============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 14 0.840 -6.373 4.902 4.191 -99.200 -91.000 TRP 26 1.040 4.160 3.879 0.952 -99.200 -91.000 TRP6 26 1.020 5.004 1.649 1.183 -99.200 -91.000 PHE 29 1.000 -2.413 -4.431 4.039 -99.200 -91.000 TYR 31 0.840 -2.413 -11.327 -1.144 -99.200 -91.000 TYR 45 0.840 6.695 9.845 -5.107 -99.200 -91.000 HIS 47 0.900 12.099 2.948 0.989 -99.200 -91.000 PHE 48 1.000 4.469 4.570 -5.196 -99.200 -91.000 PHE 59 1.000 -4.531 -5.909 -1.085 -99.200 -91.000 PHE 61 1.000 -5.468 2.168 2.261 -99.200 -91.000 PHE 64 1.000 -1.329 9.011 -3.996 -99.200 -91.000 PHE 76 1.000 -5.975 11.231 3.525 -99.200 -91.000 TRP 81 1.040 2.937 -4.604 -7.257 -99.200 -91.000 TRP6 81 1.020 3.200 -3.173 -9.165 -99.200 -91.000 PHE 108 1.000 -11.881 4.260 -0.765 -99.200 -91.000 PHE 112 1.000 -5.722 5.915 -8.440 -99.200 -91.000 PHE 124 1.000 -2.403 5.509 -14.106 -99.200 -91.000 TYR 137 0.840 -24.073 17.954 -10.490 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wm4A12 MET 1 HA 0.01 0.01 0.21 -0.75 4.52 4.00 1wm4A12 MET 1 HB2 0.01 -0.03 0.08 -0.04 2.15 2.18 1wm4A12 MET 1 HB3 0.02 0.00 0.03 -0.04 2.03 2.04 1wm4A12 MET 1 HG2 0.01 0.01 0.05 -0.04 2.63 2.66 1wm4A12 MET 1 HG3 0.01 0.00 0.05 -0.04 2.56 2.58 1wm4A12 MET 1 HE3 0.01 0.00 0.01 -0.04 2.10 2.08 1wm4A12 ALA 2 H 0.01 0.21 0.08 -0.55 8.40 8.15 1wm4A12 ALA 2 HA 0.02 -0.02 0.32 -0.75 4.34 3.90 1wm4A12 ALA 2 HB3 0.02 0.03 -0.03 -0.04 1.41 1.39 1wm4A12 THR 3 H 0.02 -0.11 -1.28 -0.55 8.28 6.36 1wm4A12 THR 3 HA 0.05 0.13 0.70 -0.75 4.39 4.52 1wm4A12 THR 3 HB 0.03 -0.05 -0.07 -0.04 4.32 4.20 1wm4A12 THR 3 HG23 0.09 -0.02 -0.06 -0.04 1.22 1.19 1wm4A12 LYS 4 H 0.04 0.23 0.23 -0.55 8.42 8.37 1wm4A12 LYS 4 HA -0.00 0.17 0.90 -0.75 4.32 4.64 1wm4A12 LYS 4 HB2 0.01 0.12 0.02 -0.04 1.87 1.98 1wm4A12 LYS 4 HB3 -0.00 -0.05 -0.07 -0.04 1.79 1.63 1wm4A12 LYS 4 HG2 -0.01 -0.02 0.05 -0.04 1.46 1.44 1wm4A12 LYS 4 HG3 0.00 0.07 -0.17 -0.04 1.46 1.32 1wm4A12 LYS 4 HD2 0.00 0.01 -0.05 -0.04 1.69 1.60 1wm4A12 LYS 4 HD3 0.00 0.00 -0.06 -0.04 1.68 1.58 1wm4A12 LYS 4 HE2 -0.01 -0.03 -0.09 -0.04 2.99 2.81 1wm4A12 LYS 4 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 1wm4A12 ILE 5 H -0.04 0.25 0.15 -0.55 8.25 8.06 1wm4A12 ILE 5 HA -0.11 0.19 1.00 -0.75 4.18 4.51 1wm4A12 ILE 5 HB -0.07 0.07 -0.05 -0.04 1.89 1.79 1wm4A12 ILE 5 HG12 -0.18 0.05 -0.09 -0.04 1.49 1.23 1wm4A12 ILE 5 HG13 -0.29 -0.12 -0.08 -0.04 1.21 0.68 1wm4A12 ILE 5 HG23 -0.08 -0.03 0.06 -0.04 0.93 0.85 1wm4A12 ILE 5 HD13 -0.22 0.02 -0.03 -0.04 0.88 0.61 1wm4A12 ASP 6 H -0.21 0.37 0.12 -0.55 8.40 8.13 1wm4A12 ASP 6 HA -0.09 0.20 0.72 -0.75 4.63 4.71 1wm4A12 ASP 6 HB2 -0.16 0.05 0.21 -0.04 2.71 2.77 1wm4A12 ASP 6 HB3 -0.08 -0.06 0.25 -0.04 2.70 2.76 1wm4A12 LYS 7 H -0.16 0.32 -0.72 -0.55 8.42 7.31 1wm4A12 LYS 7 HA -0.19 -0.03 0.32 -0.75 4.32 3.67 1wm4A12 LYS 7 HB2 -0.09 0.09 0.05 -0.04 1.87 1.87 1wm4A12 LYS 7 HB3 -0.06 0.07 -0.05 -0.04 1.79 1.71 1wm4A12 LYS 7 HG2 -0.04 -0.11 0.09 -0.04 1.46 1.36 1wm4A12 LYS 7 HG3 -0.13 -0.03 -0.00 -0.04 1.46 1.26 1wm4A12 LYS 7 HD2 -0.05 0.03 -0.01 -0.04 1.69 1.61 1wm4A12 LYS 7 HD3 -0.02 0.05 0.06 -0.04 1.68 1.73 1wm4A12 LYS 7 HE2 0.01 0.21 -0.02 -0.04 2.99 3.15 1wm4A12 LYS 7 HE3 -0.02 -0.13 -0.01 -0.04 2.99 2.80 1wm4A12 GLU 8 H -0.07 0.05 -0.87 -0.55 8.60 7.15 1wm4A12 GLU 8 HA -0.03 0.04 0.31 -0.75 4.29 3.86 1wm4A12 GLU 8 HB2 -0.04 -0.01 0.05 -0.04 2.09 2.05 1wm4A12 GLU 8 HB3 -0.02 0.04 0.01 -0.04 1.99 1.98 1wm4A12 GLU 8 HG2 -0.02 0.04 0.02 -0.04 2.34 2.34 1wm4A12 GLU 8 HG3 -0.03 0.03 0.03 -0.04 2.34 2.33 1wm4A12 ALA 9 H -0.06 0.76 -0.17 -0.55 8.40 8.38 1wm4A12 ALA 9 HA 0.01 0.13 0.57 -0.75 4.34 4.29 1wm4A12 ALA 9 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 1wm4A12 CYS 10 H -0.06 0.12 -0.08 -0.55 8.50 7.93 1wm4A12 CYS 10 HA 0.24 0.05 0.40 -0.75 4.58 4.51 1wm4A12 CYS 10 HB2 -0.07 -0.03 0.04 -0.04 2.97 2.87 1wm4A12 CYS 10 HB3 0.02 -0.05 0.19 -0.04 2.97 3.08 1wm4A12 ARG 11 H 0.00 0.38 0.11 -0.55 8.46 8.40 1wm4A12 ARG 11 HA 0.04 -0.00 0.35 -0.75 4.34 3.97 1wm4A12 ARG 11 HB2 -0.00 -0.01 0.10 -0.04 1.90 1.95 1wm4A12 ARG 11 HB3 -0.01 0.03 0.05 -0.04 1.80 1.82 1wm4A12 ARG 11 HG2 -0.03 0.03 -0.25 -0.04 1.67 1.38 1wm4A12 ARG 11 HG3 -0.01 -0.03 0.02 -0.04 1.67 1.60 1wm4A12 ARG 11 HD2 -0.02 0.00 -0.03 -0.04 3.22 3.13 1wm4A12 ARG 11 HD3 -0.00 0.03 0.00 -0.04 3.22 3.21 1wm4A12 ALA 12 H -0.01 0.30 -0.35 -0.55 8.40 7.80 1wm4A12 ALA 12 HA -0.03 -0.02 0.38 -0.75 4.34 3.92 1wm4A12 ALA 12 HB3 -0.01 0.01 0.13 -0.04 1.41 1.51 1wm4A12 ALA 13 H 0.04 0.36 -0.48 -0.55 8.40 7.76 1wm4A12 ALA 13 HA 0.02 0.03 0.67 -0.75 4.34 4.31 1wm4A12 ALA 13 HB3 0.10 -0.05 0.12 -0.04 1.41 1.54 1wm4A12 TYR 14 H 0.11 0.85 0.28 -0.55 8.29 8.99 1wm4A12 TYR 14 HA -0.06 0.03 0.37 -0.75 4.56 4.14 1wm4A12 TYR 14 HB2 -0.71 -0.12 0.03 -0.04 3.06 2.23 1wm4A12 TYR 14 HB3 -0.37 0.01 -0.01 -0.04 2.98 2.56 1wm4A12 TYR 14 HD2 -0.28 -0.02 -0.04 -0.04 7.15 6.77 1wm4A12 TYR 14 HE2 0.26 -0.11 -0.25 -0.04 6.85 6.71 1wm4A12 ASN 15 H -0.17 0.49 -0.17 -0.55 8.53 8.13 1wm4A12 ASN 15 HA -0.55 0.08 0.46 -0.75 4.76 4.00 1wm4A12 ASN 15 HB2 -0.15 0.00 0.00 -0.04 2.88 2.70 1wm4A12 ASN 15 HB3 -0.27 -0.04 0.06 -0.04 2.79 2.50 1wm4A12 ASN 15 HD21 -0.84 -0.00 -0.15 -0.04 7.03 6.00 1wm4A12 ASN 15 HD22 -0.05 -0.12 0.04 -0.04 7.74 7.57 1wm4A12 LEU 16 H -0.07 0.27 -0.28 -0.55 8.37 7.74 1wm4A12 LEU 16 HA -0.04 -0.07 0.39 -0.75 4.35 3.88 1wm4A12 LEU 16 HB2 -0.02 0.17 0.29 -0.04 1.64 2.03 1wm4A12 LEU 16 HB3 -0.01 0.16 0.27 -0.04 1.64 2.02 1wm4A12 LEU 16 HG -0.01 -0.01 -0.31 -0.04 1.64 1.27 1wm4A12 LEU 16 HD13 -0.02 -0.04 0.08 -0.04 0.93 0.91 1wm4A12 LEU 16 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.78 1wm4A12 VAL 17 H 0.01 0.55 -0.32 -0.55 8.24 7.93 1wm4A12 VAL 17 HA 0.03 -0.13 0.34 -0.75 4.13 3.61 1wm4A12 VAL 17 HB 0.07 -0.15 0.22 -0.04 2.12 2.23 1wm4A12 VAL 17 HG13 0.09 0.07 0.05 -0.04 0.97 1.15 1wm4A12 VAL 17 HG23 0.20 -0.00 -0.02 -0.04 0.95 1.08 1wm4A12 ARG 18 H -0.00 0.72 -0.97 -0.55 8.46 7.66 1wm4A12 ARG 18 HA 0.33 0.02 0.56 -0.75 4.34 4.49 1wm4A12 ARG 18 HB2 -0.23 0.02 0.20 -0.04 1.90 1.85 1wm4A12 ARG 18 HB3 -0.09 -0.09 0.06 -0.04 1.80 1.63 1wm4A12 ARG 18 HG2 0.04 0.03 0.18 -0.04 1.67 1.88 1wm4A12 ARG 18 HG3 -0.41 -0.01 0.09 -0.04 1.67 1.30 1wm4A12 ARG 18 HD2 -0.10 -0.05 -0.01 -0.04 3.22 3.02 1wm4A12 ARG 18 HD3 -0.24 -0.03 0.03 -0.04 3.22 2.94 1wm4A12 ASP 19 H 0.02 0.67 -0.03 -0.55 8.40 8.51 1wm4A12 ASP 19 HA 0.01 0.04 0.34 -0.75 4.63 4.27 1wm4A12 ASP 19 HB2 -0.00 0.15 0.19 -0.04 2.71 3.01 1wm4A12 ASP 19 HB3 0.01 -0.19 0.07 -0.04 2.70 2.55 1wm4A12 ASP 20 H 0.01 0.09 0.02 -0.55 8.40 7.97 1wm4A12 ASP 20 HA 0.02 0.27 0.77 -0.75 4.63 4.94 1wm4A12 ASP 20 HB2 0.01 0.04 0.05 -0.04 2.71 2.77 1wm4A12 ASP 20 HB3 0.01 -0.04 0.14 -0.04 2.70 2.77 1wm4A12 GLY 21 H 0.02 0.42 -0.46 -0.55 8.43 7.86 1wm4A12 GLY 21 HA2 0.01 0.04 0.25 -0.51 4.01 3.80 1wm4A12 GLY 21 HA3 0.00 0.05 0.42 -0.51 4.01 3.97 1wm4A12 SER 22 H 0.00 0.11 -0.14 -0.55 8.46 7.89 1wm4A12 SER 22 HA -0.01 0.11 0.42 -0.75 4.49 4.26 1wm4A12 SER 22 HB2 -0.00 0.02 0.05 -0.04 3.95 3.97 1wm4A12 SER 22 HB3 -0.01 0.01 -0.12 -0.04 3.93 3.78 1wm4A12 ALA 23 H -0.01 0.18 -0.09 -0.55 8.40 7.94 1wm4A12 ALA 23 HA -0.03 0.04 0.22 -0.75 4.34 3.81 1wm4A12 ALA 23 HB3 -0.04 -0.04 0.03 -0.04 1.41 1.32 1wm4A12 VAL 24 H -0.09 0.08 0.12 -0.55 8.24 7.80 1wm4A12 VAL 24 HA -0.23 -0.01 0.42 -0.75 4.13 3.57 1wm4A12 VAL 24 HB -0.08 -0.06 0.03 -0.04 2.12 1.97 1wm4A12 VAL 24 HG13 -0.02 0.03 -0.31 -0.04 0.97 0.62 1wm4A12 VAL 24 HG23 -0.06 0.04 -0.03 -0.04 0.95 0.86 1wm4A12 ILE 25 H -0.16 0.04 -0.06 -0.55 8.25 7.51 1wm4A12 ILE 25 HA 0.01 0.08 0.34 -0.75 4.18 3.86 1wm4A12 ILE 25 HB 0.01 0.01 -0.17 -0.04 1.89 1.70 1wm4A12 ILE 25 HG12 0.29 0.02 -0.30 -0.04 1.49 1.46 1wm4A12 ILE 25 HG13 0.06 0.08 0.02 -0.04 1.21 1.33 1wm4A12 ILE 25 HG23 -0.21 -0.12 -0.45 -0.04 0.93 0.11 1wm4A12 ILE 25 HD13 0.23 -0.05 -0.24 -0.04 0.88 0.77 1wm4A12 TRP 26 H -0.57 0.08 -0.26 -0.55 7.97 6.67 1wm4A12 TRP 26 HA 0.13 0.45 0.85 -0.75 4.62 5.29 1wm4A12 TRP 26 HB2 0.06 -0.33 -0.06 -0.04 3.23 2.86 1wm4A12 TRP 26 HB3 0.02 0.07 -0.38 -0.04 3.23 2.90 1wm4A12 TRP 26 HD1 0.04 0.03 -0.27 -0.04 7.22 6.97 1wm4A12 TRP 26 HE1 0.18 -0.15 0.02 -0.04 10.20 10.20 1wm4A12 TRP 26 HE3 0.00 0.04 -0.82 -0.04 7.59 6.77 1wm4A12 TRP 26 HZ2 0.03 -0.16 -0.24 -0.04 7.44 7.03 1wm4A12 TRP 26 HZ3 -0.05 -0.03 -0.35 -0.04 7.13 6.66 1wm4A12 TRP 26 HH2 -0.08 -0.02 -0.15 -0.04 7.19 6.89 1wm4A12 VAL 27 H 0.53 0.24 0.23 -0.55 8.24 8.69 1wm4A12 VAL 27 HA 0.23 0.13 0.95 -0.75 4.13 4.68 1wm4A12 VAL 27 HB 0.25 -0.02 0.00 -0.04 2.12 2.31 1wm4A12 VAL 27 HG13 0.07 0.05 -0.15 -0.04 0.97 0.89 1wm4A12 VAL 27 HG23 0.35 -0.01 0.02 -0.04 0.95 1.28 1wm4A12 THR 28 H 0.31 0.44 0.28 -0.55 8.28 8.76 1wm4A12 THR 28 HA -0.40 0.34 1.02 -0.75 4.39 4.60 1wm4A12 THR 28 HB -0.12 -0.02 -0.06 -0.04 4.32 4.08 1wm4A12 THR 28 HG23 -0.22 0.02 -0.32 -0.04 1.22 0.65 1wm4A12 PHE 29 H -0.96 0.23 0.16 -0.55 8.34 7.22 1wm4A12 PHE 29 HA 0.06 0.08 0.84 -0.75 4.62 4.85 1wm4A12 PHE 29 HB2 0.02 0.01 -0.38 -0.04 3.15 2.75 1wm4A12 PHE 29 HB3 0.05 -0.05 -0.65 -0.04 3.06 2.37 1wm4A12 PHE 29 HD2 0.15 0.02 -0.18 -0.04 7.28 7.22 1wm4A12 PHE 29 HE2 -0.02 0.02 -0.07 -0.04 7.38 7.27 1wm4A12 PHE 29 HZ 0.14 0.04 -0.06 -0.04 7.32 7.40 1wm4A12 ARG 30 H 0.10 0.32 0.05 -0.55 8.46 8.38 1wm4A12 ARG 30 HA -0.10 0.20 0.94 -0.75 4.34 4.62 1wm4A12 ARG 30 HB2 0.10 0.01 0.07 -0.04 1.90 2.05 1wm4A12 ARG 30 HB3 0.05 -0.04 -0.01 -0.04 1.80 1.76 1wm4A12 ARG 30 HG2 0.07 0.01 0.11 -0.04 1.67 1.83 1wm4A12 ARG 30 HG3 0.08 0.02 -0.16 -0.04 1.67 1.57 1wm4A12 ARG 30 HD2 0.06 0.03 -0.00 -0.04 3.22 3.27 1wm4A12 ARG 30 HD3 0.08 -0.02 -0.03 -0.04 3.22 3.21 1wm4A12 TYR 31 H 0.01 0.18 0.17 -0.55 8.29 8.10 1wm4A12 TYR 31 HA 0.12 0.01 0.29 -0.75 4.56 4.23 1wm4A12 TYR 31 HB2 0.05 -0.05 0.22 -0.04 3.06 3.24 1wm4A12 TYR 31 HB3 0.07 0.07 -0.02 -0.04 2.98 3.06 1wm4A12 TYR 31 HD2 0.07 0.02 0.04 -0.04 7.15 7.24 1wm4A12 TYR 31 HE2 0.05 0.02 -0.12 -0.04 6.85 6.76 1wm4A12 ASP 32 H 0.10 0.31 0.39 -0.55 8.40 8.66 1wm4A12 ASP 32 HA 0.09 0.07 0.85 -0.75 4.63 4.89 1wm4A12 ASP 32 HB2 0.07 0.07 0.33 -0.04 2.71 3.13 1wm4A12 ASP 32 HB3 0.06 -0.06 0.14 -0.04 2.70 2.80 1wm4A12 GLY 33 H 0.08 0.20 0.12 -0.55 8.43 8.28 1wm4A12 GLY 33 HA2 0.05 0.02 0.34 -0.51 4.01 3.91 1wm4A12 GLY 33 HA3 0.05 0.05 0.58 -0.51 4.01 4.18 1wm4A12 ALA 34 H 0.05 0.17 0.19 -0.55 8.40 8.26 1wm4A12 ALA 34 HA 0.07 0.16 0.78 -0.75 4.34 4.59 1wm4A12 ALA 34 HB3 0.04 0.01 0.11 -0.04 1.41 1.52 1wm4A12 THR 35 H 0.07 0.36 -0.27 -0.55 8.28 7.89 1wm4A12 THR 35 HA 0.05 0.12 0.91 -0.75 4.39 4.72 1wm4A12 THR 35 HB 0.03 0.02 -0.02 -0.04 4.32 4.31 1wm4A12 THR 35 HG23 0.01 0.01 -0.05 -0.04 1.22 1.14 1wm4A12 ILE 36 H 0.03 0.50 0.23 -0.55 8.25 8.46 1wm4A12 ILE 36 HA 0.04 0.03 0.51 -0.75 4.18 4.00 1wm4A12 ILE 36 HB -0.05 0.00 0.32 -0.04 1.89 2.12 1wm4A12 ILE 36 HG12 0.09 -0.02 -0.07 -0.04 1.49 1.46 1wm4A12 ILE 36 HG13 0.07 -0.03 -0.12 -0.04 1.21 1.09 1wm4A12 ILE 36 HG23 0.03 -0.01 -0.22 -0.04 0.93 0.69 1wm4A12 ILE 36 HD13 0.12 -0.01 -0.02 -0.04 0.88 0.93 1wm4A12 VAL 37 H 0.07 0.37 0.26 -0.55 8.24 8.39 1wm4A12 VAL 37 HA 0.00 0.08 0.87 -0.75 4.13 4.34 1wm4A12 VAL 37 HB 0.03 -0.03 0.09 -0.04 2.12 2.17 1wm4A12 VAL 37 HG13 0.03 0.07 -0.35 -0.04 0.97 0.68 1wm4A12 VAL 37 HG23 0.06 0.03 0.01 -0.04 0.95 1.02 1wm4A12 PRO 38 HA 0.31 0.03 0.34 -0.51 4.44 4.62 1wm4A12 PRO 38 HB2 0.08 0.05 -0.03 -0.04 2.28 2.35 1wm4A12 PRO 38 HB3 0.13 0.04 0.06 -0.04 2.02 2.22 1wm4A12 PRO 38 HG2 0.06 0.06 0.06 -0.04 2.03 2.17 1wm4A12 PRO 38 HG3 0.12 0.01 0.05 -0.04 2.03 2.16 1wm4A12 PRO 38 HD2 0.04 0.13 0.23 -0.04 3.68 4.04 1wm4A12 PRO 38 HD3 0.03 0.07 0.15 -0.04 3.65 3.86 1wm4A12 GLY 39 H 0.14 0.50 0.49 -0.55 8.43 9.02 1wm4A12 GLY 39 HA2 0.07 0.20 0.97 -0.51 4.01 4.74 1wm4A12 GLY 39 HA3 0.08 -0.09 0.39 -0.51 4.01 3.88 1wm4A12 ASP 40 H 0.12 0.29 0.35 -0.55 8.40 8.62 1wm4A12 ASP 40 HA 0.02 0.19 0.77 -0.75 4.63 4.85 1wm4A12 ASP 40 HB2 0.06 0.05 -0.13 -0.04 2.71 2.65 1wm4A12 ASP 40 HB3 0.20 0.00 -0.02 -0.04 2.70 2.85 1wm4A12 GLN 41 H -0.14 0.16 0.17 -0.55 8.47 8.11 1wm4A12 GLN 41 HA -0.51 0.20 0.88 -0.75 4.36 4.18 1wm4A12 GLN 41 HB2 -0.35 0.02 0.23 -0.04 2.15 2.01 1wm4A12 GLN 41 HB3 -0.16 0.04 -0.13 -0.04 2.02 1.72 1wm4A12 GLN 41 HG2 -0.32 -0.08 -0.14 -0.04 2.40 1.81 1wm4A12 GLN 41 HG3 -0.17 0.05 -0.05 -0.04 2.39 2.18 1wm4A12 GLN 41 HE21 -0.45 -0.10 -0.72 -0.04 6.97 5.65 1wm4A12 GLN 41 HE22 -0.43 0.02 -0.04 -0.04 7.69 7.19 1wm4A12 GLY 42 H -0.90 0.31 0.20 -0.55 8.43 7.50 1wm4A12 GLY 42 HA2 -0.49 0.02 0.63 -0.51 4.01 3.66 1wm4A12 GLY 42 HA3 -1.58 0.08 0.32 -0.51 4.01 2.32 1wm4A12 ALA 43 H -0.06 0.17 0.21 -0.55 8.40 8.18 1wm4A12 ALA 43 HA -0.13 0.05 0.89 -0.75 4.34 4.40 1wm4A12 ALA 43 HB3 -0.03 0.03 0.10 -0.04 1.41 1.48 1wm4A12 ASP 44 H 0.05 0.01 0.10 -0.55 8.40 8.00 1wm4A12 ASP 44 HA 0.11 0.30 0.67 -0.75 4.63 4.96 1wm4A12 ASP 44 HB2 0.10 -0.18 0.02 -0.04 2.71 2.61 1wm4A12 ASP 44 HB3 0.12 0.08 0.15 -0.04 2.70 3.01 1wm4A12 TYR 45 H 0.36 0.28 0.14 -0.55 8.29 8.51 1wm4A12 TYR 45 HA 0.50 0.15 0.49 -0.75 4.56 4.94 1wm4A12 TYR 45 HB2 0.22 0.11 0.06 -0.04 3.06 3.41 1wm4A12 TYR 45 HB3 0.13 0.03 0.12 -0.04 2.98 3.22 1wm4A12 TYR 45 HD2 0.25 -0.03 -0.07 -0.04 7.15 7.26 1wm4A12 TYR 45 HE2 0.14 0.00 -0.05 -0.04 6.85 6.90 1wm4A12 GLN 46 H 0.20 0.02 -0.30 -0.55 8.47 7.85 1wm4A12 GLN 46 HA -0.54 0.16 0.44 -0.75 4.36 3.66 1wm4A12 GLN 46 HB2 -0.00 -0.06 0.04 -0.04 2.15 2.09 1wm4A12 GLN 46 HB3 -0.12 0.07 -0.04 -0.04 2.02 1.88 1wm4A12 GLN 46 HG2 0.29 -0.06 -0.02 -0.04 2.40 2.57 1wm4A12 GLN 46 HG3 0.07 0.06 0.01 -0.04 2.39 2.48 1wm4A12 GLN 46 HE21 -0.16 -0.02 -0.07 -0.04 6.97 6.69 1wm4A12 GLN 46 HE22 -0.06 0.03 -0.00 -0.04 7.69 7.61 1wm4A12 HIS 47 H 0.16 0.09 -0.31 -0.55 8.41 7.80 1wm4A12 HIS 47 HA -0.01 0.11 0.44 -0.75 4.63 4.42 1wm4A12 HIS 47 HB2 0.12 -0.12 0.19 -0.04 3.26 3.41 1wm4A12 HIS 47 HB3 0.37 0.16 0.07 -0.04 3.20 3.75 1wm4A12 HIS 47 HD2 0.02 -0.02 -0.00 -0.04 6.97 6.93 1wm4A12 HIS 47 HE1 -0.02 0.04 -0.01 -0.04 7.75 7.72 1wm4A12 PHE 48 H 0.71 0.17 -0.16 -0.55 8.34 8.51 1wm4A12 PHE 48 HA -0.45 0.12 0.21 -0.75 4.62 3.75 1wm4A12 PHE 48 HB2 -1.50 0.01 -0.06 -0.04 3.15 1.57 1wm4A12 PHE 48 HB3 -0.06 -0.04 0.02 -0.04 3.06 2.94 1wm4A12 PHE 48 HD2 -0.34 -0.01 -0.15 -0.04 7.28 6.74 1wm4A12 PHE 48 HE2 -0.14 -0.05 -0.10 -0.04 7.38 7.05 1wm4A12 PHE 48 HZ -0.08 0.29 0.01 -0.04 7.32 7.50 1wm4A12 ILE 49 H -0.89 0.13 -0.88 -0.55 8.25 6.05 1wm4A12 ILE 49 HA -1.16 0.05 0.28 -0.75 4.18 2.60 1wm4A12 ILE 49 HB -0.59 0.23 0.10 -0.04 1.89 1.59 1wm4A12 ILE 49 HG12 -2.45 -0.02 -0.05 -0.04 1.49 -1.07 1wm4A12 ILE 49 HG13 -1.07 -0.03 0.04 -0.04 1.21 0.11 1wm4A12 ILE 49 HG23 -0.36 -0.02 -0.12 -0.04 0.93 0.39 1wm4A12 ILE 49 HD13 -0.40 -0.01 -0.01 -0.04 0.88 0.42 1wm4A12 GLN 50 H -0.23 0.39 -0.07 -0.55 8.47 8.02 1wm4A12 GLN 50 HA -0.16 0.07 0.60 -0.75 4.36 4.11 1wm4A12 GLN 50 HB2 -0.09 -0.02 0.06 -0.04 2.15 2.05 1wm4A12 GLN 50 HB3 0.05 0.02 0.08 -0.04 2.02 2.12 1wm4A12 GLN 50 HG2 -0.05 -0.03 0.15 -0.04 2.40 2.43 1wm4A12 GLN 50 HG3 -0.02 -0.02 0.02 -0.04 2.39 2.33 1wm4A12 GLN 50 HE21 -0.02 -0.06 0.06 -0.04 6.97 6.91 1wm4A12 GLN 50 HE22 0.03 -0.02 -0.11 -0.04 7.69 7.55 1wm4A12 GLN 51 H -0.13 0.59 -0.46 -0.55 8.47 7.93 1wm4A12 GLN 51 HA -0.06 0.06 0.65 -0.75 4.36 4.25 1wm4A12 GLN 51 HB2 0.20 0.01 -0.30 -0.04 2.15 2.02 1wm4A12 GLN 51 HB3 0.10 -0.05 0.05 -0.04 2.02 2.07 1wm4A12 GLN 51 HG2 0.10 -0.02 -0.23 -0.04 2.40 2.21 1wm4A12 GLN 51 HG3 0.14 0.01 -0.07 -0.04 2.39 2.43 1wm4A12 GLN 51 HE21 0.02 0.01 -0.04 -0.04 6.97 6.92 1wm4A12 GLN 51 HE22 -0.05 -0.02 -0.03 -0.04 7.69 7.56 1wm4A12 CYS 52 H -0.30 0.25 -0.60 -0.55 8.50 7.30 1wm4A12 CYS 52 HA -0.84 -0.00 0.20 -0.75 4.58 3.18 1wm4A12 CYS 52 HB2 -1.95 -0.12 0.00 -0.04 2.97 0.86 1wm4A12 CYS 52 HB3 -0.71 0.21 -0.04 -0.04 2.97 2.39 1wm4A12 THR 53 H -0.17 0.10 0.02 -0.55 8.28 7.68 1wm4A12 THR 53 HA 0.02 0.15 0.54 -0.75 4.39 4.35 1wm4A12 THR 53 HB 0.05 0.03 0.11 -0.04 4.32 4.47 1wm4A12 THR 53 HG23 -0.05 0.04 0.04 -0.04 1.22 1.21 1wm4A12 ASP 54 H 0.28 0.19 0.14 -0.55 8.40 8.46 1wm4A12 ASP 54 HA 0.25 0.18 0.43 -0.75 4.63 4.74 1wm4A12 ASP 54 HB2 0.03 0.03 0.18 -0.04 2.71 2.90 1wm4A12 ASP 54 HB3 0.05 0.08 0.17 -0.04 2.70 2.97 1wm4A12 ASP 55 H 0.20 0.01 -1.06 -0.55 8.40 7.00 1wm4A12 ASP 55 HA 0.05 0.17 0.64 -0.75 4.63 4.73 1wm4A12 ASP 55 HB2 0.07 0.00 -0.06 -0.04 2.71 2.68 1wm4A12 ASP 55 HB3 0.05 0.04 0.07 -0.04 2.70 2.81 1wm4A12 VAL 56 H 0.26 0.37 -0.19 -0.55 8.24 8.13 1wm4A12 VAL 56 HA 0.08 0.13 0.67 -0.75 4.13 4.25 1wm4A12 VAL 56 HB 0.11 -0.04 -0.32 -0.04 2.12 1.84 1wm4A12 VAL 56 HG13 0.21 0.03 -0.29 -0.04 0.97 0.88 1wm4A12 VAL 56 HG23 0.10 -0.02 0.09 -0.04 0.95 1.07 1wm4A12 ARG 57 H 0.14 0.19 0.17 -0.55 8.46 8.41 1wm4A12 ARG 57 HA 0.08 0.24 0.86 -0.75 4.34 4.77 1wm4A12 ARG 57 HB2 -0.01 0.11 0.12 -0.04 1.90 2.08 1wm4A12 ARG 57 HB3 -0.11 -0.10 0.06 -0.04 1.80 1.61 1wm4A12 ARG 57 HG2 0.04 -0.11 0.03 -0.04 1.67 1.58 1wm4A12 ARG 57 HG3 0.26 -0.04 0.15 -0.04 1.67 2.01 1wm4A12 ARG 57 HD2 -0.20 -0.08 -0.03 -0.04 3.22 2.87 1wm4A12 ARG 57 HD3 -0.26 0.03 -0.04 -0.04 3.22 2.91 1wm4A12 LEU 58 H 0.05 0.51 0.37 -0.55 8.37 8.76 1wm4A12 LEU 58 HA -0.47 0.08 0.52 -0.75 4.35 3.73 1wm4A12 LEU 58 HB2 -0.18 -0.05 -0.03 -0.04 1.64 1.33 1wm4A12 LEU 58 HB3 -0.05 0.10 -0.17 -0.04 1.64 1.49 1wm4A12 LEU 58 HG 0.09 -0.10 -0.34 -0.04 1.64 1.25 1wm4A12 LEU 58 HD13 -0.18 0.07 -0.42 -0.04 0.93 0.36 1wm4A12 LEU 58 HD23 -0.06 -0.00 -0.27 -0.04 0.89 0.52 1wm4A12 PHE 59 H -0.30 0.13 0.25 -0.55 8.34 7.88 1wm4A12 PHE 59 HA -0.11 0.21 1.15 -0.75 4.62 5.12 1wm4A12 PHE 59 HB2 -0.34 -0.04 0.08 -0.04 3.15 2.81 1wm4A12 PHE 59 HB3 -0.20 0.07 0.12 -0.04 3.06 3.00 1wm4A12 PHE 59 HD2 -0.06 0.02 0.06 -0.04 7.28 7.26 1wm4A12 PHE 59 HE2 0.01 0.03 -0.04 -0.04 7.38 7.34 1wm4A12 PHE 59 HZ 0.25 0.00 -0.10 -0.04 7.32 7.44 1wm4A12 ALA 60 H -0.13 0.98 0.53 -0.55 8.40 9.24 1wm4A12 ALA 60 HA -0.19 0.22 0.89 -0.75 4.34 4.51 1wm4A12 ALA 60 HB3 -0.42 0.01 -0.07 -0.04 1.41 0.89 1wm4A12 PHE 61 H 0.18 0.13 0.08 -0.55 8.34 8.17 1wm4A12 PHE 61 HA 0.03 0.25 0.97 -0.75 4.62 5.11 1wm4A12 PHE 61 HB2 0.12 -0.05 0.12 -0.04 3.15 3.31 1wm4A12 PHE 61 HB3 0.29 0.10 0.22 -0.04 3.06 3.63 1wm4A12 PHE 61 HD2 -0.11 0.08 -0.04 -0.04 7.28 7.17 1wm4A12 PHE 61 HE2 -0.45 -0.03 -0.21 -0.04 7.38 6.65 1wm4A12 PHE 61 HZ -0.52 0.00 -0.15 -0.04 7.32 6.62 1wm4A12 VAL 62 H 0.16 0.26 0.07 -0.55 8.24 8.18 1wm4A12 VAL 62 HA 0.17 0.43 0.99 -0.75 4.13 4.96 1wm4A12 VAL 62 HB 0.22 -0.03 -0.18 -0.04 2.12 2.09 1wm4A12 VAL 62 HG13 -0.31 -0.04 -0.18 -0.04 0.97 0.41 1wm4A12 VAL 62 HG23 -0.82 0.01 -0.25 -0.04 0.95 -0.15 1wm4A12 ARG 63 H -0.06 0.25 0.19 -0.55 8.46 8.29 1wm4A12 ARG 63 HA -0.31 0.04 0.64 -0.75 4.34 3.96 1wm4A12 ARG 63 HB2 -1.32 0.19 0.13 -0.04 1.90 0.86 1wm4A12 ARG 63 HB3 -0.24 0.06 0.16 -0.04 1.80 1.74 1wm4A12 ARG 63 HG2 -0.22 -0.16 -0.02 -0.04 1.67 1.23 1wm4A12 ARG 63 HG3 -0.31 -0.06 -0.36 -0.04 1.67 0.90 1wm4A12 ARG 63 HD2 -0.05 0.20 0.05 -0.04 3.22 3.38 1wm4A12 ARG 63 HD3 -0.08 -0.15 -0.03 -0.04 3.22 2.92 1wm4A12 PHE 64 H -0.07 0.43 0.22 -0.55 8.34 8.36 1wm4A12 PHE 64 HA -0.06 0.14 0.88 -0.75 4.62 4.81 1wm4A12 PHE 64 HB2 -0.05 -0.02 -0.05 -0.04 3.15 2.99 1wm4A12 PHE 64 HB3 -0.05 -0.02 -0.01 -0.04 3.06 2.94 1wm4A12 PHE 64 HD2 -0.03 -0.09 -0.06 -0.04 7.28 7.06 1wm4A12 PHE 64 HE2 -0.08 -0.06 -0.10 -0.04 7.38 7.11 1wm4A12 PHE 64 HZ -0.36 -0.07 -0.14 -0.04 7.32 6.71 1wm4A12 THR 65 H 0.09 0.12 0.13 -0.55 8.28 8.07 1wm4A12 THR 65 HA -0.00 0.06 0.64 -0.75 4.39 4.33 1wm4A12 THR 65 HB 0.01 -0.01 0.14 -0.04 4.32 4.42 1wm4A12 THR 65 HG23 0.01 -0.03 -0.27 -0.04 1.22 0.89 1wm4A12 THR 66 H 0.02 0.12 0.08 -0.55 8.28 7.96 1wm4A12 THR 66 HA 0.03 0.18 0.80 -0.75 4.39 4.65 1wm4A12 THR 66 HB 0.05 0.05 -0.05 -0.04 4.32 4.33 1wm4A12 THR 66 HG23 0.04 -0.00 -0.06 -0.04 1.22 1.15 1wm4A12 GLY 67 H 0.01 0.18 -0.20 -0.55 8.43 7.87 1wm4A12 GLY 67 HA2 0.01 -0.01 0.31 -0.51 4.01 3.80 1wm4A12 GLY 67 HA3 0.01 0.22 0.65 -0.51 4.01 4.38 1wm4A12 ASP 68 H 0.00 0.10 0.04 -0.55 8.40 8.00 1wm4A12 ASP 68 HA 0.00 -0.01 0.31 -0.75 4.63 4.18 1wm4A12 ASP 68 HB2 -0.00 0.04 0.11 -0.04 2.71 2.81 1wm4A12 ASP 68 HB3 -0.00 -0.00 0.10 -0.04 2.70 2.76 1wm4A12 ALA 69 H 0.01 0.18 0.42 -0.55 8.40 8.46 1wm4A12 ALA 69 HA 0.00 0.16 0.84 -0.75 4.34 4.59 1wm4A12 ALA 69 HB3 0.01 0.07 -0.02 -0.04 1.41 1.43 1wm4A12 MET 70 H 0.00 0.21 0.09 -0.55 8.47 8.23 1wm4A12 MET 70 HA 0.01 0.06 0.41 -0.75 4.52 4.24 1wm4A12 MET 70 HB2 0.00 0.01 0.16 -0.04 2.15 2.28 1wm4A12 MET 70 HB3 0.01 0.05 0.23 -0.04 2.03 2.28 1wm4A12 MET 70 HG2 0.00 0.02 0.04 -0.04 2.63 2.65 1wm4A12 MET 70 HG3 0.00 -0.03 0.05 -0.04 2.56 2.54 1wm4A12 MET 70 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 1wm4A12 SER 71 H 0.01 0.89 -0.49 -0.55 8.46 8.33 1wm4A12 SER 71 HA 0.01 0.21 0.74 -0.75 4.49 4.70 1wm4A12 SER 71 HB2 0.02 -0.01 0.02 -0.04 3.95 3.93 1wm4A12 SER 71 HB3 0.02 0.03 -0.01 -0.04 3.93 3.92 1wm4A12 LYS 72 H 0.01 0.13 0.09 -0.55 8.42 8.10 1wm4A12 LYS 72 HA 0.02 -0.05 0.31 -0.75 4.32 3.85 1wm4A12 LYS 72 HB2 0.02 0.15 0.11 -0.04 1.87 2.11 1wm4A12 LYS 72 HB3 0.02 0.00 0.10 -0.04 1.79 1.87 1wm4A12 LYS 72 HG2 0.01 -0.06 -0.10 -0.04 1.46 1.27 1wm4A12 LYS 72 HG3 0.01 0.01 -0.68 -0.04 1.46 0.76 1wm4A12 LYS 72 HD2 0.01 0.04 -0.07 -0.04 1.69 1.63 1wm4A12 LYS 72 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 1wm4A12 LYS 72 HE2 0.01 -0.05 -0.05 -0.04 2.99 2.85 1wm4A12 LYS 72 HE3 0.01 0.09 -0.09 -0.04 2.99 2.95 1wm4A12 ARG 73 H 0.03 -0.14 -0.16 -0.55 8.46 7.64 1wm4A12 ARG 73 HA 0.08 0.26 0.91 -0.75 4.34 4.84 1wm4A12 ARG 73 HB2 0.04 -0.03 -0.06 -0.04 1.90 1.81 1wm4A12 ARG 73 HB3 0.05 -0.10 0.04 -0.04 1.80 1.76 1wm4A12 ARG 73 HG2 0.07 -0.06 -0.02 -0.04 1.67 1.62 1wm4A12 ARG 73 HG3 0.10 0.10 0.09 -0.04 1.67 1.92 1wm4A12 ARG 73 HD2 0.05 -0.04 0.02 -0.04 3.22 3.20 1wm4A12 ARG 73 HD3 0.05 0.11 0.02 -0.04 3.22 3.36 1wm4A12 SER 74 H 0.03 -0.16 0.10 -0.55 8.46 7.88 1wm4A12 SER 74 HA -0.03 -0.22 0.51 -0.75 4.49 4.00 1wm4A12 SER 74 HB2 -0.19 -0.02 -0.05 -0.04 3.95 3.65 1wm4A12 SER 74 HB3 -0.04 -0.13 -0.29 -0.04 3.93 3.44 1wm4A12 LYS 75 H -0.06 0.93 0.40 -0.55 8.42 9.13 1wm4A12 LYS 75 HA 0.17 0.24 0.83 -0.75 4.32 4.80 1wm4A12 LYS 75 HB2 0.08 -0.07 -0.05 -0.04 1.87 1.79 1wm4A12 LYS 75 HB3 0.13 -0.06 -0.05 -0.04 1.79 1.77 1wm4A12 LYS 75 HG2 0.18 -0.15 0.20 -0.04 1.46 1.65 1wm4A12 LYS 75 HG3 0.10 0.04 0.02 -0.04 1.46 1.58 1wm4A12 LYS 75 HD2 0.10 0.09 -0.00 -0.04 1.69 1.83 1wm4A12 LYS 75 HD3 0.10 -0.03 -0.07 -0.04 1.68 1.65 1wm4A12 LYS 75 HE2 0.21 -0.05 -0.21 -0.04 2.99 2.90 1wm4A12 LYS 75 HE3 0.25 -0.05 -0.18 -0.04 2.99 2.97 1wm4A12 PHE 76 H 0.35 0.17 0.19 -0.55 8.34 8.49 1wm4A12 PHE 76 HA 0.33 0.14 0.97 -0.75 4.62 5.30 1wm4A12 PHE 76 HB2 0.23 -0.07 0.12 -0.04 3.15 3.39 1wm4A12 PHE 76 HB3 0.46 0.11 0.09 -0.04 3.06 3.67 1wm4A12 PHE 76 HD2 0.09 -0.06 -0.12 -0.04 7.28 7.15 1wm4A12 PHE 76 HE2 -0.02 0.15 -0.07 -0.04 7.38 7.40 1wm4A12 PHE 76 HZ -0.01 0.09 0.05 -0.04 7.32 7.40 1wm4A12 ALA 77 H 0.54 0.31 0.15 -0.55 8.40 8.85 1wm4A12 ALA 77 HA 0.60 0.13 0.87 -0.75 4.34 5.18 1wm4A12 ALA 77 HB3 0.41 -0.00 -0.01 -0.04 1.41 1.77 1wm4A12 LEU 78 H 0.36 0.38 0.36 -0.55 8.37 8.93 1wm4A12 LEU 78 HA -0.57 0.26 1.06 -0.75 4.35 4.34 1wm4A12 LEU 78 HB2 -1.00 0.02 -0.04 -0.04 1.64 0.59 1wm4A12 LEU 78 HB3 -0.21 -0.05 0.08 -0.04 1.64 1.42 1wm4A12 LEU 78 HG -0.61 0.08 0.15 -0.04 1.64 1.22 1wm4A12 LEU 78 HD13 -0.65 -0.01 -0.08 -0.04 0.93 0.15 1wm4A12 LEU 78 HD23 -0.06 -0.05 -0.30 -0.04 0.89 0.44 1wm4A12 ILE 79 H -0.28 0.82 0.42 -0.55 8.25 8.66 1wm4A12 ILE 79 HA 0.10 0.17 1.05 -0.75 4.18 4.75 1wm4A12 ILE 79 HB -0.18 -0.07 0.02 -0.04 1.89 1.62 1wm4A12 ILE 79 HG12 -0.13 0.01 -0.09 -0.04 1.49 1.24 1wm4A12 ILE 79 HG13 -0.04 0.10 -0.50 -0.04 1.21 0.72 1wm4A12 ILE 79 HG23 -0.03 0.00 -0.24 -0.04 0.93 0.62 1wm4A12 ILE 79 HD13 -0.22 -0.00 -0.18 -0.04 0.88 0.44 1wm4A12 THR 80 H 0.11 0.47 0.27 -0.55 8.28 8.57 1wm4A12 THR 80 HA 0.06 0.08 0.94 -0.75 4.39 4.72 1wm4A12 THR 80 HB 0.07 -0.05 0.27 -0.04 4.32 4.56 1wm4A12 THR 80 HG23 0.04 -0.00 -0.15 -0.04 1.22 1.07 1wm4A12 TRP 81 H -0.03 0.76 0.37 -0.55 7.97 8.52 1wm4A12 TRP 81 HA -0.10 0.12 0.77 -0.75 4.62 4.66 1wm4A12 TRP 81 HB2 -0.16 0.02 -0.07 -0.04 3.23 2.97 1wm4A12 TRP 81 HB3 -0.19 -0.24 0.26 -0.04 3.23 3.02 1wm4A12 TRP 81 HD1 -0.09 -0.19 -0.40 -0.04 7.22 6.50 1wm4A12 TRP 81 HE1 -0.05 0.78 -0.15 -0.04 10.20 10.73 1wm4A12 TRP 81 HE3 -0.08 0.03 -0.21 -0.04 7.59 7.29 1wm4A12 TRP 81 HZ2 -0.05 -0.26 -0.64 -0.04 7.44 6.45 1wm4A12 TRP 81 HZ3 -0.07 0.04 -0.51 -0.04 7.13 6.54 1wm4A12 TRP 81 HH2 -0.06 -0.31 -0.27 -0.04 7.19 6.50 1wm4A12 ILE 82 H -0.63 0.34 0.02 -0.55 8.25 7.43 1wm4A12 ILE 82 HA -0.33 0.06 0.91 -0.75 4.18 4.08 1wm4A12 ILE 82 HB -0.32 0.04 0.24 -0.04 1.89 1.81 1wm4A12 ILE 82 HG12 -0.16 -0.11 -0.43 -0.04 1.49 0.75 1wm4A12 ILE 82 HG13 -0.12 0.03 -0.06 -0.04 1.21 1.02 1wm4A12 ILE 82 HG23 -0.19 -0.00 -0.05 -0.04 0.93 0.64 1wm4A12 ILE 82 HD13 -0.10 -0.01 -0.08 -0.04 0.88 0.65 1wm4A12 GLY 83 H -0.43 0.16 0.02 -0.55 8.43 7.63 1wm4A12 GLY 83 HA2 -0.56 -0.05 0.41 -0.51 4.01 3.30 1wm4A12 GLY 83 HA3 -0.18 0.03 0.15 -0.51 4.01 3.50 1wm4A12 GLU 84 H -0.15 0.18 0.24 -0.55 8.60 8.33 1wm4A12 GLU 84 HA -0.12 0.19 0.79 -0.75 4.29 4.40 1wm4A12 GLU 84 HB2 -0.08 -0.05 0.27 -0.04 2.09 2.19 1wm4A12 GLU 84 HB3 -0.08 -0.01 0.21 -0.04 1.99 2.07 1wm4A12 GLU 84 HG2 -0.20 0.13 -0.14 -0.04 2.34 2.09 1wm4A12 GLU 84 HG3 -0.18 -0.02 0.13 -0.04 2.34 2.24 1wm4A12 ASP 85 H -0.07 0.06 -0.38 -0.55 8.40 7.46 1wm4A12 ASP 85 HA -0.03 0.10 0.58 -0.75 4.63 4.53 1wm4A12 ASP 85 HB2 -0.01 0.08 -0.27 -0.04 2.71 2.46 1wm4A12 ASP 85 HB3 -0.00 -0.04 -0.02 -0.04 2.70 2.60 1wm4A12 VAL 86 H -0.04 -0.04 -0.09 -0.55 8.24 7.52 1wm4A12 VAL 86 HA -0.01 -0.00 0.33 -0.75 4.13 3.70 1wm4A12 VAL 86 HB -0.02 -0.03 0.01 -0.04 2.12 2.03 1wm4A12 VAL 86 HG13 -0.08 0.01 -0.14 -0.04 0.97 0.72 1wm4A12 VAL 86 HG23 -0.04 0.00 0.04 -0.04 0.95 0.92 1wm4A12 SER 87 H -0.02 -0.00 0.17 -0.55 8.46 8.06 1wm4A12 SER 87 HA -0.03 0.21 0.45 -0.75 4.49 4.37 1wm4A12 SER 87 HB2 -0.02 -0.25 0.21 -0.04 3.95 3.85 1wm4A12 SER 87 HB3 -0.02 0.12 0.19 -0.04 3.93 4.18 1wm4A12 GLY 88 H -0.03 0.15 0.18 -0.55 8.43 8.18 1wm4A12 GLY 88 HA2 -0.05 0.22 0.56 -0.51 4.01 4.23 1wm4A12 GLY 88 HA3 -0.04 0.08 0.32 -0.51 4.01 3.87 1wm4A12 LEU 89 H -0.03 0.05 -0.06 -0.55 8.37 7.77 1wm4A12 LEU 89 HA -0.03 0.11 0.37 -0.75 4.35 4.04 1wm4A12 LEU 89 HB2 -0.03 -0.03 0.15 -0.04 1.64 1.69 1wm4A12 LEU 89 HB3 -0.03 0.05 0.06 -0.04 1.64 1.67 1wm4A12 LEU 89 HG -0.02 0.04 0.03 -0.04 1.64 1.65 1wm4A12 LEU 89 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.91 1wm4A12 LEU 89 HD23 -0.00 0.02 0.02 -0.04 0.89 0.89 1wm4A12 GLN 90 H -0.08 0.13 -0.13 -0.55 8.47 7.84 1wm4A12 GLN 90 HA -0.22 0.01 0.34 -0.75 4.36 3.74 1wm4A12 GLN 90 HB2 -0.20 0.11 -0.07 -0.04 2.15 1.96 1wm4A12 GLN 90 HB3 -0.56 -0.00 0.08 -0.04 2.02 1.50 1wm4A12 GLN 90 HG2 -0.11 0.06 0.07 -0.04 2.40 2.38 1wm4A12 GLN 90 HG3 -0.08 -0.08 0.07 -0.04 2.39 2.26 1wm4A12 GLN 90 HE21 0.06 0.02 0.10 -0.04 6.97 7.11 1wm4A12 GLN 90 HE22 0.00 -0.06 0.08 -0.04 7.69 7.68 1wm4A12 ARG 91 H -0.10 0.14 -1.16 -0.55 8.46 6.79 1wm4A12 ARG 91 HA -0.11 -0.01 0.35 -0.75 4.34 3.82 1wm4A12 ARG 91 HB2 -0.07 -0.05 0.17 -0.04 1.90 1.91 1wm4A12 ARG 91 HB3 -0.05 0.04 0.13 -0.04 1.80 1.87 1wm4A12 ARG 91 HG2 -0.05 -0.02 -0.03 -0.04 1.67 1.53 1wm4A12 ARG 91 HG3 -0.07 -0.01 0.03 -0.04 1.67 1.58 1wm4A12 ARG 91 HD2 -0.05 0.02 -0.01 -0.04 3.22 3.14 1wm4A12 ARG 91 HD3 -0.04 -0.02 0.02 -0.04 3.22 3.14 1wm4A12 ALA 92 H -0.06 0.54 0.05 -0.55 8.40 8.38 1wm4A12 ALA 92 HA -0.03 0.07 0.53 -0.75 4.34 4.16 1wm4A12 ALA 92 HB3 -0.02 0.02 0.08 -0.04 1.41 1.44 1wm4A12 LYS 93 H -0.07 0.28 -0.15 -0.55 8.42 7.93 1wm4A12 LYS 93 HA 0.01 0.10 0.47 -0.75 4.32 4.15 1wm4A12 LYS 93 HB2 -0.13 -0.08 0.10 -0.04 1.87 1.73 1wm4A12 LYS 93 HB3 0.03 0.01 -0.02 -0.04 1.79 1.77 1wm4A12 LYS 93 HG2 0.01 0.08 -0.04 -0.04 1.46 1.47 1wm4A12 LYS 93 HG3 -0.02 -0.04 -0.05 -0.04 1.46 1.30 1wm4A12 LYS 93 HD2 -0.06 -0.01 -0.51 -0.04 1.69 1.06 1wm4A12 LYS 93 HD3 -0.03 0.02 -0.09 -0.04 1.68 1.54 1wm4A12 LYS 93 HE2 -0.00 0.03 -0.07 -0.04 2.99 2.90 1wm4A12 LYS 93 HE3 -0.01 -0.10 -0.09 -0.04 2.99 2.76 1wm4A12 THR 94 H -0.23 0.73 0.09 -0.55 8.28 8.32 1wm4A12 THR 94 HA 0.12 -0.09 0.31 -0.75 4.39 3.98 1wm4A12 THR 94 HB -0.12 0.07 0.11 -0.04 4.32 4.33 1wm4A12 THR 94 HG23 0.09 -0.03 -0.09 -0.04 1.22 1.15 1wm4A12 GLY 95 H -0.02 0.40 -0.32 -0.55 8.43 7.94 1wm4A12 GLY 95 HA2 0.05 -0.02 0.30 -0.51 4.01 3.82 1wm4A12 GLY 95 HA3 0.01 0.09 0.27 -0.51 4.01 3.87 1wm4A12 THR 96 H 0.03 0.35 -0.17 -0.55 8.28 7.94 1wm4A12 THR 96 HA 0.03 0.02 0.43 -0.75 4.39 4.12 1wm4A12 THR 96 HB 0.04 0.04 0.19 -0.04 4.32 4.55 1wm4A12 THR 96 HG23 0.03 -0.02 -0.05 -0.04 1.22 1.13 1wm4A12 ASP 97 H 0.11 0.91 0.03 -0.55 8.40 8.89 1wm4A12 ASP 97 HA 0.09 -0.04 0.34 -0.75 4.63 4.26 1wm4A12 ASP 97 HB2 0.23 -0.04 -0.01 -0.04 2.71 2.85 1wm4A12 ASP 97 HB3 0.38 0.08 0.00 -0.04 2.70 3.12 1wm4A12 LYS 98 H 0.23 1.12 -0.05 -0.55 8.42 9.16 1wm4A12 LYS 98 HA 0.05 -0.13 0.30 -0.75 4.32 3.79 1wm4A12 LYS 98 HB2 0.33 -0.12 0.02 -0.04 1.87 2.07 1wm4A12 LYS 98 HB3 0.26 0.18 0.03 -0.04 1.79 2.22 1wm4A12 LYS 98 HG2 0.08 0.29 -0.03 -0.04 1.46 1.76 1wm4A12 LYS 98 HG3 0.07 -0.10 -0.37 -0.04 1.46 1.02 1wm4A12 LYS 98 HD2 0.09 -0.04 -0.05 -0.04 1.69 1.65 1wm4A12 LYS 98 HD3 0.06 -0.01 -0.04 -0.04 1.68 1.65 1wm4A12 LYS 98 HE2 0.09 -0.02 -0.09 -0.04 2.99 2.93 1wm4A12 LYS 98 HE3 0.15 -0.05 -0.08 -0.04 2.99 2.97 1wm4A12 THR 99 H 0.06 0.43 -0.71 -0.55 8.28 7.51 1wm4A12 THR 99 HA 0.01 -0.02 0.32 -0.75 4.39 3.94 1wm4A12 THR 99 HB 0.02 0.04 0.08 -0.04 4.32 4.41 1wm4A12 THR 99 HG23 0.01 -0.03 -0.03 -0.04 1.22 1.13 1wm4A12 LEU 100 H 0.00 0.46 -0.13 -0.55 8.37 8.15 1wm4A12 LEU 100 HA -0.03 0.01 0.31 -0.75 4.35 3.89 1wm4A12 LEU 100 HB2 -0.06 0.06 0.14 -0.04 1.64 1.75 1wm4A12 LEU 100 HB3 -0.06 -0.13 -0.00 -0.04 1.64 1.41 1wm4A12 LEU 100 HG 0.01 0.14 0.09 -0.04 1.64 1.84 1wm4A12 LEU 100 HD13 0.01 -0.05 -0.21 -0.04 0.93 0.64 1wm4A12 LEU 100 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.81 1wm4A12 VAL 101 H -0.16 0.30 -0.15 -0.55 8.24 7.67 1wm4A12 VAL 101 HA -0.11 -0.06 0.33 -0.75 4.13 3.54 1wm4A12 VAL 101 HB -0.30 0.17 0.08 -0.04 2.12 2.03 1wm4A12 VAL 101 HG13 -0.15 -0.02 -0.07 -0.04 0.97 0.69 1wm4A12 VAL 101 HG23 -0.57 -0.02 0.00 -0.04 0.95 0.33 1wm4A12 LYS 102 H -0.09 0.57 -0.28 -0.55 8.42 8.06 1wm4A12 LYS 102 HA -0.08 -0.04 0.33 -0.75 4.32 3.77 1wm4A12 LYS 102 HB2 -0.02 0.05 0.07 -0.04 1.87 1.92 1wm4A12 LYS 102 HB3 -0.01 0.05 0.08 -0.04 1.79 1.87 1wm4A12 LYS 102 HG2 0.00 0.02 0.14 -0.04 1.46 1.58 1wm4A12 LYS 102 HG3 -0.00 -0.07 0.02 -0.04 1.46 1.36 1wm4A12 LYS 102 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 1wm4A12 LYS 102 HD3 0.02 0.02 0.03 -0.04 1.68 1.70 1wm4A12 LYS 102 HE2 0.03 -0.00 0.02 -0.04 2.99 3.00 1wm4A12 LYS 102 HE3 0.04 -0.01 0.01 -0.04 2.99 3.00 1wm4A12 GLU 103 H -0.05 0.27 -1.41 -0.55 8.60 6.87 1wm4A12 GLU 103 HA -0.00 0.08 0.82 -0.75 4.29 4.43 1wm4A12 GLU 103 HB2 -0.02 0.04 0.10 -0.04 2.09 2.17 1wm4A12 GLU 103 HB3 -0.02 -0.08 0.14 -0.04 1.99 1.98 1wm4A12 GLU 103 HG2 -0.00 -0.05 -0.01 -0.04 2.34 2.24 1wm4A12 GLU 103 HG3 -0.00 -0.01 0.02 -0.04 2.34 2.31 1wm4A12 VAL 104 H -0.03 0.31 0.08 -0.55 8.24 8.05 1wm4A12 VAL 104 HA 0.01 0.20 0.84 -0.75 4.13 4.42 1wm4A12 VAL 104 HB -0.02 -0.06 0.16 -0.04 2.12 2.17 1wm4A12 VAL 104 HG13 0.01 -0.03 0.07 -0.04 0.97 0.98 1wm4A12 VAL 104 HG23 -0.01 -0.01 -0.19 -0.04 0.95 0.70 1wm4A12 VAL 105 H -0.01 0.30 -0.30 -0.55 8.24 7.69 1wm4A12 VAL 105 HA 0.04 0.05 0.86 -0.75 4.13 4.33 1wm4A12 VAL 105 HB -0.24 0.11 0.02 -0.04 2.12 1.97 1wm4A12 VAL 105 HG13 -0.93 -0.02 -0.24 -0.04 0.97 -0.26 1wm4A12 VAL 105 HG23 -0.01 -0.01 -0.14 -0.04 0.95 0.75 1wm4A12 GLN 106 H 0.16 0.02 0.02 -0.55 8.47 8.12 1wm4A12 GLN 106 HA 0.45 0.30 0.90 -0.75 4.36 5.26 1wm4A12 GLN 106 HB2 0.12 -0.05 0.03 -0.04 2.15 2.20 1wm4A12 GLN 106 HB3 0.14 0.04 0.01 -0.04 2.02 2.16 1wm4A12 GLN 106 HG2 0.14 0.07 -0.06 -0.04 2.40 2.50 1wm4A12 GLN 106 HG3 0.12 -0.08 -0.49 -0.04 2.39 1.91 1wm4A12 GLN 106 HE21 0.05 -0.06 -0.13 -0.04 6.97 6.79 1wm4A12 GLN 106 HE22 0.04 0.00 -0.04 -0.04 7.69 7.64 1wm4A12 ASN 107 H 0.21 -0.07 0.07 -0.55 8.53 8.19 1wm4A12 ASN 107 HA 0.06 0.11 0.32 -0.75 4.76 4.49 1wm4A12 ASN 107 HB2 -0.04 -0.02 0.11 -0.04 2.88 2.89 1wm4A12 ASN 107 HB3 0.06 -0.04 0.07 -0.04 2.79 2.83 1wm4A12 ASN 107 HD21 -0.49 -0.07 0.02 -0.04 7.03 6.45 1wm4A12 ASN 107 HD22 -0.63 0.09 0.05 -0.04 7.74 7.20 1wm4A12 PHE 108 H 0.63 0.93 -0.90 -0.55 8.34 8.45 1wm4A12 PHE 108 HA 0.47 0.09 0.64 -0.75 4.62 5.07 1wm4A12 PHE 108 HB2 0.45 -0.06 -0.30 -0.04 3.15 3.20 1wm4A12 PHE 108 HB3 0.52 -0.08 -0.51 -0.04 3.06 2.94 1wm4A12 PHE 108 HD2 0.19 -0.05 -0.47 -0.04 7.28 6.91 1wm4A12 PHE 108 HE2 0.09 -0.03 -0.10 -0.04 7.38 7.30 1wm4A12 PHE 108 HZ 0.07 -0.01 -0.07 -0.04 7.32 7.27 1wm4A12 ALA 109 H 0.28 1.18 0.46 -0.55 8.40 9.78 1wm4A12 ALA 109 HA -0.15 0.09 0.65 -0.75 4.34 4.17 1wm4A12 ALA 109 HB3 0.08 -0.04 0.17 -0.04 1.41 1.58 1wm4A12 LYS 110 H 0.06 0.24 0.26 -0.55 8.42 8.44 1wm4A12 LYS 110 HA -0.24 0.13 0.54 -0.75 4.32 4.00 1wm4A12 LYS 110 HB2 -0.08 0.16 -0.12 -0.04 1.87 1.79 1wm4A12 LYS 110 HB3 0.03 -0.07 -0.07 -0.04 1.79 1.64 1wm4A12 LYS 110 HG2 -0.18 0.17 -0.02 -0.04 1.46 1.38 1wm4A12 LYS 110 HG3 -0.02 -0.15 0.22 -0.04 1.46 1.47 1wm4A12 LYS 110 HD2 -0.13 -0.03 0.07 -0.04 1.69 1.55 1wm4A12 LYS 110 HD3 -0.08 0.05 0.07 -0.04 1.68 1.68 1wm4A12 LYS 110 HE2 -0.08 0.04 0.04 -0.04 2.99 2.95 1wm4A12 LYS 110 HE3 -0.19 -0.05 -0.06 -0.04 2.99 2.65 1wm4A12 GLU 111 H 0.25 0.18 0.17 -0.55 8.60 8.66 1wm4A12 GLU 111 HA 0.33 -0.02 1.00 -0.75 4.29 4.85 1wm4A12 GLU 111 HB2 0.09 0.01 0.01 -0.04 2.09 2.15 1wm4A12 GLU 111 HB3 0.16 0.01 -0.01 -0.04 1.99 2.11 1wm4A12 GLU 111 HG2 0.21 0.05 0.01 -0.04 2.34 2.58 1wm4A12 GLU 111 HG3 0.12 -0.04 0.12 -0.04 2.34 2.51 1wm4A12 PHE 112 H 0.26 0.59 0.35 -0.55 8.34 8.98 1wm4A12 PHE 112 HA 0.07 0.19 0.95 -0.75 4.62 5.07 1wm4A12 PHE 112 HB2 0.02 0.12 0.21 -0.04 3.15 3.46 1wm4A12 PHE 112 HB3 0.06 -0.05 -0.07 -0.04 3.06 2.96 1wm4A12 PHE 112 HD2 0.15 0.00 -0.19 -0.04 7.28 7.20 1wm4A12 PHE 112 HE2 -0.03 0.01 -0.10 -0.04 7.38 7.22 1wm4A12 PHE 112 HZ -0.12 0.00 -0.09 -0.04 7.32 7.08 1wm4A12 VAL 113 H 0.10 0.23 0.09 -0.55 8.24 8.11 1wm4A12 VAL 113 HA 0.08 0.13 0.95 -0.75 4.13 4.55 1wm4A12 VAL 113 HB 0.04 -0.01 0.20 -0.04 2.12 2.32 1wm4A12 VAL 113 HG13 0.02 0.02 -0.04 -0.04 0.97 0.93 1wm4A12 VAL 113 HG23 0.02 0.02 -0.13 -0.04 0.95 0.82 1wm4A12 ILE 114 H 0.09 0.31 0.18 -0.55 8.25 8.28 1wm4A12 ILE 114 HA 0.03 0.13 0.86 -0.75 4.18 4.44 1wm4A12 ILE 114 HB 0.25 0.13 0.00 -0.04 1.89 2.23 1wm4A12 ILE 114 HG12 0.16 -0.06 -0.16 -0.04 1.49 1.39 1wm4A12 ILE 114 HG13 0.10 0.01 -0.16 -0.04 1.21 1.12 1wm4A12 ILE 114 HG23 0.13 -0.13 -0.07 -0.04 0.93 0.82 1wm4A12 ILE 114 HD13 0.20 -0.01 -0.34 -0.04 0.88 0.69 1wm4A12 SER 115 H -0.08 0.03 0.22 -0.55 8.46 8.08 1wm4A12 SER 115 HA -0.42 0.22 0.79 -0.75 4.49 4.33 1wm4A12 SER 115 HB2 -0.18 0.07 0.13 -0.04 3.95 3.93 1wm4A12 SER 115 HB3 -0.11 0.02 -0.19 -0.04 3.93 3.61 1wm4A12 ASP 116 H -0.05 0.05 0.18 -0.55 8.40 8.04 1wm4A12 ASP 116 HA 0.01 0.18 0.58 -0.75 4.63 4.65 1wm4A12 ASP 116 HB2 -0.06 0.08 -0.28 -0.04 2.71 2.40 1wm4A12 ASP 116 HB3 -0.00 -0.21 -0.01 -0.04 2.70 2.43 1wm4A12 ARG 117 H 0.29 0.22 0.15 -0.55 8.46 8.57 1wm4A12 ARG 117 HA 0.11 0.18 0.41 -0.75 4.34 4.29 1wm4A12 ARG 117 HB2 0.05 -0.04 0.09 -0.04 1.90 1.96 1wm4A12 ARG 117 HB3 -0.06 0.06 0.04 -0.04 1.80 1.81 1wm4A12 ARG 117 HG2 -0.18 0.15 0.02 -0.04 1.67 1.63 1wm4A12 ARG 117 HG3 0.22 -0.11 0.09 -0.04 1.67 1.84 1wm4A12 ARG 117 HD2 -0.24 0.20 0.01 -0.04 3.22 3.14 1wm4A12 ARG 117 HD3 -0.11 -0.07 -0.01 -0.04 3.22 2.99 1wm4A12 LYS 118 H 0.04 0.07 -0.26 -0.55 8.42 7.70 1wm4A12 LYS 118 HA -0.01 0.11 0.41 -0.75 4.32 4.08 1wm4A12 LYS 118 HB2 -0.02 0.00 -0.00 -0.04 1.87 1.80 1wm4A12 LYS 118 HB3 -0.00 0.05 0.04 -0.04 1.79 1.83 1wm4A12 LYS 118 HG2 0.01 0.00 -0.02 -0.04 1.46 1.41 1wm4A12 LYS 118 HG3 0.01 -0.02 0.04 -0.04 1.46 1.44 1wm4A12 LYS 118 HD2 0.01 0.03 -0.00 -0.04 1.69 1.69 1wm4A12 LYS 118 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1wm4A12 LYS 118 HE2 0.01 0.02 0.01 -0.04 2.99 2.98 1wm4A12 LYS 118 HE3 0.01 0.03 -0.00 -0.04 2.99 2.99 1wm4A12 GLU 119 H -0.09 0.21 -0.51 -0.55 8.60 7.66 1wm4A12 GLU 119 HA -1.06 0.14 0.57 -0.75 4.29 3.19 1wm4A12 GLU 119 HB2 -0.19 -0.01 0.15 -0.04 2.09 2.00 1wm4A12 GLU 119 HB3 -0.62 0.06 0.13 -0.04 1.99 1.52 1wm4A12 GLU 119 HG2 -0.40 0.08 0.02 -0.04 2.34 2.00 1wm4A12 GLU 119 HG3 -0.17 -0.08 -0.07 -0.04 2.34 1.97 1wm4A12 LEU 120 H -0.09 0.31 -0.66 -0.55 8.37 7.39 1wm4A12 LEU 120 HA -0.04 0.18 0.70 -0.75 4.35 4.44 1wm4A12 LEU 120 HB2 0.07 0.02 0.07 -0.04 1.64 1.76 1wm4A12 LEU 120 HB3 0.31 -0.03 0.10 -0.04 1.64 1.98 1wm4A12 LEU 120 HG 0.06 -0.01 -0.21 -0.04 1.64 1.43 1wm4A12 LEU 120 HD13 0.04 0.00 -0.15 -0.04 0.93 0.77 1wm4A12 LEU 120 HD23 -0.20 -0.01 -0.08 -0.04 0.89 0.55 1wm4A12 GLU 121 H -0.01 0.19 -0.51 -0.55 8.60 7.72 1wm4A12 GLU 121 HA 0.13 0.14 0.58 -0.75 4.29 4.38 1wm4A12 GLU 121 HB2 0.16 -0.03 0.04 -0.04 2.09 2.22 1wm4A12 GLU 121 HB3 0.10 -0.07 0.06 -0.04 1.99 2.05 1wm4A12 GLU 121 HG2 0.04 -0.00 0.01 -0.04 2.34 2.34 1wm4A12 GLU 121 HG3 0.01 0.03 -0.02 -0.04 2.34 2.32 1wm4A12 GLU 122 H 0.20 0.21 0.16 -0.55 8.60 8.62 1wm4A12 GLU 122 HA 0.13 0.13 0.36 -0.75 4.29 4.15 1wm4A12 GLU 122 HB2 0.06 0.05 -0.01 -0.04 2.09 2.15 1wm4A12 GLU 122 HB3 0.13 0.08 0.11 -0.04 1.99 2.27 1wm4A12 GLU 122 HG2 0.20 0.08 0.15 -0.04 2.34 2.73 1wm4A12 GLU 122 HG3 0.11 -0.26 0.19 -0.04 2.34 2.33 1wm4A12 ASP 123 H 0.09 0.13 -0.09 -0.55 8.40 7.99 1wm4A12 ASP 123 HA 0.04 0.05 0.35 -0.75 4.63 4.31 1wm4A12 ASP 123 HB2 0.08 -0.04 0.05 -0.04 2.71 2.76 1wm4A12 ASP 123 HB3 0.06 0.09 -0.02 -0.04 2.70 2.78 1wm4A12 PHE 124 H 0.21 0.12 -0.97 -0.55 8.34 7.15 1wm4A12 PHE 124 HA 0.03 0.13 0.60 -0.75 4.62 4.62 1wm4A12 PHE 124 HB2 0.04 -0.02 0.03 -0.04 3.15 3.15 1wm4A12 PHE 124 HB3 0.03 0.09 0.04 -0.04 3.06 3.17 1wm4A12 PHE 124 HD2 0.03 -0.02 -0.21 -0.04 7.28 7.04 1wm4A12 PHE 124 HE2 0.20 -0.04 -0.03 -0.04 7.38 7.47 1wm4A12 PHE 124 HZ 0.10 0.00 0.02 -0.04 7.32 7.40 1wm4A12 ILE 125 H 0.21 0.65 0.08 -0.55 8.25 8.64 1wm4A12 ILE 125 HA -0.00 0.10 0.47 -0.75 4.18 3.99 1wm4A12 ILE 125 HB -0.36 -0.03 -0.04 -0.04 1.89 1.42 1wm4A12 ILE 125 HG12 0.16 0.10 -0.12 -0.04 1.49 1.59 1wm4A12 ILE 125 HG13 -0.17 -0.02 -0.21 -0.04 1.21 0.77 1wm4A12 ILE 125 HG23 -1.47 -0.00 -0.06 -0.04 0.93 -0.64 1wm4A12 ILE 125 HD13 -0.27 0.08 -0.02 -0.04 0.88 0.63 1wm4A12 ARG 126 H -0.02 0.81 -0.10 -0.55 8.46 8.60 1wm4A12 ARG 126 HA -0.06 0.07 0.49 -0.75 4.34 4.09 1wm4A12 ARG 126 HB2 -0.00 0.01 0.00 -0.04 1.90 1.86 1wm4A12 ARG 126 HB3 -0.00 -0.05 0.04 -0.04 1.80 1.74 1wm4A12 ARG 126 HG2 -0.01 -0.00 -0.11 -0.04 1.67 1.51 1wm4A12 ARG 126 HG3 0.00 0.01 0.02 -0.04 1.67 1.66 1wm4A12 ARG 126 HD2 0.00 0.03 -0.08 -0.04 3.22 3.13 1wm4A12 ARG 126 HD3 0.00 -0.04 -0.03 -0.04 3.22 3.12 1wm4A12 SER 127 H -0.04 0.33 -0.20 -0.55 8.46 8.00 1wm4A12 SER 127 HA -0.04 0.01 0.33 -0.75 4.49 4.05 1wm4A12 SER 127 HB2 -0.04 0.08 0.18 -0.04 3.95 4.13 1wm4A12 SER 127 HB3 -0.12 0.08 0.01 -0.04 3.93 3.86 1wm4A12 GLU 128 H -0.07 0.06 -1.14 -0.55 8.60 6.90 1wm4A12 GLU 128 HA -0.11 0.09 0.58 -0.75 4.29 4.10 1wm4A12 GLU 128 HB2 0.22 0.05 0.13 -0.04 2.09 2.44 1wm4A12 GLU 128 HB3 0.06 -0.04 -0.02 -0.04 1.99 1.95 1wm4A12 GLU 128 HG2 -0.42 -0.05 -0.06 -0.04 2.34 1.76 1wm4A12 GLU 128 HG3 -0.62 0.04 -0.01 -0.04 2.34 1.71 1wm4A12 LEU 129 H 0.04 0.38 -0.09 -0.55 8.37 8.16 1wm4A12 LEU 129 HA 0.06 0.08 0.45 -0.75 4.35 4.19 1wm4A12 LEU 129 HB2 0.01 0.03 0.13 -0.04 1.64 1.78 1wm4A12 LEU 129 HB3 0.05 -0.03 -0.03 -0.04 1.64 1.59 1wm4A12 LEU 129 HG 0.09 0.22 0.10 -0.04 1.64 2.01 1wm4A12 LEU 129 HD13 -0.12 -0.04 -0.09 -0.04 0.93 0.64 1wm4A12 LEU 129 HD23 0.23 -0.01 -0.09 -0.04 0.89 0.98 1wm4A12 LYS 130 H -0.01 0.41 -0.16 -0.55 8.42 8.11 1wm4A12 LYS 130 HA -0.00 0.00 0.24 -0.75 4.32 3.80 1wm4A12 LYS 130 HB2 -0.02 0.03 0.00 -0.04 1.87 1.84 1wm4A12 LYS 130 HB3 -0.02 -0.00 -0.04 -0.04 1.79 1.69 1wm4A12 LYS 130 HG2 -0.01 -0.06 -0.04 -0.04 1.46 1.31 1wm4A12 LYS 130 HG3 -0.00 0.00 -0.02 -0.04 1.46 1.40 1wm4A12 LYS 130 HD2 -0.01 0.25 0.06 -0.04 1.69 1.96 1wm4A12 LYS 130 HD3 -0.00 -0.11 -0.05 -0.04 1.68 1.48 1wm4A12 LYS 130 HE2 0.01 -0.02 -0.06 -0.04 2.99 2.88 1wm4A12 LYS 130 HE3 0.01 -0.04 -0.12 -0.04 2.99 2.79 1wm4A12 LYS 131 H -0.03 0.10 -1.13 -0.55 8.42 6.80 1wm4A12 LYS 131 HA -0.03 0.01 0.47 -0.75 4.32 4.02 1wm4A12 LYS 131 HB2 -0.06 0.18 0.15 -0.04 1.87 2.10 1wm4A12 LYS 131 HB3 -0.05 -0.04 0.08 -0.04 1.79 1.73 1wm4A12 LYS 131 HG2 -0.04 -0.05 0.03 -0.04 1.46 1.36 1wm4A12 LYS 131 HG3 -0.05 0.00 0.02 -0.04 1.46 1.39 1wm4A12 LYS 131 HD2 -0.06 -0.05 0.02 -0.04 1.69 1.56 1wm4A12 LYS 131 HD3 -0.08 0.03 0.07 -0.04 1.68 1.66 1wm4A12 LYS 131 HE2 -0.05 0.02 -0.01 -0.04 2.99 2.91 1wm4A12 LYS 131 HE3 -0.04 -0.04 0.00 -0.04 2.99 2.87 1wm4A12 ALA 132 H -0.04 0.25 0.02 -0.55 8.40 8.08 1wm4A12 ALA 132 HA -0.03 -0.01 0.38 -0.75 4.34 3.94 1wm4A12 ALA 132 HB3 -0.04 -0.01 0.17 -0.04 1.41 1.49 1wm4A12 GLY 133 H -0.02 0.51 0.48 -0.55 8.43 8.86 1wm4A12 GLY 133 HA2 -0.01 0.04 0.66 -0.51 4.01 4.19 1wm4A12 GLY 133 HA3 -0.02 -0.02 0.30 -0.51 4.01 3.76 1wm4A12 GLY 134 H -0.00 0.08 0.15 -0.55 8.43 8.12 1wm4A12 GLY 134 HA2 0.01 -0.02 0.36 -0.51 4.01 3.85 1wm4A12 GLY 134 HA3 0.00 0.01 0.38 -0.51 4.01 3.89 1wm4A12 ALA 135 H 0.05 -0.07 0.19 -0.55 8.40 8.03 1wm4A12 ALA 135 HA 0.03 0.16 0.49 -0.75 4.34 4.27 1wm4A12 ALA 135 HB3 0.01 0.06 -0.10 -0.04 1.41 1.34 1wm4A12 ASN 136 H 0.05 0.10 0.19 -0.55 8.53 8.32 1wm4A12 ASN 136 HA 0.03 0.10 0.51 -0.75 4.76 4.64 1wm4A12 ASN 136 HB2 0.03 0.29 0.19 -0.04 2.88 3.35 1wm4A12 ASN 136 HB3 0.03 -0.03 0.15 -0.04 2.79 2.90 1wm4A12 ASN 136 HD21 0.04 -0.07 -0.03 -0.04 7.03 6.93 1wm4A12 ASN 136 HD22 0.07 0.00 -0.11 -0.04 7.74 7.66 1wm4A12 TYR 137 H 0.14 -0.11 -0.90 -0.55 8.29 6.88 1wm4A12 TYR 137 HA -0.00 0.20 0.60 -0.75 4.56 4.60 1wm4A12 TYR 137 HB2 -0.00 -0.10 -0.02 -0.04 3.06 2.90 1wm4A12 TYR 137 HB3 -0.00 0.05 -0.06 -0.04 2.98 2.92 1wm4A12 TYR 137 HD2 -0.00 -0.00 -0.10 -0.04 7.15 7.01 1wm4A12 TYR 137 HE2 -0.00 -0.01 -0.02 -0.04 6.85 6.77 1wm4A12 ASP 138 H 0.08 0.14 -0.06 -0.55 8.40 8.01 1wm4A12 ASP 138 HA -0.03 0.08 0.48 -0.75 4.63 4.41 1wm4A12 ASP 138 HB2 0.05 -0.02 0.13 -0.04 2.71 2.82 1wm4A12 ASP 138 HB3 0.01 0.02 0.01 -0.04 2.70 2.70 1wm4A12 ALA 139 H -0.01 0.04 -0.37 -0.55 8.40 7.51 1wm4A12 ALA 139 HA -0.03 0.14 0.66 -0.75 4.34 4.35 1wm4A12 ALA 139 HB3 -0.01 -0.01 0.14 -0.04 1.41 1.50 1wm4A12 GLN 140 H -0.02 0.03 0.12 -0.55 8.47 8.05 1wm4A12 GLN 140 HA -0.05 0.11 0.52 -0.75 4.36 4.19 1wm4A12 GLN 140 HB2 -0.01 0.02 0.09 -0.04 2.15 2.21 1wm4A12 GLN 140 HB3 -0.02 -0.04 0.05 -0.04 2.02 1.98 1wm4A12 GLN 140 HG2 -0.02 -0.05 0.01 -0.04 2.40 2.31 1wm4A12 GLN 140 HG3 -0.01 0.00 0.03 -0.04 2.39 2.37 1wm4A12 GLN 140 HE21 -0.02 -0.00 -0.05 -0.04 6.97 6.86 1wm4A12 GLN 140 HE22 -0.02 -0.00 -0.02 -0.04 7.69 7.61 1wm4A12 SER 141 H -0.04 0.08 0.08 -0.55 8.46 8.04 1wm4A12 SER 141 HA -0.03 0.25 0.62 -0.75 4.49 4.57 1wm4A12 SER 141 HB2 -0.01 -0.01 0.16 -0.04 3.95 4.05 1wm4A12 SER 141 HB3 -0.07 0.02 0.13 -0.04 3.93 3.98 1wm4A12 GLU 142 H 0.00 0.58 -0.62 -0.55 8.60 8.02 1wm4A12 GLU 142 HA 0.02 0.17 0.43 -0.75 4.29 4.15 1wm4A12 GLU 142 HB2 0.00 0.08 -0.24 -0.04 2.09 1.90 1wm4A12 GLU 142 HB3 0.00 -0.04 -0.10 -0.04 1.99 1.81 1wm4A12 GLU 142 HG2 0.01 -0.01 0.02 -0.04 2.34 2.31 1wm4A12 GLU 142 HG3 0.01 0.02 0.05 -0.04 2.34 2.39