============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 2 0.900 15.877 -15.814 1.550 -99.200 -91.000 PHE 7 1.000 11.696 -9.591 -0.785 -99.200 -91.000 PHE 11 1.000 12.706 -6.667 5.648 -99.200 -91.000 HIS 13 0.900 24.411 -2.491 4.006 -99.200 -91.000 PHE 28 1.000 0.394 5.743 -3.032 -99.200 -91.000 HIS 32 0.900 -4.489 8.229 -4.589 -99.200 -91.000 PHE 47 1.000 -2.061 -2.610 1.160 -99.200 -91.000 TYR 52 0.840 -8.824 1.676 6.986 -99.200 -91.000 TYR 63 0.840 -18.884 10.322 -6.711 -99.200 -91.000 PHE 64 1.000 -19.629 10.282 0.140 -99.200 -91.000 HIS 68 0.900 -22.943 -0.961 0.278 -99.200 -91.000 PHE 70 1.000 -14.701 -0.309 -0.864 -99.200 -91.000 PHE 71 1.000 -15.580 -9.829 -1.665 -99.200 -91.000 PHE 77 1.000 -5.135 -14.778 6.359 -99.200 -91.000 PHE 86 1.000 -12.163 -5.966 -5.911 -99.200 -91.000 PHE 88 1.000 -1.958 -9.127 -7.416 -99.200 -91.000 TYR 119 0.840 10.685 0.984 -4.882 -99.200 -91.000 PHE 122 1.000 6.344 6.981 -2.334 -99.200 -91.000 TYR 125 0.840 -0.897 4.810 -8.101 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k2rA9 ARG 1 HA 0.02 -0.06 0.16 -0.75 4.34 3.71 2k2rA9 ARG 1 HB2 0.02 -0.00 -0.06 -0.04 1.90 1.82 2k2rA9 ARG 1 HB3 0.03 -0.00 -0.10 -0.04 1.80 1.69 2k2rA9 ARG 1 HG2 0.01 -0.01 0.02 -0.04 1.67 1.65 2k2rA9 ARG 1 HG3 0.01 0.01 0.02 -0.04 1.67 1.66 2k2rA9 ARG 1 HD2 0.01 0.01 -0.03 -0.04 3.22 3.17 2k2rA9 ARG 1 HD3 0.02 0.00 -0.02 -0.04 3.22 3.17 2k2rA9 HIS 2 H 0.11 0.10 0.01 -0.55 8.41 8.08 2k2rA9 HIS 2 HA -0.03 0.06 0.43 -0.75 4.63 4.34 2k2rA9 HIS 2 HB2 -0.03 -0.00 0.10 -0.04 3.26 3.29 2k2rA9 HIS 2 HB3 -0.01 -0.00 0.19 -0.04 3.20 3.33 2k2rA9 HIS 2 HD2 -0.06 -0.00 -0.03 -0.04 6.97 6.83 2k2rA9 HIS 2 HE1 0.04 -0.06 -0.16 -0.04 7.75 7.53 2k2rA9 GLU 3 H -0.07 0.41 0.26 -0.55 8.60 8.65 2k2rA9 GLU 3 HA 0.07 0.05 0.54 -0.75 4.29 4.20 2k2rA9 GLU 3 HB2 0.03 0.06 0.02 -0.04 2.09 2.15 2k2rA9 GLU 3 HB3 0.03 -0.04 0.12 -0.04 1.99 2.06 2k2rA9 GLU 3 HG2 0.04 0.02 -0.41 -0.04 2.34 1.95 2k2rA9 GLU 3 HG3 0.04 -0.02 -0.04 -0.04 2.34 2.28 2k2rA9 ARG 4 H 0.11 0.17 0.14 -0.55 8.46 8.33 2k2rA9 ARG 4 HA 0.18 -0.06 0.37 -0.75 4.34 4.06 2k2rA9 ARG 4 HB2 0.12 0.02 0.10 -0.04 1.90 2.10 2k2rA9 ARG 4 HB3 0.07 0.01 0.19 -0.04 1.80 2.03 2k2rA9 ARG 4 HG2 0.07 -0.04 -0.07 -0.04 1.67 1.59 2k2rA9 ARG 4 HG3 0.05 0.00 -0.01 -0.04 1.67 1.67 2k2rA9 ARG 4 HD2 0.03 -0.02 0.00 -0.04 3.22 3.19 2k2rA9 ARG 4 HD3 0.01 0.03 -0.43 -0.04 3.22 2.79 2k2rA9 ASP 5 H 0.13 -0.02 0.12 -0.55 8.40 8.07 2k2rA9 ASP 5 HA -0.05 0.27 0.74 -0.75 4.63 4.83 2k2rA9 ASP 5 HB2 0.05 0.21 -0.15 -0.04 2.71 2.78 2k2rA9 ASP 5 HB3 -0.43 -0.19 0.18 -0.04 2.70 2.23 2k2rA9 ALA 6 H -0.56 0.21 0.14 -0.55 8.40 7.64 2k2rA9 ALA 6 HA -0.20 0.16 0.49 -0.75 4.34 4.04 2k2rA9 ALA 6 HB3 -0.44 0.03 0.09 -0.04 1.41 1.05 2k2rA9 PHE 7 H -1.63 0.16 0.02 -0.55 8.34 6.34 2k2rA9 PHE 7 HA 0.26 0.04 0.30 -0.75 4.62 4.48 2k2rA9 PHE 7 HB2 -0.05 0.08 -0.13 -0.04 3.15 3.00 2k2rA9 PHE 7 HB3 -0.05 -0.00 0.06 -0.04 3.06 3.03 2k2rA9 PHE 7 HD2 -0.05 0.04 -0.06 -0.04 7.28 7.17 2k2rA9 PHE 7 HE2 -0.07 0.11 -0.00 -0.04 7.38 7.37 2k2rA9 PHE 7 HZ -0.06 0.10 -0.02 -0.04 7.32 7.29 2k2rA9 ASP 8 H 0.13 0.02 -0.96 -0.55 8.40 7.05 2k2rA9 ASP 8 HA 0.21 0.04 0.27 -0.75 4.63 4.40 2k2rA9 ASP 8 HB2 0.09 0.09 0.04 -0.04 2.71 2.90 2k2rA9 ASP 8 HB3 0.07 0.03 0.05 -0.04 2.70 2.81 2k2rA9 THR 9 H 0.04 0.29 0.01 -0.55 8.28 8.07 2k2rA9 THR 9 HA 0.09 0.07 0.28 -0.75 4.39 4.07 2k2rA9 THR 9 HB 0.00 0.03 0.03 -0.04 4.32 4.34 2k2rA9 THR 9 HG23 0.08 0.01 -0.05 -0.04 1.22 1.22 2k2rA9 LEU 10 H 0.07 0.34 -0.47 -0.55 8.37 7.76 2k2rA9 LEU 10 HA -0.05 0.08 0.38 -0.75 4.35 4.00 2k2rA9 LEU 10 HB2 0.00 0.04 -0.07 -0.04 1.64 1.57 2k2rA9 LEU 10 HB3 0.16 -0.05 0.02 -0.04 1.64 1.74 2k2rA9 LEU 10 HG -0.22 0.02 -0.04 -0.04 1.64 1.36 2k2rA9 LEU 10 HD13 -0.11 0.00 -0.09 -0.04 0.93 0.69 2k2rA9 LEU 10 HD23 -0.07 -0.01 -0.09 -0.04 0.89 0.67 2k2rA9 PHE 11 H 0.38 1.01 0.12 -0.55 8.34 9.30 2k2rA9 PHE 11 HA 0.04 0.04 0.56 -0.75 4.62 4.50 2k2rA9 PHE 11 HB2 0.10 0.17 0.08 -0.04 3.15 3.46 2k2rA9 PHE 11 HB3 0.05 -0.02 0.07 -0.04 3.06 3.12 2k2rA9 PHE 11 HD2 0.08 0.06 0.09 -0.04 7.28 7.47 2k2rA9 PHE 11 HE2 0.06 0.01 0.01 -0.04 7.38 7.43 2k2rA9 PHE 11 HZ 0.02 -0.10 -0.05 -0.04 7.32 7.15 2k2rA9 ASP 12 H 0.16 0.47 -0.28 -0.55 8.40 8.21 2k2rA9 ASP 12 HA 0.11 0.12 0.83 -0.75 4.63 4.94 2k2rA9 ASP 12 HB2 0.10 -0.00 -0.12 -0.04 2.71 2.64 2k2rA9 ASP 12 HB3 0.08 -0.07 0.10 -0.04 2.70 2.77 2k2rA9 HIS 13 H 0.10 0.20 -0.27 -0.55 8.41 7.89 2k2rA9 HIS 13 HA -0.00 0.10 0.66 -0.75 4.63 4.63 2k2rA9 HIS 13 HB2 0.00 -0.04 -0.19 -0.04 3.26 2.99 2k2rA9 HIS 13 HB3 -0.01 0.11 0.14 -0.04 3.20 3.39 2k2rA9 HIS 13 HD2 -0.02 -0.02 0.06 -0.04 6.97 6.94 2k2rA9 HIS 13 HE1 -0.01 -0.02 0.05 -0.04 7.75 7.73 2k2rA9 ALA 14 H -0.03 0.12 -0.10 -0.55 8.40 7.84 2k2rA9 ALA 14 HA -0.15 0.00 0.48 -0.75 4.34 3.91 2k2rA9 ALA 14 HB3 -0.12 0.01 0.15 -0.04 1.41 1.41 2k2rA9 PRO 15 HA -0.17 0.15 0.51 -0.51 4.44 4.41 2k2rA9 PRO 15 HB2 -0.05 0.03 -0.00 -0.04 2.28 2.22 2k2rA9 PRO 15 HB3 -0.04 0.08 0.13 -0.04 2.02 2.14 2k2rA9 PRO 15 HG2 -0.03 0.06 0.03 -0.04 2.03 2.04 2k2rA9 PRO 15 HG3 -0.02 0.12 0.02 -0.04 2.03 2.12 2k2rA9 PRO 15 HD2 -0.08 0.09 0.13 -0.04 3.68 3.78 2k2rA9 PRO 15 HD3 -0.06 0.12 0.04 -0.04 3.65 3.71 2k2rA9 ASP 16 H -0.09 0.10 -0.31 -0.55 8.40 7.56 2k2rA9 ASP 16 HA -0.06 0.18 0.65 -0.75 4.63 4.65 2k2rA9 ASP 16 HB2 -0.07 -0.02 0.11 -0.04 2.71 2.69 2k2rA9 ASP 16 HB3 -0.05 0.05 0.00 -0.04 2.70 2.66 2k2rA9 LYS 17 H -0.10 0.16 -0.01 -0.55 8.42 7.92 2k2rA9 LYS 17 HA -0.07 0.06 0.44 -0.75 4.32 4.00 2k2rA9 LYS 17 HB2 -0.10 0.11 0.08 -0.04 1.87 1.92 2k2rA9 LYS 17 HB3 -0.08 0.03 0.05 -0.04 1.79 1.75 2k2rA9 LYS 17 HG2 -0.06 0.02 0.03 -0.04 1.46 1.40 2k2rA9 LYS 17 HG3 -0.09 -0.06 0.10 -0.04 1.46 1.38 2k2rA9 LYS 17 HD2 -0.08 0.05 0.03 -0.04 1.69 1.65 2k2rA9 LYS 17 HD3 -0.06 0.02 0.01 -0.04 1.68 1.61 2k2rA9 LYS 17 HE2 -0.06 -0.02 0.02 -0.04 2.99 2.89 2k2rA9 LYS 17 HE3 -0.09 0.03 0.05 -0.04 2.99 2.94 2k2rA9 LEU 18 H -0.14 0.25 -0.52 -0.55 8.37 7.42 2k2rA9 LEU 18 HA -0.17 0.02 0.31 -0.75 4.35 3.75 2k2rA9 LEU 18 HB2 -0.28 0.20 0.14 -0.04 1.64 1.67 2k2rA9 LEU 18 HB3 -0.22 0.05 -0.04 -0.04 1.64 1.39 2k2rA9 LEU 18 HG -0.53 -0.01 -0.05 -0.04 1.64 1.01 2k2rA9 LEU 18 HD13 -1.62 -0.01 -0.06 -0.04 0.93 -0.80 2k2rA9 LEU 18 HD23 -0.20 -0.03 -0.04 -0.04 0.89 0.58 2k2rA9 ASN 19 H -0.09 0.31 -0.51 -0.55 8.53 7.70 2k2rA9 ASN 19 HA -0.04 0.02 0.49 -0.75 4.76 4.48 2k2rA9 ASN 19 HB2 -0.04 0.04 0.15 -0.04 2.88 2.99 2k2rA9 ASN 19 HB3 -0.04 0.11 0.16 -0.04 2.79 2.98 2k2rA9 ASN 19 HD21 -0.02 0.03 -0.05 -0.04 7.03 6.94 2k2rA9 ASN 19 HD22 -0.01 -0.00 -0.02 -0.04 7.74 7.66 2k2rA9 VAL 20 H -0.05 0.35 -0.01 -0.55 8.24 7.97 2k2rA9 VAL 20 HA -0.03 0.04 0.42 -0.75 4.13 3.81 2k2rA9 VAL 20 HB -0.05 0.01 0.13 -0.04 2.12 2.17 2k2rA9 VAL 20 HG13 -0.03 0.00 -0.05 -0.04 0.97 0.85 2k2rA9 VAL 20 HG23 -0.03 0.04 0.03 -0.04 0.95 0.94 2k2rA9 VAL 21 H -0.07 0.92 -0.22 -0.55 8.24 8.32 2k2rA9 VAL 21 HA -0.09 0.04 0.40 -0.75 4.13 3.73 2k2rA9 VAL 21 HB -0.08 0.08 0.10 -0.04 2.12 2.18 2k2rA9 VAL 21 HG13 -0.06 -0.02 -0.12 -0.04 0.97 0.73 2k2rA9 VAL 21 HG23 -0.08 -0.02 -0.07 -0.04 0.95 0.74 2k2rA9 LYS 22 H -0.04 0.47 -0.17 -0.55 8.42 8.13 2k2rA9 LYS 22 HA 0.00 0.01 0.44 -0.75 4.32 4.01 2k2rA9 LYS 22 HB2 0.01 -0.02 0.12 -0.04 1.87 1.95 2k2rA9 LYS 22 HB3 -0.01 0.19 0.23 -0.04 1.79 2.16 2k2rA9 LYS 22 HG2 0.02 -0.02 -0.34 -0.04 1.46 1.09 2k2rA9 LYS 22 HG3 0.03 -0.13 0.01 -0.04 1.46 1.33 2k2rA9 LYS 22 HD2 0.02 -0.12 0.04 -0.04 1.69 1.59 2k2rA9 LYS 22 HD3 0.01 0.03 0.05 -0.04 1.68 1.74 2k2rA9 LYS 22 HE2 0.00 0.06 0.02 -0.04 2.99 3.03 2k2rA9 LYS 22 HE3 0.01 0.03 0.01 -0.04 2.99 2.99 2k2rA9 LYS 23 H -0.01 0.49 -0.14 -0.55 8.42 8.20 2k2rA9 LYS 23 HA 0.01 -0.03 0.38 -0.75 4.32 3.93 2k2rA9 LYS 23 HB2 -0.01 0.14 0.13 -0.04 1.87 2.10 2k2rA9 LYS 23 HB3 0.01 -0.02 0.08 -0.04 1.79 1.81 2k2rA9 LYS 23 HG2 0.00 -0.06 0.08 -0.04 1.46 1.44 2k2rA9 LYS 23 HG3 -0.01 0.25 0.10 -0.04 1.46 1.76 2k2rA9 LYS 23 HD2 0.00 -0.00 0.03 -0.04 1.69 1.68 2k2rA9 LYS 23 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.62 2k2rA9 LYS 23 HE2 -0.01 -0.02 -0.12 -0.04 2.99 2.79 2k2rA9 LYS 23 HE3 -0.01 0.03 0.01 -0.04 2.99 2.97 2k2rA9 THR 24 H -0.04 0.38 -0.61 -0.55 8.28 7.47 2k2rA9 THR 24 HA 0.04 0.06 0.61 -0.75 4.39 4.36 2k2rA9 THR 24 HB -0.22 0.09 0.13 -0.04 4.32 4.28 2k2rA9 THR 24 HG23 -0.19 -0.01 -0.01 -0.04 1.22 0.97 2k2rA9 LEU 25 H -0.03 0.50 -0.02 -0.55 8.37 8.27 2k2rA9 LEU 25 HA 0.25 0.05 0.41 -0.75 4.35 4.31 2k2rA9 LEU 25 HB2 0.06 0.11 0.21 -0.04 1.64 1.98 2k2rA9 LEU 25 HB3 0.16 -0.07 0.05 -0.04 1.64 1.73 2k2rA9 LEU 25 HG -0.14 0.18 0.07 -0.04 1.64 1.71 2k2rA9 LEU 25 HD13 0.02 -0.03 -0.06 -0.04 0.93 0.82 2k2rA9 LEU 25 HD23 -0.07 -0.01 -0.11 -0.04 0.89 0.66 2k2rA9 ILE 26 H 0.08 0.43 -0.43 -0.55 8.25 7.78 2k2rA9 ILE 26 HA 0.07 -0.08 0.30 -0.75 4.18 3.73 2k2rA9 ILE 26 HB 0.04 0.30 0.13 -0.04 1.89 2.32 2k2rA9 ILE 26 HG12 0.04 -0.21 -0.14 -0.04 1.49 1.14 2k2rA9 ILE 26 HG13 0.04 0.27 -0.05 -0.04 1.21 1.43 2k2rA9 ILE 26 HG23 0.01 -0.04 -0.25 -0.04 0.93 0.61 2k2rA9 ILE 26 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.81 2k2rA9 THR 27 H 0.10 0.40 -0.17 -0.55 8.28 8.06 2k2rA9 THR 27 HA 0.06 -0.03 0.29 -0.75 4.39 3.96 2k2rA9 THR 27 HB 0.20 0.22 0.19 -0.04 4.32 4.89 2k2rA9 THR 27 HG23 0.12 -0.01 -0.10 -0.04 1.22 1.19 2k2rA9 PHE 28 H 0.41 0.37 -0.44 -0.55 8.34 8.13 2k2rA9 PHE 28 HA -0.08 0.07 0.39 -0.75 4.62 4.25 2k2rA9 PHE 28 HB2 -0.33 0.02 0.07 -0.04 3.15 2.87 2k2rA9 PHE 28 HB3 0.27 0.10 0.18 -0.04 3.06 3.56 2k2rA9 PHE 28 HD2 -0.13 0.04 -0.01 -0.04 7.28 7.14 2k2rA9 PHE 28 HE2 -0.29 0.05 -0.07 -0.04 7.38 7.02 2k2rA9 PHE 28 HZ -0.87 0.02 -0.10 -0.04 7.32 6.33 2k2rA9 VAL 29 H -0.06 0.47 0.00 -0.55 8.24 8.11 2k2rA9 VAL 29 HA -0.72 0.05 0.45 -0.75 4.13 3.17 2k2rA9 VAL 29 HB -0.08 -0.01 0.07 -0.04 2.12 2.06 2k2rA9 VAL 29 HG13 -0.14 -0.03 -0.03 -0.04 0.97 0.74 2k2rA9 VAL 29 HG23 -0.02 0.08 0.05 -0.04 0.95 1.01 2k2rA9 ASN 30 H -0.06 0.82 -0.13 -0.55 8.53 8.61 2k2rA9 ASN 30 HA -0.05 -0.12 0.29 -0.75 4.76 4.13 2k2rA9 ASN 30 HB2 -0.00 0.05 -0.08 -0.04 2.88 2.81 2k2rA9 ASN 30 HB3 -0.00 0.15 -0.04 -0.04 2.79 2.86 2k2rA9 ASN 30 HD21 -0.01 0.04 0.06 -0.04 7.03 7.09 2k2rA9 ASN 30 HD22 0.00 0.06 -0.02 -0.04 7.74 7.74 2k2rA9 LYS 31 H -0.11 0.38 -0.86 -0.55 8.42 7.27 2k2rA9 LYS 31 HA 0.00 0.04 0.52 -0.75 4.32 4.13 2k2rA9 LYS 31 HB2 -0.00 0.07 0.13 -0.04 1.87 2.03 2k2rA9 LYS 31 HB3 -0.07 0.13 0.20 -0.04 1.79 2.00 2k2rA9 LYS 31 HG2 0.08 -0.01 -0.14 -0.04 1.46 1.34 2k2rA9 LYS 31 HG3 0.03 -0.05 0.02 -0.04 1.46 1.42 2k2rA9 LYS 31 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.62 2k2rA9 LYS 31 HD3 0.05 0.06 -0.03 -0.04 1.68 1.72 2k2rA9 LYS 31 HE2 0.03 -0.04 -0.03 -0.04 2.99 2.91 2k2rA9 LYS 31 HE3 0.03 0.03 -0.05 -0.04 2.99 2.96 2k2rA9 HIS 32 H -0.12 0.39 0.10 -0.55 8.41 8.22 2k2rA9 HIS 32 HA -0.07 0.11 0.36 -0.75 4.63 4.28 2k2rA9 HIS 32 HB2 -0.33 0.02 0.24 -0.04 3.26 3.15 2k2rA9 HIS 32 HB3 -0.16 -0.03 0.04 -0.04 3.20 3.01 2k2rA9 HIS 32 HD2 -0.00 -0.05 -0.10 -0.04 6.97 6.77 2k2rA9 HIS 32 HE1 0.31 -0.02 -0.06 -0.04 7.75 7.94 2k2rA9 LEU 33 H -0.04 0.68 -0.31 -0.55 8.37 8.15 2k2rA9 LEU 33 HA -0.03 0.05 0.41 -0.75 4.35 4.04 2k2rA9 LEU 33 HB2 -0.05 0.07 -0.01 -0.04 1.64 1.61 2k2rA9 LEU 33 HB3 -0.03 -0.12 -0.20 -0.04 1.64 1.24 2k2rA9 LEU 33 HG -0.05 0.06 -0.12 -0.04 1.64 1.49 2k2rA9 LEU 33 HD13 -0.06 -0.05 -0.23 -0.04 0.93 0.55 2k2rA9 LEU 33 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.75 2k2rA9 ASN 34 H -0.02 0.81 -0.17 -0.55 8.53 8.60 2k2rA9 ASN 34 HA -0.01 -0.22 0.40 -0.75 4.76 4.18 2k2rA9 ASN 34 HB2 0.00 0.11 0.28 -0.04 2.88 3.22 2k2rA9 ASN 34 HB3 0.00 -0.07 0.09 -0.04 2.79 2.77 2k2rA9 ASN 34 HD21 -0.01 -0.06 0.14 -0.04 7.03 7.06 2k2rA9 ASN 34 HD22 -0.00 -0.06 0.09 -0.04 7.74 7.72 2k2rA9 LYS 35 H -0.01 0.25 -1.06 -0.55 8.42 7.05 2k2rA9 LYS 35 HA -0.01 0.01 0.40 -0.75 4.32 3.96 2k2rA9 LYS 35 HB2 -0.03 0.21 0.17 -0.04 1.87 2.18 2k2rA9 LYS 35 HB3 -0.05 -0.07 0.12 -0.04 1.79 1.75 2k2rA9 LYS 35 HG2 -0.05 0.13 0.09 -0.04 1.46 1.59 2k2rA9 LYS 35 HG3 -0.02 -0.08 0.06 -0.04 1.46 1.39 2k2rA9 LYS 35 HD2 0.01 -0.08 0.01 -0.04 1.69 1.59 2k2rA9 LYS 35 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 2k2rA9 LYS 35 HE2 0.09 -0.05 -0.15 -0.04 2.99 2.83 2k2rA9 LYS 35 HE3 -0.04 0.07 0.01 -0.04 2.99 2.98 2k2rA9 LEU 36 H -0.04 0.27 0.01 -0.55 8.37 8.06 2k2rA9 LEU 36 HA -0.03 0.05 0.46 -0.75 4.35 4.07 2k2rA9 LEU 36 HB2 -0.09 -0.04 0.12 -0.04 1.64 1.59 2k2rA9 LEU 36 HB3 -0.06 0.01 0.03 -0.04 1.64 1.58 2k2rA9 LEU 36 HG -0.05 0.05 0.01 -0.04 1.64 1.61 2k2rA9 LEU 36 HD13 -0.03 -0.00 0.09 -0.04 0.93 0.95 2k2rA9 LEU 36 HD23 -0.18 -0.03 0.02 -0.04 0.89 0.65 2k2rA9 ASN 37 H -0.02 0.07 -1.51 -0.55 8.53 6.53 2k2rA9 ASN 37 HA -0.01 0.01 0.37 -0.75 4.76 4.38 2k2rA9 ASN 37 HB2 -0.00 -0.10 0.08 -0.04 2.88 2.82 2k2rA9 ASN 37 HB3 -0.00 0.06 -0.37 -0.04 2.79 2.44 2k2rA9 ASN 37 HD21 0.00 -0.03 -0.04 -0.04 7.03 6.91 2k2rA9 ASN 37 HD22 0.00 -0.10 0.09 -0.04 7.74 7.69 2k2rA9 LEU 38 H -0.01 0.11 -0.19 -0.55 8.37 7.73 2k2rA9 LEU 38 HA -0.01 0.18 0.59 -0.75 4.35 4.35 2k2rA9 LEU 38 HB2 -0.01 -0.03 -0.20 -0.04 1.64 1.36 2k2rA9 LEU 38 HB3 -0.01 -0.25 0.06 -0.04 1.64 1.40 2k2rA9 LEU 38 HG -0.00 0.27 -0.16 -0.04 1.64 1.71 2k2rA9 LEU 38 HD13 -0.02 -0.03 -0.45 -0.04 0.93 0.39 2k2rA9 LEU 38 HD23 0.03 -0.03 -0.06 -0.04 0.89 0.79 2k2rA9 GLU 39 H -0.03 0.16 -0.03 -0.55 8.60 8.16 2k2rA9 GLU 39 HA -0.03 0.06 0.51 -0.75 4.29 4.08 2k2rA9 GLU 39 HB2 -0.01 0.19 -0.27 -0.04 2.09 1.95 2k2rA9 GLU 39 HB3 -0.02 -0.06 -0.03 -0.04 1.99 1.84 2k2rA9 GLU 39 HG2 -0.02 0.02 -0.25 -0.04 2.34 2.04 2k2rA9 GLU 39 HG3 -0.01 0.02 0.06 -0.04 2.34 2.37 2k2rA9 VAL 40 H -0.04 0.16 0.07 -0.55 8.24 7.89 2k2rA9 VAL 40 HA -0.13 0.15 0.74 -0.75 4.13 4.14 2k2rA9 VAL 40 HB -0.11 0.05 -0.08 -0.04 2.12 1.95 2k2rA9 VAL 40 HG13 -0.04 0.02 -0.07 -0.04 0.97 0.84 2k2rA9 VAL 40 HG23 -0.06 -0.03 -0.19 -0.04 0.95 0.63 2k2rA9 THR 41 H -0.08 -0.06 0.11 -0.55 8.28 7.70 2k2rA9 THR 41 HA -0.01 0.21 0.72 -0.75 4.39 4.56 2k2rA9 THR 41 HB -0.03 -0.02 -0.06 -0.04 4.32 4.17 2k2rA9 THR 41 HG23 -0.01 0.01 0.02 -0.04 1.22 1.20 2k2rA9 GLU 42 H -0.05 -0.00 0.06 -0.55 8.60 8.07 2k2rA9 GLU 42 HA 0.02 0.22 0.86 -0.75 4.29 4.63 2k2rA9 GLU 42 HB2 -0.01 0.04 0.13 -0.04 2.09 2.21 2k2rA9 GLU 42 HB3 0.03 -0.15 0.09 -0.04 1.99 1.91 2k2rA9 GLU 42 HG2 -0.01 -0.01 -0.25 -0.04 2.34 2.03 2k2rA9 GLU 42 HG3 0.01 0.07 -0.02 -0.04 2.34 2.35 2k2rA9 LEU 43 H 0.04 0.34 -0.13 -0.55 8.37 8.07 2k2rA9 LEU 43 HA 0.13 0.07 0.27 -0.75 4.35 4.06 2k2rA9 LEU 43 HB2 0.10 0.06 -0.06 -0.04 1.64 1.69 2k2rA9 LEU 43 HB3 0.07 -0.01 0.05 -0.04 1.64 1.70 2k2rA9 LEU 43 HG 0.10 0.05 -0.10 -0.04 1.64 1.65 2k2rA9 LEU 43 HD13 0.03 -0.03 -0.33 -0.04 0.93 0.56 2k2rA9 LEU 43 HD23 0.28 0.00 -0.09 -0.04 0.89 1.04 2k2rA9 GLU 44 H 0.06 0.08 -0.21 -0.55 8.60 7.99 2k2rA9 GLU 44 HA 0.06 0.12 0.29 -0.75 4.29 4.00 2k2rA9 GLU 44 HB2 0.06 0.01 0.02 -0.04 2.09 2.13 2k2rA9 GLU 44 HB3 0.05 0.22 -0.13 -0.04 1.99 2.08 2k2rA9 GLU 44 HG2 0.04 -0.02 0.04 -0.04 2.34 2.35 2k2rA9 GLU 44 HG3 0.04 -0.14 0.03 -0.04 2.34 2.23 2k2rA9 THR 45 H 0.08 0.08 -0.16 -0.55 8.28 7.73 2k2rA9 THR 45 HA 0.12 0.10 0.53 -0.75 4.39 4.38 2k2rA9 THR 45 HB 0.08 0.05 0.15 -0.04 4.32 4.56 2k2rA9 THR 45 HG23 0.05 0.01 0.05 -0.04 1.22 1.28 2k2rA9 GLN 46 H 0.18 0.39 -0.81 -0.55 8.47 7.68 2k2rA9 GLN 46 HA 0.13 0.06 0.44 -0.75 4.36 4.23 2k2rA9 GLN 46 HB2 0.21 0.22 0.14 -0.04 2.15 2.68 2k2rA9 GLN 46 HB3 0.04 -0.07 -0.03 -0.04 2.02 1.92 2k2rA9 GLN 46 HG2 -0.06 0.02 -0.09 -0.04 2.40 2.23 2k2rA9 GLN 46 HG3 -0.01 -0.14 -0.35 -0.04 2.39 1.85 2k2rA9 GLN 46 HE21 -0.71 0.04 -0.03 -0.04 6.97 6.23 2k2rA9 GLN 46 HE22 -1.64 0.04 -0.02 -0.04 7.69 6.03 2k2rA9 PHE 47 H 0.41 0.49 -0.28 -0.55 8.34 8.41 2k2rA9 PHE 47 HA 0.09 0.05 0.77 -0.75 4.62 4.78 2k2rA9 PHE 47 HB2 0.07 0.26 0.00 -0.04 3.15 3.44 2k2rA9 PHE 47 HB3 0.07 -0.09 -0.01 -0.04 3.06 2.99 2k2rA9 PHE 47 HD2 0.07 0.05 -0.03 -0.04 7.28 7.33 2k2rA9 PHE 47 HE2 0.07 0.02 -0.07 -0.04 7.38 7.35 2k2rA9 PHE 47 HZ 0.07 0.05 -0.07 -0.04 7.32 7.33 2k2rA9 ALA 48 H 0.22 0.14 -0.45 -0.55 8.40 7.76 2k2rA9 ALA 48 HA 0.16 0.01 0.46 -0.75 4.34 4.22 2k2rA9 ALA 48 HB3 0.13 0.08 0.25 -0.04 1.41 1.82 2k2rA9 ASP 49 H 0.11 -0.03 -1.66 -0.55 8.40 6.28 2k2rA9 ASP 49 HA 0.05 0.08 0.45 -0.75 4.63 4.46 2k2rA9 ASP 49 HB2 0.13 0.12 -0.53 -0.04 2.71 2.38 2k2rA9 ASP 49 HB3 0.02 -0.22 -0.05 -0.04 2.70 2.41 2k2rA9 GLY 50 H 0.04 -0.06 0.01 -0.55 8.43 7.87 2k2rA9 GLY 50 HA2 -0.17 0.01 0.38 -0.51 4.01 3.72 2k2rA9 GLY 50 HA3 0.00 0.07 0.27 -0.51 4.01 3.84 2k2rA9 VAL 51 H -0.06 -0.03 -1.19 -0.55 8.24 6.41 2k2rA9 VAL 51 HA 0.15 0.17 0.59 -0.75 4.13 4.28 2k2rA9 VAL 51 HB -0.58 -0.15 0.13 -0.04 2.12 1.49 2k2rA9 VAL 51 HG13 -0.08 0.02 -0.05 -0.04 0.97 0.82 2k2rA9 VAL 51 HG23 -0.04 0.03 0.11 -0.04 0.95 1.01 2k2rA9 TYR 52 H -0.46 0.16 0.00 -0.55 8.29 7.45 2k2rA9 TYR 52 HA -0.05 0.11 0.30 -0.75 4.56 4.17 2k2rA9 TYR 52 HB2 -0.10 0.05 -0.03 -0.04 3.06 2.94 2k2rA9 TYR 52 HB3 -0.07 0.02 0.05 -0.04 2.98 2.94 2k2rA9 TYR 52 HD2 -0.02 0.07 0.03 -0.04 7.15 7.19 2k2rA9 TYR 52 HE2 0.01 0.05 -0.02 -0.04 6.85 6.85 2k2rA9 LEU 53 H -0.13 -0.06 -1.56 -0.55 8.37 6.06 2k2rA9 LEU 53 HA -0.23 0.09 0.49 -0.75 4.35 3.94 2k2rA9 LEU 53 HB2 -0.48 -0.10 -0.02 -0.04 1.64 1.01 2k2rA9 LEU 53 HB3 -0.23 0.25 0.16 -0.04 1.64 1.78 2k2rA9 LEU 53 HG -0.19 0.02 -0.12 -0.04 1.64 1.31 2k2rA9 LEU 53 HD13 -0.37 -0.00 -0.04 -0.04 0.93 0.47 2k2rA9 LEU 53 HD23 -0.19 0.00 0.02 -0.04 0.89 0.68 2k2rA9 VAL 54 H -0.31 0.49 0.17 -0.55 8.24 8.05 2k2rA9 VAL 54 HA -0.38 0.00 0.40 -0.75 4.13 3.41 2k2rA9 VAL 54 HB -2.13 0.09 0.12 -0.04 2.12 0.17 2k2rA9 VAL 54 HG13 -0.71 -0.01 0.02 -0.04 0.97 0.22 2k2rA9 VAL 54 HG23 -0.29 0.01 0.17 -0.04 0.95 0.81 2k2rA9 LEU 55 H -0.28 0.27 -0.78 -0.55 8.37 7.03 2k2rA9 LEU 55 HA -0.16 0.03 0.37 -0.75 4.35 3.84 2k2rA9 LEU 55 HB2 -0.06 -0.00 0.01 -0.04 1.64 1.55 2k2rA9 LEU 55 HB3 -0.04 0.01 -0.06 -0.04 1.64 1.51 2k2rA9 LEU 55 HG 0.02 0.01 -0.05 -0.04 1.64 1.58 2k2rA9 LEU 55 HD13 0.03 0.00 -0.15 -0.04 0.93 0.77 2k2rA9 LEU 55 HD23 -0.04 0.01 -0.00 -0.04 0.89 0.82 2k2rA9 LEU 56 H -0.12 0.35 -0.16 -0.55 8.37 7.90 2k2rA9 LEU 56 HA -0.01 -0.02 0.29 -0.75 4.35 3.87 2k2rA9 LEU 56 HB2 -0.11 -0.03 0.17 -0.04 1.64 1.63 2k2rA9 LEU 56 HB3 -0.08 0.14 0.21 -0.04 1.64 1.86 2k2rA9 LEU 56 HG 0.21 0.06 -0.31 -0.04 1.64 1.56 2k2rA9 LEU 56 HD13 -0.50 -0.01 0.01 -0.04 0.93 0.38 2k2rA9 LEU 56 HD23 -0.04 -0.02 -0.06 -0.04 0.89 0.73 2k2rA9 MET 57 H -0.09 0.32 -0.23 -0.55 8.47 7.93 2k2rA9 MET 57 HA 0.05 0.04 0.34 -0.75 4.52 4.20 2k2rA9 MET 57 HB2 -0.14 0.13 0.15 -0.04 2.15 2.24 2k2rA9 MET 57 HB3 -0.05 -0.02 -0.00 -0.04 2.03 1.92 2k2rA9 MET 57 HG2 -0.07 -0.00 0.03 -0.04 2.63 2.54 2k2rA9 MET 57 HG3 -0.14 -0.06 0.01 -0.04 2.56 2.33 2k2rA9 MET 57 HE3 -0.05 -0.00 -0.05 -0.04 2.10 1.96 2k2rA9 GLY 58 H -0.12 0.48 -0.10 -0.55 8.43 8.14 2k2rA9 GLY 58 HA2 -0.03 -0.02 0.43 -0.51 4.01 3.88 2k2rA9 GLY 58 HA3 -0.05 0.02 0.34 -0.51 4.01 3.81 2k2rA9 LEU 59 H -0.12 0.64 -0.02 -0.55 8.37 8.33 2k2rA9 LEU 59 HA -0.11 -0.08 0.41 -0.75 4.35 3.81 2k2rA9 LEU 59 HB2 -0.19 -0.01 0.10 -0.04 1.64 1.51 2k2rA9 LEU 59 HB3 -0.12 0.06 0.26 -0.04 1.64 1.80 2k2rA9 LEU 59 HG -0.10 0.03 0.14 -0.04 1.64 1.68 2k2rA9 LEU 59 HD13 -0.05 -0.08 -0.35 -0.04 0.93 0.41 2k2rA9 LEU 59 HD23 -0.09 -0.07 0.11 -0.04 0.89 0.81 2k2rA9 LEU 60 H -0.28 0.29 -0.81 -0.55 8.37 7.02 2k2rA9 LEU 60 HA -0.56 -0.06 0.40 -0.75 4.35 3.39 2k2rA9 LEU 60 HB2 -0.08 -0.00 0.16 -0.04 1.64 1.67 2k2rA9 LEU 60 HB3 -0.04 -0.00 0.21 -0.04 1.64 1.77 2k2rA9 LEU 60 HG 0.26 0.05 -0.00 -0.04 1.64 1.91 2k2rA9 LEU 60 HD13 0.23 -0.02 -0.03 -0.04 0.93 1.07 2k2rA9 LEU 60 HD23 0.00 -0.03 -0.18 -0.04 0.89 0.64 2k2rA9 GLU 61 H -0.07 0.31 0.09 -0.55 8.60 8.38 2k2rA9 GLU 61 HA -0.02 -0.04 0.37 -0.75 4.29 3.84 2k2rA9 GLU 61 HB2 -0.01 -0.03 0.15 -0.04 2.09 2.16 2k2rA9 GLU 61 HB3 0.02 -0.04 0.04 -0.04 1.99 1.97 2k2rA9 GLU 61 HG2 0.01 0.04 -0.13 -0.04 2.34 2.21 2k2rA9 GLU 61 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.30 2k2rA9 GLY 62 H -0.02 0.51 -0.19 -0.55 8.43 8.18 2k2rA9 GLY 62 HA2 -0.01 0.03 0.29 -0.51 4.01 3.81 2k2rA9 GLY 62 HA3 0.01 0.13 0.78 -0.51 4.01 4.42 2k2rA9 TYR 63 H 0.06 0.21 0.07 -0.55 8.29 8.08 2k2rA9 TYR 63 HA 0.04 0.14 0.55 -0.75 4.56 4.54 2k2rA9 TYR 63 HB2 0.02 0.14 -0.27 -0.04 3.06 2.91 2k2rA9 TYR 63 HB3 0.01 -0.03 -0.19 -0.04 2.98 2.73 2k2rA9 TYR 63 HD2 0.05 0.08 -0.12 -0.04 7.15 7.12 2k2rA9 TYR 63 HE2 0.08 0.03 0.02 -0.04 6.85 6.94 2k2rA9 PHE 64 H -2.14 0.13 0.05 -0.55 8.34 5.83 2k2rA9 PHE 64 HA -0.25 0.11 0.50 -0.75 4.62 4.23 2k2rA9 PHE 64 HB2 -0.58 -0.00 0.09 -0.04 3.15 2.62 2k2rA9 PHE 64 HB3 -0.60 -0.04 0.15 -0.04 3.06 2.53 2k2rA9 PHE 64 HD2 -0.11 -0.04 -0.12 -0.04 7.28 6.97 2k2rA9 PHE 64 HE2 -0.06 -0.04 -0.06 -0.04 7.38 7.18 2k2rA9 PHE 64 HZ -0.04 -0.03 -0.05 -0.04 7.32 7.16 2k2rA9 VAL 65 H -0.29 0.26 0.19 -0.55 8.24 7.85 2k2rA9 VAL 65 HA 0.04 -0.02 0.30 -0.75 4.13 3.70 2k2rA9 VAL 65 HB -0.03 0.01 0.06 -0.04 2.12 2.11 2k2rA9 VAL 65 HG13 -0.09 0.01 0.09 -0.04 0.97 0.94 2k2rA9 VAL 65 HG23 -0.30 -0.01 0.10 -0.04 0.95 0.69 2k2rA9 PRO 66 HA 0.14 0.08 0.31 -0.51 4.44 4.46 2k2rA9 PRO 66 HB2 0.01 -0.15 -0.01 -0.04 2.28 2.10 2k2rA9 PRO 66 HB3 0.06 0.02 0.13 -0.04 2.02 2.20 2k2rA9 PRO 66 HG2 0.16 -0.02 0.05 -0.04 2.03 2.17 2k2rA9 PRO 66 HG3 0.19 0.07 0.09 -0.04 2.03 2.33 2k2rA9 PRO 66 HD2 0.17 0.02 0.15 -0.04 3.68 3.98 2k2rA9 PRO 66 HD3 0.25 0.29 0.20 -0.04 3.65 4.34 2k2rA9 LEU 67 H -0.15 0.06 0.12 -0.55 8.37 7.86 2k2rA9 LEU 67 HA -0.09 0.23 0.66 -0.75 4.35 4.40 2k2rA9 LEU 67 HB2 -0.08 0.01 0.10 -0.04 1.64 1.63 2k2rA9 LEU 67 HB3 -0.24 -0.05 0.08 -0.04 1.64 1.38 2k2rA9 LEU 67 HG -0.02 -0.02 -0.01 -0.04 1.64 1.54 2k2rA9 LEU 67 HD13 -0.06 0.00 -0.11 -0.04 0.93 0.72 2k2rA9 LEU 67 HD23 -0.02 0.02 -0.00 -0.04 0.89 0.85 2k2rA9 HIS 68 H -0.74 0.06 -0.01 -0.55 8.41 7.18 2k2rA9 HIS 68 HA -0.52 0.27 0.70 -0.75 4.63 4.32 2k2rA9 HIS 68 HB2 -0.16 0.05 0.09 -0.04 3.26 3.21 2k2rA9 HIS 68 HB3 -0.15 -0.01 -0.08 -0.04 3.20 2.92 2k2rA9 HIS 68 HD2 -0.05 0.00 -0.01 -0.04 6.97 6.87 2k2rA9 HIS 68 HE1 -0.02 0.02 -0.04 -0.04 7.75 7.66 2k2rA9 SER 69 H -0.30 0.16 -0.38 -0.55 8.46 7.40 2k2rA9 SER 69 HA 0.12 0.08 0.47 -0.75 4.49 4.40 2k2rA9 SER 69 HB2 0.22 -0.02 -0.01 -0.04 3.95 4.10 2k2rA9 SER 69 HB3 0.34 0.04 -0.12 -0.04 3.93 4.15 2k2rA9 PHE 70 H -0.58 -0.02 -0.25 -0.55 8.34 6.94 2k2rA9 PHE 70 HA 0.15 0.15 0.62 -0.75 4.62 4.78 2k2rA9 PHE 70 HB2 0.31 -0.13 0.22 -0.04 3.15 3.51 2k2rA9 PHE 70 HB3 0.30 0.00 0.08 -0.04 3.06 3.40 2k2rA9 PHE 70 HD2 0.08 -0.02 -0.01 -0.04 7.28 7.29 2k2rA9 PHE 70 HE2 -0.03 0.00 -0.06 -0.04 7.38 7.25 2k2rA9 PHE 70 HZ -0.05 0.08 -0.08 -0.04 7.32 7.22 2k2rA9 PHE 71 H 0.54 0.03 0.12 -0.55 8.34 8.48 2k2rA9 PHE 71 HA -0.01 0.01 0.38 -0.75 4.62 4.25 2k2rA9 PHE 71 HB2 0.18 -0.05 0.17 -0.04 3.15 3.41 2k2rA9 PHE 71 HB3 0.06 0.11 -0.02 -0.04 3.06 3.17 2k2rA9 PHE 71 HD2 -0.06 -0.03 0.02 -0.04 7.28 7.17 2k2rA9 PHE 71 HE2 -0.11 -0.01 -0.02 -0.04 7.38 7.21 2k2rA9 PHE 71 HZ -0.07 -0.01 -0.02 -0.04 7.32 7.18 2k2rA9 LEU 72 H 0.19 -0.01 0.10 -0.55 8.37 8.11 2k2rA9 LEU 72 HA -0.03 0.10 0.30 -0.75 4.35 3.97 2k2rA9 LEU 72 HB2 0.07 0.00 -0.01 -0.04 1.64 1.66 2k2rA9 LEU 72 HB3 -0.00 -0.06 0.17 -0.04 1.64 1.70 2k2rA9 LEU 72 HG 0.04 -0.06 0.11 -0.04 1.64 1.70 2k2rA9 LEU 72 HD13 -0.02 -0.00 0.03 -0.04 0.93 0.89 2k2rA9 LEU 72 HD23 -0.12 0.04 0.02 -0.04 0.89 0.79 2k2rA9 THR 73 H 0.01 0.05 0.10 -0.55 8.28 7.89 2k2rA9 THR 73 HA 0.00 0.15 0.53 -0.75 4.39 4.32 2k2rA9 THR 73 HB 0.00 0.09 0.02 -0.04 4.32 4.40 2k2rA9 THR 73 HG23 -0.02 -0.01 0.03 -0.04 1.22 1.19 2k2rA9 PRO 74 HA -0.01 -0.08 0.27 -0.51 4.44 4.10 2k2rA9 PRO 74 HB2 0.02 0.05 -0.05 -0.04 2.28 2.26 2k2rA9 PRO 74 HB3 -0.02 -0.08 -0.24 -0.04 2.02 1.64 2k2rA9 PRO 74 HG2 0.02 -0.04 0.23 -0.04 2.03 2.20 2k2rA9 PRO 74 HG3 0.03 0.09 0.11 -0.04 2.03 2.21 2k2rA9 PRO 74 HD2 0.01 0.01 0.27 -0.04 3.68 3.92 2k2rA9 PRO 74 HD3 0.05 0.46 0.33 -0.04 3.65 4.45 2k2rA9 ASP 75 H -0.00 -0.12 0.21 -0.55 8.40 7.94 2k2rA9 ASP 75 HA 0.02 0.25 0.89 -0.75 4.63 5.04 2k2rA9 ASP 75 HB2 0.01 0.06 0.04 -0.04 2.71 2.78 2k2rA9 ASP 75 HB3 0.01 -0.08 0.02 -0.04 2.70 2.61 2k2rA9 SER 76 H 0.01 -0.09 0.21 -0.55 8.46 8.05 2k2rA9 SER 76 HA 0.06 0.33 0.88 -0.75 4.49 5.01 2k2rA9 SER 76 HB2 0.06 -0.12 0.15 -0.04 3.95 4.00 2k2rA9 SER 76 HB3 0.04 0.16 0.05 -0.04 3.93 4.14 2k2rA9 PHE 77 H 0.18 0.23 0.16 -0.55 8.34 8.36 2k2rA9 PHE 77 HA 0.00 0.16 0.41 -0.75 4.62 4.43 2k2rA9 PHE 77 HB2 -0.00 0.11 0.14 -0.04 3.15 3.36 2k2rA9 PHE 77 HB3 -0.01 -0.08 0.19 -0.04 3.06 3.12 2k2rA9 PHE 77 HD2 -0.00 0.03 -0.01 -0.04 7.28 7.25 2k2rA9 PHE 77 HE2 -0.00 0.03 -0.09 -0.04 7.38 7.28 2k2rA9 PHE 77 HZ -0.01 -0.05 -0.05 -0.04 7.32 7.16 2k2rA9 GLU 78 H 0.05 0.15 -0.01 -0.55 8.60 8.24 2k2rA9 GLU 78 HA -0.44 0.06 0.32 -0.75 4.29 3.48 2k2rA9 GLU 78 HB2 -0.04 -0.02 0.11 -0.04 2.09 2.10 2k2rA9 GLU 78 HB3 -0.10 0.07 -0.09 -0.04 1.99 1.83 2k2rA9 GLU 78 HG2 -0.14 0.02 0.02 -0.04 2.34 2.21 2k2rA9 GLU 78 HG3 -0.09 -0.01 0.03 -0.04 2.34 2.24 2k2rA9 GLN 79 H -0.09 0.02 -0.58 -0.55 8.47 7.27 2k2rA9 GLN 79 HA -0.22 0.10 0.39 -0.75 4.36 3.86 2k2rA9 GLN 79 HB2 -0.05 0.14 0.20 -0.04 2.15 2.40 2k2rA9 GLN 79 HB3 -0.09 0.10 0.09 -0.04 2.02 2.08 2k2rA9 GLN 79 HG2 -0.08 0.12 0.00 -0.04 2.40 2.40 2k2rA9 GLN 79 HG3 -0.05 -0.09 0.02 -0.04 2.39 2.22 2k2rA9 GLN 79 HE21 -0.01 0.03 0.02 -0.04 6.97 6.97 2k2rA9 GLN 79 HE22 0.00 0.12 0.03 -0.04 7.69 7.80 2k2rA9 LYS 80 H -0.09 0.46 -0.08 -0.55 8.42 8.16 2k2rA9 LYS 80 HA -0.03 0.11 0.52 -0.75 4.32 4.16 2k2rA9 LYS 80 HB2 0.04 -0.03 0.02 -0.04 1.87 1.87 2k2rA9 LYS 80 HB3 0.06 -0.00 -0.21 -0.04 1.79 1.59 2k2rA9 LYS 80 HG2 0.02 -0.14 -0.05 -0.04 1.46 1.25 2k2rA9 LYS 80 HG3 0.08 0.00 0.04 -0.04 1.46 1.54 2k2rA9 LYS 80 HD2 0.12 0.00 -0.04 -0.04 1.69 1.73 2k2rA9 LYS 80 HD3 0.07 0.07 0.00 -0.04 1.68 1.78 2k2rA9 LYS 80 HE2 0.06 -0.03 -0.39 -0.04 2.99 2.59 2k2rA9 LYS 80 HE3 0.12 -0.15 -0.27 -0.04 2.99 2.65 2k2rA9 VAL 81 H -0.36 0.69 0.01 -0.55 8.24 8.03 2k2rA9 VAL 81 HA -0.15 0.04 0.29 -0.75 4.13 3.55 2k2rA9 VAL 81 HB -0.46 0.12 0.03 -0.04 2.12 1.77 2k2rA9 VAL 81 HG13 -0.21 -0.03 -0.14 -0.04 0.97 0.55 2k2rA9 VAL 81 HG23 -1.40 0.01 -0.07 -0.04 0.95 -0.55 2k2rA9 LEU 82 H -0.21 0.33 -0.79 -0.55 8.37 7.16 2k2rA9 LEU 82 HA -0.09 0.04 0.63 -0.75 4.35 4.18 2k2rA9 LEU 82 HB2 -0.25 0.10 0.09 -0.04 1.64 1.53 2k2rA9 LEU 82 HB3 -0.46 0.12 0.10 -0.04 1.64 1.36 2k2rA9 LEU 82 HG -0.17 -0.05 -0.00 -0.04 1.64 1.38 2k2rA9 LEU 82 HD13 -0.07 -0.01 -0.00 -0.04 0.93 0.81 2k2rA9 LEU 82 HD23 -0.70 0.00 -0.03 -0.04 0.89 0.12 2k2rA9 ASN 83 H -0.12 0.46 0.02 -0.55 8.53 8.35 2k2rA9 ASN 83 HA 0.20 0.01 0.48 -0.75 4.76 4.70 2k2rA9 ASN 83 HB2 -0.01 0.12 0.24 -0.04 2.88 3.19 2k2rA9 ASN 83 HB3 0.05 -0.06 -0.09 -0.04 2.79 2.65 2k2rA9 ASN 83 HD21 0.17 -0.08 0.06 -0.04 7.03 7.14 2k2rA9 ASN 83 HD22 0.38 0.10 0.08 -0.04 7.74 8.26 2k2rA9 VAL 84 H 0.04 0.49 -0.40 -0.55 8.24 7.82 2k2rA9 VAL 84 HA 0.12 0.08 0.70 -0.75 4.13 4.28 2k2rA9 VAL 84 HB 0.09 0.06 0.13 -0.04 2.12 2.36 2k2rA9 VAL 84 HG13 0.30 -0.03 0.01 -0.04 0.97 1.21 2k2rA9 VAL 84 HG23 0.16 0.02 0.06 -0.04 0.95 1.15 2k2rA9 SER 85 H 0.05 0.45 -0.07 -0.55 8.46 8.34 2k2rA9 SER 85 HA 0.04 0.00 0.44 -0.75 4.49 4.22 2k2rA9 SER 85 HB2 0.05 0.05 0.16 -0.04 3.95 4.17 2k2rA9 SER 85 HB3 0.02 -0.02 0.12 -0.04 3.93 4.00 2k2rA9 PHE 86 H 0.27 0.39 -0.57 -0.55 8.34 7.88 2k2rA9 PHE 86 HA 0.14 0.09 0.52 -0.75 4.62 4.62 2k2rA9 PHE 86 HB2 0.20 0.02 0.10 -0.04 3.15 3.43 2k2rA9 PHE 86 HB3 0.15 0.14 0.21 -0.04 3.06 3.52 2k2rA9 PHE 86 HD2 0.20 -0.02 0.10 -0.04 7.28 7.52 2k2rA9 PHE 86 HE2 0.13 -0.02 0.02 -0.04 7.38 7.47 2k2rA9 PHE 86 HZ 0.07 0.05 -0.02 -0.04 7.32 7.39 2k2rA9 ALA 87 H 0.04 0.47 0.04 -0.55 8.40 8.41 2k2rA9 ALA 87 HA -0.47 0.03 0.41 -0.75 4.34 3.56 2k2rA9 ALA 87 HB3 -0.09 0.03 0.15 -0.04 1.41 1.46 2k2rA9 PHE 88 H 0.23 0.42 -0.63 -0.55 8.34 7.81 2k2rA9 PHE 88 HA 0.04 0.03 0.40 -0.75 4.62 4.34 2k2rA9 PHE 88 HB2 0.08 -0.05 0.03 -0.04 3.15 3.17 2k2rA9 PHE 88 HB3 0.07 0.10 0.09 -0.04 3.06 3.28 2k2rA9 PHE 88 HD2 0.06 0.06 -0.25 -0.04 7.28 7.11 2k2rA9 PHE 88 HE2 0.04 -0.00 -0.04 -0.04 7.38 7.34 2k2rA9 PHE 88 HZ 0.04 0.02 -0.02 -0.04 7.32 7.31 2k2rA9 GLU 89 H 0.23 0.34 -0.52 -0.55 8.60 8.09 2k2rA9 GLU 89 HA 0.17 0.06 0.66 -0.75 4.29 4.43 2k2rA9 GLU 89 HB2 0.37 0.10 0.38 -0.04 2.09 2.90 2k2rA9 GLU 89 HB3 0.24 -0.05 0.06 -0.04 1.99 2.19 2k2rA9 GLU 89 HG2 0.35 0.11 0.08 -0.04 2.34 2.85 2k2rA9 GLU 89 HG3 0.25 -0.08 0.04 -0.04 2.34 2.51 2k2rA9 LEU 90 H -0.02 0.54 0.05 -0.55 8.37 8.38 2k2rA9 LEU 90 HA 0.02 0.06 0.44 -0.75 4.35 4.12 2k2rA9 LEU 90 HB2 -0.17 0.06 0.06 -0.04 1.64 1.55 2k2rA9 LEU 90 HB3 -0.04 0.01 0.09 -0.04 1.64 1.66 2k2rA9 LEU 90 HG -0.06 0.05 0.05 -0.04 1.64 1.64 2k2rA9 LEU 90 HD13 -0.15 -0.01 -0.01 -0.04 0.93 0.73 2k2rA9 LEU 90 HD23 0.18 -0.00 -0.03 -0.04 0.89 1.00 2k2rA9 MET 91 H -0.10 0.16 -0.77 -0.55 8.47 7.22 2k2rA9 MET 91 HA -0.05 0.11 0.49 -0.75 4.52 4.32 2k2rA9 MET 91 HB2 -0.20 -0.02 0.12 -0.04 2.15 2.01 2k2rA9 MET 91 HB3 -0.11 -0.03 -0.15 -0.04 2.03 1.70 2k2rA9 MET 91 HG2 -0.06 0.00 -0.06 -0.04 2.63 2.48 2k2rA9 MET 91 HG3 -0.01 -0.10 -0.11 -0.04 2.56 2.30 2k2rA9 MET 91 HE3 0.03 -0.01 -0.08 -0.04 2.10 1.99 2k2rA9 GLN 92 H -0.36 0.51 -0.11 -0.55 8.47 7.97 2k2rA9 GLN 92 HA -0.25 0.00 0.46 -0.75 4.36 3.82 2k2rA9 GLN 92 HB2 -0.64 -0.02 0.20 -0.04 2.15 1.65 2k2rA9 GLN 92 HB3 -0.15 0.07 0.22 -0.04 2.02 2.12 2k2rA9 GLN 92 HG2 -0.07 -0.03 0.16 -0.04 2.40 2.42 2k2rA9 GLN 92 HG3 0.03 -0.08 0.05 -0.04 2.39 2.35 2k2rA9 GLN 92 HE21 0.00 -0.04 0.01 -0.04 6.97 6.90 2k2rA9 GLN 92 HE22 0.01 -0.03 -0.07 -0.04 7.69 7.56 2k2rA9 ASP 93 H -0.07 0.16 -0.84 -0.55 8.40 7.11 2k2rA9 ASP 93 HA -0.01 0.08 0.63 -0.75 4.63 4.57 2k2rA9 ASP 93 HB2 0.01 0.10 0.09 -0.04 2.71 2.87 2k2rA9 ASP 93 HB3 0.00 0.04 0.06 -0.04 2.70 2.76 2k2rA9 GLY 94 H -0.03 0.49 -0.05 -0.55 8.43 8.29 2k2rA9 GLY 94 HA2 -0.01 -0.04 0.37 -0.51 4.01 3.83 2k2rA9 GLY 94 HA3 -0.00 -0.01 0.39 -0.51 4.01 3.87 2k2rA9 GLY 95 H -0.04 0.11 -1.53 -0.55 8.43 6.43 2k2rA9 GLY 95 HA2 -0.02 -0.03 0.16 -0.51 4.01 3.61 2k2rA9 GLY 95 HA3 -0.01 0.05 0.80 -0.51 4.01 4.33 2k2rA9 LEU 96 H -0.00 0.14 -0.02 -0.55 8.37 7.94 2k2rA9 LEU 96 HA -0.01 -0.01 0.30 -0.75 4.35 3.88 2k2rA9 LEU 96 HB2 -0.09 -0.05 -0.52 -0.04 1.64 0.93 2k2rA9 LEU 96 HB3 -0.18 -0.02 0.00 -0.04 1.64 1.40 2k2rA9 LEU 96 HG -0.02 0.14 -0.13 -0.04 1.64 1.60 2k2rA9 LEU 96 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.79 2k2rA9 LEU 96 HD23 -0.26 -0.05 -0.10 -0.04 0.89 0.44 2k2rA9 GLU 97 H -0.10 0.53 0.39 -0.55 8.60 8.88 2k2rA9 GLU 97 HA -0.02 -0.02 0.35 -0.75 4.29 3.85 2k2rA9 GLU 97 HB2 0.00 0.13 -0.24 -0.04 2.09 1.94 2k2rA9 GLU 97 HB3 0.01 -0.18 0.14 -0.04 1.99 1.91 2k2rA9 GLU 97 HG2 -0.02 0.07 0.05 -0.04 2.34 2.41 2k2rA9 GLU 97 HG3 -0.02 -0.01 -0.56 -0.04 2.34 1.70 2k2rA9 LYS 98 H 0.03 0.04 0.14 -0.55 8.42 8.07 2k2rA9 LYS 98 HA 0.05 -0.02 0.37 -0.75 4.32 3.97 2k2rA9 LYS 98 HB2 0.04 0.14 0.06 -0.04 1.87 2.07 2k2rA9 LYS 98 HB3 0.03 -0.05 0.12 -0.04 1.79 1.85 2k2rA9 LYS 98 HG2 0.02 -0.04 0.08 -0.04 1.46 1.48 2k2rA9 LYS 98 HG3 0.02 0.05 -0.15 -0.04 1.46 1.34 2k2rA9 LYS 98 HD2 0.02 -0.04 0.02 -0.04 1.69 1.65 2k2rA9 LYS 98 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 2k2rA9 LYS 98 HE2 0.02 0.12 -0.04 -0.04 2.99 3.04 2k2rA9 LYS 98 HE3 0.03 -0.03 0.01 -0.04 2.99 2.96 2k2rA9 PRO 99 HA 0.18 0.10 0.39 -0.51 4.44 4.59 2k2rA9 PRO 99 HB2 0.16 0.05 -0.10 -0.04 2.28 2.34 2k2rA9 PRO 99 HB3 0.46 0.01 -0.01 -0.04 2.02 2.44 2k2rA9 PRO 99 HG2 0.15 0.02 -0.01 -0.04 2.03 2.15 2k2rA9 PRO 99 HG3 0.27 0.04 -0.03 -0.04 2.03 2.27 2k2rA9 PRO 99 HD2 0.08 0.07 0.13 -0.04 3.68 3.92 2k2rA9 PRO 99 HD3 0.09 0.00 -0.12 -0.04 3.65 3.57 2k2rA9 LYS 100 H 0.11 0.06 0.10 -0.55 8.42 8.13 2k2rA9 LYS 100 HA 0.07 0.15 0.68 -0.75 4.32 4.45 2k2rA9 LYS 100 HB2 0.09 0.05 -0.21 -0.04 1.87 1.76 2k2rA9 LYS 100 HB3 0.16 -0.12 -0.02 -0.04 1.79 1.77 2k2rA9 LYS 100 HG2 0.08 -0.02 0.10 -0.04 1.46 1.58 2k2rA9 LYS 100 HG3 0.06 0.15 -0.01 -0.04 1.46 1.62 2k2rA9 LYS 100 HD2 0.22 -0.10 -0.01 -0.04 1.69 1.76 2k2rA9 LYS 100 HD3 0.05 0.01 0.00 -0.04 1.68 1.69 2k2rA9 LYS 100 HE2 0.01 0.17 -0.06 -0.04 2.99 3.07 2k2rA9 LYS 100 HE3 -0.01 -0.08 -0.01 -0.04 2.99 2.85 2k2rA9 PRO 101 HA -0.02 0.17 0.55 -0.51 4.44 4.63 2k2rA9 PRO 101 HB2 -0.01 -0.11 0.06 -0.04 2.28 2.18 2k2rA9 PRO 101 HB3 0.01 -0.02 0.08 -0.04 2.02 2.05 2k2rA9 PRO 101 HG2 0.05 0.05 -0.13 -0.04 2.03 1.96 2k2rA9 PRO 101 HG3 0.09 0.08 0.00 -0.04 2.03 2.17 2k2rA9 PRO 101 HD2 0.10 0.02 0.12 -0.04 3.68 3.88 2k2rA9 PRO 101 HD3 0.11 0.21 0.16 -0.04 3.65 4.09 2k2rA9 ARG 102 H -0.04 0.06 0.14 -0.55 8.46 8.06 2k2rA9 ARG 102 HA -0.14 0.35 0.79 -0.75 4.34 4.59 2k2rA9 ARG 102 HB2 -0.04 -0.27 0.07 -0.04 1.90 1.62 2k2rA9 ARG 102 HB3 -0.07 0.11 0.09 -0.04 1.80 1.88 2k2rA9 ARG 102 HG2 -0.05 0.37 -0.50 -0.04 1.67 1.44 2k2rA9 ARG 102 HG3 -0.04 -0.14 -0.26 -0.04 1.67 1.19 2k2rA9 ARG 102 HD2 -0.03 0.08 -0.05 -0.04 3.22 3.17 2k2rA9 ARG 102 HD3 -0.03 -0.09 -0.02 -0.04 3.22 3.03 2k2rA9 PRO 103 HA -0.02 0.09 0.24 -0.51 4.44 4.23 2k2rA9 PRO 103 HB2 -0.09 0.05 0.05 -0.04 2.28 2.25 2k2rA9 PRO 103 HB3 -0.05 0.04 0.05 -0.04 2.02 2.02 2k2rA9 PRO 103 HG2 -0.16 0.08 0.10 -0.04 2.03 2.00 2k2rA9 PRO 103 HG3 -0.32 0.11 0.09 -0.04 2.03 1.88 2k2rA9 PRO 103 HD2 -0.18 0.13 0.22 -0.04 3.68 3.80 2k2rA9 PRO 103 HD3 -0.43 0.24 0.13 -0.04 3.65 3.55 2k2rA9 GLU 104 H -0.03 0.06 -0.73 -0.55 8.60 7.35 2k2rA9 GLU 104 HA 0.12 0.09 0.51 -0.75 4.29 4.25 2k2rA9 GLU 104 HB2 0.06 -0.05 0.09 -0.04 2.09 2.14 2k2rA9 GLU 104 HB3 0.26 0.05 -0.03 -0.04 1.99 2.23 2k2rA9 GLU 104 HG2 0.00 0.00 -0.03 -0.04 2.34 2.27 2k2rA9 GLU 104 HG3 -0.02 -0.02 -0.02 -0.04 2.34 2.24 2k2rA9 ASP 105 H 0.01 0.09 0.04 -0.55 8.40 7.99 2k2rA9 ASP 105 HA -0.01 0.04 0.30 -0.75 4.63 4.21 2k2rA9 ASP 105 HB2 -0.03 0.01 0.11 -0.04 2.71 2.76 2k2rA9 ASP 105 HB3 -0.06 -0.05 0.12 -0.04 2.70 2.67 2k2rA9 ILE 106 H 0.02 0.18 -1.22 -0.55 8.25 6.68 2k2rA9 ILE 106 HA -0.04 0.06 0.58 -0.75 4.18 4.02 2k2rA9 ILE 106 HB 0.12 0.02 0.11 -0.04 1.89 2.10 2k2rA9 ILE 106 HG12 0.01 0.10 -0.26 -0.04 1.49 1.30 2k2rA9 ILE 106 HG13 0.04 0.04 -0.17 -0.04 1.21 1.09 2k2rA9 ILE 106 HG23 -0.31 -0.00 -0.04 -0.04 0.93 0.54 2k2rA9 ILE 106 HD13 -0.04 -0.04 -0.37 -0.04 0.88 0.38 2k2rA9 VAL 107 H 0.12 0.42 0.14 -0.55 8.24 8.38 2k2rA9 VAL 107 HA 0.19 -0.03 0.07 -0.75 4.13 3.60 2k2rA9 VAL 107 HB 0.21 0.02 0.15 -0.04 2.12 2.47 2k2rA9 VAL 107 HG13 0.29 -0.02 -0.10 -0.04 0.97 1.09 2k2rA9 VAL 107 HG23 0.09 0.07 -0.16 -0.04 0.95 0.90 2k2rA9 ASN 108 H 0.13 0.76 -0.69 -0.55 8.53 8.18 2k2rA9 ASN 108 HA 0.04 0.00 0.25 -0.75 4.76 4.30 2k2rA9 ASN 108 HB2 0.06 0.05 -0.24 -0.04 2.88 2.71 2k2rA9 ASN 108 HB3 0.01 -0.02 -0.03 -0.04 2.79 2.71 2k2rA9 ASN 108 HD21 -0.05 -0.04 -0.08 -0.04 7.03 6.82 2k2rA9 ASN 108 HD22 -0.10 0.01 -0.02 -0.04 7.74 7.59 2k2rA9 CYS 109 H 0.09 0.28 -1.31 -0.55 8.50 7.01 2k2rA9 CYS 109 HA 0.07 -0.02 0.08 -0.75 4.58 3.95 2k2rA9 CYS 109 HB2 0.03 0.07 -0.46 -0.04 2.97 2.56 2k2rA9 CYS 109 HB3 0.03 -0.09 0.11 -0.04 2.97 2.98 2k2rA9 ASP 110 H 0.02 -0.02 -1.26 -0.55 8.40 6.59 2k2rA9 ASP 110 HA 0.01 0.07 0.53 -0.75 4.63 4.49 2k2rA9 ASP 110 HB2 -0.03 0.12 0.03 -0.04 2.71 2.79 2k2rA9 ASP 110 HB3 -0.05 -0.21 0.10 -0.04 2.70 2.50 2k2rA9 LEU 111 H 0.04 0.08 0.18 -0.55 8.37 8.12 2k2rA9 LEU 111 HA 0.06 0.19 0.70 -0.75 4.35 4.55 2k2rA9 LEU 111 HB2 0.21 -0.06 0.19 -0.04 1.64 1.95 2k2rA9 LEU 111 HB3 0.20 0.04 -0.02 -0.04 1.64 1.83 2k2rA9 LEU 111 HG 0.06 -0.01 -0.02 -0.04 1.64 1.63 2k2rA9 LEU 111 HD13 0.06 0.04 -0.10 -0.04 0.93 0.88 2k2rA9 LEU 111 HD23 0.06 0.02 0.00 -0.04 0.89 0.93 2k2rA9 LYS 112 H 0.09 0.09 0.12 -0.55 8.42 8.17 2k2rA9 LYS 112 HA 0.18 0.08 0.32 -0.75 4.32 4.14 2k2rA9 LYS 112 HB2 -0.64 0.08 0.17 -0.04 1.87 1.43 2k2rA9 LYS 112 HB3 -0.28 -0.14 0.15 -0.04 1.79 1.48 2k2rA9 LYS 112 HG2 -0.68 0.01 -0.13 -0.04 1.46 0.62 2k2rA9 LYS 112 HG3 -0.44 -0.03 -0.03 -0.04 1.46 0.92 2k2rA9 LYS 112 HD2 -0.56 0.02 0.01 -0.04 1.69 1.12 2k2rA9 LYS 112 HD3 -0.90 0.02 -0.03 -0.04 1.68 0.73 2k2rA9 LYS 112 HE2 -1.77 -0.03 0.02 -0.04 2.99 1.16 2k2rA9 LYS 112 HE3 -0.98 0.02 0.03 -0.04 2.99 2.01 2k2rA9 SER 113 H -0.12 0.11 -0.10 -0.55 8.46 7.80 2k2rA9 SER 113 HA 0.08 0.07 0.39 -0.75 4.49 4.28 2k2rA9 SER 113 HB2 -0.03 0.01 -0.14 -0.04 3.95 3.76 2k2rA9 SER 113 HB3 -0.10 0.03 0.09 -0.04 3.93 3.92 2k2rA9 THR 114 H -0.02 0.17 -0.30 -0.55 8.28 7.58 2k2rA9 THR 114 HA -0.14 -0.04 0.25 -0.75 4.39 3.71 2k2rA9 THR 114 HB -0.04 0.19 0.05 -0.04 4.32 4.48 2k2rA9 THR 114 HG23 -0.03 0.01 -0.09 -0.04 1.22 1.07 2k2rA9 LEU 115 H 0.06 0.65 -0.51 -0.55 8.37 8.03 2k2rA9 LEU 115 HA 0.04 -0.02 0.38 -0.75 4.35 3.99 2k2rA9 LEU 115 HB2 0.18 0.26 0.08 -0.04 1.64 2.12 2k2rA9 LEU 115 HB3 0.09 -0.06 -0.09 -0.04 1.64 1.55 2k2rA9 LEU 115 HG 0.06 -0.03 -0.04 -0.04 1.64 1.59 2k2rA9 LEU 115 HD13 0.15 -0.03 -0.22 -0.04 0.93 0.79 2k2rA9 LEU 115 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.77 2k2rA9 ARG 116 H 0.14 0.45 -0.02 -0.55 8.46 8.48 2k2rA9 ARG 116 HA 0.04 -0.01 0.42 -0.75 4.34 4.05 2k2rA9 ARG 116 HB2 0.28 0.03 0.25 -0.04 1.90 2.42 2k2rA9 ARG 116 HB3 0.14 -0.00 0.09 -0.04 1.80 1.99 2k2rA9 ARG 116 HG2 -0.17 -0.08 0.07 -0.04 1.67 1.45 2k2rA9 ARG 116 HG3 -0.01 -0.06 0.04 -0.04 1.67 1.59 2k2rA9 ARG 116 HD2 0.05 0.06 -0.08 -0.04 3.22 3.21 2k2rA9 ARG 116 HD3 0.04 0.01 -0.00 -0.04 3.22 3.23 2k2rA9 VAL 117 H 0.06 0.35 -0.15 -0.55 8.24 7.95 2k2rA9 VAL 117 HA 0.08 0.13 0.41 -0.75 4.13 4.00 2k2rA9 VAL 117 HB -0.01 0.02 0.03 -0.04 2.12 2.12 2k2rA9 VAL 117 HG13 0.09 0.01 -0.18 -0.04 0.97 0.85 2k2rA9 VAL 117 HG23 0.12 -0.01 -0.07 -0.04 0.95 0.95 2k2rA9 LEU 118 H 0.00 0.49 -0.15 -0.55 8.37 8.17 2k2rA9 LEU 118 HA 0.04 0.02 0.40 -0.75 4.35 4.06 2k2rA9 LEU 118 HB2 0.04 0.05 0.16 -0.04 1.64 1.85 2k2rA9 LEU 118 HB3 0.09 -0.05 0.03 -0.04 1.64 1.67 2k2rA9 LEU 118 HG -0.16 0.06 0.09 -0.04 1.64 1.60 2k2rA9 LEU 118 HD13 -0.07 -0.03 -0.18 -0.04 0.93 0.61 2k2rA9 LEU 118 HD23 0.14 -0.01 -0.04 -0.04 0.89 0.94 2k2rA9 TYR 119 H 0.15 0.62 -0.18 -0.55 8.29 8.32 2k2rA9 TYR 119 HA -0.02 -0.04 0.33 -0.75 4.56 4.07 2k2rA9 TYR 119 HB2 -0.03 0.03 0.13 -0.04 3.06 3.15 2k2rA9 TYR 119 HB3 -0.02 0.14 0.15 -0.04 2.98 3.21 2k2rA9 TYR 119 HD2 -0.06 0.02 -0.08 -0.04 7.15 6.98 2k2rA9 TYR 119 HE2 -0.04 0.00 -0.06 -0.04 6.85 6.72 2k2rA9 ASN 120 H 0.15 0.39 -0.31 -0.55 8.53 8.22 2k2rA9 ASN 120 HA 0.02 -0.03 0.33 -0.75 4.76 4.32 2k2rA9 ASN 120 HB2 0.08 0.05 0.22 -0.04 2.88 3.19 2k2rA9 ASN 120 HB3 0.03 0.03 0.06 -0.04 2.79 2.86 2k2rA9 ASN 120 HD21 0.02 -0.12 0.00 -0.04 7.03 6.89 2k2rA9 ASN 120 HD22 0.03 0.22 0.06 -0.04 7.74 8.01 2k2rA9 LEU 121 H -0.04 0.38 -0.37 -0.55 8.37 7.79 2k2rA9 LEU 121 HA -0.04 0.04 0.52 -0.75 4.35 4.11 2k2rA9 LEU 121 HB2 -0.18 0.09 0.27 -0.04 1.64 1.78 2k2rA9 LEU 121 HB3 -0.67 -0.03 -0.01 -0.04 1.64 0.90 2k2rA9 LEU 121 HG -0.03 0.05 -0.02 -0.04 1.64 1.61 2k2rA9 LEU 121 HD13 0.09 -0.03 -0.07 -0.04 0.93 0.88 2k2rA9 LEU 121 HD23 -0.24 0.00 -0.05 -0.04 0.89 0.56 2k2rA9 PHE 122 H -0.18 0.51 0.14 -0.55 8.34 8.26 2k2rA9 PHE 122 HA -0.60 -0.02 0.33 -0.75 4.62 3.58 2k2rA9 PHE 122 HB2 -0.26 0.00 0.10 -0.04 3.15 2.95 2k2rA9 PHE 122 HB3 -0.35 0.05 -0.03 -0.04 3.06 2.69 2k2rA9 PHE 122 HD2 -0.15 -0.01 -0.03 -0.04 7.28 7.06 2k2rA9 PHE 122 HE2 0.05 0.03 -0.01 -0.04 7.38 7.41 2k2rA9 PHE 122 HZ 0.03 -0.00 -0.03 -0.04 7.32 7.28 2k2rA9 THR 123 H -0.20 0.39 -1.09 -0.55 8.28 6.83 2k2rA9 THR 123 HA -0.14 -0.02 0.49 -0.75 4.39 3.96 2k2rA9 THR 123 HB -0.12 0.23 0.16 -0.04 4.32 4.55 2k2rA9 THR 123 HG23 -0.09 -0.04 -0.04 -0.04 1.22 1.01 2k2rA9 LYS 124 H -0.05 0.47 0.22 -0.55 8.42 8.51 2k2rA9 LYS 124 HA -0.07 0.03 0.56 -0.75 4.32 4.08 2k2rA9 LYS 124 HB2 0.15 0.02 0.15 -0.04 1.87 2.15 2k2rA9 LYS 124 HB3 -0.09 -0.04 0.15 -0.04 1.79 1.78 2k2rA9 LYS 124 HG2 -0.03 -0.06 0.07 -0.04 1.46 1.40 2k2rA9 LYS 124 HG3 -0.02 0.10 0.17 -0.04 1.46 1.67 2k2rA9 LYS 124 HD2 0.03 0.08 0.04 -0.04 1.69 1.80 2k2rA9 LYS 124 HD3 0.05 -0.03 0.06 -0.04 1.68 1.71 2k2rA9 LYS 124 HE2 -0.01 -0.01 0.04 -0.04 2.99 2.97 2k2rA9 LYS 124 HE3 -0.00 0.03 0.03 -0.04 2.99 3.01 2k2rA9 TYR 125 H -0.01 0.49 -0.24 -0.55 8.29 7.98 2k2rA9 TYR 125 HA -0.10 0.19 0.87 -0.75 4.56 4.77 2k2rA9 TYR 125 HB2 -0.68 -0.09 -0.12 -0.04 3.06 2.13 2k2rA9 TYR 125 HB3 -0.09 0.11 0.02 -0.04 2.98 2.98 2k2rA9 TYR 125 HD2 -0.03 0.09 -0.08 -0.04 7.15 7.09 2k2rA9 TYR 125 HE2 0.11 -0.02 -0.07 -0.04 6.85 6.83 2k2rA9 ARG 126 H -0.22 0.30 -0.18 -0.55 8.46 7.81 2k2rA9 ARG 126 HA -0.32 -0.04 0.34 -0.75 4.34 3.56 2k2rA9 ARG 126 HB2 -0.25 -0.07 0.19 -0.04 1.90 1.74 2k2rA9 ARG 126 HB3 -0.15 0.20 0.25 -0.04 1.80 2.06 2k2rA9 ARG 126 HG2 -0.07 -0.00 -0.32 -0.04 1.67 1.24 2k2rA9 ARG 126 HG3 -0.07 -0.06 -0.08 -0.04 1.67 1.43 2k2rA9 ARG 126 HD2 0.02 0.00 0.02 -0.04 3.22 3.22 2k2rA9 ARG 126 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.14 2k2rA9 ASN 127 H -0.10 0.06 -0.68 -0.55 8.53 7.27 2k2rA9 ASN 127 HA -0.05 0.11 0.73 -0.75 4.76 4.80 2k2rA9 ASN 127 HB2 -0.07 0.03 -0.00 -0.04 2.88 2.80 2k2rA9 ASN 127 HB3 -0.06 -0.02 -0.08 -0.04 2.79 2.60 2k2rA9 ASN 127 HD21 -0.02 -0.05 -0.00 -0.04 7.03 6.91 2k2rA9 ASN 127 HD22 -0.03 -0.01 0.02 -0.04 7.74 7.68 2k2rA9 VAL 128 H -0.10 -0.01 -0.20 -0.55 8.24 7.38 2k2rA9 VAL 128 HA -0.05 0.01 0.84 -0.75 4.13 4.17 2k2rA9 VAL 128 HB -0.27 0.12 0.27 -0.04 2.12 2.21 2k2rA9 VAL 128 HG13 -0.15 0.02 -0.08 -0.04 0.97 0.71 2k2rA9 VAL 128 HG23 -0.12 -0.04 -0.03 -0.04 0.95 0.72 2k2rA9 GLU 129 H 0.02 0.04 0.06 -0.55 8.60 8.17 2k2rA9 GLU 129 HA 0.12 0.13 0.21 -0.75 4.29 4.01 2k2rA9 GLU 129 HB2 0.07 0.06 0.08 -0.04 2.09 2.27 2k2rA9 GLU 129 HB3 0.08 0.01 0.04 -0.04 1.99 2.08 2k2rA9 GLU 129 HG2 0.02 0.06 -0.02 -0.04 2.34 2.36 2k2rA9 GLU 129 HG3 0.02 -0.02 0.11 -0.04 2.34 2.41