============================================================================= 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 11.510 28.612 34.285 -99.200 -91.000 TYR 23 0.840 -11.665 28.013 15.984 -99.200 -91.000 HIS 26 0.900 -7.926 36.673 6.435 -99.200 -91.000 PHE 35 1.000 -4.383 36.557 15.871 -99.200 -91.000 HIS 36 0.900 -3.302 32.091 11.766 -99.200 -91.000 HIS 38 0.900 -1.669 32.977 19.074 -99.200 -91.000 TYR 39 0.840 0.717 29.733 16.607 -99.200 -91.000 TRP 71 1.040 -5.795 21.086 2.152 -99.200 -91.000 TRP6 71 1.020 -6.844 22.501 3.734 -99.200 -91.000 HIS 75 0.900 -2.300 24.310 3.382 -99.200 -91.000 PHE 79 1.000 1.797 25.370 8.688 -99.200 -91.000 HIS 99 0.900 -10.510 13.986 9.048 -99.200 -91.000 PHE 111 1.000 -15.947 11.614 4.247 -99.200 -91.000 PHE 118 1.000 -20.097 16.352 20.055 -99.200 -91.000 PHE 139 1.000 -3.952 12.091 10.550 -99.200 -91.000 PHE 151 1.000 5.622 23.212 11.803 -99.200 -91.000 HIS 157 0.900 -6.502 16.897 18.406 -99.200 -91.000 HIS 160 0.900 -8.847 17.963 23.088 -99.200 -91.000 TYR 162 0.840 -11.645 17.693 17.243 -99.200 -91.000 HIS 165 0.900 -11.655 10.577 21.976 -99.200 -91.000 PHE 167 1.000 -11.525 5.190 12.227 -99.200 -91.000 HIS 174 0.900 -21.610 1.457 17.682 -99.200 -91.000 TYR 179 0.840 -8.644 0.472 9.264 -99.200 -91.000 TYR 187 0.840 -2.621 1.650 18.954 -99.200 -91.000 PHE 189 1.000 -7.478 6.676 11.084 -99.200 -91.000 TRP 201 1.040 8.771 13.563 12.573 -99.200 -91.000 TRP6 201 1.020 9.988 15.579 12.347 -99.200 -91.000 PHE 206 1.000 6.102 15.966 21.926 -99.200 -91.000 TYR 214 0.840 -13.473 12.897 32.003 -99.200 -91.000 HIS 224 0.900 -7.028 6.860 26.110 -99.200 -91.000 PHE 227 1.000 -6.308 2.525 23.244 -99.200 -91.000 TRP 230 1.040 -0.784 -2.397 22.221 -99.200 -91.000 TRP6 230 1.020 -3.135 -2.331 21.975 -99.200 -91.000 HIS 247 0.900 -22.451 17.734 24.022 -99.200 -91.000 PHE 253 1.000 -9.548 18.449 39.842 -99.200 -91.000 TYR 256 0.840 -9.457 19.267 33.729 -99.200 -91.000 PHE 260 1.000 -7.362 11.502 32.919 -99.200 -91.000 PHE 294 1.000 2.185 19.554 25.851 -99.200 -91.000 PHE 304 1.000 6.567 38.676 26.713 -99.200 -91.000 PHE 305 1.000 3.087 29.955 33.097 -99.200 -91.000 TYR 323 0.840 10.824 42.250 24.869 -99.200 -91.000 TRP 327 1.040 11.229 40.032 30.000 -99.200 -91.000 TRP6 327 1.020 11.164 37.708 29.560 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z42B1 ALA 2 HA 0.04 -0.05 0.17 -0.75 4.34 3.74 1z42B1 ALA 2 HB3 0.05 -0.00 -0.00 -0.04 1.41 1.41 1z42B1 ARG 3 H 0.11 0.11 0.06 -0.55 8.46 8.19 1z42B1 ARG 3 HA 0.06 0.14 0.69 -0.75 4.34 4.48 1z42B1 ARG 3 HB2 0.30 -0.02 0.05 -0.04 1.90 2.20 1z42B1 ARG 3 HB3 0.11 -0.12 0.05 -0.04 1.80 1.80 1z42B1 ARG 3 HG2 0.10 0.02 -0.02 -0.04 1.67 1.72 1z42B1 ARG 3 HG3 0.16 0.03 -0.02 -0.04 1.67 1.79 1z42B1 ARG 3 HD2 0.06 -0.10 0.03 -0.04 3.22 3.16 1z42B1 ARG 3 HD3 0.05 0.06 -0.12 -0.04 3.22 3.17 1z42B1 LYS 4 H 0.03 0.15 0.17 -0.55 8.42 8.22 1z42B1 LYS 4 HA 0.02 0.17 0.38 -0.75 4.32 4.14 1z42B1 LYS 4 HB2 0.01 0.03 0.13 -0.04 1.87 2.00 1z42B1 LYS 4 HB3 -0.00 -0.07 0.08 -0.04 1.79 1.75 1z42B1 LYS 4 HG2 -0.00 0.04 -0.10 -0.04 1.46 1.36 1z42B1 LYS 4 HG3 0.01 0.05 0.04 -0.04 1.46 1.52 1z42B1 LYS 4 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.59 1z42B1 LYS 4 HD3 0.01 -0.13 -0.35 -0.04 1.68 1.16 1z42B1 LYS 4 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 1z42B1 LYS 4 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1z42B1 LEU 5 H -0.06 0.01 -0.19 -0.55 8.37 7.60 1z42B1 LEU 5 HA -0.16 0.11 0.29 -0.75 4.35 3.83 1z42B1 LEU 5 HB2 -0.18 -0.02 -0.06 -0.04 1.64 1.34 1z42B1 LEU 5 HB3 -0.47 0.00 -0.09 -0.04 1.64 1.04 1z42B1 LEU 5 HG -0.90 0.00 -0.16 -0.04 1.64 0.54 1z42B1 LEU 5 HD13 -0.13 0.00 -0.14 -0.04 0.93 0.63 1z42B1 LEU 5 HD23 -0.30 0.00 -0.13 -0.04 0.89 0.42 1z42B1 PHE 6 H 0.04 0.22 -0.62 -0.55 8.34 7.43 1z42B1 PHE 6 HA 0.02 0.12 0.96 -0.75 4.62 4.96 1z42B1 PHE 6 HB2 0.01 -0.04 0.05 -0.04 3.15 3.12 1z42B1 PHE 6 HB3 0.01 0.07 0.18 -0.04 3.06 3.28 1z42B1 PHE 6 HD2 0.00 0.03 -0.07 -0.04 7.28 7.20 1z42B1 PHE 6 HE2 -0.04 -0.00 -0.17 -0.04 7.38 7.12 1z42B1 PHE 6 HZ -0.14 -0.01 -0.07 -0.04 7.32 7.05 1z42B1 THR 7 H 0.03 0.42 -0.27 -0.55 8.28 7.91 1z42B1 THR 7 HA 0.07 0.12 0.84 -0.75 4.39 4.67 1z42B1 THR 7 HB 0.03 0.05 0.13 -0.04 4.32 4.49 1z42B1 THR 7 HG23 0.03 0.03 -0.04 -0.04 1.22 1.20 1z42B1 PRO 8 HA 0.04 0.27 0.31 -0.51 4.44 4.55 1z42B1 PRO 8 HB2 0.03 -0.12 -0.04 -0.04 2.28 2.11 1z42B1 PRO 8 HB3 0.03 0.08 0.01 -0.04 2.02 2.10 1z42B1 PRO 8 HG2 0.03 -0.08 0.07 -0.04 2.03 2.01 1z42B1 PRO 8 HG3 0.04 0.15 0.12 -0.04 2.03 2.30 1z42B1 PRO 8 HD2 0.04 -0.02 0.19 -0.04 3.68 3.85 1z42B1 PRO 8 HD3 0.06 0.23 0.28 -0.04 3.65 4.17 1z42B1 ILE 9 H 0.03 0.45 0.23 -0.55 8.25 8.41 1z42B1 ILE 9 HA 0.03 0.09 0.71 -0.75 4.18 4.26 1z42B1 ILE 9 HB 0.03 0.14 -0.16 -0.04 1.89 1.85 1z42B1 ILE 9 HG12 0.05 -0.01 -0.29 -0.04 1.49 1.20 1z42B1 ILE 9 HG13 0.03 -0.02 0.05 -0.04 1.21 1.23 1z42B1 ILE 9 HG23 0.05 -0.01 -0.08 -0.04 0.93 0.84 1z42B1 ILE 9 HD13 0.03 -0.00 -0.07 -0.04 0.88 0.80 1z42B1 THR 10 H 0.03 0.19 0.10 -0.55 8.28 8.05 1z42B1 THR 10 HA 0.04 0.20 1.02 -0.75 4.39 4.90 1z42B1 THR 10 HB 0.02 -0.04 0.07 -0.04 4.32 4.33 1z42B1 THR 10 HG23 0.02 0.01 -0.25 -0.04 1.22 0.96 1z42B1 ILE 11 H 0.05 0.31 0.04 -0.55 8.25 8.11 1z42B1 ILE 11 HA 0.06 0.16 0.82 -0.75 4.18 4.47 1z42B1 ILE 11 HB 0.14 -0.01 0.08 -0.04 1.89 2.06 1z42B1 ILE 11 HG12 0.10 0.10 -0.18 -0.04 1.49 1.47 1z42B1 ILE 11 HG13 0.10 -0.06 -0.48 -0.04 1.21 0.73 1z42B1 ILE 11 HG23 0.19 0.00 -0.11 -0.04 0.93 0.97 1z42B1 ILE 11 HD13 0.23 -0.01 -0.19 -0.04 0.88 0.87 1z42B1 LYS 12 H 0.03 0.17 0.04 -0.55 8.42 8.11 1z42B1 LYS 12 HA -0.01 0.04 0.32 -0.75 4.32 3.92 1z42B1 LYS 12 HB2 0.01 0.01 -0.43 -0.04 1.87 1.42 1z42B1 LYS 12 HB3 -0.05 -0.45 0.42 -0.04 1.79 1.67 1z42B1 LYS 12 HG2 -0.11 0.09 -0.06 -0.04 1.46 1.35 1z42B1 LYS 12 HG3 -0.07 -0.01 0.06 -0.04 1.46 1.40 1z42B1 LYS 12 HD2 0.00 -0.07 0.03 -0.04 1.69 1.62 1z42B1 LYS 12 HD3 0.02 -0.03 -0.08 -0.04 1.68 1.54 1z42B1 LYS 12 HE2 -0.04 -0.08 0.02 -0.04 2.99 2.86 1z42B1 LYS 12 HE3 -0.00 0.03 -0.00 -0.04 2.99 2.97 1z42B1 ASP 13 H -0.05 0.17 0.19 -0.55 8.40 8.16 1z42B1 ASP 13 HA -0.02 0.17 0.64 -0.75 4.63 4.67 1z42B1 ASP 13 HB2 -0.08 0.02 0.15 -0.04 2.71 2.76 1z42B1 ASP 13 HB3 -0.04 0.02 0.13 -0.04 2.70 2.77 1z42B1 THR 15 HA 0.03 -0.00 0.36 -0.75 4.39 4.02 1z42B1 THR 15 HB 0.01 -0.02 0.05 -0.04 4.32 4.33 1z42B1 THR 15 HG23 0.02 -0.01 -0.29 -0.04 1.22 0.89 1z42B1 LEU 16 H 0.04 0.58 0.31 -0.55 8.37 8.76 1z42B1 LEU 16 HA 0.03 0.16 0.84 -0.75 4.35 4.63 1z42B1 LEU 16 HB2 0.04 -0.00 0.13 -0.04 1.64 1.77 1z42B1 LEU 16 HB3 0.04 0.00 0.10 -0.04 1.64 1.74 1z42B1 LEU 16 HG 0.07 0.01 -0.01 -0.04 1.64 1.66 1z42B1 LEU 16 HD13 0.09 -0.03 -0.13 -0.04 0.93 0.82 1z42B1 LEU 16 HD23 0.04 0.03 -0.15 -0.04 0.89 0.77 1z42B1 LYS 17 H 0.04 0.23 0.23 -0.55 8.42 8.37 1z42B1 LYS 17 HA 0.04 0.07 0.50 -0.75 4.32 4.18 1z42B1 LYS 17 HB2 0.05 -0.03 0.10 -0.04 1.87 1.95 1z42B1 LYS 17 HB3 0.03 0.04 0.12 -0.04 1.79 1.93 1z42B1 LYS 17 HG2 0.04 0.02 0.15 -0.04 1.46 1.62 1z42B1 LYS 17 HG3 0.07 -0.03 -0.12 -0.04 1.46 1.35 1z42B1 LYS 17 HD2 0.03 -0.08 -0.00 -0.04 1.69 1.59 1z42B1 LYS 17 HD3 0.01 0.09 0.06 -0.04 1.68 1.80 1z42B1 LYS 17 HE2 0.03 0.07 -0.28 -0.04 2.99 2.77 1z42B1 LYS 17 HE3 0.04 -0.01 -0.14 -0.04 2.99 2.84 1z42B1 ASN 18 H 0.05 0.13 -0.06 -0.55 8.53 8.10 1z42B1 ASN 18 HA 0.05 0.23 0.27 -0.75 4.76 4.55 1z42B1 ASN 18 HB2 -0.03 0.11 0.29 -0.04 2.88 3.21 1z42B1 ASN 18 HB3 0.23 0.12 -0.06 -0.04 2.79 3.04 1z42B1 ASN 18 HD21 0.14 0.46 0.14 -0.04 7.03 7.74 1z42B1 ASN 18 HD22 0.22 0.02 -0.06 -0.04 7.74 7.89 1z42B1 ARG 19 H -0.12 0.73 0.25 -0.55 8.46 8.78 1z42B1 ARG 19 HA -0.00 0.22 0.89 -0.75 4.34 4.69 1z42B1 ARG 19 HB2 -0.06 -0.09 0.14 -0.04 1.90 1.85 1z42B1 ARG 19 HB3 -0.00 -0.01 0.25 -0.04 1.80 2.00 1z42B1 ARG 19 HG2 0.01 -0.01 -0.24 -0.04 1.67 1.39 1z42B1 ARG 19 HG3 -0.02 0.10 -0.13 -0.04 1.67 1.57 1z42B1 ARG 19 HD2 -0.01 -0.11 -0.06 -0.04 3.22 2.99 1z42B1 ARG 19 HD3 0.01 0.08 0.03 -0.04 3.22 3.29 1z42B1 ILE 20 H -0.03 0.11 -0.20 -0.55 8.25 7.58 1z42B1 ILE 20 HA 0.02 0.22 0.82 -0.75 4.18 4.48 1z42B1 ILE 20 HB 0.07 -0.09 0.15 -0.04 1.89 1.98 1z42B1 ILE 20 HG12 0.04 0.02 -0.07 -0.04 1.49 1.43 1z42B1 ILE 20 HG13 -0.18 0.00 -0.05 -0.04 1.21 0.95 1z42B1 ILE 20 HG23 0.21 -0.00 -0.11 -0.04 0.93 0.99 1z42B1 ILE 20 HD13 -0.02 0.00 -0.08 -0.04 0.88 0.75 1z42B1 VAL 21 H -0.07 0.70 0.29 -0.55 8.24 8.62 1z42B1 VAL 21 HA -0.12 0.36 0.88 -0.75 4.13 4.50 1z42B1 VAL 21 HB -0.97 -0.09 -0.15 -0.04 2.12 0.87 1z42B1 VAL 21 HG13 -0.65 0.01 -0.14 -0.04 0.97 0.16 1z42B1 VAL 21 HG23 -0.27 0.01 -0.38 -0.04 0.95 0.27 1z42B1 SER 23 HA 0.27 -0.09 0.05 -0.75 4.49 3.97 1z42B1 SER 23 HB2 0.23 -0.12 -0.27 -0.04 3.95 3.75 1z42B1 SER 23 HB3 0.15 -0.06 -0.14 -0.04 3.93 3.84 1z42B1 PRO 24 HA 0.17 0.33 0.16 -0.51 4.44 4.59 1z42B1 PRO 24 HB2 0.08 -0.12 -0.10 -0.04 2.28 2.10 1z42B1 PRO 24 HB3 0.07 0.15 -0.30 -0.04 2.02 1.89 1z42B1 PRO 24 HG2 0.09 -0.02 -0.09 -0.04 2.03 1.97 1z42B1 PRO 24 HG3 0.04 -0.02 -0.14 -0.04 2.03 1.87 1z42B1 PRO 24 HD2 0.29 0.03 -0.01 -0.04 3.68 3.94 1z42B1 PRO 24 HD3 0.22 0.09 -0.07 -0.04 3.65 3.86 1z42B1 CYS 26 HA -0.07 -0.06 0.19 -0.75 4.58 3.88 1z42B1 CYS 26 HB2 -0.19 0.02 0.02 -0.04 2.97 2.78 1z42B1 CYS 26 HB3 -1.16 0.05 -0.16 -0.04 2.97 1.67 1z42B1 TYR 28 HA 0.07 -0.04 0.01 -0.75 4.56 3.84 1z42B1 TYR 28 HB2 -0.02 0.05 0.15 -0.04 3.06 3.20 1z42B1 TYR 28 HB3 0.01 -0.06 0.09 -0.04 2.98 2.98 1z42B1 TYR 28 HD2 0.02 -0.03 -0.03 -0.04 7.15 7.07 1z42B1 TYR 28 HE2 0.04 0.02 -0.07 -0.04 6.85 6.80 1z42B1 SER 29 H 0.15 0.13 0.13 -0.55 8.46 8.33 1z42B1 SER 29 HA 0.04 0.24 1.00 -0.75 4.49 5.01 1z42B1 SER 29 HB2 -0.39 -0.01 0.03 -0.04 3.95 3.53 1z42B1 SER 29 HB3 -0.13 -0.11 0.17 -0.04 3.93 3.82 1z42B1 SER 30 H 0.18 0.67 0.02 -0.55 8.46 8.80 1z42B1 SER 30 HA 0.14 0.14 0.63 -0.75 4.49 4.65 1z42B1 SER 30 HB2 0.05 0.03 -0.20 -0.04 3.95 3.80 1z42B1 SER 30 HB3 0.08 0.05 -0.09 -0.04 3.93 3.93 1z42B1 HIS 31 H 0.33 0.45 -0.12 -0.55 8.41 8.52 1z42B1 HIS 31 HA 0.05 0.11 0.30 -0.75 4.63 4.33 1z42B1 HIS 31 HB2 0.02 0.01 0.05 -0.04 3.26 3.30 1z42B1 HIS 31 HB3 0.02 0.06 0.06 -0.04 3.20 3.29 1z42B1 HIS 31 HD2 0.02 0.01 -0.10 -0.04 6.97 6.85 1z42B1 HIS 31 HE1 0.06 -0.03 0.08 -0.04 7.75 7.82 1z42B1 GLU 32 H -0.40 0.08 -0.27 -0.55 8.60 7.47 1z42B1 GLU 32 HA -0.05 0.17 0.57 -0.75 4.29 4.23 1z42B1 GLU 32 HB2 -0.18 -0.06 0.02 -0.04 2.09 1.82 1z42B1 GLU 32 HB3 -0.07 0.03 0.10 -0.04 1.99 2.01 1z42B1 GLU 32 HG2 -0.43 -0.04 -0.02 -0.04 2.34 1.81 1z42B1 GLU 32 HG3 -0.12 0.02 0.01 -0.04 2.34 2.21 1z42B1 LYS 33 H 0.01 0.40 -0.49 -0.55 8.42 7.79 1z42B1 LYS 33 HA 0.08 0.40 0.44 -0.75 4.32 4.49 1z42B1 LYS 33 HB2 0.05 0.09 -0.12 -0.04 1.87 1.85 1z42B1 LYS 33 HB3 0.07 -0.07 0.25 -0.04 1.79 2.00 1z42B1 LYS 33 HG2 0.06 0.05 -0.06 -0.04 1.46 1.48 1z42B1 LYS 33 HG3 0.05 0.12 -0.21 -0.04 1.46 1.38 1z42B1 LYS 33 HD2 0.04 -0.00 -0.06 -0.04 1.69 1.62 1z42B1 LYS 33 HD3 0.04 -0.06 0.01 -0.04 1.68 1.63 1z42B1 LYS 33 HE2 0.03 -0.04 -0.01 -0.04 2.99 2.92 1z42B1 LYS 33 HE3 0.04 -0.07 -0.04 -0.04 2.99 2.88 1z42B1 ASP 34 H 0.03 -0.04 -0.33 -0.55 8.40 7.51 1z42B1 ASP 34 HA 0.25 0.26 0.88 -0.75 4.63 5.26 1z42B1 ASP 34 HB2 0.04 -0.03 0.11 -0.04 2.71 2.78 1z42B1 ASP 34 HB3 0.05 0.13 -0.06 -0.04 2.70 2.78 1z42B1 GLY 35 H 0.09 0.18 -0.10 -0.55 8.43 8.05 1z42B1 GLY 35 HA2 -0.06 0.43 0.36 -0.51 4.01 4.23 1z42B1 GLY 35 HA3 -0.40 -0.00 0.34 -0.51 4.01 3.44 1z42B1 LYS 36 H -0.08 -0.07 -0.45 -0.55 8.42 7.27 1z42B1 LYS 36 HA -0.23 0.15 0.65 -0.75 4.32 4.13 1z42B1 LYS 36 HB2 -0.10 -0.08 -0.02 -0.04 1.87 1.64 1z42B1 LYS 36 HB3 -0.12 0.08 0.07 -0.04 1.79 1.77 1z42B1 LYS 36 HG2 -0.05 0.03 -0.08 -0.04 1.46 1.31 1z42B1 LYS 36 HG3 -0.07 0.05 -0.15 -0.04 1.46 1.26 1z42B1 LYS 36 HD2 -0.08 -0.03 -0.03 -0.04 1.69 1.51 1z42B1 LYS 36 HD3 -0.09 0.02 0.00 -0.04 1.68 1.57 1z42B1 LYS 36 HE2 -0.18 0.07 -0.10 -0.04 2.99 2.74 1z42B1 LYS 36 HE3 -0.14 -0.01 -0.05 -0.04 2.99 2.75 1z42B1 LEU 37 H -0.31 0.09 0.18 -0.55 8.37 7.78 1z42B1 LEU 37 HA -0.45 0.06 0.49 -0.75 4.35 3.69 1z42B1 LEU 37 HB2 -0.21 -0.05 0.08 -0.04 1.64 1.42 1z42B1 LEU 37 HB3 -0.08 0.08 0.03 -0.04 1.64 1.63 1z42B1 LEU 37 HG -0.63 0.00 0.04 -0.04 1.64 1.02 1z42B1 LEU 37 HD13 -0.25 -0.02 -0.18 -0.04 0.93 0.44 1z42B1 LEU 37 HD23 -0.15 0.01 0.04 -0.04 0.89 0.74 1z42B1 THR 38 H 0.39 0.12 0.22 -0.55 8.28 8.45 1z42B1 THR 38 HA 0.14 0.25 0.86 -0.75 4.39 4.89 1z42B1 THR 38 HB 0.30 0.03 0.20 -0.04 4.32 4.80 1z42B1 THR 38 HG23 0.26 0.05 -0.04 -0.04 1.22 1.44 1z42B1 PRO 39 HA 0.09 0.13 0.42 -0.51 4.44 4.56 1z42B1 PRO 39 HB2 0.10 -0.00 0.08 -0.04 2.28 2.41 1z42B1 PRO 39 HB3 0.07 0.07 0.10 -0.04 2.02 2.22 1z42B1 PRO 39 HG2 0.08 0.04 0.10 -0.04 2.03 2.21 1z42B1 PRO 39 HG3 0.07 0.07 0.08 -0.04 2.03 2.21 1z42B1 PRO 39 HD2 0.16 0.08 0.24 -0.04 3.68 4.12 1z42B1 PRO 39 HD3 0.12 0.15 0.22 -0.04 3.65 4.10 1z42B1 PHE 40 H 0.24 0.03 -0.22 -0.55 8.34 7.84 1z42B1 PHE 40 HA 0.01 0.10 0.40 -0.75 4.62 4.37 1z42B1 PHE 40 HB2 -0.05 0.00 0.09 -0.04 3.15 3.15 1z42B1 PHE 40 HB3 -0.12 -0.07 0.07 -0.04 3.06 2.90 1z42B1 PHE 40 HD2 -0.29 -0.04 -0.11 -0.04 7.28 6.80 1z42B1 PHE 40 HE2 -0.27 0.02 -0.08 -0.04 7.38 7.01 1z42B1 PHE 40 HZ -0.21 0.05 -0.06 -0.04 7.32 7.06 1z42B1 HIS 41 H 0.25 0.02 -0.20 -0.55 8.41 7.93 1z42B1 HIS 41 HA -0.06 0.05 0.26 -0.75 4.63 4.13 1z42B1 HIS 41 HB2 0.13 0.12 0.19 -0.04 3.26 3.66 1z42B1 HIS 41 HB3 0.30 0.02 0.13 -0.04 3.20 3.61 1z42B1 HIS 41 HD2 0.27 0.04 0.02 -0.04 6.97 7.26 1z42B1 HIS 41 HE1 0.11 0.05 -0.51 -0.04 7.75 7.36 1z42B1 ALA 43 HA -0.01 -0.09 0.33 -0.75 4.34 3.81 1z42B1 ALA 43 HB3 -0.07 -0.01 0.08 -0.04 1.41 1.37 1z42B1 HIS 44 H -0.32 0.73 -0.62 -0.55 8.41 7.65 1z42B1 HIS 44 HA -0.31 -0.00 0.39 -0.75 4.63 3.95 1z42B1 HIS 44 HB2 -1.19 -0.02 0.04 -0.04 3.26 2.05 1z42B1 HIS 44 HB3 -0.63 0.03 0.18 -0.04 3.20 2.74 1z42B1 HIS 44 HD2 -1.74 -0.06 -0.04 -0.04 6.97 5.08 1z42B1 HIS 44 HE1 -0.06 0.02 -0.07 -0.04 7.75 7.59 1z42B1 TYR 45 H -0.02 0.63 0.22 -0.55 8.29 8.57 1z42B1 TYR 45 HA -0.21 0.12 0.55 -0.75 4.56 4.26 1z42B1 TYR 45 HB2 0.05 0.05 0.13 -0.04 3.06 3.24 1z42B1 TYR 45 HB3 0.02 0.00 -0.05 -0.04 2.98 2.92 1z42B1 TYR 45 HD2 0.09 0.07 0.03 -0.04 7.15 7.30 1z42B1 TYR 45 HE2 0.24 0.03 0.01 -0.04 6.85 7.09 1z42B1 ILE 46 H 0.09 0.18 -0.10 -0.55 8.25 7.87 1z42B1 ILE 46 HA 0.06 0.09 0.37 -0.75 4.18 3.95 1z42B1 ILE 46 HB 0.04 0.06 0.04 -0.04 1.89 1.98 1z42B1 ILE 46 HG12 0.04 0.04 -0.15 -0.04 1.49 1.38 1z42B1 ILE 46 HG13 0.08 -0.05 -0.05 -0.04 1.21 1.15 1z42B1 ILE 46 HG23 0.02 0.01 -0.09 -0.04 0.93 0.83 1z42B1 ILE 46 HD13 0.03 0.01 -0.07 -0.04 0.88 0.81 1z42B1 SER 47 H 0.01 0.54 -0.30 -0.55 8.46 8.17 1z42B1 SER 47 HA 0.15 -0.02 0.45 -0.75 4.49 4.32 1z42B1 SER 47 HB2 0.13 -0.10 0.06 -0.04 3.95 4.01 1z42B1 SER 47 HB3 0.05 0.03 0.13 -0.04 3.93 4.10 1z42B1 ARG 48 H 0.05 0.40 -0.29 -0.55 8.46 8.07 1z42B1 ARG 48 HA 0.24 0.15 0.60 -0.75 4.34 4.58 1z42B1 ARG 48 HB2 0.05 0.15 0.14 -0.04 1.90 2.20 1z42B1 ARG 48 HB3 0.10 -0.06 0.04 -0.04 1.80 1.84 1z42B1 ARG 48 HG2 0.04 -0.02 0.06 -0.04 1.67 1.71 1z42B1 ARG 48 HG3 0.13 0.09 0.17 -0.04 1.67 2.02 1z42B1 ARG 48 HD2 -0.00 -0.18 -0.02 -0.04 3.22 2.98 1z42B1 ARG 48 HD3 -0.22 0.17 0.13 -0.04 3.22 3.26 1z42B1 ALA 49 H 0.08 0.29 -0.33 -0.55 8.40 7.89 1z42B1 ALA 49 HA 0.04 0.13 0.52 -0.75 4.34 4.27 1z42B1 ALA 49 HB3 0.02 0.05 0.14 -0.04 1.41 1.58 1z42B1 ILE 50 H 0.05 0.45 -0.01 -0.55 8.25 8.20 1z42B1 ILE 50 HA -0.16 0.04 0.48 -0.75 4.18 3.79 1z42B1 ILE 50 HB 0.16 0.16 0.16 -0.04 1.89 2.33 1z42B1 ILE 50 HG12 -0.09 -0.04 0.06 -0.04 1.49 1.38 1z42B1 ILE 50 HG13 0.01 0.23 0.09 -0.04 1.21 1.50 1z42B1 ILE 50 HG23 -0.24 -0.04 -0.03 -0.04 0.93 0.58 1z42B1 ILE 50 HD13 0.06 -0.04 -0.02 -0.04 0.88 0.84 1z42B1 GLY 51 H 0.14 0.22 -0.57 -0.55 8.43 7.67 1z42B1 GLY 51 HA2 -0.41 -0.04 0.34 -0.51 4.01 3.39 1z42B1 GLY 51 HA3 0.23 0.07 0.29 -0.51 4.01 4.10 1z42B1 GLN 52 H -0.00 0.42 -0.92 -0.55 8.47 7.42 1z42B1 GLN 52 HA 0.03 0.17 0.16 -0.75 4.36 3.96 1z42B1 GLN 52 HB2 0.25 0.03 -0.04 -0.04 2.15 2.35 1z42B1 GLN 52 HB3 0.13 -0.04 0.10 -0.04 2.02 2.16 1z42B1 GLN 52 HG2 -0.07 -0.03 -0.29 -0.04 2.40 1.97 1z42B1 GLN 52 HG3 0.09 0.11 -0.06 -0.04 2.39 2.49 1z42B1 GLN 52 HE21 -0.19 0.02 0.05 -0.04 6.97 6.81 1z42B1 GLN 52 HE22 -0.30 0.34 0.08 -0.04 7.69 7.77 1z42B1 VAL 53 H 0.11 0.47 -0.12 -0.55 8.24 8.15 1z42B1 VAL 53 HA 0.13 -0.06 0.44 -0.75 4.13 3.87 1z42B1 VAL 53 HB 0.09 0.03 -0.08 -0.04 2.12 2.12 1z42B1 VAL 53 HG13 0.05 -0.06 -0.30 -0.04 0.97 0.62 1z42B1 VAL 53 HG23 0.16 0.00 -0.02 -0.04 0.95 1.05 1z42B1 GLY 54 H 0.07 0.07 0.20 -0.55 8.43 8.22 1z42B1 GLY 54 HA2 0.05 0.03 0.39 -0.51 4.01 3.97 1z42B1 GLY 54 HA3 0.04 0.04 0.37 -0.51 4.01 3.94 1z42B1 LEU 55 H 0.00 0.37 -0.00 -0.55 8.37 8.19 1z42B1 LEU 55 HA 0.01 0.29 0.80 -0.75 4.35 4.69 1z42B1 LEU 55 HB2 0.02 0.08 -0.22 -0.04 1.64 1.48 1z42B1 LEU 55 HB3 -0.03 -0.05 -0.09 -0.04 1.64 1.43 1z42B1 LEU 55 HG -0.03 -0.10 -0.58 -0.04 1.64 0.89 1z42B1 LEU 55 HD13 -0.02 0.04 -0.43 -0.04 0.93 0.48 1z42B1 LEU 55 HD23 0.08 -0.01 -0.27 -0.04 0.89 0.65 1z42B1 ILE 56 H 0.01 0.67 0.21 -0.55 8.25 8.59 1z42B1 ILE 56 HA 0.03 0.14 0.88 -0.75 4.18 4.47 1z42B1 ILE 56 HB 0.02 0.02 0.10 -0.04 1.89 1.99 1z42B1 ILE 56 HG12 0.08 0.01 -0.14 -0.04 1.49 1.40 1z42B1 ILE 56 HG13 0.04 0.05 -0.33 -0.04 1.21 0.93 1z42B1 ILE 56 HG23 0.11 -0.02 -0.24 -0.04 0.93 0.74 1z42B1 ILE 56 HD13 0.08 0.00 -0.19 -0.04 0.88 0.74 1z42B1 ILE 57 H 0.03 0.27 0.00 -0.55 8.25 8.00 1z42B1 ILE 57 HA -0.03 0.10 0.76 -0.75 4.18 4.26 1z42B1 ILE 57 HB 0.09 0.01 -0.09 -0.04 1.89 1.85 1z42B1 ILE 57 HG12 -0.04 0.04 -0.26 -0.04 1.49 1.18 1z42B1 ILE 57 HG13 0.18 -0.02 -0.23 -0.04 1.21 1.10 1z42B1 ILE 57 HG23 0.02 0.02 -0.41 -0.04 0.93 0.52 1z42B1 ILE 57 HD13 -0.00 0.01 -0.38 -0.04 0.88 0.47 1z42B1 VAL 58 H -0.10 0.81 0.25 -0.55 8.24 8.65 1z42B1 VAL 58 HA -0.23 0.02 0.46 -0.75 4.13 3.63 1z42B1 VAL 58 HB -0.22 -0.04 0.26 -0.04 2.12 2.08 1z42B1 VAL 58 HG13 0.01 0.03 -0.06 -0.04 0.97 0.91 1z42B1 VAL 58 HG23 -0.30 0.02 0.03 -0.04 0.95 0.67 1z42B1 GLU 59 H 0.31 0.08 0.18 -0.55 8.60 8.62 1z42B1 GLU 59 HA 0.13 -0.03 0.35 -0.75 4.29 3.98 1z42B1 GLU 59 HB2 0.09 0.06 0.16 -0.04 2.09 2.36 1z42B1 GLU 59 HB3 0.26 0.07 0.24 -0.04 1.99 2.52 1z42B1 GLU 59 HG2 0.23 -0.08 0.01 -0.04 2.34 2.45 1z42B1 GLU 59 HG3 0.09 0.09 -0.24 -0.04 2.34 2.24 1z42B1 ALA 60 H 0.08 0.12 0.02 -0.55 8.40 8.08 1z42B1 ALA 60 HA 0.06 0.13 0.32 -0.75 4.34 4.10 1z42B1 ALA 60 HB3 0.11 -0.02 0.00 -0.04 1.41 1.46 1z42B1 SER 61 H -0.03 0.76 0.33 -0.55 8.46 8.96 1z42B1 SER 61 HA -0.00 0.22 0.75 -0.75 4.49 4.70 1z42B1 SER 61 HB2 -0.15 0.01 -0.00 -0.04 3.95 3.77 1z42B1 SER 61 HB3 -0.04 -0.08 -0.34 -0.04 3.93 3.42 1z42B1 ALA 62 H 0.06 0.45 0.18 -0.55 8.40 8.54 1z42B1 ALA 62 HA -0.05 0.29 0.43 -0.75 4.34 4.26 1z42B1 ALA 62 HB3 0.08 0.01 -0.09 -0.04 1.41 1.37 1z42B1 VAL 63 H -0.15 0.54 0.33 -0.55 8.24 8.41 1z42B1 VAL 63 HA -0.00 0.13 0.45 -0.75 4.13 3.95 1z42B1 VAL 63 HB -0.31 0.10 -0.10 -0.04 2.12 1.78 1z42B1 VAL 63 HG13 -0.60 0.02 0.01 -0.04 0.97 0.36 1z42B1 VAL 63 HG23 -0.57 0.02 -0.12 -0.04 0.95 0.25 1z42B1 ASN 64 H -0.07 0.18 -0.17 -0.55 8.53 7.92 1z42B1 ASN 64 HA -0.15 0.23 0.59 -0.75 4.76 4.68 1z42B1 ASN 64 HB2 -0.04 0.15 -0.13 -0.04 2.88 2.83 1z42B1 ASN 64 HB3 -0.11 -0.09 -0.01 -0.04 2.79 2.54 1z42B1 ASN 64 HD21 -0.12 0.01 -0.01 -0.04 7.03 6.87 1z42B1 ASN 64 HD22 -0.07 0.08 0.01 -0.04 7.74 7.71 1z42B1 PRO 65 HA -1.39 0.10 0.40 -0.51 4.44 3.04 1z42B1 PRO 65 HB2 -0.60 0.10 -0.02 -0.04 2.28 1.71 1z42B1 PRO 65 HB3 -1.69 0.06 0.07 -0.04 2.02 0.42 1z42B1 PRO 65 HG2 -0.44 0.00 0.07 -0.04 2.03 1.61 1z42B1 PRO 65 HG3 -0.59 0.09 0.05 -0.04 2.03 1.54 1z42B1 PRO 65 HD2 -0.50 0.13 0.21 -0.04 3.68 3.49 1z42B1 PRO 65 HD3 -1.72 0.16 0.09 -0.04 3.65 2.15 1z42B1 GLN 66 H -0.30 0.11 -0.28 -0.55 8.47 7.44 1z42B1 GLN 66 HA -0.14 0.21 0.53 -0.75 4.36 4.21 1z42B1 GLN 66 HB2 -0.04 -0.04 0.03 -0.04 2.15 2.05 1z42B1 GLN 66 HB3 0.06 -0.05 -0.03 -0.04 2.02 1.97 1z42B1 GLN 66 HG2 0.21 0.06 0.04 -0.04 2.40 2.67 1z42B1 GLN 66 HG3 0.09 -0.04 0.15 -0.04 2.39 2.55 1z42B1 GLN 66 HE21 -0.04 0.32 -0.29 -0.04 6.97 6.93 1z42B1 GLN 66 HE22 -0.04 0.28 -0.39 -0.04 7.69 7.51 1z42B1 GLY 67 H -0.36 0.48 -0.59 -0.55 8.43 7.41 1z42B1 GLY 67 HA2 -0.80 0.12 0.78 -0.51 4.01 3.59 1z42B1 GLY 67 HA3 -0.98 -0.06 0.37 -0.51 4.01 2.82 1z42B1 ARG 68 H -0.21 0.29 -0.29 -0.55 8.46 7.70 1z42B1 ARG 68 HA -0.08 0.02 0.51 -0.75 4.34 4.03 1z42B1 ARG 68 HB2 -0.07 0.12 -0.04 -0.04 1.90 1.87 1z42B1 ARG 68 HB3 0.01 0.12 0.03 -0.04 1.80 1.92 1z42B1 ARG 68 HG2 0.15 0.00 -0.01 -0.04 1.67 1.77 1z42B1 ARG 68 HG3 -0.03 -0.07 0.01 -0.04 1.67 1.54 1z42B1 ARG 68 HD2 0.13 0.03 0.01 -0.04 3.22 3.35 1z42B1 ARG 68 HD3 0.47 -0.03 -0.13 -0.04 3.22 3.48 1z42B1 ILE 69 H -0.04 0.10 0.17 -0.55 8.25 7.93 1z42B1 ILE 69 HA -0.05 0.15 0.55 -0.75 4.18 4.08 1z42B1 ILE 69 HB 0.11 -0.07 0.14 -0.04 1.89 2.02 1z42B1 ILE 69 HG12 -0.43 0.06 -0.02 -0.04 1.49 1.06 1z42B1 ILE 69 HG13 -0.23 -0.09 0.03 -0.04 1.21 0.88 1z42B1 ILE 69 HG23 0.13 0.04 -0.03 -0.04 0.93 1.03 1z42B1 ILE 69 HD13 -0.06 0.01 -0.01 -0.04 0.88 0.78 1z42B1 THR 70 H 0.09 0.09 0.14 -0.55 8.28 8.05 1z42B1 THR 70 HA 0.05 0.38 0.75 -0.75 4.39 4.82 1z42B1 THR 70 HB 0.08 0.06 0.14 -0.04 4.32 4.56 1z42B1 THR 70 HG23 0.12 0.04 -0.17 -0.04 1.22 1.18 1z42B1 ASP 71 H 0.05 0.27 0.13 -0.55 8.40 8.30 1z42B1 ASP 71 HA 0.06 0.16 0.52 -0.75 4.63 4.61 1z42B1 ASP 71 HB2 0.05 0.06 0.21 -0.04 2.71 2.99 1z42B1 ASP 71 HB3 0.03 0.02 0.13 -0.04 2.70 2.83 1z42B1 GLN 72 H 0.14 -0.02 -0.61 -0.55 8.47 7.43 1z42B1 GLN 72 HA 0.11 0.36 0.69 -0.75 4.36 4.77 1z42B1 GLN 72 HB2 0.22 -0.02 -0.06 -0.04 2.15 2.25 1z42B1 GLN 72 HB3 0.18 -0.10 -0.24 -0.04 2.02 1.83 1z42B1 GLN 72 HG2 0.10 0.12 -0.10 -0.04 2.40 2.48 1z42B1 GLN 72 HG3 0.10 0.04 -0.21 -0.04 2.39 2.28 1z42B1 GLN 72 HE21 0.05 -0.02 -0.07 -0.04 6.97 6.89 1z42B1 GLN 72 HE22 0.07 0.07 -0.11 -0.04 7.69 7.68 1z42B1 ASP 73 H 0.11 0.29 -0.21 -0.55 8.40 8.04 1z42B1 ASP 73 HA 0.00 0.08 0.55 -0.75 4.63 4.51 1z42B1 ASP 73 HB2 0.08 0.04 0.12 -0.04 2.71 2.90 1z42B1 ASP 73 HB3 0.02 0.20 0.19 -0.04 2.70 3.07 1z42B1 LEU 74 H 0.01 0.16 0.21 -0.55 8.37 8.20 1z42B1 LEU 74 HA -0.13 0.12 0.51 -0.75 4.35 4.09 1z42B1 LEU 74 HB2 0.02 0.07 0.03 -0.04 1.64 1.73 1z42B1 LEU 74 HB3 -0.02 0.09 0.03 -0.04 1.64 1.70 1z42B1 LEU 74 HG 0.01 -0.06 0.02 -0.04 1.64 1.57 1z42B1 LEU 74 HD13 0.11 0.01 -0.03 -0.04 0.93 0.99 1z42B1 LEU 74 HD23 -0.54 -0.01 -0.17 -0.04 0.89 0.13 1z42B1 GLY 75 H -0.49 0.72 0.39 -0.55 8.43 8.51 1z42B1 GLY 75 HA2 -0.07 0.07 0.85 -0.51 4.01 4.35 1z42B1 GLY 75 HA3 -0.88 -0.03 0.30 -0.51 4.01 2.88 1z42B1 ILE 76 H -0.08 0.61 0.12 -0.55 8.25 8.35 1z42B1 ILE 76 HA -0.09 0.09 0.57 -0.75 4.18 4.00 1z42B1 ILE 76 HB -0.05 0.05 -0.23 -0.04 1.89 1.62 1z42B1 ILE 76 HG12 -0.06 -0.01 0.18 -0.04 1.49 1.56 1z42B1 ILE 76 HG13 0.06 -0.04 0.05 -0.04 1.21 1.24 1z42B1 ILE 76 HG23 -0.12 0.01 -0.25 -0.04 0.93 0.53 1z42B1 ILE 76 HD13 -0.36 -0.00 -0.08 -0.04 0.88 0.40 1z42B1 TRP 77 H -0.23 0.06 0.05 -0.55 7.97 7.31 1z42B1 TRP 77 HA -0.00 0.27 0.62 -0.75 4.62 4.75 1z42B1 TRP 77 HB2 -0.01 0.09 -0.02 -0.04 3.23 3.25 1z42B1 TRP 77 HB3 -0.03 -0.06 -0.49 -0.04 3.23 2.61 1z42B1 TRP 77 HD1 0.02 -0.00 -0.33 -0.04 7.22 6.86 1z42B1 TRP 77 HE1 0.02 0.01 -0.08 -0.04 10.20 10.11 1z42B1 TRP 77 HE3 -0.06 0.16 -0.21 -0.04 7.59 7.45 1z42B1 TRP 77 HZ2 0.07 0.05 -0.11 -0.04 7.44 7.40 1z42B1 TRP 77 HZ3 -0.07 0.07 -0.17 -0.04 7.13 6.92 1z42B1 TRP 77 HH2 0.02 0.05 -0.30 -0.04 7.19 6.91 1z42B1 SER 78 H 0.07 0.10 -0.23 -0.55 8.46 7.84 1z42B1 SER 78 HA 0.00 0.27 0.91 -0.75 4.49 4.92 1z42B1 SER 78 HB2 -0.15 0.13 -0.10 -0.04 3.95 3.79 1z42B1 SER 78 HB3 -1.10 0.03 -0.01 -0.04 3.93 2.80 1z42B1 ASP 79 H -0.06 0.24 0.14 -0.55 8.40 8.18 1z42B1 ASP 79 HA -0.02 0.17 0.45 -0.75 4.63 4.48 1z42B1 ASP 79 HB2 -0.04 -0.02 0.10 -0.04 2.71 2.71 1z42B1 ASP 79 HB3 -0.03 0.04 0.08 -0.04 2.70 2.75 1z42B1 GLU 80 H -0.24 0.03 -0.40 -0.55 8.60 7.45 1z42B1 GLU 80 HA -0.13 0.11 0.43 -0.75 4.29 3.94 1z42B1 GLU 80 HB2 -0.46 0.01 -0.05 -0.04 2.09 1.56 1z42B1 GLU 80 HB3 -0.22 0.04 0.04 -0.04 1.99 1.81 1z42B1 GLU 80 HG2 -0.13 -0.09 0.02 -0.04 2.34 2.10 1z42B1 GLU 80 HG3 -0.14 0.05 0.01 -0.04 2.34 2.22 1z42B1 HIS 81 H -0.28 0.43 -0.47 -0.55 8.41 7.55 1z42B1 HIS 81 HA -0.26 0.06 0.57 -0.75 4.63 4.25 1z42B1 HIS 81 HB2 -0.09 0.15 0.04 -0.04 3.26 3.32 1z42B1 HIS 81 HB3 -0.17 0.10 0.13 -0.04 3.20 3.22 1z42B1 HIS 81 HD2 -0.40 -0.06 -0.20 -0.04 6.97 6.26 1z42B1 HIS 81 HE1 -3.12 -0.03 -0.12 -0.04 7.75 4.44 1z42B1 ILE 82 H 0.01 0.28 -0.31 -0.55 8.25 7.69 1z42B1 ILE 82 HA 0.18 0.10 0.36 -0.75 4.18 4.07 1z42B1 ILE 82 HB 0.01 0.08 0.14 -0.04 1.89 2.08 1z42B1 ILE 82 HG12 0.07 0.08 0.06 -0.04 1.49 1.65 1z42B1 ILE 82 HG13 0.04 -0.09 0.13 -0.04 1.21 1.24 1z42B1 ILE 82 HG23 0.03 0.02 -0.15 -0.04 0.93 0.79 1z42B1 ILE 82 HD13 0.01 0.01 0.07 -0.04 0.88 0.93 1z42B1 GLU 83 H -0.03 0.19 -0.18 -0.55 8.60 8.04 1z42B1 GLU 83 HA -0.01 0.10 0.36 -0.75 4.29 3.99 1z42B1 GLU 83 HB2 -0.03 0.02 0.09 -0.04 2.09 2.13 1z42B1 GLU 83 HB3 -0.05 0.02 0.08 -0.04 1.99 2.00 1z42B1 GLU 83 HG2 -0.04 0.00 -0.27 -0.04 2.34 1.99 1z42B1 GLU 83 HG3 -0.02 0.02 0.02 -0.04 2.34 2.31 1z42B1 GLY 84 H -0.10 0.18 -0.20 -0.55 8.43 7.76 1z42B1 GLY 84 HA2 -0.08 0.06 0.45 -0.51 4.01 3.93 1z42B1 GLY 84 HA3 -0.19 -0.00 0.33 -0.51 4.01 3.64 1z42B1 PHE 85 H -0.05 0.44 -0.05 -0.55 8.34 8.12 1z42B1 PHE 85 HA -0.06 -0.03 0.47 -0.75 4.62 4.25 1z42B1 PHE 85 HB2 0.02 0.11 0.16 -0.04 3.15 3.41 1z42B1 PHE 85 HB3 0.05 0.04 -0.00 -0.04 3.06 3.11 1z42B1 PHE 85 HD2 0.05 -0.02 -0.03 -0.04 7.28 7.24 1z42B1 PHE 85 HE2 -0.12 0.05 0.04 -0.04 7.38 7.30 1z42B1 PHE 85 HZ -0.18 -0.04 -0.06 -0.04 7.32 7.00 1z42B1 ALA 86 H 0.05 0.49 -0.19 -0.55 8.40 8.20 1z42B1 ALA 86 HA -0.07 0.43 0.54 -0.75 4.34 4.49 1z42B1 ALA 86 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 1z42B1 LYS 87 H -0.02 0.33 -0.20 -0.55 8.42 7.97 1z42B1 LYS 87 HA -0.03 0.04 0.51 -0.75 4.32 4.09 1z42B1 LYS 87 HB2 -0.02 0.12 0.17 -0.04 1.87 2.10 1z42B1 LYS 87 HB3 -0.01 -0.06 0.01 -0.04 1.79 1.69 1z42B1 LYS 87 HG2 -0.02 -0.03 0.04 -0.04 1.46 1.41 1z42B1 LYS 87 HG3 -0.02 0.16 0.09 -0.04 1.46 1.65 1z42B1 LYS 87 HD2 -0.02 -0.03 0.00 -0.04 1.69 1.60 1z42B1 LYS 87 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.60 1z42B1 LYS 87 HE2 -0.01 -0.05 -0.02 -0.04 2.99 2.87 1z42B1 LYS 87 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.92 1z42B1 LEU 88 H -0.02 0.41 -0.12 -0.55 8.37 8.10 1z42B1 LEU 88 HA 0.00 -0.01 0.39 -0.75 4.35 3.97 1z42B1 LEU 88 HB2 0.05 -0.04 0.10 -0.04 1.64 1.70 1z42B1 LEU 88 HB3 0.05 0.14 0.20 -0.04 1.64 1.98 1z42B1 LEU 88 HG -0.05 0.05 -0.27 -0.04 1.64 1.33 1z42B1 LEU 88 HD13 0.10 -0.02 -0.02 -0.04 0.93 0.94 1z42B1 LEU 88 HD23 0.08 -0.02 -0.02 -0.04 0.89 0.90 1z42B1 THR 89 H -0.20 0.73 -0.01 -0.55 8.28 8.26 1z42B1 THR 89 HA -0.22 -0.03 0.36 -0.75 4.39 3.74 1z42B1 THR 89 HB -0.31 0.07 -0.06 -0.04 4.32 3.98 1z42B1 THR 89 HG23 -1.06 -0.00 -0.18 -0.04 1.22 -0.06 1z42B1 GLU 90 H -0.09 0.44 -0.25 -0.55 8.60 8.15 1z42B1 GLU 90 HA -0.06 0.05 0.40 -0.75 4.29 3.93 1z42B1 GLU 90 HB2 -0.05 0.07 0.16 -0.04 2.09 2.24 1z42B1 GLU 90 HB3 -0.04 0.07 0.22 -0.04 1.99 2.19 1z42B1 GLU 90 HG2 -0.03 -0.02 -0.27 -0.04 2.34 1.97 1z42B1 GLU 90 HG3 -0.03 -0.02 0.03 -0.04 2.34 2.27 1z42B1 GLN 91 H -0.04 0.57 -0.11 -0.55 8.47 8.35 1z42B1 GLN 91 HA -0.03 0.01 0.47 -0.75 4.36 4.07 1z42B1 GLN 91 HB2 -0.01 0.10 0.14 -0.04 2.15 2.34 1z42B1 GLN 91 HB3 -0.00 -0.08 0.01 -0.04 2.02 1.91 1z42B1 GLN 91 HG2 -0.01 -0.06 0.03 -0.04 2.40 2.32 1z42B1 GLN 91 HG3 -0.02 0.03 0.06 -0.04 2.39 2.42 1z42B1 GLN 91 HE21 -0.00 -0.08 -0.04 -0.04 6.97 6.81 1z42B1 GLN 91 HE22 -0.01 0.01 0.02 -0.04 7.69 7.66 1z42B1 VAL 92 H -0.04 0.62 -0.13 -0.55 8.24 8.14 1z42B1 VAL 92 HA -0.00 -0.02 0.50 -0.75 4.13 3.86 1z42B1 VAL 92 HB -0.05 0.10 0.08 -0.04 2.12 2.21 1z42B1 VAL 92 HG13 -0.00 0.01 -0.26 -0.04 0.97 0.67 1z42B1 VAL 92 HG23 0.02 -0.01 -0.10 -0.04 0.95 0.82 1z42B1 LYS 93 H -0.05 0.65 -0.05 -0.55 8.42 8.41 1z42B1 LYS 93 HA -0.03 0.38 0.54 -0.75 4.32 4.46 1z42B1 LYS 93 HB2 -0.05 0.08 0.17 -0.04 1.87 2.03 1z42B1 LYS 93 HB3 -0.03 -0.08 0.08 -0.04 1.79 1.72 1z42B1 LYS 93 HG2 -0.03 0.12 0.16 -0.04 1.46 1.67 1z42B1 LYS 93 HG3 -0.07 0.04 0.13 -0.04 1.46 1.53 1z42B1 LYS 93 HD2 -0.02 -0.04 0.05 -0.04 1.69 1.63 1z42B1 LYS 93 HD3 -0.03 -0.06 0.08 -0.04 1.68 1.63 1z42B1 LYS 93 HE2 -0.10 -0.03 -0.11 -0.04 2.99 2.71 1z42B1 LYS 93 HE3 -0.05 -0.06 -0.04 -0.04 2.99 2.80 1z42B1 GLU 94 H -0.04 0.31 -0.41 -0.55 8.60 7.92 1z42B1 GLU 94 HA -0.04 0.01 0.41 -0.75 4.29 3.92 1z42B1 GLU 94 HB2 -0.03 0.12 0.21 -0.04 2.09 2.35 1z42B1 GLU 94 HB3 -0.04 -0.06 -0.02 -0.04 1.99 1.83 1z42B1 GLU 94 HG2 -0.03 -0.08 0.08 -0.04 2.34 2.27 1z42B1 GLU 94 HG3 -0.03 0.03 0.06 -0.04 2.34 2.35 1z42B1 GLN 95 H -0.04 0.37 -0.49 -0.55 8.47 7.77 1z42B1 GLN 95 HA -0.08 0.02 0.63 -0.75 4.36 4.18 1z42B1 GLN 95 HB2 -0.03 0.08 -0.02 -0.04 2.15 2.13 1z42B1 GLN 95 HB3 -0.08 0.02 -0.11 -0.04 2.02 1.81 1z42B1 GLN 95 HG2 -0.03 0.23 0.11 -0.04 2.40 2.67 1z42B1 GLN 95 HG3 -0.04 -0.10 -0.07 -0.04 2.39 2.14 1z42B1 GLN 95 HE21 -0.05 -0.10 -0.07 -0.04 6.97 6.71 1z42B1 GLN 95 HE22 -0.03 0.32 0.03 -0.04 7.69 7.97 1z42B1 GLY 96 H -0.03 0.37 -0.25 -0.55 8.43 7.97 1z42B1 GLY 96 HA2 -0.02 0.01 0.30 -0.51 4.01 3.79 1z42B1 GLY 96 HA3 -0.03 0.13 0.87 -0.51 4.01 4.46 1z42B1 SER 97 H -0.01 0.10 0.02 -0.55 8.46 8.02 1z42B1 SER 97 HA 0.01 0.21 0.77 -0.75 4.49 4.73 1z42B1 SER 97 HB2 0.01 -0.10 -0.04 -0.04 3.95 3.77 1z42B1 SER 97 HB3 0.02 0.03 -0.05 -0.04 3.93 3.89 1z42B1 LYS 98 H 0.01 0.57 0.37 -0.55 8.42 8.83 1z42B1 LYS 98 HA -0.00 0.14 0.78 -0.75 4.32 4.49 1z42B1 LYS 98 HB2 0.02 0.01 0.14 -0.04 1.87 2.00 1z42B1 LYS 98 HB3 0.02 -0.09 0.06 -0.04 1.79 1.74 1z42B1 LYS 98 HG2 0.02 0.06 0.04 -0.04 1.46 1.54 1z42B1 LYS 98 HG3 0.02 0.05 -0.07 -0.04 1.46 1.42 1z42B1 LYS 98 HD2 0.02 -0.08 0.03 -0.04 1.69 1.62 1z42B1 LYS 98 HD3 0.00 0.03 -0.02 -0.04 1.68 1.65 1z42B1 LYS 98 HE2 0.01 0.15 -0.00 -0.04 2.99 3.11 1z42B1 LYS 98 HE3 0.01 -0.09 0.00 -0.04 2.99 2.87 1z42B1 ILE 99 H 0.01 0.20 0.24 -0.55 8.25 8.14 1z42B1 ILE 99 HA 0.01 0.23 1.08 -0.75 4.18 4.74 1z42B1 ILE 99 HB -0.04 0.04 -0.21 -0.04 1.89 1.65 1z42B1 ILE 99 HG12 0.21 0.02 -0.07 -0.04 1.49 1.60 1z42B1 ILE 99 HG13 0.00 0.15 0.14 -0.04 1.21 1.46 1z42B1 ILE 99 HG23 -0.14 -0.03 0.03 -0.04 0.93 0.75 1z42B1 ILE 99 HD13 -0.12 -0.03 -0.13 -0.04 0.88 0.56 1z42B1 GLY 100 H 0.02 0.80 0.42 -0.55 8.43 9.13 1z42B1 GLY 100 HA2 -0.01 0.25 1.00 -0.51 4.01 4.74 1z42B1 GLY 100 HA3 -0.11 -0.03 0.21 -0.51 4.01 3.57 1z42B1 ILE 101 H -0.46 0.47 0.28 -0.55 8.25 7.98 1z42B1 ILE 101 HA -0.40 0.13 0.91 -0.75 4.18 4.06 1z42B1 ILE 101 HB -2.21 0.02 -0.10 -0.04 1.89 -0.44 1z42B1 ILE 101 HG12 -0.50 0.02 -0.32 -0.04 1.49 0.66 1z42B1 ILE 101 HG13 -0.52 0.04 0.01 -0.04 1.21 0.70 1z42B1 ILE 101 HG23 -0.99 0.01 -0.02 -0.04 0.93 -0.11 1z42B1 ILE 101 HD13 -1.03 -0.01 -0.11 -0.04 0.88 -0.32 1z42B1 GLN 102 H -0.19 0.50 0.04 -0.55 8.47 8.27 1z42B1 GLN 102 HA -0.09 0.24 0.88 -0.75 4.36 4.63 1z42B1 GLN 102 HB2 -0.03 0.03 -0.14 -0.04 2.15 1.97 1z42B1 GLN 102 HB3 -0.02 -0.02 -0.11 -0.04 2.02 1.83 1z42B1 GLN 102 HG2 0.06 -0.01 -0.37 -0.04 2.40 2.05 1z42B1 GLN 102 HG3 -0.05 -0.00 -0.26 -0.04 2.39 2.03 1z42B1 GLN 102 HE21 -0.47 0.01 -0.15 -0.04 6.97 6.33 1z42B1 GLN 102 HE22 -0.29 -0.01 -0.19 -0.04 7.69 7.16 1z42B1 LEU 103 H -0.06 0.67 0.31 -0.55 8.37 8.74 1z42B1 LEU 103 HA -0.10 0.18 0.63 -0.75 4.35 4.30 1z42B1 LEU 103 HB2 0.14 -0.05 0.17 -0.04 1.64 1.86 1z42B1 LEU 103 HB3 -0.02 -0.02 0.04 -0.04 1.64 1.60 1z42B1 LEU 103 HG -0.20 0.06 -0.01 -0.04 1.64 1.45 1z42B1 LEU 103 HD13 -0.09 0.01 -0.05 -0.04 0.93 0.76 1z42B1 LEU 103 HD23 -0.26 0.00 -0.17 -0.04 0.89 0.43 1z42B1 ALA 104 H -0.05 0.64 0.27 -0.55 8.40 8.72 1z42B1 ALA 104 HA 0.25 0.18 0.92 -0.75 4.34 4.93 1z42B1 ALA 104 HB3 0.07 -0.01 -0.23 -0.04 1.41 1.21 1z42B1 HIS 105 H 0.12 0.28 0.08 -0.55 8.41 8.34 1z42B1 HIS 105 HA -0.04 0.17 0.69 -0.75 4.63 4.69 1z42B1 HIS 105 HB2 -0.01 0.09 -0.11 -0.04 3.26 3.19 1z42B1 HIS 105 HB3 0.25 -0.06 0.13 -0.04 3.20 3.48 1z42B1 HIS 105 HD2 -0.04 0.03 -0.03 -0.04 6.97 6.88 1z42B1 HIS 105 HE1 0.14 0.11 0.02 -0.04 7.75 7.98 1z42B1 ALA 106 H -0.20 0.92 0.19 -0.55 8.40 8.77 1z42B1 ALA 106 HA -0.23 0.02 0.40 -0.75 4.34 3.78 1z42B1 ALA 106 HB3 -0.15 0.04 -0.28 -0.04 1.41 0.98 1z42B1 GLY 107 H 0.67 0.01 -0.25 -0.55 8.43 8.31 1z42B1 GLY 107 HA2 0.32 0.09 0.38 -0.51 4.01 4.29 1z42B1 GLY 107 HA3 0.23 -0.03 0.48 -0.51 4.01 4.18 1z42B1 ARG 108 H 0.10 0.12 0.28 -0.55 8.46 8.41 1z42B1 ARG 108 HA 0.04 0.04 0.40 -0.75 4.34 4.07 1z42B1 ARG 108 HB2 0.04 -0.01 0.19 -0.04 1.90 2.08 1z42B1 ARG 108 HB3 0.02 -0.03 0.12 -0.04 1.80 1.87 1z42B1 ARG 108 HG2 0.05 -0.00 0.13 -0.04 1.67 1.81 1z42B1 ARG 108 HG3 0.08 -0.02 -0.15 -0.04 1.67 1.54 1z42B1 ARG 108 HD2 0.04 0.10 0.06 -0.04 3.22 3.37 1z42B1 ARG 108 HD3 -0.01 -0.04 0.10 -0.04 3.22 3.22 1z42B1 LYS 109 H 0.12 0.45 -0.38 -0.55 8.42 8.06 1z42B1 LYS 109 HA -0.06 0.12 0.81 -0.75 4.32 4.44 1z42B1 LYS 109 HB2 0.30 0.07 0.07 -0.04 1.87 2.27 1z42B1 LYS 109 HB3 -0.02 -0.08 0.14 -0.04 1.79 1.79 1z42B1 LYS 109 HG2 -0.57 -0.08 -0.03 -0.04 1.46 0.74 1z42B1 LYS 109 HG3 -0.09 0.04 -0.02 -0.04 1.46 1.35 1z42B1 LYS 109 HD2 -0.37 0.11 0.07 -0.04 1.69 1.46 1z42B1 LYS 109 HD3 -0.45 -0.00 -0.10 -0.04 1.68 1.08 1z42B1 LYS 109 HE2 -0.33 -0.09 0.02 -0.04 2.99 2.55 1z42B1 LYS 109 HE3 -1.40 -0.10 -0.01 -0.04 2.99 1.43 1z42B1 ALA 110 H 0.05 0.34 -0.39 -0.55 8.40 7.86 1z42B1 ALA 110 HA -0.01 0.03 0.56 -0.75 4.34 4.17 1z42B1 ALA 110 HB3 -0.01 -0.05 0.03 -0.04 1.41 1.34 1z42B1 GLU 111 H 0.00 0.75 0.28 -0.55 8.60 9.08 1z42B1 GLU 111 HA 0.00 0.12 0.74 -0.75 4.29 4.40 1z42B1 GLU 111 HB2 0.02 0.08 0.37 -0.04 2.09 2.52 1z42B1 GLU 111 HB3 0.00 -0.12 0.21 -0.04 1.99 2.04 1z42B1 GLU 111 HG2 0.01 -0.03 -0.02 -0.04 2.34 2.26 1z42B1 GLU 111 HG3 0.01 0.21 0.02 -0.04 2.34 2.54 1z42B1 LEU 112 H -0.01 0.39 -0.33 -0.55 8.37 7.87 1z42B1 LEU 112 HA -0.01 0.09 0.87 -0.75 4.35 4.54 1z42B1 LEU 112 HB2 -0.03 0.11 -0.17 -0.04 1.64 1.50 1z42B1 LEU 112 HB3 -0.03 -0.05 0.02 -0.04 1.64 1.54 1z42B1 LEU 112 HG -0.03 -0.02 -0.55 -0.04 1.64 1.00 1z42B1 LEU 112 HD13 -0.09 0.00 -0.10 -0.04 0.93 0.70 1z42B1 LEU 112 HD23 -0.01 0.01 -0.34 -0.04 0.89 0.50 1z42B1 GLU 113 H -0.02 0.06 0.12 -0.55 8.60 8.22 1z42B1 GLU 113 HA -0.02 0.10 0.59 -0.75 4.29 4.21 1z42B1 GLU 113 HB2 -0.01 -0.01 0.07 -0.04 2.09 2.09 1z42B1 GLU 113 HB3 -0.01 -0.04 0.06 -0.04 1.99 1.96 1z42B1 GLU 113 HG2 -0.01 0.04 -0.01 -0.04 2.34 2.31 1z42B1 GLU 113 HG3 -0.01 -0.02 0.05 -0.04 2.34 2.32 1z42B1 GLY 114 H -0.03 0.04 0.12 -0.55 8.43 8.01 1z42B1 GLY 114 HA2 -0.04 -0.06 0.34 -0.51 4.01 3.74 1z42B1 GLY 114 HA3 -0.03 0.15 0.64 -0.51 4.01 4.26 1z42B1 ASP 115 H -0.08 0.02 0.11 -0.55 8.40 7.90 1z42B1 ASP 115 HA -0.18 0.05 0.38 -0.75 4.63 4.12 1z42B1 ASP 115 HB2 -0.26 -0.04 0.05 -0.04 2.71 2.42 1z42B1 ASP 115 HB3 -0.50 0.08 0.02 -0.04 2.70 2.26 1z42B1 ILE 116 H -0.27 0.15 0.23 -0.55 8.25 7.80 1z42B1 ILE 116 HA -0.12 0.19 0.80 -0.75 4.18 4.29 1z42B1 ILE 116 HB -0.00 0.13 0.08 -0.04 1.89 2.06 1z42B1 ILE 116 HG12 -0.10 -0.08 0.00 -0.04 1.49 1.27 1z42B1 ILE 116 HG13 -0.09 -0.14 -0.19 -0.04 1.21 0.75 1z42B1 ILE 116 HG23 -0.04 0.09 -0.10 -0.04 0.93 0.84 1z42B1 ILE 116 HD13 -0.01 0.06 -0.04 -0.04 0.88 0.84 1z42B1 PHE 117 H 0.25 0.20 0.08 -0.55 8.34 8.32 1z42B1 PHE 117 HA 0.00 0.29 1.13 -0.75 4.62 5.29 1z42B1 PHE 117 HB2 0.06 -0.07 -0.04 -0.04 3.15 3.05 1z42B1 PHE 117 HB3 -0.01 0.06 0.01 -0.04 3.06 3.08 1z42B1 PHE 117 HD2 0.03 0.06 -0.13 -0.04 7.28 7.20 1z42B1 PHE 117 HE2 -0.01 0.02 -0.13 -0.04 7.38 7.21 1z42B1 PHE 117 HZ -0.01 -0.04 -0.11 -0.04 7.32 7.12 1z42B1 ALA 118 H 0.11 0.60 0.23 -0.55 8.40 8.80 1z42B1 ALA 118 HA 0.03 0.02 0.50 -0.75 4.34 4.13 1z42B1 ALA 118 HB3 -0.04 0.06 -0.03 -0.04 1.41 1.36 1z42B1 PRO 119 HA -0.60 0.03 0.52 -0.51 4.44 3.88 1z42B1 PRO 119 HB2 -0.72 -0.05 0.02 -0.04 2.28 1.50 1z42B1 PRO 119 HB3 -2.82 0.01 0.07 -0.04 2.02 -0.76 1z42B1 PRO 119 HG2 -0.36 0.23 0.02 -0.04 2.03 1.88 1z42B1 PRO 119 HG3 -0.52 0.14 -0.52 -0.04 2.03 1.09 1z42B1 PRO 119 HD2 -0.19 0.14 0.22 -0.04 3.68 3.80 1z42B1 PRO 119 HD3 -0.41 0.11 0.09 -0.04 3.65 3.39 1z42B1 SER 120 H -0.22 0.31 -0.08 -0.55 8.46 7.92 1z42B1 SER 120 HA -0.10 0.08 0.72 -0.75 4.49 4.43 1z42B1 SER 120 HB2 -0.22 0.34 0.01 -0.04 3.95 4.03 1z42B1 SER 120 HB3 -0.13 -0.00 -0.06 -0.04 3.93 3.70 1z42B1 ALA 121 H -0.06 0.09 0.01 -0.55 8.40 7.90 1z42B1 ALA 121 HA -0.06 0.29 0.34 -0.75 4.34 4.17 1z42B1 ALA 121 HB3 -0.03 -0.04 0.15 -0.04 1.41 1.44 1z42B1 ILE 122 H -0.08 0.68 0.03 -0.55 8.25 8.33 1z42B1 ILE 122 HA -0.06 0.07 0.86 -0.75 4.18 4.29 1z42B1 ILE 122 HB -0.14 0.05 0.06 -0.04 1.89 1.82 1z42B1 ILE 122 HG12 -0.14 0.02 -0.20 -0.04 1.49 1.13 1z42B1 ILE 122 HG13 -0.18 -0.23 -0.60 -0.04 1.21 0.16 1z42B1 ILE 122 HG23 -0.10 0.06 -0.08 -0.04 0.93 0.78 1z42B1 ILE 122 HD13 -0.61 0.04 -0.15 -0.04 0.88 0.12 1z42B1 ALA 123 H -0.03 0.06 0.08 -0.55 8.40 7.96 1z42B1 ALA 123 HA 0.02 0.17 0.53 -0.75 4.34 4.31 1z42B1 ALA 123 HB3 0.01 -0.03 -0.07 -0.04 1.41 1.28 1z42B1 PHE 124 H 0.16 0.21 0.16 -0.55 8.34 8.32 1z42B1 PHE 124 HA -0.07 0.14 0.46 -0.75 4.62 4.39 1z42B1 PHE 124 HB2 -0.04 0.10 0.07 -0.04 3.15 3.24 1z42B1 PHE 124 HB3 -0.03 -0.08 0.13 -0.04 3.06 3.04 1z42B1 PHE 124 HD2 -0.07 0.08 -0.03 -0.04 7.28 7.22 1z42B1 PHE 124 HE2 -0.12 -0.01 -0.33 -0.04 7.38 6.88 1z42B1 PHE 124 HZ -0.36 -0.08 -0.17 -0.04 7.32 6.66 1z42B1 ASP 125 H 0.07 0.18 -0.02 -0.55 8.40 8.08 1z42B1 ASP 125 HA -0.16 0.19 0.38 -0.75 4.63 4.28 1z42B1 ASP 125 HB2 -0.00 -0.12 0.20 -0.04 2.71 2.74 1z42B1 ASP 125 HB3 -0.65 0.17 -0.10 -0.04 2.70 2.08 1z42B1 GLU 126 H 0.00 0.15 0.13 -0.55 8.60 8.34 1z42B1 GLU 126 HA 0.00 0.15 0.43 -0.75 4.29 4.12 1z42B1 GLU 126 HB2 0.01 -0.02 0.09 -0.04 2.09 2.13 1z42B1 GLU 126 HB3 0.00 0.04 0.07 -0.04 1.99 2.05 1z42B1 GLU 126 HG2 -0.01 0.01 0.04 -0.04 2.34 2.35 1z42B1 GLU 126 HG3 -0.01 0.04 0.03 -0.04 2.34 2.36 1z42B1 GLN 127 H 0.07 0.02 -0.23 -0.55 8.47 7.79 1z42B1 GLN 127 HA 0.04 0.20 0.71 -0.75 4.36 4.55 1z42B1 GLN 127 HB2 0.10 -0.03 0.03 -0.04 2.15 2.20 1z42B1 GLN 127 HB3 0.06 0.04 0.15 -0.04 2.02 2.23 1z42B1 GLN 127 HG2 0.03 -0.08 -0.11 -0.04 2.40 2.20 1z42B1 GLN 127 HG3 0.04 0.00 -0.01 -0.04 2.39 2.38 1z42B1 GLN 127 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.92 1z42B1 GLN 127 HE22 0.01 -0.03 -0.03 -0.04 7.69 7.59 1z42B1 SER 128 H 0.07 0.36 -0.47 -0.55 8.46 7.86 1z42B1 SER 128 HA 0.07 0.20 0.98 -0.75 4.49 4.98 1z42B1 SER 128 HB2 0.14 -0.18 0.10 -0.04 3.95 3.97 1z42B1 SER 128 HB3 0.12 0.22 0.12 -0.04 3.93 4.34 1z42B1 ALA 129 H 0.02 0.16 0.13 -0.55 8.40 8.18 1z42B1 ALA 129 HA -0.00 0.02 0.46 -0.75 4.34 4.07 1z42B1 ALA 129 HB3 -0.02 0.02 0.05 -0.04 1.41 1.42 1z42B1 THR 130 H -0.02 0.06 0.14 -0.55 8.28 7.91 1z42B1 THR 130 HA -0.02 0.09 0.46 -0.75 4.39 4.17 1z42B1 THR 130 HB -0.03 -0.07 0.11 -0.04 4.32 4.28 1z42B1 THR 130 HG23 -0.03 0.04 -0.18 -0.04 1.22 1.00 1z42B1 PRO 131 HA -0.11 0.10 0.49 -0.51 4.44 4.41 1z42B1 PRO 131 HB2 -0.04 -0.03 -0.37 -0.04 2.28 1.80 1z42B1 PRO 131 HB3 -0.03 0.04 -0.16 -0.04 2.02 1.83 1z42B1 PRO 131 HG2 -0.05 -0.05 -0.06 -0.04 2.03 1.83 1z42B1 PRO 131 HG3 -0.03 0.16 0.01 -0.04 2.03 2.13 1z42B1 PRO 131 HD2 -0.03 -0.09 -0.32 -0.04 3.68 3.20 1z42B1 PRO 131 HD3 -0.01 0.25 0.08 -0.04 3.65 3.93 1z42B1 VAL 132 H -0.26 0.79 0.35 -0.55 8.24 8.57 1z42B1 VAL 132 HA -0.07 0.05 0.62 -0.75 4.13 3.97 1z42B1 VAL 132 HB -0.46 0.02 0.08 -0.04 2.12 1.72 1z42B1 VAL 132 HG13 0.07 0.01 -0.12 -0.04 0.97 0.88 1z42B1 VAL 132 HG23 -0.21 -0.01 0.03 -0.04 0.95 0.72 1z42B1 GLU 133 H -0.01 0.10 0.04 -0.55 8.60 8.18 1z42B1 GLU 133 HA -0.02 0.25 0.03 -0.75 4.29 3.80 1z42B1 GLU 133 HB2 -0.03 -0.11 0.02 -0.04 2.09 1.93 1z42B1 GLU 133 HB3 0.00 -0.04 0.09 -0.04 1.99 2.00 1z42B1 GLU 133 HG2 -0.00 -0.03 -0.02 -0.04 2.34 2.24 1z42B1 GLU 133 HG3 -0.05 0.42 0.03 -0.04 2.34 2.70 1z42B1 SER 135 HA 0.03 0.03 0.07 -0.75 4.49 3.87 1z42B1 SER 135 HB2 0.02 -0.04 0.13 -0.04 3.95 4.02 1z42B1 SER 135 HB3 0.03 0.15 0.21 -0.04 3.93 4.27 1z42B1 ALA 136 H 0.05 0.16 0.12 -0.55 8.40 8.19 1z42B1 ALA 136 HA 0.09 0.10 0.42 -0.75 4.34 4.20 1z42B1 ALA 136 HB3 0.12 0.02 0.11 -0.04 1.41 1.62 1z42B1 GLU 137 H 0.02 0.09 -0.20 -0.55 8.60 7.97 1z42B1 GLU 137 HA 0.02 0.11 0.46 -0.75 4.29 4.12 1z42B1 GLU 137 HB2 0.01 0.01 0.07 -0.04 2.09 2.14 1z42B1 GLU 137 HB3 -0.00 0.02 0.01 -0.04 1.99 1.99 1z42B1 GLU 137 HG2 0.00 0.03 -0.03 -0.04 2.34 2.31 1z42B1 GLU 137 HG3 -0.01 0.01 -0.13 -0.04 2.34 2.16 1z42B1 LYS 138 H -0.03 0.18 -0.25 -0.55 8.42 7.76 1z42B1 LYS 138 HA -0.10 0.02 0.40 -0.75 4.32 3.88 1z42B1 LYS 138 HB2 -0.10 -0.05 0.04 -0.04 1.87 1.72 1z42B1 LYS 138 HB3 -0.09 0.37 0.10 -0.04 1.79 2.12 1z42B1 LYS 138 HG2 -0.38 0.06 -0.14 -0.04 1.46 0.97 1z42B1 LYS 138 HG3 -0.28 -0.03 -0.23 -0.04 1.46 0.87 1z42B1 LYS 138 HD2 -0.25 -0.07 0.04 -0.04 1.69 1.37 1z42B1 LYS 138 HD3 -0.30 -0.00 -0.04 -0.04 1.68 1.31 1z42B1 LYS 138 HE2 -1.79 0.05 -0.10 -0.04 2.99 1.10 1z42B1 LYS 138 HE3 -0.64 -0.03 -0.09 -0.04 2.99 2.19 1z42B1 VAL 139 H -0.11 0.48 -0.23 -0.55 8.24 7.82 1z42B1 VAL 139 HA -0.32 0.03 0.38 -0.75 4.13 3.48 1z42B1 VAL 139 HB -0.35 0.15 0.15 -0.04 2.12 2.03 1z42B1 VAL 139 HG13 -1.30 -0.02 -0.09 -0.04 0.97 -0.48 1z42B1 VAL 139 HG23 -0.23 0.07 -0.00 -0.04 0.95 0.74 1z42B1 LYS 140 H -0.04 0.41 -0.18 -0.55 8.42 8.06 1z42B1 LYS 140 HA 0.05 0.04 0.44 -0.75 4.32 4.09 1z42B1 LYS 140 HB2 0.02 0.09 0.16 -0.04 1.87 2.10 1z42B1 LYS 140 HB3 0.04 -0.02 0.05 -0.04 1.79 1.83 1z42B1 LYS 140 HG2 0.15 -0.02 0.02 -0.04 1.46 1.56 1z42B1 LYS 140 HG3 0.10 0.31 0.14 -0.04 1.46 1.97 1z42B1 LYS 140 HD2 0.06 -0.06 -0.04 -0.04 1.69 1.61 1z42B1 LYS 140 HD3 0.06 0.01 -0.01 -0.04 1.68 1.70 1z42B1 LYS 140 HE2 0.15 -0.06 -0.11 -0.04 2.99 2.92 1z42B1 LYS 140 HE3 0.07 -0.02 -0.05 -0.04 2.99 2.95 1z42B1 GLU 141 H -0.03 0.48 -0.21 -0.55 8.60 8.30 1z42B1 GLU 141 HA 0.00 0.03 0.44 -0.75 4.29 4.01 1z42B1 GLU 141 HB2 -0.06 0.10 0.11 -0.04 2.09 2.20 1z42B1 GLU 141 HB3 -0.03 -0.04 0.04 -0.04 1.99 1.92 1z42B1 GLU 141 HG2 -0.02 -0.05 0.01 -0.04 2.34 2.24 1z42B1 GLU 141 HG3 -0.03 0.47 0.07 -0.04 2.34 2.80 1z42B1 THR 142 H -0.01 0.50 -0.25 -0.55 8.28 7.96 1z42B1 THR 142 HA 0.05 0.01 0.37 -0.75 4.39 4.06 1z42B1 THR 142 HB 0.17 0.15 0.09 -0.04 4.32 4.69 1z42B1 THR 142 HG23 0.23 -0.03 -0.08 -0.04 1.22 1.30 1z42B1 VAL 143 H 0.12 0.46 -0.19 -0.55 8.24 8.08 1z42B1 VAL 143 HA 0.01 0.01 0.38 -0.75 4.13 3.78 1z42B1 VAL 143 HB 0.05 0.14 0.14 -0.04 2.12 2.40 1z42B1 VAL 143 HG13 -0.04 -0.02 -0.24 -0.04 0.97 0.63 1z42B1 VAL 143 HG23 0.05 0.08 0.02 -0.04 0.95 1.06 1z42B1 GLN 144 H 0.05 0.47 -0.23 -0.55 8.47 8.22 1z42B1 GLN 144 HA 0.04 0.03 0.41 -0.75 4.36 4.09 1z42B1 GLN 144 HB2 0.02 0.15 0.16 -0.04 2.15 2.45 1z42B1 GLN 144 HB3 0.02 -0.06 0.06 -0.04 2.02 2.00 1z42B1 GLN 144 HG2 0.03 0.20 0.10 -0.04 2.40 2.68 1z42B1 GLN 144 HG3 0.02 -0.06 0.02 -0.04 2.39 2.33 1z42B1 GLN 144 HE21 0.02 0.03 -0.04 -0.04 6.97 6.94 1z42B1 GLN 144 HE22 0.02 0.01 -0.05 -0.04 7.69 7.63 1z42B1 GLU 145 H 0.06 0.39 -0.31 -0.55 8.60 8.19 1z42B1 GLU 145 HA 0.01 0.02 0.54 -0.75 4.29 4.11 1z42B1 GLU 145 HB2 -0.02 0.07 0.14 -0.04 2.09 2.24 1z42B1 GLU 145 HB3 -0.05 0.13 0.08 -0.04 1.99 2.11 1z42B1 GLU 145 HG2 0.01 -0.04 0.06 -0.04 2.34 2.34 1z42B1 GLU 145 HG3 0.01 0.31 0.05 -0.04 2.34 2.66 1z42B1 PHE 146 H 0.20 0.50 -0.16 -0.55 8.34 8.32 1z42B1 PHE 146 HA -0.04 -0.00 0.49 -0.75 4.62 4.32 1z42B1 PHE 146 HB2 -0.12 0.18 0.20 -0.04 3.15 3.37 1z42B1 PHE 146 HB3 -0.11 0.02 -0.02 -0.04 3.06 2.91 1z42B1 PHE 146 HD2 -0.10 0.14 -0.05 -0.04 7.28 7.23 1z42B1 PHE 146 HE2 -0.01 0.02 -0.18 -0.04 7.38 7.17 1z42B1 PHE 146 HZ 0.04 -0.10 -0.14 -0.04 7.32 7.09 1z42B1 LYS 147 H 0.10 0.41 -0.19 -0.55 8.42 8.19 1z42B1 LYS 147 HA 0.04 0.06 0.34 -0.75 4.32 4.01 1z42B1 LYS 147 HB2 0.04 0.00 0.02 -0.04 1.87 1.88 1z42B1 LYS 147 HB3 0.04 0.12 0.18 -0.04 1.79 2.09 1z42B1 LYS 147 HG2 0.03 -0.05 -0.23 -0.04 1.46 1.17 1z42B1 LYS 147 HG3 0.04 0.22 -0.14 -0.04 1.46 1.54 1z42B1 LYS 147 HD2 0.02 -0.05 -0.02 -0.04 1.69 1.60 1z42B1 LYS 147 HD3 0.03 -0.05 -0.02 -0.04 1.68 1.60 1z42B1 LYS 147 HE2 0.03 -0.02 -0.06 -0.04 2.99 2.89 1z42B1 LYS 147 HE3 0.03 0.17 0.02 -0.04 2.99 3.16 1z42B1 GLN 148 H 0.03 0.69 -0.03 -0.55 8.47 8.62 1z42B1 GLN 148 HA 0.02 0.01 0.42 -0.75 4.36 4.05 1z42B1 GLN 148 HB2 0.02 0.08 0.21 -0.04 2.15 2.42 1z42B1 GLN 148 HB3 0.02 -0.06 0.02 -0.04 2.02 1.96 1z42B1 GLN 148 HG2 0.02 -0.07 0.04 -0.04 2.40 2.36 1z42B1 GLN 148 HG3 0.02 0.04 0.08 -0.04 2.39 2.49 1z42B1 GLN 148 HE21 0.02 -0.06 -0.05 -0.04 6.97 6.84 1z42B1 GLN 148 HE22 0.02 -0.00 -0.01 -0.04 7.69 7.65 1z42B1 ALA 149 H -0.02 0.52 -0.29 -0.55 8.40 8.06 1z42B1 ALA 149 HA -0.04 0.10 0.48 -0.75 4.34 4.13 1z42B1 ALA 149 HB3 -0.11 0.01 0.12 -0.04 1.41 1.39 1z42B1 ALA 150 H -0.05 0.57 -0.19 -0.55 8.40 8.18 1z42B1 ALA 150 HA -0.25 -0.03 0.40 -0.75 4.34 3.69 1z42B1 ALA 150 HB3 -0.08 0.05 0.10 -0.04 1.41 1.45 1z42B1 ALA 151 H -0.01 0.47 -0.23 -0.55 8.40 8.09 1z42B1 ALA 151 HA 0.05 0.11 0.42 -0.75 4.34 4.17 1z42B1 ALA 151 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 1z42B1 ARG 152 H -0.03 0.46 -0.23 -0.55 8.46 8.11 1z42B1 ARG 152 HA 0.02 -0.03 0.45 -0.75 4.34 4.03 1z42B1 ARG 152 HB2 -0.03 0.21 0.15 -0.04 1.90 2.19 1z42B1 ARG 152 HB3 0.04 -0.14 0.00 -0.04 1.80 1.66 1z42B1 ARG 152 HG2 0.01 -0.11 -0.03 -0.04 1.67 1.51 1z42B1 ARG 152 HG3 0.00 0.39 0.06 -0.04 1.67 2.08 1z42B1 ARG 152 HD2 0.03 0.25 -0.21 -0.04 3.22 3.25 1z42B1 ARG 152 HD3 0.03 -0.09 -0.32 -0.04 3.22 2.80 1z42B1 ALA 153 H -0.14 0.59 -0.12 -0.55 8.40 8.18 1z42B1 ALA 153 HA -0.01 -0.05 0.35 -0.75 4.34 3.88 1z42B1 ALA 153 HB3 -0.46 0.04 0.06 -0.04 1.41 1.01 1z42B1 LYS 154 H -0.09 0.59 -0.16 -0.55 8.42 8.21 1z42B1 LYS 154 HA 0.13 0.09 0.40 -0.75 4.32 4.19 1z42B1 LYS 154 HB2 0.34 0.03 0.13 -0.04 1.87 2.33 1z42B1 LYS 154 HB3 0.14 0.09 0.19 -0.04 1.79 2.17 1z42B1 LYS 154 HG2 0.19 -0.04 -0.17 -0.04 1.46 1.40 1z42B1 LYS 154 HG3 0.50 -0.02 0.06 -0.04 1.46 1.96 1z42B1 LYS 154 HD2 0.37 0.09 0.16 -0.04 1.69 2.28 1z42B1 LYS 154 HD3 0.18 0.00 0.09 -0.04 1.68 1.90 1z42B1 LYS 154 HE2 0.08 -0.01 0.01 -0.04 2.99 3.03 1z42B1 LYS 154 HE3 0.09 -0.06 -0.01 -0.04 2.99 2.98 1z42B1 GLU 155 H 0.05 0.48 -0.15 -0.55 8.60 8.44 1z42B1 GLU 155 HA 0.05 0.01 0.42 -0.75 4.29 4.01 1z42B1 GLU 155 HB2 0.04 0.03 0.16 -0.04 2.09 2.27 1z42B1 GLU 155 HB3 0.03 0.08 0.20 -0.04 1.99 2.27 1z42B1 GLU 155 HG2 0.02 -0.10 0.01 -0.04 2.34 2.23 1z42B1 GLU 155 HG3 0.02 -0.01 -0.17 -0.04 2.34 2.15 1z42B1 ALA 156 H 0.05 0.57 -0.19 -0.55 8.40 8.28 1z42B1 ALA 156 HA 0.01 -0.01 0.42 -0.75 4.34 4.00 1z42B1 ALA 156 HB3 0.10 -0.05 0.01 -0.04 1.41 1.42 1z42B1 GLY 157 H 0.02 0.41 -0.58 -0.55 8.43 7.73 1z42B1 GLY 157 HA2 0.00 0.06 0.26 -0.51 4.01 3.83 1z42B1 GLY 157 HA3 -0.10 0.05 0.64 -0.51 4.01 4.09 1z42B1 PHE 158 H 0.05 0.37 -0.01 -0.55 8.34 8.19 1z42B1 PHE 158 HA -0.10 0.02 0.44 -0.75 4.62 4.23 1z42B1 PHE 158 HB2 -0.35 0.01 -0.08 -0.04 3.15 2.70 1z42B1 PHE 158 HB3 -0.27 0.05 -0.01 -0.04 3.06 2.79 1z42B1 PHE 158 HD2 -0.26 0.09 -0.21 -0.04 7.28 6.86 1z42B1 PHE 158 HE2 -0.52 -0.01 -0.11 -0.04 7.38 6.70 1z42B1 PHE 158 HZ -0.64 -0.08 -0.05 -0.04 7.32 6.51 1z42B1 ASP 159 H 0.11 0.51 0.40 -0.55 8.40 8.88 1z42B1 ASP 159 HA 0.25 0.14 0.73 -0.75 4.63 5.00 1z42B1 ASP 159 HB2 0.05 -0.02 0.16 -0.04 2.71 2.86 1z42B1 ASP 159 HB3 0.08 0.02 0.06 -0.04 2.70 2.82 1z42B1 VAL 160 H 0.04 0.28 0.27 -0.55 8.24 8.27 1z42B1 VAL 160 HA 0.18 0.35 0.87 -0.75 4.13 4.78 1z42B1 VAL 160 HB -0.25 -0.15 -0.17 -0.04 2.12 1.51 1z42B1 VAL 160 HG13 -0.96 -0.01 -0.33 -0.04 0.97 -0.36 1z42B1 VAL 160 HG23 -0.15 0.02 -0.32 -0.04 0.95 0.45 1z42B1 ILE 161 H -0.09 0.58 0.17 -0.55 8.25 8.36 1z42B1 ILE 161 HA -0.43 0.12 0.99 -0.75 4.18 4.10 1z42B1 ILE 161 HB -0.56 0.11 0.10 -0.04 1.89 1.49 1z42B1 ILE 161 HG12 -0.80 -0.03 -0.04 -0.04 1.49 0.59 1z42B1 ILE 161 HG13 -1.58 0.02 -0.38 -0.04 1.21 -0.76 1z42B1 ILE 161 HG23 -0.29 -0.02 -0.16 -0.04 0.93 0.41 1z42B1 ILE 161 HD13 -1.24 0.01 -0.04 -0.04 0.88 -0.43 1z42B1 GLU 162 H -0.19 0.67 0.31 -0.55 8.60 8.85 1z42B1 GLU 162 HA 0.06 0.35 1.01 -0.75 4.29 4.96 1z42B1 GLU 162 HB2 0.14 0.01 -0.23 -0.04 2.09 1.97 1z42B1 GLU 162 HB3 -0.00 -0.00 -0.11 -0.04 1.99 1.83 1z42B1 GLU 162 HG2 0.03 -0.05 -0.60 -0.04 2.34 1.68 1z42B1 GLU 162 HG3 0.12 -0.03 -0.40 -0.04 2.34 1.99 1z42B1 ILE 163 H 0.04 0.66 0.29 -0.55 8.25 8.69 1z42B1 ILE 163 HA 0.06 0.13 0.78 -0.75 4.18 4.40 1z42B1 ILE 163 HB -0.03 -0.02 0.19 -0.04 1.89 1.98 1z42B1 ILE 163 HG12 -0.01 0.14 -0.01 -0.04 1.49 1.57 1z42B1 ILE 163 HG13 -0.10 0.02 -0.07 -0.04 1.21 1.02 1z42B1 ILE 163 HG23 -0.21 -0.02 -0.18 -0.04 0.93 0.48 1z42B1 ILE 163 HD13 -0.02 0.00 -0.13 -0.04 0.88 0.70 1z42B1 HIS 164 H 0.23 0.69 0.25 -0.55 8.41 9.03 1z42B1 HIS 164 HA 0.03 0.04 0.62 -0.75 4.63 4.57 1z42B1 HIS 164 HB2 0.08 0.09 -0.09 -0.04 3.26 3.31 1z42B1 HIS 164 HB3 0.15 -0.11 0.26 -0.04 3.20 3.45 1z42B1 HIS 164 HD2 0.09 -0.03 -0.12 -0.04 6.97 6.87 1z42B1 HIS 164 HE1 -0.19 -0.08 -0.43 -0.04 7.75 7.00 1z42B1 ALA 165 H 0.11 0.62 0.23 -0.55 8.40 8.82 1z42B1 ALA 165 HA 0.09 -0.00 0.79 -0.75 4.34 4.46 1z42B1 ALA 165 HB3 -0.02 0.04 0.00 -0.04 1.41 1.39 1z42B1 ALA 166 H 0.40 0.12 -0.36 -0.55 8.40 8.02 1z42B1 ALA 166 HA -0.15 0.14 0.84 -0.75 4.34 4.42 1z42B1 ALA 166 HB3 -0.23 -0.04 -0.46 -0.04 1.41 0.64 1z42B1 HIS 167 H 0.13 0.15 -0.02 -0.55 8.41 8.12 1z42B1 HIS 167 HA 0.05 0.34 0.31 -0.75 4.63 4.58 1z42B1 HIS 167 HB2 -0.01 0.05 -0.24 -0.04 3.26 3.02 1z42B1 HIS 167 HB3 -0.14 0.06 0.11 -0.04 3.20 3.18 1z42B1 HIS 167 HD2 0.07 0.11 -0.05 -0.04 6.97 7.06 1z42B1 HIS 167 HE1 0.09 0.07 -0.10 -0.04 7.75 7.76 1z42B1 GLY 168 H 0.83 -0.03 -0.42 -0.55 8.43 8.26 1z42B1 GLY 168 HA2 -0.30 -0.10 0.15 -0.51 4.01 3.25 1z42B1 GLY 168 HA3 -0.15 0.37 0.21 -0.51 4.01 3.93 1z42B1 TYR 169 H -0.08 0.29 -0.43 -0.55 8.29 7.52 1z42B1 TYR 169 HA 0.03 0.32 0.55 -0.75 4.56 4.71 1z42B1 TYR 169 HB2 -0.14 0.01 0.01 -0.04 3.06 2.90 1z42B1 TYR 169 HB3 0.01 0.10 0.18 -0.04 2.98 3.22 1z42B1 TYR 169 HD2 -0.38 0.09 -0.03 -0.04 7.15 6.79 1z42B1 TYR 169 HE2 0.11 0.00 -0.05 -0.04 6.85 6.86 1z42B1 LEU 170 H 0.32 0.50 0.05 -0.55 8.37 8.70 1z42B1 LEU 170 HA 0.23 0.04 0.30 -0.75 4.35 4.16 1z42B1 LEU 170 HB2 0.26 -0.06 0.05 -0.04 1.64 1.85 1z42B1 LEU 170 HB3 0.29 -0.02 0.14 -0.04 1.64 2.00 1z42B1 LEU 170 HG 0.26 0.01 -0.25 -0.04 1.64 1.62 1z42B1 LEU 170 HD13 0.12 -0.00 -0.06 -0.04 0.93 0.95 1z42B1 LEU 170 HD23 -0.37 -0.00 -0.08 -0.04 0.89 0.40 1z42B1 ILE 171 H 0.25 0.20 -0.03 -0.55 8.25 8.12 1z42B1 ILE 171 HA 0.38 0.05 0.38 -0.75 4.18 4.23 1z42B1 ILE 171 HB 0.06 0.02 0.12 -0.04 1.89 2.05 1z42B1 ILE 171 HG12 -0.44 -0.01 -0.06 -0.04 1.49 0.94 1z42B1 ILE 171 HG13 0.05 -0.06 0.05 -0.04 1.21 1.20 1z42B1 ILE 171 HG23 -0.10 0.01 -0.09 -0.04 0.93 0.70 1z42B1 ILE 171 HD13 -0.54 0.05 -0.16 -0.04 0.88 0.19 1z42B1 HIS 172 H 0.26 0.11 -0.38 -0.55 8.41 7.85 1z42B1 HIS 172 HA 0.10 0.08 0.35 -0.75 4.63 4.41 1z42B1 HIS 172 HB2 0.07 0.02 -0.37 -0.04 3.26 2.95 1z42B1 HIS 172 HB3 0.07 0.15 -0.21 -0.04 3.20 3.17 1z42B1 HIS 172 HD2 0.13 -0.01 0.05 -0.04 6.97 7.09 1z42B1 HIS 172 HE1 0.07 0.01 -0.13 -0.04 7.75 7.67 1z42B1 GLU 173 H 0.18 0.59 -0.33 -0.55 8.60 8.50 1z42B1 GLU 173 HA -0.05 -0.05 0.34 -0.75 4.29 3.78 1z42B1 GLU 173 HB2 0.10 0.18 0.14 -0.04 2.09 2.47 1z42B1 GLU 173 HB3 -0.07 -0.06 0.02 -0.04 1.99 1.84 1z42B1 GLU 173 HG2 -0.03 -0.01 0.04 -0.04 2.34 2.31 1z42B1 GLU 173 HG3 0.01 0.11 -0.17 -0.04 2.34 2.24 1z42B1 PHE 174 H 0.38 0.35 -0.24 -0.55 8.34 8.28 1z42B1 PHE 174 HA 0.01 -0.02 0.51 -0.75 4.62 4.36 1z42B1 PHE 174 HB2 0.14 0.08 0.21 -0.04 3.15 3.54 1z42B1 PHE 174 HB3 0.08 0.12 0.07 -0.04 3.06 3.30 1z42B1 PHE 174 HD2 -0.07 0.24 0.06 -0.04 7.28 7.46 1z42B1 PHE 174 HE2 -0.43 -0.07 -0.06 -0.04 7.38 6.78 1z42B1 PHE 174 HZ -0.54 -0.01 -0.08 -0.04 7.32 6.65 1z42B1 LEU 175 H 0.24 0.34 -0.12 -0.55 8.37 8.28 1z42B1 LEU 175 HA 0.12 0.10 0.33 -0.75 4.35 4.15 1z42B1 LEU 175 HB2 0.22 0.07 0.17 -0.04 1.64 2.07 1z42B1 LEU 175 HB3 0.04 -0.12 -0.03 -0.04 1.64 1.49 1z42B1 LEU 175 HG 0.03 0.14 0.03 -0.04 1.64 1.80 1z42B1 LEU 175 HD13 -0.02 -0.03 -0.04 -0.04 0.93 0.79 1z42B1 LEU 175 HD23 -0.50 0.01 -0.05 -0.04 0.89 0.31 1z42B1 SER 176 H 0.17 0.43 -0.16 -0.55 8.46 8.36 1z42B1 SER 176 HA 0.17 0.19 0.85 -0.75 4.49 4.95 1z42B1 SER 176 HB2 0.22 -0.02 0.05 -0.04 3.95 4.17 1z42B1 SER 176 HB3 0.05 0.09 0.11 -0.04 3.93 4.14 1z42B1 PRO 177 HA 0.12 0.27 0.50 -0.51 4.44 4.82 1z42B1 PRO 177 HB2 0.07 0.04 0.06 -0.04 2.28 2.41 1z42B1 PRO 177 HB3 0.09 0.00 0.10 -0.04 2.02 2.17 1z42B1 PRO 177 HG2 0.08 0.17 0.12 -0.04 2.03 2.36 1z42B1 PRO 177 HG3 0.07 0.02 0.06 -0.04 2.03 2.14 1z42B1 PRO 177 HD2 0.12 -0.08 0.25 -0.04 3.68 3.93 1z42B1 PRO 177 HD3 0.13 0.23 0.21 -0.04 3.65 4.19 1z42B1 LEU 178 H 0.07 -0.03 -0.43 -0.55 8.37 7.43 1z42B1 LEU 178 HA 0.11 0.12 0.40 -0.75 4.35 4.23 1z42B1 LEU 178 HB2 0.02 -0.07 -0.04 -0.04 1.64 1.51 1z42B1 LEU 178 HB3 0.02 0.06 -0.07 -0.04 1.64 1.60 1z42B1 LEU 178 HG 0.06 -0.02 -0.13 -0.04 1.64 1.51 1z42B1 LEU 178 HD13 0.05 -0.02 -0.09 -0.04 0.93 0.82 1z42B1 LEU 178 HD23 0.05 0.05 -0.17 -0.04 0.89 0.77 1z42B1 SER 179 H -0.00 0.23 -0.22 -0.55 8.46 7.92 1z42B1 SER 179 HA -0.18 0.19 0.84 -0.75 4.49 4.59 1z42B1 SER 179 HB2 -0.11 -0.05 0.10 -0.04 3.95 3.85 1z42B1 SER 179 HB3 -0.08 0.00 -0.04 -0.04 3.93 3.77 1z42B1 ASN 180 H 0.01 0.30 0.01 -0.55 8.53 8.30 1z42B1 ASN 180 HA -0.16 0.00 0.89 -0.75 4.76 4.74 1z42B1 ASN 180 HB2 -0.08 0.25 0.15 -0.04 2.88 3.16 1z42B1 ASN 180 HB3 0.05 -0.01 0.08 -0.04 2.79 2.87 1z42B1 ASN 180 HD21 0.13 0.37 0.22 -0.04 7.03 7.72 1z42B1 ASN 180 HD22 0.10 0.53 0.33 -0.04 7.74 8.66 1z42B1 HIS 181 H -0.03 0.14 -0.04 -0.55 8.41 7.94 1z42B1 HIS 181 HA -0.01 0.25 0.82 -0.75 4.63 4.94 1z42B1 HIS 181 HB2 -0.03 -0.05 -0.05 -0.04 3.26 3.09 1z42B1 HIS 181 HB3 -0.01 -0.03 0.10 -0.04 3.20 3.21 1z42B1 HIS 181 HD2 -0.01 0.22 -0.69 -0.04 6.97 6.45 1z42B1 HIS 181 HE1 -0.01 -0.05 -0.07 -0.04 7.75 7.58 1z42B1 ARG 182 H 0.02 0.08 -0.18 -0.55 8.46 7.83 1z42B1 ARG 182 HA 0.03 0.04 0.38 -0.75 4.34 4.04 1z42B1 ARG 182 HB2 0.06 0.06 -0.22 -0.04 1.90 1.76 1z42B1 ARG 182 HB3 0.06 -0.22 -0.02 -0.04 1.80 1.58 1z42B1 ARG 182 HG2 -0.04 0.09 0.07 -0.04 1.67 1.75 1z42B1 ARG 182 HG3 -0.11 -0.07 -0.04 -0.04 1.67 1.41 1z42B1 ARG 182 HD2 -0.30 0.03 0.09 -0.04 3.22 3.00 1z42B1 ARG 182 HD3 0.02 0.14 -0.13 -0.04 3.22 3.21 1z42B1 THR 183 H 0.04 0.07 0.13 -0.55 8.28 7.96 1z42B1 THR 183 HA 0.03 0.29 0.79 -0.75 4.39 4.75 1z42B1 THR 183 HB 0.02 0.00 0.17 -0.04 4.32 4.46 1z42B1 THR 183 HG23 0.02 0.04 -0.10 -0.04 1.22 1.14 1z42B1 ASP 184 H 0.06 -0.06 -0.10 -0.55 8.40 7.75 1z42B1 ASP 184 HA 0.02 0.26 0.77 -0.75 4.63 4.92 1z42B1 ASP 184 HB2 0.04 -0.04 0.21 -0.04 2.71 2.88 1z42B1 ASP 184 HB3 0.05 0.04 0.07 -0.04 2.70 2.82 1z42B1 GLU 185 H -0.04 0.12 0.13 -0.55 8.60 8.26 1z42B1 GLU 185 HA -0.09 0.16 0.38 -0.75 4.29 3.99 1z42B1 GLU 185 HB2 -0.25 0.06 0.12 -0.04 2.09 1.97 1z42B1 GLU 185 HB3 -0.14 -0.01 0.13 -0.04 1.99 1.92 1z42B1 GLU 185 HG2 -0.28 -0.13 0.05 -0.04 2.34 1.93 1z42B1 GLU 185 HG3 -1.21 0.07 -0.26 -0.04 2.34 0.90 1z42B1 TYR 186 H 0.10 -0.10 -0.52 -0.55 8.29 7.23 1z42B1 TYR 186 HA 0.09 0.37 0.88 -0.75 4.56 5.15 1z42B1 TYR 186 HB2 0.15 -0.09 -0.01 -0.04 3.06 3.07 1z42B1 TYR 186 HB3 0.32 0.07 0.15 -0.04 2.98 3.48 1z42B1 TYR 186 HD2 0.05 -0.05 -0.03 -0.04 7.15 7.08 1z42B1 TYR 186 HE2 0.02 0.01 -0.11 -0.04 6.85 6.73 1z42B1 GLY 187 H 0.08 0.50 -0.35 -0.55 8.43 8.12 1z42B1 GLY 187 HA2 0.13 0.17 0.40 -0.51 4.01 4.19 1z42B1 GLY 187 HA3 0.09 0.03 0.09 -0.51 4.01 3.70 1z42B1 GLY 188 H 0.08 0.21 0.02 -0.55 8.43 8.19 1z42B1 GLY 188 HA2 0.04 0.05 0.36 -0.51 4.01 3.95 1z42B1 GLY 188 HA3 0.04 0.19 0.72 -0.51 4.01 4.45 1z42B1 SER 189 H 0.09 0.20 -0.27 -0.55 8.46 7.93 1z42B1 SER 189 HA 0.08 0.24 0.68 -0.75 4.49 4.75 1z42B1 SER 189 HB2 0.08 0.03 0.13 -0.04 3.95 4.15 1z42B1 SER 189 HB3 0.05 0.13 -0.13 -0.04 3.93 3.94 1z42B1 PRO 190 HA 0.33 0.16 0.42 -0.51 4.44 4.84 1z42B1 PRO 190 HB2 0.44 0.03 0.05 -0.04 2.28 2.76 1z42B1 PRO 190 HB3 0.25 0.08 0.08 -0.04 2.02 2.40 1z42B1 PRO 190 HG2 0.10 0.07 0.09 -0.04 2.03 2.25 1z42B1 PRO 190 HG3 0.11 0.07 0.08 -0.04 2.03 2.25 1z42B1 PRO 190 HD2 0.14 0.09 0.21 -0.04 3.68 4.08 1z42B1 PRO 190 HD3 0.10 0.19 0.22 -0.04 3.65 4.11 1z42B1 GLU 191 H 0.20 0.11 -0.18 -0.55 8.60 8.18 1z42B1 GLU 191 HA -0.24 0.14 0.38 -0.75 4.29 3.82 1z42B1 GLU 191 HB2 -0.02 -0.06 0.03 -0.04 2.09 2.00 1z42B1 GLU 191 HB3 -0.18 0.06 -0.05 -0.04 1.99 1.78 1z42B1 GLU 191 HG2 -0.17 0.05 -0.01 -0.04 2.34 2.17 1z42B1 GLU 191 HG3 -0.47 0.06 -0.00 -0.04 2.34 1.88 1z42B1 ASN 192 H 0.08 0.03 -0.31 -0.55 8.53 7.77 1z42B1 ASN 192 HA 0.02 0.13 0.46 -0.75 4.76 4.62 1z42B1 ASN 192 HB2 0.07 -0.21 -0.16 -0.04 2.88 2.54 1z42B1 ASN 192 HB3 0.06 -0.05 -0.37 -0.04 2.79 2.39 1z42B1 ASN 192 HD21 -0.02 -0.11 -0.03 -0.04 7.03 6.83 1z42B1 ASN 192 HD22 0.01 0.48 0.03 -0.04 7.74 8.22 1z42B1 ARG 193 H 0.19 0.52 -0.21 -0.55 8.46 8.40 1z42B1 ARG 193 HA 0.23 0.23 0.38 -0.75 4.34 4.43 1z42B1 ARG 193 HB2 0.26 -0.04 0.10 -0.04 1.90 2.17 1z42B1 ARG 193 HB3 0.20 0.13 0.10 -0.04 1.80 2.20 1z42B1 ARG 193 HG2 0.15 0.08 0.03 -0.04 1.67 1.89 1z42B1 ARG 193 HG3 0.15 -0.16 -0.07 -0.04 1.67 1.55 1z42B1 ARG 193 HD2 0.17 0.22 -0.25 -0.04 3.22 3.32 1z42B1 ARG 193 HD3 0.12 0.00 -0.16 -0.04 3.22 3.15 1z42B1 TYR 194 H 0.29 0.27 -0.54 -0.55 8.29 7.76 1z42B1 TYR 194 HA -0.07 0.05 0.57 -0.75 4.56 4.35 1z42B1 TYR 194 HB2 0.24 0.03 0.07 -0.04 3.06 3.36 1z42B1 TYR 194 HB3 0.07 0.13 0.13 -0.04 2.98 3.27 1z42B1 TYR 194 HD2 -0.31 0.02 -0.07 -0.04 7.15 6.75 1z42B1 TYR 194 HE2 0.03 0.04 -0.04 -0.04 6.85 6.85 1z42B1 ARG 195 H 0.12 0.32 -0.31 -0.55 8.46 8.04 1z42B1 ARG 195 HA -0.04 0.00 0.31 -0.75 4.34 3.86 1z42B1 ARG 195 HB2 -0.01 0.08 0.22 -0.04 1.90 2.14 1z42B1 ARG 195 HB3 0.12 0.06 0.12 -0.04 1.80 2.06 1z42B1 ARG 195 HG2 0.01 -0.09 -0.17 -0.04 1.67 1.38 1z42B1 ARG 195 HG3 -0.08 -0.02 0.02 -0.04 1.67 1.55 1z42B1 ARG 195 HD2 -0.79 -0.05 -0.16 -0.04 3.22 2.18 1z42B1 ARG 195 HD3 -0.31 -0.09 -0.05 -0.04 3.22 2.72 1z42B1 PHE 196 H 0.24 0.30 -0.28 -0.55 8.34 8.05 1z42B1 PHE 196 HA -0.14 0.01 0.38 -0.75 4.62 4.11 1z42B1 PHE 196 HB2 -0.60 0.04 0.08 -0.04 3.15 2.63 1z42B1 PHE 196 HB3 -0.39 0.07 0.06 -0.04 3.06 2.75 1z42B1 PHE 196 HD2 -0.54 0.02 -0.02 -0.04 7.28 6.70 1z42B1 PHE 196 HE2 -0.29 0.00 -0.11 -0.04 7.38 6.94 1z42B1 PHE 196 HZ -0.18 -0.03 -0.12 -0.04 7.32 6.94 1z42B1 LEU 197 H -0.27 0.26 -0.17 -0.55 8.37 7.65 1z42B1 LEU 197 HA -0.58 -0.02 0.39 -0.75 4.35 3.38 1z42B1 LEU 197 HB2 -0.35 -0.05 0.07 -0.04 1.64 1.27 1z42B1 LEU 197 HB3 -0.78 0.19 0.12 -0.04 1.64 1.14 1z42B1 LEU 197 HG -0.37 0.05 -0.22 -0.04 1.64 1.06 1z42B1 LEU 197 HD13 -0.27 -0.03 -0.02 -0.04 0.93 0.56 1z42B1 LEU 197 HD23 -0.10 0.00 -0.07 -0.04 0.89 0.68 1z42B1 ARG 198 H -0.57 0.55 -0.16 -0.55 8.46 7.73 1z42B1 ARG 198 HA -0.24 0.06 0.36 -0.75 4.34 3.76 1z42B1 ARG 198 HB2 -0.19 0.02 -0.00 -0.04 1.90 1.69 1z42B1 ARG 198 HB3 -0.14 0.08 0.12 -0.04 1.80 1.82 1z42B1 ARG 198 HG2 -0.05 -0.03 -0.24 -0.04 1.67 1.31 1z42B1 ARG 198 HG3 0.03 0.03 0.01 -0.04 1.67 1.70 1z42B1 ARG 198 HD2 -0.06 -0.03 -0.04 -0.04 3.22 3.05 1z42B1 ARG 198 HD3 -0.05 -0.01 -0.05 -0.04 3.22 3.07 1z42B1 GLU 199 H -0.15 0.67 -0.11 -0.55 8.60 8.47 1z42B1 GLU 199 HA -0.06 0.03 0.45 -0.75 4.29 3.95 1z42B1 GLU 199 HB2 -0.04 0.09 0.12 -0.04 2.09 2.22 1z42B1 GLU 199 HB3 -0.01 -0.08 0.03 -0.04 1.99 1.89 1z42B1 GLU 199 HG2 -0.01 -0.04 0.00 -0.04 2.34 2.25 1z42B1 GLU 199 HG3 0.01 0.28 0.07 -0.04 2.34 2.66 1z42B1 ILE 200 H -0.35 0.49 -0.16 -0.55 8.25 7.67 1z42B1 ILE 200 HA -0.22 -0.01 0.42 -0.75 4.18 3.62 1z42B1 ILE 200 HB -0.56 0.12 0.17 -0.04 1.89 1.58 1z42B1 ILE 200 HG12 -0.65 -0.07 0.05 -0.04 1.49 0.78 1z42B1 ILE 200 HG13 -0.88 0.24 0.08 -0.04 1.21 0.62 1z42B1 ILE 200 HG23 -0.54 -0.02 -0.13 -0.04 0.93 0.19 1z42B1 ILE 200 HD13 -1.81 -0.04 -0.12 -0.04 0.88 -1.13 1z42B1 ILE 201 H -0.21 0.61 -0.14 -0.55 8.25 7.97 1z42B1 ILE 201 HA -0.05 0.01 0.35 -0.75 4.18 3.74 1z42B1 ILE 201 HB -0.06 0.09 0.13 -0.04 1.89 2.00 1z42B1 ILE 201 HG12 -0.05 -0.04 -0.06 -0.04 1.49 1.30 1z42B1 ILE 201 HG13 -0.17 0.10 0.03 -0.04 1.21 1.13 1z42B1 ILE 201 HG23 0.03 0.00 -0.21 -0.04 0.93 0.71 1z42B1 ILE 201 HD13 0.01 -0.02 -0.15 -0.04 0.88 0.68 1z42B1 ASP 202 H -0.06 0.53 -0.08 -0.55 8.40 8.25 1z42B1 ASP 202 HA 0.00 0.11 0.39 -0.75 4.63 4.37 1z42B1 ASP 202 HB2 -0.03 0.02 0.16 -0.04 2.71 2.81 1z42B1 ASP 202 HB3 -0.01 -0.07 -0.01 -0.04 2.70 2.58 1z42B1 GLU 203 H -0.04 0.61 -0.18 -0.55 8.60 8.45 1z42B1 GLU 203 HA 0.01 0.01 0.46 -0.75 4.29 4.02 1z42B1 GLU 203 HB2 -0.03 0.12 0.14 -0.04 2.09 2.28 1z42B1 GLU 203 HB3 0.01 -0.09 -0.02 -0.04 1.99 1.85 1z42B1 GLU 203 HG2 -0.01 0.08 0.04 -0.04 2.34 2.41 1z42B1 GLU 203 HG3 -0.00 -0.10 -0.07 -0.04 2.34 2.12 1z42B1 VAL 204 H -0.00 0.63 -0.11 -0.55 8.24 8.21 1z42B1 VAL 204 HA 0.06 -0.05 0.44 -0.75 4.13 3.83 1z42B1 VAL 204 HB 0.03 0.16 0.15 -0.04 2.12 2.42 1z42B1 VAL 204 HG13 0.12 -0.00 -0.14 -0.04 0.97 0.90 1z42B1 VAL 204 HG23 0.01 -0.01 -0.05 -0.04 0.95 0.86 1z42B1 LYS 205 H 0.05 0.51 -0.26 -0.55 8.42 8.17 1z42B1 LYS 205 HA 0.10 0.31 0.47 -0.75 4.32 4.44 1z42B1 LYS 205 HB2 0.03 0.14 0.15 -0.04 1.87 2.15 1z42B1 LYS 205 HB3 0.03 -0.09 0.05 -0.04 1.79 1.74 1z42B1 LYS 205 HG2 0.06 0.12 0.06 -0.04 1.46 1.66 1z42B1 LYS 205 HG3 0.04 -0.00 -0.00 -0.04 1.46 1.45 1z42B1 LYS 205 HD2 0.02 -0.07 0.08 -0.04 1.69 1.68 1z42B1 LYS 205 HD3 0.08 0.07 0.06 -0.04 1.68 1.85 1z42B1 LYS 205 HE2 0.08 -0.13 -0.15 -0.04 2.99 2.75 1z42B1 LYS 205 HE3 0.05 0.20 0.04 -0.04 2.99 3.24 1z42B1 GLN 206 H 0.05 0.32 -0.55 -0.55 8.47 7.74 1z42B1 GLN 206 HA 0.03 0.04 0.47 -0.75 4.36 4.14 1z42B1 GLN 206 HB2 0.03 0.23 0.14 -0.04 2.15 2.52 1z42B1 GLN 206 HB3 0.03 -0.12 0.06 -0.04 2.02 1.95 1z42B1 GLN 206 HG2 0.02 0.28 0.09 -0.04 2.40 2.75 1z42B1 GLN 206 HG3 0.02 -0.13 0.03 -0.04 2.39 2.26 1z42B1 GLN 206 HE21 0.01 -0.05 0.01 -0.04 6.97 6.90 1z42B1 GLN 206 HE22 0.01 -0.05 0.02 -0.04 7.69 7.62 1z42B1 VAL 207 H 0.10 0.43 -0.25 -0.55 8.24 7.97 1z42B1 VAL 207 HA 0.07 0.16 0.94 -0.75 4.13 4.55 1z42B1 VAL 207 HB 0.09 -0.08 0.12 -0.04 2.12 2.21 1z42B1 VAL 207 HG13 0.05 -0.01 -0.15 -0.04 0.97 0.82 1z42B1 VAL 207 HG23 0.10 0.05 -0.07 -0.04 0.95 0.99 1z42B1 TRP 208 H 0.19 0.36 -0.06 -0.55 7.97 7.91 1z42B1 TRP 208 HA -0.01 0.03 0.77 -0.75 4.62 4.66 1z42B1 TRP 208 HB2 -0.01 0.02 -0.19 -0.04 3.23 3.01 1z42B1 TRP 208 HB3 -0.01 0.11 0.01 -0.04 3.23 3.30 1z42B1 TRP 208 HD1 -0.02 -0.01 -0.21 -0.04 7.22 6.95 1z42B1 TRP 208 HE1 -0.05 0.46 -0.39 -0.04 10.20 10.18 1z42B1 TRP 208 HE3 -0.01 0.04 0.06 -0.04 7.59 7.64 1z42B1 TRP 208 HZ2 -0.06 0.17 -0.20 -0.04 7.44 7.30 1z42B1 TRP 208 HZ3 0.00 0.05 0.01 -0.04 7.13 7.15 1z42B1 TRP 208 HH2 -0.01 0.21 -0.16 -0.04 7.19 7.19 1z42B1 ASP 209 H -0.47 0.10 0.08 -0.55 8.40 7.56 1z42B1 ASP 209 HA -0.25 0.30 0.98 -0.75 4.63 4.91 1z42B1 ASP 209 HB2 -0.17 -0.00 0.17 -0.04 2.71 2.67 1z42B1 ASP 209 HB3 -0.13 0.04 -0.03 -0.04 2.70 2.53 1z42B1 GLY 210 H -2.34 -0.03 -0.12 -0.55 8.43 5.39 1z42B1 GLY 210 HA2 -0.55 0.06 0.58 -0.51 4.01 3.59 1z42B1 GLY 210 HA3 -1.42 0.09 0.34 -0.51 4.01 2.51 1z42B1 PRO 211 HA 0.11 0.01 0.38 -0.51 4.44 4.43 1z42B1 PRO 211 HB2 0.02 -0.08 0.09 -0.04 2.28 2.27 1z42B1 PRO 211 HB3 0.11 -0.01 -0.01 -0.04 2.02 2.07 1z42B1 PRO 211 HG2 0.05 0.08 0.09 -0.04 2.03 2.21 1z42B1 PRO 211 HG3 0.04 0.12 0.07 -0.04 2.03 2.23 1z42B1 PRO 211 HD2 0.14 0.48 0.34 -0.04 3.68 4.59 1z42B1 PRO 211 HD3 -0.12 -0.03 0.30 -0.04 3.65 3.77 1z42B1 LEU 212 H 0.23 0.15 0.20 -0.55 8.37 8.41 1z42B1 LEU 212 HA 0.23 0.24 1.04 -0.75 4.35 5.11 1z42B1 LEU 212 HB2 0.32 0.16 -0.09 -0.04 1.64 1.99 1z42B1 LEU 212 HB3 0.19 -0.01 0.18 -0.04 1.64 1.95 1z42B1 LEU 212 HG 0.14 -0.06 -0.24 -0.04 1.64 1.44 1z42B1 LEU 212 HD13 0.11 0.03 -0.02 -0.04 0.93 1.02 1z42B1 LEU 212 HD23 0.12 0.00 -0.11 -0.04 0.89 0.86 1z42B1 PHE 213 H 0.18 0.73 0.37 -0.55 8.34 9.06 1z42B1 PHE 213 HA 0.06 0.31 0.94 -0.75 4.62 5.17 1z42B1 PHE 213 HB2 0.05 -0.06 -0.05 -0.04 3.15 3.06 1z42B1 PHE 213 HB3 0.06 -0.08 -0.11 -0.04 3.06 2.88 1z42B1 PHE 213 HD2 0.17 -0.03 -0.50 -0.04 7.28 6.87 1z42B1 PHE 213 HE2 0.12 0.02 -0.27 -0.04 7.38 7.21 1z42B1 PHE 213 HZ 0.09 0.06 -0.24 -0.04 7.32 7.20 1z42B1 VAL 214 H 0.08 0.52 0.31 -0.55 8.24 8.60 1z42B1 VAL 214 HA 0.05 0.09 0.93 -0.75 4.13 4.44 1z42B1 VAL 214 HB 0.04 0.04 0.07 -0.04 2.12 2.23 1z42B1 VAL 214 HG13 0.00 -0.02 -0.20 -0.04 0.97 0.72 1z42B1 VAL 214 HG23 0.04 0.00 -0.23 -0.04 0.95 0.73 1z42B1 ARG 215 H -0.00 0.55 0.23 -0.55 8.46 8.68 1z42B1 ARG 215 HA -0.12 0.31 0.98 -0.75 4.34 4.75 1z42B1 ARG 215 HB2 -0.12 0.01 -0.03 -0.04 1.90 1.72 1z42B1 ARG 215 HB3 -0.15 -0.08 0.09 -0.04 1.80 1.61 1z42B1 ARG 215 HG2 -0.27 -0.16 -0.37 -0.04 1.67 0.83 1z42B1 ARG 215 HG3 -0.21 0.15 -0.05 -0.04 1.67 1.52 1z42B1 ARG 215 HD2 -0.39 -0.01 -0.15 -0.04 3.22 2.63 1z42B1 ARG 215 HD3 -0.35 -0.04 -0.16 -0.04 3.22 2.62 1z42B1 VAL 216 H -0.14 0.61 0.29 -0.55 8.24 8.44 1z42B1 VAL 216 HA -0.10 0.25 0.57 -0.75 4.13 4.09 1z42B1 VAL 216 HB -0.08 -0.01 -0.12 -0.04 2.12 1.86 1z42B1 VAL 216 HG13 0.05 0.04 -0.33 -0.04 0.97 0.70 1z42B1 VAL 216 HG23 -0.17 0.01 -0.21 -0.04 0.95 0.54 1z42B1 SER 217 H -0.35 0.34 0.03 -0.55 8.46 7.92 1z42B1 SER 217 HA -0.19 0.09 0.26 -0.75 4.49 3.90 1z42B1 SER 217 HB2 -0.67 0.04 0.16 -0.04 3.95 3.44 1z42B1 SER 217 HB3 -0.10 -0.02 0.06 -0.04 3.93 3.83 1z42B1 ALA 218 H -0.53 0.89 0.08 -0.55 8.40 8.29 1z42B1 ALA 218 HA -1.33 0.07 0.23 -0.75 4.34 2.55 1z42B1 ALA 218 HB3 -1.00 0.02 0.08 -0.04 1.41 0.47 1z42B1 SER 219 H -0.51 0.08 -0.49 -0.55 8.46 6.99 1z42B1 SER 219 HA -0.22 0.16 0.37 -0.75 4.49 4.06 1z42B1 SER 219 HB2 -0.56 0.10 -0.11 -0.04 3.95 3.35 1z42B1 SER 219 HB3 -1.01 0.01 -0.05 -0.04 3.93 2.84 1z42B1 ASP 220 H -0.06 0.69 0.28 -0.55 8.40 8.76 1z42B1 ASP 220 HA 0.15 0.09 0.80 -0.75 4.63 4.92 1z42B1 ASP 220 HB2 0.08 0.04 0.14 -0.04 2.71 2.93 1z42B1 ASP 220 HB3 0.10 0.06 0.10 -0.04 2.70 2.93 1z42B1 TYR 221 H -0.21 0.04 -0.01 -0.55 8.29 7.56 1z42B1 TYR 221 HA 0.09 0.01 0.27 -0.75 4.56 4.17 1z42B1 TYR 221 HB2 0.08 0.15 -0.11 -0.04 3.06 3.14 1z42B1 TYR 221 HB3 0.09 0.08 0.17 -0.04 2.98 3.27 1z42B1 TYR 221 HD2 0.12 0.01 -0.17 -0.04 7.15 7.07 1z42B1 TYR 221 HE2 0.19 0.00 -0.11 -0.04 6.85 6.90 1z42B1 THR 222 H 0.09 0.04 -0.37 -0.55 8.28 7.48 1z42B1 THR 222 HA 0.09 0.17 0.89 -0.75 4.39 4.79 1z42B1 THR 222 HB 0.07 -0.14 -0.10 -0.04 4.32 4.10 1z42B1 THR 222 HG23 0.05 0.07 -0.10 -0.04 1.22 1.20 1z42B1 ASP 223 H 0.05 0.18 0.12 -0.55 8.40 8.20 1z42B1 ASP 223 HA 0.04 0.01 0.43 -0.75 4.63 4.35 1z42B1 ASP 223 HB2 0.04 0.01 0.13 -0.04 2.71 2.85 1z42B1 ASP 223 HB3 0.03 0.04 0.12 -0.04 2.70 2.85 1z42B1 LYS 224 H 0.03 0.12 0.20 -0.55 8.42 8.21 1z42B1 LYS 224 HA 0.03 -0.00 0.36 -0.75 4.32 3.95 1z42B1 LYS 224 HB2 0.03 0.37 0.01 -0.04 1.87 2.24 1z42B1 LYS 224 HB3 0.03 0.00 0.11 -0.04 1.79 1.90 1z42B1 LYS 224 HG2 0.02 0.03 -0.04 -0.04 1.46 1.42 1z42B1 LYS 224 HG3 0.02 0.00 0.04 -0.04 1.46 1.47 1z42B1 LYS 224 HD2 0.02 -0.09 -0.06 -0.04 1.69 1.52 1z42B1 LYS 224 HD3 0.02 0.01 -0.25 -0.04 1.68 1.42 1z42B1 LYS 224 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1z42B1 LYS 224 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.91 1z42B1 GLY 225 H 0.04 0.43 -0.50 -0.55 8.43 7.86 1z42B1 GLY 225 HA2 0.07 0.10 0.64 -0.51 4.01 4.30 1z42B1 GLY 225 HA3 0.06 -0.03 0.26 -0.51 4.01 3.79 1z42B1 LEU 226 H 0.11 0.07 0.16 -0.55 8.37 8.16 1z42B1 LEU 226 HA 0.03 0.13 0.57 -0.75 4.35 4.33 1z42B1 LEU 226 HB2 0.22 -0.08 0.02 -0.04 1.64 1.77 1z42B1 LEU 226 HB3 0.09 0.07 0.02 -0.04 1.64 1.78 1z42B1 LEU 226 HG 0.17 -0.13 0.07 -0.04 1.64 1.72 1z42B1 LEU 226 HD13 0.30 0.03 -0.24 -0.04 0.93 0.97 1z42B1 LEU 226 HD23 0.12 0.08 0.01 -0.04 0.89 1.06 1z42B1 ASP 227 H -0.02 0.14 0.27 -0.55 8.40 8.24 1z42B1 ASP 227 HA -0.06 0.11 0.93 -0.75 4.63 4.86 1z42B1 ASP 227 HB2 -0.01 -0.06 0.24 -0.04 2.71 2.85 1z42B1 ASP 227 HB3 -0.01 0.10 -0.00 -0.04 2.70 2.75 1z42B1 ILE 228 H 0.00 0.14 0.23 -0.55 8.25 8.07 1z42B1 ILE 228 HA -0.03 0.23 0.46 -0.75 4.18 4.08 1z42B1 ILE 228 HB 0.21 0.02 0.15 -0.04 1.89 2.23 1z42B1 ILE 228 HG12 0.15 0.05 0.00 -0.04 1.49 1.66 1z42B1 ILE 228 HG13 0.04 0.00 -0.11 -0.04 1.21 1.10 1z42B1 ILE 228 HG23 0.06 0.00 0.02 -0.04 0.93 0.97 1z42B1 ILE 228 HD13 0.08 0.01 0.11 -0.04 0.88 1.03 1z42B1 ALA 229 H -0.04 0.04 -0.18 -0.55 8.40 7.68 1z42B1 ALA 229 HA -0.09 0.14 0.42 -0.75 4.34 4.05 1z42B1 ALA 229 HB3 -0.08 0.02 0.06 -0.04 1.41 1.37 1z42B1 ASP 230 H -0.16 0.08 -0.16 -0.55 8.40 7.62 1z42B1 ASP 230 HA -0.49 0.08 0.46 -0.75 4.63 3.93 1z42B1 ASP 230 HB2 -0.27 0.11 0.21 -0.04 2.71 2.72 1z42B1 ASP 230 HB3 -0.59 0.08 0.05 -0.04 2.70 2.19 1z42B1 HIS 231 H -0.13 0.33 -0.13 -0.55 8.41 7.94 1z42B1 HIS 231 HA -0.13 0.04 0.49 -0.75 4.63 4.29 1z42B1 HIS 231 HB2 -0.13 0.08 0.12 -0.04 3.26 3.28 1z42B1 HIS 231 HB3 -0.05 0.03 -0.01 -0.04 3.20 3.12 1z42B1 HIS 231 HD2 -0.12 0.14 -0.27 -0.04 6.97 6.68 1z42B1 HIS 231 HE1 0.01 -0.02 -0.09 -0.04 7.75 7.60 1z42B1 ILE 232 H -0.15 0.41 -0.21 -0.55 8.25 7.74 1z42B1 ILE 232 HA -0.08 0.09 0.45 -0.75 4.18 3.88 1z42B1 ILE 232 HB -0.14 0.07 0.15 -0.04 1.89 1.92 1z42B1 ILE 232 HG12 -0.04 0.03 -0.14 -0.04 1.49 1.30 1z42B1 ILE 232 HG13 -0.04 0.09 0.01 -0.04 1.21 1.23 1z42B1 ILE 232 HG23 -0.11 0.00 -0.18 -0.04 0.93 0.60 1z42B1 ILE 232 HD13 -0.04 -0.05 -0.10 -0.04 0.88 0.66 1z42B1 GLY 233 H -0.42 0.29 -0.30 -0.55 8.43 7.45 1z42B1 GLY 233 HA2 -0.53 0.07 0.41 -0.51 4.01 3.44 1z42B1 GLY 233 HA3 -0.73 0.02 0.31 -0.51 4.01 3.09 1z42B1 PHE 234 H -0.66 0.35 -0.07 -0.55 8.34 7.41 1z42B1 PHE 234 HA -0.52 -0.01 0.38 -0.75 4.62 3.72 1z42B1 PHE 234 HB2 -0.06 0.06 0.08 -0.04 3.15 3.19 1z42B1 PHE 234 HB3 0.14 -0.01 -0.03 -0.04 3.06 3.11 1z42B1 PHE 234 HD2 -0.33 -0.03 -0.07 -0.04 7.28 6.81 1z42B1 PHE 234 HE2 -0.08 -0.04 -0.07 -0.04 7.38 7.15 1z42B1 PHE 234 HZ 0.02 0.07 0.00 -0.04 7.32 7.37 1z42B1 ALA 235 H -0.04 0.49 -0.30 -0.55 8.40 8.00 1z42B1 ALA 235 HA 0.08 -0.00 0.33 -0.75 4.34 3.99 1z42B1 ALA 235 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 1z42B1 LYS 236 H -0.20 0.29 -0.33 -0.55 8.42 7.63 1z42B1 LYS 236 HA -0.03 0.15 0.50 -0.75 4.32 4.18 1z42B1 LYS 236 HB2 -0.37 0.09 0.17 -0.04 1.87 1.72 1z42B1 LYS 236 HB3 -0.09 -0.10 0.03 -0.04 1.79 1.59 1z42B1 LYS 236 HG2 -0.08 0.06 0.10 -0.04 1.46 1.50 1z42B1 LYS 236 HG3 -0.15 0.22 0.11 -0.04 1.46 1.59 1z42B1 LYS 236 HD2 -0.25 -0.10 0.00 -0.04 1.69 1.30 1z42B1 LYS 236 HD3 -0.12 -0.07 0.02 -0.04 1.68 1.47 1z42B1 LYS 236 HE2 -0.08 0.24 0.04 -0.04 2.99 3.15 1z42B1 LYS 236 HE3 -0.13 -0.05 -0.15 -0.04 2.99 2.63 1z42B1 TRP 237 H -0.14 0.29 -0.26 -0.55 7.97 7.31 1z42B1 TRP 237 HA -0.04 -0.01 0.30 -0.75 4.62 4.12 1z42B1 TRP 237 HB2 -0.46 0.18 0.16 -0.04 3.23 3.08 1z42B1 TRP 237 HB3 -0.21 -0.09 0.10 -0.04 3.23 2.98 1z42B1 TRP 237 HD1 -0.06 0.03 -0.10 -0.04 7.22 7.05 1z42B1 TRP 237 HE1 -0.06 -0.05 -0.04 -0.04 10.20 10.02 1z42B1 TRP 237 HE3 -1.34 0.04 -0.01 -0.04 7.59 6.24 1z42B1 TRP 237 HZ2 -0.04 -0.05 -0.05 -0.04 7.44 7.26 1z42B1 TRP 237 HZ3 0.20 0.08 -0.18 -0.04 7.13 7.19 1z42B1 TRP 237 HH2 0.04 -0.18 -0.24 -0.04 7.19 6.76 1z42B1 LYS 239 HA 0.06 0.05 0.32 -0.75 4.32 4.00 1z42B1 LYS 239 HB2 0.04 0.11 0.14 -0.04 1.87 2.12 1z42B1 LYS 239 HB3 0.06 0.13 0.16 -0.04 1.79 2.09 1z42B1 LYS 239 HG2 0.03 -0.01 0.03 -0.04 1.46 1.47 1z42B1 LYS 239 HG3 0.04 -0.13 -0.23 -0.04 1.46 1.10 1z42B1 LYS 239 HD2 0.04 -0.07 0.05 -0.04 1.69 1.67 1z42B1 LYS 239 HD3 0.02 0.13 0.02 -0.04 1.68 1.81 1z42B1 LYS 239 HE2 0.02 0.01 0.07 -0.04 2.99 3.05 1z42B1 LYS 239 HE3 0.02 -0.17 0.01 -0.04 2.99 2.82 1z42B1 GLU 240 H 0.12 0.49 -0.72 -0.55 8.60 7.94 1z42B1 GLU 240 HA 0.06 -0.01 0.42 -0.75 4.29 4.01 1z42B1 GLU 240 HB2 0.13 0.14 0.14 -0.04 2.09 2.46 1z42B1 GLU 240 HB3 0.08 -0.14 0.06 -0.04 1.99 1.95 1z42B1 GLU 240 HG2 0.08 -0.09 0.04 -0.04 2.34 2.33 1z42B1 GLU 240 HG3 0.13 0.42 0.08 -0.04 2.34 2.93 1z42B1 GLN 241 H 0.12 0.42 0.17 -0.55 8.47 8.64 1z42B1 GLN 241 HA 0.06 0.07 0.59 -0.75 4.36 4.32 1z42B1 GLN 241 HB2 0.13 0.04 -0.07 -0.04 2.15 2.21 1z42B1 GLN 241 HB3 0.07 -0.05 0.01 -0.04 2.02 2.00 1z42B1 GLN 241 HG2 0.06 -0.04 0.01 -0.04 2.40 2.38 1z42B1 GLN 241 HG3 0.14 0.14 0.03 -0.04 2.39 2.65 1z42B1 GLN 241 HE21 -0.03 0.21 0.21 -0.04 6.97 7.33 1z42B1 GLN 241 HE22 0.02 -0.01 0.03 -0.04 7.69 7.68 1z42B1 GLY 242 H 0.07 0.47 -0.43 -0.55 8.43 7.99 1z42B1 GLY 242 HA2 0.05 0.07 0.23 -0.51 4.01 3.85 1z42B1 GLY 242 HA3 0.04 0.10 0.66 -0.51 4.01 4.31 1z42B1 VAL 243 H 0.09 0.03 -0.16 -0.55 8.24 7.65 1z42B1 VAL 243 HA 0.11 0.03 0.45 -0.75 4.13 3.97 1z42B1 VAL 243 HB 0.09 0.11 -0.04 -0.04 2.12 2.24 1z42B1 VAL 243 HG13 0.10 -0.03 -0.23 -0.04 0.97 0.77 1z42B1 VAL 243 HG23 0.09 -0.03 -0.17 -0.04 0.95 0.79 1z42B1 ASP 244 H 0.17 0.41 0.35 -0.55 8.40 8.79 1z42B1 ASP 244 HA 0.08 0.21 0.67 -0.75 4.63 4.84 1z42B1 ASP 244 HB2 0.31 -0.07 0.07 -0.04 2.71 2.97 1z42B1 ASP 244 HB3 0.16 -0.04 0.04 -0.04 2.70 2.81 1z42B1 LEU 245 H 0.10 0.24 0.13 -0.55 8.37 8.30 1z42B1 LEU 245 HA -0.08 0.49 0.55 -0.75 4.35 4.55 1z42B1 LEU 245 HB2 -0.21 0.17 -0.33 -0.04 1.64 1.24 1z42B1 LEU 245 HB3 -0.89 -0.14 -0.22 -0.04 1.64 0.34 1z42B1 LEU 245 HG -0.24 0.09 -0.44 -0.04 1.64 1.00 1z42B1 LEU 245 HD13 -0.22 -0.00 -0.37 -0.04 0.93 0.30 1z42B1 LEU 245 HD23 -0.75 -0.07 -0.58 -0.04 0.89 -0.55 1z42B1 ILE 246 H -0.11 0.71 0.30 -0.55 8.25 8.59 1z42B1 ILE 246 HA -0.07 0.19 1.07 -0.75 4.18 4.62 1z42B1 ILE 246 HB -0.05 0.05 0.14 -0.04 1.89 1.99 1z42B1 ILE 246 HG12 0.02 -0.03 -0.07 -0.04 1.49 1.37 1z42B1 ILE 246 HG13 0.00 0.10 -0.25 -0.04 1.21 1.02 1z42B1 ILE 246 HG23 -0.05 -0.03 -0.20 -0.04 0.93 0.61 1z42B1 ILE 246 HD13 0.05 0.01 -0.07 -0.04 0.88 0.83 1z42B1 ASP 247 H -0.15 0.55 0.16 -0.55 8.40 8.41 1z42B1 ASP 247 HA -0.51 0.04 0.56 -0.75 4.63 3.96 1z42B1 ASP 247 HB2 -0.23 0.03 -0.12 -0.04 2.71 2.34 1z42B1 ASP 247 HB3 -0.19 -0.12 0.07 -0.04 2.70 2.42 1z42B1 CYS 248 H -0.26 0.62 0.30 -0.55 8.50 8.61 1z42B1 CYS 248 HA -0.16 0.08 0.94 -0.75 4.58 4.68 1z42B1 CYS 248 HB2 -0.07 0.06 0.31 -0.04 2.97 3.23 1z42B1 CYS 248 HB3 -0.01 -0.08 0.04 -0.04 2.97 2.88 1z42B1 SER 249 H -0.16 0.52 0.33 -0.55 8.46 8.60 1z42B1 SER 249 HA -0.02 0.18 0.79 -0.75 4.49 4.69 1z42B1 SER 249 HB2 -0.01 0.01 -0.05 -0.04 3.95 3.87 1z42B1 SER 249 HB3 -0.04 0.04 0.06 -0.04 3.93 3.95 1z42B1 SER 250 H 0.16 0.34 0.25 -0.55 8.46 8.66 1z42B1 SER 250 HA -0.14 -0.22 0.56 -0.75 4.49 3.94 1z42B1 SER 250 HB2 -0.07 -0.06 0.11 -0.04 3.95 3.89 1z42B1 SER 250 HB3 -0.12 0.18 -0.17 -0.04 3.93 3.78 1z42B1 GLY 251 H 0.12 0.51 0.24 -0.55 8.43 8.75 1z42B1 GLY 251 HA2 0.33 0.07 0.38 -0.51 4.01 4.28 1z42B1 GLY 251 HA3 0.31 0.08 0.34 -0.51 4.01 4.23 1z42B1 ALA 252 H 0.18 0.20 0.11 -0.55 8.40 8.33 1z42B1 ALA 252 HA 0.13 0.06 0.20 -0.75 4.34 3.98 1z42B1 ALA 252 HB3 0.02 0.07 -0.03 -0.04 1.41 1.43 1z42B1 LEU 253 H 0.15 0.00 -0.31 -0.55 8.37 7.66 1z42B1 LEU 253 HA -0.12 0.08 0.48 -0.75 4.35 4.04 1z42B1 LEU 253 HB2 -0.41 -0.08 -0.01 -0.04 1.64 1.10 1z42B1 LEU 253 HB3 -0.01 -0.03 0.04 -0.04 1.64 1.59 1z42B1 LEU 253 HG -0.09 0.11 -0.21 -0.04 1.64 1.40 1z42B1 LEU 253 HD13 -0.45 0.02 -0.08 -0.04 0.93 0.39 1z42B1 LEU 253 HD23 -0.08 -0.03 -0.06 -0.04 0.89 0.68 1z42B1 VAL 254 H 0.06 0.13 -0.01 -0.55 8.24 7.87 1z42B1 VAL 254 HA -0.37 0.26 0.59 -0.75 4.13 3.86 1z42B1 VAL 254 HB -0.17 0.01 0.10 -0.04 2.12 2.03 1z42B1 VAL 254 HG13 -0.09 0.01 -0.22 -0.04 0.97 0.64 1z42B1 VAL 254 HG23 0.01 -0.00 -0.18 -0.04 0.95 0.74 1z42B1 HIS 255 H -0.50 0.17 0.11 -0.55 8.41 7.64 1z42B1 HIS 255 HA 0.03 0.02 0.44 -0.75 4.63 4.36 1z42B1 HIS 255 HB2 -0.10 -0.01 0.11 -0.04 3.26 3.23 1z42B1 HIS 255 HB3 -0.03 0.01 0.03 -0.04 3.20 3.17 1z42B1 HIS 255 HD2 -0.22 -0.03 0.07 -0.04 6.97 6.74 1z42B1 HIS 255 HE1 0.26 0.03 -0.04 -0.04 7.75 7.96 1z42B1 ALA 256 H 0.12 0.24 0.26 -0.55 8.40 8.47 1z42B1 ALA 256 HA 0.06 0.09 0.57 -0.75 4.34 4.32 1z42B1 ALA 256 HB3 0.11 0.04 -0.07 -0.04 1.41 1.45 1z42B1 ASP 257 H 0.03 0.21 0.15 -0.55 8.40 8.24 1z42B1 ASP 257 HA -0.02 0.10 0.70 -0.75 4.63 4.65 1z42B1 ASP 257 HB2 0.02 0.00 0.21 -0.04 2.71 2.90 1z42B1 ASP 257 HB3 -0.00 0.01 0.01 -0.04 2.70 2.68 1z42B1 ILE 258 H -0.08 0.24 0.16 -0.55 8.25 8.02 1z42B1 ILE 258 HA -0.28 0.17 0.97 -0.75 4.18 4.29 1z42B1 ILE 258 HB -0.17 0.01 0.04 -0.04 1.89 1.72 1z42B1 ILE 258 HG12 -1.06 0.02 -0.22 -0.04 1.49 0.19 1z42B1 ILE 258 HG13 -0.21 -0.00 -0.53 -0.04 1.21 0.43 1z42B1 ILE 258 HG23 -0.32 -0.00 -0.29 -0.04 0.93 0.28 1z42B1 ILE 258 HD13 -0.07 -0.01 -0.10 -0.04 0.88 0.65 1z42B1 ASN 259 H -0.04 0.18 0.08 -0.55 8.53 8.19 1z42B1 ASN 259 HA -0.00 0.08 0.58 -0.75 4.76 4.67 1z42B1 ASN 259 HB2 0.07 -0.01 0.07 -0.04 2.88 2.98 1z42B1 ASN 259 HB3 0.17 -0.01 0.19 -0.04 2.79 3.10 1z42B1 ASN 259 HD21 0.02 0.01 -0.07 -0.04 7.03 6.95 1z42B1 ASN 259 HD22 0.15 -0.02 -0.01 -0.04 7.74 7.81 1z42B1 VAL 260 H -0.12 0.21 0.20 -0.55 8.24 7.99 1z42B1 VAL 260 HA -0.93 0.13 0.83 -0.75 4.13 3.41 1z42B1 VAL 260 HB -0.27 0.00 0.09 -0.04 2.12 1.90 1z42B1 VAL 260 HG13 -0.92 -0.00 -0.06 -0.04 0.97 -0.06 1z42B1 VAL 260 HG23 -0.39 0.05 -0.11 -0.04 0.95 0.46 1z42B1 PHE 261 H -0.76 0.26 0.23 -0.55 8.34 7.51 1z42B1 PHE 261 HA -0.06 0.11 0.46 -0.75 4.62 4.38 1z42B1 PHE 261 HB2 0.00 0.05 0.07 -0.04 3.15 3.24 1z42B1 PHE 261 HB3 -0.04 0.10 -0.15 -0.04 3.06 2.93 1z42B1 PHE 261 HD2 0.02 0.14 -0.45 -0.04 7.28 6.94 1z42B1 PHE 261 HE2 0.05 0.04 -0.15 -0.04 7.38 7.28 1z42B1 PHE 261 HZ 0.03 -0.00 -0.03 -0.04 7.32 7.28 1z42B1 PRO 262 HA 0.11 0.05 0.42 -0.51 4.44 4.51 1z42B1 PRO 262 HB2 0.16 0.03 0.12 -0.04 2.28 2.55 1z42B1 PRO 262 HB3 0.10 0.02 0.08 -0.04 2.02 2.18 1z42B1 PRO 262 HG2 0.09 0.05 0.07 -0.04 2.03 2.21 1z42B1 PRO 262 HG3 0.08 0.04 0.05 -0.04 2.03 2.16 1z42B1 PRO 262 HD2 0.23 0.12 0.17 -0.04 3.68 4.16 1z42B1 PRO 262 HD3 0.14 0.12 0.17 -0.04 3.65 4.04 1z42B1 GLY 263 H 0.09 0.44 0.39 -0.55 8.43 8.80 1z42B1 GLY 263 HA2 0.00 0.07 0.41 -0.51 4.01 3.99 1z42B1 GLY 263 HA3 0.08 0.07 0.50 -0.51 4.01 4.15 1z42B1 TYR 264 H -0.02 0.46 0.03 -0.55 8.29 8.22 1z42B1 TYR 264 HA -0.86 0.09 0.31 -0.75 4.56 3.35 1z42B1 TYR 264 HB2 -1.01 0.09 0.20 -0.04 3.06 2.31 1z42B1 TYR 264 HB3 -1.73 -0.04 0.19 -0.04 2.98 1.36 1z42B1 TYR 264 HD2 -0.19 0.14 0.09 -0.04 7.15 7.15 1z42B1 TYR 264 HE2 -0.04 -0.07 -0.02 -0.04 6.85 6.69 1z42B1 GLN 265 H -0.41 0.14 -0.37 -0.55 8.47 7.27 1z42B1 GLN 265 HA -0.47 0.13 0.94 -0.75 4.36 4.21 1z42B1 GLN 265 HB2 -0.33 0.37 0.23 -0.04 2.15 2.38 1z42B1 GLN 265 HB3 0.01 0.09 0.20 -0.04 2.02 2.27 1z42B1 GLN 265 HG2 -0.03 -0.04 -0.11 -0.04 2.40 2.18 1z42B1 GLN 265 HG3 -1.59 -0.10 -0.23 -0.04 2.39 0.43 1z42B1 GLN 265 HE21 -0.08 -0.11 -0.08 -0.04 6.97 6.66 1z42B1 GLN 265 HE22 -0.27 0.63 0.13 -0.04 7.69 8.14 1z42B1 VAL 266 H -0.17 0.49 -0.05 -0.55 8.24 7.96 1z42B1 VAL 266 HA -0.07 0.07 0.46 -0.75 4.13 3.83 1z42B1 VAL 266 HB -0.03 0.14 0.16 -0.04 2.12 2.34 1z42B1 VAL 266 HG13 -0.02 0.01 -0.09 -0.04 0.97 0.83 1z42B1 VAL 266 HG23 -0.02 -0.03 0.05 -0.04 0.95 0.90 1z42B1 SER 267 H -0.24 0.18 -0.22 -0.55 8.46 7.63 1z42B1 SER 267 HA -0.08 0.11 0.37 -0.75 4.49 4.12 1z42B1 SER 267 HB2 -0.12 0.01 0.04 -0.04 3.95 3.84 1z42B1 SER 267 HB3 -0.13 0.05 0.07 -0.04 3.93 3.87 1z42B1 PHE 268 H -0.44 0.21 -0.35 -0.55 8.34 7.21 1z42B1 PHE 268 HA -0.06 -0.02 0.44 -0.75 4.62 4.22 1z42B1 PHE 268 HB2 -0.12 0.26 0.15 -0.04 3.15 3.40 1z42B1 PHE 268 HB3 -0.12 -0.03 0.04 -0.04 3.06 2.91 1z42B1 PHE 268 HD2 -0.11 0.08 0.02 -0.04 7.28 7.23 1z42B1 PHE 268 HE2 -0.04 -0.04 -0.03 -0.04 7.38 7.23 1z42B1 PHE 268 HZ -0.10 -0.04 -0.03 -0.04 7.32 7.11 1z42B1 ALA 269 H 0.03 0.28 -0.06 -0.55 8.40 8.10 1z42B1 ALA 269 HA -0.01 0.01 0.46 -0.75 4.34 4.05 1z42B1 ALA 269 HB3 -0.03 0.03 0.10 -0.04 1.41 1.47 1z42B1 GLU 270 H -0.02 0.36 -0.06 -0.55 8.60 8.33 1z42B1 GLU 270 HA -0.01 0.24 0.60 -0.75 4.29 4.37 1z42B1 GLU 270 HB2 -0.01 0.04 0.12 -0.04 2.09 2.20 1z42B1 GLU 270 HB3 -0.01 -0.00 0.19 -0.04 1.99 2.12 1z42B1 GLU 270 HG2 -0.03 0.01 0.22 -0.04 2.34 2.49 1z42B1 GLU 270 HG3 -0.01 -0.02 -0.07 -0.04 2.34 2.19 1z42B1 LYS 271 H 0.01 0.49 -0.08 -0.55 8.42 8.29 1z42B1 LYS 271 HA -0.00 0.04 0.52 -0.75 4.32 4.12 1z42B1 LYS 271 HB2 0.04 0.08 0.18 -0.04 1.87 2.13 1z42B1 LYS 271 HB3 0.01 -0.07 0.02 -0.04 1.79 1.70 1z42B1 LYS 271 HG2 0.00 -0.03 0.04 -0.04 1.46 1.43 1z42B1 LYS 271 HG3 -0.00 0.13 0.11 -0.04 1.46 1.66 1z42B1 LYS 271 HD2 0.06 -0.03 -0.05 -0.04 1.69 1.63 1z42B1 LYS 271 HD3 0.02 -0.07 -0.01 -0.04 1.68 1.58 1z42B1 LYS 271 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 1z42B1 LYS 271 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.95 1z42B1 ILE 272 H 0.01 0.50 -0.10 -0.55 8.25 8.11 1z42B1 ILE 272 HA -0.02 -0.02 0.44 -0.75 4.18 3.82 1z42B1 ILE 272 HB -0.01 0.12 0.11 -0.04 1.89 2.08 1z42B1 ILE 272 HG12 -0.01 -0.05 -0.11 -0.04 1.49 1.29 1z42B1 ILE 272 HG13 0.02 -0.02 0.05 -0.04 1.21 1.22 1z42B1 ILE 272 HG23 -0.01 0.02 -0.16 -0.04 0.93 0.73 1z42B1 ILE 272 HD13 -0.01 -0.03 -0.10 -0.04 0.88 0.70 1z42B1 ARG 273 H -0.01 0.42 -0.26 -0.55 8.46 8.06 1z42B1 ARG 273 HA -0.01 0.09 0.30 -0.75 4.34 3.96 1z42B1 ARG 273 HB2 -0.02 0.09 0.09 -0.04 1.90 2.02 1z42B1 ARG 273 HB3 -0.01 0.09 0.12 -0.04 1.80 1.97 1z42B1 ARG 273 HG2 -0.01 0.00 -0.20 -0.04 1.67 1.42 1z42B1 ARG 273 HG3 -0.01 -0.02 -0.03 -0.04 1.67 1.57 1z42B1 ARG 273 HD2 -0.01 -0.12 -0.34 -0.04 3.22 2.71 1z42B1 ARG 273 HD3 -0.01 0.27 -0.27 -0.04 3.22 3.18 1z42B1 GLU 274 H -0.01 0.45 -0.19 -0.55 8.60 8.30 1z42B1 GLU 274 HA -0.01 0.09 0.51 -0.75 4.29 4.13 1z42B1 GLU 274 HB2 -0.01 0.05 0.13 -0.04 2.09 2.22 1z42B1 GLU 274 HB3 -0.01 0.03 0.23 -0.04 1.99 2.20 1z42B1 GLU 274 HG2 -0.01 -0.08 -0.00 -0.04 2.34 2.21 1z42B1 GLU 274 HG3 -0.01 -0.02 -0.25 -0.04 2.34 2.01 1z42B1 GLN 275 H -0.02 0.66 0.06 -0.55 8.47 8.62 1z42B1 GLN 275 HA -0.03 0.07 0.57 -0.75 4.36 4.23 1z42B1 GLN 275 HB2 -0.04 0.11 0.12 -0.04 2.15 2.30 1z42B1 GLN 275 HB3 -0.05 -0.08 0.06 -0.04 2.02 1.91 1z42B1 GLN 275 HG2 -0.03 -0.03 0.01 -0.04 2.40 2.32 1z42B1 GLN 275 HG3 -0.02 0.03 0.10 -0.04 2.39 2.46 1z42B1 GLN 275 HE21 -0.02 -0.11 -0.00 -0.04 6.97 6.80 1z42B1 GLN 275 HE22 -0.01 0.04 0.05 -0.04 7.69 7.73 1z42B1 ALA 276 H -0.03 0.53 -0.15 -0.55 8.40 8.21 1z42B1 ALA 276 HA -0.04 0.11 0.85 -0.75 4.34 4.50 1z42B1 ALA 276 HB3 -0.04 0.05 -0.01 -0.04 1.41 1.37 1z42B1 ASP 277 H -0.01 0.13 -0.49 -0.55 8.40 7.47 1z42B1 ASP 277 HA -0.01 0.18 0.26 -0.75 4.63 4.31 1z42B1 ASP 277 HB2 -0.00 -0.05 -0.15 -0.04 2.71 2.46 1z42B1 ASP 277 HB3 -0.00 0.15 -0.09 -0.04 2.70 2.71 1z42B1 ALA 279 HA -0.02 -0.10 0.23 -0.75 4.34 3.71 1z42B1 ALA 279 HB3 -0.02 0.05 0.13 -0.04 1.41 1.54 1z42B1 THR 280 H -0.04 0.08 0.19 -0.55 8.28 7.96 1z42B1 THR 280 HA -0.11 0.21 1.11 -0.75 4.39 4.84 1z42B1 THR 280 HB -0.07 -0.03 0.18 -0.04 4.32 4.36 1z42B1 THR 280 HG23 -0.04 0.02 -0.13 -0.04 1.22 1.03 1z42B1 GLY 281 H -0.20 0.61 0.38 -0.55 8.43 8.67 1z42B1 GLY 281 HA2 0.04 0.22 1.01 -0.51 4.01 4.78 1z42B1 GLY 281 HA3 -0.29 -0.03 0.26 -0.51 4.01 3.45 1z42B1 ALA 282 H 0.06 0.62 0.35 -0.55 8.40 8.88 1z42B1 ALA 282 HA -0.07 0.14 0.89 -0.75 4.34 4.54 1z42B1 ALA 282 HB3 0.00 0.01 0.04 -0.04 1.41 1.42 1z42B1 VAL 283 H -0.08 0.33 0.19 -0.55 8.24 8.13 1z42B1 VAL 283 HA 0.05 0.30 0.65 -0.75 4.13 4.38 1z42B1 VAL 283 HB -0.04 0.03 -0.36 -0.04 2.12 1.71 1z42B1 VAL 283 HG13 -0.08 0.02 -0.25 -0.04 0.97 0.63 1z42B1 VAL 283 HG23 0.10 0.03 -0.11 -0.04 0.95 0.94 1z42B1 GLY 284 H 0.04 0.23 0.07 -0.55 8.43 8.22 1z42B1 GLY 284 HA2 0.10 0.06 0.25 -0.51 4.01 3.91 1z42B1 GLY 284 HA3 -0.16 0.17 0.89 -0.51 4.01 4.40 1z42B1 ILE 286 HA 0.05 -0.08 0.41 -0.75 4.18 3.81 1z42B1 ILE 286 HB 0.02 0.05 0.05 -0.04 1.89 1.97 1z42B1 ILE 286 HG12 0.04 -0.01 -0.05 -0.04 1.49 1.43 1z42B1 ILE 286 HG13 0.03 -0.08 -1.00 -0.04 1.21 0.11 1z42B1 ILE 286 HG23 0.07 0.02 -0.10 -0.04 0.93 0.87 1z42B1 ILE 286 HD13 0.04 0.05 -0.22 -0.04 0.88 0.70 1z42B1 THR 287 H 0.05 0.04 0.16 -0.55 8.28 7.98 1z42B1 THR 287 HA -0.15 0.25 1.07 -0.75 4.39 4.80 1z42B1 THR 287 HB 0.02 0.01 0.15 -0.04 4.32 4.47 1z42B1 THR 287 HG23 -0.01 -0.01 -0.18 -0.04 1.22 0.98 1z42B1 ASP 288 H 0.16 0.18 0.13 -0.55 8.40 8.32 1z42B1 ASP 288 HA 0.40 0.22 0.70 -0.75 4.63 5.20 1z42B1 ASP 288 HB2 0.11 -0.03 0.12 -0.04 2.71 2.87 1z42B1 ASP 288 HB3 0.13 0.11 -0.13 -0.04 2.70 2.76 1z42B1 GLY 289 H 0.07 0.18 0.12 -0.55 8.43 8.26 1z42B1 GLY 289 HA2 0.05 0.10 0.32 -0.51 4.01 3.97 1z42B1 GLY 289 HA3 0.02 0.16 0.31 -0.51 4.01 3.99 1z42B1 SER 290 H 0.06 0.04 -0.24 -0.55 8.46 7.78 1z42B1 SER 290 HA 0.04 0.12 0.24 -0.75 4.49 4.14 1z42B1 SER 290 HB2 0.05 -0.01 0.05 -0.04 3.95 3.99 1z42B1 SER 290 HB3 0.04 0.02 0.08 -0.04 3.93 4.03 1z42B1 ALA 292 HA 0.06 -0.06 0.26 -0.75 4.34 3.84 1z42B1 ALA 292 HB3 0.08 0.03 -0.03 -0.04 1.41 1.45 1z42B1 GLU 293 H 0.03 0.68 -0.65 -0.55 8.60 8.10 1z42B1 GLU 293 HA -0.01 -0.03 0.48 -0.75 4.29 3.98 1z42B1 GLU 293 HB2 0.01 0.04 0.10 -0.04 2.09 2.20 1z42B1 GLU 293 HB3 0.03 0.12 0.15 -0.04 1.99 2.24 1z42B1 GLU 293 HG2 0.03 0.06 0.01 -0.04 2.34 2.40 1z42B1 GLU 293 HG3 0.02 -0.02 -0.09 -0.04 2.34 2.20 1z42B1 GLU 294 H 0.03 0.61 0.32 -0.55 8.60 9.00 1z42B1 GLU 294 HA 0.02 0.04 0.42 -0.75 4.29 4.01 1z42B1 GLU 294 HB2 0.03 0.10 0.11 -0.04 2.09 2.29 1z42B1 GLU 294 HB3 0.03 -0.04 -0.03 -0.04 1.99 1.91 1z42B1 GLU 294 HG2 0.02 -0.01 0.01 -0.04 2.34 2.33 1z42B1 GLU 294 HG3 0.02 -0.02 -0.04 -0.04 2.34 2.26 1z42B1 ILE 295 H 0.03 0.17 -0.32 -0.55 8.25 7.57 1z42B1 ILE 295 HA 0.01 0.02 0.30 -0.75 4.18 3.76 1z42B1 ILE 295 HB 0.03 0.19 0.03 -0.04 1.89 2.10 1z42B1 ILE 295 HG12 0.02 -0.03 -0.05 -0.04 1.49 1.39 1z42B1 ILE 295 HG13 0.03 -0.05 -0.06 -0.04 1.21 1.09 1z42B1 ILE 295 HG23 0.01 -0.00 -0.25 -0.04 0.93 0.65 1z42B1 ILE 295 HD13 0.03 -0.00 -0.05 -0.04 0.88 0.82 1z42B1 LEU 296 H 0.01 0.37 -0.23 -0.55 8.37 7.97 1z42B1 LEU 296 HA 0.01 0.22 0.46 -0.75 4.35 4.28 1z42B1 LEU 296 HB2 -0.00 -0.03 0.13 -0.04 1.64 1.69 1z42B1 LEU 296 HB3 -0.00 0.05 -0.04 -0.04 1.64 1.61 1z42B1 LEU 296 HG 0.00 0.12 -0.04 -0.04 1.64 1.68 1z42B1 LEU 296 HD13 -0.04 -0.02 -0.18 -0.04 0.93 0.66 1z42B1 LEU 296 HD23 0.01 0.02 -0.36 -0.04 0.89 0.52 1z42B1 GLN 297 H 0.01 0.63 0.04 -0.55 8.47 8.61 1z42B1 GLN 297 HA 0.01 0.08 0.48 -0.75 4.36 4.17 1z42B1 GLN 297 HB2 0.01 0.03 0.15 -0.04 2.15 2.30 1z42B1 GLN 297 HB3 0.01 -0.04 0.05 -0.04 2.02 2.00 1z42B1 GLN 297 HG2 0.01 -0.03 0.14 -0.04 2.40 2.48 1z42B1 GLN 297 HG3 0.02 -0.06 0.04 -0.04 2.39 2.35 1z42B1 GLN 297 HE21 0.02 0.11 0.07 -0.04 6.97 7.12 1z42B1 GLN 297 HE22 0.02 -0.17 0.12 -0.04 7.69 7.61 1z42B1 ASN 298 H 0.01 0.52 -0.19 -0.55 8.53 8.32 1z42B1 ASN 298 HA 0.01 0.08 0.59 -0.75 4.76 4.68 1z42B1 ASN 298 HB2 0.01 0.23 0.11 -0.04 2.88 3.18 1z42B1 ASN 298 HB3 0.01 -0.06 0.10 -0.04 2.79 2.80 1z42B1 ASN 298 HD21 0.01 -0.06 -0.01 -0.04 7.03 6.93 1z42B1 ASN 298 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.68 1z42B1 GLY 299 H 0.01 0.34 -0.77 -0.55 8.43 7.46 1z42B1 GLY 299 HA2 0.00 0.14 0.29 -0.51 4.01 3.94 1z42B1 GLY 299 HA3 0.00 -0.01 0.32 -0.51 4.01 3.82 1z42B1 ARG 300 H 0.00 0.57 -0.01 -0.55 8.46 8.47 1z42B1 ARG 300 HA -0.01 0.10 0.65 -0.75 4.34 4.33 1z42B1 ARG 300 HB2 0.00 -0.03 0.01 -0.04 1.90 1.85 1z42B1 ARG 300 HB3 -0.01 -0.11 0.04 -0.04 1.80 1.68 1z42B1 ARG 300 HG2 -0.00 0.03 -0.13 -0.04 1.67 1.52 1z42B1 ARG 300 HG3 0.00 0.06 -0.22 -0.04 1.67 1.47 1z42B1 ARG 300 HD2 0.01 0.01 -0.10 -0.04 3.22 3.10 1z42B1 ARG 300 HD3 0.01 -0.09 -0.07 -0.04 3.22 3.03 1z42B1 ALA 301 H 0.00 0.37 -0.01 -0.55 8.40 8.22 1z42B1 ALA 301 HA -0.01 0.09 0.35 -0.75 4.34 4.01 1z42B1 ALA 301 HB3 0.00 0.00 -0.17 -0.04 1.41 1.21 1z42B1 ASP 302 H -0.00 0.66 0.35 -0.55 8.40 8.86 1z42B1 ASP 302 HA 0.01 0.21 0.94 -0.75 4.63 5.04 1z42B1 ASP 302 HB2 -0.00 0.02 0.07 -0.04 2.71 2.76 1z42B1 ASP 302 HB3 0.01 0.03 0.04 -0.04 2.70 2.75 1z42B1 LEU 303 H 0.05 0.26 0.32 -0.55 8.37 8.46 1z42B1 LEU 303 HA 0.05 0.30 0.87 -0.75 4.35 4.81 1z42B1 LEU 303 HB2 0.24 -0.13 -0.05 -0.04 1.64 1.65 1z42B1 LEU 303 HB3 0.09 0.03 -0.14 -0.04 1.64 1.59 1z42B1 LEU 303 HG 0.06 -0.03 -0.38 -0.04 1.64 1.24 1z42B1 LEU 303 HD13 0.14 -0.02 -0.24 -0.04 0.93 0.78 1z42B1 LEU 303 HD23 0.05 0.07 -0.07 -0.04 0.89 0.90 1z42B1 ILE 304 H 0.05 0.81 0.26 -0.55 8.25 8.82 1z42B1 ILE 304 HA 0.15 0.09 1.01 -0.75 4.18 4.68 1z42B1 ILE 304 HB 0.06 0.01 0.15 -0.04 1.89 2.07 1z42B1 ILE 304 HG12 0.02 0.06 -0.16 -0.04 1.49 1.38 1z42B1 ILE 304 HG13 0.03 -0.03 -0.06 -0.04 1.21 1.11 1z42B1 ILE 304 HG23 0.09 -0.01 -0.17 -0.04 0.93 0.79 1z42B1 ILE 304 HD13 0.05 -0.00 -0.20 -0.04 0.88 0.69 1z42B1 PHE 305 H 0.40 0.67 0.26 -0.55 8.34 9.11 1z42B1 PHE 305 HA 0.04 0.19 0.63 -0.75 4.62 4.73 1z42B1 PHE 305 HB2 0.01 0.05 -0.02 -0.04 3.15 3.15 1z42B1 PHE 305 HB3 0.03 -0.01 -0.19 -0.04 3.06 2.85 1z42B1 PHE 305 HD2 0.02 -0.00 -0.27 -0.04 7.28 6.99 1z42B1 PHE 305 HE2 0.02 -0.00 -0.22 -0.04 7.38 7.14 1z42B1 PHE 305 HZ 0.09 0.01 -0.25 -0.04 7.32 7.13 1z42B1 ILE 306 H 0.03 0.96 0.65 -0.55 8.25 9.35 1z42B1 ILE 306 HA -0.02 0.05 0.99 -0.75 4.18 4.45 1z42B1 ILE 306 HB -0.05 0.10 0.09 -0.04 1.89 2.00 1z42B1 ILE 306 HG12 0.04 0.09 -0.29 -0.04 1.49 1.29 1z42B1 ILE 306 HG13 -0.05 -0.05 -0.12 -0.04 1.21 0.94 1z42B1 ILE 306 HG23 -0.42 -0.01 -0.13 -0.04 0.93 0.32 1z42B1 ILE 306 HD13 -0.13 0.03 -0.17 -0.04 0.88 0.57 1z42B1 GLY 307 H 0.01 0.02 0.13 -0.55 8.43 8.05 1z42B1 GLY 307 HA2 0.07 0.46 0.91 -0.51 4.01 4.95 1z42B1 GLY 307 HA3 0.07 -0.04 0.38 -0.51 4.01 3.91 1z42B1 ARG 308 H 0.04 0.13 0.16 -0.55 8.46 8.22 1z42B1 ARG 308 HA 0.04 0.14 0.34 -0.75 4.34 4.11 1z42B1 ARG 308 HB2 0.02 -0.02 0.13 -0.04 1.90 1.99 1z42B1 ARG 308 HB3 0.02 0.03 0.04 -0.04 1.80 1.85 1z42B1 ARG 308 HG2 0.05 0.06 0.04 -0.04 1.67 1.77 1z42B1 ARG 308 HG3 0.05 -0.01 0.07 -0.04 1.67 1.75 1z42B1 ARG 308 HD2 0.03 0.00 0.01 -0.04 3.22 3.22 1z42B1 ARG 308 HD3 0.04 0.04 0.01 -0.04 3.22 3.27 1z42B1 GLU 309 H -0.07 0.11 -0.23 -0.55 8.60 7.86 1z42B1 GLU 309 HA -0.04 0.06 0.48 -0.75 4.29 4.03 1z42B1 GLU 309 HB2 -0.17 0.00 0.15 -0.04 2.09 2.03 1z42B1 GLU 309 HB3 -0.42 0.07 0.02 -0.04 1.99 1.61 1z42B1 GLU 309 HG2 -0.28 0.11 0.06 -0.04 2.34 2.19 1z42B1 GLU 309 HG3 -0.12 -0.00 -0.02 -0.04 2.34 2.17 1z42B1 LEU 310 H -0.05 0.38 -0.38 -0.55 8.37 7.78 1z42B1 LEU 310 HA 0.06 0.22 0.38 -0.75 4.35 4.25 1z42B1 LEU 310 HB2 0.02 0.25 -0.03 -0.04 1.64 1.83 1z42B1 LEU 310 HB3 0.05 0.00 -0.01 -0.04 1.64 1.65 1z42B1 LEU 310 HG -0.03 -0.14 -0.12 -0.04 1.64 1.30 1z42B1 LEU 310 HD13 0.07 0.08 -0.08 -0.04 0.93 0.96 1z42B1 LEU 310 HD23 0.20 0.03 0.04 -0.04 0.89 1.11 1z42B1 LEU 311 H 0.03 0.23 -0.56 -0.55 8.37 7.52 1z42B1 LEU 311 HA 0.07 0.15 0.61 -0.75 4.35 4.43 1z42B1 LEU 311 HB2 0.05 0.11 0.11 -0.04 1.64 1.86 1z42B1 LEU 311 HB3 0.06 -0.05 -0.01 -0.04 1.64 1.61 1z42B1 LEU 311 HG 0.08 0.04 -0.16 -0.04 1.64 1.56 1z42B1 LEU 311 HD13 0.08 -0.02 -0.05 -0.04 0.93 0.89 1z42B1 LEU 311 HD23 0.16 0.02 -0.11 -0.04 0.89 0.92 1z42B1 ARG 312 H 0.02 0.23 -0.09 -0.55 8.46 8.07 1z42B1 ARG 312 HA 0.02 0.07 0.59 -0.75 4.34 4.27 1z42B1 ARG 312 HB2 0.02 0.05 0.16 -0.04 1.90 2.09 1z42B1 ARG 312 HB3 0.02 -0.05 0.03 -0.04 1.80 1.77 1z42B1 ARG 312 HG2 0.02 -0.02 0.01 -0.04 1.67 1.64 1z42B1 ARG 312 HG3 0.02 0.09 0.03 -0.04 1.67 1.76 1z42B1 ARG 312 HD2 0.02 -0.01 0.00 -0.04 3.22 3.19 1z42B1 ARG 312 HD3 0.02 -0.04 -0.02 -0.04 3.22 3.13 1z42B1 ASP 313 H 0.04 0.54 -0.16 -0.55 8.40 8.28 1z42B1 ASP 313 HA 0.01 0.16 0.75 -0.75 4.63 4.80 1z42B1 ASP 313 HB2 0.07 0.02 -0.14 -0.04 2.71 2.61 1z42B1 ASP 313 HB3 0.14 0.09 0.12 -0.04 2.70 3.00 1z42B1 PRO 314 HA 0.12 0.21 0.45 -0.51 4.44 4.71 1z42B1 PRO 314 HB2 -0.24 -0.02 -0.04 -0.04 2.28 1.93 1z42B1 PRO 314 HB3 0.05 0.05 0.01 -0.04 2.02 2.08 1z42B1 PRO 314 HG2 -0.12 -0.01 -0.01 -0.04 2.03 1.86 1z42B1 PRO 314 HG3 -0.01 0.17 -0.02 -0.04 2.03 2.12 1z42B1 PRO 314 HD2 -0.14 0.03 0.08 -0.04 3.68 3.61 1z42B1 PRO 314 HD3 -0.02 0.25 -0.34 -0.04 3.65 3.49 1z42B1 PHE 315 H 0.15 0.08 -0.44 -0.55 8.34 7.57 1z42B1 PHE 315 HA 0.18 0.33 0.85 -0.75 4.62 5.22 1z42B1 PHE 315 HB2 0.00 -0.02 0.06 -0.04 3.15 3.15 1z42B1 PHE 315 HB3 -0.11 -0.04 0.20 -0.04 3.06 3.06 1z42B1 PHE 315 HD2 0.23 0.06 -0.39 -0.04 7.28 7.14 1z42B1 PHE 315 HE2 0.28 0.14 -0.04 -0.04 7.38 7.71 1z42B1 PHE 315 HZ 0.44 -0.03 -0.06 -0.04 7.32 7.63 1z42B1 PHE 316 H 0.35 0.49 -0.44 -0.55 8.34 8.19 1z42B1 PHE 316 HA 0.06 -0.04 0.32 -0.75 4.62 4.20 1z42B1 PHE 316 HB2 0.07 0.19 0.00 -0.04 3.15 3.37 1z42B1 PHE 316 HB3 0.09 0.06 -0.02 -0.04 3.06 3.15 1z42B1 PHE 316 HD2 0.06 0.04 -0.13 -0.04 7.28 7.21 1z42B1 PHE 316 HE2 0.03 0.06 -0.28 -0.04 7.38 7.15 1z42B1 PHE 316 HZ 0.04 0.01 -0.47 -0.04 7.32 6.85 1z42B1 ALA 317 H 0.20 0.27 -0.32 -0.55 8.40 8.00 1z42B1 ALA 317 HA 0.02 -0.01 0.30 -0.75 4.34 3.90 1z42B1 ALA 317 HB3 0.21 0.08 -0.03 -0.04 1.41 1.64 1z42B1 ARG 318 H -0.16 0.31 -0.23 -0.55 8.46 7.82 1z42B1 ARG 318 HA -0.35 0.08 0.43 -0.75 4.34 3.74 1z42B1 ARG 318 HB2 -1.82 0.04 0.08 -0.04 1.90 0.16 1z42B1 ARG 318 HB3 -0.67 0.12 0.15 -0.04 1.80 1.37 1z42B1 ARG 318 HG2 -0.49 -0.05 -0.30 -0.04 1.67 0.79 1z42B1 ARG 318 HG3 -0.67 0.01 0.03 -0.04 1.67 1.01 1z42B1 ARG 318 HD2 -3.04 -0.01 0.00 -0.04 3.22 0.13 1z42B1 ARG 318 HD3 -0.91 -0.04 -0.03 -0.04 3.22 2.20 1z42B1 THR 319 H -0.18 0.38 -0.08 -0.55 8.28 7.85 1z42B1 THR 319 HA -0.14 0.04 0.42 -0.75 4.39 3.95 1z42B1 THR 319 HB -0.07 0.07 0.13 -0.04 4.32 4.41 1z42B1 THR 319 HG23 0.01 -0.02 -0.05 -0.04 1.22 1.11 1z42B1 ALA 320 H -0.42 0.88 -0.11 -0.55 8.40 8.21 1z42B1 ALA 320 HA -0.16 -0.19 0.45 -0.75 4.34 3.68 1z42B1 ALA 320 HB3 -0.51 0.03 0.00 -0.04 1.41 0.89 1z42B1 ALA 321 H -0.09 0.53 -0.26 -0.55 8.40 8.03 1z42B1 ALA 321 HA -0.07 -0.03 0.29 -0.75 4.34 3.77 1z42B1 ALA 321 HB3 -0.48 0.07 0.00 -0.04 1.41 0.96 1z42B1 LYS 322 H -0.13 0.50 -0.16 -0.55 8.42 8.07 1z42B1 LYS 322 HA -0.07 0.09 0.48 -0.75 4.32 4.06 1z42B1 LYS 322 HB2 -0.09 0.11 0.21 -0.04 1.87 2.05 1z42B1 LYS 322 HB3 -0.06 -0.09 0.03 -0.04 1.79 1.63 1z42B1 LYS 322 HG2 -0.16 0.17 0.09 -0.04 1.46 1.53 1z42B1 LYS 322 HG3 -0.12 -0.07 0.02 -0.04 1.46 1.25 1z42B1 LYS 322 HD2 -0.06 -0.08 0.03 -0.04 1.69 1.55 1z42B1 LYS 322 HD3 -0.08 0.04 0.04 -0.04 1.68 1.64 1z42B1 LYS 322 HE2 -0.10 0.05 0.02 -0.04 2.99 2.92 1z42B1 LYS 322 HE3 -0.09 -0.02 0.01 -0.04 2.99 2.86 1z42B1 GLN 323 H -0.05 0.54 -0.08 -0.55 8.47 8.34 1z42B1 GLN 323 HA -0.01 0.01 0.43 -0.75 4.36 4.04 1z42B1 GLN 323 HB2 0.00 0.05 0.17 -0.04 2.15 2.32 1z42B1 GLN 323 HB3 0.02 -0.13 0.10 -0.04 2.02 1.98 1z42B1 GLN 323 HG2 0.00 -0.04 0.07 -0.04 2.40 2.40 1z42B1 GLN 323 HG3 -0.03 0.50 0.17 -0.04 2.39 2.99 1z42B1 GLN 323 HE21 0.10 0.03 0.07 -0.04 6.97 7.13 1z42B1 GLN 323 HE22 0.04 0.03 0.03 -0.04 7.69 7.75 1z42B1 LEU 324 H 0.01 0.44 -0.47 -0.55 8.37 7.81 1z42B1 LEU 324 HA 0.03 0.06 0.65 -0.75 4.35 4.33 1z42B1 LEU 324 HB2 0.12 0.11 0.05 -0.04 1.64 1.88 1z42B1 LEU 324 HB3 0.08 -0.06 0.09 -0.04 1.64 1.72 1z42B1 LEU 324 HG 0.07 -0.05 -0.17 -0.04 1.64 1.44 1z42B1 LEU 324 HD13 0.14 0.01 -0.10 -0.04 0.93 0.94 1z42B1 LEU 324 HD23 0.05 0.02 -0.21 -0.04 0.89 0.70 1z42B1 ASN 325 H -0.01 0.46 -0.53 -0.55 8.53 7.91 1z42B1 ASN 325 HA -0.02 0.04 0.35 -0.75 4.76 4.38 1z42B1 ASN 325 HB2 0.00 -0.03 -0.09 -0.04 2.88 2.71 1z42B1 ASN 325 HB3 0.01 0.09 -0.01 -0.04 2.79 2.84 1z42B1 ASN 325 HD21 -0.00 -0.07 0.04 -0.04 7.03 6.97 1z42B1 ASN 325 HD22 0.00 -0.00 0.06 -0.04 7.74 7.76 1z42B1 THR 326 H -0.05 0.66 -0.05 -0.55 8.28 8.30 1z42B1 THR 326 HA -0.03 0.13 0.80 -0.75 4.39 4.53 1z42B1 THR 326 HB 0.02 0.11 -0.16 -0.04 4.32 4.24 1z42B1 THR 326 HG23 -0.09 -0.00 -0.18 -0.04 1.22 0.91 1z42B1 GLU 327 H -0.08 0.21 0.15 -0.55 8.60 8.34 1z42B1 GLU 327 HA -0.13 0.18 0.93 -0.75 4.29 4.52 1z42B1 GLU 327 HB2 -0.03 0.05 0.02 -0.04 2.09 2.09 1z42B1 GLU 327 HB3 -0.04 -0.01 -0.15 -0.04 1.99 1.74 1z42B1 GLU 327 HG2 -0.02 -0.03 -0.05 -0.04 2.34 2.19 1z42B1 GLU 327 HG3 -0.03 -0.04 0.07 -0.04 2.34 2.29 1z42B1 ILE 328 H -0.11 0.21 0.14 -0.55 8.25 7.94 1z42B1 ILE 328 HA -0.10 0.23 0.92 -0.75 4.18 4.47 1z42B1 ILE 328 HB -0.08 0.13 0.07 -0.04 1.89 1.97 1z42B1 ILE 328 HG12 -0.16 -0.12 -0.02 -0.04 1.49 1.14 1z42B1 ILE 328 HG13 0.14 0.11 -0.35 -0.04 1.21 1.07 1z42B1 ILE 328 HG23 -0.89 -0.01 -0.19 -0.04 0.93 -0.20 1z42B1 ILE 328 HD13 0.01 0.00 -0.20 -0.04 0.88 0.65 1z42B1 PRO 329 HA -0.01 -0.04 0.48 -0.51 4.44 4.36 1z42B1 PRO 329 HB2 -0.04 0.07 0.03 -0.04 2.28 2.30 1z42B1 PRO 329 HB3 -0.04 -0.01 0.08 -0.04 2.02 2.02 1z42B1 PRO 329 HG2 -0.01 0.07 0.09 -0.04 2.03 2.14 1z42B1 PRO 329 HG3 -0.01 -0.01 0.06 -0.04 2.03 2.02 1z42B1 PRO 329 HD2 0.01 0.16 0.20 -0.04 3.68 4.00 1z42B1 PRO 329 HD3 -0.02 0.15 0.23 -0.04 3.65 3.97 1z42B1 ALA 330 H -0.06 0.03 0.16 -0.55 8.40 7.99 1z42B1 ALA 330 HA -0.55 0.24 0.74 -0.75 4.34 4.01 1z42B1 ALA 330 HB3 -0.27 -0.02 -0.00 -0.04 1.41 1.08 1z42B1 PRO 331 HA -0.35 0.15 0.54 -0.51 4.44 4.27 1z42B1 PRO 331 HB2 -0.65 -0.16 0.09 -0.04 2.28 1.51 1z42B1 PRO 331 HB3 -0.52 0.27 0.23 -0.04 2.02 1.96 1z42B1 PRO 331 HG2 -1.14 -0.24 0.09 -0.04 2.03 0.69 1z42B1 PRO 331 HG3 -1.02 0.18 0.09 -0.04 2.03 1.24 1z42B1 PRO 331 HD2 -2.39 -0.01 0.20 -0.04 3.68 1.45 1z42B1 PRO 331 HD3 -1.14 0.36 0.18 -0.04 3.65 3.01 1z42B1 VAL 332 H -0.23 0.22 0.20 -0.55 8.24 7.89 1z42B1 VAL 332 HA -0.15 0.09 0.34 -0.75 4.13 3.66 1z42B1 VAL 332 HB -0.13 -0.02 0.13 -0.04 2.12 2.06 1z42B1 VAL 332 HG13 -0.07 -0.01 -0.06 -0.04 0.97 0.80 1z42B1 VAL 332 HG23 -0.10 0.03 0.12 -0.04 0.95 0.95 1z42B1 GLN 333 H -0.27 0.12 -0.22 -0.55 8.47 7.55 1z42B1 GLN 333 HA -0.06 0.06 0.38 -0.75 4.36 3.99 1z42B1 GLN 333 HB2 -0.40 0.04 -0.00 -0.04 2.15 1.75 1z42B1 GLN 333 HB3 -0.00 0.00 0.06 -0.04 2.02 2.04 1z42B1 GLN 333 HG2 -0.07 0.02 0.03 -0.04 2.40 2.33 1z42B1 GLN 333 HG3 -0.09 -0.02 0.02 -0.04 2.39 2.26 1z42B1 GLN 333 HE21 -0.13 0.08 0.02 -0.04 6.97 6.91 1z42B1 GLN 333 HE22 -0.09 -0.02 0.01 -0.04 7.69 7.56 1z42B1 TYR 334 H -0.30 0.55 -0.44 -0.55 8.29 7.55 1z42B1 TYR 334 HA -0.08 0.19 0.94 -0.75 4.56 4.87 1z42B1 TYR 334 HB2 -0.86 0.15 0.05 -0.04 3.06 2.35 1z42B1 TYR 334 HB3 -0.22 -0.10 0.16 -0.04 2.98 2.78 1z42B1 TYR 334 HD2 -0.27 0.10 -0.37 -0.04 7.15 6.56 1z42B1 TYR 334 HE2 0.16 0.02 -0.08 -0.04 6.85 6.90 1z42B1 GLU 335 H -0.05 0.50 -0.18 -0.55 8.60 8.32 1z42B1 GLU 335 HA -0.00 0.05 0.37 -0.75 4.29 3.95 1z42B1 GLU 335 HB2 -0.06 0.12 0.14 -0.04 2.09 2.26 1z42B1 GLU 335 HB3 -0.01 -0.02 0.07 -0.04 1.99 1.99 1z42B1 GLU 335 HG2 -0.01 -0.01 0.01 -0.04 2.34 2.28 1z42B1 GLU 335 HG3 0.01 -0.02 -0.06 -0.04 2.34 2.23 1z42B1 ARG 336 H 0.05 0.13 -0.33 -0.55 8.46 7.76 1z42B1 ARG 336 HA 0.05 0.13 0.47 -0.75 4.34 4.23 1z42B1 ARG 336 HB2 0.04 0.02 0.01 -0.04 1.90 1.93 1z42B1 ARG 336 HB3 0.04 0.01 0.08 -0.04 1.80 1.88 1z42B1 ARG 336 HG2 0.02 0.00 -0.01 -0.04 1.67 1.64 1z42B1 ARG 336 HG3 0.02 -0.02 0.01 -0.04 1.67 1.65 1z42B1 ARG 336 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.14 1z42B1 ARG 336 HD3 0.03 0.06 0.00 -0.04 3.22 3.26 1z42B1 GLY 337 H 0.14 0.39 -0.43 -0.55 8.43 7.99 1z42B1 GLY 337 HA2 0.10 0.19 0.97 -0.51 4.01 4.76 1z42B1 GLY 337 HA3 0.16 -0.03 0.24 -0.51 4.01 3.87 1z42B1 TRP 338 H 0.40 0.49 0.09 -0.55 7.97 8.40 1z42B1 TRP 338 HA 0.02 0.08 0.29 -0.75 4.62 4.26 1z42B1 TRP 338 HB2 0.03 0.07 0.06 -0.04 3.23 3.35 1z42B1 TRP 338 HB3 -0.01 0.03 0.05 -0.04 3.23 3.27 1z42B1 TRP 338 HD1 0.06 -0.09 -0.10 -0.04 7.22 7.05 1z42B1 TRP 338 HE1 0.16 -0.03 -0.03 -0.04 10.20 10.26 1z42B1 TRP 338 HE3 -0.06 0.05 -0.06 -0.04 7.59 7.47 1z42B1 TRP 338 HZ2 -1.16 -0.04 -0.00 -0.04 7.44 6.20 1z42B1 TRP 338 HZ3 -0.11 0.13 -0.10 -0.04 7.13 7.01 1z42B1 TRP 338 HH2 -0.26 0.15 -0.12 -0.04 7.19 6.92