============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. PHE 5 1.000 -8.676 49.825 30.977 -99.200 -91.000 TYR 23 0.840 19.163 50.087 20.825 -99.200 -91.000 HIS 26 0.900 18.390 41.011 10.857 -99.200 -91.000 PHE 35 1.000 12.179 41.549 18.729 -99.200 -91.000 HIS 36 0.900 12.463 45.943 14.314 -99.200 -91.000 HIS 38 0.900 8.577 45.347 20.652 -99.200 -91.000 TYR 39 0.840 7.143 48.376 17.643 -99.200 -91.000 TRP 71 1.040 17.801 56.667 5.807 -99.200 -91.000 TRP6 71 1.020 18.283 55.292 7.673 -99.200 -91.000 HIS 75 0.900 14.104 53.523 5.941 -99.200 -91.000 PHE 79 1.000 8.496 52.600 9.839 -99.200 -91.000 HIS 99 0.900 20.330 63.860 13.660 -99.200 -91.000 PHE 111 1.000 27.206 65.844 10.890 -99.200 -91.000 PHE 118 1.000 25.852 61.453 27.230 -99.200 -91.000 PHE 139 1.000 13.685 65.872 13.152 -99.200 -91.000 PHE 151 1.000 3.996 54.881 11.606 -99.200 -91.000 HIS 157 0.900 13.543 61.190 21.495 -99.200 -91.000 HIS 160 0.900 14.332 60.140 26.660 -99.200 -91.000 TYR 162 0.840 18.779 60.260 21.988 -99.200 -91.000 HIS 165 0.900 17.500 67.452 26.405 -99.200 -91.000 PHE 167 1.000 20.504 72.613 17.040 -99.200 -91.000 HIS 174 0.900 28.650 76.126 25.361 -99.200 -91.000 TYR 179 0.840 18.772 77.397 13.276 -99.200 -91.000 TYR 187 0.840 9.990 76.521 20.625 -99.200 -91.000 PHE 189 1.000 17.009 71.244 14.703 -99.200 -91.000 TRP 201 1.040 0.941 64.651 11.314 -99.200 -91.000 TRP6 201 1.020 -0.164 62.658 10.688 -99.200 -91.000 PHE 206 1.000 0.477 62.341 20.934 -99.200 -91.000 TYR 214 0.840 16.063 65.248 36.565 -99.200 -91.000 HIS 224 0.900 11.953 71.291 28.836 -99.200 -91.000 PHE 227 1.000 12.334 75.654 25.716 -99.200 -91.000 TRP 230 1.040 7.264 80.755 23.020 -99.200 -91.000 TRP6 230 1.020 9.580 80.786 23.513 -99.200 -91.000 HIS 247 0.900 26.692 59.839 31.766 -99.200 -91.000 PHE 253 1.000 9.810 59.903 42.852 -99.200 -91.000 TYR 256 0.840 11.633 59.017 37.072 -99.200 -91.000 PHE 260 1.000 9.994 66.845 35.593 -99.200 -91.000 PHE 294 1.000 3.042 58.705 25.904 -99.200 -91.000 PHE 304 1.000 -1.664 39.611 25.430 -99.200 -91.000 PHE 305 1.000 -0.171 48.239 32.639 -99.200 -91.000 TYR 323 0.840 -4.978 35.909 22.233 -99.200 -91.000 TRP 327 1.040 -7.040 38.233 27.055 -99.200 -91.000 TRP6 327 1.020 -6.859 40.564 26.701 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z42A1 ALA 2 HA 0.04 -0.09 0.21 -0.75 4.34 3.74 1z42A1 ALA 2 HB3 0.05 0.01 -0.01 -0.04 1.41 1.42 1z42A1 ARG 3 H 0.11 0.08 0.06 -0.55 8.46 8.16 1z42A1 ARG 3 HA 0.06 0.08 0.50 -0.75 4.34 4.22 1z42A1 ARG 3 HB2 0.30 -0.02 0.05 -0.04 1.90 2.19 1z42A1 ARG 3 HB3 0.11 -0.12 0.05 -0.04 1.80 1.80 1z42A1 ARG 3 HG2 0.10 0.02 0.04 -0.04 1.67 1.79 1z42A1 ARG 3 HG3 0.14 0.02 0.00 -0.04 1.67 1.80 1z42A1 ARG 3 HD2 0.06 -0.09 0.04 -0.04 3.22 3.19 1z42A1 ARG 3 HD3 0.05 0.03 -0.08 -0.04 3.22 3.18 1z42A1 LYS 4 H 0.03 0.13 0.18 -0.55 8.42 8.20 1z42A1 LYS 4 HA 0.02 0.19 0.37 -0.75 4.32 4.14 1z42A1 LYS 4 HB2 0.01 0.02 0.14 -0.04 1.87 2.00 1z42A1 LYS 4 HB3 -0.00 -0.08 0.08 -0.04 1.79 1.75 1z42A1 LYS 4 HG2 -0.00 0.02 -0.10 -0.04 1.46 1.34 1z42A1 LYS 4 HG3 0.01 0.06 0.06 -0.04 1.46 1.55 1z42A1 LYS 4 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 1z42A1 LYS 4 HD3 0.01 -0.11 -0.37 -0.04 1.68 1.16 1z42A1 LYS 4 HE2 0.01 0.03 -0.01 -0.04 2.99 2.97 1z42A1 LYS 4 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.95 1z42A1 LEU 5 H -0.05 0.01 -0.20 -0.55 8.37 7.58 1z42A1 LEU 5 HA -0.17 0.09 0.30 -0.75 4.35 3.81 1z42A1 LEU 5 HB2 -0.17 -0.02 -0.05 -0.04 1.64 1.35 1z42A1 LEU 5 HB3 -0.45 0.01 -0.09 -0.04 1.64 1.07 1z42A1 LEU 5 HG -0.96 0.02 -0.16 -0.04 1.64 0.50 1z42A1 LEU 5 HD13 -0.14 -0.00 -0.12 -0.04 0.93 0.63 1z42A1 LEU 5 HD23 -0.23 0.00 -0.11 -0.04 0.89 0.51 1z42A1 PHE 6 H 0.03 0.24 -0.62 -0.55 8.34 7.44 1z42A1 PHE 6 HA 0.01 0.12 0.94 -0.75 4.62 4.94 1z42A1 PHE 6 HB2 0.00 -0.04 0.05 -0.04 3.15 3.13 1z42A1 PHE 6 HB3 0.01 0.07 0.19 -0.04 3.06 3.28 1z42A1 PHE 6 HD2 -0.00 0.02 -0.07 -0.04 7.28 7.20 1z42A1 PHE 6 HE2 -0.04 -0.00 -0.17 -0.04 7.38 7.13 1z42A1 PHE 6 HZ -0.13 0.02 -0.09 -0.04 7.32 7.08 1z42A1 THR 7 H 0.02 0.42 -0.30 -0.55 8.28 7.87 1z42A1 THR 7 HA 0.06 0.11 0.80 -0.75 4.39 4.61 1z42A1 THR 7 HB 0.03 -0.03 0.04 -0.04 4.32 4.33 1z42A1 THR 7 HG23 0.04 -0.02 -0.10 -0.04 1.22 1.11 1z42A1 PRO 8 HA 0.03 0.25 0.31 -0.51 4.44 4.52 1z42A1 PRO 8 HB2 0.03 -0.05 -0.06 -0.04 2.28 2.16 1z42A1 PRO 8 HB3 0.03 0.03 0.08 -0.04 2.02 2.12 1z42A1 PRO 8 HG2 0.03 -0.05 -0.01 -0.04 2.03 1.96 1z42A1 PRO 8 HG3 0.03 -0.03 0.04 -0.04 2.03 2.02 1z42A1 PRO 8 HD2 0.04 -0.00 0.22 -0.04 3.68 3.90 1z42A1 PRO 8 HD3 0.05 0.20 0.20 -0.04 3.65 4.06 1z42A1 ILE 9 H 0.03 0.46 0.22 -0.55 8.25 8.41 1z42A1 ILE 9 HA 0.03 0.08 0.63 -0.75 4.18 4.16 1z42A1 ILE 9 HB 0.03 0.14 -0.16 -0.04 1.89 1.85 1z42A1 ILE 9 HG12 0.04 0.00 -0.31 -0.04 1.49 1.18 1z42A1 ILE 9 HG13 0.03 -0.02 0.05 -0.04 1.21 1.23 1z42A1 ILE 9 HG23 0.04 -0.01 -0.10 -0.04 0.93 0.82 1z42A1 ILE 9 HD13 0.03 -0.00 -0.09 -0.04 0.88 0.78 1z42A1 THR 10 H 0.03 0.19 0.10 -0.55 8.28 8.05 1z42A1 THR 10 HA 0.04 0.20 0.99 -0.75 4.39 4.86 1z42A1 THR 10 HB 0.02 -0.05 0.08 -0.04 4.32 4.33 1z42A1 THR 10 HG23 0.02 0.01 -0.22 -0.04 1.22 0.98 1z42A1 ILE 11 H 0.06 0.31 0.05 -0.55 8.25 8.12 1z42A1 ILE 11 HA 0.06 0.15 0.82 -0.75 4.18 4.46 1z42A1 ILE 11 HB 0.15 -0.00 0.07 -0.04 1.89 2.06 1z42A1 ILE 11 HG12 0.09 0.10 -0.15 -0.04 1.49 1.49 1z42A1 ILE 11 HG13 0.10 -0.06 -0.50 -0.04 1.21 0.70 1z42A1 ILE 11 HG23 0.20 -0.00 -0.13 -0.04 0.93 0.96 1z42A1 ILE 11 HD13 0.22 -0.01 -0.19 -0.04 0.88 0.86 1z42A1 LYS 12 H 0.03 0.16 0.06 -0.55 8.42 8.11 1z42A1 LYS 12 HA -0.01 0.04 0.31 -0.75 4.32 3.90 1z42A1 LYS 12 HB2 -0.01 0.26 0.08 -0.04 1.87 2.16 1z42A1 LYS 12 HB3 -0.08 -0.09 0.25 -0.04 1.79 1.83 1z42A1 LYS 12 HG2 0.03 -0.08 -0.17 -0.04 1.46 1.21 1z42A1 LYS 12 HG3 -0.04 0.06 -0.31 -0.04 1.46 1.13 1z42A1 LYS 12 HD2 -0.07 0.07 0.05 -0.04 1.69 1.69 1z42A1 LYS 12 HD3 -0.02 -0.07 0.06 -0.04 1.68 1.61 1z42A1 LYS 12 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.93 1z42A1 LYS 12 HE3 -0.03 0.14 -0.03 -0.04 2.99 3.03 1z42A1 ASP 13 H -0.06 0.14 0.17 -0.55 8.40 8.11 1z42A1 ASP 13 HA -0.02 0.16 0.58 -0.75 4.63 4.59 1z42A1 ASP 13 HB2 -0.04 -0.00 0.11 -0.04 2.71 2.74 1z42A1 ASP 13 HB3 -0.06 -0.04 0.04 -0.04 2.70 2.60 1z42A1 THR 15 HA 0.03 0.02 0.38 -0.75 4.39 4.07 1z42A1 THR 15 HB 0.01 -0.02 0.08 -0.04 4.32 4.35 1z42A1 THR 15 HG23 0.02 -0.02 -0.31 -0.04 1.22 0.87 1z42A1 LEU 16 H 0.04 0.54 0.30 -0.55 8.37 8.70 1z42A1 LEU 16 HA 0.03 0.15 0.79 -0.75 4.35 4.57 1z42A1 LEU 16 HB2 0.04 -0.01 0.11 -0.04 1.64 1.75 1z42A1 LEU 16 HB3 0.03 0.02 0.07 -0.04 1.64 1.72 1z42A1 LEU 16 HG 0.07 0.01 -0.02 -0.04 1.64 1.66 1z42A1 LEU 16 HD13 0.09 -0.02 -0.14 -0.04 0.93 0.82 1z42A1 LEU 16 HD23 0.04 0.02 -0.16 -0.04 0.89 0.75 1z42A1 LYS 17 H 0.03 0.22 0.22 -0.55 8.42 8.34 1z42A1 LYS 17 HA 0.04 0.06 0.48 -0.75 4.32 4.14 1z42A1 LYS 17 HB2 0.05 -0.03 0.11 -0.04 1.87 1.95 1z42A1 LYS 17 HB3 0.03 0.03 0.12 -0.04 1.79 1.93 1z42A1 LYS 17 HG2 0.04 0.01 0.16 -0.04 1.46 1.63 1z42A1 LYS 17 HG3 0.07 -0.03 -0.12 -0.04 1.46 1.34 1z42A1 LYS 17 HD2 0.03 -0.10 0.01 -0.04 1.69 1.59 1z42A1 LYS 17 HD3 0.01 0.06 0.08 -0.04 1.68 1.79 1z42A1 LYS 17 HE2 0.02 0.11 -0.16 -0.04 2.99 2.92 1z42A1 LYS 17 HE3 0.05 -0.01 -0.12 -0.04 2.99 2.86 1z42A1 ASN 18 H 0.04 0.13 -0.08 -0.55 8.53 8.08 1z42A1 ASN 18 HA 0.03 0.23 0.27 -0.75 4.76 4.54 1z42A1 ASN 18 HB2 -0.09 0.16 0.31 -0.04 2.88 3.22 1z42A1 ASN 18 HB3 0.22 0.12 -0.04 -0.04 2.79 3.05 1z42A1 ASN 18 HD21 0.14 0.41 0.11 -0.04 7.03 7.64 1z42A1 ASN 18 HD22 0.21 0.03 -0.07 -0.04 7.74 7.88 1z42A1 ARG 19 H -0.12 0.71 0.25 -0.55 8.46 8.74 1z42A1 ARG 19 HA -0.01 0.19 0.72 -0.75 4.34 4.48 1z42A1 ARG 19 HB2 -0.07 -0.11 0.10 -0.04 1.90 1.78 1z42A1 ARG 19 HB3 -0.01 -0.05 0.24 -0.04 1.80 1.94 1z42A1 ARG 19 HG2 -0.05 0.12 0.06 -0.04 1.67 1.76 1z42A1 ARG 19 HG3 -0.02 -0.06 -0.02 -0.04 1.67 1.53 1z42A1 ARG 19 HD2 0.01 0.03 -0.00 -0.04 3.22 3.21 1z42A1 ARG 19 HD3 0.00 -0.06 -0.35 -0.04 3.22 2.77 1z42A1 ILE 20 H -0.05 0.09 -0.25 -0.55 8.25 7.50 1z42A1 ILE 20 HA 0.01 0.21 0.79 -0.75 4.18 4.43 1z42A1 ILE 20 HB 0.05 -0.09 0.15 -0.04 1.89 1.96 1z42A1 ILE 20 HG12 0.01 0.01 -0.06 -0.04 1.49 1.40 1z42A1 ILE 20 HG13 -0.20 0.03 -0.01 -0.04 1.21 0.98 1z42A1 ILE 20 HG23 0.18 -0.00 -0.11 -0.04 0.93 0.96 1z42A1 ILE 20 HD13 -0.03 0.00 -0.08 -0.04 0.88 0.73 1z42A1 VAL 21 H -0.07 0.67 0.31 -0.55 8.24 8.60 1z42A1 VAL 21 HA -0.12 0.37 0.87 -0.75 4.13 4.50 1z42A1 VAL 21 HB -0.93 -0.08 -0.14 -0.04 2.12 0.92 1z42A1 VAL 21 HG13 -0.67 0.01 -0.16 -0.04 0.97 0.11 1z42A1 VAL 21 HG23 -0.28 0.02 -0.38 -0.04 0.95 0.27 1z42A1 SER 23 HA 0.33 -0.10 0.02 -0.75 4.49 3.99 1z42A1 SER 23 HB2 0.24 -0.11 -0.26 -0.04 3.95 3.78 1z42A1 SER 23 HB3 0.16 -0.07 -0.12 -0.04 3.93 3.86 1z42A1 PRO 24 HA 0.16 0.35 0.15 -0.51 4.44 4.59 1z42A1 PRO 24 HB2 0.07 -0.12 -0.10 -0.04 2.28 2.09 1z42A1 PRO 24 HB3 0.06 0.14 -0.28 -0.04 2.02 1.89 1z42A1 PRO 24 HG2 0.08 -0.02 -0.08 -0.04 2.03 1.97 1z42A1 PRO 24 HG3 0.03 -0.03 -0.13 -0.04 2.03 1.86 1z42A1 PRO 24 HD2 0.28 0.03 -0.02 -0.04 3.68 3.93 1z42A1 PRO 24 HD3 0.24 0.09 -0.06 -0.04 3.65 3.88 1z42A1 CYS 26 HA -0.08 -0.05 0.19 -0.75 4.58 3.88 1z42A1 CYS 26 HB2 -0.16 0.02 0.03 -0.04 2.97 2.81 1z42A1 CYS 26 HB3 -1.09 0.05 -0.14 -0.04 2.97 1.74 1z42A1 TYR 28 HA 0.06 -0.06 -0.02 -0.75 4.56 3.79 1z42A1 TYR 28 HB2 -0.02 0.05 0.14 -0.04 3.06 3.18 1z42A1 TYR 28 HB3 0.01 -0.06 0.08 -0.04 2.98 2.97 1z42A1 TYR 28 HD2 0.02 -0.04 -0.02 -0.04 7.15 7.07 1z42A1 TYR 28 HE2 0.04 0.02 -0.07 -0.04 6.85 6.80 1z42A1 SER 29 H 0.12 0.15 0.12 -0.55 8.46 8.31 1z42A1 SER 29 HA 0.02 0.23 1.00 -0.75 4.49 4.98 1z42A1 SER 29 HB2 -0.43 -0.00 0.03 -0.04 3.95 3.51 1z42A1 SER 29 HB3 -0.20 -0.11 0.18 -0.04 3.93 3.75 1z42A1 SER 30 H 0.17 0.69 0.01 -0.55 8.46 8.79 1z42A1 SER 30 HA 0.12 0.14 0.65 -0.75 4.49 4.64 1z42A1 SER 30 HB2 0.06 0.04 -0.18 -0.04 3.95 3.83 1z42A1 SER 30 HB3 0.07 0.04 -0.08 -0.04 3.93 3.92 1z42A1 HIS 31 H 0.18 0.45 -0.14 -0.55 8.41 8.36 1z42A1 HIS 31 HA 0.04 0.11 0.27 -0.75 4.63 4.29 1z42A1 HIS 31 HB2 0.02 0.01 0.06 -0.04 3.26 3.32 1z42A1 HIS 31 HB3 0.01 0.05 0.06 -0.04 3.20 3.28 1z42A1 HIS 31 HD2 0.02 0.01 -0.15 -0.04 6.97 6.81 1z42A1 HIS 31 HE1 0.05 -0.03 0.07 -0.04 7.75 7.80 1z42A1 GLU 32 H -0.36 0.07 -0.34 -0.55 8.60 7.43 1z42A1 GLU 32 HA -0.02 0.15 0.56 -0.75 4.29 4.23 1z42A1 GLU 32 HB2 -0.13 -0.10 -0.01 -0.04 2.09 1.82 1z42A1 GLU 32 HB3 -0.05 0.04 0.11 -0.04 1.99 2.04 1z42A1 GLU 32 HG2 -0.56 -0.05 -0.01 -0.04 2.34 1.68 1z42A1 GLU 32 HG3 -0.14 0.03 0.00 -0.04 2.34 2.19 1z42A1 LYS 33 H 0.01 0.49 -0.31 -0.55 8.42 8.06 1z42A1 LYS 33 HA 0.08 0.44 0.46 -0.75 4.32 4.55 1z42A1 LYS 33 HB2 0.06 0.12 0.01 -0.04 1.87 2.01 1z42A1 LYS 33 HB3 0.07 -0.07 0.24 -0.04 1.79 1.99 1z42A1 LYS 33 HG2 0.06 0.04 -0.06 -0.04 1.46 1.45 1z42A1 LYS 33 HG3 0.05 0.10 -0.34 -0.04 1.46 1.24 1z42A1 LYS 33 HD2 0.04 -0.01 -0.05 -0.04 1.69 1.63 1z42A1 LYS 33 HD3 0.04 -0.07 0.00 -0.04 1.68 1.62 1z42A1 LYS 33 HE2 0.05 0.06 -0.02 -0.04 2.99 3.04 1z42A1 LYS 33 HE3 0.03 -0.06 -0.01 -0.04 2.99 2.91 1z42A1 ASP 34 H 0.03 -0.04 -0.36 -0.55 8.40 7.48 1z42A1 ASP 34 HA 0.23 0.25 0.85 -0.75 4.63 5.21 1z42A1 ASP 34 HB2 0.03 -0.03 0.10 -0.04 2.71 2.78 1z42A1 ASP 34 HB3 0.05 0.12 -0.06 -0.04 2.70 2.77 1z42A1 GLY 35 H 0.08 0.18 -0.13 -0.55 8.43 8.01 1z42A1 GLY 35 HA2 -0.06 0.45 0.35 -0.51 4.01 4.24 1z42A1 GLY 35 HA3 -0.41 0.00 0.36 -0.51 4.01 3.44 1z42A1 LYS 36 H -0.08 -0.09 -0.44 -0.55 8.42 7.25 1z42A1 LYS 36 HA -0.24 0.16 0.69 -0.75 4.32 4.19 1z42A1 LYS 36 HB2 -0.10 -0.08 -0.01 -0.04 1.87 1.64 1z42A1 LYS 36 HB3 -0.12 0.07 0.07 -0.04 1.79 1.77 1z42A1 LYS 36 HG2 -0.05 0.03 -0.08 -0.04 1.46 1.31 1z42A1 LYS 36 HG3 -0.06 0.05 -0.16 -0.04 1.46 1.25 1z42A1 LYS 36 HD2 -0.08 -0.03 -0.03 -0.04 1.69 1.51 1z42A1 LYS 36 HD3 -0.10 0.02 0.01 -0.04 1.68 1.56 1z42A1 LYS 36 HE2 -0.19 0.10 -0.10 -0.04 2.99 2.76 1z42A1 LYS 36 HE3 -0.15 -0.01 -0.06 -0.04 2.99 2.73 1z42A1 LEU 37 H -0.29 0.08 0.17 -0.55 8.37 7.79 1z42A1 LEU 37 HA -0.40 0.07 0.49 -0.75 4.35 3.76 1z42A1 LEU 37 HB2 -0.17 -0.04 0.07 -0.04 1.64 1.45 1z42A1 LEU 37 HB3 -0.05 0.07 0.05 -0.04 1.64 1.66 1z42A1 LEU 37 HG -0.60 0.00 0.04 -0.04 1.64 1.04 1z42A1 LEU 37 HD13 -0.18 -0.03 -0.19 -0.04 0.93 0.49 1z42A1 LEU 37 HD23 -0.14 0.01 0.03 -0.04 0.89 0.75 1z42A1 THR 38 H 0.42 0.13 0.22 -0.55 8.28 8.50 1z42A1 THR 38 HA 0.12 0.25 0.85 -0.75 4.39 4.86 1z42A1 THR 38 HB 0.28 0.03 0.20 -0.04 4.32 4.79 1z42A1 THR 38 HG23 0.17 0.05 -0.06 -0.04 1.22 1.35 1z42A1 PRO 39 HA 0.09 0.13 0.43 -0.51 4.44 4.58 1z42A1 PRO 39 HB2 0.10 -0.00 0.08 -0.04 2.28 2.42 1z42A1 PRO 39 HB3 0.07 0.07 0.10 -0.04 2.02 2.22 1z42A1 PRO 39 HG2 0.08 0.04 0.10 -0.04 2.03 2.21 1z42A1 PRO 39 HG3 0.07 0.07 0.08 -0.04 2.03 2.20 1z42A1 PRO 39 HD2 0.16 0.09 0.24 -0.04 3.68 4.13 1z42A1 PRO 39 HD3 0.11 0.15 0.21 -0.04 3.65 4.08 1z42A1 PHE 40 H 0.24 0.03 -0.23 -0.55 8.34 7.82 1z42A1 PHE 40 HA 0.01 0.10 0.39 -0.75 4.62 4.37 1z42A1 PHE 40 HB2 -0.04 0.00 0.09 -0.04 3.15 3.15 1z42A1 PHE 40 HB3 -0.12 -0.07 0.07 -0.04 3.06 2.90 1z42A1 PHE 40 HD2 -0.28 -0.04 -0.12 -0.04 7.28 6.80 1z42A1 PHE 40 HE2 -0.26 0.02 -0.08 -0.04 7.38 7.02 1z42A1 PHE 40 HZ -0.19 0.05 -0.06 -0.04 7.32 7.08 1z42A1 HIS 41 H 0.23 0.01 -0.19 -0.55 8.41 7.91 1z42A1 HIS 41 HA -0.05 0.06 0.27 -0.75 4.63 4.16 1z42A1 HIS 41 HB2 0.14 0.07 0.20 -0.04 3.26 3.62 1z42A1 HIS 41 HB3 0.30 0.03 0.13 -0.04 3.20 3.62 1z42A1 HIS 41 HD2 0.24 0.04 0.02 -0.04 6.97 7.23 1z42A1 HIS 41 HE1 0.08 0.05 -0.50 -0.04 7.75 7.33 1z42A1 ALA 43 HA -0.00 -0.10 0.33 -0.75 4.34 3.81 1z42A1 ALA 43 HB3 -0.06 -0.01 0.07 -0.04 1.41 1.37 1z42A1 HIS 44 H -0.29 0.71 -0.67 -0.55 8.41 7.62 1z42A1 HIS 44 HA -0.30 0.00 0.40 -0.75 4.63 3.98 1z42A1 HIS 44 HB2 -1.16 -0.02 0.06 -0.04 3.26 2.10 1z42A1 HIS 44 HB3 -0.64 0.04 0.18 -0.04 3.20 2.74 1z42A1 HIS 44 HD2 -0.15 -0.01 -0.00 -0.04 6.97 6.76 1z42A1 HIS 44 HE1 -0.33 0.00 -0.05 -0.04 7.75 7.33 1z42A1 TYR 45 H -0.01 0.60 0.23 -0.55 8.29 8.56 1z42A1 TYR 45 HA -0.19 0.13 0.57 -0.75 4.56 4.31 1z42A1 TYR 45 HB2 0.06 0.04 0.12 -0.04 3.06 3.24 1z42A1 TYR 45 HB3 0.03 0.00 -0.05 -0.04 2.98 2.92 1z42A1 TYR 45 HD2 0.11 0.06 0.03 -0.04 7.15 7.30 1z42A1 TYR 45 HE2 0.24 0.02 0.02 -0.04 6.85 7.09 1z42A1 ILE 46 H 0.10 0.18 -0.09 -0.55 8.25 7.89 1z42A1 ILE 46 HA 0.06 0.08 0.36 -0.75 4.18 3.93 1z42A1 ILE 46 HB 0.04 0.06 0.04 -0.04 1.89 1.99 1z42A1 ILE 46 HG12 0.04 0.04 -0.12 -0.04 1.49 1.40 1z42A1 ILE 46 HG13 0.09 -0.05 -0.05 -0.04 1.21 1.16 1z42A1 ILE 46 HG23 0.02 0.01 -0.09 -0.04 0.93 0.83 1z42A1 ILE 46 HD13 0.03 0.01 -0.06 -0.04 0.88 0.82 1z42A1 SER 47 H 0.02 0.51 -0.34 -0.55 8.46 8.10 1z42A1 SER 47 HA 0.16 -0.02 0.43 -0.75 4.49 4.31 1z42A1 SER 47 HB2 0.14 -0.09 0.04 -0.04 3.95 4.00 1z42A1 SER 47 HB3 0.06 0.02 0.12 -0.04 3.93 4.09 1z42A1 ARG 48 H 0.05 0.38 -0.27 -0.55 8.46 8.07 1z42A1 ARG 48 HA 0.24 0.15 0.56 -0.75 4.34 4.54 1z42A1 ARG 48 HB2 0.05 0.14 0.15 -0.04 1.90 2.20 1z42A1 ARG 48 HB3 0.10 -0.06 0.04 -0.04 1.80 1.84 1z42A1 ARG 48 HG2 0.04 -0.01 0.06 -0.04 1.67 1.71 1z42A1 ARG 48 HG3 0.13 0.08 0.17 -0.04 1.67 2.01 1z42A1 ARG 48 HD2 0.00 -0.18 -0.02 -0.04 3.22 2.98 1z42A1 ARG 48 HD3 -0.22 0.22 0.16 -0.04 3.22 3.33 1z42A1 ALA 49 H 0.08 0.26 -0.34 -0.55 8.40 7.85 1z42A1 ALA 49 HA 0.04 0.12 0.47 -0.75 4.34 4.21 1z42A1 ALA 49 HB3 0.02 0.05 0.13 -0.04 1.41 1.57 1z42A1 ILE 50 H 0.05 0.52 0.01 -0.55 8.25 8.27 1z42A1 ILE 50 HA -0.16 0.04 0.47 -0.75 4.18 3.78 1z42A1 ILE 50 HB 0.15 0.15 0.17 -0.04 1.89 2.31 1z42A1 ILE 50 HG12 -0.11 -0.06 0.07 -0.04 1.49 1.34 1z42A1 ILE 50 HG13 -0.01 0.17 0.10 -0.04 1.21 1.43 1z42A1 ILE 50 HG23 -0.24 -0.04 -0.05 -0.04 0.93 0.56 1z42A1 ILE 50 HD13 0.06 -0.04 -0.03 -0.04 0.88 0.83 1z42A1 GLY 51 H 0.12 0.22 -0.63 -0.55 8.43 7.60 1z42A1 GLY 51 HA2 -0.42 -0.06 0.37 -0.51 4.01 3.40 1z42A1 GLY 51 HA3 0.20 0.07 0.30 -0.51 4.01 4.08 1z42A1 GLN 52 H -0.01 0.50 -0.81 -0.55 8.47 7.61 1z42A1 GLN 52 HA 0.02 0.18 0.18 -0.75 4.36 3.99 1z42A1 GLN 52 HB2 0.24 0.05 0.05 -0.04 2.15 2.44 1z42A1 GLN 52 HB3 0.12 -0.05 0.12 -0.04 2.02 2.16 1z42A1 GLN 52 HG2 -0.06 -0.04 -0.35 -0.04 2.40 1.91 1z42A1 GLN 52 HG3 0.11 0.11 -0.07 -0.04 2.39 2.49 1z42A1 GLN 52 HE21 -0.20 0.02 0.04 -0.04 6.97 6.79 1z42A1 GLN 52 HE22 -0.30 0.32 0.05 -0.04 7.69 7.73 1z42A1 VAL 53 H 0.10 0.45 -0.10 -0.55 8.24 8.14 1z42A1 VAL 53 HA 0.12 -0.06 0.46 -0.75 4.13 3.89 1z42A1 VAL 53 HB 0.08 0.01 -0.11 -0.04 2.12 2.07 1z42A1 VAL 53 HG13 0.05 -0.06 -0.29 -0.04 0.97 0.63 1z42A1 VAL 53 HG23 0.15 0.01 -0.03 -0.04 0.95 1.04 1z42A1 GLY 54 H 0.06 0.07 0.19 -0.55 8.43 8.21 1z42A1 GLY 54 HA2 0.04 0.04 0.41 -0.51 4.01 3.99 1z42A1 GLY 54 HA3 0.03 0.05 0.38 -0.51 4.01 3.97 1z42A1 LEU 55 H -0.00 0.40 0.03 -0.55 8.37 8.24 1z42A1 LEU 55 HA 0.00 0.29 0.82 -0.75 4.35 4.70 1z42A1 LEU 55 HB2 0.01 0.07 -0.23 -0.04 1.64 1.45 1z42A1 LEU 55 HB3 -0.05 -0.03 -0.08 -0.04 1.64 1.44 1z42A1 LEU 55 HG -0.04 -0.09 -0.58 -0.04 1.64 0.88 1z42A1 LEU 55 HD13 -0.02 0.03 -0.41 -0.04 0.93 0.49 1z42A1 LEU 55 HD23 0.06 -0.01 -0.27 -0.04 0.89 0.62 1z42A1 ILE 56 H 0.00 0.65 0.21 -0.55 8.25 8.56 1z42A1 ILE 56 HA 0.03 0.14 0.88 -0.75 4.18 4.48 1z42A1 ILE 56 HB 0.02 0.02 0.10 -0.04 1.89 2.00 1z42A1 ILE 56 HG12 0.08 0.02 -0.14 -0.04 1.49 1.40 1z42A1 ILE 56 HG13 0.04 0.04 -0.38 -0.04 1.21 0.88 1z42A1 ILE 56 HG23 0.10 -0.02 -0.22 -0.04 0.93 0.75 1z42A1 ILE 56 HD13 0.07 0.01 -0.20 -0.04 0.88 0.73 1z42A1 ILE 57 H 0.03 0.27 -0.01 -0.55 8.25 7.99 1z42A1 ILE 57 HA -0.03 0.10 0.75 -0.75 4.18 4.24 1z42A1 ILE 57 HB 0.10 0.01 -0.10 -0.04 1.89 1.85 1z42A1 ILE 57 HG12 -0.04 0.03 -0.27 -0.04 1.49 1.18 1z42A1 ILE 57 HG13 0.20 -0.02 -0.23 -0.04 1.21 1.11 1z42A1 ILE 57 HG23 0.01 0.02 -0.39 -0.04 0.93 0.53 1z42A1 ILE 57 HD13 -0.02 0.01 -0.37 -0.04 0.88 0.45 1z42A1 VAL 58 H -0.11 0.80 0.26 -0.55 8.24 8.64 1z42A1 VAL 58 HA -0.23 0.02 0.46 -0.75 4.13 3.62 1z42A1 VAL 58 HB -0.25 -0.05 0.24 -0.04 2.12 2.02 1z42A1 VAL 58 HG13 -0.01 0.03 -0.04 -0.04 0.97 0.90 1z42A1 VAL 58 HG23 -0.29 0.03 0.03 -0.04 0.95 0.68 1z42A1 GLU 59 H 0.30 0.07 0.18 -0.55 8.60 8.60 1z42A1 GLU 59 HA 0.11 -0.03 0.36 -0.75 4.29 3.98 1z42A1 GLU 59 HB2 0.07 0.06 0.15 -0.04 2.09 2.33 1z42A1 GLU 59 HB3 0.24 0.07 0.24 -0.04 1.99 2.50 1z42A1 GLU 59 HG2 0.22 -0.09 0.03 -0.04 2.34 2.47 1z42A1 GLU 59 HG3 0.08 0.11 -0.23 -0.04 2.34 2.25 1z42A1 ALA 60 H 0.06 0.12 0.02 -0.55 8.40 8.05 1z42A1 ALA 60 HA 0.04 0.14 0.32 -0.75 4.34 4.08 1z42A1 ALA 60 HB3 0.08 -0.02 0.01 -0.04 1.41 1.43 1z42A1 SER 61 H -0.04 0.68 0.30 -0.55 8.46 8.86 1z42A1 SER 61 HA -0.01 0.23 0.79 -0.75 4.49 4.74 1z42A1 SER 61 HB2 -0.15 0.01 -0.00 -0.04 3.95 3.77 1z42A1 SER 61 HB3 -0.05 -0.08 -0.34 -0.04 3.93 3.42 1z42A1 ALA 62 H 0.05 0.43 0.16 -0.55 8.40 8.49 1z42A1 ALA 62 HA -0.05 0.25 0.36 -0.75 4.34 4.15 1z42A1 ALA 62 HB3 0.11 0.01 -0.08 -0.04 1.41 1.40 1z42A1 VAL 63 H -0.16 0.53 0.33 -0.55 8.24 8.39 1z42A1 VAL 63 HA -0.01 0.14 0.49 -0.75 4.13 4.00 1z42A1 VAL 63 HB -0.32 0.10 -0.08 -0.04 2.12 1.78 1z42A1 VAL 63 HG13 -0.62 0.02 0.00 -0.04 0.97 0.33 1z42A1 VAL 63 HG23 -0.56 0.03 -0.11 -0.04 0.95 0.26 1z42A1 ASN 64 H -0.09 0.16 -0.18 -0.55 8.53 7.88 1z42A1 ASN 64 HA -0.16 0.23 0.58 -0.75 4.76 4.65 1z42A1 ASN 64 HB2 -0.04 0.16 -0.12 -0.04 2.88 2.84 1z42A1 ASN 64 HB3 -0.14 -0.09 -0.02 -0.04 2.79 2.51 1z42A1 ASN 64 HD21 -0.12 0.00 -0.01 -0.04 7.03 6.86 1z42A1 ASN 64 HD22 -0.07 0.08 0.01 -0.04 7.74 7.72 1z42A1 PRO 65 HA -1.39 0.09 0.38 -0.51 4.44 3.01 1z42A1 PRO 65 HB2 -0.58 0.09 -0.03 -0.04 2.28 1.72 1z42A1 PRO 65 HB3 -1.59 0.06 0.07 -0.04 2.02 0.52 1z42A1 PRO 65 HG2 -0.44 -0.01 0.07 -0.04 2.03 1.61 1z42A1 PRO 65 HG3 -0.58 0.09 0.05 -0.04 2.03 1.55 1z42A1 PRO 65 HD2 -0.50 0.14 0.20 -0.04 3.68 3.48 1z42A1 PRO 65 HD3 -1.75 0.16 0.10 -0.04 3.65 2.11 1z42A1 GLN 66 H -0.29 0.12 -0.27 -0.55 8.47 7.48 1z42A1 GLN 66 HA -0.13 0.20 0.52 -0.75 4.36 4.19 1z42A1 GLN 66 HB2 -0.03 -0.03 0.03 -0.04 2.15 2.08 1z42A1 GLN 66 HB3 0.08 -0.05 -0.03 -0.04 2.02 1.98 1z42A1 GLN 66 HG2 0.24 0.08 0.05 -0.04 2.40 2.73 1z42A1 GLN 66 HG3 0.09 -0.05 0.17 -0.04 2.39 2.56 1z42A1 GLN 66 HE21 -0.03 0.32 -0.28 -0.04 6.97 6.94 1z42A1 GLN 66 HE22 -0.04 0.30 -0.35 -0.04 7.69 7.56 1z42A1 GLY 67 H -0.36 0.55 -0.60 -0.55 8.43 7.47 1z42A1 GLY 67 HA2 -0.71 0.11 0.77 -0.51 4.01 3.68 1z42A1 GLY 67 HA3 -1.00 -0.06 0.37 -0.51 4.01 2.81 1z42A1 ARG 68 H -0.20 0.32 -0.28 -0.55 8.46 7.75 1z42A1 ARG 68 HA -0.07 0.01 0.52 -0.75 4.34 4.05 1z42A1 ARG 68 HB2 -0.07 0.14 -0.03 -0.04 1.90 1.91 1z42A1 ARG 68 HB3 0.02 0.09 -0.02 -0.04 1.80 1.85 1z42A1 ARG 68 HG2 0.14 -0.01 -0.00 -0.04 1.67 1.76 1z42A1 ARG 68 HG3 -0.02 -0.07 0.01 -0.04 1.67 1.54 1z42A1 ARG 68 HD2 0.14 0.04 -0.00 -0.04 3.22 3.35 1z42A1 ARG 68 HD3 0.46 -0.03 -0.14 -0.04 3.22 3.47 1z42A1 ILE 69 H -0.02 0.10 0.16 -0.55 8.25 7.95 1z42A1 ILE 69 HA 0.00 0.15 0.55 -0.75 4.18 4.13 1z42A1 ILE 69 HB 0.14 -0.06 0.14 -0.04 1.89 2.07 1z42A1 ILE 69 HG12 -0.28 0.06 -0.03 -0.04 1.49 1.19 1z42A1 ILE 69 HG13 -0.19 -0.09 0.02 -0.04 1.21 0.91 1z42A1 ILE 69 HG23 0.16 0.05 -0.03 -0.04 0.93 1.07 1z42A1 ILE 69 HD13 -0.10 0.01 -0.01 -0.04 0.88 0.73 1z42A1 THR 70 H 0.11 0.08 0.14 -0.55 8.28 8.06 1z42A1 THR 70 HA 0.06 0.41 0.77 -0.75 4.39 4.88 1z42A1 THR 70 HB 0.08 0.05 0.13 -0.04 4.32 4.54 1z42A1 THR 70 HG23 0.09 0.04 -0.17 -0.04 1.22 1.14 1z42A1 ASP 71 H 0.06 0.27 0.14 -0.55 8.40 8.31 1z42A1 ASP 71 HA 0.07 0.15 0.47 -0.75 4.63 4.57 1z42A1 ASP 71 HB2 0.06 0.05 0.21 -0.04 2.71 3.00 1z42A1 ASP 71 HB3 0.03 0.02 0.14 -0.04 2.70 2.85 1z42A1 GLN 72 H 0.14 -0.02 -0.68 -0.55 8.47 7.37 1z42A1 GLN 72 HA 0.11 0.35 0.71 -0.75 4.36 4.77 1z42A1 GLN 72 HB2 0.24 0.01 -0.11 -0.04 2.15 2.25 1z42A1 GLN 72 HB3 0.15 -0.04 -0.32 -0.04 2.02 1.77 1z42A1 GLN 72 HG2 0.09 -0.13 -0.17 -0.04 2.40 2.15 1z42A1 GLN 72 HG3 0.09 0.08 -0.07 -0.04 2.39 2.45 1z42A1 GLN 72 HE21 0.07 0.06 -0.06 -0.04 6.97 7.00 1z42A1 GLN 72 HE22 0.06 -0.05 -0.10 -0.04 7.69 7.55 1z42A1 ASP 73 H 0.11 0.34 -0.15 -0.55 8.40 8.16 1z42A1 ASP 73 HA -0.00 0.08 0.54 -0.75 4.63 4.49 1z42A1 ASP 73 HB2 0.08 0.04 0.12 -0.04 2.71 2.90 1z42A1 ASP 73 HB3 0.02 0.19 0.19 -0.04 2.70 3.05 1z42A1 LEU 74 H -0.00 0.17 0.21 -0.55 8.37 8.20 1z42A1 LEU 74 HA -0.15 0.12 0.51 -0.75 4.35 4.07 1z42A1 LEU 74 HB2 0.01 0.08 0.05 -0.04 1.64 1.74 1z42A1 LEU 74 HB3 -0.04 0.09 0.03 -0.04 1.64 1.68 1z42A1 LEU 74 HG -0.00 -0.06 0.02 -0.04 1.64 1.55 1z42A1 LEU 74 HD13 0.11 0.01 -0.02 -0.04 0.93 0.99 1z42A1 LEU 74 HD23 -0.61 -0.01 -0.17 -0.04 0.89 0.06 1z42A1 GLY 75 H -0.52 0.70 0.39 -0.55 8.43 8.45 1z42A1 GLY 75 HA2 -0.09 0.09 0.85 -0.51 4.01 4.34 1z42A1 GLY 75 HA3 -0.95 -0.04 0.29 -0.51 4.01 2.81 1z42A1 ILE 76 H -0.09 0.62 0.11 -0.55 8.25 8.33 1z42A1 ILE 76 HA -0.10 0.09 0.56 -0.75 4.18 3.98 1z42A1 ILE 76 HB -0.01 0.05 -0.23 -0.04 1.89 1.66 1z42A1 ILE 76 HG12 -0.04 -0.01 0.16 -0.04 1.49 1.56 1z42A1 ILE 76 HG13 0.10 -0.03 0.03 -0.04 1.21 1.26 1z42A1 ILE 76 HG23 -0.12 0.01 -0.22 -0.04 0.93 0.57 1z42A1 ILE 76 HD13 -0.31 -0.00 -0.09 -0.04 0.88 0.44 1z42A1 TRP 77 H -0.25 0.07 0.04 -0.55 7.97 7.28 1z42A1 TRP 77 HA -0.01 0.27 0.62 -0.75 4.62 4.76 1z42A1 TRP 77 HB2 -0.01 0.08 -0.01 -0.04 3.23 3.24 1z42A1 TRP 77 HB3 -0.04 -0.06 -0.48 -0.04 3.23 2.61 1z42A1 TRP 77 HD1 0.02 -0.00 -0.31 -0.04 7.22 6.89 1z42A1 TRP 77 HE1 0.03 0.01 -0.08 -0.04 10.20 10.12 1z42A1 TRP 77 HE3 -0.07 0.15 -0.21 -0.04 7.59 7.41 1z42A1 TRP 77 HZ2 0.07 0.05 -0.11 -0.04 7.44 7.41 1z42A1 TRP 77 HZ3 -0.08 0.06 -0.17 -0.04 7.13 6.90 1z42A1 TRP 77 HH2 0.01 0.05 -0.29 -0.04 7.19 6.92 1z42A1 SER 78 H 0.07 0.12 -0.26 -0.55 8.46 7.84 1z42A1 SER 78 HA 0.02 0.26 0.85 -0.75 4.49 4.86 1z42A1 SER 78 HB2 -0.03 0.14 -0.12 -0.04 3.95 3.89 1z42A1 SER 78 HB3 -0.86 0.02 -0.03 -0.04 3.93 3.02 1z42A1 ASP 79 H -0.04 0.24 0.13 -0.55 8.40 8.18 1z42A1 ASP 79 HA -0.02 0.17 0.43 -0.75 4.63 4.45 1z42A1 ASP 79 HB2 -0.03 -0.02 0.11 -0.04 2.71 2.73 1z42A1 ASP 79 HB3 -0.03 0.03 0.06 -0.04 2.70 2.73 1z42A1 GLU 80 H -0.22 0.04 -0.43 -0.55 8.60 7.44 1z42A1 GLU 80 HA -0.13 0.11 0.44 -0.75 4.29 3.95 1z42A1 GLU 80 HB2 -0.42 0.02 -0.04 -0.04 2.09 1.61 1z42A1 GLU 80 HB3 -0.22 0.04 0.06 -0.04 1.99 1.83 1z42A1 GLU 80 HG2 -0.10 0.03 0.00 -0.04 2.34 2.23 1z42A1 GLU 80 HG3 -0.13 -0.06 0.01 -0.04 2.34 2.12 1z42A1 HIS 81 H -0.27 0.52 -0.43 -0.55 8.41 7.68 1z42A1 HIS 81 HA -0.27 0.05 0.57 -0.75 4.63 4.23 1z42A1 HIS 81 HB2 -0.12 0.14 0.05 -0.04 3.26 3.29 1z42A1 HIS 81 HB3 -0.20 0.12 0.15 -0.04 3.20 3.22 1z42A1 HIS 81 HD2 -0.42 -0.06 -0.18 -0.04 6.97 6.26 1z42A1 HIS 81 HE1 -3.15 -0.03 -0.11 -0.04 7.75 4.42 1z42A1 ILE 82 H -0.00 0.34 -0.33 -0.55 8.25 7.71 1z42A1 ILE 82 HA 0.18 0.11 0.39 -0.75 4.18 4.10 1z42A1 ILE 82 HB 0.01 0.08 0.14 -0.04 1.89 2.07 1z42A1 ILE 82 HG12 0.07 0.09 0.03 -0.04 1.49 1.64 1z42A1 ILE 82 HG13 0.04 -0.10 0.11 -0.04 1.21 1.22 1z42A1 ILE 82 HG23 0.04 0.01 -0.17 -0.04 0.93 0.76 1z42A1 ILE 82 HD13 0.02 0.00 0.06 -0.04 0.88 0.92 1z42A1 GLU 83 H -0.03 0.18 -0.15 -0.55 8.60 8.06 1z42A1 GLU 83 HA -0.02 0.10 0.37 -0.75 4.29 4.00 1z42A1 GLU 83 HB2 -0.04 0.02 0.10 -0.04 2.09 2.14 1z42A1 GLU 83 HB3 -0.06 0.02 0.10 -0.04 1.99 2.02 1z42A1 GLU 83 HG2 -0.04 0.00 -0.27 -0.04 2.34 1.99 1z42A1 GLU 83 HG3 -0.03 0.02 -0.00 -0.04 2.34 2.29 1z42A1 GLY 84 H -0.10 0.16 -0.19 -0.55 8.43 7.76 1z42A1 GLY 84 HA2 -0.07 0.06 0.43 -0.51 4.01 3.92 1z42A1 GLY 84 HA3 -0.17 -0.00 0.32 -0.51 4.01 3.64 1z42A1 PHE 85 H -0.07 0.41 -0.07 -0.55 8.34 8.06 1z42A1 PHE 85 HA -0.06 -0.04 0.46 -0.75 4.62 4.23 1z42A1 PHE 85 HB2 0.02 0.11 0.18 -0.04 3.15 3.42 1z42A1 PHE 85 HB3 0.05 0.04 -0.00 -0.04 3.06 3.10 1z42A1 PHE 85 HD2 0.05 -0.02 -0.02 -0.04 7.28 7.25 1z42A1 PHE 85 HE2 -0.12 0.04 0.02 -0.04 7.38 7.28 1z42A1 PHE 85 HZ -0.18 -0.04 -0.06 -0.04 7.32 6.99 1z42A1 ALA 86 H 0.05 0.51 -0.23 -0.55 8.40 8.18 1z42A1 ALA 86 HA -0.07 0.43 0.56 -0.75 4.34 4.50 1z42A1 ALA 86 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 1z42A1 LYS 87 H -0.02 0.34 -0.20 -0.55 8.42 7.99 1z42A1 LYS 87 HA -0.03 0.04 0.50 -0.75 4.32 4.08 1z42A1 LYS 87 HB2 -0.02 0.10 0.16 -0.04 1.87 2.07 1z42A1 LYS 87 HB3 -0.01 -0.07 0.05 -0.04 1.79 1.72 1z42A1 LYS 87 HG2 -0.02 -0.04 0.03 -0.04 1.46 1.39 1z42A1 LYS 87 HG3 -0.02 0.32 0.15 -0.04 1.46 1.86 1z42A1 LYS 87 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.61 1z42A1 LYS 87 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.59 1z42A1 LYS 87 HE2 -0.03 -0.03 -0.14 -0.04 2.99 2.75 1z42A1 LYS 87 HE3 -0.02 -0.05 -0.04 -0.04 2.99 2.84 1z42A1 LEU 88 H -0.01 0.41 -0.10 -0.55 8.37 8.13 1z42A1 LEU 88 HA 0.00 -0.01 0.39 -0.75 4.35 3.98 1z42A1 LEU 88 HB2 0.06 -0.06 0.08 -0.04 1.64 1.68 1z42A1 LEU 88 HB3 0.05 0.13 0.19 -0.04 1.64 1.98 1z42A1 LEU 88 HG -0.06 0.06 -0.29 -0.04 1.64 1.31 1z42A1 LEU 88 HD13 0.10 -0.02 -0.04 -0.04 0.93 0.93 1z42A1 LEU 88 HD23 0.07 -0.02 -0.02 -0.04 0.89 0.89 1z42A1 THR 89 H -0.19 0.74 -0.00 -0.55 8.28 8.27 1z42A1 THR 89 HA -0.24 -0.04 0.34 -0.75 4.39 3.70 1z42A1 THR 89 HB -0.32 0.09 -0.06 -0.04 4.32 3.99 1z42A1 THR 89 HG23 -1.06 0.01 -0.18 -0.04 1.22 -0.06 1z42A1 GLU 90 H -0.10 0.45 -0.26 -0.55 8.60 8.15 1z42A1 GLU 90 HA -0.06 0.05 0.42 -0.75 4.29 3.94 1z42A1 GLU 90 HB2 -0.05 0.12 0.18 -0.04 2.09 2.30 1z42A1 GLU 90 HB3 -0.04 0.05 0.19 -0.04 1.99 2.15 1z42A1 GLU 90 HG2 -0.03 -0.04 -0.17 -0.04 2.34 2.05 1z42A1 GLU 90 HG3 -0.04 -0.01 0.06 -0.04 2.34 2.31 1z42A1 GLN 91 H -0.04 0.54 -0.12 -0.55 8.47 8.31 1z42A1 GLN 91 HA -0.03 0.01 0.49 -0.75 4.36 4.08 1z42A1 GLN 91 HB2 -0.01 0.10 0.15 -0.04 2.15 2.35 1z42A1 GLN 91 HB3 -0.00 -0.08 0.01 -0.04 2.02 1.91 1z42A1 GLN 91 HG2 -0.01 -0.06 0.03 -0.04 2.40 2.32 1z42A1 GLN 91 HG3 -0.02 0.08 0.08 -0.04 2.39 2.49 1z42A1 GLN 91 HE21 0.00 -0.08 -0.04 -0.04 6.97 6.81 1z42A1 GLN 91 HE22 -0.01 0.03 0.01 -0.04 7.69 7.68 1z42A1 VAL 92 H -0.04 0.61 -0.12 -0.55 8.24 8.14 1z42A1 VAL 92 HA -0.01 -0.02 0.49 -0.75 4.13 3.83 1z42A1 VAL 92 HB -0.06 0.11 0.08 -0.04 2.12 2.20 1z42A1 VAL 92 HG13 -0.01 0.02 -0.30 -0.04 0.97 0.63 1z42A1 VAL 92 HG23 0.01 -0.01 -0.10 -0.04 0.95 0.80 1z42A1 LYS 93 H -0.05 0.61 -0.08 -0.55 8.42 8.34 1z42A1 LYS 93 HA -0.03 0.41 0.50 -0.75 4.32 4.44 1z42A1 LYS 93 HB2 -0.05 0.11 0.22 -0.04 1.87 2.11 1z42A1 LYS 93 HB3 -0.04 -0.09 0.02 -0.04 1.79 1.65 1z42A1 LYS 93 HG2 -0.03 0.03 0.14 -0.04 1.46 1.56 1z42A1 LYS 93 HG3 -0.06 -0.03 0.12 -0.04 1.46 1.45 1z42A1 LYS 93 HD2 -0.07 0.00 -0.05 -0.04 1.69 1.54 1z42A1 LYS 93 HD3 -0.04 -0.08 0.02 -0.04 1.68 1.55 1z42A1 LYS 93 HE2 -0.04 -0.05 0.09 -0.04 2.99 2.94 1z42A1 LYS 93 HE3 -0.02 0.03 0.03 -0.04 2.99 2.98 1z42A1 GLU 94 H -0.04 0.40 -0.26 -0.55 8.60 8.15 1z42A1 GLU 94 HA -0.04 0.01 0.43 -0.75 4.29 3.94 1z42A1 GLU 94 HB2 -0.04 0.11 0.16 -0.04 2.09 2.28 1z42A1 GLU 94 HB3 -0.04 -0.11 0.04 -0.04 1.99 1.84 1z42A1 GLU 94 HG2 -0.03 -0.08 0.06 -0.04 2.34 2.25 1z42A1 GLU 94 HG3 -0.03 0.40 0.12 -0.04 2.34 2.78 1z42A1 GLN 95 H -0.04 0.36 -0.40 -0.55 8.47 7.84 1z42A1 GLN 95 HA -0.08 -0.02 0.53 -0.75 4.36 4.04 1z42A1 GLN 95 HB2 -0.04 0.08 -0.07 -0.04 2.15 2.08 1z42A1 GLN 95 HB3 -0.09 -0.04 -0.10 -0.04 2.02 1.75 1z42A1 GLN 95 HG2 -0.03 0.36 0.16 -0.04 2.40 2.84 1z42A1 GLN 95 HG3 -0.04 -0.10 0.00 -0.04 2.39 2.22 1z42A1 GLN 95 HE21 -0.05 -0.11 -0.05 -0.04 6.97 6.73 1z42A1 GLN 95 HE22 -0.03 0.31 0.08 -0.04 7.69 8.01 1z42A1 GLY 96 H -0.04 0.41 -0.49 -0.55 8.43 7.76 1z42A1 GLY 96 HA2 -0.03 0.01 0.29 -0.51 4.01 3.77 1z42A1 GLY 96 HA3 -0.04 0.08 0.76 -0.51 4.01 4.30 1z42A1 SER 97 H -0.02 0.21 0.02 -0.55 8.46 8.13 1z42A1 SER 97 HA 0.01 0.22 0.88 -0.75 4.49 4.84 1z42A1 SER 97 HB2 0.00 -0.11 -0.05 -0.04 3.95 3.75 1z42A1 SER 97 HB3 0.01 0.03 -0.03 -0.04 3.93 3.90 1z42A1 LYS 98 H 0.01 0.61 0.35 -0.55 8.42 8.84 1z42A1 LYS 98 HA -0.00 0.14 0.81 -0.75 4.32 4.52 1z42A1 LYS 98 HB2 0.01 0.05 0.16 -0.04 1.87 2.06 1z42A1 LYS 98 HB3 0.01 -0.10 0.05 -0.04 1.79 1.72 1z42A1 LYS 98 HG2 0.01 0.04 0.01 -0.04 1.46 1.49 1z42A1 LYS 98 HG3 0.02 0.05 -0.08 -0.04 1.46 1.41 1z42A1 LYS 98 HD2 0.02 -0.09 0.04 -0.04 1.69 1.61 1z42A1 LYS 98 HD3 0.00 0.05 -0.03 -0.04 1.68 1.66 1z42A1 LYS 98 HE2 0.02 0.12 -0.04 -0.04 2.99 3.04 1z42A1 LYS 98 HE3 0.01 -0.09 -0.01 -0.04 2.99 2.86 1z42A1 ILE 99 H -0.00 0.20 0.23 -0.55 8.25 8.13 1z42A1 ILE 99 HA 0.00 0.21 1.10 -0.75 4.18 4.74 1z42A1 ILE 99 HB -0.05 0.04 -0.21 -0.04 1.89 1.62 1z42A1 ILE 99 HG12 0.19 0.03 -0.07 -0.04 1.49 1.60 1z42A1 ILE 99 HG13 -0.01 0.14 0.14 -0.04 1.21 1.44 1z42A1 ILE 99 HG23 -0.17 -0.03 0.03 -0.04 0.93 0.72 1z42A1 ILE 99 HD13 -0.14 -0.03 -0.13 -0.04 0.88 0.53 1z42A1 GLY 100 H 0.02 0.82 0.41 -0.55 8.43 9.13 1z42A1 GLY 100 HA2 0.00 0.24 1.02 -0.51 4.01 4.76 1z42A1 GLY 100 HA3 -0.12 -0.03 0.22 -0.51 4.01 3.57 1z42A1 ILE 101 H -0.47 0.49 0.29 -0.55 8.25 8.01 1z42A1 ILE 101 HA -0.42 0.12 0.91 -0.75 4.18 4.03 1z42A1 ILE 101 HB -2.29 0.03 -0.10 -0.04 1.89 -0.51 1z42A1 ILE 101 HG12 -0.51 0.01 -0.35 -0.04 1.49 0.60 1z42A1 ILE 101 HG13 -0.54 0.04 0.00 -0.04 1.21 0.67 1z42A1 ILE 101 HG23 -0.99 0.01 -0.01 -0.04 0.93 -0.11 1z42A1 ILE 101 HD13 -1.00 -0.01 -0.12 -0.04 0.88 -0.29 1z42A1 GLN 102 H -0.21 0.49 0.02 -0.55 8.47 8.23 1z42A1 GLN 102 HA -0.12 0.25 0.89 -0.75 4.36 4.63 1z42A1 GLN 102 HB2 -0.06 0.02 -0.13 -0.04 2.15 1.94 1z42A1 GLN 102 HB3 -0.05 0.01 -0.10 -0.04 2.02 1.84 1z42A1 GLN 102 HG2 0.04 -0.02 -0.40 -0.04 2.40 1.97 1z42A1 GLN 102 HG3 -0.07 0.00 -0.27 -0.04 2.39 2.01 1z42A1 GLN 102 HE21 -0.53 0.01 -0.15 -0.04 6.97 6.26 1z42A1 GLN 102 HE22 -0.31 -0.01 -0.20 -0.04 7.69 7.14 1z42A1 LEU 103 H -0.08 0.63 0.31 -0.55 8.37 8.68 1z42A1 LEU 103 HA -0.11 0.18 0.61 -0.75 4.35 4.27 1z42A1 LEU 103 HB2 0.14 -0.06 0.16 -0.04 1.64 1.83 1z42A1 LEU 103 HB3 -0.05 -0.01 0.04 -0.04 1.64 1.58 1z42A1 LEU 103 HG -0.20 0.06 -0.01 -0.04 1.64 1.45 1z42A1 LEU 103 HD13 -0.09 0.01 -0.05 -0.04 0.93 0.76 1z42A1 LEU 103 HD23 -0.27 0.00 -0.17 -0.04 0.89 0.41 1z42A1 ALA 104 H -0.06 0.60 0.22 -0.55 8.40 8.61 1z42A1 ALA 104 HA 0.25 0.18 0.92 -0.75 4.34 4.94 1z42A1 ALA 104 HB3 0.06 -0.01 -0.21 -0.04 1.41 1.21 1z42A1 HIS 105 H 0.14 0.28 0.08 -0.55 8.41 8.37 1z42A1 HIS 105 HA -0.02 0.15 0.71 -0.75 4.63 4.72 1z42A1 HIS 105 HB2 0.06 0.08 -0.11 -0.04 3.26 3.26 1z42A1 HIS 105 HB3 0.27 -0.07 0.15 -0.04 3.20 3.51 1z42A1 HIS 105 HD2 -0.02 0.03 -0.03 -0.04 6.97 6.91 1z42A1 HIS 105 HE1 0.15 0.12 0.01 -0.04 7.75 7.98 1z42A1 ALA 106 H -0.15 0.99 0.21 -0.55 8.40 8.91 1z42A1 ALA 106 HA -0.10 0.02 0.38 -0.75 4.34 3.88 1z42A1 ALA 106 HB3 -0.06 0.03 -0.30 -0.04 1.41 1.03 1z42A1 GLY 107 H 0.69 -0.01 -0.26 -0.55 8.43 8.31 1z42A1 GLY 107 HA2 0.29 0.12 0.40 -0.51 4.01 4.31 1z42A1 GLY 107 HA3 0.21 -0.04 0.45 -0.51 4.01 4.12 1z42A1 ARG 108 H 0.08 0.12 0.27 -0.55 8.46 8.37 1z42A1 ARG 108 HA 0.03 0.04 0.38 -0.75 4.34 4.05 1z42A1 ARG 108 HB2 0.02 0.00 0.19 -0.04 1.90 2.07 1z42A1 ARG 108 HB3 0.01 -0.03 0.12 -0.04 1.80 1.86 1z42A1 ARG 108 HG2 0.02 0.02 0.13 -0.04 1.67 1.80 1z42A1 ARG 108 HG3 0.05 -0.04 -0.13 -0.04 1.67 1.51 1z42A1 ARG 108 HD2 0.03 0.18 0.07 -0.04 3.22 3.45 1z42A1 ARG 108 HD3 -0.02 -0.05 0.10 -0.04 3.22 3.20 1z42A1 LYS 109 H 0.10 0.45 -0.28 -0.55 8.42 8.13 1z42A1 LYS 109 HA -0.06 0.10 0.77 -0.75 4.32 4.39 1z42A1 LYS 109 HB2 0.21 0.07 0.06 -0.04 1.87 2.17 1z42A1 LYS 109 HB3 -0.07 -0.09 0.14 -0.04 1.79 1.73 1z42A1 LYS 109 HG2 -0.72 -0.09 -0.01 -0.04 1.46 0.60 1z42A1 LYS 109 HG3 -0.21 0.04 -0.00 -0.04 1.46 1.25 1z42A1 LYS 109 HD2 -0.61 0.10 0.07 -0.04 1.69 1.20 1z42A1 LYS 109 HD3 -0.69 0.01 -0.10 -0.04 1.68 0.85 1z42A1 LYS 109 HE2 -0.41 -0.09 0.02 -0.04 2.99 2.47 1z42A1 LYS 109 HE3 -1.44 -0.10 -0.01 -0.04 2.99 1.39 1z42A1 ALA 110 H 0.06 0.34 -0.43 -0.55 8.40 7.83 1z42A1 ALA 110 HA 0.02 0.02 0.54 -0.75 4.34 4.17 1z42A1 ALA 110 HB3 0.01 -0.05 0.01 -0.04 1.41 1.34 1z42A1 GLU 111 H 0.02 0.80 0.29 -0.55 8.60 9.17 1z42A1 GLU 111 HA 0.01 0.12 0.78 -0.75 4.29 4.44 1z42A1 GLU 111 HB2 0.02 0.07 0.36 -0.04 2.09 2.50 1z42A1 GLU 111 HB3 0.01 -0.12 0.18 -0.04 1.99 2.02 1z42A1 GLU 111 HG2 0.02 -0.05 -0.02 -0.04 2.34 2.25 1z42A1 GLU 111 HG3 0.03 0.22 -0.03 -0.04 2.34 2.52 1z42A1 LEU 112 H -0.01 0.39 -0.24 -0.55 8.37 7.97 1z42A1 LEU 112 HA -0.00 0.06 0.84 -0.75 4.35 4.49 1z42A1 LEU 112 HB2 -0.03 0.11 -0.16 -0.04 1.64 1.52 1z42A1 LEU 112 HB3 -0.03 -0.04 0.01 -0.04 1.64 1.55 1z42A1 LEU 112 HG -0.01 -0.02 -0.60 -0.04 1.64 0.96 1z42A1 LEU 112 HD13 -0.07 0.01 -0.12 -0.04 0.93 0.71 1z42A1 LEU 112 HD23 -0.00 0.00 -0.30 -0.04 0.89 0.55 1z42A1 GLU 113 H -0.01 0.05 0.12 -0.55 8.60 8.21 1z42A1 GLU 113 HA -0.02 0.08 0.55 -0.75 4.29 4.15 1z42A1 GLU 113 HB2 -0.01 -0.01 0.08 -0.04 2.09 2.10 1z42A1 GLU 113 HB3 -0.01 -0.03 0.06 -0.04 1.99 1.96 1z42A1 GLU 113 HG2 -0.00 -0.02 0.04 -0.04 2.34 2.32 1z42A1 GLU 113 HG3 -0.00 -0.01 0.03 -0.04 2.34 2.32 1z42A1 GLY 114 H -0.03 0.03 0.12 -0.55 8.43 8.01 1z42A1 GLY 114 HA2 -0.03 -0.06 0.34 -0.51 4.01 3.74 1z42A1 GLY 114 HA3 -0.03 0.14 0.60 -0.51 4.01 4.21 1z42A1 ASP 115 H -0.07 0.02 0.11 -0.55 8.40 7.91 1z42A1 ASP 115 HA -0.19 0.05 0.38 -0.75 4.63 4.12 1z42A1 ASP 115 HB2 -0.20 -0.04 0.06 -0.04 2.71 2.49 1z42A1 ASP 115 HB3 -0.51 0.07 0.00 -0.04 2.70 2.23 1z42A1 ILE 116 H -0.31 0.15 0.23 -0.55 8.25 7.78 1z42A1 ILE 116 HA -0.18 0.18 0.80 -0.75 4.18 4.23 1z42A1 ILE 116 HB -0.01 0.12 0.08 -0.04 1.89 2.03 1z42A1 ILE 116 HG12 -0.11 -0.06 -0.02 -0.04 1.49 1.25 1z42A1 ILE 116 HG13 -0.10 -0.15 -0.21 -0.04 1.21 0.70 1z42A1 ILE 116 HG23 -0.05 0.09 -0.13 -0.04 0.93 0.80 1z42A1 ILE 116 HD13 -0.01 0.05 -0.05 -0.04 0.88 0.83 1z42A1 PHE 117 H 0.22 0.21 0.08 -0.55 8.34 8.30 1z42A1 PHE 117 HA -0.00 0.29 1.17 -0.75 4.62 5.32 1z42A1 PHE 117 HB2 0.04 -0.07 -0.05 -0.04 3.15 3.03 1z42A1 PHE 117 HB3 -0.01 0.06 0.01 -0.04 3.06 3.07 1z42A1 PHE 117 HD2 0.03 0.06 -0.14 -0.04 7.28 7.20 1z42A1 PHE 117 HE2 -0.01 0.02 -0.14 -0.04 7.38 7.21 1z42A1 PHE 117 HZ -0.01 -0.03 -0.12 -0.04 7.32 7.11 1z42A1 ALA 118 H 0.10 0.59 0.24 -0.55 8.40 8.78 1z42A1 ALA 118 HA 0.01 0.03 0.51 -0.75 4.34 4.14 1z42A1 ALA 118 HB3 -0.05 0.06 -0.04 -0.04 1.41 1.34 1z42A1 PRO 119 HA -0.52 0.02 0.51 -0.51 4.44 3.94 1z42A1 PRO 119 HB2 -0.71 -0.05 0.02 -0.04 2.28 1.50 1z42A1 PRO 119 HB3 -2.83 0.01 0.07 -0.04 2.02 -0.78 1z42A1 PRO 119 HG2 -0.37 0.23 0.04 -0.04 2.03 1.88 1z42A1 PRO 119 HG3 -0.57 0.17 -0.47 -0.04 2.03 1.11 1z42A1 PRO 119 HD2 -0.22 0.14 0.21 -0.04 3.68 3.77 1z42A1 PRO 119 HD3 -0.48 0.10 0.09 -0.04 3.65 3.32 1z42A1 SER 120 H -0.21 0.31 -0.11 -0.55 8.46 7.90 1z42A1 SER 120 HA -0.09 0.07 0.68 -0.75 4.49 4.39 1z42A1 SER 120 HB2 -0.20 0.33 -0.02 -0.04 3.95 4.02 1z42A1 SER 120 HB3 -0.11 0.01 -0.09 -0.04 3.93 3.70 1z42A1 ALA 121 H -0.05 0.09 0.00 -0.55 8.40 7.89 1z42A1 ALA 121 HA -0.06 0.26 0.33 -0.75 4.34 4.12 1z42A1 ALA 121 HB3 -0.03 -0.04 0.14 -0.04 1.41 1.44 1z42A1 ILE 122 H -0.08 0.61 0.16 -0.55 8.25 8.39 1z42A1 ILE 122 HA -0.06 0.07 0.84 -0.75 4.18 4.28 1z42A1 ILE 122 HB -0.14 0.05 0.05 -0.04 1.89 1.81 1z42A1 ILE 122 HG12 -0.14 0.03 -0.21 -0.04 1.49 1.12 1z42A1 ILE 122 HG13 -0.18 -0.22 -0.66 -0.04 1.21 0.11 1z42A1 ILE 122 HG23 -0.10 0.06 -0.08 -0.04 0.93 0.77 1z42A1 ILE 122 HD13 -0.60 0.03 -0.15 -0.04 0.88 0.12 1z42A1 ALA 123 H -0.03 0.07 0.07 -0.55 8.40 7.96 1z42A1 ALA 123 HA 0.02 0.17 0.53 -0.75 4.34 4.30 1z42A1 ALA 123 HB3 0.00 -0.02 -0.07 -0.04 1.41 1.28 1z42A1 PHE 124 H 0.16 0.22 0.18 -0.55 8.34 8.34 1z42A1 PHE 124 HA -0.07 0.15 0.47 -0.75 4.62 4.41 1z42A1 PHE 124 HB2 -0.05 0.09 0.07 -0.04 3.15 3.22 1z42A1 PHE 124 HB3 -0.03 -0.07 0.15 -0.04 3.06 3.07 1z42A1 PHE 124 HD2 -0.08 0.10 0.01 -0.04 7.28 7.27 1z42A1 PHE 124 HE2 -0.16 -0.04 -0.36 -0.04 7.38 6.78 1z42A1 PHE 124 HZ -0.50 -0.08 -0.17 -0.04 7.32 6.53 1z42A1 ASP 125 H 0.02 0.18 -0.00 -0.55 8.40 8.05 1z42A1 ASP 125 HA -0.18 0.19 0.42 -0.75 4.63 4.31 1z42A1 ASP 125 HB2 -0.05 -0.09 0.20 -0.04 2.71 2.73 1z42A1 ASP 125 HB3 -0.71 0.17 -0.12 -0.04 2.70 2.01 1z42A1 GLU 126 H -0.03 0.16 0.13 -0.55 8.60 8.31 1z42A1 GLU 126 HA -0.01 0.14 0.38 -0.75 4.29 4.04 1z42A1 GLU 126 HB2 -0.01 -0.02 0.05 -0.04 2.09 2.06 1z42A1 GLU 126 HB3 -0.01 0.04 0.09 -0.04 1.99 2.06 1z42A1 GLU 126 HG2 -0.03 -0.05 0.11 -0.04 2.34 2.34 1z42A1 GLU 126 HG3 -0.02 0.01 0.05 -0.04 2.34 2.33 1z42A1 GLN 127 H 0.04 -0.03 -0.34 -0.55 8.47 7.58 1z42A1 GLN 127 HA 0.02 0.18 0.68 -0.75 4.36 4.49 1z42A1 GLN 127 HB2 0.09 0.01 -0.05 -0.04 2.15 2.16 1z42A1 GLN 127 HB3 0.04 0.03 0.06 -0.04 2.02 2.12 1z42A1 GLN 127 HG2 0.03 -0.11 -0.03 -0.04 2.40 2.24 1z42A1 GLN 127 HG3 0.03 0.02 -0.02 -0.04 2.39 2.39 1z42A1 GLN 127 HE21 -0.01 0.02 -0.08 -0.04 6.97 6.86 1z42A1 GLN 127 HE22 -0.01 -0.08 -0.12 -0.04 7.69 7.44 1z42A1 SER 128 H 0.06 0.15 -0.26 -0.55 8.46 7.87 1z42A1 SER 128 HA 0.06 0.16 0.72 -0.75 4.49 4.68 1z42A1 SER 128 HB2 0.12 -0.16 0.13 -0.04 3.95 4.00 1z42A1 SER 128 HB3 0.11 0.22 0.16 -0.04 3.93 4.38 1z42A1 ALA 129 H 0.03 0.15 0.17 -0.55 8.40 8.20 1z42A1 ALA 129 HA -0.00 0.04 0.51 -0.75 4.34 4.13 1z42A1 ALA 129 HB3 -0.02 0.02 0.06 -0.04 1.41 1.44 1z42A1 THR 130 H -0.02 0.07 0.13 -0.55 8.28 7.91 1z42A1 THR 130 HA -0.02 0.11 0.52 -0.75 4.39 4.24 1z42A1 THR 130 HB -0.03 -0.06 0.09 -0.04 4.32 4.28 1z42A1 THR 130 HG23 -0.03 0.03 -0.21 -0.04 1.22 0.96 1z42A1 PRO 131 HA -0.12 0.11 0.49 -0.51 4.44 4.40 1z42A1 PRO 131 HB2 -0.05 -0.02 -0.32 -0.04 2.28 1.85 1z42A1 PRO 131 HB3 -0.04 0.04 -0.17 -0.04 2.02 1.81 1z42A1 PRO 131 HG2 -0.05 -0.05 -0.07 -0.04 2.03 1.82 1z42A1 PRO 131 HG3 -0.03 0.13 0.02 -0.04 2.03 2.10 1z42A1 PRO 131 HD2 -0.03 -0.09 -0.27 -0.04 3.68 3.24 1z42A1 PRO 131 HD3 -0.01 0.25 0.10 -0.04 3.65 3.94 1z42A1 VAL 132 H -0.25 0.72 0.35 -0.55 8.24 8.51 1z42A1 VAL 132 HA -0.06 0.06 0.66 -0.75 4.13 4.04 1z42A1 VAL 132 HB -0.30 0.01 0.07 -0.04 2.12 1.86 1z42A1 VAL 132 HG13 0.06 0.03 -0.06 -0.04 0.97 0.96 1z42A1 VAL 132 HG23 -0.18 -0.01 0.03 -0.04 0.95 0.75 1z42A1 GLU 133 H -0.00 0.09 0.03 -0.55 8.60 8.17 1z42A1 GLU 133 HA -0.02 0.28 0.07 -0.75 4.29 3.88 1z42A1 GLU 133 HB2 -0.02 -0.13 0.02 -0.04 2.09 1.92 1z42A1 GLU 133 HB3 0.01 -0.05 0.08 -0.04 1.99 1.99 1z42A1 GLU 133 HG2 -0.00 -0.04 -0.00 -0.04 2.34 2.26 1z42A1 GLU 133 HG3 -0.05 0.54 0.02 -0.04 2.34 2.80 1z42A1 SER 135 HA 0.02 0.04 0.06 -0.75 4.49 3.86 1z42A1 SER 135 HB2 0.02 -0.04 0.13 -0.04 3.95 4.02 1z42A1 SER 135 HB3 0.02 0.15 0.20 -0.04 3.93 4.26 1z42A1 ALA 136 H 0.04 0.17 0.12 -0.55 8.40 8.18 1z42A1 ALA 136 HA 0.07 0.10 0.44 -0.75 4.34 4.19 1z42A1 ALA 136 HB3 0.10 0.02 0.10 -0.04 1.41 1.59 1z42A1 GLU 137 H 0.01 0.08 -0.18 -0.55 8.60 7.96 1z42A1 GLU 137 HA 0.01 0.09 0.39 -0.75 4.29 4.03 1z42A1 GLU 137 HB2 0.01 0.02 0.07 -0.04 2.09 2.15 1z42A1 GLU 137 HB3 -0.00 -0.02 0.06 -0.04 1.99 1.98 1z42A1 GLU 137 HG2 -0.02 0.03 -0.36 -0.04 2.34 1.94 1z42A1 GLU 137 HG3 -0.00 0.02 -0.02 -0.04 2.34 2.29 1z42A1 LYS 138 H -0.04 0.14 -0.27 -0.55 8.42 7.69 1z42A1 LYS 138 HA -0.10 0.01 0.36 -0.75 4.32 3.84 1z42A1 LYS 138 HB2 -0.11 -0.05 0.03 -0.04 1.87 1.70 1z42A1 LYS 138 HB3 -0.09 0.35 0.08 -0.04 1.79 2.09 1z42A1 LYS 138 HG2 -0.36 0.06 -0.15 -0.04 1.46 0.97 1z42A1 LYS 138 HG3 -0.25 -0.04 -0.24 -0.04 1.46 0.89 1z42A1 LYS 138 HD2 -0.22 -0.06 0.01 -0.04 1.69 1.37 1z42A1 LYS 138 HD3 -0.29 -0.00 -0.05 -0.04 1.68 1.29 1z42A1 LYS 138 HE2 -1.49 0.04 -0.11 -0.04 2.99 1.39 1z42A1 LYS 138 HE3 -0.52 -0.03 -0.10 -0.04 2.99 2.30 1z42A1 VAL 139 H -0.12 0.55 -0.18 -0.55 8.24 7.94 1z42A1 VAL 139 HA -0.30 0.03 0.38 -0.75 4.13 3.49 1z42A1 VAL 139 HB -0.36 0.10 0.16 -0.04 2.12 1.97 1z42A1 VAL 139 HG13 -1.31 -0.01 -0.12 -0.04 0.97 -0.51 1z42A1 VAL 139 HG23 -0.22 0.08 0.00 -0.04 0.95 0.77 1z42A1 LYS 140 H -0.05 0.51 -0.12 -0.55 8.42 8.20 1z42A1 LYS 140 HA 0.04 0.03 0.43 -0.75 4.32 4.07 1z42A1 LYS 140 HB2 0.02 0.09 0.12 -0.04 1.87 2.07 1z42A1 LYS 140 HB3 0.04 -0.02 0.05 -0.04 1.79 1.82 1z42A1 LYS 140 HG2 0.17 -0.02 0.01 -0.04 1.46 1.58 1z42A1 LYS 140 HG3 0.10 0.20 0.11 -0.04 1.46 1.83 1z42A1 LYS 140 HD2 0.06 -0.04 -0.05 -0.04 1.69 1.63 1z42A1 LYS 140 HD3 0.07 0.01 -0.01 -0.04 1.68 1.70 1z42A1 LYS 140 HE2 0.17 -0.05 -0.05 -0.04 2.99 3.02 1z42A1 LYS 140 HE3 0.07 -0.02 -0.04 -0.04 2.99 2.96 1z42A1 GLU 141 H -0.03 0.45 -0.25 -0.55 8.60 8.23 1z42A1 GLU 141 HA 0.01 0.04 0.48 -0.75 4.29 4.06 1z42A1 GLU 141 HB2 -0.05 0.11 0.11 -0.04 2.09 2.22 1z42A1 GLU 141 HB3 -0.03 -0.04 0.03 -0.04 1.99 1.91 1z42A1 GLU 141 HG2 -0.01 -0.04 0.00 -0.04 2.34 2.24 1z42A1 GLU 141 HG3 -0.02 0.39 0.06 -0.04 2.34 2.72 1z42A1 THR 142 H -0.00 0.50 -0.24 -0.55 8.28 7.99 1z42A1 THR 142 HA 0.07 0.01 0.40 -0.75 4.39 4.10 1z42A1 THR 142 HB 0.16 0.18 0.12 -0.04 4.32 4.74 1z42A1 THR 142 HG23 0.28 -0.03 -0.08 -0.04 1.22 1.34 1z42A1 VAL 143 H 0.11 0.43 -0.20 -0.55 8.24 8.03 1z42A1 VAL 143 HA -0.02 0.02 0.39 -0.75 4.13 3.77 1z42A1 VAL 143 HB 0.04 0.16 0.15 -0.04 2.12 2.43 1z42A1 VAL 143 HG13 -0.05 -0.02 -0.24 -0.04 0.97 0.62 1z42A1 VAL 143 HG23 0.01 0.05 0.01 -0.04 0.95 0.98 1z42A1 GLN 144 H 0.05 0.43 -0.25 -0.55 8.47 8.16 1z42A1 GLN 144 HA 0.04 0.02 0.41 -0.75 4.36 4.07 1z42A1 GLN 144 HB2 0.02 0.16 0.18 -0.04 2.15 2.47 1z42A1 GLN 144 HB3 0.02 -0.06 0.05 -0.04 2.02 2.00 1z42A1 GLN 144 HG2 0.02 0.20 0.10 -0.04 2.40 2.69 1z42A1 GLN 144 HG3 0.02 -0.05 0.03 -0.04 2.39 2.34 1z42A1 GLN 144 HE21 0.02 0.02 -0.03 -0.04 6.97 6.93 1z42A1 GLN 144 HE22 0.02 0.02 -0.03 -0.04 7.69 7.66 1z42A1 GLU 145 H 0.06 0.37 -0.33 -0.55 8.60 8.15 1z42A1 GLU 145 HA 0.01 0.02 0.53 -0.75 4.29 4.10 1z42A1 GLU 145 HB2 -0.00 0.08 0.14 -0.04 2.09 2.27 1z42A1 GLU 145 HB3 -0.05 0.12 0.08 -0.04 1.99 2.09 1z42A1 GLU 145 HG2 0.01 -0.04 0.06 -0.04 2.34 2.34 1z42A1 GLU 145 HG3 0.01 0.26 0.05 -0.04 2.34 2.62 1z42A1 PHE 146 H 0.21 0.47 -0.19 -0.55 8.34 8.28 1z42A1 PHE 146 HA -0.04 0.01 0.49 -0.75 4.62 4.33 1z42A1 PHE 146 HB2 -0.12 0.18 0.19 -0.04 3.15 3.36 1z42A1 PHE 146 HB3 -0.11 0.01 -0.03 -0.04 3.06 2.89 1z42A1 PHE 146 HD2 -0.09 0.16 -0.03 -0.04 7.28 7.28 1z42A1 PHE 146 HE2 0.01 0.02 -0.18 -0.04 7.38 7.19 1z42A1 PHE 146 HZ 0.06 -0.11 -0.14 -0.04 7.32 7.09 1z42A1 LYS 147 H 0.09 0.40 -0.16 -0.55 8.42 8.20 1z42A1 LYS 147 HA 0.04 0.06 0.35 -0.75 4.32 4.02 1z42A1 LYS 147 HB2 0.03 -0.01 -0.01 -0.04 1.87 1.84 1z42A1 LYS 147 HB3 0.04 0.10 0.16 -0.04 1.79 2.05 1z42A1 LYS 147 HG2 0.03 -0.04 -0.29 -0.04 1.46 1.12 1z42A1 LYS 147 HG3 0.04 0.15 -0.15 -0.04 1.46 1.46 1z42A1 LYS 147 HD2 0.02 -0.05 -0.03 -0.04 1.69 1.59 1z42A1 LYS 147 HD3 0.02 -0.05 -0.02 -0.04 1.68 1.59 1z42A1 LYS 147 HE2 0.03 -0.03 -0.07 -0.04 2.99 2.87 1z42A1 LYS 147 HE3 0.03 0.16 -0.03 -0.04 2.99 3.11 1z42A1 GLN 148 H 0.03 0.68 -0.04 -0.55 8.47 8.58 1z42A1 GLN 148 HA 0.02 0.01 0.41 -0.75 4.36 4.04 1z42A1 GLN 148 HB2 0.02 0.09 0.20 -0.04 2.15 2.41 1z42A1 GLN 148 HB3 0.02 -0.06 0.01 -0.04 2.02 1.95 1z42A1 GLN 148 HG2 0.02 -0.07 0.04 -0.04 2.40 2.35 1z42A1 GLN 148 HG3 0.02 0.03 0.08 -0.04 2.39 2.48 1z42A1 GLN 148 HE21 0.02 -0.06 -0.06 -0.04 6.97 6.82 1z42A1 GLN 148 HE22 0.02 -0.00 -0.01 -0.04 7.69 7.65 1z42A1 ALA 149 H -0.03 0.48 -0.32 -0.55 8.40 7.99 1z42A1 ALA 149 HA -0.04 0.10 0.49 -0.75 4.34 4.13 1z42A1 ALA 149 HB3 -0.11 0.02 0.13 -0.04 1.41 1.40 1z42A1 ALA 150 H -0.05 0.59 -0.15 -0.55 8.40 8.25 1z42A1 ALA 150 HA -0.25 -0.03 0.39 -0.75 4.34 3.69 1z42A1 ALA 150 HB3 -0.07 0.05 0.10 -0.04 1.41 1.45 1z42A1 ALA 151 H -0.01 0.49 -0.25 -0.55 8.40 8.09 1z42A1 ALA 151 HA 0.06 0.11 0.42 -0.75 4.34 4.18 1z42A1 ALA 151 HB3 0.03 0.03 0.10 -0.04 1.41 1.52 1z42A1 ARG 152 H -0.03 0.43 -0.28 -0.55 8.46 8.03 1z42A1 ARG 152 HA 0.02 -0.02 0.47 -0.75 4.34 4.05 1z42A1 ARG 152 HB2 -0.02 0.21 0.14 -0.04 1.90 2.18 1z42A1 ARG 152 HB3 0.04 -0.14 -0.00 -0.04 1.80 1.65 1z42A1 ARG 152 HG2 0.01 -0.11 -0.03 -0.04 1.67 1.50 1z42A1 ARG 152 HG3 0.00 0.42 0.07 -0.04 1.67 2.13 1z42A1 ARG 152 HD2 0.03 0.22 -0.24 -0.04 3.22 3.19 1z42A1 ARG 152 HD3 0.02 -0.12 -0.40 -0.04 3.22 2.68 1z42A1 ALA 153 H -0.13 0.56 -0.13 -0.55 8.40 8.15 1z42A1 ALA 153 HA 0.00 -0.04 0.36 -0.75 4.34 3.91 1z42A1 ALA 153 HB3 -0.45 0.04 0.06 -0.04 1.41 1.01 1z42A1 LYS 154 H -0.07 0.51 -0.22 -0.55 8.42 8.08 1z42A1 LYS 154 HA 0.15 0.11 0.43 -0.75 4.32 4.26 1z42A1 LYS 154 HB2 0.34 0.05 0.13 -0.04 1.87 2.34 1z42A1 LYS 154 HB3 0.14 0.10 0.19 -0.04 1.79 2.18 1z42A1 LYS 154 HG2 0.19 -0.04 -0.16 -0.04 1.46 1.40 1z42A1 LYS 154 HG3 0.49 -0.01 0.07 -0.04 1.46 1.96 1z42A1 LYS 154 HD2 0.37 0.10 0.17 -0.04 1.69 2.28 1z42A1 LYS 154 HD3 0.17 0.00 0.09 -0.04 1.68 1.90 1z42A1 LYS 154 HE2 0.07 0.00 0.02 -0.04 2.99 3.04 1z42A1 LYS 154 HE3 0.09 -0.05 -0.00 -0.04 2.99 2.98 1z42A1 GLU 155 H 0.05 0.45 -0.13 -0.55 8.60 8.42 1z42A1 GLU 155 HA 0.05 0.02 0.41 -0.75 4.29 4.01 1z42A1 GLU 155 HB2 0.04 0.06 0.17 -0.04 2.09 2.32 1z42A1 GLU 155 HB3 0.03 0.05 0.13 -0.04 1.99 2.17 1z42A1 GLU 155 HG2 0.02 -0.00 -0.04 -0.04 2.34 2.28 1z42A1 GLU 155 HG3 0.03 -0.02 0.07 -0.04 2.34 2.38 1z42A1 ALA 156 H 0.05 0.46 -0.32 -0.55 8.40 8.04 1z42A1 ALA 156 HA 0.02 -0.01 0.42 -0.75 4.34 4.01 1z42A1 ALA 156 HB3 0.12 -0.04 0.02 -0.04 1.41 1.47 1z42A1 GLY 157 H 0.02 0.40 -0.51 -0.55 8.43 7.79 1z42A1 GLY 157 HA2 -0.00 0.06 0.26 -0.51 4.01 3.82 1z42A1 GLY 157 HA3 -0.11 0.06 0.68 -0.51 4.01 4.13 1z42A1 PHE 158 H 0.05 0.40 0.04 -0.55 8.34 8.27 1z42A1 PHE 158 HA -0.10 0.03 0.47 -0.75 4.62 4.26 1z42A1 PHE 158 HB2 -0.34 0.03 -0.04 -0.04 3.15 2.76 1z42A1 PHE 158 HB3 -0.29 0.05 -0.01 -0.04 3.06 2.78 1z42A1 PHE 158 HD2 -0.27 0.08 -0.20 -0.04 7.28 6.84 1z42A1 PHE 158 HE2 -0.56 -0.00 -0.11 -0.04 7.38 6.66 1z42A1 PHE 158 HZ -0.73 -0.08 -0.05 -0.04 7.32 6.42 1z42A1 ASP 159 H 0.10 0.55 0.42 -0.55 8.40 8.93 1z42A1 ASP 159 HA 0.24 0.13 0.70 -0.75 4.63 4.94 1z42A1 ASP 159 HB2 0.05 -0.02 0.15 -0.04 2.71 2.85 1z42A1 ASP 159 HB3 0.08 0.02 0.05 -0.04 2.70 2.81 1z42A1 VAL 160 H 0.03 0.27 0.25 -0.55 8.24 8.24 1z42A1 VAL 160 HA 0.23 0.36 0.87 -0.75 4.13 4.84 1z42A1 VAL 160 HB -0.27 -0.14 -0.17 -0.04 2.12 1.50 1z42A1 VAL 160 HG13 -0.96 -0.00 -0.34 -0.04 0.97 -0.37 1z42A1 VAL 160 HG23 -0.14 0.01 -0.31 -0.04 0.95 0.47 1z42A1 ILE 161 H -0.11 0.61 0.19 -0.55 8.25 8.39 1z42A1 ILE 161 HA -0.45 0.13 1.02 -0.75 4.18 4.13 1z42A1 ILE 161 HB -0.62 0.09 0.09 -0.04 1.89 1.42 1z42A1 ILE 161 HG12 -0.82 -0.03 -0.06 -0.04 1.49 0.54 1z42A1 ILE 161 HG13 -1.63 0.02 -0.40 -0.04 1.21 -0.84 1z42A1 ILE 161 HG23 -0.32 -0.02 -0.14 -0.04 0.93 0.40 1z42A1 ILE 161 HD13 -1.31 0.00 -0.05 -0.04 0.88 -0.51 1z42A1 GLU 162 H -0.21 0.69 0.33 -0.55 8.60 8.86 1z42A1 GLU 162 HA 0.05 0.38 1.04 -0.75 4.29 5.00 1z42A1 GLU 162 HB2 0.09 0.00 -0.23 -0.04 2.09 1.92 1z42A1 GLU 162 HB3 -0.03 -0.01 -0.11 -0.04 1.99 1.79 1z42A1 GLU 162 HG2 0.01 -0.06 -0.60 -0.04 2.34 1.65 1z42A1 GLU 162 HG3 0.11 -0.01 -0.41 -0.04 2.34 1.98 1z42A1 ILE 163 H 0.04 0.67 0.31 -0.55 8.25 8.72 1z42A1 ILE 163 HA 0.06 0.14 0.80 -0.75 4.18 4.42 1z42A1 ILE 163 HB -0.03 -0.00 0.19 -0.04 1.89 2.01 1z42A1 ILE 163 HG12 -0.04 -0.02 -0.07 -0.04 1.49 1.33 1z42A1 ILE 163 HG13 -0.02 0.06 -0.09 -0.04 1.21 1.12 1z42A1 ILE 163 HG23 -0.20 -0.02 -0.20 -0.04 0.93 0.47 1z42A1 ILE 163 HD13 -0.09 0.01 -0.11 -0.04 0.88 0.65 1z42A1 HIS 164 H 0.22 0.67 0.24 -0.55 8.41 8.99 1z42A1 HIS 164 HA 0.02 0.04 0.61 -0.75 4.63 4.54 1z42A1 HIS 164 HB2 0.06 0.10 -0.08 -0.04 3.26 3.31 1z42A1 HIS 164 HB3 0.13 -0.11 0.25 -0.04 3.20 3.43 1z42A1 HIS 164 HD2 0.04 -0.03 -0.12 -0.04 6.97 6.81 1z42A1 HIS 164 HE1 -0.18 -0.09 -0.41 -0.04 7.75 7.03 1z42A1 ALA 165 H 0.12 0.61 0.26 -0.55 8.40 8.86 1z42A1 ALA 165 HA 0.08 -0.00 0.76 -0.75 4.34 4.43 1z42A1 ALA 165 HB3 -0.02 0.04 -0.01 -0.04 1.41 1.38 1z42A1 ALA 166 H 0.39 0.11 -0.33 -0.55 8.40 8.01 1z42A1 ALA 166 HA -0.10 0.15 0.86 -0.75 4.34 4.49 1z42A1 ALA 166 HB3 -0.21 -0.04 -0.43 -0.04 1.41 0.69 1z42A1 HIS 167 H 0.14 0.15 -0.01 -0.55 8.41 8.15 1z42A1 HIS 167 HA 0.06 0.33 0.31 -0.75 4.63 4.58 1z42A1 HIS 167 HB2 0.13 0.05 -0.20 -0.04 3.26 3.20 1z42A1 HIS 167 HB3 -0.08 0.06 0.12 -0.04 3.20 3.25 1z42A1 HIS 167 HD2 0.09 0.14 -0.04 -0.04 6.97 7.11 1z42A1 HIS 167 HE1 0.10 0.07 -0.09 -0.04 7.75 7.78 1z42A1 GLY 168 H 0.60 -0.02 -0.37 -0.55 8.43 8.10 1z42A1 GLY 168 HA2 -0.38 -0.09 0.17 -0.51 4.01 3.20 1z42A1 GLY 168 HA3 -0.26 0.36 0.27 -0.51 4.01 3.87 1z42A1 TYR 169 H -0.12 0.27 -0.50 -0.55 8.29 7.39 1z42A1 TYR 169 HA 0.00 0.29 0.53 -0.75 4.56 4.63 1z42A1 TYR 169 HB2 -0.17 0.02 0.00 -0.04 3.06 2.88 1z42A1 TYR 169 HB3 -0.01 0.10 0.17 -0.04 2.98 3.20 1z42A1 TYR 169 HD2 -0.34 0.11 -0.02 -0.04 7.15 6.86 1z42A1 TYR 169 HE2 0.11 -0.01 -0.05 -0.04 6.85 6.86 1z42A1 LEU 170 H 0.31 0.55 0.08 -0.55 8.37 8.76 1z42A1 LEU 170 HA 0.21 0.04 0.29 -0.75 4.35 4.13 1z42A1 LEU 170 HB2 0.24 -0.04 0.07 -0.04 1.64 1.86 1z42A1 LEU 170 HB3 0.31 -0.03 0.15 -0.04 1.64 2.02 1z42A1 LEU 170 HG 0.30 0.01 -0.27 -0.04 1.64 1.64 1z42A1 LEU 170 HD13 0.10 0.00 -0.05 -0.04 0.93 0.94 1z42A1 LEU 170 HD23 -0.25 -0.00 -0.08 -0.04 0.89 0.51 1z42A1 ILE 171 H 0.25 0.20 -0.02 -0.55 8.25 8.13 1z42A1 ILE 171 HA 0.39 0.05 0.39 -0.75 4.18 4.26 1z42A1 ILE 171 HB 0.06 0.04 0.14 -0.04 1.89 2.09 1z42A1 ILE 171 HG12 -0.42 -0.01 -0.05 -0.04 1.49 0.96 1z42A1 ILE 171 HG13 0.04 -0.07 0.05 -0.04 1.21 1.19 1z42A1 ILE 171 HG23 -0.09 0.01 -0.10 -0.04 0.93 0.71 1z42A1 ILE 171 HD13 -0.56 0.05 -0.15 -0.04 0.88 0.18 1z42A1 HIS 172 H 0.25 0.11 -0.40 -0.55 8.41 7.82 1z42A1 HIS 172 HA 0.10 0.08 0.35 -0.75 4.63 4.40 1z42A1 HIS 172 HB2 0.06 0.04 -0.37 -0.04 3.26 2.95 1z42A1 HIS 172 HB3 0.05 0.14 -0.23 -0.04 3.20 3.12 1z42A1 HIS 172 HD2 0.12 -0.02 0.07 -0.04 6.97 7.09 1z42A1 HIS 172 HE1 0.06 0.00 -0.11 -0.04 7.75 7.66 1z42A1 GLU 173 H 0.17 0.56 -0.35 -0.55 8.60 8.42 1z42A1 GLU 173 HA -0.05 -0.04 0.34 -0.75 4.29 3.78 1z42A1 GLU 173 HB2 0.07 0.17 0.14 -0.04 2.09 2.44 1z42A1 GLU 173 HB3 -0.10 -0.06 0.02 -0.04 1.99 1.81 1z42A1 GLU 173 HG2 -0.06 -0.01 0.03 -0.04 2.34 2.26 1z42A1 GLU 173 HG3 -0.03 0.11 -0.20 -0.04 2.34 2.18 1z42A1 PHE 174 H 0.38 0.34 -0.22 -0.55 8.34 8.28 1z42A1 PHE 174 HA 0.01 -0.01 0.55 -0.75 4.62 4.42 1z42A1 PHE 174 HB2 0.14 0.07 0.21 -0.04 3.15 3.52 1z42A1 PHE 174 HB3 0.08 0.12 0.08 -0.04 3.06 3.30 1z42A1 PHE 174 HD2 -0.07 0.25 0.05 -0.04 7.28 7.47 1z42A1 PHE 174 HE2 -0.42 -0.07 -0.06 -0.04 7.38 6.79 1z42A1 PHE 174 HZ -0.54 -0.01 -0.09 -0.04 7.32 6.64 1z42A1 LEU 175 H 0.23 0.35 -0.08 -0.55 8.37 8.33 1z42A1 LEU 175 HA 0.11 0.10 0.30 -0.75 4.35 4.11 1z42A1 LEU 175 HB2 0.21 0.06 0.16 -0.04 1.64 2.02 1z42A1 LEU 175 HB3 0.03 -0.12 -0.03 -0.04 1.64 1.48 1z42A1 LEU 175 HG 0.01 0.14 0.03 -0.04 1.64 1.78 1z42A1 LEU 175 HD13 -0.05 -0.03 -0.04 -0.04 0.93 0.77 1z42A1 LEU 175 HD23 -0.58 0.02 -0.06 -0.04 0.89 0.22 1z42A1 SER 176 H 0.18 0.44 -0.18 -0.55 8.46 8.35 1z42A1 SER 176 HA 0.18 0.19 0.86 -0.75 4.49 4.96 1z42A1 SER 176 HB2 0.25 -0.02 0.06 -0.04 3.95 4.20 1z42A1 SER 176 HB3 0.07 0.09 0.11 -0.04 3.93 4.16 1z42A1 PRO 177 HA 0.12 0.28 0.54 -0.51 4.44 4.86 1z42A1 PRO 177 HB2 0.08 0.02 0.07 -0.04 2.28 2.41 1z42A1 PRO 177 HB3 0.09 0.06 0.16 -0.04 2.02 2.28 1z42A1 PRO 177 HG2 0.08 0.16 0.15 -0.04 2.03 2.38 1z42A1 PRO 177 HG3 0.07 0.01 0.08 -0.04 2.03 2.16 1z42A1 PRO 177 HD2 0.12 -0.09 0.26 -0.04 3.68 3.93 1z42A1 PRO 177 HD3 0.13 0.25 0.24 -0.04 3.65 4.23 1z42A1 LEU 178 H 0.08 -0.01 -0.32 -0.55 8.37 7.57 1z42A1 LEU 178 HA 0.11 0.11 0.38 -0.75 4.35 4.19 1z42A1 LEU 178 HB2 0.03 -0.07 -0.04 -0.04 1.64 1.52 1z42A1 LEU 178 HB3 0.02 0.05 -0.06 -0.04 1.64 1.61 1z42A1 LEU 178 HG 0.07 -0.04 -0.07 -0.04 1.64 1.56 1z42A1 LEU 178 HD13 0.05 -0.03 -0.10 -0.04 0.93 0.82 1z42A1 LEU 178 HD23 0.06 0.04 -0.18 -0.04 0.89 0.77 1z42A1 SER 179 H -0.00 0.22 -0.28 -0.55 8.46 7.85 1z42A1 SER 179 HA -0.17 0.19 0.84 -0.75 4.49 4.59 1z42A1 SER 179 HB2 -0.11 -0.05 0.10 -0.04 3.95 3.85 1z42A1 SER 179 HB3 -0.08 -0.01 -0.04 -0.04 3.93 3.76 1z42A1 ASN 180 H 0.01 0.29 0.01 -0.55 8.53 8.29 1z42A1 ASN 180 HA -0.15 -0.00 0.88 -0.75 4.76 4.73 1z42A1 ASN 180 HB2 -0.07 0.29 0.17 -0.04 2.88 3.23 1z42A1 ASN 180 HB3 0.05 -0.00 0.11 -0.04 2.79 2.90 1z42A1 ASN 180 HD21 0.15 0.46 0.28 -0.04 7.03 7.88 1z42A1 ASN 180 HD22 0.11 0.61 0.31 -0.04 7.74 8.73 1z42A1 HIS 181 H -0.01 0.15 -0.06 -0.55 8.41 7.94 1z42A1 HIS 181 HA -0.01 0.24 0.79 -0.75 4.63 4.90 1z42A1 HIS 181 HB2 -0.03 -0.05 -0.04 -0.04 3.26 3.10 1z42A1 HIS 181 HB3 -0.01 -0.04 0.12 -0.04 3.20 3.22 1z42A1 HIS 181 HD2 -0.01 0.24 -0.62 -0.04 6.97 6.54 1z42A1 HIS 181 HE1 -0.01 -0.05 -0.06 -0.04 7.75 7.59 1z42A1 ARG 182 H 0.03 0.09 -0.24 -0.55 8.46 7.79 1z42A1 ARG 182 HA 0.03 0.05 0.38 -0.75 4.34 4.04 1z42A1 ARG 182 HB2 0.06 0.07 -0.17 -0.04 1.90 1.81 1z42A1 ARG 182 HB3 0.07 -0.24 -0.05 -0.04 1.80 1.55 1z42A1 ARG 182 HG2 -0.04 0.13 0.06 -0.04 1.67 1.77 1z42A1 ARG 182 HG3 -0.12 -0.06 -0.07 -0.04 1.67 1.38 1z42A1 ARG 182 HD2 -0.29 0.00 0.06 -0.04 3.22 2.95 1z42A1 ARG 182 HD3 0.08 0.13 -0.18 -0.04 3.22 3.20 1z42A1 THR 183 H 0.04 0.08 0.14 -0.55 8.28 7.99 1z42A1 THR 183 HA 0.03 0.28 0.83 -0.75 4.39 4.77 1z42A1 THR 183 HB 0.02 -0.01 0.18 -0.04 4.32 4.47 1z42A1 THR 183 HG23 0.02 0.04 -0.05 -0.04 1.22 1.18 1z42A1 ASP 184 H 0.06 -0.01 -0.16 -0.55 8.40 7.74 1z42A1 ASP 184 HA 0.03 0.29 0.90 -0.75 4.63 5.09 1z42A1 ASP 184 HB2 0.06 -0.04 0.19 -0.04 2.71 2.88 1z42A1 ASP 184 HB3 0.06 0.04 0.01 -0.04 2.70 2.77 1z42A1 GLU 185 H -0.03 0.13 0.13 -0.55 8.60 8.29 1z42A1 GLU 185 HA -0.08 0.13 0.35 -0.75 4.29 3.94 1z42A1 GLU 185 HB2 -0.26 0.06 0.11 -0.04 2.09 1.97 1z42A1 GLU 185 HB3 -0.13 -0.00 0.13 -0.04 1.99 1.95 1z42A1 GLU 185 HG2 -0.17 -0.11 0.06 -0.04 2.34 2.08 1z42A1 GLU 185 HG3 -1.07 0.07 -0.23 -0.04 2.34 1.07 1z42A1 TYR 186 H 0.13 -0.09 -0.58 -0.55 8.29 7.19 1z42A1 TYR 186 HA 0.10 0.37 0.86 -0.75 4.56 5.14 1z42A1 TYR 186 HB2 0.16 -0.09 -0.01 -0.04 3.06 3.08 1z42A1 TYR 186 HB3 0.32 0.06 0.14 -0.04 2.98 3.46 1z42A1 TYR 186 HD2 0.04 -0.05 -0.05 -0.04 7.15 7.05 1z42A1 TYR 186 HE2 0.01 0.01 -0.12 -0.04 6.85 6.71 1z42A1 GLY 187 H 0.09 0.51 -0.27 -0.55 8.43 8.22 1z42A1 GLY 187 HA2 0.13 0.25 0.63 -0.51 4.01 4.51 1z42A1 GLY 187 HA3 0.09 -0.04 0.10 -0.51 4.01 3.65 1z42A1 GLY 188 H 0.09 0.26 0.03 -0.55 8.43 8.26 1z42A1 GLY 188 HA2 0.05 0.05 0.31 -0.51 4.01 3.91 1z42A1 GLY 188 HA3 0.05 0.10 0.89 -0.51 4.01 4.54 1z42A1 SER 189 H 0.06 0.15 0.08 -0.55 8.46 8.21 1z42A1 SER 189 HA 0.09 0.16 0.43 -0.75 4.49 4.42 1z42A1 SER 189 HB2 0.10 0.03 0.16 -0.04 3.95 4.19 1z42A1 SER 189 HB3 0.06 0.07 0.14 -0.04 3.93 4.16 1z42A1 PRO 190 HA 0.35 0.19 0.46 -0.51 4.44 4.93 1z42A1 PRO 190 HB2 0.39 0.08 -0.01 -0.04 2.28 2.70 1z42A1 PRO 190 HB3 0.13 0.06 0.13 -0.04 2.02 2.29 1z42A1 PRO 190 HG2 0.31 -0.02 0.10 -0.04 2.03 2.38 1z42A1 PRO 190 HG3 0.10 0.08 0.09 -0.04 2.03 2.25 1z42A1 PRO 190 HD2 0.12 0.05 0.25 -0.04 3.68 4.06 1z42A1 PRO 190 HD3 0.10 0.19 0.19 -0.04 3.65 4.09 1z42A1 GLU 191 H 0.22 0.09 -0.22 -0.55 8.60 8.15 1z42A1 GLU 191 HA -0.18 0.14 0.37 -0.75 4.29 3.87 1z42A1 GLU 191 HB2 0.02 -0.08 0.02 -0.04 2.09 2.02 1z42A1 GLU 191 HB3 -0.12 0.06 -0.07 -0.04 1.99 1.82 1z42A1 GLU 191 HG2 -0.10 0.04 -0.00 -0.04 2.34 2.23 1z42A1 GLU 191 HG3 -0.37 0.07 -0.01 -0.04 2.34 1.99 1z42A1 ASN 192 H 0.10 0.02 -0.38 -0.55 8.53 7.71 1z42A1 ASN 192 HA 0.02 0.14 0.47 -0.75 4.76 4.64 1z42A1 ASN 192 HB2 0.08 -0.11 -0.22 -0.04 2.88 2.59 1z42A1 ASN 192 HB3 0.07 -0.02 -0.49 -0.04 2.79 2.31 1z42A1 ASN 192 HD21 -0.02 -0.13 -0.03 -0.04 7.03 6.81 1z42A1 ASN 192 HD22 0.02 0.49 0.03 -0.04 7.74 8.24 1z42A1 ARG 193 H 0.20 0.55 -0.30 -0.55 8.46 8.35 1z42A1 ARG 193 HA 0.23 0.22 0.34 -0.75 4.34 4.38 1z42A1 ARG 193 HB2 0.28 -0.07 0.05 -0.04 1.90 2.12 1z42A1 ARG 193 HB3 0.22 0.11 0.07 -0.04 1.80 2.16 1z42A1 ARG 193 HG2 0.15 0.07 0.00 -0.04 1.67 1.85 1z42A1 ARG 193 HG3 0.16 -0.10 -0.21 -0.04 1.67 1.47 1z42A1 ARG 193 HD2 0.18 0.19 -0.15 -0.04 3.22 3.41 1z42A1 ARG 193 HD3 0.13 -0.07 -0.07 -0.04 3.22 3.17 1z42A1 TYR 194 H 0.31 0.32 -0.51 -0.55 8.29 7.85 1z42A1 TYR 194 HA -0.09 0.05 0.56 -0.75 4.56 4.32 1z42A1 TYR 194 HB2 0.28 0.03 0.06 -0.04 3.06 3.39 1z42A1 TYR 194 HB3 0.10 0.11 0.09 -0.04 2.98 3.24 1z42A1 TYR 194 HD2 -0.32 0.01 -0.07 -0.04 7.15 6.74 1z42A1 TYR 194 HE2 0.02 0.04 -0.04 -0.04 6.85 6.83 1z42A1 ARG 195 H 0.12 0.32 -0.42 -0.55 8.46 7.93 1z42A1 ARG 195 HA -0.05 0.00 0.31 -0.75 4.34 3.84 1z42A1 ARG 195 HB2 -0.03 0.13 0.22 -0.04 1.90 2.17 1z42A1 ARG 195 HB3 0.07 0.06 0.10 -0.04 1.80 1.99 1z42A1 ARG 195 HG2 -0.03 -0.09 -0.15 -0.04 1.67 1.35 1z42A1 ARG 195 HG3 -0.10 -0.02 0.03 -0.04 1.67 1.54 1z42A1 ARG 195 HD2 -0.86 -0.06 -0.17 -0.04 3.22 2.09 1z42A1 ARG 195 HD3 -0.33 -0.09 -0.05 -0.04 3.22 2.70 1z42A1 PHE 196 H 0.23 0.30 -0.29 -0.55 8.34 8.03 1z42A1 PHE 196 HA -0.13 0.01 0.36 -0.75 4.62 4.10 1z42A1 PHE 196 HB2 -0.58 0.04 0.07 -0.04 3.15 2.64 1z42A1 PHE 196 HB3 -0.38 0.07 0.05 -0.04 3.06 2.76 1z42A1 PHE 196 HD2 -0.53 0.01 -0.03 -0.04 7.28 6.70 1z42A1 PHE 196 HE2 -0.29 0.01 -0.11 -0.04 7.38 6.94 1z42A1 PHE 196 HZ -0.18 -0.03 -0.12 -0.04 7.32 6.95 1z42A1 LEU 197 H -0.26 0.26 -0.18 -0.55 8.37 7.64 1z42A1 LEU 197 HA -0.57 -0.01 0.41 -0.75 4.35 3.43 1z42A1 LEU 197 HB2 -0.33 -0.05 0.06 -0.04 1.64 1.28 1z42A1 LEU 197 HB3 -0.70 0.17 0.11 -0.04 1.64 1.17 1z42A1 LEU 197 HG -0.38 0.05 -0.22 -0.04 1.64 1.05 1z42A1 LEU 197 HD13 -0.26 -0.03 -0.02 -0.04 0.93 0.58 1z42A1 LEU 197 HD23 -0.10 0.01 -0.08 -0.04 0.89 0.68 1z42A1 ARG 198 H -0.57 0.58 -0.16 -0.55 8.46 7.76 1z42A1 ARG 198 HA -0.29 0.06 0.37 -0.75 4.34 3.73 1z42A1 ARG 198 HB2 -0.24 0.02 -0.01 -0.04 1.90 1.63 1z42A1 ARG 198 HB3 -0.17 0.07 0.12 -0.04 1.80 1.78 1z42A1 ARG 198 HG2 -0.07 -0.03 -0.27 -0.04 1.67 1.26 1z42A1 ARG 198 HG3 0.00 0.03 0.00 -0.04 1.67 1.66 1z42A1 ARG 198 HD2 -0.07 -0.03 -0.04 -0.04 3.22 3.04 1z42A1 ARG 198 HD3 -0.07 -0.02 -0.05 -0.04 3.22 3.05 1z42A1 GLU 199 H -0.16 0.66 -0.10 -0.55 8.60 8.45 1z42A1 GLU 199 HA -0.07 0.02 0.42 -0.75 4.29 3.90 1z42A1 GLU 199 HB2 -0.04 0.11 0.13 -0.04 2.09 2.25 1z42A1 GLU 199 HB3 -0.02 -0.08 0.02 -0.04 1.99 1.87 1z42A1 GLU 199 HG2 -0.01 -0.04 0.01 -0.04 2.34 2.26 1z42A1 GLU 199 HG3 -0.01 0.14 0.05 -0.04 2.34 2.47 1z42A1 ILE 200 H -0.35 0.43 -0.24 -0.55 8.25 7.55 1z42A1 ILE 200 HA -0.22 -0.00 0.45 -0.75 4.18 3.65 1z42A1 ILE 200 HB -0.54 0.12 0.17 -0.04 1.89 1.59 1z42A1 ILE 200 HG12 -0.64 -0.06 0.06 -0.04 1.49 0.81 1z42A1 ILE 200 HG13 -0.85 0.21 0.09 -0.04 1.21 0.62 1z42A1 ILE 200 HG23 -0.49 -0.02 -0.15 -0.04 0.93 0.24 1z42A1 ILE 200 HD13 -1.75 -0.04 -0.11 -0.04 0.88 -1.06 1z42A1 ILE 201 H -0.21 0.63 -0.10 -0.55 8.25 8.02 1z42A1 ILE 201 HA -0.05 0.00 0.34 -0.75 4.18 3.71 1z42A1 ILE 201 HB -0.07 0.10 0.14 -0.04 1.89 2.01 1z42A1 ILE 201 HG12 -0.04 -0.03 -0.06 -0.04 1.49 1.32 1z42A1 ILE 201 HG13 -0.16 0.04 0.05 -0.04 1.21 1.10 1z42A1 ILE 201 HG23 0.03 0.00 -0.22 -0.04 0.93 0.71 1z42A1 ILE 201 HD13 -0.00 -0.02 -0.14 -0.04 0.88 0.68 1z42A1 ASP 202 H -0.06 0.51 -0.13 -0.55 8.40 8.17 1z42A1 ASP 202 HA 0.00 0.12 0.41 -0.75 4.63 4.41 1z42A1 ASP 202 HB2 -0.04 0.02 0.13 -0.04 2.71 2.78 1z42A1 ASP 202 HB3 -0.01 -0.06 -0.02 -0.04 2.70 2.56 1z42A1 GLU 203 H -0.04 0.54 -0.16 -0.55 8.60 8.39 1z42A1 GLU 203 HA 0.01 0.02 0.50 -0.75 4.29 4.06 1z42A1 GLU 203 HB2 -0.03 0.13 0.17 -0.04 2.09 2.32 1z42A1 GLU 203 HB3 0.01 -0.09 -0.02 -0.04 1.99 1.85 1z42A1 GLU 203 HG2 -0.02 0.09 0.05 -0.04 2.34 2.42 1z42A1 GLU 203 HG3 -0.00 -0.09 -0.06 -0.04 2.34 2.15 1z42A1 VAL 204 H -0.00 0.70 -0.05 -0.55 8.24 8.33 1z42A1 VAL 204 HA 0.06 -0.05 0.41 -0.75 4.13 3.79 1z42A1 VAL 204 HB 0.04 0.16 0.11 -0.04 2.12 2.39 1z42A1 VAL 204 HG13 0.11 -0.00 -0.13 -0.04 0.97 0.90 1z42A1 VAL 204 HG23 0.01 0.01 -0.07 -0.04 0.95 0.86 1z42A1 LYS 205 H 0.05 0.45 -0.37 -0.55 8.42 8.00 1z42A1 LYS 205 HA 0.10 0.25 0.44 -0.75 4.32 4.35 1z42A1 LYS 205 HB2 0.03 0.11 0.20 -0.04 1.87 2.17 1z42A1 LYS 205 HB3 0.02 -0.09 -0.02 -0.04 1.79 1.66 1z42A1 LYS 205 HG2 0.03 -0.04 0.06 -0.04 1.46 1.47 1z42A1 LYS 205 HG3 0.07 -0.02 0.05 -0.04 1.46 1.52 1z42A1 LYS 205 HD2 0.04 0.16 -0.02 -0.04 1.69 1.84 1z42A1 LYS 205 HD3 0.03 0.06 -0.27 -0.04 1.68 1.46 1z42A1 LYS 205 HE2 0.01 -0.14 0.03 -0.04 2.99 2.85 1z42A1 LYS 205 HE3 0.02 -0.07 0.02 -0.04 2.99 2.92 1z42A1 GLN 206 H 0.04 0.34 -0.45 -0.55 8.47 7.86 1z42A1 GLN 206 HA 0.02 0.03 0.44 -0.75 4.36 4.09 1z42A1 GLN 206 HB2 0.03 0.23 0.16 -0.04 2.15 2.53 1z42A1 GLN 206 HB3 0.02 -0.12 0.07 -0.04 2.02 1.95 1z42A1 GLN 206 HG2 0.02 0.24 0.10 -0.04 2.40 2.72 1z42A1 GLN 206 HG3 0.01 -0.13 0.04 -0.04 2.39 2.28 1z42A1 GLN 206 HE21 0.01 -0.05 0.01 -0.04 6.97 6.90 1z42A1 GLN 206 HE22 0.01 -0.05 0.02 -0.04 7.69 7.63 1z42A1 VAL 207 H 0.10 0.42 -0.32 -0.55 8.24 7.90 1z42A1 VAL 207 HA 0.07 0.17 0.99 -0.75 4.13 4.61 1z42A1 VAL 207 HB 0.09 -0.09 0.11 -0.04 2.12 2.19 1z42A1 VAL 207 HG13 0.05 -0.02 -0.16 -0.04 0.97 0.80 1z42A1 VAL 207 HG23 0.10 0.05 -0.07 -0.04 0.95 1.00 1z42A1 TRP 208 H 0.20 0.42 -0.01 -0.55 7.97 8.02 1z42A1 TRP 208 HA -0.01 0.03 0.86 -0.75 4.62 4.75 1z42A1 TRP 208 HB2 -0.01 -0.02 -0.19 -0.04 3.23 2.97 1z42A1 TRP 208 HB3 -0.01 0.11 0.01 -0.04 3.23 3.31 1z42A1 TRP 208 HD1 -0.01 -0.01 -0.22 -0.04 7.22 6.94 1z42A1 TRP 208 HE1 -0.04 0.45 -0.45 -0.04 10.20 10.12 1z42A1 TRP 208 HE3 -0.01 0.05 0.06 -0.04 7.59 7.65 1z42A1 TRP 208 HZ2 -0.06 0.19 -0.16 -0.04 7.44 7.36 1z42A1 TRP 208 HZ3 0.00 0.04 0.02 -0.04 7.13 7.15 1z42A1 TRP 208 HH2 -0.01 0.22 -0.13 -0.04 7.19 7.23 1z42A1 ASP 209 H -0.49 0.09 0.11 -0.55 8.40 7.56 1z42A1 ASP 209 HA -0.27 0.27 0.86 -0.75 4.63 4.74 1z42A1 ASP 209 HB2 -0.29 -0.04 0.02 -0.04 2.71 2.35 1z42A1 ASP 209 HB3 -0.19 -0.01 0.13 -0.04 2.70 2.58 1z42A1 GLY 210 H -2.36 -0.05 -0.07 -0.55 8.43 5.41 1z42A1 GLY 210 HA2 -0.54 0.03 0.53 -0.51 4.01 3.52 1z42A1 GLY 210 HA3 -1.34 0.11 0.36 -0.51 4.01 2.62 1z42A1 PRO 211 HA 0.14 0.01 0.39 -0.51 4.44 4.47 1z42A1 PRO 211 HB2 0.04 -0.09 0.07 -0.04 2.28 2.26 1z42A1 PRO 211 HB3 0.17 -0.01 -0.02 -0.04 2.02 2.13 1z42A1 PRO 211 HG2 0.07 0.07 0.08 -0.04 2.03 2.21 1z42A1 PRO 211 HG3 0.06 0.16 0.06 -0.04 2.03 2.26 1z42A1 PRO 211 HD2 0.20 0.52 0.36 -0.04 3.68 4.72 1z42A1 PRO 211 HD3 -0.10 -0.04 0.31 -0.04 3.65 3.78 1z42A1 LEU 212 H 0.26 0.15 0.20 -0.55 8.37 8.44 1z42A1 LEU 212 HA 0.25 0.25 1.04 -0.75 4.35 5.13 1z42A1 LEU 212 HB2 0.35 0.16 -0.09 -0.04 1.64 2.01 1z42A1 LEU 212 HB3 0.20 -0.01 0.18 -0.04 1.64 1.97 1z42A1 LEU 212 HG 0.15 -0.07 -0.26 -0.04 1.64 1.42 1z42A1 LEU 212 HD13 0.11 0.03 -0.02 -0.04 0.93 1.02 1z42A1 LEU 212 HD23 0.13 0.00 -0.11 -0.04 0.89 0.86 1z42A1 PHE 213 H 0.17 0.68 0.35 -0.55 8.34 8.99 1z42A1 PHE 213 HA 0.06 0.30 0.95 -0.75 4.62 5.18 1z42A1 PHE 213 HB2 0.06 -0.07 -0.06 -0.04 3.15 3.03 1z42A1 PHE 213 HB3 0.06 -0.07 -0.11 -0.04 3.06 2.90 1z42A1 PHE 213 HD2 0.18 -0.05 -0.54 -0.04 7.28 6.83 1z42A1 PHE 213 HE2 0.12 0.02 -0.26 -0.04 7.38 7.21 1z42A1 PHE 213 HZ 0.08 0.06 -0.24 -0.04 7.32 7.19 1z42A1 VAL 214 H 0.10 0.55 0.32 -0.55 8.24 8.65 1z42A1 VAL 214 HA 0.05 0.09 0.93 -0.75 4.13 4.44 1z42A1 VAL 214 HB 0.05 0.04 0.07 -0.04 2.12 2.24 1z42A1 VAL 214 HG13 0.01 -0.02 -0.22 -0.04 0.97 0.70 1z42A1 VAL 214 HG23 0.04 0.01 -0.20 -0.04 0.95 0.76 1z42A1 ARG 215 H 0.00 0.55 0.22 -0.55 8.46 8.68 1z42A1 ARG 215 HA -0.11 0.29 1.00 -0.75 4.34 4.77 1z42A1 ARG 215 HB2 -0.12 0.01 -0.03 -0.04 1.90 1.72 1z42A1 ARG 215 HB3 -0.14 -0.08 0.08 -0.04 1.80 1.62 1z42A1 ARG 215 HG2 -0.24 -0.17 -0.38 -0.04 1.67 0.84 1z42A1 ARG 215 HG3 -0.20 0.18 -0.04 -0.04 1.67 1.56 1z42A1 ARG 215 HD2 -0.37 -0.01 -0.14 -0.04 3.22 2.65 1z42A1 ARG 215 HD3 -0.33 -0.05 -0.16 -0.04 3.22 2.64 1z42A1 VAL 216 H -0.13 0.59 0.26 -0.55 8.24 8.41 1z42A1 VAL 216 HA -0.10 0.23 0.61 -0.75 4.13 4.12 1z42A1 VAL 216 HB -0.11 -0.01 -0.14 -0.04 2.12 1.83 1z42A1 VAL 216 HG13 0.06 0.04 -0.31 -0.04 0.97 0.72 1z42A1 VAL 216 HG23 -0.16 0.01 -0.24 -0.04 0.95 0.52 1z42A1 SER 217 H -0.36 0.33 0.01 -0.55 8.46 7.90 1z42A1 SER 217 HA -0.18 0.09 0.24 -0.75 4.49 3.88 1z42A1 SER 217 HB2 -0.60 0.03 0.16 -0.04 3.95 3.50 1z42A1 SER 217 HB3 -0.11 -0.00 0.07 -0.04 3.93 3.85 1z42A1 ALA 218 H -0.49 0.88 0.06 -0.55 8.40 8.30 1z42A1 ALA 218 HA -1.23 0.07 0.25 -0.75 4.34 2.67 1z42A1 ALA 218 HB3 -0.94 0.02 0.08 -0.04 1.41 0.53 1z42A1 SER 219 H -0.52 0.07 -0.47 -0.55 8.46 7.00 1z42A1 SER 219 HA -0.23 0.17 0.37 -0.75 4.49 4.04 1z42A1 SER 219 HB2 -0.60 0.09 -0.11 -0.04 3.95 3.29 1z42A1 SER 219 HB3 -1.02 0.01 -0.04 -0.04 3.93 2.84 1z42A1 ASP 220 H -0.06 0.69 0.30 -0.55 8.40 8.78 1z42A1 ASP 220 HA 0.15 0.09 0.82 -0.75 4.63 4.94 1z42A1 ASP 220 HB2 0.08 0.03 0.14 -0.04 2.71 2.93 1z42A1 ASP 220 HB3 0.11 0.06 0.11 -0.04 2.70 2.95 1z42A1 TYR 221 H -0.21 0.04 0.01 -0.55 8.29 7.57 1z42A1 TYR 221 HA 0.09 0.01 0.28 -0.75 4.56 4.18 1z42A1 TYR 221 HB2 0.09 0.13 -0.17 -0.04 3.06 3.06 1z42A1 TYR 221 HB3 0.09 0.08 0.14 -0.04 2.98 3.25 1z42A1 TYR 221 HD2 0.12 0.01 -0.17 -0.04 7.15 7.07 1z42A1 TYR 221 HE2 0.20 0.01 -0.11 -0.04 6.85 6.91 1z42A1 THR 222 H 0.09 0.04 -0.40 -0.55 8.28 7.45 1z42A1 THR 222 HA 0.09 0.17 0.90 -0.75 4.39 4.80 1z42A1 THR 222 HB 0.08 -0.13 -0.11 -0.04 4.32 4.12 1z42A1 THR 222 HG23 0.05 0.07 -0.06 -0.04 1.22 1.24 1z42A1 ASP 223 H 0.05 0.17 0.11 -0.55 8.40 8.19 1z42A1 ASP 223 HA 0.04 -0.01 0.42 -0.75 4.63 4.33 1z42A1 ASP 223 HB2 0.04 0.01 0.13 -0.04 2.71 2.85 1z42A1 ASP 223 HB3 0.03 0.04 0.13 -0.04 2.70 2.86 1z42A1 LYS 224 H 0.03 0.11 0.21 -0.55 8.42 8.21 1z42A1 LYS 224 HA 0.03 0.00 0.36 -0.75 4.32 3.95 1z42A1 LYS 224 HB2 0.04 0.33 0.15 -0.04 1.87 2.34 1z42A1 LYS 224 HB3 0.03 0.00 0.16 -0.04 1.79 1.95 1z42A1 LYS 224 HG2 0.02 -0.01 0.01 -0.04 1.46 1.43 1z42A1 LYS 224 HG3 0.02 -0.12 -0.29 -0.04 1.46 1.03 1z42A1 LYS 224 HD2 0.02 0.04 -0.07 -0.04 1.69 1.64 1z42A1 LYS 224 HD3 0.02 0.03 -0.02 -0.04 1.68 1.67 1z42A1 LYS 224 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.88 1z42A1 LYS 224 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 1z42A1 GLY 225 H 0.05 0.42 -0.35 -0.55 8.43 8.00 1z42A1 GLY 225 HA2 0.07 0.12 0.70 -0.51 4.01 4.38 1z42A1 GLY 225 HA3 0.07 -0.03 0.26 -0.51 4.01 3.80 1z42A1 LEU 226 H 0.12 0.08 0.16 -0.55 8.37 8.18 1z42A1 LEU 226 HA 0.03 0.14 0.62 -0.75 4.35 4.39 1z42A1 LEU 226 HB2 0.22 -0.07 0.02 -0.04 1.64 1.77 1z42A1 LEU 226 HB3 0.09 0.07 0.03 -0.04 1.64 1.78 1z42A1 LEU 226 HG 0.18 -0.12 0.07 -0.04 1.64 1.72 1z42A1 LEU 226 HD13 0.30 0.02 -0.24 -0.04 0.93 0.98 1z42A1 LEU 226 HD23 0.11 0.08 0.01 -0.04 0.89 1.05 1z42A1 ASP 227 H -0.02 0.13 0.27 -0.55 8.40 8.23 1z42A1 ASP 227 HA -0.07 0.11 0.93 -0.75 4.63 4.84 1z42A1 ASP 227 HB2 -0.01 -0.05 0.24 -0.04 2.71 2.85 1z42A1 ASP 227 HB3 -0.01 0.10 -0.00 -0.04 2.70 2.74 1z42A1 ILE 228 H -0.02 0.14 0.23 -0.55 8.25 8.05 1z42A1 ILE 228 HA -0.05 0.23 0.47 -0.75 4.18 4.08 1z42A1 ILE 228 HB 0.18 0.02 0.15 -0.04 1.89 2.20 1z42A1 ILE 228 HG12 0.16 0.05 0.00 -0.04 1.49 1.66 1z42A1 ILE 228 HG13 0.04 0.00 -0.12 -0.04 1.21 1.09 1z42A1 ILE 228 HG23 0.06 0.00 0.03 -0.04 0.93 0.98 1z42A1 ILE 228 HD13 0.07 0.01 0.10 -0.04 0.88 1.02 1z42A1 ALA 229 H -0.04 0.04 -0.17 -0.55 8.40 7.69 1z42A1 ALA 229 HA -0.09 0.14 0.41 -0.75 4.34 4.05 1z42A1 ALA 229 HB3 -0.08 0.02 0.07 -0.04 1.41 1.37 1z42A1 ASP 230 H -0.14 0.07 -0.17 -0.55 8.40 7.62 1z42A1 ASP 230 HA -0.45 0.08 0.46 -0.75 4.63 3.97 1z42A1 ASP 230 HB2 -0.22 0.10 0.22 -0.04 2.71 2.78 1z42A1 ASP 230 HB3 -0.54 0.08 0.04 -0.04 2.70 2.24 1z42A1 HIS 231 H -0.10 0.36 -0.11 -0.55 8.41 8.02 1z42A1 HIS 231 HA -0.04 0.04 0.49 -0.75 4.63 4.36 1z42A1 HIS 231 HB2 -0.13 0.08 0.13 -0.04 3.26 3.30 1z42A1 HIS 231 HB3 -0.05 0.02 -0.01 -0.04 3.20 3.12 1z42A1 HIS 231 HD2 -0.12 0.11 -0.27 -0.04 6.97 6.64 1z42A1 HIS 231 HE1 -0.01 -0.02 -0.08 -0.04 7.75 7.59 1z42A1 ILE 232 H -0.13 0.44 -0.20 -0.55 8.25 7.81 1z42A1 ILE 232 HA -0.07 0.08 0.45 -0.75 4.18 3.89 1z42A1 ILE 232 HB -0.13 0.06 0.15 -0.04 1.89 1.93 1z42A1 ILE 232 HG12 -0.03 0.03 -0.11 -0.04 1.49 1.33 1z42A1 ILE 232 HG13 -0.03 0.11 0.01 -0.04 1.21 1.26 1z42A1 ILE 232 HG23 -0.11 0.00 -0.15 -0.04 0.93 0.63 1z42A1 ILE 232 HD13 -0.03 -0.04 -0.09 -0.04 0.88 0.67 1z42A1 GLY 233 H -0.39 0.30 -0.30 -0.55 8.43 7.49 1z42A1 GLY 233 HA2 -0.52 0.05 0.38 -0.51 4.01 3.41 1z42A1 GLY 233 HA3 -0.69 0.02 0.31 -0.51 4.01 3.14 1z42A1 PHE 234 H -0.56 0.35 -0.06 -0.55 8.34 7.52 1z42A1 PHE 234 HA -0.37 0.00 0.41 -0.75 4.62 3.91 1z42A1 PHE 234 HB2 -0.05 0.05 0.07 -0.04 3.15 3.18 1z42A1 PHE 234 HB3 0.16 -0.01 -0.03 -0.04 3.06 3.14 1z42A1 PHE 234 HD2 -0.28 -0.03 -0.07 -0.04 7.28 6.87 1z42A1 PHE 234 HE2 -0.03 -0.03 -0.06 -0.04 7.38 7.23 1z42A1 PHE 234 HZ 0.05 0.10 0.01 -0.04 7.32 7.43 1z42A1 ALA 235 H -0.02 0.44 -0.34 -0.55 8.40 7.94 1z42A1 ALA 235 HA 0.09 0.00 0.33 -0.75 4.34 4.01 1z42A1 ALA 235 HB3 0.00 0.03 0.09 -0.04 1.41 1.49 1z42A1 LYS 236 H -0.17 0.32 -0.21 -0.55 8.42 7.81 1z42A1 LYS 236 HA -0.02 0.16 0.50 -0.75 4.32 4.21 1z42A1 LYS 236 HB2 -0.33 0.04 0.14 -0.04 1.87 1.68 1z42A1 LYS 236 HB3 -0.10 -0.09 0.03 -0.04 1.79 1.59 1z42A1 LYS 236 HG2 -0.07 0.07 0.10 -0.04 1.46 1.51 1z42A1 LYS 236 HG3 -0.13 0.11 0.08 -0.04 1.46 1.48 1z42A1 LYS 236 HD2 -0.24 -0.08 -0.02 -0.04 1.69 1.31 1z42A1 LYS 236 HD3 -0.13 -0.08 0.01 -0.04 1.68 1.44 1z42A1 LYS 236 HE2 -0.07 0.15 0.04 -0.04 2.99 3.06 1z42A1 LYS 236 HE3 -0.10 -0.01 -0.15 -0.04 2.99 2.68 1z42A1 TRP 237 H -0.10 0.28 -0.32 -0.55 7.97 7.29 1z42A1 TRP 237 HA -0.04 -0.01 0.32 -0.75 4.62 4.14 1z42A1 TRP 237 HB2 -0.44 0.19 0.17 -0.04 3.23 3.10 1z42A1 TRP 237 HB3 -0.24 -0.09 0.10 -0.04 3.23 2.96 1z42A1 TRP 237 HD1 -0.06 0.04 -0.09 -0.04 7.22 7.07 1z42A1 TRP 237 HE1 -0.05 -0.05 -0.04 -0.04 10.20 10.02 1z42A1 TRP 237 HE3 -1.06 0.03 -0.03 -0.04 7.59 6.50 1z42A1 TRP 237 HZ2 -0.04 -0.05 -0.05 -0.04 7.44 7.26 1z42A1 TRP 237 HZ3 0.17 0.08 -0.24 -0.04 7.13 7.10 1z42A1 TRP 237 HH2 0.01 -0.18 -0.21 -0.04 7.19 6.76 1z42A1 LYS 239 HA 0.06 0.06 0.32 -0.75 4.32 4.00 1z42A1 LYS 239 HB2 0.04 0.10 0.14 -0.04 1.87 2.11 1z42A1 LYS 239 HB3 0.06 0.05 0.14 -0.04 1.79 2.00 1z42A1 LYS 239 HG2 0.03 0.03 0.04 -0.04 1.46 1.52 1z42A1 LYS 239 HG3 0.04 -0.13 -0.16 -0.04 1.46 1.17 1z42A1 LYS 239 HD2 0.04 -0.04 0.06 -0.04 1.69 1.71 1z42A1 LYS 239 HD3 0.03 0.10 -0.01 -0.04 1.68 1.75 1z42A1 LYS 239 HE2 0.02 0.05 0.08 -0.04 2.99 3.10 1z42A1 LYS 239 HE3 0.02 -0.17 0.03 -0.04 2.99 2.84 1z42A1 GLU 240 H 0.12 0.51 -0.78 -0.55 8.60 7.90 1z42A1 GLU 240 HA 0.07 -0.01 0.42 -0.75 4.29 4.01 1z42A1 GLU 240 HB2 0.15 0.15 0.15 -0.04 2.09 2.49 1z42A1 GLU 240 HB3 0.08 -0.13 0.06 -0.04 1.99 1.95 1z42A1 GLU 240 HG2 0.09 -0.09 0.04 -0.04 2.34 2.33 1z42A1 GLU 240 HG3 0.13 0.40 0.08 -0.04 2.34 2.91 1z42A1 GLN 241 H 0.12 0.44 0.22 -0.55 8.47 8.71 1z42A1 GLN 241 HA 0.06 0.05 0.53 -0.75 4.36 4.24 1z42A1 GLN 241 HB2 0.13 0.04 -0.07 -0.04 2.15 2.21 1z42A1 GLN 241 HB3 0.07 -0.06 0.00 -0.04 2.02 1.99 1z42A1 GLN 241 HG2 0.06 -0.05 0.00 -0.04 2.40 2.37 1z42A1 GLN 241 HG3 0.14 0.17 0.04 -0.04 2.39 2.71 1z42A1 GLN 241 HE21 -0.04 0.22 0.20 -0.04 6.97 7.31 1z42A1 GLN 241 HE22 0.01 -0.01 0.02 -0.04 7.69 7.67 1z42A1 GLY 242 H 0.07 0.45 -0.49 -0.55 8.43 7.92 1z42A1 GLY 242 HA2 0.05 0.08 0.23 -0.51 4.01 3.86 1z42A1 GLY 242 HA3 0.04 0.10 0.65 -0.51 4.01 4.29 1z42A1 VAL 243 H 0.09 0.04 -0.15 -0.55 8.24 7.66 1z42A1 VAL 243 HA 0.11 0.04 0.47 -0.75 4.13 3.99 1z42A1 VAL 243 HB 0.09 0.11 -0.03 -0.04 2.12 2.25 1z42A1 VAL 243 HG13 0.09 -0.02 -0.22 -0.04 0.97 0.78 1z42A1 VAL 243 HG23 0.09 -0.03 -0.17 -0.04 0.95 0.80 1z42A1 ASP 244 H 0.17 0.36 0.34 -0.55 8.40 8.73 1z42A1 ASP 244 HA 0.07 0.19 0.60 -0.75 4.63 4.74 1z42A1 ASP 244 HB2 0.30 -0.07 0.07 -0.04 2.71 2.98 1z42A1 ASP 244 HB3 0.15 -0.04 0.02 -0.04 2.70 2.80 1z42A1 LEU 245 H 0.08 0.23 0.11 -0.55 8.37 8.25 1z42A1 LEU 245 HA -0.09 0.50 0.57 -0.75 4.35 4.58 1z42A1 LEU 245 HB2 -0.27 0.16 -0.34 -0.04 1.64 1.15 1z42A1 LEU 245 HB3 -1.00 -0.15 -0.22 -0.04 1.64 0.23 1z42A1 LEU 245 HG -0.23 0.11 -0.44 -0.04 1.64 1.05 1z42A1 LEU 245 HD13 -0.22 0.00 -0.39 -0.04 0.93 0.28 1z42A1 LEU 245 HD23 -0.65 -0.07 -0.57 -0.04 0.89 -0.45 1z42A1 ILE 246 H -0.10 0.71 0.30 -0.55 8.25 8.61 1z42A1 ILE 246 HA -0.05 0.19 1.07 -0.75 4.18 4.64 1z42A1 ILE 246 HB -0.04 0.04 0.14 -0.04 1.89 1.99 1z42A1 ILE 246 HG12 0.03 -0.02 -0.09 -0.04 1.49 1.37 1z42A1 ILE 246 HG13 0.01 0.11 -0.24 -0.04 1.21 1.05 1z42A1 ILE 246 HG23 -0.03 -0.03 -0.20 -0.04 0.93 0.63 1z42A1 ILE 246 HD13 0.05 0.01 -0.07 -0.04 0.88 0.83 1z42A1 ASP 247 H -0.12 0.55 0.17 -0.55 8.40 8.45 1z42A1 ASP 247 HA -0.45 0.04 0.57 -0.75 4.63 4.05 1z42A1 ASP 247 HB2 -0.20 0.04 -0.12 -0.04 2.71 2.39 1z42A1 ASP 247 HB3 -0.18 -0.12 0.08 -0.04 2.70 2.44 1z42A1 CYS 248 H -0.22 0.60 0.30 -0.55 8.50 8.63 1z42A1 CYS 248 HA -0.15 0.07 0.88 -0.75 4.58 4.62 1z42A1 CYS 248 HB2 -0.05 0.04 0.31 -0.04 2.97 3.23 1z42A1 CYS 248 HB3 -0.00 -0.08 0.03 -0.04 2.97 2.87 1z42A1 SER 249 H -0.15 0.56 0.35 -0.55 8.46 8.68 1z42A1 SER 249 HA -0.02 0.17 0.78 -0.75 4.49 4.67 1z42A1 SER 249 HB2 -0.01 0.02 -0.05 -0.04 3.95 3.87 1z42A1 SER 249 HB3 -0.05 0.04 0.06 -0.04 3.93 3.94 1z42A1 SER 250 H 0.18 0.34 0.25 -0.55 8.46 8.68 1z42A1 SER 250 HA -0.11 -0.21 0.56 -0.75 4.49 3.97 1z42A1 SER 250 HB2 -0.07 -0.08 0.12 -0.04 3.95 3.89 1z42A1 SER 250 HB3 -0.01 0.19 -0.21 -0.04 3.93 3.85 1z42A1 GLY 251 H 0.12 0.50 0.24 -0.55 8.43 8.74 1z42A1 GLY 251 HA2 0.32 0.06 0.38 -0.51 4.01 4.27 1z42A1 GLY 251 HA3 0.32 0.07 0.33 -0.51 4.01 4.22 1z42A1 ALA 252 H 0.17 0.19 0.12 -0.55 8.40 8.33 1z42A1 ALA 252 HA 0.10 0.07 0.21 -0.75 4.34 3.96 1z42A1 ALA 252 HB3 0.00 0.06 -0.02 -0.04 1.41 1.42 1z42A1 LEU 253 H 0.13 0.00 -0.30 -0.55 8.37 7.66 1z42A1 LEU 253 HA -0.18 0.06 0.47 -0.75 4.35 3.95 1z42A1 LEU 253 HB2 -0.44 -0.07 0.00 -0.04 1.64 1.09 1z42A1 LEU 253 HB3 0.00 -0.04 0.05 -0.04 1.64 1.61 1z42A1 LEU 253 HG -0.08 0.10 -0.24 -0.04 1.64 1.38 1z42A1 LEU 253 HD13 -0.44 0.02 -0.06 -0.04 0.93 0.41 1z42A1 LEU 253 HD23 -0.04 -0.03 -0.06 -0.04 0.89 0.72 1z42A1 VAL 254 H 0.08 0.14 -0.01 -0.55 8.24 7.90 1z42A1 VAL 254 HA -0.22 0.26 0.56 -0.75 4.13 3.97 1z42A1 VAL 254 HB -0.12 0.02 0.10 -0.04 2.12 2.08 1z42A1 VAL 254 HG13 -0.05 0.03 -0.18 -0.04 0.97 0.72 1z42A1 VAL 254 HG23 0.03 -0.02 -0.17 -0.04 0.95 0.74 1z42A1 HIS 255 H -0.40 0.17 0.12 -0.55 8.41 7.76 1z42A1 HIS 255 HA 0.04 0.02 0.47 -0.75 4.63 4.40 1z42A1 HIS 255 HB2 -0.11 -0.01 0.13 -0.04 3.26 3.24 1z42A1 HIS 255 HB3 -0.03 0.01 0.04 -0.04 3.20 3.18 1z42A1 HIS 255 HD2 -0.29 -0.02 0.08 -0.04 6.97 6.70 1z42A1 HIS 255 HE1 0.19 0.03 -0.03 -0.04 7.75 7.90 1z42A1 ALA 256 H 0.11 0.23 0.26 -0.55 8.40 8.46 1z42A1 ALA 256 HA 0.07 0.11 0.59 -0.75 4.34 4.35 1z42A1 ALA 256 HB3 0.12 0.04 -0.09 -0.04 1.41 1.44 1z42A1 ASP 257 H 0.04 0.21 0.14 -0.55 8.40 8.25 1z42A1 ASP 257 HA -0.02 0.10 0.71 -0.75 4.63 4.67 1z42A1 ASP 257 HB2 0.02 0.01 0.22 -0.04 2.71 2.92 1z42A1 ASP 257 HB3 0.00 0.02 0.03 -0.04 2.70 2.70 1z42A1 ILE 258 H -0.09 0.26 0.17 -0.55 8.25 8.05 1z42A1 ILE 258 HA -0.33 0.17 0.94 -0.75 4.18 4.21 1z42A1 ILE 258 HB -0.17 0.01 0.06 -0.04 1.89 1.74 1z42A1 ILE 258 HG12 -1.04 0.01 -0.24 -0.04 1.49 0.18 1z42A1 ILE 258 HG13 -0.20 0.02 -0.42 -0.04 1.21 0.58 1z42A1 ILE 258 HG23 -0.34 0.00 -0.27 -0.04 0.93 0.28 1z42A1 ILE 258 HD13 -0.03 -0.01 -0.09 -0.04 0.88 0.70 1z42A1 ASN 259 H -0.05 0.18 0.08 -0.55 8.53 8.19 1z42A1 ASN 259 HA -0.00 0.08 0.57 -0.75 4.76 4.66 1z42A1 ASN 259 HB2 0.07 -0.00 0.07 -0.04 2.88 2.98 1z42A1 ASN 259 HB3 0.17 -0.01 0.19 -0.04 2.79 3.10 1z42A1 ASN 259 HD21 0.03 0.02 -0.07 -0.04 7.03 6.97 1z42A1 ASN 259 HD22 0.17 -0.02 -0.01 -0.04 7.74 7.84 1z42A1 VAL 260 H -0.12 0.22 0.20 -0.55 8.24 7.98 1z42A1 VAL 260 HA -0.98 0.10 0.73 -0.75 4.13 3.22 1z42A1 VAL 260 HB -0.24 0.01 0.13 -0.04 2.12 1.99 1z42A1 VAL 260 HG13 -0.46 -0.01 -0.16 -0.04 0.97 0.30 1z42A1 VAL 260 HG23 -0.55 0.01 -0.10 -0.04 0.95 0.27 1z42A1 PHE 261 H -0.81 0.24 0.23 -0.55 8.34 7.45 1z42A1 PHE 261 HA -0.06 0.10 0.44 -0.75 4.62 4.34 1z42A1 PHE 261 HB2 -0.00 0.04 0.08 -0.04 3.15 3.23 1z42A1 PHE 261 HB3 -0.04 0.11 -0.16 -0.04 3.06 2.93 1z42A1 PHE 261 HD2 0.02 0.14 -0.44 -0.04 7.28 6.95 1z42A1 PHE 261 HE2 0.05 0.04 -0.14 -0.04 7.38 7.29 1z42A1 PHE 261 HZ 0.04 -0.01 -0.01 -0.04 7.32 7.29 1z42A1 PRO 262 HA 0.12 0.04 0.42 -0.51 4.44 4.51 1z42A1 PRO 262 HB2 0.16 0.03 0.11 -0.04 2.28 2.55 1z42A1 PRO 262 HB3 0.11 0.02 0.08 -0.04 2.02 2.18 1z42A1 PRO 262 HG2 0.09 0.05 0.07 -0.04 2.03 2.20 1z42A1 PRO 262 HG3 0.09 0.04 0.05 -0.04 2.03 2.16 1z42A1 PRO 262 HD2 0.23 0.12 0.17 -0.04 3.68 4.16 1z42A1 PRO 262 HD3 0.14 0.12 0.17 -0.04 3.65 4.04 1z42A1 GLY 263 H 0.10 0.43 0.40 -0.55 8.43 8.80 1z42A1 GLY 263 HA2 0.01 0.07 0.40 -0.51 4.01 3.98 1z42A1 GLY 263 HA3 0.08 0.06 0.49 -0.51 4.01 4.14 1z42A1 TYR 264 H 0.03 0.41 0.07 -0.55 8.29 8.26 1z42A1 TYR 264 HA -0.86 0.11 0.37 -0.75 4.56 3.43 1z42A1 TYR 264 HB2 -1.01 0.08 0.19 -0.04 3.06 2.28 1z42A1 TYR 264 HB3 -1.81 -0.01 0.18 -0.04 2.98 1.29 1z42A1 TYR 264 HD2 -0.20 0.15 0.09 -0.04 7.15 7.15 1z42A1 TYR 264 HE2 -0.03 -0.07 -0.01 -0.04 6.85 6.69 1z42A1 GLN 265 H -0.45 0.16 -0.25 -0.55 8.47 7.39 1z42A1 GLN 265 HA -0.47 0.14 0.94 -0.75 4.36 4.21 1z42A1 GLN 265 HB2 -0.34 0.38 0.25 -0.04 2.15 2.40 1z42A1 GLN 265 HB3 -0.01 0.10 0.20 -0.04 2.02 2.27 1z42A1 GLN 265 HG2 0.01 -0.05 -0.10 -0.04 2.40 2.22 1z42A1 GLN 265 HG3 -1.44 -0.10 -0.21 -0.04 2.39 0.61 1z42A1 GLN 265 HE21 -0.07 -0.10 -0.08 -0.04 6.97 6.68 1z42A1 GLN 265 HE22 -0.26 0.59 0.10 -0.04 7.69 8.08 1z42A1 VAL 266 H -0.17 0.41 -0.19 -0.55 8.24 7.74 1z42A1 VAL 266 HA -0.07 0.07 0.45 -0.75 4.13 3.83 1z42A1 VAL 266 HB -0.03 0.16 0.14 -0.04 2.12 2.35 1z42A1 VAL 266 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.82 1z42A1 VAL 266 HG23 -0.02 -0.03 0.04 -0.04 0.95 0.90 1z42A1 SER 267 H -0.24 0.19 -0.21 -0.55 8.46 7.65 1z42A1 SER 267 HA -0.08 0.11 0.38 -0.75 4.49 4.14 1z42A1 SER 267 HB2 -0.11 0.00 0.06 -0.04 3.95 3.85 1z42A1 SER 267 HB3 -0.12 0.05 0.08 -0.04 3.93 3.90 1z42A1 PHE 268 H -0.42 0.23 -0.39 -0.55 8.34 7.20 1z42A1 PHE 268 HA -0.05 -0.02 0.44 -0.75 4.62 4.23 1z42A1 PHE 268 HB2 -0.10 0.27 0.16 -0.04 3.15 3.44 1z42A1 PHE 268 HB3 -0.10 -0.04 0.03 -0.04 3.06 2.91 1z42A1 PHE 268 HD2 -0.10 0.08 0.01 -0.04 7.28 7.23 1z42A1 PHE 268 HE2 -0.03 -0.05 -0.03 -0.04 7.38 7.24 1z42A1 PHE 268 HZ -0.10 -0.04 -0.03 -0.04 7.32 7.10 1z42A1 ALA 269 H 0.03 0.28 -0.02 -0.55 8.40 8.15 1z42A1 ALA 269 HA 0.00 0.01 0.48 -0.75 4.34 4.08 1z42A1 ALA 269 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 1z42A1 GLU 270 H -0.01 0.39 -0.11 -0.55 8.60 8.32 1z42A1 GLU 270 HA -0.00 0.24 0.54 -0.75 4.29 4.31 1z42A1 GLU 270 HB2 -0.01 0.04 0.16 -0.04 2.09 2.24 1z42A1 GLU 270 HB3 -0.01 -0.05 0.14 -0.04 1.99 2.02 1z42A1 GLU 270 HG2 -0.00 -0.04 -0.02 -0.04 2.34 2.23 1z42A1 GLU 270 HG3 -0.00 0.12 0.11 -0.04 2.34 2.52 1z42A1 LYS 271 H 0.02 0.52 -0.03 -0.55 8.42 8.37 1z42A1 LYS 271 HA 0.00 0.03 0.49 -0.75 4.32 4.09 1z42A1 LYS 271 HB2 0.06 0.06 0.18 -0.04 1.87 2.12 1z42A1 LYS 271 HB3 0.02 -0.08 0.02 -0.04 1.79 1.72 1z42A1 LYS 271 HG2 0.01 -0.03 0.05 -0.04 1.46 1.44 1z42A1 LYS 271 HG3 0.01 0.19 0.15 -0.04 1.46 1.77 1z42A1 LYS 271 HD2 0.07 -0.03 -0.05 -0.04 1.69 1.64 1z42A1 LYS 271 HD3 0.04 -0.07 -0.01 -0.04 1.68 1.60 1z42A1 LYS 271 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 1z42A1 LYS 271 HE3 -0.01 0.02 0.01 -0.04 2.99 2.98 1z42A1 ILE 272 H 0.03 0.55 -0.09 -0.55 8.25 8.18 1z42A1 ILE 272 HA -0.01 -0.03 0.44 -0.75 4.18 3.82 1z42A1 ILE 272 HB 0.00 0.11 0.12 -0.04 1.89 2.09 1z42A1 ILE 272 HG12 0.01 -0.03 -0.09 -0.04 1.49 1.33 1z42A1 ILE 272 HG13 0.03 -0.03 0.05 -0.04 1.21 1.22 1z42A1 ILE 272 HG23 -0.00 0.01 -0.16 -0.04 0.93 0.73 1z42A1 ILE 272 HD13 -0.00 -0.03 -0.10 -0.04 0.88 0.71 1z42A1 ARG 273 H -0.00 0.44 -0.29 -0.55 8.46 8.06 1z42A1 ARG 273 HA -0.01 0.08 0.33 -0.75 4.34 3.98 1z42A1 ARG 273 HB2 -0.01 0.09 0.10 -0.04 1.90 2.04 1z42A1 ARG 273 HB3 -0.00 0.13 0.14 -0.04 1.80 2.02 1z42A1 ARG 273 HG2 -0.00 0.00 -0.19 -0.04 1.67 1.43 1z42A1 ARG 273 HG3 -0.01 -0.02 -0.02 -0.04 1.67 1.58 1z42A1 ARG 273 HD2 -0.01 -0.13 -0.29 -0.04 3.22 2.76 1z42A1 ARG 273 HD3 -0.00 0.22 -0.32 -0.04 3.22 3.08 1z42A1 GLU 274 H -0.01 0.51 -0.11 -0.55 8.60 8.46 1z42A1 GLU 274 HA -0.01 0.07 0.48 -0.75 4.29 4.08 1z42A1 GLU 274 HB2 -0.00 0.07 0.14 -0.04 2.09 2.26 1z42A1 GLU 274 HB3 -0.01 -0.03 0.22 -0.04 1.99 2.13 1z42A1 GLU 274 HG2 -0.01 -0.09 -0.02 -0.04 2.34 2.18 1z42A1 GLU 274 HG3 -0.01 -0.00 -0.27 -0.04 2.34 2.02 1z42A1 GLN 275 H -0.01 0.71 0.06 -0.55 8.47 8.69 1z42A1 GLN 275 HA -0.02 0.08 0.61 -0.75 4.36 4.27 1z42A1 GLN 275 HB2 -0.03 0.10 0.12 -0.04 2.15 2.30 1z42A1 GLN 275 HB3 -0.05 -0.07 0.03 -0.04 2.02 1.90 1z42A1 GLN 275 HG2 -0.02 -0.02 0.01 -0.04 2.40 2.32 1z42A1 GLN 275 HG3 -0.02 0.03 0.08 -0.04 2.39 2.43 1z42A1 GLN 275 HE21 -0.02 -0.10 -0.01 -0.04 6.97 6.80 1z42A1 GLN 275 HE22 -0.01 0.03 0.03 -0.04 7.69 7.69 1z42A1 ALA 276 H -0.02 0.54 -0.08 -0.55 8.40 8.29 1z42A1 ALA 276 HA -0.04 0.10 0.80 -0.75 4.34 4.45 1z42A1 ALA 276 HB3 -0.03 0.05 0.00 -0.04 1.41 1.39 1z42A1 ASP 277 H -0.01 0.16 -0.50 -0.55 8.40 7.50 1z42A1 ASP 277 HA -0.00 0.15 0.24 -0.75 4.63 4.26 1z42A1 ASP 277 HB2 -0.00 -0.06 -0.22 -0.04 2.71 2.39 1z42A1 ASP 277 HB3 0.00 0.15 0.00 -0.04 2.70 2.82 1z42A1 ALA 279 HA -0.02 -0.10 0.24 -0.75 4.34 3.71 1z42A1 ALA 279 HB3 -0.03 0.05 0.13 -0.04 1.41 1.52 1z42A1 THR 280 H -0.03 0.07 0.18 -0.55 8.28 7.95 1z42A1 THR 280 HA -0.10 0.23 1.14 -0.75 4.39 4.90 1z42A1 THR 280 HB -0.06 -0.04 0.20 -0.04 4.32 4.38 1z42A1 THR 280 HG23 -0.03 0.02 -0.12 -0.04 1.22 1.05 1z42A1 GLY 281 H -0.15 0.59 0.38 -0.55 8.43 8.69 1z42A1 GLY 281 HA2 0.09 0.23 1.00 -0.51 4.01 4.82 1z42A1 GLY 281 HA3 -0.17 -0.03 0.27 -0.51 4.01 3.57 1z42A1 ALA 282 H 0.09 0.65 0.34 -0.55 8.40 8.93 1z42A1 ALA 282 HA -0.05 0.14 0.89 -0.75 4.34 4.56 1z42A1 ALA 282 HB3 0.01 0.01 0.02 -0.04 1.41 1.41 1z42A1 VAL 283 H -0.07 0.33 0.19 -0.55 8.24 8.14 1z42A1 VAL 283 HA 0.06 0.30 0.68 -0.75 4.13 4.41 1z42A1 VAL 283 HB -0.04 0.03 -0.35 -0.04 2.12 1.71 1z42A1 VAL 283 HG13 -0.08 0.02 -0.25 -0.04 0.97 0.62 1z42A1 VAL 283 HG23 0.10 0.03 -0.09 -0.04 0.95 0.96 1z42A1 GLY 284 H 0.04 0.23 0.09 -0.55 8.43 8.24 1z42A1 GLY 284 HA2 0.10 0.06 0.26 -0.51 4.01 3.92 1z42A1 GLY 284 HA3 -0.17 0.15 0.90 -0.51 4.01 4.38 1z42A1 ILE 286 HA 0.05 -0.07 0.40 -0.75 4.18 3.81 1z42A1 ILE 286 HB 0.03 0.05 0.06 -0.04 1.89 1.99 1z42A1 ILE 286 HG12 0.05 -0.01 -0.06 -0.04 1.49 1.43 1z42A1 ILE 286 HG13 0.04 -0.08 -1.03 -0.04 1.21 0.10 1z42A1 ILE 286 HG23 0.08 0.02 -0.09 -0.04 0.93 0.90 1z42A1 ILE 286 HD13 0.05 0.05 -0.22 -0.04 0.88 0.71 1z42A1 THR 287 H 0.05 0.04 0.15 -0.55 8.28 7.98 1z42A1 THR 287 HA -0.16 0.24 1.04 -0.75 4.39 4.76 1z42A1 THR 287 HB 0.01 0.01 0.16 -0.04 4.32 4.46 1z42A1 THR 287 HG23 -0.01 -0.01 -0.16 -0.04 1.22 1.00 1z42A1 ASP 288 H 0.15 0.18 0.13 -0.55 8.40 8.31 1z42A1 ASP 288 HA 0.38 0.23 0.74 -0.75 4.63 5.22 1z42A1 ASP 288 HB2 0.11 -0.01 0.12 -0.04 2.71 2.89 1z42A1 ASP 288 HB3 0.12 0.08 -0.15 -0.04 2.70 2.71 1z42A1 GLY 289 H 0.08 0.18 0.12 -0.55 8.43 8.27 1z42A1 GLY 289 HA2 0.05 0.11 0.34 -0.51 4.01 4.00 1z42A1 GLY 289 HA3 0.01 0.15 0.32 -0.51 4.01 3.98 1z42A1 SER 290 H 0.06 0.04 -0.24 -0.55 8.46 7.78 1z42A1 SER 290 HA 0.04 0.12 0.24 -0.75 4.49 4.13 1z42A1 SER 290 HB2 0.05 -0.01 0.04 -0.04 3.95 3.99 1z42A1 SER 290 HB3 0.04 0.02 0.08 -0.04 3.93 4.03 1z42A1 ALA 292 HA 0.06 -0.06 0.25 -0.75 4.34 3.83 1z42A1 ALA 292 HB3 0.08 0.03 -0.01 -0.04 1.41 1.46 1z42A1 GLU 293 H 0.03 0.70 -0.72 -0.55 8.60 8.06 1z42A1 GLU 293 HA -0.01 -0.03 0.45 -0.75 4.29 3.95 1z42A1 GLU 293 HB2 0.01 0.05 0.09 -0.04 2.09 2.20 1z42A1 GLU 293 HB3 0.03 0.11 0.15 -0.04 1.99 2.23 1z42A1 GLU 293 HG2 0.03 0.05 0.01 -0.04 2.34 2.39 1z42A1 GLU 293 HG3 0.02 -0.02 -0.08 -0.04 2.34 2.22 1z42A1 GLU 294 H 0.03 0.60 0.32 -0.55 8.60 9.00 1z42A1 GLU 294 HA 0.02 0.04 0.42 -0.75 4.29 4.01 1z42A1 GLU 294 HB2 0.03 0.09 0.11 -0.04 2.09 2.27 1z42A1 GLU 294 HB3 0.03 -0.04 -0.02 -0.04 1.99 1.92 1z42A1 GLU 294 HG2 0.02 -0.00 0.00 -0.04 2.34 2.32 1z42A1 GLU 294 HG3 0.02 -0.02 -0.04 -0.04 2.34 2.26 1z42A1 ILE 295 H 0.03 0.16 -0.28 -0.55 8.25 7.60 1z42A1 ILE 295 HA 0.02 0.01 0.29 -0.75 4.18 3.75 1z42A1 ILE 295 HB 0.03 0.20 0.02 -0.04 1.89 2.10 1z42A1 ILE 295 HG12 0.02 -0.03 -0.04 -0.04 1.49 1.40 1z42A1 ILE 295 HG13 0.03 -0.05 -0.05 -0.04 1.21 1.10 1z42A1 ILE 295 HG23 0.02 0.00 -0.25 -0.04 0.93 0.66 1z42A1 ILE 295 HD13 0.04 -0.00 -0.05 -0.04 0.88 0.82 1z42A1 LEU 296 H 0.01 0.37 -0.27 -0.55 8.37 7.94 1z42A1 LEU 296 HA 0.01 0.20 0.48 -0.75 4.35 4.29 1z42A1 LEU 296 HB2 -0.00 -0.03 0.11 -0.04 1.64 1.68 1z42A1 LEU 296 HB3 0.00 0.05 -0.03 -0.04 1.64 1.62 1z42A1 LEU 296 HG 0.00 0.09 -0.06 -0.04 1.64 1.64 1z42A1 LEU 296 HD13 -0.04 -0.02 -0.20 -0.04 0.93 0.64 1z42A1 LEU 296 HD23 0.01 0.03 -0.35 -0.04 0.89 0.54 1z42A1 GLN 297 H 0.01 0.65 0.06 -0.55 8.47 8.65 1z42A1 GLN 297 HA 0.01 0.07 0.48 -0.75 4.36 4.17 1z42A1 GLN 297 HB2 0.01 0.03 0.15 -0.04 2.15 2.30 1z42A1 GLN 297 HB3 0.01 -0.05 0.06 -0.04 2.02 2.00 1z42A1 GLN 297 HG2 0.01 -0.01 0.15 -0.04 2.40 2.51 1z42A1 GLN 297 HG3 0.02 -0.07 0.04 -0.04 2.39 2.34 1z42A1 GLN 297 HE21 0.02 0.09 0.06 -0.04 6.97 7.10 1z42A1 GLN 297 HE22 0.02 -0.13 0.10 -0.04 7.69 7.64 1z42A1 ASN 298 H 0.01 0.55 -0.24 -0.55 8.53 8.31 1z42A1 ASN 298 HA 0.01 0.12 0.69 -0.75 4.76 4.82 1z42A1 ASN 298 HB2 0.01 0.16 0.08 -0.04 2.88 3.09 1z42A1 ASN 298 HB3 0.01 -0.06 0.12 -0.04 2.79 2.81 1z42A1 ASN 298 HD21 0.01 -0.06 -0.02 -0.04 7.03 6.92 1z42A1 ASN 298 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.67 1z42A1 GLY 299 H 0.01 0.38 -0.66 -0.55 8.43 7.61 1z42A1 GLY 299 HA2 0.00 0.13 0.30 -0.51 4.01 3.93 1z42A1 GLY 299 HA3 0.00 -0.01 0.34 -0.51 4.01 3.84 1z42A1 ARG 300 H 0.01 0.60 0.02 -0.55 8.46 8.53 1z42A1 ARG 300 HA -0.00 0.12 0.71 -0.75 4.34 4.42 1z42A1 ARG 300 HB2 0.01 -0.01 0.03 -0.04 1.90 1.89 1z42A1 ARG 300 HB3 -0.00 -0.11 0.04 -0.04 1.80 1.69 1z42A1 ARG 300 HG2 0.00 0.06 -0.15 -0.04 1.67 1.54 1z42A1 ARG 300 HG3 0.01 0.07 -0.16 -0.04 1.67 1.54 1z42A1 ARG 300 HD2 0.01 -0.08 -0.07 -0.04 3.22 3.05 1z42A1 ARG 300 HD3 0.00 -0.08 -0.07 -0.04 3.22 3.04 1z42A1 ALA 301 H 0.01 0.37 -0.00 -0.55 8.40 8.22 1z42A1 ALA 301 HA -0.00 0.09 0.33 -0.75 4.34 4.00 1z42A1 ALA 301 HB3 0.01 0.01 -0.18 -0.04 1.41 1.21 1z42A1 ASP 302 H 0.00 0.66 0.34 -0.55 8.40 8.86 1z42A1 ASP 302 HA 0.01 0.21 0.95 -0.75 4.63 5.04 1z42A1 ASP 302 HB2 -0.01 0.03 0.07 -0.04 2.71 2.75 1z42A1 ASP 302 HB3 0.01 0.03 0.04 -0.04 2.70 2.74 1z42A1 LEU 303 H 0.06 0.28 0.33 -0.55 8.37 8.48 1z42A1 LEU 303 HA 0.04 0.28 0.86 -0.75 4.35 4.77 1z42A1 LEU 303 HB2 0.21 -0.13 -0.05 -0.04 1.64 1.63 1z42A1 LEU 303 HB3 0.06 0.04 -0.13 -0.04 1.64 1.57 1z42A1 LEU 303 HG 0.04 -0.03 -0.42 -0.04 1.64 1.20 1z42A1 LEU 303 HD13 0.10 -0.02 -0.23 -0.04 0.93 0.74 1z42A1 LEU 303 HD23 0.03 0.06 -0.03 -0.04 0.89 0.91 1z42A1 ILE 304 H 0.04 0.81 0.25 -0.55 8.25 8.80 1z42A1 ILE 304 HA 0.15 0.09 0.98 -0.75 4.18 4.65 1z42A1 ILE 304 HB 0.05 0.02 0.13 -0.04 1.89 2.04 1z42A1 ILE 304 HG12 0.02 0.05 -0.18 -0.04 1.49 1.34 1z42A1 ILE 304 HG13 0.03 -0.02 -0.07 -0.04 1.21 1.10 1z42A1 ILE 304 HG23 0.10 -0.02 -0.16 -0.04 0.93 0.81 1z42A1 ILE 304 HD13 0.05 0.00 -0.20 -0.04 0.88 0.68 1z42A1 PHE 305 H 0.39 0.66 0.26 -0.55 8.34 9.10 1z42A1 PHE 305 HA 0.05 0.22 0.68 -0.75 4.62 4.81 1z42A1 PHE 305 HB2 0.02 0.02 -0.03 -0.04 3.15 3.12 1z42A1 PHE 305 HB3 0.04 -0.00 -0.18 -0.04 3.06 2.87 1z42A1 PHE 305 HD2 0.04 0.01 -0.27 -0.04 7.28 7.01 1z42A1 PHE 305 HE2 0.04 -0.01 -0.22 -0.04 7.38 7.15 1z42A1 PHE 305 HZ 0.18 0.00 -0.25 -0.04 7.32 7.22 1z42A1 ILE 306 H 0.06 0.99 0.62 -0.55 8.25 9.37 1z42A1 ILE 306 HA 0.01 0.05 1.00 -0.75 4.18 4.49 1z42A1 ILE 306 HB -0.01 0.10 0.08 -0.04 1.89 2.01 1z42A1 ILE 306 HG12 0.07 0.10 -0.27 -0.04 1.49 1.34 1z42A1 ILE 306 HG13 0.08 -0.05 -0.12 -0.04 1.21 1.07 1z42A1 ILE 306 HG23 -0.37 -0.02 -0.14 -0.04 0.93 0.36 1z42A1 ILE 306 HD13 -0.06 0.03 -0.17 -0.04 0.88 0.64 1z42A1 GLY 307 H 0.02 0.02 0.14 -0.55 8.43 8.06 1z42A1 GLY 307 HA2 0.08 0.47 0.92 -0.51 4.01 4.96 1z42A1 GLY 307 HA3 0.08 -0.04 0.37 -0.51 4.01 3.91 1z42A1 ARG 308 H 0.04 0.12 0.16 -0.55 8.46 8.23 1z42A1 ARG 308 HA 0.04 0.15 0.36 -0.75 4.34 4.14 1z42A1 ARG 308 HB2 0.02 -0.03 0.14 -0.04 1.90 1.99 1z42A1 ARG 308 HB3 0.02 0.03 0.02 -0.04 1.80 1.84 1z42A1 ARG 308 HG2 0.05 0.06 0.04 -0.04 1.67 1.77 1z42A1 ARG 308 HG3 0.06 0.00 0.06 -0.04 1.67 1.75 1z42A1 ARG 308 HD2 0.03 0.00 0.01 -0.04 3.22 3.22 1z42A1 ARG 308 HD3 0.04 0.04 0.01 -0.04 3.22 3.27 1z42A1 GLU 309 H -0.07 0.11 -0.20 -0.55 8.60 7.89 1z42A1 GLU 309 HA -0.05 0.06 0.46 -0.75 4.29 4.00 1z42A1 GLU 309 HB2 -0.18 0.00 0.15 -0.04 2.09 2.02 1z42A1 GLU 309 HB3 -0.45 0.07 0.02 -0.04 1.99 1.59 1z42A1 GLU 309 HG2 -0.37 0.11 0.06 -0.04 2.34 2.10 1z42A1 GLU 309 HG3 -0.23 0.00 -0.03 -0.04 2.34 2.04 1z42A1 LEU 310 H -0.06 0.34 -0.42 -0.55 8.37 7.68 1z42A1 LEU 310 HA 0.05 0.21 0.36 -0.75 4.35 4.21 1z42A1 LEU 310 HB2 0.02 0.24 -0.05 -0.04 1.64 1.80 1z42A1 LEU 310 HB3 0.05 0.01 -0.02 -0.04 1.64 1.64 1z42A1 LEU 310 HG -0.01 -0.14 -0.12 -0.04 1.64 1.32 1z42A1 LEU 310 HD13 0.08 0.08 -0.08 -0.04 0.93 0.96 1z42A1 LEU 310 HD23 0.19 0.02 0.04 -0.04 0.89 1.10 1z42A1 LEU 311 H 0.02 0.24 -0.56 -0.55 8.37 7.52 1z42A1 LEU 311 HA 0.07 0.14 0.60 -0.75 4.35 4.41 1z42A1 LEU 311 HB2 0.05 0.12 0.12 -0.04 1.64 1.89 1z42A1 LEU 311 HB3 0.07 -0.05 0.00 -0.04 1.64 1.62 1z42A1 LEU 311 HG 0.08 0.05 -0.15 -0.04 1.64 1.58 1z42A1 LEU 311 HD13 0.08 -0.02 -0.05 -0.04 0.93 0.90 1z42A1 LEU 311 HD23 0.17 0.02 -0.11 -0.04 0.89 0.92 1z42A1 ARG 312 H 0.02 0.22 -0.12 -0.55 8.46 8.03 1z42A1 ARG 312 HA 0.02 0.08 0.60 -0.75 4.34 4.29 1z42A1 ARG 312 HB2 0.01 0.05 0.15 -0.04 1.90 2.08 1z42A1 ARG 312 HB3 0.02 -0.05 0.03 -0.04 1.80 1.76 1z42A1 ARG 312 HG2 0.02 -0.02 -0.00 -0.04 1.67 1.63 1z42A1 ARG 312 HG3 0.02 0.10 0.01 -0.04 1.67 1.76 1z42A1 ARG 312 HD2 0.02 -0.01 -0.00 -0.04 3.22 3.18 1z42A1 ARG 312 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.12 1z42A1 ASP 313 H 0.04 0.54 -0.14 -0.55 8.40 8.28 1z42A1 ASP 313 HA 0.02 0.16 0.74 -0.75 4.63 4.80 1z42A1 ASP 313 HB2 0.07 0.02 -0.14 -0.04 2.71 2.62 1z42A1 ASP 313 HB3 0.13 0.08 0.12 -0.04 2.70 2.99 1z42A1 PRO 314 HA 0.12 0.21 0.45 -0.51 4.44 4.72 1z42A1 PRO 314 HB2 -0.20 -0.02 -0.06 -0.04 2.28 1.96 1z42A1 PRO 314 HB3 0.05 0.05 0.00 -0.04 2.02 2.09 1z42A1 PRO 314 HG2 -0.11 -0.01 -0.01 -0.04 2.03 1.86 1z42A1 PRO 314 HG3 -0.01 0.17 -0.03 -0.04 2.03 2.12 1z42A1 PRO 314 HD2 -0.14 0.03 0.08 -0.04 3.68 3.61 1z42A1 PRO 314 HD3 -0.02 0.25 -0.32 -0.04 3.65 3.51 1z42A1 PHE 315 H 0.16 0.08 -0.42 -0.55 8.34 7.61 1z42A1 PHE 315 HA 0.18 0.33 0.86 -0.75 4.62 5.23 1z42A1 PHE 315 HB2 -0.00 -0.02 0.06 -0.04 3.15 3.15 1z42A1 PHE 315 HB3 -0.13 -0.04 0.20 -0.04 3.06 3.06 1z42A1 PHE 315 HD2 0.24 0.05 -0.41 -0.04 7.28 7.12 1z42A1 PHE 315 HE2 0.31 0.13 -0.05 -0.04 7.38 7.72 1z42A1 PHE 315 HZ 0.46 -0.03 -0.07 -0.04 7.32 7.64 1z42A1 PHE 316 H 0.35 0.49 -0.48 -0.55 8.34 8.15 1z42A1 PHE 316 HA 0.06 -0.04 0.32 -0.75 4.62 4.20 1z42A1 PHE 316 HB2 0.07 0.21 0.01 -0.04 3.15 3.41 1z42A1 PHE 316 HB3 0.09 0.06 -0.03 -0.04 3.06 3.14 1z42A1 PHE 316 HD2 0.05 0.04 -0.12 -0.04 7.28 7.21 1z42A1 PHE 316 HE2 0.03 0.07 -0.24 -0.04 7.38 7.20 1z42A1 PHE 316 HZ 0.04 -0.02 -0.51 -0.04 7.32 6.78 1z42A1 ALA 317 H 0.19 0.26 -0.36 -0.55 8.40 7.94 1z42A1 ALA 317 HA 0.01 -0.01 0.31 -0.75 4.34 3.90 1z42A1 ALA 317 HB3 0.21 0.09 -0.02 -0.04 1.41 1.64 1z42A1 ARG 318 H -0.15 0.31 -0.18 -0.55 8.46 7.89 1z42A1 ARG 318 HA -0.31 0.08 0.41 -0.75 4.34 3.77 1z42A1 ARG 318 HB2 -1.67 0.05 0.10 -0.04 1.90 0.34 1z42A1 ARG 318 HB3 -0.64 0.11 0.15 -0.04 1.80 1.38 1z42A1 ARG 318 HG2 -0.48 -0.06 -0.24 -0.04 1.67 0.86 1z42A1 ARG 318 HG3 -0.64 0.03 0.04 -0.04 1.67 1.05 1z42A1 ARG 318 HD2 -3.06 -0.01 0.01 -0.04 3.22 0.12 1z42A1 ARG 318 HD3 -0.97 -0.04 -0.02 -0.04 3.22 2.14 1z42A1 THR 319 H -0.17 0.38 -0.13 -0.55 8.28 7.82 1z42A1 THR 319 HA -0.13 0.03 0.40 -0.75 4.39 3.94 1z42A1 THR 319 HB -0.07 0.09 0.13 -0.04 4.32 4.43 1z42A1 THR 319 HG23 0.02 -0.02 -0.05 -0.04 1.22 1.12 1z42A1 ALA 320 H -0.41 0.88 -0.11 -0.55 8.40 8.22 1z42A1 ALA 320 HA -0.16 -0.19 0.45 -0.75 4.34 3.69 1z42A1 ALA 320 HB3 -0.52 0.03 0.02 -0.04 1.41 0.90 1z42A1 ALA 321 H -0.07 0.55 -0.29 -0.55 8.40 8.03 1z42A1 ALA 321 HA -0.04 -0.03 0.32 -0.75 4.34 3.84 1z42A1 ALA 321 HB3 -0.41 0.07 -0.01 -0.04 1.41 1.02 1z42A1 LYS 322 H -0.12 0.51 -0.14 -0.55 8.42 8.11 1z42A1 LYS 322 HA -0.06 0.09 0.47 -0.75 4.32 4.06 1z42A1 LYS 322 HB2 -0.09 0.11 0.20 -0.04 1.87 2.05 1z42A1 LYS 322 HB3 -0.05 -0.08 0.03 -0.04 1.79 1.64 1z42A1 LYS 322 HG2 -0.14 0.13 0.08 -0.04 1.46 1.49 1z42A1 LYS 322 HG3 -0.11 -0.06 0.02 -0.04 1.46 1.28 1z42A1 LYS 322 HD2 -0.05 -0.07 0.06 -0.04 1.69 1.59 1z42A1 LYS 322 HD3 -0.07 0.07 0.02 -0.04 1.68 1.66 1z42A1 LYS 322 HE2 -0.09 0.06 0.01 -0.04 2.99 2.94 1z42A1 LYS 322 HE3 -0.05 -0.07 0.01 -0.04 2.99 2.84 1z42A1 GLN 323 H -0.04 0.48 -0.14 -0.55 8.47 8.23 1z42A1 GLN 323 HA -0.00 0.02 0.44 -0.75 4.36 4.07 1z42A1 GLN 323 HB2 0.00 0.06 0.16 -0.04 2.15 2.33 1z42A1 GLN 323 HB3 0.02 -0.13 0.10 -0.04 2.02 1.97 1z42A1 GLN 323 HG2 0.01 -0.04 0.06 -0.04 2.40 2.39 1z42A1 GLN 323 HG3 -0.03 0.60 0.16 -0.04 2.39 3.09 1z42A1 GLN 323 HE21 0.11 0.02 0.06 -0.04 6.97 7.12 1z42A1 GLN 323 HE22 0.04 0.04 0.02 -0.04 7.69 7.75 1z42A1 LEU 324 H 0.02 0.43 -0.41 -0.55 8.37 7.86 1z42A1 LEU 324 HA 0.03 0.06 0.62 -0.75 4.35 4.31 1z42A1 LEU 324 HB2 0.12 0.12 0.05 -0.04 1.64 1.89 1z42A1 LEU 324 HB3 0.08 -0.06 0.10 -0.04 1.64 1.72 1z42A1 LEU 324 HG 0.06 -0.07 -0.16 -0.04 1.64 1.43 1z42A1 LEU 324 HD13 0.13 0.01 -0.09 -0.04 0.93 0.94 1z42A1 LEU 324 HD23 0.04 0.01 -0.16 -0.04 0.89 0.75 1z42A1 ASN 325 H -0.01 0.36 -0.60 -0.55 8.53 7.74 1z42A1 ASN 325 HA -0.02 0.05 0.35 -0.75 4.76 4.40 1z42A1 ASN 325 HB2 0.01 0.08 -0.11 -0.04 2.88 2.82 1z42A1 ASN 325 HB3 -0.00 -0.08 0.20 -0.04 2.79 2.87 1z42A1 ASN 325 HD21 -0.00 -0.07 0.02 -0.04 7.03 6.94 1z42A1 ASN 325 HD22 -0.00 -0.03 0.04 -0.04 7.74 7.71 1z42A1 THR 326 H -0.04 0.62 -0.03 -0.55 8.28 8.28 1z42A1 THR 326 HA -0.03 0.14 0.82 -0.75 4.39 4.57 1z42A1 THR 326 HB 0.01 0.08 -0.13 -0.04 4.32 4.24 1z42A1 THR 326 HG23 -0.10 0.00 -0.16 -0.04 1.22 0.92 1z42A1 GLU 327 H -0.08 0.21 0.17 -0.55 8.60 8.35 1z42A1 GLU 327 HA -0.12 0.19 0.93 -0.75 4.29 4.54 1z42A1 GLU 327 HB2 -0.04 -0.04 0.03 -0.04 2.09 2.00 1z42A1 GLU 327 HB3 -0.03 0.04 -0.03 -0.04 1.99 1.93 1z42A1 GLU 327 HG2 -0.04 0.01 -0.53 -0.04 2.34 1.74 1z42A1 GLU 327 HG3 -0.02 -0.05 -0.11 -0.04 2.34 2.13 1z42A1 ILE 328 H -0.09 0.24 0.15 -0.55 8.25 8.00 1z42A1 ILE 328 HA -0.11 0.21 0.85 -0.75 4.18 4.38 1z42A1 ILE 328 HB -0.10 0.13 0.06 -0.04 1.89 1.94 1z42A1 ILE 328 HG12 -0.18 -0.12 -0.04 -0.04 1.49 1.11 1z42A1 ILE 328 HG13 0.12 0.09 -0.28 -0.04 1.21 1.10 1z42A1 ILE 328 HG23 -0.91 -0.02 -0.23 -0.04 0.93 -0.27 1z42A1 ILE 328 HD13 -0.02 0.00 -0.21 -0.04 0.88 0.61 1z42A1 PRO 329 HA -0.01 -0.05 0.48 -0.51 4.44 4.35 1z42A1 PRO 329 HB2 -0.04 0.08 0.03 -0.04 2.28 2.30 1z42A1 PRO 329 HB3 -0.05 -0.00 0.09 -0.04 2.02 2.01 1z42A1 PRO 329 HG2 -0.01 0.07 0.08 -0.04 2.03 2.13 1z42A1 PRO 329 HG3 -0.02 -0.02 0.06 -0.04 2.03 2.01 1z42A1 PRO 329 HD2 -0.00 0.17 0.20 -0.04 3.68 4.00 1z42A1 PRO 329 HD3 -0.03 0.14 0.21 -0.04 3.65 3.93 1z42A1 ALA 330 H -0.07 0.03 0.17 -0.55 8.40 7.99 1z42A1 ALA 330 HA -0.53 0.24 0.75 -0.75 4.34 4.04 1z42A1 ALA 330 HB3 -0.23 -0.02 0.00 -0.04 1.41 1.12 1z42A1 PRO 331 HA -0.37 0.14 0.53 -0.51 4.44 4.23 1z42A1 PRO 331 HB2 -0.68 -0.16 0.09 -0.04 2.28 1.49 1z42A1 PRO 331 HB3 -0.55 0.31 0.24 -0.04 2.02 1.98 1z42A1 PRO 331 HG2 -1.06 -0.26 0.10 -0.04 2.03 0.76 1z42A1 PRO 331 HG3 -1.02 0.15 0.09 -0.04 2.03 1.21 1z42A1 PRO 331 HD2 -2.51 -0.01 0.19 -0.04 3.68 1.31 1z42A1 PRO 331 HD3 -1.45 0.36 0.19 -0.04 3.65 2.70 1z42A1 VAL 332 H -0.24 0.23 0.21 -0.55 8.24 7.89 1z42A1 VAL 332 HA -0.15 0.09 0.33 -0.75 4.13 3.63 1z42A1 VAL 332 HB -0.12 0.09 0.17 -0.04 2.12 2.22 1z42A1 VAL 332 HG13 -0.14 0.01 0.06 -0.04 0.97 0.86 1z42A1 VAL 332 HG23 -0.08 -0.01 -0.03 -0.04 0.95 0.80 1z42A1 GLN 333 H -0.29 0.12 -0.24 -0.55 8.47 7.52 1z42A1 GLN 333 HA -0.06 0.07 0.39 -0.75 4.36 4.01 1z42A1 GLN 333 HB2 -0.39 0.04 0.00 -0.04 2.15 1.76 1z42A1 GLN 333 HB3 -0.00 -0.00 0.07 -0.04 2.02 2.05 1z42A1 GLN 333 HG2 -0.07 0.01 0.02 -0.04 2.40 2.32 1z42A1 GLN 333 HG3 -0.09 -0.02 0.01 -0.04 2.39 2.25 1z42A1 GLN 333 HE21 -0.13 0.08 0.01 -0.04 6.97 6.89 1z42A1 GLN 333 HE22 -0.09 -0.02 0.01 -0.04 7.69 7.55 1z42A1 TYR 334 H -0.30 0.60 -0.34 -0.55 8.29 7.70 1z42A1 TYR 334 HA -0.06 0.19 0.92 -0.75 4.56 4.86 1z42A1 TYR 334 HB2 -0.80 0.14 0.06 -0.04 3.06 2.42 1z42A1 TYR 334 HB3 -0.12 -0.10 0.16 -0.04 2.98 2.87 1z42A1 TYR 334 HD2 -0.18 0.10 -0.35 -0.04 7.15 6.68 1z42A1 TYR 334 HE2 0.21 0.02 -0.08 -0.04 6.85 6.96 1z42A1 GLU 335 H -0.05 0.46 -0.23 -0.55 8.60 8.23 1z42A1 GLU 335 HA -0.01 0.04 0.32 -0.75 4.29 3.89 1z42A1 GLU 335 HB2 -0.01 -0.03 0.03 -0.04 2.09 2.04 1z42A1 GLU 335 HB3 -0.01 -0.03 0.06 -0.04 1.99 1.97 1z42A1 GLU 335 HG2 -0.11 -0.01 -0.00 -0.04 2.34 2.18 1z42A1 GLU 335 HG3 -0.07 0.74 0.29 -0.04 2.34 3.26 1z42A1 ARG 336 H 0.05 0.13 -0.39 -0.55 8.46 7.70 1z42A1 ARG 336 HA 0.05 0.00 0.65 -0.75 4.34 4.29 1z42A1 ARG 336 HB2 0.05 0.01 0.02 -0.04 1.90 1.94 1z42A1 ARG 336 HB3 0.04 0.00 0.14 -0.04 1.80 1.94 1z42A1 ARG 336 HG2 0.02 -0.04 -0.11 -0.04 1.67 1.50 1z42A1 ARG 336 HG3 0.02 -0.01 -0.01 -0.04 1.67 1.64 1z42A1 ARG 336 HD2 0.02 -0.01 -0.04 -0.04 3.22 3.15 1z42A1 ARG 336 HD3 0.02 -0.03 0.01 -0.04 3.22 3.18 1z42A1 GLY 337 H 0.16 0.47 -0.34 -0.55 8.43 8.17 1z42A1 GLY 337 HA2 0.10 0.17 0.93 -0.51 4.01 4.71 1z42A1 GLY 337 HA3 0.17 -0.02 0.25 -0.51 4.01 3.90 1z42A1 TRP 338 H 0.41 0.45 0.08 -0.55 7.97 8.37 1z42A1 TRP 338 HA 0.03 0.09 0.30 -0.75 4.62 4.29 1z42A1 TRP 338 HB2 0.03 0.06 0.05 -0.04 3.23 3.32 1z42A1 TRP 338 HB3 -0.00 0.04 0.05 -0.04 3.23 3.28 1z42A1 TRP 338 HD1 0.09 -0.09 -0.09 -0.04 7.22 7.08 1z42A1 TRP 338 HE1 0.23 -0.03 -0.02 -0.04 10.20 10.34 1z42A1 TRP 338 HE3 -0.06 0.04 -0.04 -0.04 7.59 7.48 1z42A1 TRP 338 HZ2 -1.21 -0.04 0.01 -0.04 7.44 6.16 1z42A1 TRP 338 HZ3 -0.11 0.14 -0.08 -0.04 7.13 7.04 1z42A1 TRP 338 HH2 -0.26 0.17 -0.08 -0.04 7.19 6.98