============================================================================= 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. TYR 1 0.840 16.416 -11.472 8.944 -99.200 -91.000 TYR 8 0.840 5.848 -8.011 -4.200 -99.200 -91.000 HIS 14 0.900 7.352 -1.361 -11.884 -99.200 -91.000 PHE 15 1.000 10.638 -3.795 -5.531 -99.200 -91.000 HIS 34 0.900 14.079 7.509 -3.316 -99.200 -91.000 TYR 48 0.840 -0.531 4.887 10.973 -99.200 -91.000 TYR 57 0.840 0.025 12.745 3.336 -99.200 -91.000 TYR 67 0.840 -2.747 12.919 -2.251 -99.200 -91.000 PHE 78 1.000 -5.119 2.102 2.731 -99.200 -91.000 HIS 86 0.900 1.699 -16.685 0.156 -99.200 -91.000 TYR 87 0.840 -0.514 -14.311 -3.591 -99.200 -91.000 TYR 90 0.840 -3.605 -4.521 3.144 -99.200 -91.000 HIS 95 0.900 -15.725 6.675 0.986 -99.200 -91.000 TRP 100 1.040 -14.870 2.164 -3.696 -99.200 -91.000 TRP6 100 1.020 -14.276 4.418 -4.040 -99.200 -91.000 PHE 101 1.000 -13.812 -4.439 -2.542 -99.200 -91.000 HIS 117 0.900 -17.325 -5.110 -7.605 -99.200 -91.000 TYR 118 0.840 -12.003 -10.861 -9.640 -99.200 -91.000 PHE 125 1.000 -3.502 -4.056 -1.720 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k43A19 TYR 1 HA 0.00 -0.12 0.16 -0.75 4.56 3.85 2k43A19 TYR 1 HB2 0.01 0.03 0.05 -0.04 3.06 3.11 2k43A19 TYR 1 HB3 0.00 -0.08 -0.04 -0.04 2.98 2.82 2k43A19 TYR 1 HD2 0.00 -0.06 -0.07 -0.04 7.15 6.98 2k43A19 TYR 1 HE2 0.00 -0.00 -0.04 -0.04 6.85 6.76 2k43A19 LYS 2 H 0.03 0.21 0.11 -0.55 8.42 8.22 2k43A19 LYS 2 HA 0.06 0.20 0.46 -0.75 4.32 4.29 2k43A19 LYS 2 HB2 0.04 -0.05 0.01 -0.04 1.87 1.84 2k43A19 LYS 2 HB3 0.06 0.09 -0.25 -0.04 1.79 1.64 2k43A19 LYS 2 HG2 0.02 -0.01 -0.30 -0.04 1.46 1.14 2k43A19 LYS 2 HG3 0.03 -0.01 -0.09 -0.04 1.46 1.35 2k43A19 LYS 2 HD2 0.02 0.04 -0.08 -0.04 1.69 1.62 2k43A19 LYS 2 HD3 0.00 -0.03 0.10 -0.04 1.68 1.71 2k43A19 LYS 2 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.93 2k43A19 LYS 2 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.91 2k43A19 LYS 3 H 0.03 0.28 0.04 -0.55 8.42 8.22 2k43A19 LYS 3 HA 0.02 0.06 0.17 -0.75 4.32 3.81 2k43A19 LYS 3 HB2 0.02 0.00 0.04 -0.04 1.87 1.88 2k43A19 LYS 3 HB3 0.01 -0.06 0.01 -0.04 1.79 1.70 2k43A19 LYS 3 HG2 0.01 0.24 0.09 -0.04 1.46 1.75 2k43A19 LYS 3 HG3 0.01 -0.07 0.03 -0.04 1.46 1.39 2k43A19 LYS 3 HD2 0.00 -0.07 0.05 -0.04 1.69 1.63 2k43A19 LYS 3 HD3 0.00 0.01 0.14 -0.04 1.68 1.79 2k43A19 LYS 3 HE2 -0.01 -0.05 0.04 -0.04 2.99 2.93 2k43A19 LYS 3 HE3 -0.01 0.09 0.11 -0.04 2.99 3.14 2k43A19 PRO 4 HA 0.03 0.11 0.58 -0.51 4.44 4.65 2k43A19 PRO 4 HB2 0.01 0.04 -0.11 -0.04 2.28 2.18 2k43A19 PRO 4 HB3 0.02 -0.01 -0.05 -0.04 2.02 1.94 2k43A19 PRO 4 HG2 0.00 0.04 -0.00 -0.04 2.03 2.03 2k43A19 PRO 4 HG3 0.01 0.04 -0.01 -0.04 2.03 2.02 2k43A19 PRO 4 HD2 0.02 0.15 0.19 -0.04 3.68 4.00 2k43A19 PRO 4 HD3 0.02 0.15 0.08 -0.04 3.65 3.85 2k43A19 LYS 5 H 0.03 0.63 0.10 -0.55 8.42 8.62 2k43A19 LYS 5 HA 0.03 0.10 1.02 -0.75 4.32 4.72 2k43A19 LYS 5 HB2 0.05 0.03 0.07 -0.04 1.87 1.99 2k43A19 LYS 5 HB3 0.06 0.04 -0.17 -0.04 1.79 1.68 2k43A19 LYS 5 HG2 0.05 -0.04 -0.14 -0.04 1.46 1.30 2k43A19 LYS 5 HG3 0.04 -0.13 -0.18 -0.04 1.46 1.15 2k43A19 LYS 5 HD2 0.06 -0.01 -0.00 -0.04 1.69 1.69 2k43A19 LYS 5 HD3 0.06 0.10 -0.19 -0.04 1.68 1.62 2k43A19 LYS 5 HE2 0.05 -0.03 -0.04 -0.04 2.99 2.92 2k43A19 LYS 5 HE3 0.05 0.08 -0.02 -0.04 2.99 3.05 2k43A19 LEU 6 H 0.07 0.75 0.31 -0.55 8.37 8.95 2k43A19 LEU 6 HA 0.07 0.37 1.11 -0.75 4.35 5.15 2k43A19 LEU 6 HB2 0.11 -0.08 0.11 -0.04 1.64 1.73 2k43A19 LEU 6 HB3 -0.07 0.04 0.04 -0.04 1.64 1.60 2k43A19 LEU 6 HG 0.00 0.27 0.11 -0.04 1.64 1.98 2k43A19 LEU 6 HD13 0.39 -0.08 -0.03 -0.04 0.93 1.16 2k43A19 LEU 6 HD23 -0.53 -0.01 -0.07 -0.04 0.89 0.24 2k43A19 LEU 7 H 0.16 0.22 0.22 -0.55 8.37 8.43 2k43A19 LEU 7 HA 0.14 0.26 1.00 -0.75 4.35 5.00 2k43A19 LEU 7 HB2 0.10 0.07 -0.07 -0.04 1.64 1.70 2k43A19 LEU 7 HB3 0.11 -0.03 0.16 -0.04 1.64 1.84 2k43A19 LEU 7 HG 0.07 0.00 -0.28 -0.04 1.64 1.39 2k43A19 LEU 7 HD13 0.15 0.02 -0.18 -0.04 0.93 0.88 2k43A19 LEU 7 HD23 0.04 -0.02 -0.20 -0.04 0.89 0.67 2k43A19 TYR 8 H 0.25 0.59 0.17 -0.55 8.29 8.75 2k43A19 TYR 8 HA 0.05 0.08 0.45 -0.75 4.56 4.38 2k43A19 TYR 8 HB2 0.01 -0.19 0.11 -0.04 3.06 2.96 2k43A19 TYR 8 HB3 0.14 0.33 0.24 -0.04 2.98 3.65 2k43A19 TYR 8 HD2 0.11 -0.09 0.01 -0.04 7.15 7.14 2k43A19 TYR 8 HE2 0.07 -0.02 -0.01 -0.04 6.85 6.84 2k43A19 CYS 9 H -0.05 0.09 -0.22 -0.55 8.50 7.77 2k43A19 CYS 9 HA -0.17 0.37 1.13 -0.75 4.58 5.16 2k43A19 CYS 9 HB2 -0.70 0.00 0.06 -0.04 2.97 2.29 2k43A19 CYS 9 HB3 -0.55 0.12 -0.45 -0.04 2.97 2.06 2k43A19 SER 10 H -0.00 0.27 -0.08 -0.55 8.46 8.10 2k43A19 SER 10 HA -0.06 0.22 -0.03 -0.75 4.49 3.86 2k43A19 SER 10 HB2 -0.06 -0.01 0.28 -0.04 3.95 4.12 2k43A19 SER 10 HB3 -0.03 -0.08 -0.05 -0.04 3.93 3.73 2k43A19 ASN 11 H 0.01 0.16 0.05 -0.55 8.53 8.21 2k43A19 ASN 11 HA 0.15 0.17 0.77 -0.75 4.76 5.10 2k43A19 ASN 11 HB2 0.10 0.01 0.10 -0.04 2.88 3.05 2k43A19 ASN 11 HB3 0.05 -0.02 0.21 -0.04 2.79 2.99 2k43A19 ASN 11 HD21 0.24 -0.02 0.00 -0.04 7.03 7.21 2k43A19 ASN 11 HD22 0.27 0.01 -0.02 -0.04 7.74 7.97 2k43A19 GLY 12 H 0.21 0.32 0.09 -0.55 8.43 8.50 2k43A19 GLY 12 HA2 0.00 0.14 0.50 -0.51 4.01 4.14 2k43A19 GLY 12 HA3 -0.04 -0.09 0.25 -0.51 4.01 3.62 2k43A19 GLY 13 H -0.15 0.12 -0.07 -0.55 8.43 7.79 2k43A19 GLY 13 HA2 -0.34 0.11 0.24 -0.51 4.01 3.51 2k43A19 GLY 13 HA3 -0.24 0.08 0.53 -0.51 4.01 3.86 2k43A19 HIS 14 H -0.14 0.17 0.06 -0.55 8.41 7.95 2k43A19 HIS 14 HA -0.56 0.12 0.30 -0.75 4.63 3.74 2k43A19 HIS 14 HB2 -0.12 -0.17 -0.23 -0.04 3.26 2.70 2k43A19 HIS 14 HB3 -0.10 0.12 -0.30 -0.04 3.20 2.88 2k43A19 HIS 14 HD2 -0.21 0.16 0.22 -0.04 6.97 7.09 2k43A19 HIS 14 HE1 -0.04 0.04 0.11 -0.04 7.75 7.81 2k43A19 PHE 15 H -0.12 0.17 0.01 -0.55 8.34 7.84 2k43A19 PHE 15 HA 0.09 0.27 0.98 -0.75 4.62 5.21 2k43A19 PHE 15 HB2 0.01 0.09 0.12 -0.04 3.15 3.32 2k43A19 PHE 15 HB3 0.04 0.05 -0.00 -0.04 3.06 3.11 2k43A19 PHE 15 HD2 0.02 -0.09 -0.11 -0.04 7.28 7.06 2k43A19 PHE 15 HE2 -0.17 -0.01 -0.14 -0.04 7.38 7.03 2k43A19 PHE 15 HZ -0.11 0.03 -0.11 -0.04 7.32 7.09 2k43A19 LEU 16 H 0.22 0.22 0.27 -0.55 8.37 8.53 2k43A19 LEU 16 HA 0.07 0.24 0.15 -0.75 4.35 4.06 2k43A19 LEU 16 HB2 0.10 -0.00 0.07 -0.04 1.64 1.77 2k43A19 LEU 16 HB3 0.11 -0.09 0.28 -0.04 1.64 1.89 2k43A19 LEU 16 HG 0.05 -0.09 -0.20 -0.04 1.64 1.36 2k43A19 LEU 16 HD13 0.06 -0.03 -0.12 -0.04 0.93 0.80 2k43A19 LEU 16 HD23 0.05 0.03 -0.32 -0.04 0.89 0.61 2k43A19 ARG 17 H 0.04 0.66 0.53 -0.55 8.46 9.14 2k43A19 ARG 17 HA 0.08 0.27 0.76 -0.75 4.34 4.69 2k43A19 ARG 17 HB2 0.08 -0.02 -0.12 -0.04 1.90 1.80 2k43A19 ARG 17 HB3 0.01 0.08 0.16 -0.04 1.80 2.01 2k43A19 ARG 17 HG2 -0.10 0.11 -0.31 -0.04 1.67 1.33 2k43A19 ARG 17 HG3 0.01 -0.11 -0.02 -0.04 1.67 1.51 2k43A19 ARG 17 HD2 -0.09 -0.04 -0.09 -0.04 3.22 2.97 2k43A19 ARG 17 HD3 0.01 -0.03 -0.08 -0.04 3.22 3.08 2k43A19 ILE 18 H 0.03 0.32 0.26 -0.55 8.25 8.31 2k43A19 ILE 18 HA 0.01 0.32 1.17 -0.75 4.18 4.93 2k43A19 ILE 18 HB 0.03 -0.15 0.15 -0.04 1.89 1.87 2k43A19 ILE 18 HG12 0.06 0.23 0.25 -0.04 1.49 1.99 2k43A19 ILE 18 HG13 -0.01 -0.14 -0.12 -0.04 1.21 0.90 2k43A19 ILE 18 HG23 0.05 0.09 -0.11 -0.04 0.93 0.92 2k43A19 ILE 18 HD13 0.06 -0.03 -0.11 -0.04 0.88 0.75 2k43A19 LEU 19 H -0.00 0.32 0.35 -0.55 8.37 8.49 2k43A19 LEU 19 HA -0.08 0.27 0.64 -0.75 4.35 4.44 2k43A19 LEU 19 HB2 -0.01 -0.06 0.11 -0.04 1.64 1.63 2k43A19 LEU 19 HB3 -0.03 -0.01 0.08 -0.04 1.64 1.64 2k43A19 LEU 19 HG -0.07 0.04 -0.24 -0.04 1.64 1.33 2k43A19 LEU 19 HD13 -0.03 -0.00 -0.04 -0.04 0.93 0.81 2k43A19 LEU 19 HD23 -0.14 0.07 0.10 -0.04 0.89 0.88 2k43A19 PRO 20 HA 0.03 0.07 0.22 -0.51 4.44 4.25 2k43A19 PRO 20 HB2 0.01 0.05 0.02 -0.04 2.28 2.33 2k43A19 PRO 20 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 2k43A19 PRO 20 HG2 0.00 0.06 0.05 -0.04 2.03 2.11 2k43A19 PRO 20 HG3 0.00 0.08 0.04 -0.04 2.03 2.12 2k43A19 PRO 20 HD2 -0.01 0.12 0.12 -0.04 3.68 3.87 2k43A19 PRO 20 HD3 -0.04 0.20 0.22 -0.04 3.65 3.99 2k43A19 ASP 21 H 0.01 0.02 -0.98 -0.55 8.40 6.91 2k43A19 ASP 21 HA 0.02 0.19 0.69 -0.75 4.63 4.77 2k43A19 ASP 21 HB2 0.01 -0.02 -0.09 -0.04 2.71 2.57 2k43A19 ASP 21 HB3 0.01 0.04 0.05 -0.04 2.70 2.76 2k43A19 GLY 22 H 0.06 0.34 -0.04 -0.55 8.43 8.24 2k43A19 GLY 22 HA2 0.18 -0.07 0.16 -0.51 4.01 3.77 2k43A19 GLY 22 HA3 0.16 0.18 0.58 -0.51 4.01 4.42 2k43A19 THR 23 H 0.07 0.26 0.20 -0.55 8.28 8.27 2k43A19 THR 23 HA 0.10 0.18 0.98 -0.75 4.39 4.89 2k43A19 THR 23 HB 0.02 0.01 0.03 -0.04 4.32 4.34 2k43A19 THR 23 HG23 0.03 0.02 -0.08 -0.04 1.22 1.15 2k43A19 VAL 24 H 0.07 0.22 0.18 -0.55 8.24 8.16 2k43A19 VAL 24 HA 0.03 0.37 0.96 -0.75 4.13 4.73 2k43A19 VAL 24 HB 0.01 0.04 -0.02 -0.04 2.12 2.12 2k43A19 VAL 24 HG13 0.03 -0.07 0.03 -0.04 0.97 0.92 2k43A19 VAL 24 HG23 0.03 0.00 -0.15 -0.04 0.95 0.79 2k43A19 ASP 25 H 0.02 0.56 0.20 -0.55 8.40 8.63 2k43A19 ASP 25 HA 0.02 -0.03 1.07 -0.75 4.63 4.94 2k43A19 ASP 25 HB2 0.00 0.66 0.37 -0.04 2.71 3.70 2k43A19 ASP 25 HB3 0.01 -0.16 -0.11 -0.04 2.70 2.40 2k43A19 GLY 26 H 0.03 0.13 -0.03 -0.55 8.43 8.01 2k43A19 GLY 26 HA2 0.02 0.56 0.63 -0.51 4.01 4.71 2k43A19 GLY 26 HA3 0.05 0.06 0.17 -0.51 4.01 3.78 2k43A19 THR 27 H -0.10 0.81 0.47 -0.55 8.28 8.91 2k43A19 THR 27 HA -1.12 0.15 0.64 -0.75 4.39 3.30 2k43A19 THR 27 HB -0.10 0.01 -0.01 -0.04 4.32 4.18 2k43A19 THR 27 HG23 -0.12 -0.01 -0.15 -0.04 1.22 0.91 2k43A19 ARG 28 H -0.30 0.22 0.15 -0.55 8.46 7.97 2k43A19 ARG 28 HA -0.01 0.14 0.95 -0.75 4.34 4.67 2k43A19 ARG 28 HB2 0.03 -0.03 0.01 -0.04 1.90 1.87 2k43A19 ARG 28 HB3 -0.21 0.21 0.09 -0.04 1.80 1.85 2k43A19 ARG 28 HG2 0.06 0.01 0.19 -0.04 1.67 1.89 2k43A19 ARG 28 HG3 0.03 -0.04 0.23 -0.04 1.67 1.85 2k43A19 ARG 28 HD2 0.03 -0.02 0.06 -0.04 3.22 3.25 2k43A19 ARG 28 HD3 0.05 -0.04 0.02 -0.04 3.22 3.20 2k43A19 ASP 29 H 0.38 0.44 0.12 -0.55 8.40 8.79 2k43A19 ASP 29 HA 0.12 0.05 0.37 -0.75 4.63 4.42 2k43A19 ASP 29 HB2 0.12 0.07 0.03 -0.04 2.71 2.89 2k43A19 ASP 29 HB3 0.09 -0.13 -0.00 -0.04 2.70 2.62 2k43A19 ARG 30 H 0.07 0.20 0.08 -0.55 8.46 8.26 2k43A19 ARG 30 HA -0.08 0.27 0.97 -0.75 4.34 4.74 2k43A19 ARG 30 HB2 -0.22 0.06 0.16 -0.04 1.90 1.85 2k43A19 ARG 30 HB3 -0.49 0.01 -0.07 -0.04 1.80 1.21 2k43A19 ARG 30 HG2 -0.14 0.04 -0.05 -0.04 1.67 1.49 2k43A19 ARG 30 HG3 -0.00 -0.08 -0.04 -0.04 1.67 1.52 2k43A19 ARG 30 HD2 -0.06 0.02 -0.31 -0.04 3.22 2.83 2k43A19 ARG 30 HD3 -0.10 0.03 -0.02 -0.04 3.22 3.09 2k43A19 SER 31 H 0.02 -0.04 0.08 -0.55 8.46 7.97 2k43A19 SER 31 HA -0.02 0.19 0.67 -0.75 4.49 4.58 2k43A19 SER 31 HB2 0.01 -0.00 0.02 -0.04 3.95 3.94 2k43A19 SER 31 HB3 -0.00 0.05 0.13 -0.04 3.93 4.07 2k43A19 ASP 32 H -0.02 -0.01 -0.40 -0.55 8.40 7.42 2k43A19 ASP 32 HA -0.09 0.29 0.87 -0.75 4.63 4.95 2k43A19 ASP 32 HB2 -0.04 0.03 -0.10 -0.04 2.71 2.56 2k43A19 ASP 32 HB3 -0.10 -0.03 -0.06 -0.04 2.70 2.48 2k43A19 GLN 33 H -0.28 0.19 0.05 -0.55 8.47 7.88 2k43A19 GLN 33 HA -0.07 0.24 0.75 -0.75 4.36 4.52 2k43A19 GLN 33 HB2 -0.13 0.01 0.13 -0.04 2.15 2.12 2k43A19 GLN 33 HB3 -0.06 -0.02 0.23 -0.04 2.02 2.13 2k43A19 GLN 33 HG2 -0.05 0.05 -0.05 -0.04 2.40 2.31 2k43A19 GLN 33 HG3 -0.07 0.01 -0.18 -0.04 2.39 2.12 2k43A19 GLN 33 HE21 -0.02 0.01 -0.01 -0.04 6.97 6.91 2k43A19 GLN 33 HE22 -0.03 0.03 -0.03 -0.04 7.69 7.62 2k43A19 HIS 34 H -0.03 0.17 -0.32 -0.55 8.41 7.68 2k43A19 HIS 34 HA 0.01 0.23 0.84 -0.75 4.63 4.96 2k43A19 HIS 34 HB2 0.02 0.01 0.06 -0.04 3.26 3.31 2k43A19 HIS 34 HB3 0.02 -0.01 0.16 -0.04 3.20 3.33 2k43A19 HIS 34 HD2 0.01 -0.01 -0.02 -0.04 6.97 6.91 2k43A19 HIS 34 HE1 0.01 0.00 0.00 -0.04 7.75 7.72 2k43A19 ILE 35 H 0.04 0.04 0.00 -0.55 8.25 7.79 2k43A19 ILE 35 HA 0.08 0.55 0.51 -0.75 4.18 4.58 2k43A19 ILE 35 HB 0.02 -0.08 0.17 -0.04 1.89 1.95 2k43A19 ILE 35 HG12 -0.05 -0.03 0.11 -0.04 1.49 1.47 2k43A19 ILE 35 HG13 -0.06 0.02 -0.30 -0.04 1.21 0.83 2k43A19 ILE 35 HG23 0.11 -0.02 -0.04 -0.04 0.93 0.93 2k43A19 ILE 35 HD13 -0.33 -0.00 -0.01 -0.04 0.88 0.50 2k43A19 GLN 36 H 0.04 0.06 -0.65 -0.55 8.47 7.37 2k43A19 GLN 36 HA 0.01 0.29 0.36 -0.75 4.36 4.26 2k43A19 GLN 36 HB2 0.01 -0.03 -0.01 -0.04 2.15 2.08 2k43A19 GLN 36 HB3 -0.01 0.03 -0.06 -0.04 2.02 1.94 2k43A19 GLN 36 HG2 0.03 0.09 -0.04 -0.04 2.40 2.44 2k43A19 GLN 36 HG3 0.02 -0.27 0.18 -0.04 2.39 2.27 2k43A19 GLN 36 HE21 -0.02 0.00 -0.07 -0.04 6.97 6.84 2k43A19 GLN 36 HE22 -0.03 0.02 0.03 -0.04 7.69 7.68 2k43A19 LEU 37 H 0.04 0.94 0.49 -0.55 8.37 9.29 2k43A19 LEU 37 HA 0.03 -0.06 1.09 -0.75 4.35 4.66 2k43A19 LEU 37 HB2 0.02 -0.01 -0.26 -0.04 1.64 1.35 2k43A19 LEU 37 HB3 0.04 0.37 -0.23 -0.04 1.64 1.77 2k43A19 LEU 37 HG 0.04 -0.06 -0.07 -0.04 1.64 1.51 2k43A19 LEU 37 HD13 0.03 -0.04 -0.22 -0.04 0.93 0.66 2k43A19 LEU 37 HD23 0.06 0.04 0.11 -0.04 0.89 1.07 2k43A19 GLN 38 H 0.04 0.77 0.27 -0.55 8.47 9.00 2k43A19 GLN 38 HA 0.03 -0.04 0.61 -0.75 4.36 4.21 2k43A19 GLN 38 HB2 0.03 0.03 0.05 -0.04 2.15 2.21 2k43A19 GLN 38 HB3 0.04 -0.01 0.03 -0.04 2.02 2.04 2k43A19 GLN 38 HG2 0.04 -0.10 -0.08 -0.04 2.40 2.22 2k43A19 GLN 38 HG3 0.03 0.13 -0.10 -0.04 2.39 2.41 2k43A19 GLN 38 HE21 0.01 0.02 -0.06 -0.04 6.97 6.89 2k43A19 GLN 38 HE22 -0.00 -0.04 -0.04 -0.04 7.69 7.57 2k43A19 LEU 39 H 0.04 0.17 0.17 -0.55 8.37 8.21 2k43A19 LEU 39 HA 0.04 0.25 0.80 -0.75 4.35 4.69 2k43A19 LEU 39 HB2 0.03 0.01 -0.10 -0.04 1.64 1.54 2k43A19 LEU 39 HB3 0.05 0.01 0.11 -0.04 1.64 1.77 2k43A19 LEU 39 HG 0.01 -0.03 -0.16 -0.04 1.64 1.42 2k43A19 LEU 39 HD13 0.10 0.00 -0.30 -0.04 0.93 0.69 2k43A19 LEU 39 HD23 -0.04 0.02 -0.21 -0.04 0.89 0.62 2k43A19 SER 40 H 0.07 0.48 0.28 -0.55 8.46 8.75 2k43A19 SER 40 HA 0.04 0.23 0.90 -0.75 4.49 4.91 2k43A19 SER 40 HB2 0.04 -0.04 0.00 -0.04 3.95 3.91 2k43A19 SER 40 HB3 0.02 0.02 -0.02 -0.04 3.93 3.91 2k43A19 ALA 41 H 0.04 0.24 0.06 -0.55 8.40 8.20 2k43A19 ALA 41 HA 0.07 0.13 1.12 -0.75 4.34 4.91 2k43A19 ALA 41 HB3 0.05 0.02 0.05 -0.04 1.41 1.49 2k43A19 GLU 42 H 0.05 0.15 0.06 -0.55 8.60 8.32 2k43A19 GLU 42 HA 0.00 0.16 0.44 -0.75 4.29 4.13 2k43A19 GLU 42 HB2 -0.01 -0.03 -0.05 -0.04 2.09 1.96 2k43A19 GLU 42 HB3 0.00 -0.01 -0.05 -0.04 1.99 1.88 2k43A19 GLU 42 HG2 -0.03 -0.01 -0.05 -0.04 2.34 2.21 2k43A19 GLU 42 HG3 -0.03 0.03 0.01 -0.04 2.34 2.31 2k43A19 SER 43 H 0.03 0.11 0.05 -0.55 8.46 8.11 2k43A19 SER 43 HA 0.01 0.28 1.01 -0.75 4.49 5.04 2k43A19 SER 43 HB2 0.03 -0.01 -0.03 -0.04 3.95 3.90 2k43A19 SER 43 HB3 0.01 -0.01 0.12 -0.04 3.93 4.02 2k43A19 VAL 44 H 0.01 0.14 0.11 -0.55 8.24 7.95 2k43A19 VAL 44 HA 0.01 0.08 0.47 -0.75 4.13 3.94 2k43A19 VAL 44 HB 0.01 0.03 0.13 -0.04 2.12 2.25 2k43A19 VAL 44 HG13 0.01 -0.00 0.11 -0.04 0.97 1.05 2k43A19 VAL 44 HG23 0.01 0.01 -0.05 -0.04 0.95 0.88 2k43A19 GLY 45 H 0.02 0.23 0.22 -0.55 8.43 8.35 2k43A19 GLY 45 HA2 0.01 0.07 0.40 -0.51 4.01 3.98 2k43A19 GLY 45 HA3 0.01 0.12 0.40 -0.51 4.01 4.04 2k43A19 GLU 46 H 0.03 0.25 -0.82 -0.55 8.60 7.52 2k43A19 GLU 46 HA 0.07 0.21 1.22 -0.75 4.29 5.03 2k43A19 GLU 46 HB2 0.05 0.09 0.03 -0.04 2.09 2.22 2k43A19 GLU 46 HB3 0.04 0.00 -0.10 -0.04 1.99 1.89 2k43A19 GLU 46 HG2 0.03 0.01 -0.18 -0.04 2.34 2.16 2k43A19 GLU 46 HG3 0.05 -0.18 -0.16 -0.04 2.34 2.01 2k43A19 VAL 47 H 0.09 0.69 0.39 -0.55 8.24 8.86 2k43A19 VAL 47 HA 0.09 0.16 1.15 -0.75 4.13 4.78 2k43A19 VAL 47 HB 0.08 0.09 -0.08 -0.04 2.12 2.16 2k43A19 VAL 47 HG13 0.22 -0.01 -0.22 -0.04 0.97 0.91 2k43A19 VAL 47 HG23 0.15 -0.01 -0.16 -0.04 0.95 0.90 2k43A19 TYR 48 H 0.11 0.83 0.32 -0.55 8.29 9.01 2k43A19 TYR 48 HA -0.12 0.11 0.96 -0.75 4.56 4.75 2k43A19 TYR 48 HB2 -0.04 -0.07 -0.07 -0.04 3.06 2.84 2k43A19 TYR 48 HB3 -0.04 0.01 0.10 -0.04 2.98 3.01 2k43A19 TYR 48 HD2 -0.05 -0.02 -0.25 -0.04 7.15 6.79 2k43A19 TYR 48 HE2 -0.04 -0.03 -0.12 -0.04 6.85 6.62 2k43A19 ILE 49 H -0.51 0.17 -0.00 -0.55 8.25 7.36 2k43A19 ILE 49 HA -0.05 0.19 0.75 -0.75 4.18 4.32 2k43A19 ILE 49 HB -0.37 -0.03 0.14 -0.04 1.89 1.58 2k43A19 ILE 49 HG12 -0.08 -0.02 -0.14 -0.04 1.49 1.21 2k43A19 ILE 49 HG13 -0.12 0.03 -0.24 -0.04 1.21 0.84 2k43A19 ILE 49 HG23 -0.07 -0.00 -0.26 -0.04 0.93 0.56 2k43A19 ILE 49 HD13 -0.40 0.05 -0.20 -0.04 0.88 0.29 2k43A19 LYS 50 H 0.06 0.52 0.13 -0.55 8.42 8.57 2k43A19 LYS 50 HA 0.05 0.18 1.02 -0.75 4.32 4.81 2k43A19 LYS 50 HB2 0.15 0.11 0.01 -0.04 1.87 2.10 2k43A19 LYS 50 HB3 0.51 -0.04 -0.15 -0.04 1.79 2.07 2k43A19 LYS 50 HG2 0.16 0.35 0.14 -0.04 1.46 2.07 2k43A19 LYS 50 HG3 0.08 -0.10 -0.10 -0.04 1.46 1.30 2k43A19 LYS 50 HD2 -0.01 -0.07 -0.08 -0.04 1.69 1.50 2k43A19 LYS 50 HD3 0.02 -0.02 -0.05 -0.04 1.68 1.59 2k43A19 LYS 50 HE2 0.01 0.02 -0.06 -0.04 2.99 2.92 2k43A19 LYS 50 HE3 0.03 0.03 -0.03 -0.04 2.99 2.98 2k43A19 SER 51 H 0.07 0.22 0.01 -0.55 8.46 8.21 2k43A19 SER 51 HA 0.04 -0.04 0.67 -0.75 4.49 4.41 2k43A19 SER 51 HB2 0.06 0.15 -0.21 -0.04 3.95 3.90 2k43A19 SER 51 HB3 0.05 0.10 -0.05 -0.04 3.93 3.99 2k43A19 THR 52 H 0.03 0.29 0.29 -0.55 8.28 8.35 2k43A19 THR 52 HA 0.02 0.18 0.71 -0.75 4.39 4.54 2k43A19 THR 52 HB 0.02 -0.21 0.27 -0.04 4.32 4.36 2k43A19 THR 52 HG23 0.01 0.02 -0.05 -0.04 1.22 1.17 2k43A19 GLU 53 H 0.02 0.09 0.16 -0.55 8.60 8.32 2k43A19 GLU 53 HA 0.02 0.25 0.92 -0.75 4.29 4.72 2k43A19 GLU 53 HB2 0.01 -0.04 0.20 -0.04 2.09 2.22 2k43A19 GLU 53 HB3 0.01 0.03 0.08 -0.04 1.99 2.07 2k43A19 GLU 53 HG2 0.01 -0.07 0.03 -0.04 2.34 2.26 2k43A19 GLU 53 HG3 0.00 0.01 0.04 -0.04 2.34 2.35 2k43A19 THR 54 H 0.03 0.03 0.14 -0.55 8.28 7.94 2k43A19 THR 54 HA 0.06 0.22 0.83 -0.75 4.39 4.75 2k43A19 THR 54 HB 0.09 0.05 0.34 -0.04 4.32 4.76 2k43A19 THR 54 HG23 0.23 -0.03 0.16 -0.04 1.22 1.54 2k43A19 GLY 55 H 0.04 0.03 -0.23 -0.55 8.43 7.73 2k43A19 GLY 55 HA2 0.05 0.11 -0.49 -0.51 4.01 3.17 2k43A19 GLY 55 HA3 0.04 0.12 0.11 -0.51 4.01 3.77 2k43A19 GLN 56 H 0.05 -0.02 -0.08 -0.55 8.47 7.87 2k43A19 GLN 56 HA 0.06 0.32 -0.03 -0.75 4.36 3.95 2k43A19 GLN 56 HB2 0.02 -0.06 -0.34 -0.04 2.15 1.72 2k43A19 GLN 56 HB3 0.04 0.29 -0.15 -0.04 2.02 2.16 2k43A19 GLN 56 HG2 0.02 -0.00 -0.13 -0.04 2.40 2.25 2k43A19 GLN 56 HG3 0.01 -0.07 -0.34 -0.04 2.39 1.95 2k43A19 GLN 56 HE21 -0.02 0.17 -0.49 -0.04 6.97 6.59 2k43A19 GLN 56 HE22 -0.13 -0.11 -0.72 -0.04 7.69 6.69 2k43A19 TYR 57 H 0.10 0.06 -0.51 -0.55 8.29 7.39 2k43A19 TYR 57 HA -0.07 0.91 0.96 -0.75 4.56 5.62 2k43A19 TYR 57 HB2 -0.03 -1.09 0.15 -0.04 3.06 2.05 2k43A19 TYR 57 HB3 -0.04 -0.54 0.24 -0.04 2.98 2.61 2k43A19 TYR 57 HD2 -0.06 -0.07 -0.09 -0.04 7.15 6.89 2k43A19 TYR 57 HE2 -0.05 0.02 -0.07 -0.04 6.85 6.71 2k43A19 LEU 58 H -0.18 0.41 -0.08 -0.55 8.37 7.97 2k43A19 LEU 58 HA -0.31 0.05 0.13 -0.75 4.35 3.47 2k43A19 LEU 58 HB2 -0.20 0.12 0.00 -0.04 1.64 1.52 2k43A19 LEU 58 HB3 -0.32 -0.07 -0.04 -0.04 1.64 1.17 2k43A19 LEU 58 HG -0.06 -0.01 -0.26 -0.04 1.64 1.27 2k43A19 LEU 58 HD13 0.11 0.02 -0.16 -0.04 0.93 0.86 2k43A19 LEU 58 HD23 0.05 -0.01 -0.25 -0.04 0.89 0.63 2k43A19 ALA 59 H -0.49 0.45 0.17 -0.55 8.40 7.98 2k43A19 ALA 59 HA -0.44 -0.02 0.79 -0.75 4.34 3.91 2k43A19 ALA 59 HB3 -1.11 0.04 0.06 -0.04 1.41 0.36 2k43A19 MET 60 H -0.13 0.21 -0.08 -0.55 8.47 7.92 2k43A19 MET 60 HA 0.02 0.10 0.68 -0.75 4.52 4.57 2k43A19 MET 60 HB2 0.14 0.24 0.07 -0.04 2.15 2.56 2k43A19 MET 60 HB3 0.09 -0.05 0.07 -0.04 2.03 2.09 2k43A19 MET 60 HG2 0.13 0.01 -0.08 -0.04 2.63 2.65 2k43A19 MET 60 HG3 0.03 -0.15 -0.13 -0.04 2.56 2.27 2k43A19 MET 60 HE3 -0.27 0.02 -0.10 -0.04 2.10 1.71 2k43A19 ASP 61 H 0.09 0.58 0.33 -0.55 8.40 8.86 2k43A19 ASP 61 HA 0.14 0.16 0.78 -0.75 4.63 4.96 2k43A19 ASP 61 HB2 0.29 0.07 0.09 -0.04 2.71 3.12 2k43A19 ASP 61 HB3 0.17 0.12 0.34 -0.04 2.70 3.29 2k43A19 THR 62 H 0.16 0.37 0.18 -0.55 8.28 8.44 2k43A19 THR 62 HA 0.36 0.09 0.30 -0.75 4.39 4.38 2k43A19 THR 62 HB 0.34 0.05 0.15 -0.04 4.32 4.81 2k43A19 THR 62 HG23 0.17 0.01 -0.03 -0.04 1.22 1.33 2k43A19 ASP 63 H 0.14 0.04 -1.56 -0.55 8.40 6.48 2k43A19 ASP 63 HA -0.09 -0.04 0.06 -0.75 4.63 3.80 2k43A19 ASP 63 HB2 0.24 -0.16 -0.27 -0.04 2.71 2.49 2k43A19 ASP 63 HB3 0.31 0.28 0.36 -0.04 2.70 3.61 2k43A19 GLY 64 H 0.12 0.38 -0.04 -0.55 8.43 8.33 2k43A19 GLY 64 HA2 -0.14 0.10 0.80 -0.51 4.01 4.26 2k43A19 GLY 64 HA3 0.25 0.06 0.30 -0.51 4.01 4.12 2k43A19 LEU 65 H 0.04 0.23 0.13 -0.55 8.37 8.22 2k43A19 LEU 65 HA -0.00 -0.01 0.60 -0.75 4.35 4.18 2k43A19 LEU 65 HB2 0.07 -0.01 0.07 -0.04 1.64 1.73 2k43A19 LEU 65 HB3 0.05 0.09 0.06 -0.04 1.64 1.79 2k43A19 LEU 65 HG 0.06 -0.10 -0.54 -0.04 1.64 1.02 2k43A19 LEU 65 HD13 0.03 0.01 -0.03 -0.04 0.93 0.90 2k43A19 LEU 65 HD23 0.02 0.04 0.08 -0.04 0.89 0.99 2k43A19 LEU 66 H 0.01 0.16 0.28 -0.55 8.37 8.27 2k43A19 LEU 66 HA 0.03 0.05 0.81 -0.75 4.35 4.49 2k43A19 LEU 66 HB2 0.02 0.52 0.24 -0.04 1.64 2.37 2k43A19 LEU 66 HB3 0.03 -0.05 -0.05 -0.04 1.64 1.52 2k43A19 LEU 66 HG -0.03 -0.03 -0.15 -0.04 1.64 1.40 2k43A19 LEU 66 HD13 -0.08 -0.04 -0.16 -0.04 0.93 0.60 2k43A19 LEU 66 HD23 -0.02 -0.04 -0.26 -0.04 0.89 0.52 2k43A19 TYR 67 H 0.01 0.50 0.32 -0.55 8.29 8.57 2k43A19 TYR 67 HA -0.00 0.13 0.83 -0.75 4.56 4.76 2k43A19 TYR 67 HB2 0.02 0.28 0.12 -0.04 3.06 3.45 2k43A19 TYR 67 HB3 0.01 -0.02 -0.03 -0.04 2.98 2.90 2k43A19 TYR 67 HD2 0.04 -0.01 -0.04 -0.04 7.15 7.10 2k43A19 TYR 67 HE2 0.10 -0.05 -0.03 -0.04 6.85 6.83 2k43A19 GLY 68 H 0.08 0.12 -0.26 -0.55 8.43 7.83 2k43A19 GLY 68 HA2 -0.22 0.41 0.67 -0.51 4.01 4.37 2k43A19 GLY 68 HA3 -0.14 -0.06 -0.36 -0.51 4.01 2.94 2k43A19 SER 69 H 0.26 0.21 0.15 -0.55 8.46 8.53 2k43A19 SER 69 HA 0.07 0.33 0.68 -0.75 4.49 4.81 2k43A19 SER 69 HB2 0.11 -0.04 0.07 -0.04 3.95 4.05 2k43A19 SER 69 HB3 0.06 0.05 -0.04 -0.04 3.93 3.96 2k43A19 GLN 70 H 0.14 0.03 0.16 -0.55 8.47 8.26 2k43A19 GLN 70 HA 0.04 0.18 0.10 -0.75 4.36 3.93 2k43A19 GLN 70 HB2 -0.01 -0.01 0.05 -0.04 2.15 2.14 2k43A19 GLN 70 HB3 -0.12 -0.04 0.11 -0.04 2.02 1.93 2k43A19 GLN 70 HG2 -0.05 -0.01 -0.03 -0.04 2.40 2.27 2k43A19 GLN 70 HG3 -0.04 0.04 -0.23 -0.04 2.39 2.12 2k43A19 GLN 70 HE21 0.01 0.04 0.13 -0.04 6.97 7.11 2k43A19 GLN 70 HE22 0.02 0.03 0.04 -0.04 7.69 7.74 2k43A19 THR 71 H 0.14 -0.09 0.02 -0.55 8.28 7.79 2k43A19 THR 71 HA 0.04 0.32 0.68 -0.75 4.39 4.68 2k43A19 THR 71 HB 0.02 0.10 0.01 -0.04 4.32 4.41 2k43A19 THR 71 HG23 -0.06 0.01 -0.15 -0.04 1.22 0.98 2k43A19 PRO 72 HA 0.06 0.17 0.82 -0.51 4.44 4.98 2k43A19 PRO 72 HB2 0.33 0.06 0.14 -0.04 2.28 2.76 2k43A19 PRO 72 HB3 0.13 -0.12 0.30 -0.04 2.02 2.29 2k43A19 PRO 72 HG2 0.14 0.03 0.18 -0.04 2.03 2.35 2k43A19 PRO 72 HG3 0.11 0.14 0.12 -0.04 2.03 2.36 2k43A19 PRO 72 HD2 0.08 0.08 0.16 -0.04 3.68 3.96 2k43A19 PRO 72 HD3 0.06 0.19 0.18 -0.04 3.65 4.04 2k43A19 ASN 73 H 0.13 0.11 -0.04 -0.55 8.53 8.18 2k43A19 ASN 73 HA 0.10 0.24 0.80 -0.75 4.76 5.15 2k43A19 ASN 73 HB2 0.10 0.03 0.06 -0.04 2.88 3.03 2k43A19 ASN 73 HB3 0.26 0.01 -0.02 -0.04 2.79 3.00 2k43A19 ASN 73 HD21 0.12 0.06 -0.11 -0.04 7.03 7.05 2k43A19 ASN 73 HD22 -0.03 -0.01 -0.12 -0.04 7.74 7.54 2k43A19 GLU 74 H 0.03 0.23 0.09 -0.55 8.60 8.39 2k43A19 GLU 74 HA -0.23 0.22 1.20 -0.75 4.29 4.73 2k43A19 GLU 74 HB2 -0.01 0.03 0.23 -0.04 2.09 2.30 2k43A19 GLU 74 HB3 -0.07 -0.01 0.08 -0.04 1.99 1.94 2k43A19 GLU 74 HG2 0.13 0.02 -0.01 -0.04 2.34 2.44 2k43A19 GLU 74 HG3 0.18 0.09 -0.20 -0.04 2.34 2.36 2k43A19 GLU 75 H -0.21 0.13 -0.17 -0.55 8.60 7.80 2k43A19 GLU 75 HA -0.10 0.17 0.23 -0.75 4.29 3.84 2k43A19 GLU 75 HB2 -0.26 0.15 0.18 -0.04 2.09 2.13 2k43A19 GLU 75 HB3 -0.13 -0.19 0.20 -0.04 1.99 1.82 2k43A19 GLU 75 HG2 -0.05 0.04 -0.08 -0.04 2.34 2.21 2k43A19 GLU 75 HG3 -0.06 0.00 0.03 -0.04 2.34 2.27 2k43A19 CYS 76 H -0.36 -0.06 0.21 -0.55 8.50 7.74 2k43A19 CYS 76 HA -0.63 0.01 0.32 -0.75 4.58 3.52 2k43A19 CYS 76 HB2 -0.59 -0.05 0.21 -0.04 2.97 2.50 2k43A19 CYS 76 HB3 -0.43 0.21 0.29 -0.04 2.97 2.99 2k43A19 LEU 77 H -0.38 -0.05 -0.61 -0.55 8.37 6.78 2k43A19 LEU 77 HA -0.41 0.16 0.38 -0.75 4.35 3.73 2k43A19 LEU 77 HB2 -0.13 -0.05 -0.00 -0.04 1.64 1.42 2k43A19 LEU 77 HB3 -0.07 0.04 -0.10 -0.04 1.64 1.47 2k43A19 LEU 77 HG -0.22 -0.09 0.03 -0.04 1.64 1.32 2k43A19 LEU 77 HD13 0.01 0.01 -0.05 -0.04 0.93 0.87 2k43A19 LEU 77 HD23 -0.00 0.02 -0.03 -0.04 0.89 0.84 2k43A19 PHE 78 H -0.17 0.45 0.39 -0.55 8.34 8.46 2k43A19 PHE 78 HA -0.03 -0.01 1.13 -0.75 4.62 4.95 2k43A19 PHE 78 HB2 -0.11 -0.01 -0.01 -0.04 3.15 2.98 2k43A19 PHE 78 HB3 0.01 0.05 0.03 -0.04 3.06 3.11 2k43A19 PHE 78 HD2 -0.21 -0.01 -0.16 -0.04 7.28 6.86 2k43A19 PHE 78 HE2 -0.11 -0.04 -0.15 -0.04 7.38 7.03 2k43A19 PHE 78 HZ -0.11 -0.10 -0.17 -0.04 7.32 6.89 2k43A19 LEU 79 H 0.18 0.75 0.37 -0.55 8.37 9.12 2k43A19 LEU 79 HA 0.10 0.22 1.17 -0.75 4.35 5.08 2k43A19 LEU 79 HB2 0.05 -0.07 -0.04 -0.04 1.64 1.54 2k43A19 LEU 79 HB3 0.03 -0.08 0.06 -0.04 1.64 1.61 2k43A19 LEU 79 HG 0.03 0.20 -0.00 -0.04 1.64 1.82 2k43A19 LEU 79 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.81 2k43A19 LEU 79 HD23 -0.01 -0.00 -0.31 -0.04 0.89 0.53 2k43A19 GLU 80 H 0.04 0.85 0.35 -0.55 8.60 9.30 2k43A19 GLU 80 HA -0.39 0.15 0.58 -0.75 4.29 3.89 2k43A19 GLU 80 HB2 0.13 -0.04 -0.08 -0.04 2.09 2.06 2k43A19 GLU 80 HB3 -0.02 -0.01 0.09 -0.04 1.99 2.02 2k43A19 GLU 80 HG2 -0.26 -0.05 -0.24 -0.04 2.34 1.75 2k43A19 GLU 80 HG3 -0.25 0.01 -0.11 -0.04 2.34 1.95 2k43A19 ARG 81 H -0.37 0.67 0.26 -0.55 8.46 8.47 2k43A19 ARG 81 HA -0.10 0.14 0.72 -0.75 4.34 4.34 2k43A19 ARG 81 HB2 -0.06 0.02 -0.13 -0.04 1.90 1.69 2k43A19 ARG 81 HB3 -0.08 -0.03 0.08 -0.04 1.80 1.73 2k43A19 ARG 81 HG2 -0.04 -0.03 -0.24 -0.04 1.67 1.32 2k43A19 ARG 81 HG3 -0.04 0.03 -0.01 -0.04 1.67 1.60 2k43A19 ARG 81 HD2 -0.01 0.01 -0.06 -0.04 3.22 3.11 2k43A19 ARG 81 HD3 0.00 -0.01 -0.06 -0.04 3.22 3.10 2k43A19 LEU 82 H -0.10 0.21 -0.02 -0.55 8.37 7.91 2k43A19 LEU 82 HA -0.12 -0.13 0.93 -0.75 4.35 4.28 2k43A19 LEU 82 HB2 -0.03 0.12 -0.47 -0.04 1.64 1.22 2k43A19 LEU 82 HB3 -0.12 -0.02 -0.07 -0.04 1.64 1.39 2k43A19 LEU 82 HG -0.03 -0.04 0.13 -0.04 1.64 1.65 2k43A19 LEU 82 HD13 0.02 -0.01 -0.17 -0.04 0.93 0.74 2k43A19 LEU 82 HD23 -0.03 0.02 -0.06 -0.04 0.89 0.77 2k43A19 GLU 83 H -0.02 0.27 0.14 -0.55 8.60 8.45 2k43A19 GLU 83 HA 0.01 0.08 1.12 -0.75 4.29 4.74 2k43A19 GLU 83 HB2 -0.02 -0.02 0.06 -0.04 2.09 2.07 2k43A19 GLU 83 HB3 -0.02 0.03 -0.07 -0.04 1.99 1.89 2k43A19 GLU 83 HG2 -0.02 0.07 0.05 -0.04 2.34 2.40 2k43A19 GLU 83 HG3 -0.03 0.01 0.17 -0.04 2.34 2.46 2k43A19 GLU 84 H 0.08 0.09 0.03 -0.55 8.60 8.25 2k43A19 GLU 84 HA 0.01 0.16 -0.02 -0.75 4.29 3.69 2k43A19 GLU 84 HB2 0.32 -0.44 0.18 -0.04 2.09 2.11 2k43A19 GLU 84 HB3 0.07 0.08 0.22 -0.04 1.99 2.32 2k43A19 GLU 84 HG2 -0.03 0.34 0.27 -0.04 2.34 2.88 2k43A19 GLU 84 HG3 -0.42 -0.02 0.07 -0.04 2.34 1.92 2k43A19 ASN 85 H 0.05 0.18 0.18 -0.55 8.53 8.40 2k43A19 ASN 85 HA 0.06 0.09 0.33 -0.75 4.76 4.49 2k43A19 ASN 85 HB2 0.06 0.18 0.14 -0.04 2.88 3.21 2k43A19 ASN 85 HB3 0.04 0.02 0.25 -0.04 2.79 3.07 2k43A19 ASN 85 HD21 0.02 0.02 -0.28 -0.04 7.03 6.75 2k43A19 ASN 85 HD22 0.01 0.02 -0.05 -0.04 7.74 7.67 2k43A19 HIS 86 H 0.19 -0.37 -0.54 -0.55 8.41 7.14 2k43A19 HIS 86 HA 0.02 0.11 0.33 -0.75 4.63 4.34 2k43A19 HIS 86 HB2 0.08 0.19 -0.12 -0.04 3.26 3.37 2k43A19 HIS 86 HB3 0.27 -0.01 -0.13 -0.04 3.20 3.29 2k43A19 HIS 86 HD2 -0.06 -0.01 0.09 -0.04 6.97 6.95 2k43A19 HIS 86 HE1 -0.08 -0.01 -0.03 -0.04 7.75 7.58 2k43A19 TYR 87 H 0.33 -0.14 -0.03 -0.55 8.29 7.90 2k43A19 TYR 87 HA -0.14 0.27 0.65 -0.75 4.56 4.58 2k43A19 TYR 87 HB2 -0.03 -0.03 -0.03 -0.04 3.06 2.93 2k43A19 TYR 87 HB3 -0.04 0.10 -0.07 -0.04 2.98 2.94 2k43A19 TYR 87 HD2 -0.04 -0.06 -0.12 -0.04 7.15 6.89 2k43A19 TYR 87 HE2 0.04 0.01 -0.06 -0.04 6.85 6.80 2k43A19 ASN 88 H 0.07 0.57 0.26 -0.55 8.53 8.89 2k43A19 ASN 88 HA -0.11 -0.08 0.43 -0.75 4.76 4.25 2k43A19 ASN 88 HB2 0.15 0.07 0.02 -0.04 2.88 3.08 2k43A19 ASN 88 HB3 -0.30 0.01 -0.10 -0.04 2.79 2.36 2k43A19 ASN 88 HD21 -0.02 0.15 0.13 -0.04 7.03 7.24 2k43A19 ASN 88 HD22 -0.02 0.05 0.02 -0.04 7.74 7.76 2k43A19 THR 89 H -0.31 0.22 0.09 -0.55 8.28 7.73 2k43A19 THR 89 HA -0.03 0.26 0.91 -0.75 4.39 4.77 2k43A19 THR 89 HB -0.08 0.24 0.26 -0.04 4.32 4.70 2k43A19 THR 89 HG23 0.09 0.02 0.13 -0.04 1.22 1.43 2k43A19 TYR 90 H -0.17 0.30 0.22 -0.55 8.29 8.09 2k43A19 TYR 90 HA -0.19 0.33 1.08 -0.75 4.56 5.02 2k43A19 TYR 90 HB2 -0.97 0.01 0.00 -0.04 3.06 2.07 2k43A19 TYR 90 HB3 -0.37 -0.02 -0.05 -0.04 2.98 2.50 2k43A19 TYR 90 HD2 -1.12 0.01 -0.37 -0.04 7.15 5.63 2k43A19 TYR 90 HE2 -0.08 -0.02 -0.24 -0.04 6.85 6.47 2k43A19 ILE 91 H 0.00 0.58 0.33 -0.55 8.25 8.62 2k43A19 ILE 91 HA -0.05 0.05 1.04 -0.75 4.18 4.48 2k43A19 ILE 91 HB -0.07 0.02 -0.04 -0.04 1.89 1.75 2k43A19 ILE 91 HG12 -0.06 0.06 -0.17 -0.04 1.49 1.27 2k43A19 ILE 91 HG13 -0.30 0.13 -0.25 -0.04 1.21 0.74 2k43A19 ILE 91 HG23 -0.01 0.00 -0.12 -0.04 0.93 0.76 2k43A19 ILE 91 HD13 -0.13 -0.04 -0.08 -0.04 0.88 0.59 2k43A19 SER 92 H -0.05 0.64 0.16 -0.55 8.46 8.66 2k43A19 SER 92 HA 0.14 0.15 0.77 -0.75 4.49 4.79 2k43A19 SER 92 HB2 0.12 -0.08 0.01 -0.04 3.95 3.95 2k43A19 SER 92 HB3 -0.11 0.08 -0.11 -0.04 3.93 3.76 2k43A19 LYS 93 H 0.16 0.36 0.22 -0.55 8.42 8.61 2k43A19 LYS 93 HA 0.05 0.10 0.64 -0.75 4.32 4.36 2k43A19 LYS 93 HB2 0.03 0.01 0.07 -0.04 1.87 1.94 2k43A19 LYS 93 HB3 0.05 0.02 -0.05 -0.04 1.79 1.77 2k43A19 LYS 93 HG2 0.09 -0.07 -0.40 -0.04 1.46 1.04 2k43A19 LYS 93 HG3 0.04 0.11 -0.22 -0.04 1.46 1.34 2k43A19 LYS 93 HD2 0.02 -0.02 -0.22 -0.04 1.69 1.43 2k43A19 LYS 93 HD3 0.02 -0.01 -0.12 -0.04 1.68 1.53 2k43A19 LYS 93 HE2 0.03 -0.01 -0.13 -0.04 2.99 2.84 2k43A19 LYS 93 HE3 0.04 0.04 -0.22 -0.04 2.99 2.81 2k43A19 LYS 94 H 0.10 0.02 -0.50 -0.55 8.42 7.49 2k43A19 LYS 94 HA -0.02 0.12 0.54 -0.75 4.32 4.21 2k43A19 LYS 94 HB2 0.07 0.09 0.05 -0.04 1.87 2.04 2k43A19 LYS 94 HB3 0.13 -0.14 -0.00 -0.04 1.79 1.73 2k43A19 LYS 94 HG2 0.09 -0.06 -0.15 -0.04 1.46 1.30 2k43A19 LYS 94 HG3 -0.18 0.04 -0.22 -0.04 1.46 1.05 2k43A19 LYS 94 HD2 -0.04 0.02 0.05 -0.04 1.69 1.68 2k43A19 LYS 94 HD3 0.00 0.03 0.06 -0.04 1.68 1.73 2k43A19 LYS 94 HE2 0.04 -0.03 0.06 -0.04 2.99 3.02 2k43A19 LYS 94 HE3 -0.04 -0.00 0.01 -0.04 2.99 2.91 2k43A19 HIS 95 H 0.19 0.12 -0.15 -0.55 8.41 8.04 2k43A19 HIS 95 HA 0.09 0.20 0.84 -0.75 4.63 5.00 2k43A19 HIS 95 HB2 0.37 0.06 0.11 -0.04 3.26 3.77 2k43A19 HIS 95 HB3 0.19 -0.09 0.19 -0.04 3.20 3.45 2k43A19 HIS 95 HD2 0.04 -0.03 0.03 -0.04 6.97 6.96 2k43A19 HIS 95 HE1 0.19 -0.12 0.07 -0.04 7.75 7.85 2k43A19 ALA 96 H 0.06 0.26 -0.92 -0.55 8.40 7.25 2k43A19 ALA 96 HA 0.04 0.13 0.34 -0.75 4.34 4.10 2k43A19 ALA 96 HB3 0.03 -0.03 0.06 -0.04 1.41 1.43 2k43A19 GLU 97 H 0.05 0.16 -0.25 -0.55 8.60 8.00 2k43A19 GLU 97 HA 0.02 0.08 0.27 -0.75 4.29 3.90 2k43A19 GLU 97 HB2 0.02 0.01 0.08 -0.04 2.09 2.16 2k43A19 GLU 97 HB3 0.05 0.01 -0.02 -0.04 1.99 1.98 2k43A19 GLU 97 HG2 0.02 -0.00 -0.01 -0.04 2.34 2.31 2k43A19 GLU 97 HG3 0.02 0.03 -0.04 -0.04 2.34 2.31 2k43A19 LYS 98 H 0.11 0.15 -0.52 -0.55 8.42 7.60 2k43A19 LYS 98 HA 0.02 0.17 0.70 -0.75 4.32 4.45 2k43A19 LYS 98 HB2 0.09 0.02 0.06 -0.04 1.87 2.00 2k43A19 LYS 98 HB3 -0.05 0.02 0.12 -0.04 1.79 1.83 2k43A19 LYS 98 HG2 0.11 -0.09 -0.07 -0.04 1.46 1.38 2k43A19 LYS 98 HG3 -0.00 0.00 0.00 -0.04 1.46 1.42 2k43A19 LYS 98 HD2 -0.03 0.02 0.01 -0.04 1.69 1.65 2k43A19 LYS 98 HD3 0.02 0.10 -0.25 -0.04 1.68 1.51 2k43A19 LYS 98 HE2 0.03 -0.03 -0.07 -0.04 2.99 2.88 2k43A19 LYS 98 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.91 2k43A19 ASN 99 H 0.04 0.31 -0.29 -0.55 8.53 8.04 2k43A19 ASN 99 HA -0.10 0.03 0.29 -0.75 4.76 4.22 2k43A19 ASN 99 HB2 -0.03 -0.01 -0.26 -0.04 2.88 2.54 2k43A19 ASN 99 HB3 -0.02 0.19 0.09 -0.04 2.79 3.01 2k43A19 ASN 99 HD21 0.03 -0.06 0.02 -0.04 7.03 6.98 2k43A19 ASN 99 HD22 0.05 0.02 0.03 -0.04 7.74 7.80 2k43A19 TRP 100 H 0.19 0.22 -0.13 -0.55 7.97 7.70 2k43A19 TRP 100 HA -0.07 0.18 0.51 -0.75 4.62 4.48 2k43A19 TRP 100 HB2 -0.02 -0.01 0.04 -0.04 3.23 3.19 2k43A19 TRP 100 HB3 0.03 -0.11 0.03 -0.04 3.23 3.15 2k43A19 TRP 100 HD1 0.20 0.08 0.17 -0.04 7.22 7.62 2k43A19 TRP 100 HE1 0.09 0.20 0.11 -0.04 10.20 10.56 2k43A19 TRP 100 HE3 -0.12 -0.07 0.07 -0.04 7.59 7.42 2k43A19 TRP 100 HZ2 0.01 -0.14 -0.16 -0.04 7.44 7.11 2k43A19 TRP 100 HZ3 -0.05 0.22 -0.28 -0.04 7.13 6.97 2k43A19 TRP 100 HH2 -0.01 -0.15 -0.16 -0.04 7.19 6.84 2k43A19 PHE 101 H 0.03 0.25 0.21 -0.55 8.34 8.29 2k43A19 PHE 101 HA -0.04 0.02 0.50 -0.75 4.62 4.35 2k43A19 PHE 101 HB2 -0.04 -0.10 -0.04 -0.04 3.15 2.93 2k43A19 PHE 101 HB3 -0.01 0.10 0.01 -0.04 3.06 3.11 2k43A19 PHE 101 HD2 0.14 0.11 -0.12 -0.04 7.28 7.36 2k43A19 PHE 101 HE2 0.14 -0.02 0.01 -0.04 7.38 7.46 2k43A19 PHE 101 HZ 0.04 -0.04 0.01 -0.04 7.32 7.28 2k43A19 VAL 102 H -0.03 0.50 0.35 -0.55 8.24 8.52 2k43A19 VAL 102 HA -0.29 0.10 0.83 -0.75 4.13 4.02 2k43A19 VAL 102 HB -0.37 0.09 -0.04 -0.04 2.12 1.76 2k43A19 VAL 102 HG13 -0.72 -0.02 -0.26 -0.04 0.97 -0.06 2k43A19 VAL 102 HG23 -0.87 -0.04 -0.37 -0.04 0.95 -0.37 2k43A19 GLY 103 H -0.14 0.29 0.16 -0.55 8.43 8.19 2k43A19 GLY 103 HA2 0.09 0.22 0.87 -0.51 4.01 4.68 2k43A19 GLY 103 HA3 -0.03 0.01 0.19 -0.51 4.01 3.67 2k43A19 LEU 104 H -0.21 0.53 0.15 -0.55 8.37 8.29 2k43A19 LEU 104 HA -0.07 0.02 0.87 -0.75 4.35 4.41 2k43A19 LEU 104 HB2 -0.07 -0.05 -0.11 -0.04 1.64 1.37 2k43A19 LEU 104 HB3 -0.04 0.05 -0.19 -0.04 1.64 1.42 2k43A19 LEU 104 HG -0.35 0.03 -0.11 -0.04 1.64 1.17 2k43A19 LEU 104 HD13 -0.33 0.02 -0.13 -0.04 0.93 0.46 2k43A19 LEU 104 HD23 0.05 0.01 -0.20 -0.04 0.89 0.70 2k43A19 LYS 105 H -0.05 0.17 0.20 -0.55 8.42 8.19 2k43A19 LYS 105 HA -0.08 0.29 0.77 -0.75 4.32 4.55 2k43A19 LYS 105 HB2 -0.04 0.07 0.09 -0.04 1.87 1.95 2k43A19 LYS 105 HB3 -0.02 0.03 0.30 -0.04 1.79 2.06 2k43A19 LYS 105 HG2 -0.04 -0.19 -0.03 -0.04 1.46 1.16 2k43A19 LYS 105 HG3 -0.05 0.07 0.06 -0.04 1.46 1.50 2k43A19 LYS 105 HD2 -0.02 0.08 0.01 -0.04 1.69 1.72 2k43A19 LYS 105 HD3 -0.01 -0.12 -0.14 -0.04 1.68 1.37 2k43A19 LYS 105 HE2 -0.04 -0.05 -0.11 -0.04 2.99 2.75 2k43A19 LYS 105 HE3 -0.04 0.02 -0.03 -0.04 2.99 2.91 2k43A19 LYS 106 H -0.06 0.42 -0.25 -0.55 8.42 7.98 2k43A19 LYS 106 HA 0.02 0.05 0.09 -0.75 4.32 3.73 2k43A19 LYS 106 HB2 0.05 0.13 -0.17 -0.04 1.87 1.84 2k43A19 LYS 106 HB3 -0.02 -0.08 -0.16 -0.04 1.79 1.49 2k43A19 LYS 106 HG2 0.10 -0.05 -0.49 -0.04 1.46 0.98 2k43A19 LYS 106 HG3 0.15 0.21 -0.04 -0.04 1.46 1.74 2k43A19 LYS 106 HD2 0.04 -0.20 -0.35 -0.04 1.69 1.14 2k43A19 LYS 106 HD3 0.01 -0.02 -0.37 -0.04 1.68 1.27 2k43A19 LYS 106 HE2 0.02 -0.02 -0.18 -0.04 2.99 2.76 2k43A19 LYS 106 HE3 0.18 0.18 -0.00 -0.04 2.99 3.31 2k43A19 ASN 107 H -0.01 0.05 -0.37 -0.55 8.53 7.66 2k43A19 ASN 107 HA 0.03 0.09 0.46 -0.75 4.76 4.58 2k43A19 ASN 107 HB2 -0.05 -0.03 -0.04 -0.04 2.88 2.72 2k43A19 ASN 107 HB3 -0.11 0.07 0.02 -0.04 2.79 2.72 2k43A19 ASN 107 HD21 -0.12 0.05 -0.04 -0.04 7.03 6.87 2k43A19 ASN 107 HD22 -0.11 0.01 -0.11 -0.04 7.74 7.50 2k43A19 GLY 108 H 0.04 0.08 -0.80 -0.55 8.43 7.19 2k43A19 GLY 108 HA2 0.07 0.21 0.79 -0.51 4.01 4.57 2k43A19 GLY 108 HA3 0.02 -0.06 0.41 -0.51 4.01 3.87 2k43A19 SER 109 H 0.01 0.36 0.38 -0.55 8.46 8.67 2k43A19 SER 109 HA 0.02 -0.03 0.89 -0.75 4.49 4.61 2k43A19 SER 109 HB2 0.02 0.05 -0.06 -0.04 3.95 3.91 2k43A19 SER 109 HB3 0.01 0.07 -0.16 -0.04 3.93 3.81 2k43A19 CYS 110 H 0.02 0.74 0.35 -0.55 8.50 9.06 2k43A19 CYS 110 HA -0.03 -0.37 0.47 -0.75 4.58 3.90 2k43A19 CYS 110 HB2 0.02 0.15 0.29 -0.04 2.97 3.38 2k43A19 CYS 110 HB3 -0.01 -0.03 0.03 -0.04 2.97 2.92 2k43A19 LYS 111 H -0.03 0.07 0.31 -0.55 8.42 8.22 2k43A19 LYS 111 HA -0.01 -0.31 0.76 -0.75 4.32 4.00 2k43A19 LYS 111 HB2 0.00 0.03 0.16 -0.04 1.87 2.02 2k43A19 LYS 111 HB3 0.02 0.00 0.19 -0.04 1.79 1.96 2k43A19 LYS 111 HG2 0.01 0.02 -0.03 -0.04 1.46 1.41 2k43A19 LYS 111 HG3 0.01 -0.01 -0.52 -0.04 1.46 0.89 2k43A19 LYS 111 HD2 -0.01 0.31 0.23 -0.04 1.69 2.18 2k43A19 LYS 111 HD3 -0.01 -0.03 0.25 -0.04 1.68 1.85 2k43A19 LYS 111 HE2 -0.01 -0.03 0.10 -0.04 2.99 3.02 2k43A19 LYS 111 HE3 -0.00 -0.01 0.05 -0.04 2.99 3.00 2k43A19 ARG 112 H -0.09 0.15 -0.02 -0.55 8.46 7.94 2k43A19 ARG 112 HA -0.04 0.13 0.72 -0.75 4.34 4.39 2k43A19 ARG 112 HB2 -0.09 -0.04 0.05 -0.04 1.90 1.77 2k43A19 ARG 112 HB3 -0.06 -0.11 -0.12 -0.04 1.80 1.48 2k43A19 ARG 112 HG2 -0.06 -0.10 -1.13 -0.04 1.67 0.34 2k43A19 ARG 112 HG3 -0.07 -0.07 -0.70 -0.04 1.67 0.79 2k43A19 ARG 112 HD2 -0.05 -0.04 -0.19 -0.04 3.22 2.89 2k43A19 ARG 112 HD3 -0.04 -0.07 -0.14 -0.04 3.22 2.93 2k43A19 GLY 113 H -0.03 0.43 0.21 -0.55 8.43 8.50 2k43A19 GLY 113 HA2 -0.65 0.40 1.15 -0.51 4.01 4.39 2k43A19 GLY 113 HA3 0.10 -0.05 0.60 -0.51 4.01 4.15 2k43A19 PRO 114 HA 0.21 0.11 0.35 -0.51 4.44 4.59 2k43A19 PRO 114 HB2 0.06 0.02 -0.01 -0.04 2.28 2.31 2k43A19 PRO 114 HB3 0.08 0.05 0.11 -0.04 2.02 2.21 2k43A19 PRO 114 HG2 0.07 0.05 0.10 -0.04 2.03 2.21 2k43A19 PRO 114 HG3 0.12 0.05 0.11 -0.04 2.03 2.27 2k43A19 PRO 114 HD2 0.07 0.06 0.26 -0.04 3.68 4.03 2k43A19 PRO 114 HD3 0.17 0.14 0.32 -0.04 3.65 4.23 2k43A19 ARG 115 H 0.06 -0.01 -0.54 -0.55 8.46 7.42 2k43A19 ARG 115 HA 0.05 0.22 0.74 -0.75 4.34 4.59 2k43A19 ARG 115 HB2 -0.01 -0.01 -0.03 -0.04 1.90 1.81 2k43A19 ARG 115 HB3 -0.02 -0.08 0.00 -0.04 1.80 1.67 2k43A19 ARG 115 HG2 -0.02 -0.01 -0.06 -0.04 1.67 1.54 2k43A19 ARG 115 HG3 -0.01 0.05 -0.08 -0.04 1.67 1.59 2k43A19 ARG 115 HD2 0.03 0.05 -0.47 -0.04 3.22 2.79 2k43A19 ARG 115 HD3 0.02 -0.02 -0.09 -0.04 3.22 3.09 2k43A19 THR 116 H 0.06 0.18 -0.39 -0.55 8.28 7.58 2k43A19 THR 116 HA -0.02 0.00 0.71 -0.75 4.39 4.33 2k43A19 THR 116 HB 0.12 -0.19 0.11 -0.04 4.32 4.32 2k43A19 THR 116 HG23 -0.09 -0.03 -0.14 -0.04 1.22 0.92 2k43A19 HIS 117 H -0.22 0.41 0.43 -0.55 8.41 8.49 2k43A19 HIS 117 HA -0.65 0.06 0.39 -0.75 4.63 3.68 2k43A19 HIS 117 HB2 0.20 0.31 -0.03 -0.04 3.26 3.70 2k43A19 HIS 117 HB3 0.03 -0.01 -0.50 -0.04 3.20 2.69 2k43A19 HIS 117 HD2 0.03 0.11 -0.28 -0.04 6.97 6.78 2k43A19 HIS 117 HE1 0.11 -0.00 0.02 -0.04 7.75 7.83 2k43A19 TYR 118 H -0.81 0.19 0.05 -0.55 8.29 7.17 2k43A19 TYR 118 HA -0.21 0.18 1.04 -0.75 4.56 4.82 2k43A19 TYR 118 HB2 -0.27 0.00 0.11 -0.04 3.06 2.86 2k43A19 TYR 118 HB3 -0.19 0.02 0.22 -0.04 2.98 2.99 2k43A19 TYR 118 HD2 -0.10 0.02 -0.02 -0.04 7.15 7.02 2k43A19 TYR 118 HE2 -0.06 -0.02 -0.07 -0.04 6.85 6.65 2k43A19 GLY 119 H -0.07 0.66 -0.18 -0.55 8.43 8.29 2k43A19 GLY 119 HA2 -0.11 0.15 0.76 -0.51 4.01 4.30 2k43A19 GLY 119 HA3 -0.04 0.09 0.31 -0.51 4.01 3.86 2k43A19 GLN 120 H -0.12 0.31 0.31 -0.55 8.47 8.43 2k43A19 GLN 120 HA -0.16 0.19 0.88 -0.75 4.36 4.51 2k43A19 GLN 120 HB2 -0.07 0.07 0.05 -0.04 2.15 2.17 2k43A19 GLN 120 HB3 -0.07 -0.14 0.01 -0.04 2.02 1.78 2k43A19 GLN 120 HG2 -0.08 0.08 0.00 -0.04 2.40 2.36 2k43A19 GLN 120 HG3 -0.07 0.03 -0.33 -0.04 2.39 1.98 2k43A19 GLN 120 HE21 -0.06 -0.10 -0.02 -0.04 6.97 6.75 2k43A19 GLN 120 HE22 -0.05 0.02 -0.02 -0.04 7.69 7.60 2k43A19 LYS 121 H -0.08 0.26 0.11 -0.55 8.42 8.16 2k43A19 LYS 121 HA 0.03 0.21 0.80 -0.75 4.32 4.61 2k43A19 LYS 121 HB2 0.09 0.05 0.09 -0.04 1.87 2.06 2k43A19 LYS 121 HB3 -0.01 0.01 0.16 -0.04 1.79 1.91 2k43A19 LYS 121 HG2 -0.01 0.04 0.06 -0.04 1.46 1.52 2k43A19 LYS 121 HG3 -0.02 -0.05 0.17 -0.04 1.46 1.52 2k43A19 LYS 121 HD2 -0.00 0.05 -0.05 -0.04 1.69 1.66 2k43A19 LYS 121 HD3 0.05 -0.05 -0.02 -0.04 1.68 1.62 2k43A19 LYS 121 HE2 0.05 0.04 -0.04 -0.04 2.99 3.00 2k43A19 LYS 121 HE3 0.29 -0.03 -0.03 -0.04 2.99 3.18 2k43A19 ALA 122 H -0.06 0.08 -0.81 -0.55 8.40 7.06 2k43A19 ALA 122 HA -0.11 0.16 0.82 -0.75 4.34 4.45 2k43A19 ALA 122 HB3 -0.09 0.08 0.12 -0.04 1.41 1.48 2k43A19 ILE 123 H -0.04 0.15 -0.20 -0.55 8.25 7.61 2k43A19 ILE 123 HA 0.04 0.16 0.83 -0.75 4.18 4.46 2k43A19 ILE 123 HB 0.05 0.01 0.14 -0.04 1.89 2.05 2k43A19 ILE 123 HG12 0.03 -0.04 -0.02 -0.04 1.49 1.42 2k43A19 ILE 123 HG13 -0.03 0.05 0.11 -0.04 1.21 1.30 2k43A19 ILE 123 HG23 0.26 0.06 0.22 -0.04 0.93 1.42 2k43A19 ILE 123 HD13 -0.13 0.02 0.16 -0.04 0.88 0.89 2k43A19 LEU 124 H -0.08 0.13 -0.81 -0.55 8.37 7.06 2k43A19 LEU 124 HA 0.14 0.20 0.83 -0.75 4.35 4.76 2k43A19 LEU 124 HB2 -0.01 -0.04 0.10 -0.04 1.64 1.64 2k43A19 LEU 124 HB3 -0.02 -0.06 0.13 -0.04 1.64 1.66 2k43A19 LEU 124 HG 0.19 0.03 -0.24 -0.04 1.64 1.58 2k43A19 LEU 124 HD13 -0.12 0.01 -0.02 -0.04 0.93 0.76 2k43A19 LEU 124 HD23 -0.15 -0.04 0.01 -0.04 0.89 0.67 2k43A19 PHE 125 H 0.42 0.69 0.15 -0.55 8.34 9.05 2k43A19 PHE 125 HA -0.01 0.00 0.40 -0.75 4.62 4.27 2k43A19 PHE 125 HB2 0.17 0.09 -0.09 -0.04 3.15 3.27 2k43A19 PHE 125 HB3 0.17 -0.04 -0.23 -0.04 3.06 2.92 2k43A19 PHE 125 HD2 0.05 0.16 -0.19 -0.04 7.28 7.26 2k43A19 PHE 125 HE2 -0.03 -0.00 -0.01 -0.04 7.38 7.30 2k43A19 PHE 125 HZ -0.09 0.06 -0.28 -0.04 7.32 6.98 2k43A19 LEU 126 H -0.20 0.36 0.07 -0.55 8.37 8.05 2k43A19 LEU 126 HA -0.16 0.19 0.69 -0.75 4.35 4.31 2k43A19 LEU 126 HB2 -1.24 0.15 0.23 -0.04 1.64 0.75 2k43A19 LEU 126 HB3 -0.60 -0.01 0.02 -0.04 1.64 1.00 2k43A19 LEU 126 HG -0.16 -0.04 -0.37 -0.04 1.64 1.04 2k43A19 LEU 126 HD13 -0.11 -0.01 -0.03 -0.04 0.93 0.73 2k43A19 LEU 126 HD23 -0.67 0.02 0.07 -0.04 0.89 0.26 2k43A19 PRO 127 HA 0.09 0.39 0.99 -0.51 4.44 5.39 2k43A19 PRO 127 HB2 0.08 0.04 0.01 -0.04 2.28 2.37 2k43A19 PRO 127 HB3 0.11 -0.03 -0.05 -0.04 2.02 2.01 2k43A19 PRO 127 HG2 0.10 0.06 0.06 -0.04 2.03 2.20 2k43A19 PRO 127 HG3 0.20 -0.02 -0.11 -0.04 2.03 2.07 2k43A19 PRO 127 HD2 -0.01 0.14 0.13 -0.04 3.68 3.90 2k43A19 PRO 127 HD3 0.03 0.15 -0.06 -0.04 3.65 3.73 2k43A19 LEU 128 H 0.20 0.29 0.21 -0.55 8.37 8.52 2k43A19 LEU 128 HA 0.10 0.26 0.96 -0.75 4.35 4.91 2k43A19 LEU 128 HB2 0.23 -0.08 0.11 -0.04 1.64 1.86 2k43A19 LEU 128 HB3 0.10 0.11 0.01 -0.04 1.64 1.82 2k43A19 LEU 128 HG 0.44 -0.05 -0.16 -0.04 1.64 1.83 2k43A19 LEU 128 HD13 0.18 -0.01 -0.02 -0.04 0.93 1.04 2k43A19 LEU 128 HD23 0.10 0.04 -0.07 -0.04 0.89 0.92 2k43A19 PRO 129 HA 0.04 -0.01 0.68 -0.51 4.44 4.65 2k43A19 PRO 129 HB2 0.06 0.16 0.18 -0.04 2.28 2.64 2k43A19 PRO 129 HB3 0.05 -0.04 0.07 -0.04 2.02 2.06 2k43A19 PRO 129 HG2 0.07 0.16 0.11 -0.04 2.03 2.33 2k43A19 PRO 129 HG3 0.06 0.01 0.08 -0.04 2.03 2.14 2k43A19 PRO 129 HD2 0.06 0.05 0.25 -0.04 3.68 4.00 2k43A19 PRO 129 HD3 0.07 0.24 0.32 -0.04 3.65 4.23 2k43A19 VAL 130 H 0.03 0.80 0.45 -0.55 8.24 8.96 2k43A19 VAL 130 HA -0.01 0.09 0.69 -0.75 4.13 4.14 2k43A19 VAL 130 HB 0.00 -0.04 -0.00 -0.04 2.12 2.04 2k43A19 VAL 130 HG13 -0.03 0.02 -0.03 -0.04 0.97 0.89 2k43A19 VAL 130 HG23 -0.03 0.02 -0.18 -0.04 0.95 0.72 2k43A19 SER 131 H -0.01 0.10 0.12 -0.55 8.46 8.12 2k43A19 SER 131 HA 0.19 0.13 0.24 -0.75 4.49 4.30 2k43A19 SER 131 HB2 0.07 -0.03 -0.10 -0.04 3.95 3.85 2k43A19 SER 131 HB3 -0.14 0.11 0.04 -0.04 3.93 3.89 2k43A19 SER 132 H 0.15 0.20 -0.02 -0.55 8.46 8.24 2k43A19 SER 132 HA 0.05 0.13 0.85 -0.75 4.49 4.77 2k43A19 SER 132 HB2 0.03 0.03 -0.02 -0.04 3.95 3.95 2k43A19 SER 132 HB3 0.02 0.02 0.19 -0.04 3.93 4.12 2k43A19 ASP 133 H 0.07 0.32 -0.36 -0.55 8.40 7.88 2k43A19 ASP 133 HA 0.11 0.23 0.61 -0.75 4.63 4.83 2k43A19 ASP 133 HB2 0.37 0.05 -0.23 -0.04 2.71 2.86 2k43A19 ASP 133 HB3 0.08 0.02 -0.13 -0.04 2.70 2.63