============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TRP 9 1.040 -10.059 3.305 -14.460 -99.200 -91.000 TRP6 9 1.020 -11.684 2.096 -15.669 -99.200 -91.000 TYR 17 0.840 -12.457 -4.228 -6.379 -99.200 -91.000 PHE 38 1.000 -17.832 17.862 -2.469 -99.200 -91.000 PHE 40 1.000 -11.113 16.489 3.360 -99.200 -91.000 PHE 50 1.000 -6.798 12.181 -3.345 -99.200 -91.000 PHE 52 1.000 -11.147 11.184 -5.543 -99.200 -91.000 TYR 57 0.840 -21.833 7.451 -20.478 -99.200 -91.000 TYR 64 0.840 -21.659 -3.035 -0.880 -99.200 -91.000 PHE 75 1.000 -15.150 4.110 -1.820 -99.200 -91.000 TRP 84 1.040 -19.829 -3.765 -16.050 -99.200 -91.000 TRP6 84 1.020 -21.101 -5.726 -15.739 -99.200 -91.000 TRP 85 1.040 -20.575 3.186 -21.520 -99.200 -91.000 TRP6 85 1.020 -22.544 2.596 -22.671 -99.200 -91.000 TYR 98 0.840 -5.259 13.320 -10.800 -99.200 -91.000 TRP 103 1.040 -3.317 -2.060 -16.295 -99.200 -91.000 TRP6 103 1.020 -1.881 -0.246 -15.815 -99.200 -91.000 TRP 106 1.040 -8.937 -4.881 -15.690 -99.200 -91.000 TRP6 106 1.020 -8.917 -5.894 -17.821 -99.200 -91.000 PHE 125 1.000 -2.701 -42.911 11.510 -99.200 -91.000 TYR 140 0.840 9.210 -70.498 44.357 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kmwA12 SER 1 HA 0.03 -0.08 0.19 -0.75 4.49 3.88 2kmwA12 SER 1 HB2 0.09 -0.05 0.12 -0.04 3.95 4.07 2kmwA12 SER 1 HB3 0.06 -0.00 0.01 -0.04 3.93 3.95 2kmwA12 SER 2 H 0.03 0.09 0.05 -0.55 8.46 8.09 2kmwA12 SER 2 HA 0.07 0.14 0.71 -0.75 4.49 4.65 2kmwA12 SER 2 HB2 0.04 -0.04 0.21 -0.04 3.95 4.12 2kmwA12 SER 2 HB3 0.05 0.01 0.06 -0.04 3.93 4.01 2kmwA12 ARG 3 H 0.12 0.37 0.31 -0.55 8.46 8.71 2kmwA12 ARG 3 HA 0.03 0.09 0.65 -0.75 4.34 4.36 2kmwA12 ARG 3 HB2 0.05 -0.03 -0.11 -0.04 1.90 1.77 2kmwA12 ARG 3 HB3 0.09 0.38 0.10 -0.04 1.80 2.33 2kmwA12 ARG 3 HG2 0.01 -0.06 -0.07 -0.04 1.67 1.51 2kmwA12 ARG 3 HG3 -0.02 -0.02 -0.10 -0.04 1.67 1.50 2kmwA12 ARG 3 HD2 -0.00 -0.03 0.19 -0.04 3.22 3.34 2kmwA12 ARG 3 HD3 0.01 0.01 0.07 -0.04 3.22 3.27 2kmwA12 ASN 4 H -0.05 0.23 0.18 -0.55 8.53 8.34 2kmwA12 ASN 4 HA -0.17 0.10 0.72 -0.75 4.76 4.66 2kmwA12 ASN 4 HB2 -0.36 0.06 0.05 -0.04 2.88 2.59 2kmwA12 ASN 4 HB3 -0.04 0.07 -0.16 -0.04 2.79 2.62 2kmwA12 ASN 4 HD21 -0.51 0.43 -0.15 -0.04 7.03 6.76 2kmwA12 ASN 4 HD22 -0.28 -0.10 -0.05 -0.04 7.74 7.27 2kmwA12 PRO 5 HA -0.18 0.15 0.76 -0.51 4.44 4.65 2kmwA12 PRO 5 HB2 -0.24 0.01 0.28 -0.04 2.28 2.28 2kmwA12 PRO 5 HB3 -0.23 0.02 0.17 -0.04 2.02 1.93 2kmwA12 PRO 5 HG2 -0.65 0.01 -0.12 -0.04 2.03 1.23 2kmwA12 PRO 5 HG3 -0.56 -0.01 -0.05 -0.04 2.03 1.37 2kmwA12 PRO 5 HD2 -1.10 0.10 -0.01 -0.04 3.68 2.63 2kmwA12 PRO 5 HD3 -1.44 0.12 0.09 -0.04 3.65 2.37 2kmwA12 GLU 6 H -0.12 0.15 0.22 -0.55 8.60 8.30 2kmwA12 GLU 6 HA 0.01 0.24 0.85 -0.75 4.29 4.64 2kmwA12 GLU 6 HB2 -0.01 0.01 0.10 -0.04 2.09 2.15 2kmwA12 GLU 6 HB3 -0.03 -0.08 0.17 -0.04 1.99 2.00 2kmwA12 GLU 6 HG2 0.01 -0.03 -0.20 -0.04 2.34 2.08 2kmwA12 GLU 6 HG3 0.04 0.11 0.06 -0.04 2.34 2.51 2kmwA12 VAL 7 H 0.08 0.70 0.34 -0.55 8.24 8.81 2kmwA12 VAL 7 HA -0.02 0.11 1.02 -0.75 4.13 4.49 2kmwA12 VAL 7 HB 0.18 0.04 0.01 -0.04 2.12 2.32 2kmwA12 VAL 7 HG13 0.01 -0.02 -0.24 -0.04 0.97 0.68 2kmwA12 VAL 7 HG23 -0.05 0.02 -0.28 -0.04 0.95 0.59 2kmwA12 LEU 8 H 0.02 0.76 0.30 -0.55 8.37 8.90 2kmwA12 LEU 8 HA -0.01 0.38 0.91 -0.75 4.35 4.88 2kmwA12 LEU 8 HB2 -0.06 -0.09 -0.01 -0.04 1.64 1.44 2kmwA12 LEU 8 HB3 -0.26 -0.08 -0.44 -0.04 1.64 0.82 2kmwA12 LEU 8 HG -0.03 0.09 -0.18 -0.04 1.64 1.47 2kmwA12 LEU 8 HD13 -0.06 -0.02 -0.09 -0.04 0.93 0.71 2kmwA12 LEU 8 HD23 -0.11 0.05 -0.34 -0.04 0.89 0.45 2kmwA12 TRP 9 H -0.03 0.57 0.50 -0.55 7.97 8.47 2kmwA12 TRP 9 HA 0.05 0.32 1.06 -0.75 4.62 5.29 2kmwA12 TRP 9 HB2 0.08 0.04 0.13 -0.04 3.23 3.44 2kmwA12 TRP 9 HB3 0.04 0.00 -0.04 -0.04 3.23 3.19 2kmwA12 TRP 9 HD1 -0.05 0.22 -0.02 -0.04 7.22 7.33 2kmwA12 TRP 9 HE1 -0.01 0.02 -0.15 -0.04 10.20 10.01 2kmwA12 TRP 9 HE3 0.11 0.05 -0.18 -0.04 7.59 7.54 2kmwA12 TRP 9 HZ2 0.09 0.02 -0.01 -0.04 7.44 7.50 2kmwA12 TRP 9 HZ3 0.17 0.02 -0.10 -0.04 7.13 7.18 2kmwA12 TRP 9 HH2 0.17 0.19 0.06 -0.04 7.19 7.57 2kmwA12 ALA 10 H 0.29 0.73 0.41 -0.55 8.40 9.28 2kmwA12 ALA 10 HA -0.27 0.10 0.73 -0.75 4.34 4.14 2kmwA12 ALA 10 HB3 0.03 0.02 -0.13 -0.04 1.41 1.29 2kmwA12 GLN 11 H -0.07 0.15 0.17 -0.55 8.47 8.17 2kmwA12 GLN 11 HA 0.03 0.13 0.96 -0.75 4.36 4.73 2kmwA12 GLN 11 HB2 -0.31 -0.04 0.12 -0.04 2.15 1.88 2kmwA12 GLN 11 HB3 -0.07 0.09 0.03 -0.04 2.02 2.03 2kmwA12 GLN 11 HG2 0.35 0.07 -0.02 -0.04 2.40 2.76 2kmwA12 GLN 11 HG3 0.41 -0.04 -0.14 -0.04 2.39 2.59 2kmwA12 GLN 11 HE21 0.20 0.02 0.00 -0.04 6.97 7.15 2kmwA12 GLN 11 HE22 0.35 0.00 0.02 -0.04 7.69 8.03 2kmwA12 ARG 12 H -0.17 0.39 0.32 -0.55 8.46 8.44 2kmwA12 ARG 12 HA -0.32 0.09 0.88 -0.75 4.34 4.24 2kmwA12 ARG 12 HB2 -0.61 -0.04 -0.15 -0.04 1.90 1.06 2kmwA12 ARG 12 HB3 -0.10 0.20 -0.02 -0.04 1.80 1.85 2kmwA12 ARG 12 HG2 -0.29 0.00 -0.01 -0.04 1.67 1.33 2kmwA12 ARG 12 HG3 -0.19 -0.17 0.17 -0.04 1.67 1.44 2kmwA12 ARG 12 HD2 -0.30 -0.08 0.17 -0.04 3.22 2.97 2kmwA12 ARG 12 HD3 -0.57 0.22 -0.00 -0.04 3.22 2.82 2kmwA12 SER 13 H -0.21 0.12 0.15 -0.55 8.46 7.96 2kmwA12 SER 13 HA -0.38 0.05 0.59 -0.75 4.49 3.99 2kmwA12 SER 13 HB2 -0.11 0.02 0.17 -0.04 3.95 3.98 2kmwA12 SER 13 HB3 -0.13 0.04 0.09 -0.04 3.93 3.89 2kmwA12 ASP 14 H -0.61 0.19 0.20 -0.55 8.40 7.64 2kmwA12 ASP 14 HA -0.24 0.04 0.38 -0.75 4.63 4.05 2kmwA12 ASP 14 HB2 -0.10 -0.05 -0.13 -0.04 2.71 2.40 2kmwA12 ASP 14 HB3 -0.08 0.31 -0.04 -0.04 2.70 2.85 2kmwA12 LYS 15 H -0.15 0.24 -1.04 -0.55 8.42 6.91 2kmwA12 LYS 15 HA -0.02 0.21 1.07 -0.75 4.32 4.83 2kmwA12 LYS 15 HB2 0.04 0.01 -0.26 -0.04 1.87 1.61 2kmwA12 LYS 15 HB3 0.06 -0.01 -0.34 -0.04 1.79 1.46 2kmwA12 LYS 15 HG2 0.04 0.17 -0.05 -0.04 1.46 1.58 2kmwA12 LYS 15 HG3 0.29 -0.08 -0.17 -0.04 1.46 1.46 2kmwA12 LYS 15 HD2 0.16 -0.02 -0.09 -0.04 1.69 1.70 2kmwA12 LYS 15 HD3 0.05 -0.03 -0.16 -0.04 1.68 1.49 2kmwA12 LYS 15 HE2 0.17 -0.02 -0.10 -0.04 2.99 3.00 2kmwA12 LYS 15 HE3 0.19 0.02 -0.21 -0.04 2.99 2.95 2kmwA12 VAL 16 H 0.04 0.80 0.35 -0.55 8.24 8.88 2kmwA12 VAL 16 HA 0.15 0.08 1.05 -0.75 4.13 4.65 2kmwA12 VAL 16 HB 0.14 -0.02 0.05 -0.04 2.12 2.24 2kmwA12 VAL 16 HG13 0.10 0.04 0.01 -0.04 0.97 1.08 2kmwA12 VAL 16 HG23 0.33 0.01 -0.03 -0.04 0.95 1.22 2kmwA12 TYR 17 H 0.33 0.74 0.36 -0.55 8.29 9.17 2kmwA12 TYR 17 HA 0.04 0.30 0.94 -0.75 4.56 5.08 2kmwA12 TYR 17 HB2 0.04 -0.01 0.02 -0.04 3.06 3.06 2kmwA12 TYR 17 HB3 0.05 -0.06 -0.15 -0.04 2.98 2.77 2kmwA12 TYR 17 HD2 -0.00 -0.10 -0.46 -0.04 7.15 6.55 2kmwA12 TYR 17 HE2 -0.03 0.00 -0.16 -0.04 6.85 6.63 2kmwA12 LEU 18 H 0.12 0.75 0.31 -0.55 8.37 9.01 2kmwA12 LEU 18 HA 0.23 0.23 1.13 -0.75 4.35 5.18 2kmwA12 LEU 18 HB2 0.25 0.01 -0.00 -0.04 1.64 1.87 2kmwA12 LEU 18 HB3 0.28 -0.06 0.20 -0.04 1.64 2.02 2kmwA12 LEU 18 HG 0.22 -0.02 -0.08 -0.04 1.64 1.72 2kmwA12 LEU 18 HD13 0.05 0.01 -0.27 -0.04 0.93 0.68 2kmwA12 LEU 18 HD23 0.20 0.05 -0.04 -0.04 0.89 1.05 2kmwA12 THR 19 H 0.12 0.71 0.17 -0.55 8.28 8.74 2kmwA12 THR 19 HA 0.07 0.32 1.04 -0.75 4.39 5.07 2kmwA12 THR 19 HB 0.02 -0.08 0.09 -0.04 4.32 4.32 2kmwA12 THR 19 HG23 0.03 -0.00 -0.25 -0.04 1.22 0.95 2kmwA12 VAL 20 H 0.03 0.74 0.33 -0.55 8.24 8.79 2kmwA12 VAL 20 HA -0.05 0.21 1.09 -0.75 4.13 4.63 2kmwA12 VAL 20 HB -0.03 -0.01 -0.04 -0.04 2.12 2.00 2kmwA12 VAL 20 HG13 0.01 0.02 0.04 -0.04 0.97 0.99 2kmwA12 VAL 20 HG23 -0.24 0.02 -0.22 -0.04 0.95 0.47 2kmwA12 ALA 21 H -0.09 0.85 0.30 -0.55 8.40 8.92 2kmwA12 ALA 21 HA -0.04 0.00 0.62 -0.75 4.34 4.17 2kmwA12 ALA 21 HB3 -0.05 -0.03 0.19 -0.04 1.41 1.48 2kmwA12 LEU 22 H -0.05 0.17 0.23 -0.55 8.37 8.17 2kmwA12 LEU 22 HA -0.09 0.14 0.63 -0.75 4.35 4.27 2kmwA12 LEU 22 HB2 -0.18 0.09 -0.45 -0.04 1.64 1.06 2kmwA12 LEU 22 HB3 -0.07 -0.03 -0.11 -0.04 1.64 1.39 2kmwA12 LEU 22 HG -0.06 -0.09 -0.48 -0.04 1.64 0.97 2kmwA12 LEU 22 HD13 -0.11 0.02 -0.05 -0.04 0.93 0.74 2kmwA12 LEU 22 HD23 -0.08 0.01 -0.19 -0.04 0.89 0.59 2kmwA12 PRO 23 HA -0.02 0.01 0.16 -0.51 4.44 4.07 2kmwA12 PRO 23 HB2 -0.02 0.04 0.01 -0.04 2.28 2.27 2kmwA12 PRO 23 HB3 -0.02 0.09 0.16 -0.04 2.02 2.21 2kmwA12 PRO 23 HG2 -0.03 -0.03 0.09 -0.04 2.03 2.02 2kmwA12 PRO 23 HG3 -0.03 0.06 0.07 -0.04 2.03 2.10 2kmwA12 PRO 23 HD2 -0.05 0.08 0.16 -0.04 3.68 3.82 2kmwA12 PRO 23 HD3 -0.04 0.18 0.06 -0.04 3.65 3.80 2kmwA12 ASP 24 H -0.03 0.13 -0.16 -0.55 8.40 7.78 2kmwA12 ASP 24 HA -0.02 0.29 0.96 -0.75 4.63 5.11 2kmwA12 ASP 24 HB2 -0.02 0.09 -0.07 -0.04 2.71 2.67 2kmwA12 ASP 24 HB3 -0.02 -0.14 0.20 -0.04 2.70 2.70 2kmwA12 ALA 25 H -0.02 0.32 0.00 -0.55 8.40 8.15 2kmwA12 ALA 25 HA -0.03 0.26 1.05 -0.75 4.34 4.87 2kmwA12 ALA 25 HB3 -0.03 0.00 -0.09 -0.04 1.41 1.26 2kmwA12 LYS 26 H -0.06 0.72 0.34 -0.55 8.42 8.87 2kmwA12 LYS 26 HA -0.03 0.15 0.91 -0.75 4.32 4.60 2kmwA12 LYS 26 HB2 -0.02 0.02 -0.08 -0.04 1.87 1.75 2kmwA12 LYS 26 HB3 -0.01 0.02 0.02 -0.04 1.79 1.77 2kmwA12 LYS 26 HG2 -0.02 -0.15 -0.45 -0.04 1.46 0.81 2kmwA12 LYS 26 HG3 -0.01 0.02 -0.13 -0.04 1.46 1.30 2kmwA12 LYS 26 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.62 2kmwA12 LYS 26 HD3 -0.01 0.35 -0.14 -0.04 1.68 1.83 2kmwA12 LYS 26 HE2 -0.01 -0.11 -0.17 -0.04 2.99 2.66 2kmwA12 LYS 26 HE3 -0.00 0.01 -0.08 -0.04 2.99 2.87 2kmwA12 ASP 27 H -0.02 0.19 0.15 -0.55 8.40 8.17 2kmwA12 ASP 27 HA -0.00 0.07 0.29 -0.75 4.63 4.24 2kmwA12 ASP 27 HB2 0.03 -0.03 -0.09 -0.04 2.71 2.58 2kmwA12 ASP 27 HB3 0.01 0.10 -0.16 -0.04 2.70 2.61 2kmwA12 ILE 28 H -0.07 -0.03 -0.38 -0.55 8.25 7.22 2kmwA12 ILE 28 HA -0.21 0.10 0.56 -0.75 4.18 3.87 2kmwA12 ILE 28 HB -0.07 -0.03 0.07 -0.04 1.89 1.82 2kmwA12 ILE 28 HG12 -0.08 -0.01 -0.04 -0.04 1.49 1.32 2kmwA12 ILE 28 HG13 -0.07 -0.10 -0.28 -0.04 1.21 0.72 2kmwA12 ILE 28 HG23 -0.13 0.00 -0.20 -0.04 0.93 0.56 2kmwA12 ILE 28 HD13 -0.04 0.00 -0.13 -0.04 0.88 0.67 2kmwA12 SER 29 H -0.11 0.68 0.42 -0.55 8.46 8.90 2kmwA12 SER 29 HA -0.03 0.12 0.98 -0.75 4.49 4.82 2kmwA12 SER 29 HB2 0.17 0.11 0.04 -0.04 3.95 4.22 2kmwA12 SER 29 HB3 0.17 -0.06 0.16 -0.04 3.93 4.16 2kmwA12 VAL 30 H -0.09 0.23 0.07 -0.55 8.24 7.90 2kmwA12 VAL 30 HA -0.22 0.03 0.87 -0.75 4.13 4.06 2kmwA12 VAL 30 HB -0.14 0.04 0.07 -0.04 2.12 2.05 2kmwA12 VAL 30 HG13 -0.21 -0.01 -0.27 -0.04 0.97 0.45 2kmwA12 VAL 30 HG23 -0.37 0.00 -0.21 -0.04 0.95 0.33 2kmwA12 LYS 31 H -0.35 0.34 0.31 -0.55 8.42 8.16 2kmwA12 LYS 31 HA -0.21 0.15 0.97 -0.75 4.32 4.48 2kmwA12 LYS 31 HB2 -1.00 0.33 0.29 -0.04 1.87 1.46 2kmwA12 LYS 31 HB3 -0.56 -0.13 0.03 -0.04 1.79 1.09 2kmwA12 LYS 31 HG2 -0.45 -0.04 0.01 -0.04 1.46 0.94 2kmwA12 LYS 31 HG3 -0.23 0.02 0.03 -0.04 1.46 1.24 2kmwA12 LYS 31 HD2 -0.20 -0.04 -0.54 -0.04 1.69 0.87 2kmwA12 LYS 31 HD3 -0.32 0.04 -0.09 -0.04 1.68 1.26 2kmwA12 LYS 31 HE2 -0.08 0.02 -0.06 -0.04 2.99 2.82 2kmwA12 LYS 31 HE3 -0.05 -0.01 -0.09 -0.04 2.99 2.80 2kmwA12 CYS 32 H -0.10 0.31 0.04 -0.55 8.50 8.20 2kmwA12 CYS 32 HA -0.09 0.06 0.68 -0.75 4.58 4.48 2kmwA12 CYS 32 HB2 0.01 0.07 -0.03 -0.04 2.97 2.98 2kmwA12 CYS 32 HB3 0.01 0.05 -0.09 -0.04 2.97 2.90 2kmwA12 GLU 33 H -0.04 0.16 -0.42 -0.55 8.60 7.75 2kmwA12 GLU 33 HA -0.02 0.26 0.88 -0.75 4.29 4.65 2kmwA12 GLU 33 HB2 -0.01 0.59 0.17 -0.04 2.09 2.80 2kmwA12 GLU 33 HB3 -0.01 -0.10 0.10 -0.04 1.99 1.95 2kmwA12 GLU 33 HG2 -0.02 -0.02 0.01 -0.04 2.34 2.27 2kmwA12 GLU 33 HG3 -0.00 0.04 0.07 -0.04 2.34 2.41 2kmwA12 PRO 34 HA 0.01 0.15 0.46 -0.51 4.44 4.56 2kmwA12 PRO 34 HB2 -0.00 0.02 0.06 -0.04 2.28 2.32 2kmwA12 PRO 34 HB3 0.01 0.14 0.23 -0.04 2.02 2.35 2kmwA12 PRO 34 HG2 -0.00 0.05 0.10 -0.04 2.03 2.14 2kmwA12 PRO 34 HG3 0.00 0.01 0.13 -0.04 2.03 2.13 2kmwA12 PRO 34 HD2 -0.01 0.12 0.19 -0.04 3.68 3.95 2kmwA12 PRO 34 HD3 -0.01 0.19 0.23 -0.04 3.65 4.02 2kmwA12 GLN 35 H -0.00 -0.17 -1.22 -0.55 8.47 6.52 2kmwA12 GLN 35 HA -0.01 0.26 0.77 -0.75 4.36 4.62 2kmwA12 GLN 35 HB2 -0.01 0.04 0.10 -0.04 2.15 2.23 2kmwA12 GLN 35 HB3 -0.02 0.01 -0.16 -0.04 2.02 1.81 2kmwA12 GLN 35 HG2 -0.01 -0.14 -0.05 -0.04 2.40 2.16 2kmwA12 GLN 35 HG3 -0.00 0.11 -0.15 -0.04 2.39 2.30 2kmwA12 GLN 35 HE21 -0.00 -0.02 0.00 -0.04 6.97 6.91 2kmwA12 GLN 35 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.63 2kmwA12 GLY 36 H -0.00 0.14 -0.07 -0.55 8.43 7.96 2kmwA12 GLY 36 HA2 0.01 0.12 0.50 -0.51 4.01 4.12 2kmwA12 GLY 36 HA3 0.01 0.09 1.14 -0.51 4.01 4.75 2kmwA12 LEU 37 H -0.03 0.44 0.38 -0.55 8.37 8.62 2kmwA12 LEU 37 HA 0.02 0.07 0.18 -0.75 4.35 3.87 2kmwA12 LEU 37 HB2 -0.10 -0.47 -0.24 -0.04 1.64 0.78 2kmwA12 LEU 37 HB3 -0.28 0.30 -0.22 -0.04 1.64 1.41 2kmwA12 LEU 37 HG -0.02 0.15 0.19 -0.04 1.64 1.92 2kmwA12 LEU 37 HD13 -0.12 0.01 -0.26 -0.04 0.93 0.52 2kmwA12 LEU 37 HD23 0.08 -0.00 0.07 -0.04 0.89 1.00 2kmwA12 PHE 38 H -0.08 0.09 0.17 -0.55 8.34 7.97 2kmwA12 PHE 38 HA -0.22 0.07 0.96 -0.75 4.62 4.68 2kmwA12 PHE 38 HB2 -0.13 0.07 -0.01 -0.04 3.15 3.03 2kmwA12 PHE 38 HB3 -0.09 -0.04 0.05 -0.04 3.06 2.93 2kmwA12 PHE 38 HD2 -0.08 0.00 -0.08 -0.04 7.28 7.08 2kmwA12 PHE 38 HE2 -0.06 0.01 -0.02 -0.04 7.38 7.27 2kmwA12 PHE 38 HZ -0.06 0.01 -0.01 -0.04 7.32 7.22 2kmwA12 SER 39 H -0.49 0.77 0.50 -0.55 8.46 8.70 2kmwA12 SER 39 HA -0.33 0.01 1.21 -0.75 4.49 4.62 2kmwA12 SER 39 HB2 -0.59 0.03 -0.03 -0.04 3.95 3.32 2kmwA12 SER 39 HB3 -1.70 0.01 0.12 -0.04 3.93 2.32 2kmwA12 PHE 40 H -0.06 0.70 0.41 -0.55 8.34 8.84 2kmwA12 PHE 40 HA -0.13 0.27 1.16 -0.75 4.62 5.17 2kmwA12 PHE 40 HB2 0.03 -0.02 0.02 -0.04 3.15 3.13 2kmwA12 PHE 40 HB3 -0.03 0.06 0.23 -0.04 3.06 3.28 2kmwA12 PHE 40 HD2 -0.01 0.04 0.07 -0.04 7.28 7.34 2kmwA12 PHE 40 HE2 0.01 -0.01 -0.03 -0.04 7.38 7.31 2kmwA12 PHE 40 HZ 0.01 -0.04 -0.10 -0.04 7.32 7.15 2kmwA12 SER 41 H -0.31 0.81 0.38 -0.55 8.46 8.79 2kmwA12 SER 41 HA -0.49 0.10 0.84 -0.75 4.49 4.20 2kmwA12 SER 41 HB2 0.02 -0.00 -0.17 -0.04 3.95 3.76 2kmwA12 SER 41 HB3 0.29 -0.00 -0.02 -0.04 3.93 4.15 2kmwA12 ALA 42 H -0.33 0.36 0.15 -0.55 8.40 8.04 2kmwA12 ALA 42 HA -0.11 0.19 1.11 -0.75 4.34 4.77 2kmwA12 ALA 42 HB3 -0.06 0.05 -0.03 -0.04 1.41 1.33 2kmwA12 LEU 43 H 0.01 0.88 0.30 -0.55 8.37 9.02 2kmwA12 LEU 43 HA -0.02 0.18 0.90 -0.75 4.35 4.66 2kmwA12 LEU 43 HB2 0.00 -0.17 0.15 -0.04 1.64 1.58 2kmwA12 LEU 43 HB3 -0.03 -0.04 0.02 -0.04 1.64 1.55 2kmwA12 LEU 43 HG 0.05 0.13 -0.31 -0.04 1.64 1.47 2kmwA12 LEU 43 HD13 -0.02 -0.00 -0.25 -0.04 0.93 0.61 2kmwA12 LEU 43 HD23 -0.03 -0.01 -0.28 -0.04 0.89 0.53 2kmwA12 GLY 44 H -0.02 0.46 0.17 -0.55 8.43 8.50 2kmwA12 GLY 44 HA2 0.00 0.12 0.21 -0.51 4.01 3.83 2kmwA12 GLY 44 HA3 -0.01 0.07 0.22 -0.51 4.01 3.78 2kmwA12 ALA 45 H -0.01 0.15 0.04 -0.55 8.40 8.03 2kmwA12 ALA 45 HA -0.01 0.11 0.32 -0.75 4.34 4.01 2kmwA12 ALA 45 HB3 -0.01 0.01 0.07 -0.04 1.41 1.43 2kmwA12 GLN 46 H -0.01 -0.00 -0.60 -0.55 8.47 7.31 2kmwA12 GLN 46 HA -0.00 0.23 0.82 -0.75 4.36 4.65 2kmwA12 GLN 46 HB2 -0.01 -0.05 -0.04 -0.04 2.15 2.02 2kmwA12 GLN 46 HB3 -0.00 0.04 0.02 -0.04 2.02 2.04 2kmwA12 GLN 46 HG2 -0.02 -0.12 -0.22 -0.04 2.40 2.00 2kmwA12 GLN 46 HG3 -0.02 0.02 -0.07 -0.04 2.39 2.27 2kmwA12 GLN 46 HE21 -0.02 -0.07 -0.12 -0.04 6.97 6.73 2kmwA12 GLN 46 HE22 -0.01 0.01 -0.05 -0.04 7.69 7.60 2kmwA12 GLY 47 H 0.01 0.17 -0.13 -0.55 8.43 7.93 2kmwA12 GLY 47 HA2 0.02 0.01 0.33 -0.51 4.01 3.86 2kmwA12 GLY 47 HA3 0.02 0.04 0.47 -0.51 4.01 4.03 2kmwA12 GLU 48 H 0.02 0.13 -0.09 -0.55 8.60 8.12 2kmwA12 GLU 48 HA 0.05 0.22 0.83 -0.75 4.29 4.63 2kmwA12 GLU 48 HB2 0.02 0.10 -0.18 -0.04 2.09 1.98 2kmwA12 GLU 48 HB3 0.02 -0.10 -0.10 -0.04 1.99 1.78 2kmwA12 GLU 48 HG2 0.03 -0.03 -0.06 -0.04 2.34 2.24 2kmwA12 GLU 48 HG3 0.06 0.24 -0.05 -0.04 2.34 2.55 2kmwA12 ARG 49 H 0.09 0.16 0.14 -0.55 8.46 8.30 2kmwA12 ARG 49 HA 0.13 0.09 1.07 -0.75 4.34 4.87 2kmwA12 ARG 49 HB2 0.16 0.02 0.14 -0.04 1.90 2.18 2kmwA12 ARG 49 HB3 0.34 0.11 0.06 -0.04 1.80 2.26 2kmwA12 ARG 49 HG2 0.28 0.02 0.00 -0.04 1.67 1.93 2kmwA12 ARG 49 HG3 0.40 -0.02 -0.02 -0.04 1.67 1.99 2kmwA12 ARG 49 HD2 0.11 -0.12 -0.24 -0.04 3.22 2.94 2kmwA12 ARG 49 HD3 0.10 0.02 0.02 -0.04 3.22 3.32 2kmwA12 PHE 50 H 0.12 0.81 0.43 -0.55 8.34 9.15 2kmwA12 PHE 50 HA 0.03 0.43 1.04 -0.75 4.62 5.36 2kmwA12 PHE 50 HB2 -0.03 -0.05 -0.12 -0.04 3.15 2.91 2kmwA12 PHE 50 HB3 -0.05 -0.08 0.03 -0.04 3.06 2.92 2kmwA12 PHE 50 HD2 -0.02 0.25 0.16 -0.04 7.28 7.63 2kmwA12 PHE 50 HE2 -0.14 -0.01 -0.10 -0.04 7.38 7.09 2kmwA12 PHE 50 HZ -0.60 -0.03 -0.16 -0.04 7.32 6.48 2kmwA12 GLU 51 H 0.12 0.47 0.34 -0.55 8.60 8.98 2kmwA12 GLU 51 HA -0.18 0.27 1.04 -0.75 4.29 4.66 2kmwA12 GLU 51 HB2 0.02 -0.06 0.02 -0.04 2.09 2.03 2kmwA12 GLU 51 HB3 0.10 0.07 -0.11 -0.04 1.99 2.01 2kmwA12 GLU 51 HG2 0.09 0.13 0.12 -0.04 2.34 2.63 2kmwA12 GLU 51 HG3 0.06 -0.07 0.05 -0.04 2.34 2.34 2kmwA12 PHE 52 H -0.27 0.58 0.32 -0.55 8.34 8.41 2kmwA12 PHE 52 HA 0.01 0.08 0.49 -0.75 4.62 4.44 2kmwA12 PHE 52 HB2 0.10 -0.00 0.01 -0.04 3.15 3.22 2kmwA12 PHE 52 HB3 -0.05 0.14 -0.10 -0.04 3.06 3.01 2kmwA12 PHE 52 HD2 -0.56 -0.01 -0.26 -0.04 7.28 6.41 2kmwA12 PHE 52 HE2 -0.13 -0.00 -0.16 -0.04 7.38 7.04 2kmwA12 PHE 52 HZ -0.07 -0.00 -0.13 -0.04 7.32 7.08 2kmwA12 SER 53 H 0.12 0.24 0.12 -0.55 8.46 8.39 2kmwA12 SER 53 HA -0.09 0.22 1.14 -0.75 4.49 5.00 2kmwA12 SER 53 HB2 0.06 -0.01 -0.04 -0.04 3.95 3.92 2kmwA12 SER 53 HB3 0.05 0.01 0.10 -0.04 3.93 4.05 2kmwA12 LEU 54 H -0.03 0.53 0.22 -0.55 8.37 8.54 2kmwA12 LEU 54 HA 0.08 0.14 0.93 -0.75 4.35 4.75 2kmwA12 LEU 54 HB2 0.10 0.02 0.09 -0.04 1.64 1.81 2kmwA12 LEU 54 HB3 0.08 0.03 -0.07 -0.04 1.64 1.64 2kmwA12 LEU 54 HG 0.48 -0.03 -0.24 -0.04 1.64 1.81 2kmwA12 LEU 54 HD13 0.27 0.00 -0.11 -0.04 0.93 1.04 2kmwA12 LEU 54 HD23 0.16 0.03 -0.11 -0.04 0.89 0.93 2kmwA12 GLU 55 H 0.03 0.16 0.19 -0.55 8.60 8.43 2kmwA12 GLU 55 HA 0.02 0.19 0.95 -0.75 4.29 4.70 2kmwA12 GLU 55 HB2 0.02 -0.24 0.05 -0.04 2.09 1.87 2kmwA12 GLU 55 HB3 0.02 0.15 0.01 -0.04 1.99 2.12 2kmwA12 GLU 55 HG2 0.02 0.07 -0.07 -0.04 2.34 2.31 2kmwA12 GLU 55 HG3 0.02 -0.00 -0.06 -0.04 2.34 2.26 2kmwA12 LEU 56 H 0.02 0.78 0.11 -0.55 8.37 8.72 2kmwA12 LEU 56 HA 0.04 0.34 1.08 -0.75 4.35 5.05 2kmwA12 LEU 56 HB2 0.02 -0.12 -0.28 -0.04 1.64 1.22 2kmwA12 LEU 56 HB3 0.04 0.25 -0.10 -0.04 1.64 1.79 2kmwA12 LEU 56 HG 0.05 0.00 -0.14 -0.04 1.64 1.52 2kmwA12 LEU 56 HD13 0.04 0.01 -0.10 -0.04 0.93 0.84 2kmwA12 LEU 56 HD23 0.04 -0.07 -0.36 -0.04 0.89 0.45 2kmwA12 TYR 57 H 0.12 0.64 0.01 -0.55 8.29 8.51 2kmwA12 TYR 57 HA -0.09 0.10 0.53 -0.75 4.56 4.35 2kmwA12 TYR 57 HB2 -0.09 -0.01 -0.36 -0.04 3.06 2.55 2kmwA12 TYR 57 HB3 -0.07 0.08 -0.12 -0.04 2.98 2.82 2kmwA12 TYR 57 HD2 -0.29 0.01 -0.07 -0.04 7.15 6.75 2kmwA12 TYR 57 HE2 -1.72 -0.05 -0.02 -0.04 6.85 5.02 2kmwA12 GLY 58 H 0.10 0.10 -0.00 -0.55 8.43 8.08 2kmwA12 GLY 58 HA2 -0.12 0.17 0.92 -0.51 4.01 4.47 2kmwA12 GLY 58 HA3 0.11 -0.07 0.29 -0.51 4.01 3.83 2kmwA12 LYS 59 H -0.03 0.08 0.13 -0.55 8.42 8.05 2kmwA12 LYS 59 HA -0.00 0.33 0.40 -0.75 4.32 4.30 2kmwA12 LYS 59 HB2 -0.00 0.09 0.17 -0.04 1.87 2.09 2kmwA12 LYS 59 HB3 -0.04 0.00 0.15 -0.04 1.79 1.87 2kmwA12 LYS 59 HG2 -0.00 -0.05 0.17 -0.04 1.46 1.54 2kmwA12 LYS 59 HG3 0.02 -0.14 0.02 -0.04 1.46 1.32 2kmwA12 LYS 59 HD2 -0.02 0.03 0.05 -0.04 1.69 1.71 2kmwA12 LYS 59 HD3 0.00 -0.06 0.02 -0.04 1.68 1.60 2kmwA12 LYS 59 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.90 2kmwA12 LYS 59 HE3 -0.01 0.09 0.04 -0.04 2.99 3.08 2kmwA12 ILE 60 H 0.02 0.28 0.22 -0.55 8.25 8.22 2kmwA12 ILE 60 HA 0.06 0.04 0.79 -0.75 4.18 4.31 2kmwA12 ILE 60 HB 0.04 0.12 -0.11 -0.04 1.89 1.89 2kmwA12 ILE 60 HG12 0.02 -0.15 -0.09 -0.04 1.49 1.23 2kmwA12 ILE 60 HG13 0.04 0.04 -0.22 -0.04 1.21 1.03 2kmwA12 ILE 60 HG23 0.06 0.03 -0.14 -0.04 0.93 0.85 2kmwA12 ILE 60 HD13 0.03 0.04 -0.13 -0.04 0.88 0.78 2kmwA12 MET 61 H 0.04 0.65 0.19 -0.55 8.47 8.80 2kmwA12 MET 61 HA 0.03 0.04 0.81 -0.75 4.52 4.65 2kmwA12 MET 61 HB2 0.05 0.12 -0.22 -0.04 2.15 2.05 2kmwA12 MET 61 HB3 0.07 0.15 0.15 -0.04 2.03 2.37 2kmwA12 MET 61 HG2 0.06 -0.34 -0.07 -0.04 2.63 2.24 2kmwA12 MET 61 HG3 0.03 0.03 0.05 -0.04 2.56 2.63 2kmwA12 MET 61 HE3 0.02 -0.01 0.02 -0.04 2.10 2.08 2kmwA12 THR 62 H 0.02 0.22 0.11 -0.55 8.28 8.09 2kmwA12 THR 62 HA 0.02 0.08 0.04 -0.75 4.39 3.78 2kmwA12 THR 62 HB 0.01 -0.01 -0.02 -0.04 4.32 4.26 2kmwA12 THR 62 HG23 -0.00 0.01 0.01 -0.04 1.22 1.19 2kmwA12 GLU 63 H 0.04 -0.07 -0.53 -0.55 8.60 7.49 2kmwA12 GLU 63 HA 0.03 0.12 0.44 -0.75 4.29 4.13 2kmwA12 GLU 63 HB2 0.03 -0.04 0.05 -0.04 2.09 2.09 2kmwA12 GLU 63 HB3 0.06 -0.05 0.09 -0.04 1.99 2.06 2kmwA12 GLU 63 HG2 0.04 -0.02 -0.02 -0.04 2.34 2.30 2kmwA12 GLU 63 HG3 0.06 0.02 -0.15 -0.04 2.34 2.24 2kmwA12 TYR 64 H 0.13 0.03 -0.03 -0.55 8.29 7.86 2kmwA12 TYR 64 HA -0.04 0.07 0.43 -0.75 4.56 4.27 2kmwA12 TYR 64 HB2 -0.03 -0.03 0.07 -0.04 3.06 3.03 2kmwA12 TYR 64 HB3 -0.04 -0.00 0.20 -0.04 2.98 3.10 2kmwA12 TYR 64 HD2 -0.05 -0.04 -0.02 -0.04 7.15 7.00 2kmwA12 TYR 64 HE2 -0.05 -0.01 -0.08 -0.04 6.85 6.67 2kmwA12 ARG 65 H -0.29 0.32 0.26 -0.55 8.46 8.21 2kmwA12 ARG 65 HA -0.63 0.23 0.58 -0.75 4.34 3.76 2kmwA12 ARG 65 HB2 -0.78 -0.07 -0.13 -0.04 1.90 0.88 2kmwA12 ARG 65 HB3 -0.42 -0.05 0.17 -0.04 1.80 1.45 2kmwA12 ARG 65 HG2 0.02 -0.06 -0.22 -0.04 1.67 1.38 2kmwA12 ARG 65 HG3 -0.07 0.02 -0.93 -0.04 1.67 0.65 2kmwA12 ARG 65 HD2 -0.03 -0.03 0.16 -0.04 3.22 3.29 2kmwA12 ARG 65 HD3 0.26 -0.10 -0.04 -0.04 3.22 3.30 2kmwA12 LYS 66 H -0.65 0.58 0.30 -0.55 8.42 8.10 2kmwA12 LYS 66 HA -0.09 0.17 0.98 -0.75 4.32 4.63 2kmwA12 LYS 66 HB2 -0.36 -0.02 -0.15 -0.04 1.87 1.30 2kmwA12 LYS 66 HB3 -0.26 -0.02 0.04 -0.04 1.79 1.50 2kmwA12 LYS 66 HG2 -0.06 0.02 0.11 -0.04 1.46 1.49 2kmwA12 LYS 66 HG3 -0.08 -0.02 -0.01 -0.04 1.46 1.31 2kmwA12 LYS 66 HD2 -0.07 -0.08 -0.22 -0.04 1.69 1.28 2kmwA12 LYS 66 HD3 -0.03 0.12 -0.13 -0.04 1.68 1.60 2kmwA12 LYS 66 HE2 -0.02 -0.05 -0.01 -0.04 2.99 2.87 2kmwA12 LYS 66 HE3 -0.01 0.02 0.00 -0.04 2.99 2.96 2kmwA12 ASN 67 H 0.09 0.19 0.20 -0.55 8.53 8.46 2kmwA12 ASN 67 HA 0.07 0.31 1.26 -0.75 4.76 5.65 2kmwA12 ASN 67 HB2 0.14 0.01 -0.16 -0.04 2.88 2.83 2kmwA12 ASN 67 HB3 0.59 -0.04 -0.10 -0.04 2.79 3.20 2kmwA12 ASN 67 HD21 0.02 -0.02 -0.15 -0.04 7.03 6.83 2kmwA12 ASN 67 HD22 0.01 0.00 -0.07 -0.04 7.74 7.64 2kmwA12 VAL 68 H -0.00 0.73 0.41 -0.55 8.24 8.83 2kmwA12 VAL 68 HA 0.01 0.17 0.95 -0.75 4.13 4.50 2kmwA12 VAL 68 HB -0.00 -0.04 0.15 -0.04 2.12 2.19 2kmwA12 VAL 68 HG13 0.01 0.00 -0.05 -0.04 0.97 0.89 2kmwA12 VAL 68 HG23 -0.02 0.01 -0.09 -0.04 0.95 0.80 2kmwA12 GLY 69 H 0.01 0.26 0.21 -0.55 8.43 8.36 2kmwA12 GLY 69 HA2 0.01 0.29 1.18 -0.51 4.01 4.98 2kmwA12 GLY 69 HA3 0.01 0.03 0.28 -0.51 4.01 3.82 2kmwA12 LEU 70 H 0.01 0.24 0.25 -0.55 8.37 8.32 2kmwA12 LEU 70 HA 0.00 0.21 0.74 -0.75 4.35 4.55 2kmwA12 LEU 70 HB2 0.01 0.05 -0.10 -0.04 1.64 1.56 2kmwA12 LEU 70 HB3 0.01 -0.20 0.19 -0.04 1.64 1.60 2kmwA12 LEU 70 HG 0.01 -0.01 0.02 -0.04 1.64 1.61 2kmwA12 LEU 70 HD13 0.00 -0.00 -0.15 -0.04 0.93 0.74 2kmwA12 LEU 70 HD23 0.00 0.02 0.10 -0.04 0.89 0.98 2kmwA12 ARG 71 H 0.00 0.12 0.22 -0.55 8.46 8.26 2kmwA12 ARG 71 HA -0.01 0.27 0.96 -0.75 4.34 4.81 2kmwA12 ARG 71 HB2 0.00 0.00 0.03 -0.04 1.90 1.89 2kmwA12 ARG 71 HB3 0.00 -0.01 0.03 -0.04 1.80 1.78 2kmwA12 ARG 71 HG2 -0.01 -0.03 0.15 -0.04 1.67 1.74 2kmwA12 ARG 71 HG3 -0.01 0.05 0.11 -0.04 1.67 1.78 2kmwA12 ARG 71 HD2 -0.00 0.01 0.02 -0.04 3.22 3.21 2kmwA12 ARG 71 HD3 -0.00 0.01 0.01 -0.04 3.22 3.20 2kmwA12 ASN 72 H 0.00 -0.06 0.14 -0.55 8.53 8.06 2kmwA12 ASN 72 HA -0.02 0.02 0.41 -0.75 4.76 4.41 2kmwA12 ASN 72 HB2 -0.00 0.16 -0.01 -0.04 2.88 2.98 2kmwA12 ASN 72 HB3 -0.01 0.10 -0.14 -0.04 2.79 2.69 2kmwA12 ASN 72 HD21 0.02 0.04 -0.22 -0.04 7.03 6.82 2kmwA12 ASN 72 HD22 0.03 -0.01 -0.16 -0.04 7.74 7.56 2kmwA12 ILE 73 H -0.01 0.66 0.31 -0.55 8.25 8.66 2kmwA12 ILE 73 HA 0.02 0.15 0.95 -0.75 4.18 4.55 2kmwA12 ILE 73 HB 0.01 -0.03 0.15 -0.04 1.89 1.98 2kmwA12 ILE 73 HG12 -0.02 0.16 -0.10 -0.04 1.49 1.49 2kmwA12 ILE 73 HG13 -0.01 -0.04 -0.11 -0.04 1.21 1.01 2kmwA12 ILE 73 HG23 0.03 -0.00 -0.24 -0.04 0.93 0.67 2kmwA12 ILE 73 HD13 -0.00 0.00 -0.20 -0.04 0.88 0.65 2kmwA12 ILE 74 H 0.04 0.76 0.33 -0.55 8.25 8.83 2kmwA12 ILE 74 HA 0.07 0.19 0.99 -0.75 4.18 4.67 2kmwA12 ILE 74 HB 0.01 0.02 0.24 -0.04 1.89 2.11 2kmwA12 ILE 74 HG12 0.07 -0.05 -0.16 -0.04 1.49 1.31 2kmwA12 ILE 74 HG13 0.04 0.02 -0.14 -0.04 1.21 1.09 2kmwA12 ILE 74 HG23 0.03 -0.02 -0.19 -0.04 0.93 0.71 2kmwA12 ILE 74 HD13 0.07 -0.01 -0.08 -0.04 0.88 0.83 2kmwA12 PHE 75 H 0.14 0.78 0.29 -0.55 8.34 9.00 2kmwA12 PHE 75 HA -0.10 0.15 0.89 -0.75 4.62 4.80 2kmwA12 PHE 75 HB2 0.01 -0.01 -0.08 -0.04 3.15 3.03 2kmwA12 PHE 75 HB3 0.02 -0.04 0.16 -0.04 3.06 3.15 2kmwA12 PHE 75 HD2 -0.01 -0.05 -0.23 -0.04 7.28 6.95 2kmwA12 PHE 75 HE2 -0.04 0.02 -0.23 -0.04 7.38 7.08 2kmwA12 PHE 75 HZ -0.06 0.09 -0.17 -0.04 7.32 7.14 2kmwA12 SER 76 H -0.45 0.74 0.30 -0.55 8.46 8.51 2kmwA12 SER 76 HA -0.46 0.27 0.91 -0.75 4.49 4.46 2kmwA12 SER 76 HB2 -0.40 -0.00 0.19 -0.04 3.95 3.70 2kmwA12 SER 76 HB3 -0.39 0.00 -0.07 -0.04 3.93 3.43 2kmwA12 ILE 77 H -0.18 0.75 0.33 -0.55 8.25 8.61 2kmwA12 ILE 77 HA -0.31 0.22 1.06 -0.75 4.18 4.40 2kmwA12 ILE 77 HB -0.02 -0.08 0.08 -0.04 1.89 1.82 2kmwA12 ILE 77 HG12 -0.42 0.05 -0.22 -0.04 1.49 0.85 2kmwA12 ILE 77 HG13 -0.27 0.00 -0.30 -0.04 1.21 0.60 2kmwA12 ILE 77 HG23 -0.02 0.05 -0.12 -0.04 0.93 0.80 2kmwA12 ILE 77 HD13 0.23 -0.01 -0.15 -0.04 0.88 0.91 2kmwA12 GLN 78 H 0.01 0.53 0.28 -0.55 8.47 8.74 2kmwA12 GLN 78 HA 0.04 0.15 0.85 -0.75 4.36 4.65 2kmwA12 GLN 78 HB2 0.33 -0.06 0.05 -0.04 2.15 2.43 2kmwA12 GLN 78 HB3 0.23 0.01 0.18 -0.04 2.02 2.39 2kmwA12 GLN 78 HG2 0.04 0.22 -0.07 -0.04 2.40 2.54 2kmwA12 GLN 78 HG3 0.02 0.11 0.13 -0.04 2.39 2.61 2kmwA12 GLN 78 HE21 -0.07 0.01 -0.02 -0.04 6.97 6.84 2kmwA12 GLN 78 HE22 -0.24 -0.05 -0.01 -0.04 7.69 7.35 2kmwA12 LYS 79 H 0.02 0.45 0.31 -0.55 8.42 8.65 2kmwA12 LYS 79 HA 0.07 -0.01 0.62 -0.75 4.32 4.25 2kmwA12 LYS 79 HB2 0.16 -0.01 -0.03 -0.04 1.87 1.95 2kmwA12 LYS 79 HB3 0.10 -0.04 0.02 -0.04 1.79 1.83 2kmwA12 LYS 79 HG2 0.13 0.34 -0.38 -0.04 1.46 1.51 2kmwA12 LYS 79 HG3 0.28 -0.11 -0.28 -0.04 1.46 1.31 2kmwA12 LYS 79 HD2 -0.05 -0.08 0.04 -0.04 1.69 1.57 2kmwA12 LYS 79 HD3 0.03 -0.06 0.24 -0.04 1.68 1.85 2kmwA12 LYS 79 HE2 0.18 -0.01 0.01 -0.04 2.99 3.14 2kmwA12 LYS 79 HE3 0.01 -0.12 0.09 -0.04 2.99 2.93 2kmwA12 GLU 80 H 0.07 0.36 0.22 -0.55 8.60 8.69 2kmwA12 GLU 80 HA 0.04 0.02 0.34 -0.75 4.29 3.94 2kmwA12 GLU 80 HB2 0.03 0.09 -0.67 -0.04 2.09 1.50 2kmwA12 GLU 80 HB3 0.04 0.00 -0.07 -0.04 1.99 1.92 2kmwA12 GLU 80 HG2 0.02 -0.01 -0.06 -0.04 2.34 2.24 2kmwA12 GLU 80 HG3 0.02 -0.01 -0.27 -0.04 2.34 2.04 2kmwA12 GLU 81 H 0.07 0.10 -0.01 -0.55 8.60 8.22 2kmwA12 GLU 81 HA 0.05 0.19 0.58 -0.75 4.29 4.36 2kmwA12 GLU 81 HB2 0.05 -0.19 0.22 -0.04 2.09 2.12 2kmwA12 GLU 81 HB3 0.04 0.04 0.08 -0.04 1.99 2.11 2kmwA12 GLU 81 HG2 0.07 0.04 0.10 -0.04 2.34 2.50 2kmwA12 GLU 81 HG3 0.10 0.02 -0.06 -0.04 2.34 2.36 2kmwA12 ARG 82 H 0.07 0.07 0.14 -0.55 8.46 8.19 2kmwA12 ARG 82 HA 0.15 0.22 0.47 -0.75 4.34 4.43 2kmwA12 ARG 82 HB2 0.06 -0.04 0.10 -0.04 1.90 1.98 2kmwA12 ARG 82 HB3 0.09 0.01 0.05 -0.04 1.80 1.91 2kmwA12 ARG 82 HG2 0.06 0.05 -0.01 -0.04 1.67 1.74 2kmwA12 ARG 82 HG3 0.06 -0.04 -0.03 -0.04 1.67 1.62 2kmwA12 ARG 82 HD2 0.03 -0.02 0.03 -0.04 3.22 3.22 2kmwA12 ARG 82 HD3 0.04 0.00 0.01 -0.04 3.22 3.23 2kmwA12 SER 83 H 0.10 -0.01 -0.03 -0.55 8.46 7.97 2kmwA12 SER 83 HA -0.08 0.17 0.75 -0.75 4.49 4.58 2kmwA12 SER 83 HB2 0.09 -0.03 0.06 -0.04 3.95 4.04 2kmwA12 SER 83 HB3 -0.03 0.06 -0.04 -0.04 3.93 3.88 2kmwA12 TRP 84 H -0.26 0.22 0.11 -0.55 7.97 7.49 2kmwA12 TRP 84 HA 0.15 0.14 0.90 -0.75 4.62 5.05 2kmwA12 TRP 84 HB2 0.12 0.04 -0.04 -0.04 3.23 3.32 2kmwA12 TRP 84 HB3 0.08 0.05 -0.10 -0.04 3.23 3.22 2kmwA12 TRP 84 HD1 0.09 0.09 -0.26 -0.04 7.22 7.10 2kmwA12 TRP 84 HE1 -0.03 -0.02 -0.07 -0.04 10.20 10.03 2kmwA12 TRP 84 HE3 0.03 0.11 -0.03 -0.04 7.59 7.65 2kmwA12 TRP 84 HZ2 -0.05 -0.01 -0.02 -0.04 7.44 7.32 2kmwA12 TRP 84 HZ3 0.00 0.08 0.08 -0.04 7.13 7.25 2kmwA12 TRP 84 HH2 -0.02 -0.01 0.03 -0.04 7.19 7.14 2kmwA12 TRP 85 H 0.47 0.12 0.02 -0.55 7.97 8.04 2kmwA12 TRP 85 HA 0.03 0.13 0.49 -0.75 4.62 4.52 2kmwA12 TRP 85 HB2 0.15 0.05 -0.04 -0.04 3.23 3.35 2kmwA12 TRP 85 HB3 0.24 0.02 -0.29 -0.04 3.23 3.17 2kmwA12 TRP 85 HD1 0.10 -0.23 -0.01 -0.04 7.22 7.04 2kmwA12 TRP 85 HE1 -0.00 0.05 0.01 -0.04 10.20 10.21 2kmwA12 TRP 85 HE3 0.03 -0.02 -0.14 -0.04 7.59 7.42 2kmwA12 TRP 85 HZ2 0.08 0.02 -0.01 -0.04 7.44 7.49 2kmwA12 TRP 85 HZ3 0.01 -0.00 -0.05 -0.04 7.13 7.05 2kmwA12 TRP 85 HH2 0.05 0.01 -0.02 -0.04 7.19 7.20 2kmwA12 THR 86 H -0.53 0.15 0.10 -0.55 8.28 7.46 2kmwA12 THR 86 HA 0.27 0.15 0.45 -0.75 4.39 4.50 2kmwA12 THR 86 HB -0.06 0.03 0.07 -0.04 4.32 4.32 2kmwA12 THR 86 HG23 -0.16 0.01 -0.02 -0.04 1.22 1.01 2kmwA12 ARG 87 H 0.65 0.05 -0.25 -0.55 8.46 8.35 2kmwA12 ARG 87 HA 0.09 0.19 0.88 -0.75 4.34 4.75 2kmwA12 ARG 87 HB2 0.23 -0.00 0.13 -0.04 1.90 2.21 2kmwA12 ARG 87 HB3 0.03 0.09 0.03 -0.04 1.80 1.91 2kmwA12 ARG 87 HG2 0.14 0.08 -0.10 -0.04 1.67 1.75 2kmwA12 ARG 87 HG3 0.21 -0.13 -0.21 -0.04 1.67 1.50 2kmwA12 ARG 87 HD2 0.11 0.00 -0.04 -0.04 3.22 3.26 2kmwA12 ARG 87 HD3 0.13 -0.02 -0.01 -0.04 3.22 3.29 2kmwA12 LEU 88 H -0.08 0.29 -0.14 -0.55 8.37 7.90 2kmwA12 LEU 88 HA 0.22 0.04 0.46 -0.75 4.35 4.31 2kmwA12 LEU 88 HB2 0.10 0.01 0.08 -0.04 1.64 1.79 2kmwA12 LEU 88 HB3 0.15 0.11 -0.04 -0.04 1.64 1.81 2kmwA12 LEU 88 HG -0.17 0.01 -0.32 -0.04 1.64 1.13 2kmwA12 LEU 88 HD13 0.06 0.01 -0.10 -0.04 0.93 0.86 2kmwA12 LEU 88 HD23 -0.63 -0.00 -0.06 -0.04 0.89 0.16 2kmwA12 LEU 89 H -0.12 0.05 -0.38 -0.55 8.37 7.38 2kmwA12 LEU 89 HA -0.05 0.30 0.77 -0.75 4.35 4.61 2kmwA12 LEU 89 HB2 -0.13 0.02 -0.00 -0.04 1.64 1.48 2kmwA12 LEU 89 HB3 -0.08 0.01 -0.07 -0.04 1.64 1.46 2kmwA12 LEU 89 HG -0.19 0.02 0.01 -0.04 1.64 1.44 2kmwA12 LEU 89 HD13 -0.11 0.02 -0.07 -0.04 0.93 0.73 2kmwA12 LEU 89 HD23 -0.58 -0.03 -0.06 -0.04 0.89 0.18 2kmwA12 LYS 90 H 0.02 0.75 0.00 -0.55 8.42 8.64 2kmwA12 LYS 90 HA 0.06 0.12 0.37 -0.75 4.32 4.11 2kmwA12 LYS 90 HB2 0.07 0.08 -0.72 -0.04 1.87 1.27 2kmwA12 LYS 90 HB3 0.03 -0.10 -0.29 -0.04 1.79 1.38 2kmwA12 LYS 90 HG2 0.03 0.07 -0.09 -0.04 1.46 1.43 2kmwA12 LYS 90 HG3 0.03 -0.05 -0.10 -0.04 1.46 1.30 2kmwA12 LYS 90 HD2 0.14 -0.02 0.08 -0.04 1.69 1.85 2kmwA12 LYS 90 HD3 0.14 0.08 -0.01 -0.04 1.68 1.85 2kmwA12 LYS 90 HE2 0.09 0.01 0.03 -0.04 2.99 3.07 2kmwA12 LYS 90 HE3 0.03 0.01 0.00 -0.04 2.99 3.00 2kmwA12 SER 91 H -0.01 0.10 -0.27 -0.55 8.46 7.73 2kmwA12 SER 91 HA -0.01 0.11 0.63 -0.75 4.49 4.46 2kmwA12 SER 91 HB2 -0.03 -0.01 0.11 -0.04 3.95 3.97 2kmwA12 SER 91 HB3 -0.01 0.09 0.12 -0.04 3.93 4.09 2kmwA12 GLU 92 H -0.04 0.61 -0.24 -0.55 8.60 8.39 2kmwA12 GLU 92 HA -0.07 0.11 -0.00 -0.75 4.29 3.57 2kmwA12 GLU 92 HB2 -0.11 -0.03 0.11 -0.04 2.09 2.02 2kmwA12 GLU 92 HB3 -0.17 0.07 0.01 -0.04 1.99 1.86 2kmwA12 GLU 92 HG2 -0.05 0.13 0.08 -0.04 2.34 2.46 2kmwA12 GLU 92 HG3 -0.05 -0.03 -0.15 -0.04 2.34 2.07 2kmwA12 GLU 93 H -0.02 -0.01 -0.87 -0.55 8.60 7.15 2kmwA12 GLU 93 HA -0.01 0.18 0.90 -0.75 4.29 4.60 2kmwA12 GLU 93 HB2 -0.01 0.02 0.00 -0.04 2.09 2.06 2kmwA12 GLU 93 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.94 2kmwA12 GLU 93 HG2 -0.01 -0.07 -0.05 -0.04 2.34 2.16 2kmwA12 GLU 93 HG3 -0.01 0.09 0.06 -0.04 2.34 2.43 2kmwA12 LYS 94 H -0.02 0.16 -0.03 -0.55 8.42 7.97 2kmwA12 LYS 94 HA -0.01 0.10 0.40 -0.75 4.32 4.06 2kmwA12 LYS 94 HB2 -0.01 -0.07 -0.12 -0.04 1.87 1.63 2kmwA12 LYS 94 HB3 -0.02 -0.04 -0.12 -0.04 1.79 1.57 2kmwA12 LYS 94 HG2 0.01 -0.00 0.12 -0.04 1.46 1.55 2kmwA12 LYS 94 HG3 0.00 0.24 -0.15 -0.04 1.46 1.51 2kmwA12 LYS 94 HD2 0.00 -0.05 -0.08 -0.04 1.69 1.53 2kmwA12 LYS 94 HD3 0.00 -0.03 -0.05 -0.04 1.68 1.56 2kmwA12 LYS 94 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 2kmwA12 LYS 94 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.91 2kmwA12 PRO 95 HA -0.06 0.02 0.44 -0.51 4.44 4.33 2kmwA12 PRO 95 HB2 -0.08 0.00 0.19 -0.04 2.28 2.35 2kmwA12 PRO 95 HB3 -0.11 -0.02 0.08 -0.04 2.02 1.93 2kmwA12 PRO 95 HG2 -0.04 0.07 0.07 -0.04 2.03 2.08 2kmwA12 PRO 95 HG3 -0.10 0.00 0.05 -0.04 2.03 1.94 2kmwA12 PRO 95 HD2 -0.01 0.13 0.15 -0.04 3.68 3.91 2kmwA12 PRO 95 HD3 -0.02 0.17 0.10 -0.04 3.65 3.85 2kmwA12 ALA 96 H -0.11 0.26 0.08 -0.55 8.40 8.09 2kmwA12 ALA 96 HA -0.23 0.16 0.39 -0.75 4.34 3.91 2kmwA12 ALA 96 HB3 -0.84 0.06 0.01 -0.04 1.41 0.60 2kmwA12 PRO 97 HA -0.03 0.13 0.46 -0.51 4.44 4.49 2kmwA12 PRO 97 HB2 0.04 0.05 0.03 -0.04 2.28 2.36 2kmwA12 PRO 97 HB3 0.00 0.03 0.12 -0.04 2.02 2.13 2kmwA12 PRO 97 HG2 0.08 0.05 0.04 -0.04 2.03 2.16 2kmwA12 PRO 97 HG3 0.03 0.06 0.07 -0.04 2.03 2.15 2kmwA12 PRO 97 HD2 -0.28 0.13 0.23 -0.04 3.68 3.72 2kmwA12 PRO 97 HD3 -0.09 0.17 0.13 -0.04 3.65 3.82 2kmwA12 TYR 98 H -0.56 0.06 -0.38 -0.55 8.29 6.86 2kmwA12 TYR 98 HA 0.02 0.19 0.80 -0.75 4.56 4.82 2kmwA12 TYR 98 HB2 0.00 0.07 0.21 -0.04 3.06 3.29 2kmwA12 TYR 98 HB3 0.02 0.02 0.02 -0.04 2.98 3.00 2kmwA12 TYR 98 HD2 0.03 -0.02 -0.14 -0.04 7.15 6.98 2kmwA12 TYR 98 HE2 0.07 -0.01 -0.04 -0.04 6.85 6.83 2kmwA12 ILE 99 H -0.14 0.34 -0.39 -0.55 8.25 7.51 2kmwA12 ILE 99 HA 0.09 0.41 1.08 -0.75 4.18 5.01 2kmwA12 ILE 99 HB -0.11 -0.01 0.14 -0.04 1.89 1.87 2kmwA12 ILE 99 HG12 0.08 0.01 -0.12 -0.04 1.49 1.42 2kmwA12 ILE 99 HG13 0.11 -0.02 -0.26 -0.04 1.21 0.99 2kmwA12 ILE 99 HG23 0.10 -0.01 -0.14 -0.04 0.93 0.84 2kmwA12 ILE 99 HD13 -0.02 -0.01 -0.16 -0.04 0.88 0.64 2kmwA12 LYS 100 H 0.06 0.83 0.44 -0.55 8.42 9.19 2kmwA12 LYS 100 HA 0.03 0.20 0.87 -0.75 4.32 4.67 2kmwA12 LYS 100 HB2 -0.14 -0.00 -0.02 -0.04 1.87 1.67 2kmwA12 LYS 100 HB3 -0.19 -0.11 0.19 -0.04 1.79 1.65 2kmwA12 LYS 100 HG2 0.08 0.10 -0.15 -0.04 1.46 1.45 2kmwA12 LYS 100 HG3 0.05 0.03 -0.37 -0.04 1.46 1.12 2kmwA12 LYS 100 HD2 0.24 -0.03 0.00 -0.04 1.69 1.87 2kmwA12 LYS 100 HD3 0.11 0.04 -0.05 -0.04 1.68 1.74 2kmwA12 LYS 100 HE2 0.06 0.00 -0.08 -0.04 2.99 2.93 2kmwA12 LYS 100 HE3 0.05 -0.01 -0.05 -0.04 2.99 2.93 2kmwA12 VAL 101 H -0.80 0.17 0.20 -0.55 8.24 7.27 2kmwA12 VAL 101 HA -0.92 0.23 1.06 -0.75 4.13 3.74 2kmwA12 VAL 101 HB -1.71 -0.04 0.13 -0.04 2.12 0.46 2kmwA12 VAL 101 HG13 -1.09 0.02 -0.09 -0.04 0.97 -0.23 2kmwA12 VAL 101 HG23 -0.45 0.01 -0.01 -0.04 0.95 0.46 2kmwA12 ASP 102 H -0.54 0.65 0.14 -0.55 8.40 8.10 2kmwA12 ASP 102 HA -0.37 0.13 0.81 -0.75 4.63 4.46 2kmwA12 ASP 102 HB2 -0.10 0.06 -0.10 -0.04 2.71 2.53 2kmwA12 ASP 102 HB3 -0.09 0.02 -0.06 -0.04 2.70 2.52 2kmwA12 TRP 103 H -0.23 0.37 0.09 -0.55 7.97 7.65 2kmwA12 TRP 103 HA -0.39 0.11 0.39 -0.75 4.62 3.98 2kmwA12 TRP 103 HB2 -0.16 0.01 0.06 -0.04 3.23 3.10 2kmwA12 TRP 103 HB3 -0.26 0.04 0.13 -0.04 3.23 3.10 2kmwA12 TRP 103 HD1 -0.78 0.01 -0.00 -0.04 7.22 6.40 2kmwA12 TRP 103 HE1 -0.36 0.01 0.02 -0.04 10.20 9.84 2kmwA12 TRP 103 HE3 -0.11 -0.07 0.09 -0.04 7.59 7.46 2kmwA12 TRP 103 HZ2 -0.12 0.00 0.08 -0.04 7.44 7.37 2kmwA12 TRP 103 HZ3 -0.06 -0.02 0.05 -0.04 7.13 7.06 2kmwA12 TRP 103 HH2 -0.06 0.01 0.07 -0.04 7.19 7.17 2kmwA12 ASN 104 H 0.04 -0.08 -0.65 -0.55 8.53 7.29 2kmwA12 ASN 104 HA 0.09 0.25 0.75 -0.75 4.76 5.10 2kmwA12 ASN 104 HB2 0.08 0.02 -0.03 -0.04 2.88 2.91 2kmwA12 ASN 104 HB3 0.05 -0.07 -0.00 -0.04 2.79 2.73 2kmwA12 ASN 104 HD21 0.05 0.01 -0.01 -0.04 7.03 7.04 2kmwA12 ASN 104 HD22 0.04 0.01 -0.04 -0.04 7.74 7.71 2kmwA12 LYS 105 H 0.03 -0.00 -0.14 -0.55 8.42 7.75 2kmwA12 LYS 105 HA -0.03 0.15 0.42 -0.75 4.32 4.10 2kmwA12 LYS 105 HB2 -0.01 0.01 -0.12 -0.04 1.87 1.72 2kmwA12 LYS 105 HB3 -0.19 0.02 -0.01 -0.04 1.79 1.57 2kmwA12 LYS 105 HG2 0.06 -0.10 -0.07 -0.04 1.46 1.31 2kmwA12 LYS 105 HG3 0.22 -0.00 -0.12 -0.04 1.46 1.52 2kmwA12 LYS 105 HD2 0.17 0.04 -0.10 -0.04 1.69 1.75 2kmwA12 LYS 105 HD3 0.06 0.04 -0.28 -0.04 1.68 1.45 2kmwA12 LYS 105 HE2 0.11 0.00 -0.12 -0.04 2.99 2.94 2kmwA12 LYS 105 HE3 0.08 0.04 -0.12 -0.04 2.99 2.94 2kmwA12 TRP 106 H 0.19 -0.02 -0.67 -0.55 7.97 6.92 2kmwA12 TRP 106 HA -0.16 0.04 0.43 -0.75 4.62 4.18 2kmwA12 TRP 106 HB2 -0.04 -0.02 -0.05 -0.04 3.23 3.08 2kmwA12 TRP 106 HB3 -0.03 0.06 -0.14 -0.04 3.23 3.07 2kmwA12 TRP 106 HD1 -0.28 -0.05 0.11 -0.04 7.22 6.96 2kmwA12 TRP 106 HE1 -0.34 -0.03 0.07 -0.04 10.20 9.86 2kmwA12 TRP 106 HE3 0.01 0.04 -0.05 -0.04 7.59 7.55 2kmwA12 TRP 106 HZ2 -0.02 -0.00 0.02 -0.04 7.44 7.39 2kmwA12 TRP 106 HZ3 0.02 -0.01 0.00 -0.04 7.13 7.10 2kmwA12 TRP 106 HH2 0.02 -0.01 0.01 -0.04 7.19 7.18 2kmwA12 CYS 107 H -0.44 0.26 0.24 -0.55 8.50 8.00 2kmwA12 CYS 107 HA -0.16 0.01 0.35 -0.75 4.58 4.03 2kmwA12 CYS 107 HB2 -0.30 0.04 0.20 -0.04 2.97 2.87 2kmwA12 CYS 107 HB3 -0.34 -0.02 0.12 -0.04 2.97 2.69 2kmwA12 ASP 108 H -0.05 0.15 0.20 -0.55 8.40 8.15 2kmwA12 ASP 108 HA 0.03 0.14 0.68 -0.75 4.63 4.72 2kmwA12 ASP 108 HB2 -0.01 -0.05 0.21 -0.04 2.71 2.82 2kmwA12 ASP 108 HB3 0.01 -0.15 0.04 -0.04 2.70 2.56 2kmwA12 GLU 109 H 0.01 0.27 0.11 -0.55 8.60 8.44 2kmwA12 GLU 109 HA -0.03 0.10 0.50 -0.75 4.29 4.11 2kmwA12 GLU 109 HB2 0.00 0.01 0.20 -0.04 2.09 2.26 2kmwA12 GLU 109 HB3 -0.01 0.03 0.06 -0.04 1.99 2.02 2kmwA12 GLU 109 HG2 -0.06 -0.01 -0.09 -0.04 2.34 2.14 2kmwA12 GLU 109 HG3 -0.05 0.14 0.02 -0.04 2.34 2.41 2kmwA12 ASP 110 H -0.01 0.37 0.21 -0.55 8.40 8.42 2kmwA12 ASP 110 HA -0.00 0.02 0.24 -0.75 4.63 4.13 2kmwA12 ASP 110 HB2 -0.00 0.20 -0.14 -0.04 2.71 2.74 2kmwA12 ASP 110 HB3 -0.00 -0.02 0.19 -0.04 2.70 2.83 2kmwA12 GLU 111 H 0.00 0.10 -0.54 -0.55 8.60 7.61 2kmwA12 GLU 111 HA 0.01 0.20 0.47 -0.75 4.29 4.22 2kmwA12 GLU 111 HB2 0.02 0.00 -0.06 -0.04 2.09 2.01 2kmwA12 GLU 111 HB3 0.01 -0.02 0.00 -0.04 1.99 1.94 2kmwA12 GLU 111 HG2 0.03 0.05 -0.02 -0.04 2.34 2.35 2kmwA12 GLU 111 HG3 0.01 -0.03 -0.09 -0.04 2.34 2.19 2kmwA12 GLU 112 H 0.00 0.08 -0.14 -0.55 8.60 8.00 2kmwA12 GLU 112 HA 0.01 0.15 0.48 -0.75 4.29 4.17 2kmwA12 GLU 112 HB2 0.00 0.04 0.10 -0.04 2.09 2.19 2kmwA12 GLU 112 HB3 0.00 0.02 0.16 -0.04 1.99 2.13 2kmwA12 GLU 112 HG2 0.01 0.06 -0.00 -0.04 2.34 2.36 2kmwA12 GLU 112 HG3 0.01 -0.11 -0.02 -0.04 2.34 2.18 2kmwA12 VAL 113 H 0.00 0.56 -0.91 -0.55 8.24 7.35 2kmwA12 VAL 113 HA 0.00 0.07 0.18 -0.75 4.13 3.63 2kmwA12 VAL 113 HB 0.00 0.28 0.05 -0.04 2.12 2.42 2kmwA12 VAL 113 HG13 0.00 0.04 -0.00 -0.04 0.97 0.96 2kmwA12 VAL 113 HG23 0.00 -0.01 0.00 -0.04 0.95 0.91 2kmwA12 ASN 114 H 0.00 0.16 -0.21 -0.55 8.53 7.94 2kmwA12 ASN 114 HA 0.00 0.14 0.39 -0.75 4.76 4.54 2kmwA12 ASN 114 HB2 0.00 0.03 0.06 -0.04 2.88 2.93 2kmwA12 ASN 114 HB3 0.00 0.02 -0.00 -0.04 2.79 2.77 2kmwA12 ASN 114 HD21 0.00 -0.00 -0.04 -0.04 7.03 6.95 2kmwA12 ASN 114 HD22 0.00 0.01 -0.02 -0.04 7.74 7.69 2kmwA12 SER 115 H 0.00 0.03 -0.34 -0.55 8.46 7.60 2kmwA12 SER 115 HA 0.00 0.14 0.58 -0.75 4.49 4.45 2kmwA12 SER 115 HB2 0.00 0.15 0.07 -0.04 3.95 4.13 2kmwA12 SER 115 HB3 0.00 0.03 0.06 -0.04 3.93 3.99 2kmwA12 GLU 116 H 0.00 0.14 -0.34 -0.55 8.60 7.86 2kmwA12 GLU 116 HA 0.00 0.11 0.46 -0.75 4.29 4.10 2kmwA12 GLU 116 HB2 0.00 -0.01 0.05 -0.04 2.09 2.09 2kmwA12 GLU 116 HB3 0.00 0.08 0.13 -0.04 1.99 2.15 2kmwA12 GLU 116 HG2 0.00 0.04 -0.17 -0.04 2.34 2.17 2kmwA12 GLU 116 HG3 -0.00 -0.01 0.02 -0.04 2.34 2.31 2kmwA12 THR 117 H 0.00 0.40 -0.06 -0.55 8.28 8.08 2kmwA12 THR 117 HA 0.00 0.07 0.34 -0.75 4.39 4.05 2kmwA12 THR 117 HB 0.00 0.01 0.10 -0.04 4.32 4.40 2kmwA12 THR 117 HG23 0.00 -0.02 -0.05 -0.04 1.22 1.11 2kmwA12 ALA 118 H 0.00 0.06 -0.78 -0.55 8.40 7.13 2kmwA12 ALA 118 HA 0.00 -0.08 0.47 -0.75 4.34 3.97 2kmwA12 ALA 118 HB3 0.00 0.06 0.08 -0.04 1.41 1.51 2kmwA12 SER 119 H 0.00 0.03 0.22 -0.55 8.46 8.17 2kmwA12 SER 119 HA 0.00 0.18 0.59 -0.75 4.49 4.51 2kmwA12 SER 119 HB2 0.00 -0.03 0.05 -0.04 3.95 3.93 2kmwA12 SER 119 HB3 0.00 0.07 0.07 -0.04 3.93 4.03 2kmwA12 ASP 120 H 0.00 0.18 0.16 -0.55 8.40 8.20 2kmwA12 ASP 120 HA 0.00 0.15 0.93 -0.75 4.63 4.97 2kmwA12 ASP 120 HB2 0.00 0.06 -0.07 -0.04 2.71 2.67 2kmwA12 ASP 120 HB3 0.00 -0.03 0.07 -0.04 2.70 2.71 2kmwA12 ASP 121 H 0.01 0.17 0.14 -0.55 8.40 8.16 2kmwA12 ASP 121 HA 0.01 0.13 0.70 -0.75 4.63 4.73 2kmwA12 ASP 121 HB2 0.01 0.06 0.07 -0.04 2.71 2.81 2kmwA12 ASP 121 HB3 0.02 -0.15 0.06 -0.04 2.70 2.59 2kmwA12 GLU 122 H 0.02 0.09 0.19 -0.55 8.60 8.34 2kmwA12 GLU 122 HA 0.01 0.23 0.60 -0.75 4.29 4.37 2kmwA12 GLU 122 HB2 0.02 0.05 0.04 -0.04 2.09 2.16 2kmwA12 GLU 122 HB3 0.01 0.04 0.05 -0.04 1.99 2.05 2kmwA12 GLU 122 HG2 0.03 -0.05 -0.28 -0.04 2.34 1.99 2kmwA12 GLU 122 HG3 0.02 0.04 -0.02 -0.04 2.34 2.34 2kmwA12 SER 123 H 0.03 -0.08 -0.03 -0.55 8.46 7.83 2kmwA12 SER 123 HA 0.06 -0.01 0.29 -0.75 4.49 4.07 2kmwA12 SER 123 HB2 0.04 0.00 0.08 -0.04 3.95 4.03 2kmwA12 SER 123 HB3 0.02 -0.03 -0.05 -0.04 3.93 3.84 2kmwA12 ALA 124 H 0.06 0.04 -0.04 -0.55 8.40 7.90 2kmwA12 ALA 124 HA 0.07 0.20 0.72 -0.75 4.34 4.58 2kmwA12 ALA 124 HB3 0.03 0.00 0.04 -0.04 1.41 1.43 2kmwA12 PHE 125 H 0.17 0.29 0.17 -0.55 8.34 8.42 2kmwA12 PHE 125 HA 0.00 0.14 0.87 -0.75 4.62 4.87 2kmwA12 PHE 125 HB2 0.00 0.03 -0.05 -0.04 3.15 3.09 2kmwA12 PHE 125 HB3 0.00 0.00 -0.03 -0.04 3.06 3.00 2kmwA12 PHE 125 HD2 0.00 -0.02 -0.17 -0.04 7.28 7.04 2kmwA12 PHE 125 HE2 0.00 -0.02 -0.04 -0.04 7.38 7.28 2kmwA12 PHE 125 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.26 2kmwA12 VAL 126 H -0.56 0.22 0.16 -0.55 8.24 7.52 2kmwA12 VAL 126 HA -0.02 0.18 0.91 -0.75 4.13 4.45 2kmwA12 VAL 126 HB -0.16 -0.00 0.07 -0.04 2.12 1.99 2kmwA12 VAL 126 HG13 -0.05 -0.00 -0.09 -0.04 0.97 0.78 2kmwA12 VAL 126 HG23 -0.06 0.02 -0.21 -0.04 0.95 0.66 2kmwA12 ASN 127 H 0.00 0.23 0.04 -0.55 8.53 8.26 2kmwA12 ASN 127 HA -0.03 0.08 0.58 -0.75 4.76 4.64 2kmwA12 ASN 127 HB2 0.16 0.10 -0.24 -0.04 2.88 2.86 2kmwA12 ASN 127 HB3 0.12 -0.01 -0.00 -0.04 2.79 2.86 2kmwA12 ASN 127 HD21 0.11 -0.00 -0.08 -0.04 7.03 7.01 2kmwA12 ASN 127 HD22 0.07 0.00 -0.09 -0.04 7.74 7.68 2kmwA12 GLN 128 H -0.01 0.26 0.08 -0.55 8.47 8.26 2kmwA12 GLN 128 HA 0.01 0.15 0.91 -0.75 4.36 4.68 2kmwA12 GLN 128 HB2 -0.01 -0.03 -0.04 -0.04 2.15 2.04 2kmwA12 GLN 128 HB3 -0.00 0.04 0.07 -0.04 2.02 2.08 2kmwA12 GLN 128 HG2 0.00 0.07 0.08 -0.04 2.40 2.51 2kmwA12 GLN 128 HG3 -0.00 0.03 0.02 -0.04 2.39 2.39 2kmwA12 GLN 128 HE21 0.01 0.06 0.07 -0.04 6.97 7.07 2kmwA12 GLN 128 HE22 0.01 -0.01 0.08 -0.04 7.69 7.72 2kmwA12 ASP 129 H 0.01 0.17 0.08 -0.55 8.40 8.11 2kmwA12 ASP 129 HA 0.01 0.25 0.81 -0.75 4.63 4.94 2kmwA12 ASP 129 HB2 0.01 0.04 0.14 -0.04 2.71 2.86 2kmwA12 ASP 129 HB3 0.02 0.00 -0.21 -0.04 2.70 2.47 2kmwA12 SER 130 H 0.01 0.05 -0.02 -0.55 8.46 7.95 2kmwA12 SER 130 HA 0.01 0.09 0.56 -0.75 4.49 4.39 2kmwA12 SER 130 HB2 0.00 0.01 0.19 -0.04 3.95 4.11 2kmwA12 SER 130 HB3 0.00 0.04 0.06 -0.04 3.93 3.99 2kmwA12 GLU 131 H 0.00 0.36 0.25 -0.55 8.60 8.67 2kmwA12 GLU 131 HA 0.00 0.10 0.70 -0.75 4.29 4.34 2kmwA12 GLU 131 HB2 0.00 0.00 -0.33 -0.04 2.09 1.73 2kmwA12 GLU 131 HB3 0.00 0.02 0.06 -0.04 1.99 2.02 2kmwA12 GLU 131 HG2 0.00 0.02 0.04 -0.04 2.34 2.35 2kmwA12 GLU 131 HG3 0.00 -0.01 -0.05 -0.04 2.34 2.24 2kmwA12 SER 132 H 0.00 0.28 0.13 -0.55 8.46 8.32 2kmwA12 SER 132 HA 0.00 0.12 0.67 -0.75 4.49 4.53 2kmwA12 SER 132 HB2 0.00 -0.01 -0.02 -0.04 3.95 3.88 2kmwA12 SER 132 HB3 0.00 0.10 -0.12 -0.04 3.93 3.87 2kmwA12 SER 133 H 0.00 0.23 0.07 -0.55 8.46 8.21 2kmwA12 SER 133 HA 0.00 0.09 0.61 -0.75 4.49 4.44 2kmwA12 SER 133 HB2 0.00 -0.03 0.03 -0.04 3.95 3.91 2kmwA12 SER 133 HB3 -0.00 0.04 -0.01 -0.04 3.93 3.92 2kmwA12 ASP 134 H -0.00 0.18 0.13 -0.55 8.40 8.17 2kmwA12 ASP 134 HA 0.00 0.18 0.99 -0.75 4.63 5.05 2kmwA12 ASP 134 HB2 0.00 -0.03 0.01 -0.04 2.71 2.64 2kmwA12 ASP 134 HB3 -0.00 0.02 0.05 -0.04 2.70 2.72 2kmwA12 ASP 135 H -0.00 0.13 0.17 -0.55 8.40 8.15 2kmwA12 ASP 135 HA -0.00 0.23 0.78 -0.75 4.63 4.88 2kmwA12 ASP 135 HB2 -0.00 0.03 -0.05 -0.04 2.71 2.65 2kmwA12 ASP 135 HB3 -0.00 -0.00 -0.01 -0.04 2.70 2.64 2kmwA12 ASP 136 H -0.01 0.22 0.02 -0.55 8.40 8.08 2kmwA12 ASP 136 HA -0.01 0.01 0.52 -0.75 4.63 4.40 2kmwA12 ASP 136 HB2 -0.01 -0.02 0.06 -0.04 2.71 2.70 2kmwA12 ASP 136 HB3 -0.01 0.16 -0.20 -0.04 2.70 2.61 2kmwA12 GLY 137 H -0.02 0.14 -0.03 -0.55 8.43 7.98 2kmwA12 GLY 137 HA2 -0.03 0.07 0.23 -0.51 4.01 3.76 2kmwA12 GLY 137 HA3 -0.04 0.11 0.59 -0.51 4.01 4.16 2kmwA12 LEU 138 H -0.03 0.19 0.05 -0.55 8.37 8.03 2kmwA12 LEU 138 HA -0.07 0.21 0.95 -0.75 4.35 4.69 2kmwA12 LEU 138 HB2 -0.01 0.01 0.21 -0.04 1.64 1.81 2kmwA12 LEU 138 HB3 0.01 0.04 0.07 -0.04 1.64 1.71 2kmwA12 LEU 138 HG 0.01 0.05 0.01 -0.04 1.64 1.67 2kmwA12 LEU 138 HD13 0.01 0.06 -0.10 -0.04 0.93 0.86 2kmwA12 LEU 138 HD23 -0.01 -0.08 -0.06 -0.04 0.89 0.70 2kmwA12 LEU 139 H -0.21 0.29 -0.08 -0.55 8.37 7.83 2kmwA12 LEU 139 HA -0.04 0.18 0.78 -0.75 4.35 4.52 2kmwA12 LEU 139 HB2 -0.07 0.01 -0.11 -0.04 1.64 1.43 2kmwA12 LEU 139 HB3 -0.14 0.01 0.12 -0.04 1.64 1.58 2kmwA12 LEU 139 HG -0.04 -0.03 -0.12 -0.04 1.64 1.41 2kmwA12 LEU 139 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.86 2kmwA12 LEU 139 HD23 -0.04 0.00 -0.02 -0.04 0.89 0.79 2kmwA12 TYR 140 H 0.06 0.27 -0.07 -0.55 8.29 8.00 2kmwA12 TYR 140 HA 0.00 0.11 0.71 -0.75 4.56 4.63 2kmwA12 TYR 140 HB2 0.00 -0.05 -0.01 -0.04 3.06 2.97 2kmwA12 TYR 140 HB3 0.00 0.03 -0.02 -0.04 2.98 2.94 2kmwA12 TYR 140 HD2 0.00 -0.04 0.06 -0.04 7.15 7.13 2kmwA12 TYR 140 HE2 0.00 -0.01 0.02 -0.04 6.85 6.82 2kmwA12 LEU 141 H 0.17 0.17 -0.08 -0.55 8.37 8.08 2kmwA12 LEU 141 HA 0.05 0.19 0.47 -0.75 4.35 4.31 2kmwA12 LEU 141 HB2 0.05 0.07 -0.08 -0.04 1.64 1.63 2kmwA12 LEU 141 HB3 0.04 -0.02 0.12 -0.04 1.64 1.75 2kmwA12 LEU 141 HG 0.02 -0.08 -0.03 -0.04 1.64 1.52 2kmwA12 LEU 141 HD13 0.02 0.02 0.00 -0.04 0.93 0.93 2kmwA12 LEU 141 HD23 0.02 0.01 0.01 -0.04 0.89 0.89 2kmwA12 PRO 142 HA 0.01 0.08 0.70 -0.51 4.44 4.73 2kmwA12 PRO 142 HB2 -0.05 0.03 0.15 -0.04 2.28 2.37 2kmwA12 PRO 142 HB3 -0.04 0.04 0.08 -0.04 2.02 2.06 2kmwA12 PRO 142 HG2 -0.10 0.07 0.09 -0.04 2.03 2.05 2kmwA12 PRO 142 HG3 -0.18 0.04 0.03 -0.04 2.03 1.87 2kmwA12 PRO 142 HD2 -0.01 0.15 0.01 -0.04 3.68 3.79 2kmwA12 PRO 142 HD3 0.03 0.06 -0.23 -0.04 3.65 3.47 2kmwA12 ASP 143 H 0.01 0.29 -0.05 -0.55 8.40 8.09 2kmwA12 ASP 143 HA -0.00 0.17 0.67 -0.75 4.63 4.72 2kmwA12 ASP 143 HB2 0.00 0.09 -0.15 -0.04 2.71 2.61 2kmwA12 ASP 143 HB3 0.01 0.00 0.07 -0.04 2.70 2.74 2kmwA12 LEU 144 H -0.00 0.20 -0.01 -0.55 8.37 8.01 2kmwA12 LEU 144 HA -0.00 0.06 0.26 -0.75 4.35 3.91 2kmwA12 LEU 144 HB2 0.00 0.19 -0.42 -0.04 1.64 1.36 2kmwA12 LEU 144 HB3 0.00 0.04 0.10 -0.04 1.64 1.74 2kmwA12 LEU 144 HG -0.00 -0.05 -0.15 -0.04 1.64 1.40 2kmwA12 LEU 144 HD13 -0.00 0.01 -0.06 -0.04 0.93 0.85 2kmwA12 LEU 144 HD23 -0.00 0.01 0.01 -0.04 0.89 0.86 2kmwA12 GLU 145 H 0.00 -0.06 -0.35 -0.55 8.60 7.65 2kmwA12 GLU 145 HA 0.01 0.02 0.23 -0.75 4.29 3.80 2kmwA12 GLU 145 HB2 0.00 0.14 -0.07 -0.04 2.09 2.12 2kmwA12 GLU 145 HB3 0.01 0.04 0.18 -0.04 1.99 2.17 2kmwA12 GLU 145 HG2 0.01 0.04 -0.01 -0.04 2.34 2.33 2kmwA12 GLU 145 HG3 0.01 0.00 0.02 -0.04 2.34 2.33 2kmwA12 LYS 146 H 0.01 0.21 -0.23 -0.55 8.42 7.85 2kmwA12 LYS 146 HA 0.00 0.05 0.33 -0.75 4.32 3.95 2kmwA12 LYS 146 HB2 0.01 0.16 0.13 -0.04 1.87 2.13 2kmwA12 LYS 146 HB3 0.01 -0.04 0.19 -0.04 1.79 1.91 2kmwA12 LYS 146 HG2 0.00 -0.02 0.01 -0.04 1.46 1.42 2kmwA12 LYS 146 HG3 0.00 -0.05 -0.11 -0.04 1.46 1.26 2kmwA12 LYS 146 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 2kmwA12 LYS 146 HD3 0.00 0.03 -0.02 -0.04 1.68 1.65 2kmwA12 LYS 146 HE2 0.00 0.11 0.00 -0.04 2.99 3.06 2kmwA12 LYS 146 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 2kmwA12 ALA 147 H 0.00 0.39 0.22 -0.55 8.40 8.47 2kmwA12 ALA 147 HA 0.01 -0.01 0.53 -0.75 4.34 4.11 2kmwA12 ALA 147 HB3 0.01 0.02 -0.03 -0.04 1.41 1.37 2kmwA12 ARG 148 H 0.00 0.11 0.04 -0.55 8.46 8.06 2kmwA12 ARG 148 HA 0.00 -0.01 0.35 -0.75 4.34 3.93 2kmwA12 ARG 148 HB2 0.00 -0.03 -0.05 -0.04 1.90 1.78 2kmwA12 ARG 148 HB3 0.00 0.18 0.12 -0.04 1.80 2.07 2kmwA12 ARG 148 HG2 0.00 -0.00 0.01 -0.04 1.67 1.64 2kmwA12 ARG 148 HG3 0.00 -0.03 -0.13 -0.04 1.67 1.48 2kmwA12 ARG 148 HD2 0.00 -0.00 -0.00 -0.04 3.22 3.18 2kmwA12 ARG 148 HD3 0.00 -0.01 -0.04 -0.04 3.22 3.14 2kmwA12 ASN 149 H 0.00 0.13 0.03 -0.55 8.53 8.14 2kmwA12 ASN 149 HA 0.00 0.19 0.97 -0.75 4.76 5.17 2kmwA12 ASN 149 HB2 0.00 -0.02 0.10 -0.04 2.88 2.92 2kmwA12 ASN 149 HB3 0.00 0.03 -0.01 -0.04 2.79 2.77 2kmwA12 ASN 149 HD21 0.00 0.12 -0.07 -0.04 7.03 7.05 2kmwA12 ASN 149 HD22 0.00 -0.02 -0.00 -0.04 7.74 7.67 2kmwA12 LYS 150 H 0.00 0.19 0.02 -0.55 8.42 8.07 2kmwA12 LYS 150 HA 0.00 0.25 0.75 -0.75 4.32 4.57 2kmwA12 LYS 150 HB2 0.00 0.03 0.06 -0.04 1.87 1.92 2kmwA12 LYS 150 HB3 0.00 0.02 0.05 -0.04 1.79 1.82 2kmwA12 LYS 150 HG2 0.00 0.04 -0.10 -0.04 1.46 1.36 2kmwA12 LYS 150 HG3 0.00 -0.02 -0.25 -0.04 1.46 1.15 2kmwA12 LYS 150 HD2 0.00 -0.00 -0.05 -0.04 1.69 1.60 2kmwA12 LYS 150 HD3 0.00 0.01 -0.03 -0.04 1.68 1.63 2kmwA12 LYS 150 HE2 0.00 -0.00 0.01 -0.04 2.99 2.95 2kmwA12 LYS 150 HE3 0.00 0.00 -0.01 -0.04 2.99 2.95