0.18 -0.51 4.01 3.75 1u7uA1 PHE 218 H 0.41 0.39 -0.21 -0.55 8.34 8.38 1u7uA1 PHE 218 HA -0.03 0.02 0.31 -0.75 4.62 4.17 1u7uA1 PHE 218 HB2 -0.03 0.11 0.17 -0.04 3.15 3.36 1u7uA1 PHE 218 HB3 -0.02 -0.01 -0.02 -0.04 3.06 2.97 1u7uA1 PHE 218 HD2 -0.03 0.09 0.02 -0.04 7.28 7.32 1u7uA1 PHE 218 HE2 -0.03 0.01 -0.27 -0.04 7.38 7.05 1u7uA1 PHE 218 HZ -0.03 0.02 -0.17 -0.04 7.32 7.11 1u7uA1 ALA 219 H 0.13 0.51 -0.12 -0.55 8.40 8.37 1u7uA1 ALA 219 HA 0.06 -0.01 0.33 -0.75 4.34 3.97 1u7uA1 ALA 219 HB3 0.05 0.01 0.01 -0.04 1.41 1.44 1u7uA1 ILE 220 H 0.03 0.56 -0.16 -0.55 8.25 8.13 1u7uA1 ILE 220 HA 0.01 0.04 0.34 -0.75 4.18 3.83 1u7uA1 ILE 220 HB 0.01 0.11 0.05 -0.04 1.89 2.02 1u7uA1 ILE 220 HG12 0.07 -0.01 -0.02 -0.04 1.49 1.49 1u7uA1 ILE 220 HG13 0.07 0.03 -0.00 -0.04 1.21 1.26 1u7uA1 ILE 220 HG23 0.01 -0.01 -0.15 -0.04 0.93 0.74 1u7uA1 ILE 220 HD13 0.18 -0.03 -0.19 -0.04 0.88 0.80 1u7uA1 ALA 221 H -0.06 0.76 -0.03 -0.55 8.40 8.52 1u7uA1 ALA 221 HA -0.08 -0.00 0.30 -0.75 4.34 3.81 1u7uA1 ALA 221 HB3 -0.21 -0.00 -0.02 -0.04 1.41 1.13 1u7uA1 ALA 222 H -0.03 0.69 -0.26 -0.55 8.40 8.26 1u7uA1 ALA 222 HA -0.01 0.03 0.34 -0.75 4.34 3.95 1u7uA1 ALA 222 HB3 0.02 0.02 0.10 -0.04 1.41 1.50 1u7uA1 ALA 223 H 0.00 0.60 0.02 -0.55 8.40 8.47 1u7uA1 ALA 223 HA 0.00 -0.02 0.28 -0.75 4.34 3.85 1u7uA1 ALA 223 HB3 0.00 -0.00 -0.04 -0.04 1.41 1.33 1u7uA1 ALA 224 H -0.02 0.61 -0.38 -0.55 8.40 8.06 1u7uA1 ALA 224 HA -0.03 0.00 0.31 -0.75 4.34 3.87 1u7uA1 ALA 224 HB3 -0.05 -0.00 -0.04 -0.04 1.41 1.28 1u7uA1 ALA 225 H -0.02 0.60 -0.08 -0.55 8.40 8.36 1u7uA1 ALA 225 HA -0.00 0.14 0.39 -0.75 4.34 4.12 1u7uA1 ALA 225 HB3 0.06 0.01 0.06 -0.04 1.41 1.49 1u7uA1 ARG 226 H 0.01 0.64 -0.21 -0.55 8.46 8.35 1u7uA1 ARG 226 HA 0.03 0.03 0.44 -0.75 4.34 4.09 1u7uA1 ARG 226 HB2 0.04 -0.10 0.08 -0.04 1.90 1.88 1u7uA1 ARG 226 HB3 0.02 0.16 0.04 -0.04 1.80 1.98 1u7uA1 ARG 226 HG2 0.00 0.14 -0.13 -0.04 1.67 1.64 1u7uA1 ARG 226 HG3 0.01 -0.06 0.11 -0.04 1.67 1.69 1u7uA1 ARG 226 HD2 0.02 -0.06 -0.02 -0.04 3.22 3.12 1u7uA1 ARG 226 HD3 0.01 -0.02 -0.07 -0.04 3.22 3.09 1u7uA1 ARG 227 H -0.02 0.37 -0.88 -0.55 8.46 7.38 1u7uA1 ARG 227 HA -0.03 0.18 0.90 -0.75 4.34 4.65 1u7uA1 ARG 227 HB2 -0.03 0.12 0.03 -0.04 1.90 1.97 1u7uA1 ARG 227 HB3 -0.03 -0.24 0.06 -0.04 1.80 1.54 1u7uA1 ARG 227 HG2 -0.02 0.14 0.00 -0.04 1.67 1.75 1u7uA1 ARG 227 HG3 -0.02 0.23 -0.23 -0.04 1.67 1.62 1u7uA1 ARG 227 HD2 -0.02 -0.07 -0.07 -0.04 3.22 3.02 1u7uA1 ARG 227 HD3 -0.03 -0.02 -0.14 -0.04 3.22 2.99 1u7uA1 GLY 228 H -0.05 0.50 -0.08 -0.55 8.43 8.26 1u7uA1 GLY 228 HA2 -0.10 0.06 0.33 -0.51 4.01 3.79 1u7uA1 GLY 228 HA3 -0.08 -0.04 0.55 -0.51 4.01 3.92 1u7uA1 ALA 229 H -0.05 0.23 -0.20 -0.55 8.40 7.83 1u7uA1 ALA 229 HA -0.07 0.36 0.38 -0.75 4.34 4.25 1u7uA1 ALA 229 HB3 -0.06 -0.05 -0.11 -0.04 1.41 1.15 1u7uA1 ASN 230 H -0.05 0.66 0.28 -0.55 8.53 8.88 1u7uA1 ASN 230 HA -0.03 0.12 0.73 -0.75 4.76 4.83 1u7uA1 ASN 230 HB2 -0.04 0.06 0.10 -0.04 2.88 2.95 1u7uA1 ASN 230 HB3 -0.03 0.04 0.24 -0.04 2.79 3.00 1u7uA1 ASN 230 HD21 -0.01 -0.05 -0.06 -0.04 7.03 6.87 1u7uA1 ASN 230 HD22 -0.01 0.02 -0.02 -0.04 7.74 7.69 1u7uA1 VAL 231 H -0.02 0.28 0.19 -0.55 8.24 8.14 1u7uA1 VAL 231 HA -0.04 0.41 0.89 -0.75 4.13 4.64 1u7uA1 VAL 231 HB -0.05 -0.10 0.09 -0.04 2.12 2.03 1u7uA1 VAL 231 HG13 -0.08 -0.01 -0.13 -0.04 0.97 0.70 1u7uA1 VAL 231 HG23 -0.04 0.08 -0.15 -0.04 0.95 0.80 1u7uA1 THR 232 H -0.04 0.51 0.36 -0.55 8.28 8.56 1u7uA1 THR 232 HA -0.03 0.29 0.86 -0.75 4.39 4.76 1u7uA1 THR 232 HB -0.01 -0.10 0.17 -0.04 4.32 4.35 1u7uA1 THR 232 HG23 -0.00 -0.02 -0.17 -0.04 1.22 0.99 1u7uA1 LEU 233 H -0.07 0.83 0.18 -0.55 8.37 8.76 1u7uA1 LEU 233 HA -0.12 0.23 0.98 -0.75 4.35 4.69 1u7uA1 LEU 233 HB2 -0.21 -0.01 -0.15 -0.04 1.64 1.23 1u7uA1 LEU 233 HB3 -0.18 -0.01 0.03 -0.04 1.64 1.43 1u7uA1 LEU 233 HG -0.28 -0.04 -0.27 -0.04 1.64 1.02 1u7uA1 LEU 233 HD13 -0.25 0.03 -0.27 -0.04 0.93 0.40 1u7uA1 LEU 233 HD23 -1.05 -0.01 -0.14 -0.04 0.89 -0.35 1u7uA1 VAL 234 H -0.05 0.61 0.24 -0.55 8.24 8.49 1u7uA1 VAL 234 HA -0.00 0.15 0.69 -0.75 4.13 4.22 1u7uA1 VAL 234 HB 0.02 -0.06 0.21 -0.04 2.12 2.25 1u7uA1 VAL 234 HG13 0.04 0.00 -0.09 -0.04 0.97 0.87 1u7uA1 VAL 234 HG23 0.03 0.01 -0.14 -0.04 0.95 0.81 1u7uA1 SER 235 H 0.02 0.72 0.39 -0.55 8.46 9.04 1u7uA1 SER 235 HA 0.04 0.13 1.15 -0.75 4.49 5.06 1u7uA1 SER 235 HB2 0.19 -0.13 -0.11 -0.04 3.95 3.86 1u7uA1 SER 235 HB3 0.08 0.02 -0.14 -0.04 3.93 3.84 1u7uA1 GLY 236 H 0.04 0.38 0.14 -0.55 8.43 8.44 1u7uA1 GLY 236 HA2 0.00 0.30 0.83 -0.51 4.01 4.63 1u7uA1 GLY 236 HA3 0.00 0.21 0.29 -0.51 4.01 4.00 1u7uA1 PRO 237 HA -0.02 -0.01 0.45 -0.51 4.44 4.35 1u7uA1 PRO 237 HB2 -0.05 -0.01 0.21 -0.04 2.28 2.38 1u7uA1 PRO 237 HB3 -0.05 -0.01 0.10 -0.04 2.02 2.01 1u7uA1 PRO 237 HG2 -0.09 -0.04 0.17 -0.04 2.03 2.03 1u7uA1 PRO 237 HG3 -0.05 0.02 0.19 -0.04 2.03 2.14 1u7uA1 PRO 237 HD2 -0.03 0.38 0.35 -0.04 3.68 4.34 1u7uA1 PRO 237 HD3 -0.03 0.22 0.49 -0.04 3.65 4.29 1u7uA1 VAL 238 H -0.02 0.25 0.33 -0.55 8.24 8.25 1u7uA1 VAL 238 HA -0.07 0.13 0.92 -0.75 4.13 4.36 1u7uA1 VAL 238 HB -0.22 -0.00 -0.04 -0.04 2.12 1.81 1u7uA1 VAL 238 HG13 -0.06 -0.01 -0.27 -0.04 0.97 0.59 1u7uA1 VAL 238 HG23 -0.02 0.06 0.02 -0.04 0.95 0.97 1u7uA1 SER 239 H -0.09 0.18 0.08 -0.55 8.46 8.09 1u7uA1 SER 239 HA -0.05 0.14 0.70 -0.75 4.49 4.53 1u7uA1 SER 239 HB2 -0.04 0.01 0.13 -0.04 3.95 4.01 1u7uA1 SER 239 HB3 -0.04 -0.00 0.09 -0.04 3.93 3.93 1u7uA1 LEU 240 H -0.10 0.43 -0.20 -0.55 8.37 7.96 1u7uA1 LEU 240 HA -0.13 0.17 0.75 -0.75 4.35 4.39 1u7uA1 LEU 240 HB2 -0.63 -0.04 -0.19 -0.04 1.64 0.74 1u7uA1 LEU 240 HB3 -0.60 0.13 -0.10 -0.04 1.64 1.04 1u7uA1 LEU 240 HG -0.32 -0.08 -0.45 -0.04 1.64 0.74 1u7uA1 LEU 240 HD13 -0.78 -0.03 -0.19 -0.04 0.93 -0.12 1u7uA1 LEU 240 HD23 -0.18 0.05 0.12 -0.04 0.89 0.84 1u7uA1 PRO 241 HA 0.04 0.05 0.49 -0.51 4.44 4.50 1u7uA1 PRO 241 HB2 0.05 0.03 -0.12 -0.04 2.28 2.21 1u7uA1 PRO 241 HB3 0.01 0.03 0.00 -0.04 2.02 2.03 1u7uA1 PRO 241 HG2 -0.00 0.02 0.03 -0.04 2.03 2.04 1u7uA1 PRO 241 HG3 -0.01 0.04 0.00 -0.04 2.03 2.02 1u7uA1 PRO 241 HD2 -0.03 0.09 0.16 -0.04 3.68 3.85 1u7uA1 PRO 241 HD3 -0.08 0.16 0.23 -0.04 3.65 3.91 1u7uA1 THR 242 H 0.06 0.10 0.12 -0.55 8.28 8.02 1u7uA1 THR 242 HA 0.13 0.07 0.45 -0.75 4.39 4.29 1u7uA1 THR 242 HB -0.01 -0.05 0.17 -0.04 4.32 4.39 1u7uA1 THR 242 HG23 -0.05 0.04 -0.05 -0.04 1.22 1.12 1u7uA1 PRO 243 HA 0.00 0.03 0.30 -0.51 4.44 4.27 1u7uA1 PRO 243 HB2 -0.06 0.03 -0.11 -0.04 2.28 2.10 1u7uA1 PRO 243 HB3 -0.00 0.01 0.07 -0.04 2.02 2.05 1u7uA1 PRO 243 HG2 -0.10 0.01 0.02 -0.04 2.03 1.92 1u7uA1 PRO 243 HG3 0.12 0.02 0.03 -0.04 2.03 2.16 1u7uA1 PRO 243 HD2 -0.25 0.03 0.09 -0.04 3.68 3.52 1u7uA1 PRO 243 HD3 0.08 0.27 0.28 -0.04 3.65 4.23 1u7uA1 PRO 244 HA -0.27 0.06 0.63 -0.51 4.44 4.36 1u7uA1 PRO 244 HB2 -0.51 0.05 -0.01 -0.04 2.28 1.78 1u7uA1 PRO 244 HB3 -0.30 0.00 0.11 -0.04 2.02 1.79 1u7uA1 PRO 244 HG2 -0.01 0.05 0.09 -0.04 2.03 2.12 1u7uA1 PRO 244 HG3 -0.06 0.01 0.07 -0.04 2.03 2.00 1u7uA1 PRO 244 HD2 -0.02 0.04 0.19 -0.04 3.68 3.86 1u7uA1 PRO 244 HD3 -0.06 0.12 0.11 -0.04 3.65 3.78 1u7uA1 PHE 245 H -0.38 0.12 0.16 -0.55 8.34 7.69 1u7uA1 PHE 245 HA -0.03 -0.02 0.29 -0.75 4.62 4.11 1u7uA1 PHE 245 HB2 -0.03 0.25 0.03 -0.04 3.15 3.36 1u7uA1 PHE 245 HB3 -0.03 0.03 0.17 -0.04 3.06 3.19 1u7uA1 PHE 245 HD2 -0.02 0.06 -0.10 -0.04 7.28 7.18 1u7uA1 PHE 245 HE2 -0.01 -0.02 -0.03 -0.04 7.38 7.28 1u7uA1 PHE 245 HZ -0.01 -0.03 -0.02 -0.04 7.32 7.22 1u7uA1 VAL 246 H -0.03 0.30 -0.57 -0.55 8.24 7.39 1u7uA1 VAL 246 HA -0.01 0.15 0.74 -0.75 4.13 4.26 1u7uA1 VAL 246 HB -0.09 0.05 -0.11 -0.04 2.12 1.93 1u7uA1 VAL 246 HG13 -0.13 -0.04 -0.41 -0.04 0.97 0.35 1u7uA1 VAL 246 HG23 -0.06 0.02 -0.28 -0.04 0.95 0.58 1u7uA1 LYS 247 H -0.02 0.56 0.20 -0.55 8.42 8.60 1u7uA1 LYS 247 HA -0.02 0.06 0.74 -0.75 4.32 4.35 1u7uA1 LYS 247 HB2 -0.00 -0.01 0.06 -0.04 1.87 1.87 1u7uA1 LYS 247 HB3 -0.01 0.22 0.26 -0.04 1.79 2.21 1u7uA1 LYS 247 HG2 -0.01 -0.10 -0.29 -0.04 1.46 1.02 1u7uA1 LYS 247 HG3 -0.01 0.04 -0.11 -0.04 1.46 1.34 1u7uA1 LYS 247 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.60 1u7uA1 LYS 247 HD3 -0.00 0.03 -0.03 -0.04 1.68 1.64 1u7uA1 LYS 247 HE2 -0.00 0.02 -0.11 -0.04 2.99 2.86 1u7uA1 LYS 247 HE3 -0.00 -0.02 -0.06 -0.04 2.99 2.87 1u7uA1 ARG 248 H -0.03 0.17 0.17 -0.55 8.46 8.22 1u7uA1 ARG 248 HA -0.05 0.24 0.84 -0.75 4.34 4.61 1u7uA1 ARG 248 HB2 -0.04 0.02 -0.01 -0.04 1.90 1.82 1u7uA1 ARG 248 HB3 -0.01 -0.04 0.10 -0.04 1.80 1.81 1u7uA1 ARG 248 HG2 0.02 -0.08 -0.27 -0.04 1.67 1.30 1u7uA1 ARG 248 HG3 -0.00 0.12 -0.00 -0.04 1.67 1.75 1u7uA1 ARG 248 HD2 0.06 -0.01 -0.08 -0.04 3.22 3.15 1u7uA1 ARG 248 HD3 0.05 -0.03 -0.03 -0.04 3.22 3.16 1u7uA1 VAL 249 H -0.02 0.72 0.30 -0.55 8.24 8.70 1u7uA1 VAL 249 HA -0.00 0.12 0.79 -0.75 4.13 4.29 1u7uA1 VAL 249 HB 0.00 -0.06 0.04 -0.04 2.12 2.07 1u7uA1 VAL 249 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.78 1u7uA1 VAL 249 HG23 -0.00 0.02 -0.20 -0.04 0.95 0.73 1u7uA1 ASP 250 H 0.01 0.15 0.10 -0.55 8.40 8.11 1u7uA1 ASP 250 HA 0.02 0.30 1.00 -0.75 4.63 5.20 1u7uA1 ASP 250 HB2 0.01 -0.04 0.10 -0.04 2.71 2.73 1u7uA1 ASP 250 HB3 0.01 -0.01 -0.05 -0.04 2.70 2.60 1u7uA1 VAL 251 H 0.01 0.73 0.41 -0.55 8.24 8.84 1u7uA1 VAL 251 HA -0.00 0.10 0.80 -0.75 4.13 4.28 1u7uA1 VAL 251 HB 0.00 -0.18 -0.10 -0.04 2.12 1.80 1u7uA1 VAL 251 HG13 0.01 0.00 -0.45 -0.04 0.97 0.49 1u7uA1 VAL 251 HG23 0.01 0.05 -0.30 -0.04 0.95 0.68 1u7uA1 MET 252 H -0.01 -0.02 0.19 -0.55 8.47 8.08 1u7uA1 MET 252 HA -0.03 0.26 1.04 -0.75 4.52 5.03 1u7uA1 MET 252 HB2 -0.03 -0.13 0.25 -0.04 2.15 2.20 1u7uA1 MET 252 HB3 -0.05 0.10 0.11 -0.04 2.03 2.15 1u7uA1 MET 252 HG2 -0.02 -0.03 -0.12 -0.04 2.63 2.41 1u7uA1 MET 252 HG3 -0.03 0.03 0.03 -0.04 2.56 2.54 1u7uA1 MET 252 HE3 -0.10 -0.01 0.10 -0.04 2.10 2.05 1u7uA1 THR 253 H -0.01 0.02 0.25 -0.55 8.28 7.98 1u7uA1 THR 253 HA -0.02 0.25 0.87 -0.75 4.39 4.74 1u7uA1 THR 253 HB -0.00 -0.06 0.12 -0.04 4.32 4.34 1u7uA1 THR 253 HG23 -0.02 0.08 0.09 -0.04 1.22 1.33 1u7uA1 ALA 254 H -0.00 0.24 0.14 -0.55 8.40 8.23 1u7uA1 ALA 254 HA 0.01 0.10 0.33 -0.75 4.34 4.02 1u7uA1 ALA 254 HB3 -0.00 0.04 0.10 -0.04 1.41 1.51 1u7uA1 LEU 255 H -0.00 0.10 -0.15 -0.55 8.37 7.78 1u7uA1 LEU 255 HA -0.00 0.12 0.34 -0.75 4.35 4.06 1u7uA1 LEU 255 HB2 0.00 -0.06 0.07 -0.04 1.64 1.62 1u7uA1 LEU 255 HB3 0.00 0.07 -0.04 -0.04 1.64 1.64 1u7uA1 LEU 255 HG -0.00 -0.05 0.03 -0.04 1.64 1.58 1u7uA1 LEU 255 HD13 0.00 0.02 -0.01 -0.04 0.93 0.91 1u7uA1 LEU 255 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.86 1u7uA1 GLU 256 H 0.00 0.03 -0.24 -0.55 8.60 7.84 1u7uA1 GLU 256 HA 0.00 0.09 0.46 -0.75 4.29 4.09 1u7uA1 GLU 256 HB2 -0.00 -0.01 0.23 -0.04 2.09 2.26 1u7uA1 GLU 256 HB3 0.00 0.10 0.10 -0.04 1.99 2.14 1u7uA1 GLU 256 HG2 -0.00 0.10 0.07 -0.04 2.34 2.47 1u7uA1 GLU 256 HG3 -0.00 -0.07 0.10 -0.04 2.34 2.33 1u7uA1 MET 257 H 0.01 0.76 -0.09 -0.55 8.47 8.60 1u7uA1 MET 257 HA 0.02 0.02 0.22 -0.75 4.52 4.04 1u7uA1 MET 257 HB2 0.02 -0.00 -0.15 -0.04 2.15 1.97 1u7uA1 MET 257 HB3 0.02 0.08 0.01 -0.04 2.03 2.09 1u7uA1 MET 257 HG2 0.06 -0.02 -0.16 -0.04 2.63 2.47 1u7uA1 MET 257 HG3 0.05 -0.00 0.02 -0.04 2.56 2.58 1u7uA1 MET 257 HE3 0.02 0.03 -0.23 -0.04 2.10 1.88 1u7uA1 GLU 258 H 0.01 0.30 -0.86 -0.55 8.60 7.51 1u7uA1 GLU 258 HA 0.02 0.10 0.82 -0.75 4.29 4.48 1u7uA1 GLU 258 HB2 0.01 -0.06 -0.04 -0.04 2.09 1.95 1u7uA1 GLU 258 HB3 0.00 0.11 0.13 -0.04 1.99 2.19 1u7uA1 GLU 258 HG2 -0.01 0.04 -0.45 -0.04 2.34 1.88 1u7uA1 GLU 258 HG3 -0.01 -0.03 -0.03 -0.04 2.34 2.23 1u7uA1 ALA 259 H 0.01 0.52 0.19 -0.55 8.40 8.57 1u7uA1 ALA 259 HA -0.00 0.08 0.53 -0.75 4.34 4.20 1u7uA1 ALA 259 HB3 0.00 0.00 0.11 -0.04 1.41 1.48 1u7uA1 ALA 260 H 0.02 0.36 -0.27 -0.55 8.40 7.96 1u7uA1 ALA 260 HA 0.01 0.10 0.43 -0.75 4.34 4.13 1u7uA1 ALA 260 HB3 0.02 0.01 -0.04 -0.04 1.41 1.35 1u7uA1 VAL 261 H 0.05 0.28 -0.21 -0.55 8.24 7.81 1u7uA1 VAL 261 HA 0.09 0.03 0.28 -0.75 4.13 3.79 1u7uA1 VAL 261 HB 0.05 0.05 0.16 -0.04 2.12 2.33 1u7uA1 VAL 261 HG13 -0.00 -0.00 -0.15 -0.04 0.97 0.77 1u7uA1 VAL 261 HG23 0.22 0.01 0.05 -0.04 0.95 1.18 1u7uA1 ASN 262 H 0.01 0.49 -0.39 -0.55 8.53 8.09 1u7uA1 ASN 262 HA -0.02 0.00 0.33 -0.75 4.76 4.32 1u7uA1 ASN 262 HB2 -0.01 0.05 0.10 -0.04 2.88 2.98 1u7uA1 ASN 262 HB3 -0.01 -0.02 -0.02 -0.04 2.79 2.69 1u7uA1 ASN 262 HD21 -0.02 -0.06 -0.05 -0.04 7.03 6.86 1u7uA1 ASN 262 HD22 -0.01 -0.04 -0.04 -0.04 7.74 7.61 1u7uA1 ALA 263 H 0.01 0.26 -0.52 -0.55 8.40 7.60 1u7uA1 ALA 263 HA -0.01 -0.04 0.34 -0.75 4.34 3.88 1u7uA1 ALA 263 HB3 0.00 0.04 0.13 -0.04 1.41 1.55 1u7uA1 SER 264 H 0.02 0.31 -0.31 -0.55 8.46 7.93 1u7uA1 SER 264 HA -0.01 0.20 0.80 -0.75 4.49 4.73 1u7uA1 SER 264 HB2 0.00 -0.02 0.10 -0.04 3.95 3.99 1u7uA1 SER 264 HB3 0.00 -0.01 -0.25 -0.04 3.93 3.64 1u7uA1 VAL 265 H 0.01 0.43 0.09 -0.55 8.24 8.22 1u7uA1 VAL 265 HA 0.07 0.00 0.43 -0.75 4.13 3.87 1u7uA1 VAL 265 HB -0.00 0.12 0.03 -0.04 2.12 2.22 1u7uA1 VAL 265 HG13 -0.04 0.03 -0.07 -0.04 0.97 0.84 1u7uA1 VAL 265 HG23 -0.05 -0.01 0.01 -0.04 0.95 0.87 1u7uA1 GLN 266 H -0.03 0.11 -0.25 -0.55 8.47 7.76 1u7uA1 GLN 266 HA 0.04 0.40 0.49 -0.75 4.36 4.54 1u7uA1 GLN 266 HB2 -0.13 -0.03 0.03 -0.04 2.15 1.98 1u7uA1 GLN 266 HB3 -0.36 -0.04 0.09 -0.04 2.02 1.67 1u7uA1 GLN 266 HG2 0.10 0.15 0.02 -0.04 2.40 2.63 1u7uA1 GLN 266 HG3 -0.00 -0.06 -0.03 -0.04 2.39 2.26 1u7uA1 GLN 266 HE21 0.03 -0.07 -0.03 -0.04 6.97 6.86 1u7uA1 GLN 266 HE22 0.07 -0.00 -0.08 -0.04 7.69 7.64 1u7uA1 GLN 267 H 0.01 0.35 -0.62 -0.55 8.47 7.66 1u7uA1 GLN 267 HA 0.02 0.16 0.85 -0.75 4.36 4.63 1u7uA1 GLN 267 HB2 0.00 0.12 0.05 -0.04 2.15 2.28 1u7uA1 GLN 267 HB3 0.01 -0.05 0.07 -0.04 2.02 2.01 1u7uA1 GLN 267 HG2 -0.02 -0.05 -0.01 -0.04 2.40 2.29 1u7uA1 GLN 267 HG3 -0.02 0.00 -0.01 -0.04 2.39 2.32 1u7uA1 GLN 267 HE21 -0.21 -0.04 -0.22 -0.04 6.97 6.46 1u7uA1 GLN 267 HE22 -0.16 0.13 -0.30 -0.04 7.69 7.33 1u7uA1 GLN 268 H 0.06 0.31 -0.06 -0.55 8.47 8.22 1u7uA1 GLN 268 HA 0.05 0.00 0.57 -0.75 4.36 4.23 1u7uA1 GLN 268 HB2 0.12 0.13 0.07 -0.04 2.15 2.43 1u7uA1 GLN 268 HB3 0.10 0.02 0.06 -0.04 2.02 2.16 1u7uA1 GLN 268 HG2 0.07 0.14 0.09 -0.04 2.40 2.66 1u7uA1 GLN 268 HG3 0.13 -0.12 0.00 -0.04 2.39 2.36 1u7uA1 GLN 268 HE21 0.02 -0.02 -0.16 -0.04 6.97 6.76 1u7uA1 GLN 268 HE22 0.03 0.23 -0.09 -0.04 7.69 7.82 1u7uA1 ASN 269 H 0.03 0.71 0.48 -0.55 8.53 9.21 1u7uA1 ASN 269 HA 0.13 0.17 0.71 -0.75 4.76 5.02 1u7uA1 ASN 269 HB2 -0.07 -0.00 0.14 -0.04 2.88 2.90 1u7uA1 ASN 269 HB3 0.02 -0.02 0.08 -0.04 2.79 2.82 1u7uA1 ASN 269 HD21 0.09 0.05 0.05 -0.04 7.03 7.18 1u7uA1 ASN 269 HD22 0.15 0.00 0.05 -0.04 7.74 7.90 1u7uA1 ILE 270 H 0.03 0.34 0.33 -0.55 8.25 8.40 1u7uA1 ILE 270 HA 0.19 0.29 0.89 -0.75 4.18 4.80 1u7uA1 ILE 270 HB -0.06 -0.10 0.01 -0.04 1.89 1.71 1u7uA1 ILE 270 HG12 -0.21 0.09 -0.10 -0.04 1.49 1.23 1u7uA1 ILE 270 HG13 -0.37 -0.10 -0.55 -0.04 1.21 0.15 1u7uA1 ILE 270 HG23 0.12 0.01 -0.17 -0.04 0.93 0.84 1u7uA1 ILE 270 HD13 -0.48 -0.02 -0.15 -0.04 0.88 0.19 1u7uA1 PHE 271 H 0.24 0.67 0.26 -0.55 8.34 8.96 1u7uA1 PHE 271 HA 0.04 0.30 0.99 -0.75 4.62 5.19 1u7uA1 PHE 271 HB2 0.04 0.08 -0.07 -0.04 3.15 3.16 1u7uA1 PHE 271 HB3 0.04 0.02 0.07 -0.04 3.06 3.15 1u7uA1 PHE 271 HD2 0.03 0.02 -0.10 -0.04 7.28 7.20 1u7uA1 PHE 271 HE2 0.03 -0.08 -0.07 -0.04 7.38 7.23 1u7uA1 PHE 271 HZ 0.02 -0.10 -0.10 -0.04 7.32 7.11 1u7uA1 ILE 272 H -0.51 0.63 0.30 -0.55 8.25 8.12 1u7uA1 ILE 272 HA 0.03 0.24 1.02 -0.75 4.18 4.72 1u7uA1 ILE 272 HB -0.09 -0.04 0.14 -0.04 1.89 1.86 1u7uA1 ILE 272 HG12 0.07 0.03 -0.14 -0.04 1.49 1.40 1u7uA1 ILE 272 HG13 0.01 -0.02 -0.53 -0.04 1.21 0.63 1u7uA1 ILE 272 HG23 0.21 -0.03 -0.22 -0.04 0.93 0.85 1u7uA1 ILE 272 HD13 0.01 -0.01 -0.18 -0.04 0.88 0.66 1u7uA1 GLY 273 H 0.11 0.71 0.22 -0.55 8.43 8.93 1u7uA1 GLY 273 HA2 -0.20 -0.06 0.78 -0.51 4.01 4.03 1u7uA1 GLY 273 HA3 0.24 -0.00 0.42 -0.51 4.01 4.16 1u7uA1 CYS 274 H -0.12 0.35 0.34 -0.55 8.50 8.52 1u7uA1 CYS 274 HA -0.52 0.18 0.86 -0.75 4.58 4.33 1u7uA1 CYS 274 HB2 -0.21 0.41 0.20 -0.04 2.97 3.34 1u7uA1 CYS 274 HB3 -0.34 -0.25 0.04 -0.04 2.97 2.38 1u7uA1 ALA 275 H -0.04 -0.03 -0.13 -0.55 8.40 7.66 1u7uA1 ALA 275 HA -0.03 0.06 0.14 -0.75 4.34 3.75 1u7uA1 ALA 275 HB3 0.02 -0.00 -0.17 -0.04 1.41 1.21 1u7uA1 ALA 276 H -0.01 0.51 -0.14 -0.55 8.40 8.22 1u7uA1 ALA 276 HA 0.02 0.16 0.63 -0.75 4.34 4.38 1u7uA1 ALA 276 HB3 0.00 -0.02 -0.06 -0.04 1.41 1.29 1u7uA1 VAL 277 H 0.03 0.25 -0.14 -0.55 8.24 7.83 1u7uA1 VAL 277 HA 0.01 -0.01 0.55 -0.75 4.13 3.93 1u7uA1 VAL 277 HB 0.02 0.02 -0.02 -0.04 2.12 2.09 1u7uA1 VAL 277 HG13 0.00 0.10 -0.03 -0.04 0.97 1.00 1u7uA1 VAL 277 HG23 0.03 -0.01 -0.11 -0.04 0.95 0.82 1u7uA1 ALA 278 H 0.01 0.04 0.15 -0.55 8.40 8.04 1u7uA1 ALA 278 HA 0.02 0.09 0.57 -0.75 4.34 4.27 1u7uA1 ALA 278 HB3 0.03 0.03 0.06 -0.04 1.41 1.48 1u7uA1 ASP 279 H 0.04 0.14 0.16 -0.55 8.40 8.18 1u7uA1 ASP 279 HA -0.09 0.12 0.39 -0.75 4.63 4.29 1u7uA1 ASP 279 HB2 0.07 0.00 0.18 -0.04 2.71 2.91 1u7uA1 ASP 279 HB3 0.17 0.00 0.03 -0.04 2.70 2.86 1u7uA1 TYR 280 H 0.13 0.15 0.01 -0.55 8.29 8.03 1u7uA1 TYR 280 HA 0.01 0.16 0.92 -0.75 4.56 4.89 1u7uA1 TYR 280 HB2 0.01 -0.04 -0.00 -0.04 3.06 2.98 1u7uA1 TYR 280 HB3 0.01 0.09 -0.11 -0.04 2.98 2.93 1u7uA1 TYR 280 HD2 0.01 -0.08 -0.41 -0.04 7.15 6.63 1u7uA1 TYR 280 HE2 0.01 -0.01 -0.06 -0.04 6.85 6.75 1u7uA1 ARG 281 H 0.12 0.66 0.21 -0.55 8.46 8.89 1u7uA1 ARG 281 HA 0.07 0.19 0.86 -0.75 4.34 4.70 1u7uA1 ARG 281 HB2 0.03 0.00 0.19 -0.04 1.90 2.09 1u7uA1 ARG 281 HB3 0.03 -0.03 -0.02 -0.04 1.80 1.73 1u7uA1 ARG 281 HG2 0.05 0.09 -0.07 -0.04 1.67 1.69 1u7uA1 ARG 281 HG3 0.04 -0.03 -0.15 -0.04 1.67 1.50 1u7uA1 ARG 281 HD2 0.02 0.04 -0.11 -0.04 3.22 3.13 1u7uA1 ARG 281 HD3 0.02 -0.03 0.00 -0.04 3.22 3.17 1u7uA1 ALA 282 H 0.04 0.29 0.12 -0.55 8.40 8.31 1u7uA1 ALA 282 HA 0.05 0.10 0.82 -0.75 4.34 4.55 1u7uA1 ALA 282 HB3 0.04 0.06 -0.00 -0.04 1.41 1.46 1u7uA1 ALA 283 H 0.03 0.24 0.10 -0.55 8.40 8.23 1u7uA1 ALA 283 HA 0.02 0.15 0.48 -0.75 4.34 4.24 1u7uA1 ALA 283 HB3 0.02 0.02 0.04 -0.04 1.41 1.45 1u7uA1 LEU 300 HA -0.00 -0.07 0.22 -0.75 4.35 3.74 1u7uA1 LEU 300 HB2 -0.00 -0.02 0.06 -0.04 1.64 1.64 1u7uA1 LEU 300 HB3 -0.01 -0.02 -0.02 -0.04 1.64 1.56 1u7uA1 LEU 300 HG -0.00 0.04 -0.07 -0.04 1.64 1.56 1u7uA1 LEU 300 HD13 -0.00 -0.02 0.10 -0.04 0.93 0.97 1u7uA1 LEU 300 HD23 -0.00 -0.00 -0.02 -0.04 0.89 0.82 1u7uA1 THR 301 H -0.00 0.19 0.21 -0.55 8.28 8.13 1u7uA1 THR 301 HA -0.01 0.20 0.89 -0.75 4.39 4.72 1u7uA1 THR 301 HB -0.01 0.06 -0.17 -0.04 4.32 4.16 1u7uA1 THR 301 HG23 -0.00 -0.02 -0.13 -0.04 1.22 1.02 1u7uA1 ILE 302 H -0.01 0.26 0.14 -0.55 8.25 8.09 1u7uA1 ILE 302 HA -0.00 0.13 1.17 -0.75 4.18 4.73 1u7uA1 ILE 302 HB 0.00 0.03 -0.18 -0.04 1.89 1.70 1u7uA1 ILE 302 HG12 -0.01 -0.05 -0.17 -0.04 1.49 1.22 1u7uA1 ILE 302 HG13 -0.01 -0.01 0.06 -0.04 1.21 1.21 1u7uA1 ILE 302 HG23 0.00 0.02 -0.90 -0.04 0.93 0.00 1u7uA1 ILE 302 HD13 -0.01 0.01 -0.14 -0.04 0.88 0.70 1u7uA1 LYS 303 H 0.00 0.16 0.19 -0.55 8.42 8.22 1u7uA1 LYS 303 HA -0.01 0.12 0.74 -0.75 4.32 4.43 1u7uA1 LYS 303 HB2 0.01 -0.04 0.16 -0.04 1.87 1.96 1u7uA1 LYS 303 HB3 0.01 0.05 0.01 -0.04 1.79 1.81 1u7uA1 LYS 303 HG2 -0.00 0.05 -0.02 -0.04 1.46 1.44 1u7uA1 LYS 303 HG3 0.00 -0.03 -0.02 -0.04 1.46 1.37 1u7uA1 LYS 303 HD2 0.01 -0.01 0.02 -0.04 1.69 1.66 1u7uA1 LYS 303 HD3 0.01 0.01 -0.00 -0.04 1.68 1.66 1u7uA1 LYS 303 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1u7uA1 LYS 303 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 1u7uA1 MET 304 H -0.01 0.21 0.23 -0.55 8.47 8.36 1u7uA1 MET 304 HA 0.05 0.08 1.00 -0.75 4.52 4.90 1u7uA1 MET 304 HB2 -0.06 -0.05 0.07 -0.04 2.15 2.07 1u7uA1 MET 304 HB3 0.11 0.05 -0.00 -0.04 2.03 2.15 1u7uA1 MET 304 HG2 0.04 0.13 0.01 -0.04 2.63 2.77 1u7uA1 MET 304 HG3 -0.01 -0.03 -0.30 -0.04 2.56 2.19 1u7uA1 MET 304 HE3 0.09 -0.03 -0.17 -0.04 2.10 1.94 1u7uA1 VAL 305 H 0.12 0.15 -0.03 -0.55 8.24 7.93 1u7uA1 VAL 305 HA 0.17 0.23 0.97 -0.75 4.13 4.75 1u7uA1 VAL 305 HB 0.05 0.11 -0.04 -0.04 2.12 2.20 1u7uA1 VAL 305 HG13 0.05 0.00 -0.18 -0.04 0.97 0.80 1u7uA1 VAL 305 HG23 0.05 -0.03 -0.15 -0.04 0.95 0.78 1u7uA1 LYS 306 H 0.09 0.14 0.13 -0.55 8.42 8.22 1u7uA1 LYS 306 HA -0.67 0.09 0.66 -0.75 4.32 3.64 1u7uA1 LYS 306 HB2 -0.27 -0.06 0.12 -0.04 1.87 1.61 1u7uA1 LYS 306 HB3 -0.12 -0.05 0.13 -0.04 1.79 1.71 1u7uA1 LYS 306 HG2 -0.22 0.22 -0.15 -0.04 1.46 1.27 1u7uA1 LYS 306 HG3 -0.62 0.15 0.10 -0.04 1.46 1.05 1u7uA1 LYS 306 HD2 -0.14 -0.01 -0.01 -0.04 1.69 1.48 1u7uA1 LYS 306 HD3 -0.17 -0.06 -0.00 -0.04 1.68 1.41 1u7uA1 LYS 306 HE2 -0.04 -0.05 0.00 -0.04 2.99 2.86 1u7uA1 LYS 306 HE3 -0.06 0.01 -0.04 -0.04 2.99 2.86 1u7uA1 ASN 307 H -0.23 0.58 0.31 -0.55 8.53 8.64 1u7uA1 ASN 307 HA -0.05 -0.06 0.39 -0.75 4.76 4.29 1u7uA1 ASN 307 HB2 -0.08 0.24 -0.00 -0.04 2.88 2.99 1u7uA1 ASN 307 HB3 -0.04 -0.01 -0.02 -0.04 2.79 2.68 1u7uA1 ASN 307 HD21 0.01 -0.13 -0.16 -0.04 7.03 6.71 1u7uA1 ASN 307 HD22 -0.01 0.51 -0.12 -0.04 7.74 8.08 1u7uA1 PRO 308 HA -0.04 0.10 0.36 -0.51 4.44 4.36 1u7uA1 PRO 308 HB2 -0.02 0.04 -0.11 -0.04 2.28 2.15 1u7uA1 PRO 308 HB3 -0.02 0.06 0.03 -0.04 2.02 2.05 1u7uA1 PRO 308 HG2 -0.01 -0.03 -0.12 -0.04 2.03 1.83 1u7uA1 PRO 308 HG3 -0.01 0.03 -0.10 -0.04 2.03 1.91 1u7uA1 PRO 308 HD2 -0.02 -0.03 0.09 -0.04 3.68 3.69 1u7uA1 PRO 308 HD3 -0.02 0.12 0.12 -0.04 3.65 3.83 1u7uA1 ASP 309 H -0.03 0.21 0.06 -0.55 8.40 8.10 1u7uA1 ASP 309 HA -0.00 0.14 0.70 -0.75 4.63 4.71 1u7uA1 ASP 309 HB2 -0.02 0.11 0.06 -0.04 2.71 2.82 1u7uA1 ASP 309 HB3 -0.01 0.02 0.18 -0.04 2.70 2.84 1u7uA1 ILE 310 H 0.02 0.26 -0.07 -0.55 8.25 7.91 1u7uA1 ILE 310 HA -0.03 0.13 0.31 -0.75 4.18 3.84 1u7uA1 ILE 310 HB 0.08 -0.05 0.06 -0.04 1.89 1.95 1u7uA1 ILE 310 HG12 0.01 0.03 -0.13 -0.04 1.49 1.35 1u7uA1 ILE 310 HG13 0.01 0.02 -0.20 -0.04 1.21 1.01 1u7uA1 ILE 310 HG23 0.04 0.04 -0.13 -0.04 0.93 0.84 1u7uA1 ILE 310 HD13 0.04 0.03 -0.16 -0.04 0.88 0.74 1u7uA1 VAL 311 H 0.10 0.11 -0.01 -0.55 8.24 7.89 1u7uA1 VAL 311 HA -0.09 0.11 0.37 -0.75 4.13 3.77 1u7uA1 VAL 311 HB 0.40 -0.05 0.13 -0.04 2.12 2.56 1u7uA1 VAL 311 HG13 0.13 -0.00 0.01 -0.04 0.97 1.07 1u7uA1 VAL 311 HG23 0.17 0.05 -0.15 -0.04 0.95 0.98 1u7uA1 ALA 312 H 0.01 -0.02 -0.44 -0.55 8.40 7.40 1u7uA1 ALA 312 HA -0.01 0.23 0.38 -0.75 4.34 4.19 1u7uA1 ALA 312 HB3 -0.00 0.02 0.02 -0.04 1.41 1.40 1u7uA1 GLY 313 H -0.05 0.37 -0.16 -0.55 8.43 8.05 1u7uA1 GLY 313 HA2 -0.04 0.04 0.41 -0.51 4.01 3.91 1u7uA1 GLY 313 HA3 -0.06 -0.02 0.28 -0.51 4.01 3.71 1u7uA1 VAL 314 H -0.17 0.38 -0.17 -0.55 8.24 7.73 1u7uA1 VAL 314 HA -0.16 0.04 0.45 -0.75 4.13 3.71 1u7uA1 VAL 314 HB -0.49 0.04 0.11 -0.04 2.12 1.74 1u7uA1 VAL 314 HG13 -0.34 0.01 -0.17 -0.04 0.97 0.43 1u7uA1 VAL 314 HG23 -0.71 -0.01 -0.04 -0.04 0.95 0.15 1u7uA1 ALA 315 H -0.08 0.38 -0.19 -0.55 8.40 7.95 1u7uA1 ALA 315 HA -0.04 0.09 0.60 -0.75 4.34 4.23 1u7uA1 ALA 315 HB3 -0.03 0.09 0.14 -0.04 1.41 1.57 1u7uA1 ALA 316 H -0.05 0.15 -0.60 -0.55 8.40 7.36 1u7uA1 ALA 316 HA -0.02 0.13 0.53 -0.75 4.34 4.22 1u7uA1 ALA 316 HB3 -0.02 -0.03 0.08 -0.04 1.41 1.40 1u7uA1 LEU 317 H -0.03 0.26 -0.52 -0.55 8.37 7.53 1u7uA1 LEU 317 HA -0.01 -0.10 0.37 -0.75 4.35 3.85 1u7uA1 LEU 317 HB2 -0.01 0.18 0.05 -0.04 1.64 1.81 1u7uA1 LEU 317 HB3 0.01 0.02 -0.14 -0.04 1.64 1.49 1u7uA1 LEU 317 HG -0.05 0.05 0.13 -0.04 1.64 1.72 1u7uA1 LEU 317 HD13 -0.02 0.02 -0.05 -0.04 0.93 0.84 1u7uA1 LEU 317 HD23 -0.01 -0.04 0.01 -0.04 0.89 0.82 1u7uA1 LYS 318 H 0.01 -0.01 0.21 -0.55 8.42 8.06 1u7uA1 LYS 318 HA -0.01 0.25 0.85 -0.75 4.32 4.66 1u7uA1 LYS 318 HB2 0.00 -0.08 0.13 -0.04 1.87 1.88 1u7uA1 LYS 318 HB3 -0.00 -0.04 0.04 -0.04 1.79 1.75 1u7uA1 LYS 318 HG2 -0.00 0.03 0.04 -0.04 1.46 1.48 1u7uA1 LYS 318 HG3 -0.00 -0.08 0.03 -0.04 1.46 1.36 1u7uA1 LYS 318 HD2 -0.01 0.27 -0.35 -0.04 1.69 1.56 1u7uA1 LYS 318 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.57 1u7uA1 LYS 318 HE2 -0.01 -0.09 0.03 -0.04 2.99 2.88 1u7uA1 LYS 318 HE3 -0.01 -0.04 0.11 -0.04 2.99 3.01 1u7uA1 ASP 319 H 0.03 0.11 0.15 -0.55 8.40 8.14 1u7uA1 ASP 319 HA -0.07 0.23 0.96 -0.75 4.63 4.99 1u7uA1 ASP 319 HB2 0.13 0.01 0.00 -0.04 2.71 2.80 1u7uA1 ASP 319 HB3 -0.17 0.01 0.09 -0.04 2.70 2.59 1u7uA1 HIS 320 H -0.23 0.14 0.11 -0.55 8.41 7.88 1u7uA1 HIS 320 HA 0.02 0.06 0.30 -0.75 4.63 4.26 1u7uA1 HIS 320 HB2 0.01 0.11 -0.10 -0.04 3.26 3.24 1u7uA1 HIS 320 HB3 0.02 0.21 0.31 -0.04 3.20 3.69 1u7uA1 HIS 320 HD2 0.02 0.14 0.09 -0.04 6.97 7.17 1u7uA1 HIS 320 HE1 0.01 -0.05 -0.02 -0.04 7.75 7.64 1u7uA1 ARG 321 H 0.03 -0.02 -0.50 -0.55 8.46 7.42 1u7uA1 ARG 321 HA 0.04 0.10 0.43 -0.75 4.34 4.15 1u7uA1 ARG 321 HB2 0.01 0.01 -0.20 -0.04 1.90 1.68 1u7uA1 ARG 321 HB3 0.02 -0.11 -0.07 -0.04 1.80 1.60 1u7uA1 ARG 321 HG2 0.04 0.16 -0.40 -0.04 1.67 1.42 1u7uA1 ARG 321 HG3 0.00 0.09 0.02 -0.04 1.67 1.74 1u7uA1 ARG 321 HD2 0.00 0.10 -0.02 -0.04 3.22 3.26 1u7uA1 ARG 321 HD3 0.02 -0.15 -0.05 -0.04 3.22 2.99 1u7uA1 PRO 322 HA 0.15 0.18 0.57 -0.51 4.44 4.83 1u7uA1 PRO 322 HB2 0.18 -0.12 -0.42 -0.04 2.28 1.87 1u7uA1 PRO 322 HB3 0.13 0.31 -0.33 -0.04 2.02 2.09 1u7uA1 PRO 322 HG2 0.10 -0.09 -0.19 -0.04 2.03 1.81 1u7uA1 PRO 322 HG3 0.11 -0.03 -0.10 -0.04 2.03 1.97 1u7uA1 PRO 322 HD2 0.01 0.06 0.18 -0.04 3.68 3.89 1u7uA1 PRO 322 HD3 0.06 0.42 0.16 -0.04 3.65 4.25 1u7uA1 TYR 323 H 0.34 0.61 0.24 -0.55 8.29 8.92 1u7uA1 TYR 323 HA 0.11 0.09 0.60 -0.75 4.56 4.60 1u7uA1 TYR 323 HB2 0.33 0.08 0.17 -0.04 3.06 3.60 1u7uA1 TYR 323 HB3 0.22 -0.05 0.27 -0.04 2.98 3.38 1u7uA1 TYR 323 HD2 0.08 -0.01 -0.11 -0.04 7.15 7.06 1u7uA1 TYR 323 HE2 0.02 -0.03 -0.14 -0.04 6.85 6.65 1u7uA1 VAL 324 H -0.27 0.17 0.24 -0.55 8.24 7.83 1u7uA1 VAL 324 HA 0.10 0.28 1.31 -0.75 4.13 5.07 1u7uA1 VAL 324 HB -0.05 -0.04 0.18 -0.04 2.12 2.17 1u7uA1 VAL 324 HG13 0.14 -0.01 -0.19 -0.04 0.97 0.86 1u7uA1 VAL 324 HG23 0.02 0.08 -0.17 -0.04 0.95 0.84 1u7uA1 VAL 325 H 0.14 0.59 0.42 -0.55 8.24 8.85 1u7uA1 VAL 325 HA -0.03 0.34 1.02 -0.75 4.13 4.71 1u7uA1 VAL 325 HB 0.08 -0.06 0.17 -0.04 2.12 2.27 1u7uA1 VAL 325 HG13 -0.09 -0.01 -0.18 -0.04 0.97 0.65 1u7uA1 VAL 325 HG23 0.13 0.02 -0.23 -0.04 0.95 0.82 1u7uA1 GLY 326 H -0.03 0.48 0.40 -0.55 8.43 8.73 1u7uA1 GLY 326 HA2 0.28 0.22 0.91 -0.51 4.01 4.91 1u7uA1 GLY 326 HA3 0.13 0.02 0.34 -0.51 4.01 3.99 1u7uA1 PHE 327 H 0.36 0.23 0.23 -0.55 8.34 8.61 1u7uA1 PHE 327 HA 0.09 0.16 1.07 -0.75 4.62 5.19 1u7uA1 PHE 327 HB2 0.06 0.01 0.05 -0.04 3.15 3.23 1u7uA1 PHE 327 HB3 0.07 -0.00 -0.03 -0.04 3.06 3.06 1u7uA1 PHE 327 HD2 0.05 0.08 -0.14 -0.04 7.28 7.23 1u7uA1 PHE 327 HE2 0.02 -0.03 -0.31 -0.04 7.38 7.02 1u7uA1 PHE 327 HZ 0.02 -0.00 -0.23 -0.04 7.32 7.07 1u7uA1 ALA 328 H 0.16 0.81 0.32 -0.55 8.40 9.14 1u7uA1 ALA 328 HA 0.22 0.16 0.88 -0.75 4.34 4.85 1u7uA1 ALA 328 HB3 0.22 -0.01 -0.01 -0.04 1.41 1.57 1u7uA1 ALA 329 H 0.13 0.25 0.01 -0.55 8.40 8.24 1u7uA1 ALA 329 HA 0.08 0.05 0.53 -0.75 4.34 4.24 1u7uA1 ALA 329 HB3 0.05 0.01 0.11 -0.04 1.41 1.54 1u7uA1 GLU 330 H 0.04 0.29 0.21 -0.55 8.60 8.60 1u7uA1 GLU 330 HA -0.12 0.10 0.79 -0.75 4.29 4.31 1u7uA1 GLU 330 HB2 -0.11 -0.01 -0.48 -0.04 2.09 1.45 1u7uA1 GLU 330 HB3 0.03 -0.06 -0.11 -0.04 1.99 1.81 1u7uA1 GLU 330 HG2 -0.02 0.10 -0.13 -0.04 2.34 2.24 1u7uA1 GLU 330 HG3 -0.03 -0.08 -0.78 -0.04 2.34 1.41 1u7uA1 THR 331 H -0.05 0.14 0.08 -0.55 8.28 7.89 1u7uA1 THR 331 HA 0.01 0.16 0.70 -0.75 4.39 4.51 1u7uA1 THR 331 HB -0.00 0.02 0.08 -0.04 4.32 4.38 1u7uA1 THR 331 HG23 -0.00 0.01 0.00 -0.04 1.22 1.19 1u7uA1 ASN 332 H -0.01 0.12 0.15 -0.55 8.53 8.24 1u7uA1 ASN 332 HA 0.02 0.13 0.75 -0.75 4.76 4.91 1u7uA1 ASN 332 HB2 0.01 -0.00 0.08 -0.04 2.88 2.93 1u7uA1 ASN 332 HB3 0.01 0.02 0.06 -0.04 2.79 2.84 1u7uA1 ASN 332 HD21 -0.01 0.05 0.05 -0.04 7.03 7.08 1u7uA1 ASN 332 HD22 -0.00 -0.03 0.08 -0.04 7.74 7.75 1u7uA1 ASN 333 H 0.03 0.13 0.13 -0.55 8.53 8.28 1u7uA1 ASN 333 HA 0.04 -0.01 0.34 -0.75 4.76 4.38 1u7uA1 ASN 333 HB2 0.05 0.28 0.18 -0.04 2.88 3.35 1u7uA1 ASN 333 HB3 0.07 -0.06 0.17 -0.04 2.79 2.93 1u7uA1 ASN 333 HD21 0.03 0.03 -0.03 -0.04 7.03 7.01 1u7uA1 ASN 333 HD22 0.04 0.04 -0.02 -0.04 7.74 7.76 1u7uA1 VAL 334 H 0.07 0.09 0.00 -0.55 8.24 7.86 1u7uA1 VAL 334 HA 0.11 0.26 0.66 -0.75 4.13 4.41 1u7uA1 VAL 334 HB 0.13 -0.10 0.07 -0.04 2.12 2.18 1u7uA1 VAL 334 HG13 0.14 0.03 -0.08 -0.04 0.97 1.02 1u7uA1 VAL 334 HG23 0.06 0.00 -0.30 -0.04 0.95 0.67 1u7uA1 GLU 335 H 0.11 0.15 0.07 -0.55 8.60 8.39 1u7uA1 GLU 335 HA -0.05 0.12 0.28 -0.75 4.29 3.88 1u7uA1 GLU 335 HB2 0.27 0.02 0.07 -0.04 2.09 2.41 1u7uA1 GLU 335 HB3 0.08 -0.03 0.01 -0.04 1.99 2.02 1u7uA1 GLU 335 HG2 -0.05 0.04 -0.13 -0.04 2.34 2.16 1u7uA1 GLU 335 HG3 -0.07 0.04 0.04 -0.04 2.34 2.30 1u7uA1 GLU 336 H 0.01 -0.10 -0.82 -0.55 8.60 7.14 1u7uA1 GLU 336 HA -0.10 0.18 0.47 -0.75 4.29 4.08 1u7uA1 GLU 336 HB2 0.04 -0.02 -0.04 -0.04 2.09 2.03 1u7uA1 GLU 336 HB3 -0.01 0.10 -0.05 -0.04 1.99 1.98 1u7uA1 GLU 336 HG2 -0.01 0.10 -0.08 -0.04 2.34 2.32 1u7uA1 GLU 336 HG3 0.01 -0.19 -0.10 -0.04 2.34 2.01 1u7uA1 TYR 337 H 0.12 0.18 -0.22 -0.55 8.29 7.82 1u7uA1 TYR 337 HA -0.04 0.03 0.35 -0.75 4.56 4.15 1u7uA1 TYR 337 HB2 -0.01 0.23 0.25 -0.04 3.06 3.50 1u7uA1 TYR 337 HB3 -0.00 -0.01 0.19 -0.04 2.98 3.11 1u7uA1 TYR 337 HD2 0.01 -0.02 -0.12 -0.04 7.15 6.98 1u7uA1 TYR 337 HE2 0.02 -0.01 -0.02 -0.04 6.85 6.80 1u7uA1 ALA 338 H 0.05 1.04 -0.14 -0.55 8.40 8.81 1u7uA1 ALA 338 HA 0.05 -0.00 0.25 -0.75 4.34 3.88 1u7uA1 ALA 338 HB3 -0.04 -0.02 -0.14 -0.04 1.41 1.18 1u7uA1 ARG 339 H -0.41 0.32 -0.35 -0.55 8.46 7.46 1u7uA1 ARG 339 HA -0.30 0.06 0.38 -0.75 4.34 3.72 1u7uA1 ARG 339 HB2 -0.34 0.14 0.16 -0.04 1.90 1.82 1u7uA1 ARG 339 HB3 -0.24 -0.01 -0.02 -0.04 1.80 1.48 1u7uA1 ARG 339 HG2 -0.43 0.03 -0.01 -0.04 1.67 1.22 1u7uA1 ARG 339 HG3 -1.35 -0.07 -0.01 -0.04 1.67 0.20 1u7uA1 ARG 339 HD2 -0.35 0.05 0.03 -0.04 3.22 2.92 1u7uA1 ARG 339 HD3 -0.22 -0.01 -0.00 -0.04 3.22 2.94 1u7uA1 GLN 340 H -0.20 0.50 -0.26 -0.55 8.47 7.95 1u7uA1 GLN 340 HA -0.13 0.06 0.44 -0.75 4.36 3.98 1u7uA1 GLN 340 HB2 -0.15 0.07 0.04 -0.04 2.15 2.08 1u7uA1 GLN 340 HB3 -0.24 0.03 0.03 -0.04 2.02 1.79 1u7uA1 GLN 340 HG2 -0.10 -0.03 -0.03 -0.04 2.40 2.19 1u7uA1 GLN 340 HG3 -0.13 -0.02 -0.03 -0.04 2.39 2.18 1u7uA1 GLN 340 HE21 -0.07 0.01 -0.04 -0.04 6.97 6.83 1u7uA1 GLN 340 HE22 -0.09 -0.01 -0.05 -0.04 7.69 7.50 1u7uA1 LYS 341 H -0.26 0.69 -0.11 -0.55 8.42 8.18 1u7uA1 LYS 341 HA -0.19 -0.01 0.45 -0.75 4.32 3.82 1u7uA1 LYS 341 HB2 -0.47 0.04 0.07 -0.04 1.87 1.47 1u7uA1 LYS 341 HB3 -0.10 0.06 0.05 -0.04 1.79 1.76 1u7uA1 LYS 341 HG2 -0.01 0.01 -0.21 -0.04 1.46 1.21 1u7uA1 LYS 341 HG3 -0.07 -0.04 0.02 -0.04 1.46 1.32 1u7uA1 LYS 341 HD2 0.25 -0.03 -0.02 -0.04 1.69 1.85 1u7uA1 LYS 341 HD3 0.16 -0.02 -0.09 -0.04 1.68 1.70 1u7uA1 LYS 341 HE2 0.11 -0.01 -0.06 -0.04 2.99 2.99 1u7uA1 LYS 341 HE3 0.11 -0.04 -0.01 -0.04 2.99 3.01 1u7uA1 ARG 342 H -0.09 0.48 -0.25 -0.55 8.46 8.05 1u7uA1 ARG 342 HA -0.02 -0.03 0.19 -0.75 4.34 3.73 1u7uA1 ARG 342 HB2 -0.01 0.04 -0.03 -0.04 1.90 1.86 1u7uA1 ARG 342 HB3 -0.04 0.09 -0.07 -0.04 1.80 1.73 1u7uA1 ARG 342 HG2 0.01 0.16 -0.28 -0.04 1.67 1.52 1u7uA1 ARG 342 HG3 0.03 -0.11 -0.34 -0.04 1.67 1.21 1u7uA1 ARG 342 HD2 0.13 0.05 -0.36 -0.04 3.22 3.00 1u7uA1 ARG 342 HD3 0.11 -0.03 -0.36 -0.04 3.22 2.91 1u7uA1 ILE 343 H -0.07 0.31 -0.36 -0.55 8.25 7.58 1u7uA1 ILE 343 HA -0.03 0.11 0.48 -0.75 4.18 3.99 1u7uA1 ILE 343 HB -0.07 0.04 0.13 -0.04 1.89 1.95 1u7uA1 ILE 343 HG12 -0.03 -0.02 0.00 -0.04 1.49 1.40 1u7uA1 ILE 343 HG13 -0.04 -0.04 -0.06 -0.04 1.21 1.03 1u7uA1 ILE 343 HG23 -0.04 -0.01 -0.13 -0.04 0.93 0.71 1u7uA1 ILE 343 HD13 -0.07 0.05 -0.02 -0.04 0.88 0.80 1u7uA1 ARG 344 H -0.08 0.56 -0.03 -0.55 8.46 8.36 1u7uA1 ARG 344 HA -0.04 -0.01 0.37 -0.75 4.34 3.91 1u7uA1 ARG 344 HB2 -0.08 -0.07 0.21 -0.04 1.90 1.93 1u7uA1 ARG 344 HB3 -0.05 -0.06 0.04 -0.04 1.80 1.69 1u7uA1 ARG 344 HG2 -0.10 0.42 0.20 -0.04 1.67 2.16 1u7uA1 ARG 344 HG3 -0.12 -0.14 -0.06 -0.04 1.67 1.32 1u7uA1 ARG 344 HD2 -0.05 -0.05 0.00 -0.04 3.22 3.08 1u7uA1 ARG 344 HD3 -0.05 0.01 0.02 -0.04 3.22 3.17 1u7uA1 LYS 345 H -0.04 0.35 -0.05 -0.55 8.42 8.13 1u7uA1 LYS 345 HA -0.02 0.05 0.33 -0.75 4.32 3.93 1u7uA1 LYS 345 HB2 -0.01 0.10 -0.05 -0.04 1.87 1.87 1u7uA1 LYS 345 HB3 -0.00 -0.06 0.03 -0.04 1.79 1.71 1u7uA1 LYS 345 HG2 -0.01 -0.03 -0.01 -0.04 1.46 1.37 1u7uA1 LYS 345 HG3 -0.02 -0.03 0.02 -0.04 1.46 1.39 1u7uA1 LYS 345 HD2 0.01 0.03 -0.04 -0.04 1.69 1.65 1u7uA1 LYS 345 HD3 0.03 -0.08 -0.06 -0.04 1.68 1.52 1u7uA1 LYS 345 HE2 0.05 -0.04 -0.02 -0.04 2.99 2.94 1u7uA1 LYS 345 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.90 1u7uA1 ASN 346 H -0.03 0.21 -0.93 -0.55 8.53 7.24 1u7uA1 ASN 346 HA -0.02 0.05 0.35 -0.75 4.76 4.40 1u7uA1 ASN 346 HB2 -0.02 -0.02 -0.06 -0.04 2.88 2.74 1u7uA1 ASN 346 HB3 -0.02 0.13 0.04 -0.04 2.79 2.90 1u7uA1 ASN 346 HD21 -0.01 -0.08 0.05 -0.04 7.03 6.95 1u7uA1 ASN 346 HD22 -0.01 0.11 0.08 -0.04 7.74 7.87 1u7uA1 LEU 347 H -0.02 0.56 0.09 -0.55 8.37 8.45 1u7uA1 LEU 347 HA -0.04 0.13 0.62 -0.75 4.35 4.31 1u7uA1 LEU 347 HB2 -0.00 -0.07 -0.08 -0.04 1.64 1.44 1u7uA1 LEU 347 HB3 -0.02 0.02 0.03 -0.04 1.64 1.63 1u7uA1 LEU 347 HG 0.00 0.05 -0.24 -0.04 1.64 1.41 1u7uA1 LEU 347 HD13 0.04 -0.05 -0.14 -0.04 0.93 0.73 1u7uA1 LEU 347 HD23 0.03 0.02 -0.31 -0.04 0.89 0.59 1u7uA1 ASP 348 H -0.20 0.60 0.39 -0.55 8.40 8.65 1u7uA1 ASP 348 HA -0.07 0.13 0.74 -0.75 4.63 4.67 1u7uA1 ASP 348 HB2 -1.12 0.05 0.13 -0.04 2.71 1.73 1u7uA1 ASP 348 HB3 -0.41 -0.06 0.11 -0.04 2.70 2.31 1u7uA1 LEU 349 H -0.09 0.32 0.21 -0.55 8.37 8.27 1u7uA1 LEU 349 HA 0.16 0.25 0.80 -0.75 4.35 4.80 1u7uA1 LEU 349 HB2 0.11 0.09 -0.29 -0.04 1.64 1.51 1u7uA1 LEU 349 HB3 0.02 -0.07 -0.10 -0.04 1.64 1.45 1u7uA1 LEU 349 HG 0.05 -0.05 -0.22 -0.04 1.64 1.38 1u7uA1 LEU 349 HD13 0.20 0.07 -0.19 -0.04 0.93 0.97 1u7uA1 LEU 349 HD23 0.03 -0.01 -0.19 -0.04 0.89 0.67 1u7uA1 ILE 350 H 0.15 0.57 0.34 -0.55 8.25 8.76 1u7uA1 ILE 350 HA -0.07 0.24 0.94 -0.75 4.18 4.53 1u7uA1 ILE 350 HB 0.05 0.02 -0.26 -0.04 1.89 1.65 1u7uA1 ILE 350 HG12 0.04 0.01 -0.15 -0.04 1.49 1.35 1u7uA1 ILE 350 HG13 0.03 -0.04 -0.31 -0.04 1.21 0.85 1u7uA1 ILE 350 HG23 0.19 0.06 -0.14 -0.04 0.93 0.99 1u7uA1 ILE 350 HD13 0.07 -0.02 -0.23 -0.04 0.88 0.66 1u7uA1 CYS 351 H -0.29 0.51 0.40 -0.55 8.50 8.57 1u7uA1 CYS 351 HA -0.04 0.30 1.14 -0.75 4.58 5.23 1u7uA1 CYS 351 HB2 -0.44 -0.08 0.00 -0.04 2.97 2.41 1u7uA1 CYS 351 HB3 -0.09 -0.00 0.03 -0.04 2.97 2.86 1u7uA1 ALA 352 H 0.07 0.65 0.46 -0.55 8.40 9.03 1u7uA1 ALA 352 HA 0.15 0.19 0.82 -0.75 4.34 4.73 1u7uA1 ALA 352 HB3 0.20 -0.00 -0.03 -0.04 1.41 1.53 1u7uA1 ASN 353 H 0.12 0.34 0.18 -0.55 8.53 8.63 1u7uA1 ASN 353 HA 0.10 0.21 0.88 -0.75 4.76 5.20 1u7uA1 ASN 353 HB2 0.07 -0.01 0.23 -0.04 2.88 3.13 1u7uA1 ASN 353 HB3 0.08 0.16 0.10 -0.04 2.79 3.09 1u7uA1 ASN 353 HD21 0.09 -0.01 -0.01 -0.04 7.03 7.05 1u7uA1 ASN 353 HD22 0.08 -0.00 -0.03 -0.04 7.74 7.75 1u7uA1 SER 364 HA -0.00 -0.01 0.20 -0.75 4.49 3.92 1u7uA1 SER 364 HB2 0.00 0.03 0.11 -0.04 3.95 4.05 1u7uA1 SER 364 HB3 0.01 0.12 0.07 -0.04 3.93 4.08 1u7uA1 ASP 365 H 0.00 0.13 0.14 -0.55 8.40 8.13 1u7uA1 ASP 365 HA 0.00 0.17 0.84 -0.75 4.63 4.89 1u7uA1 ASP 365 HB2 0.00 0.02 0.05 -0.04 2.71 2.74 1u7uA1 ASP 365 HB3 0.00 -0.02 0.18 -0.04 2.70 2.82 1u7uA1 ASN 366 H 0.01 0.19 -0.03 -0.55 8.53 8.14 1u7uA1 ASN 366 HA 0.01 0.31 0.74 -0.75 4.76 5.07 1u7uA1 ASN 366 HB2 0.01 -0.01 -0.02 -0.04 2.88 2.82 1u7uA1 ASN 366 HB3 0.01 0.03 -0.22 -0.04 2.79 2.57 1u7uA1 ASN 366 HD21 0.00 0.02 -0.09 -0.04 7.03 6.93 1u7uA1 ASN 366 HD22 0.01 0.05 -0.12 -0.04 7.74 7.63 1u7uA1 ASN 367 H 0.02 0.51 0.21 -0.55 8.53 8.73 1u7uA1 ASN 367 HA 0.03 0.13 0.81 -0.75 4.76 4.97 1u7uA1 ASN 367 HB2 0.03 0.05 -0.25 -0.04 2.88 2.68 1u7uA1 ASN 367 HB3 0.04 -0.02 -0.07 -0.04 2.79 2.70 1u7uA1 ASN 367 HD21 0.09 0.02 -0.22 -0.04 7.03 6.88 1u7uA1 ASN 367 HD22 0.08 -0.04 -0.19 -0.04 7.74 7.54 1u7uA1 ALA 368 H 0.03 0.18 0.16 -0.55 8.40 8.22 1u7uA1 ALA 368 HA 0.02 0.31 0.87 -0.75 4.34 4.79 1u7uA1 ALA 368 HB3 0.02 -0.01 0.09 -0.04 1.41 1.46 1u7uA1 LEU 369 H 0.04 0.40 0.21 -0.55 8.37 8.46 1u7uA1 LEU 369 HA 0.08 0.27 1.20 -0.75 4.35 5.15 1u7uA1 LEU 369 HB2 0.06 -0.01 0.04 -0.04 1.64 1.70 1u7uA1 LEU 369 HB3 0.06 0.03 -0.03 -0.04 1.64 1.67 1u7uA1 LEU 369 HG 0.10 -0.06 -0.28 -0.04 1.64 1.35 1u7uA1 LEU 369 HD13 0.12 -0.01 -0.14 -0.04 0.93 0.86 1u7uA1 LEU 369 HD23 0.15 -0.01 -0.21 -0.04 0.89 0.78 1u7uA1 HIS 370 H 0.12 0.98 0.46 -0.55 8.41 9.43 1u7uA1 HIS 370 HA -0.11 0.15 1.03 -0.75 4.63 4.95 1u7uA1 HIS 370 HB2 -0.03 -0.05 -0.08 -0.04 3.26 3.06 1u7uA1 HIS 370 HB3 -0.05 -0.08 -0.02 -0.04 3.20 3.01 1u7uA1 HIS 370 HD2 -0.37 0.13 -0.12 -0.04 6.97 6.57 1u7uA1 HIS 370 HE1 0.11 -0.00 -0.06 -0.04 7.75 7.75 1u7uA1 LEU 371 H 0.08 0.78 0.38 -0.55 8.37 9.07 1u7uA1 LEU 371 HA -0.10 0.33 1.32 -0.75 4.35 5.14 1u7uA1 LEU 371 HB2 0.41 -0.06 -0.08 -0.04 1.64 1.86 1u7uA1 LEU 371 HB3 0.17 0.05 -0.01 -0.04 1.64 1.81 1u7uA1 LEU 371 HG 0.10 0.10 -0.08 -0.04 1.64 1.72 1u7uA1 LEU 371 HD13 0.02 0.00 -0.15 -0.04 0.93 0.77 1u7uA1 LEU 371 HD23 0.01 -0.05 -0.38 -0.04 0.89 0.43 1u7uA1 PHE 372 H 0.22 0.58 0.35 -0.55 8.34 8.94 1u7uA1 PHE 372 HA -0.11 0.21 1.18 -0.75 4.62 5.15 1u7uA1 PHE 372 HB2 -0.04 -0.04 -0.07 -0.04 3.15 2.96 1u7uA1 PHE 372 HB3 -0.11 0.14 -0.02 -0.04 3.06 3.03 1u7uA1 PHE 372 HD2 -0.18 0.09 -0.13 -0.04 7.28 7.02 1u7uA1 PHE 372 HE2 -0.24 -0.04 -0.15 -0.04 7.38 6.91 1u7uA1 PHE 372 HZ -0.43 -0.12 -0.08 -0.04 7.32 6.65 1u7uA1 TRP 373 H -0.13 0.68 0.24 -0.55 7.97 8.22 1u7uA1 TRP 373 HA 0.05 0.23 0.67 -0.75 4.62 4.82 1u7uA1 TRP 373 HB2 0.07 0.06 0.15 -0.04 3.23 3.47 1u7uA1 TRP 373 HB3 0.08 0.01 -0.06 -0.04 3.23 3.21 1u7uA1 TRP 373 HD1 0.06 -0.14 -0.15 -0.04 7.22 6.94 1u7uA1 TRP 373 HE1 0.04 0.17 -0.04 -0.04 10.20 10.32 1u7uA1 TRP 373 HE3 0.02 -0.14 -0.58 -0.04 7.59 6.85 1u7uA1 TRP 373 HZ2 0.02 0.03 -0.05 -0.04 7.44 7.40 1u7uA1 TRP 373 HZ3 -0.03 -0.05 -0.40 -0.04 7.13 6.60 1u7uA1 TRP 373 HH2 0.01 0.04 -0.30 -0.04 7.19 6.89 1u7uA1 GLN 374 H 0.24 0.27 0.13 -0.55 8.47 8.56 1u7uA1 GLN 374 HA 0.02 0.05 0.41 -0.75 4.36 4.09 1u7uA1 GLN 374 HB2 0.07 0.08 0.14 -0.04 2.15 2.40 1u7uA1 GLN 374 HB3 0.12 -0.01 0.12 -0.04 2.02 2.20 1u7uA1 GLN 374 HG2 0.03 -0.02 -0.19 -0.04 2.40 2.17 1u7uA1 GLN 374 HG3 0.01 -0.02 0.07 -0.04 2.39 2.41 1u7uA1 GLN 374 HE21 0.03 0.01 -0.01 -0.04 6.97 6.96 1u7uA1 GLN 374 HE22 0.04 -0.03 -0.06 -0.04 7.69 7.59 1u7uA1 ASP 375 H 0.28 0.09 -0.20 -0.55 8.40 8.03 1u7uA1 ASP 375 HA -0.04 0.17 0.84 -0.75 4.63 4.84 1u7uA1 ASP 375 HB2 0.33 0.01 0.17 -0.04 2.71 3.18 1u7uA1 ASP 375 HB3 0.12 -0.00 0.13 -0.04 2.70 2.90 1u7uA1 GLY 376 H -0.43 0.33 -0.11 -0.55 8.43 7.68 1u7uA1 GLY 376 HA2 -0.46 -0.03 0.32 -0.51 4.01 3.33 1u7uA1 GLY 376 HA3 -0.91 0.23 0.93 -0.51 4.01 3.76 1u7uA1 ASP 377 H -0.77 0.40 0.30 -0.55 8.40 7.79 1u7uA1 ASP 377 HA -0.78 0.22 0.76 -0.75 4.63 4.07 1u7uA1 ASP 377 HB2 -0.27 0.06 0.19 -0.04 2.71 2.65 1u7uA1 ASP 377 HB3 -0.14 -0.01 -0.24 -0.04 2.70 2.26 1u7uA1 LYS 378 H -0.03 0.51 0.29 -0.55 8.42 8.64 1u7uA1 LYS 378 HA 0.08 0.03 0.54 -0.75 4.32 4.22 1u7uA1 LYS 378 HB2 0.56 0.18 -0.08 -0.04 1.87 2.49 1u7uA1 LYS 378 HB3 0.47 -0.06 -0.10 -0.04 1.79 2.07 1u7uA1 LYS 378 HG2 0.11 -0.04 -0.37 -0.04 1.46 1.13 1u7uA1 LYS 378 HG3 0.11 0.01 0.05 -0.04 1.46 1.59 1u7uA1 LYS 378 HD2 0.21 0.02 -0.02 -0.04 1.69 1.86 1u7uA1 LYS 378 HD3 0.12 -0.02 -0.10 -0.04 1.68 1.64 1u7uA1 LYS 378 HE2 0.05 -0.00 -0.03 -0.04 2.99 2.96 1u7uA1 LYS 378 HE3 0.05 -0.02 -0.08 -0.04 2.99 2.90 1u7uA1 VAL 379 H -0.05 0.19 0.19 -0.55 8.24 8.02 1u7uA1 VAL 379 HA -0.11 0.13 1.03 -0.75 4.13 4.42 1u7uA1 VAL 379 HB -0.16 0.00 0.12 -0.04 2.12 2.05 1u7uA1 VAL 379 HG13 -0.13 0.01 -0.17 -0.04 0.97 0.64 1u7uA1 VAL 379 HG23 -0.83 -0.02 -0.02 -0.04 0.95 0.04 1u7uA1 LEU 380 H -0.00 0.66 0.30 -0.55 8.37 8.78 1u7uA1 LEU 380 HA 0.01 0.17 0.83 -0.75 4.35 4.60 1u7uA1 LEU 380 HB2 0.03 -0.06 0.22 -0.04 1.64 1.78 1u7uA1 LEU 380 HB3 0.02 0.03 0.03 -0.04 1.64 1.68 1u7uA1 LEU 380 HG 0.04 0.00 -0.20 -0.04 1.64 1.44 1u7uA1 LEU 380 HD13 0.03 -0.02 -0.13 -0.04 0.93 0.76 1u7uA1 LEU 380 HD23 0.03 0.03 -0.19 -0.04 0.89 0.72 1u7uA1 PRO 381 HA -0.01 -0.04 0.35 -0.51 4.44 4.23 1u7uA1 PRO 381 HB2 -0.00 0.08 -0.03 -0.04 2.28 2.29 1u7uA1 PRO 381 HB3 -0.01 0.00 0.10 -0.04 2.02 2.07 1u7uA1 PRO 381 HG2 0.00 0.03 -0.02 -0.04 2.03 2.00 1u7uA1 PRO 381 HG3 0.00 0.05 0.04 -0.04 2.03 2.08 1u7uA1 PRO 381 HD2 0.00 0.10 0.23 -0.04 3.68 3.98 1u7uA1 PRO 381 HD3 -0.01 0.17 0.13 -0.04 3.65 3.90 1u7uA1 LEU 382 H 0.00 0.04 0.13 -0.55 8.37 8.00 1u7uA1 LEU 382 HA 0.01 0.18 0.39 -0.75 4.35 4.18 1u7uA1 LEU 382 HB2 0.01 -0.03 0.09 -0.04 1.64 1.67 1u7uA1 LEU 382 HB3 0.00 -0.01 0.11 -0.04 1.64 1.71 1u7uA1 LEU 382 HG 0.01 -0.01 -0.15 -0.04 1.64 1.44 1u7uA1 LEU 382 HD13 0.01 0.02 -0.33 -0.04 0.93 0.60 1u7uA1 LEU 382 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 1u7uA1 GLU 383 H 0.02 0.31 0.27 -0.55 8.60 8.65 1u7uA1 GLU 383 HA 0.01 0.05 0.45 -0.75 4.29 4.04 1u7uA1 GLU 383 HB2 0.01 -0.12 0.15 -0.04 2.09 2.09 1u7uA1 GLU 383 HB3 0.01 0.16 -0.00 -0.04 1.99 2.11 1u7uA1 GLU 383 HG2 0.01 0.06 -0.05 -0.04 2.34 2.32 1u7uA1 GLU 383 HG3 0.01 -0.04 -0.12 -0.04 2.34 2.16 1u7uA1 ARG 384 H 0.01 0.13 0.18 -0.55 8.46 8.22 1u7uA1 ARG 384 HA 0.01 0.31 0.69 -0.75 4.34 4.59 1u7uA1 ARG 384 HB2 0.01 0.03 0.20 -0.04 1.90 2.10 1u7uA1 ARG 384 HB3 0.01 0.03 0.19 -0.04 1.80 1.99 1u7uA1 ARG 384 HG2 0.01 0.02 0.10 -0.04 1.67 1.75 1u7uA1 ARG 384 HG3 0.01 -0.37 -0.17 -0.04 1.67 1.11 1u7uA1 ARG 384 HD2 0.01 0.04 0.04 -0.04 3.22 3.27 1u7uA1 ARG 384 HD3 0.01 0.06 0.04 -0.04 3.22 3.29 1u7uA1 LYS 385 H 0.02 0.79 0.36 -0.55 8.42 9.03 1u7uA1 LYS 385 HA 0.03 0.09 0.49 -0.75 4.32 4.17 1u7uA1 LYS 385 HB2 0.02 0.03 0.15 -0.04 1.87 2.03 1u7uA1 LYS 385 HB3 0.03 -0.03 -0.07 -0.04 1.79 1.68 1u7uA1 LYS 385 HG2 0.03 -0.03 -0.13 -0.04 1.46 1.29 1u7uA1 LYS 385 HG3 0.02 -0.02 -0.47 -0.04 1.46 0.95 1u7uA1 LYS 385 HD2 0.01 0.23 0.01 -0.04 1.69 1.90 1u7uA1 LYS 385 HD3 0.02 -0.13 -0.11 -0.04 1.68 1.42 1u7uA1 LYS 385 HE2 0.03 -0.07 -0.15 -0.04 2.99 2.76 1u7uA1 LYS 385 HE3 0.02 0.17 -0.19 -0.04 2.99 2.95 1u7uA1 GLU 386 H 0.02 0.17 0.03 -0.55 8.60 8.27 1u7uA1 GLU 386 HA 0.03 0.08 0.34 -0.75 4.29 3.98 1u7uA1 GLU 386 HB2 0.01 -0.00 -0.01 -0.04 2.09 2.06 1u7uA1 GLU 386 HB3 0.02 0.10 0.04 -0.04 1.99 2.11 1u7uA1 GLU 386 HG2 0.01 0.09 0.05 -0.04 2.34 2.45 1u7uA1 GLU 386 HG3 0.02 -0.01 0.10 -0.04 2.34 2.41 1u7uA1 LEU 387 H 0.02 0.06 -0.53 -0.55 8.37 7.37 1u7uA1 LEU 387 HA 0.01 0.09 0.42 -0.75 4.35 4.12 1u7uA1 LEU 387 HB2 0.01 -0.08 0.02 -0.04 1.64 1.55 1u7uA1 LEU 387 HB3 0.01 0.10 -0.07 -0.04 1.64 1.64 1u7uA1 LEU 387 HG 0.01 0.03 -0.01 -0.04 1.64 1.63 1u7uA1 LEU 387 HD13 0.01 0.00 -0.02 -0.04 0.93 0.88 1u7uA1 LEU 387 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 1u7uA1 LEU 388 H 0.02 0.32 -0.02 -0.55 8.37 8.15 1u7uA1 LEU 388 HA 0.03 0.02 0.39 -0.75 4.35 4.02 1u7uA1 LEU 388 HB2 0.03 0.10 0.17 -0.04 1.64 1.90 1u7uA1 LEU 388 HB3 0.04 -0.04 0.08 -0.04 1.64 1.68 1u7uA1 LEU 388 HG 0.05 -0.07 -0.07 -0.04 1.64 1.51 1u7uA1 LEU 388 HD13 0.03 0.00 0.04 -0.04 0.93 0.96 1u7uA1 LEU 388 HD23 0.05 -0.03 -0.07 -0.04 0.89 0.79 1u7uA1 GLY 389 H 0.03 0.73 -0.12 -0.55 8.43 8.53 1u7uA1 GLY 389 HA2 0.05 -0.04 0.25 -0.51 4.01 3.75 1u7uA1 GLY 389 HA3 0.03 0.04 0.04 -0.51 4.01 3.62 1u7uA1 GLN 390 H 0.02 0.30 -0.58 -0.55 8.47 7.67 1u7uA1 GLN 390 HA 0.00 0.06 0.48 -0.75 4.36 4.15 1u7uA1 GLN 390 HB2 0.01 0.11 0.23 -0.04 2.15 2.46 1u7uA1 GLN 390 HB3 0.00 -0.03 -0.06 -0.04 2.02 1.89 1u7uA1 GLN 390 HG2 0.00 0.03 0.01 -0.04 2.40 2.40 1u7uA1 GLN 390 HG3 0.01 0.01 0.01 -0.04 2.39 2.37 1u7uA1 GLN 390 HE21 0.01 -0.06 -0.06 -0.04 6.97 6.82 1u7uA1 GLN 390 HE22 0.01 0.04 -0.05 -0.04 7.69 7.65 1u7uA1 LEU 391 H 0.01 0.62 0.11 -0.55 8.37 8.57 1u7uA1 LEU 391 HA -0.00 0.03 0.39 -0.75 4.35 4.01 1u7uA1 LEU 391 HB2 0.01 0.03 0.11 -0.04 1.64 1.75 1u7uA1 LEU 391 HB3 0.01 -0.03 0.00 -0.04 1.64 1.58 1u7uA1 LEU 391 HG 0.01 0.06 0.07 -0.04 1.64 1.73 1u7uA1 LEU 391 HD13 0.01 -0.03 -0.22 -0.04 0.93 0.66 1u7uA1 LEU 391 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 1u7uA1 LEU 392 H 0.02 0.75 -0.19 -0.55 8.37 8.40 1u7uA1 LEU 392 HA 0.00 0.01 0.34 -0.75 4.35 3.95 1u7uA1 LEU 392 HB2 0.04 -0.03 -0.02 -0.04 1.64 1.59 1u7uA1 LEU 392 HB3 0.04 0.12 0.06 -0.04 1.64 1.81 1u7uA1 LEU 392 HG 0.05 0.03 -0.22 -0.04 1.64 1.46 1u7uA1 LEU 392 HD13 -0.00 -0.03 -0.15 -0.04 0.93 0.71 1u7uA1 LEU 392 HD23 0.13 -0.02 -0.16 -0.04 0.89 0.80 1u7uA1 LEU 393 H 0.01 0.61 -0.10 -0.55 8.37 8.34 1u7uA1 LEU 393 HA -0.02 -0.05 0.30 -0.75 4.35 3.83 1u7uA1 LEU 393 HB2 -0.01 0.01 0.10 -0.04 1.64 1.70 1u7uA1 LEU 393 HB3 -0.01 0.13 0.13 -0.04 1.64 1.85 1u7uA1 LEU 393 HG -0.04 -0.04 -0.40 -0.04 1.64 1.12 1u7uA1 LEU 393 HD13 -0.05 -0.02 -0.07 -0.04 0.93 0.76 1u7uA1 LEU 393 HD23 -0.03 0.00 -0.28 -0.04 0.89 0.55 1u7uA1 ASP 394 H -0.02 0.59 -0.43 -0.55 8.40 7.99 1u7uA1 ASP 394 HA -0.04 -0.01 0.33 -0.75 4.63 4.16 1u7uA1 ASP 394 HB2 -0.02 0.20 0.14 -0.04 2.71 2.99 1u7uA1 ASP 394 HB3 -0.03 -0.00 -0.07 -0.04 2.70 2.55 1u7uA1 GLU 395 H -0.04 0.44 -0.34 -0.55 8.60 8.11 1u7uA1 GLU 395 HA -0.12 -0.01 0.42 -0.75 4.29 3.82 1u7uA1 GLU 395 HB2 -0.05 0.16 0.14 -0.04 2.09 2.30 1u7uA1 GLU 395 HB3 -0.08 0.01 0.07 -0.04 1.99 1.96 1u7uA1 GLU 395 HG2 -0.05 -0.05 -0.10 -0.04 2.34 2.09 1u7uA1 GLU 395 HG3 -0.27 -0.03 -0.11 -0.04 2.34 1.88 1u7uA1 ILE 396 H -0.06 0.66 -0.02 -0.55 8.25 8.28 1u7uA1 ILE 396 HA -0.06 0.00 0.31 -0.75 4.18 3.68 1u7uA1 ILE 396 HB -0.04 0.07 0.11 -0.04 1.89 1.99 1u7uA1 ILE 396 HG12 0.03 -0.03 -0.13 -0.04 1.49 1.33 1u7uA1 ILE 396 HG13 -0.02 0.09 -0.12 -0.04 1.21 1.12 1u7uA1 ILE 396 HG23 0.03 -0.00 -0.26 -0.04 0.93 0.66 1u7uA1 ILE 396 HD13 0.03 -0.02 -0.18 -0.04 0.88 0.67 1u7uA1 VAL 397 H -0.08 0.72 -0.07 -0.55 8.24 8.26 1u7uA1 VAL 397 HA -0.12 0.00 0.25 -0.75 4.13 3.51 1u7uA1 VAL 397 HB -0.06 0.08 0.05 -0.04 2.12 2.15 1u7uA1 VAL 397 HG13 -0.03 -0.01 -0.14 -0.04 0.97 0.75 1u7uA1 VAL 397 HG23 -0.10 0.06 -0.04 -0.04 0.95 0.83 1u7uA1 THR 398 H -0.09 0.52 -0.28 -0.55 8.28 7.89 1u7uA1 THR 398 HA -0.07 -0.02 0.40 -0.75 4.39 3.95 1u7uA1 THR 398 HB -0.16 0.07 0.09 -0.04 4.32 4.28 1u7uA1 THR 398 HG23 -0.07 -0.03 -0.02 -0.04 1.22 1.06 1u7uA1 ARG 399 H -0.21 0.66 -0.16 -0.55 8.46 8.20 1u7uA1 ARG 399 HA -0.29 -0.04 0.45 -0.75 4.34 3.71 1u7uA1 ARG 399 HB2 -0.27 0.26 0.18 -0.04 1.90 2.03 1u7uA1 ARG 399 HB3 -0.12 0.03 -0.02 -0.04 1.80 1.65 1u7uA1 ARG 399 HG2 -0.17 -0.04 -0.09 -0.04 1.67 1.33 1u7uA1 ARG 399 HG3 -0.26 -0.04 0.01 -0.04 1.67 1.34 1u7uA1 ARG 399 HD2 -1.00 0.05 -0.09 -0.04 3.22 2.13 1u7uA1 ARG 399 HD3 -2.31 -0.07 -0.14 -0.04 3.22 0.66 1u7uA1 TYR 400 H -0.20 0.59 -0.18 -0.55 8.29 7.95 1u7uA1 TYR 400 HA -0.78 0.02 0.44 -0.75 4.56 3.48 1u7uA1 TYR 400 HB2 -0.81 -0.06 -0.03 -0.04 3.06 2.11 1u7uA1 TYR 400 HB3 -0.33 0.10 0.14 -0.04 2.98 2.86 1u7uA1 TYR 400 HD2 -0.24 0.01 -0.08 -0.04 7.15 6.79 1u7uA1 TYR 400 HE2 -0.02 0.07 -0.02 -0.04 6.85 6.84 1u7uA1 ASP 401 H -0.06 0.63 -0.03 -0.55 8.40 8.39 1u7uA1 ASP 401 HA -0.19 0.05 0.46 -0.75 4.63 4.19 1u7uA1 ASP 401 HB2 -0.05 0.05 0.15 -0.04 2.71 2.82 1u7uA1 ASP 401 HB3 -0.05 -0.06 -0.04 -0.04 2.70 2.51 1u7uA1 GLU 402 H -0.12 0.55 -0.22 -0.55 8.60 8.27 1u7uA1 GLU 402 HA -0.05 -0.04 0.43 -0.75 4.29 3.88 1u7uA1 GLU 402 HB2 -0.05 -0.04 0.13 -0.04 2.09 2.08 1u7uA1 GLU 402 HB3 -0.10 0.12 0.26 -0.04 1.99 2.24 1u7uA1 GLU 402 HG2 0.01 0.04 -0.20 -0.04 2.34 2.16 1u7uA1 GLU 402 HG3 0.02 -0.07 -0.01 -0.04 2.34 2.24 1u7uA1 LYS 403 H -0.11 0.61 -0.06 -0.55 8.42 8.31 1u7uA1 LYS 403 HA 0.00 -0.04 0.28 -0.75 4.32 3.80 1u7uA1 LYS 403 HB2 0.11 -0.01 0.16 -0.04 1.87 2.09 1u7uA1 LYS 403 HB3 -0.07 0.10 0.09 -0.04 1.79 1.87 1u7uA1 LYS 403 HG2 0.01 0.02 0.02 -0.04 1.46 1.47 1u7uA1 LYS 403 HG3 0.07 -0.07 0.10 -0.04 1.46 1.52 1u7uA1 LYS 403 HD2 0.35 -0.04 0.03 -0.04 1.69 2.00 1u7uA1 LYS 403 HD3 0.16 0.04 -0.01 -0.04 1.68 1.82 1u7uA1 LYS 403 HE2 0.06 -0.02 0.02 -0.04 2.99 3.01 1u7uA1 LYS 403 HE3 0.09 -0.04 0.04 -0.04 2.99 3.03 1u7uA1 ASN 404 H -0.19 0.25 -0.79 -0.55 8.53 7.25 1u7uA1 ASN 404 HA -0.10 0.16 0.87 -0.75 4.76 4.93 1u7uA1 ASN 404 HB2 -0.27 0.07 0.06 -0.04 2.88 2.70 1u7uA1 ASN 404 HB3 -0.16 -0.09 0.07 -0.04 2.79 2.58 1u7uA1 ASN 404 HD21 -1.08 -0.06 -0.01 -0.04 7.03 5.84 1u7uA1 ASN 404 HD22 -0.95 -0.00 -0.03 -0.04 7.74 6.72 1u7uA1 ARG 405 H -0.08 0.47 -0.04 -0.55 8.46 8.26 1u7uA1 ARG 405 HA -0.05 0.09 0.50 -0.75 4.34 4.14 1u7uA1 ARG 405 HB2 -0.04 0.14 0.17 -0.04 1.90 2.12 1u7uA1 ARG 405 HB3 -0.03 -0.09 0.09 -0.04 1.80 1.73 1u7uA1 ARG 405 HG2 -0.03 -0.08 -0.01 -0.04 1.67 1.51 1u7uA1 ARG 405 HG3 -0.03 -0.07 0.02 -0.04 1.67 1.55 1u7uA1 ARG 405 HD2 -0.08 0.18 -0.04 -0.04 3.22 3.24 1u7uA1 ARG 405 HD3 -0.06 -0.11 -0.04 -0.04 3.22 2.97