============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. HIS 3 0.900 -11.718 53.204 40.276 -99.200 -91.000 PHE 18 1.000 -5.821 47.193 49.558 -99.200 -91.000 TYR 19 0.840 -9.614 47.784 42.955 -99.200 -91.000 TRP 25 1.040 -13.438 56.869 44.529 -99.200 -91.000 TRP6 25 1.020 -13.512 54.517 44.349 -99.200 -91.000 PHE 39 1.000 -12.055 56.110 49.000 -99.200 -91.000 PHE 45 1.000 -24.999 59.453 37.386 -99.200 -91.000 PHE 48 1.000 -31.307 61.904 47.945 -99.200 -91.000 PHE 63 1.000 -20.492 63.443 53.053 -99.200 -91.000 TRP 69 1.040 -26.523 64.378 37.702 -99.200 -91.000 TRP6 69 1.020 -26.951 65.751 35.829 -99.200 -91.000 TRP 83 1.040 -21.336 62.483 33.761 -99.200 -91.000 TRP6 83 1.020 -19.659 61.886 35.307 -99.200 -91.000 PHE 94 1.000 -14.381 49.150 41.873 -99.200 -91.000 HIS 103 0.900 -29.963 45.129 39.897 -99.200 -91.000 PHE 105 1.000 -26.279 36.819 33.203 -99.200 -91.000 TYR 114 0.840 -21.596 53.086 26.377 -99.200 -91.000 HIS 131 0.900 -11.140 42.751 26.025 -99.200 -91.000 TYR 136 0.840 -8.034 43.702 22.647 -99.200 -91.000 TYR 139 0.840 1.657 36.351 37.755 -99.200 -91.000 TYR 143 0.840 -7.888 39.567 39.571 -99.200 -91.000 TYR 145 0.840 -8.302 29.716 39.001 -99.200 -91.000 TYR 148 0.840 -9.141 34.864 26.873 -99.200 -91.000 PHE 158 1.000 -9.184 33.206 21.896 -99.200 -91.000 PHE 163 1.000 -3.267 33.530 27.904 -99.200 -91.000 TYR 165 0.840 -4.930 24.127 30.066 -99.200 -91.000 HIS 170 0.900 -15.053 29.684 13.096 -99.200 -91.000 PHE 189 1.000 -7.600 39.186 25.021 -99.200 -91.000 PHE 191 1.000 -11.425 39.273 19.673 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k94A1 ILE 2 HA -0.13 -0.14 0.24 -0.75 4.18 3.40 3k94A1 ILE 2 HB -0.31 -0.03 -0.14 -0.04 1.89 1.37 3k94A1 ILE 2 HG12 -0.10 -0.02 -0.03 -0.04 1.49 1.30 3k94A1 ILE 2 HG13 -0.09 -0.02 -0.10 -0.04 1.21 0.96 3k94A1 ILE 2 HG23 -0.35 -0.00 -0.27 -0.04 0.93 0.28 3k94A1 ILE 2 HD13 -0.05 -0.01 -0.00 -0.04 0.88 0.78 3k94A1 ILE 3 H -0.11 0.18 0.14 -0.55 8.25 7.91 3k94A1 ILE 3 HA -0.14 0.21 1.02 -0.75 4.18 4.52 3k94A1 ILE 3 HB -0.05 -0.02 0.13 -0.04 1.89 1.91 3k94A1 ILE 3 HG12 -0.05 0.11 -0.12 -0.04 1.49 1.38 3k94A1 ILE 3 HG13 -0.12 -0.03 -0.15 -0.04 1.21 0.87 3k94A1 ILE 3 HG23 0.13 -0.02 -0.16 -0.04 0.93 0.84 3k94A1 ILE 3 HD13 -0.26 0.01 -0.02 -0.04 0.88 0.57 3k94A1 HIS 4 H -0.16 0.29 0.18 -0.55 8.41 8.17 3k94A1 HIS 4 HA 0.00 0.23 1.07 -0.75 4.63 5.17 3k94A1 HIS 4 HB2 -1.34 0.03 0.11 -0.04 3.26 2.03 3k94A1 HIS 4 HB3 -0.36 -0.04 -0.04 -0.04 3.20 2.71 3k94A1 HIS 4 HD2 -0.08 0.14 -0.22 -0.04 6.97 6.76 3k94A1 HIS 4 HE1 0.12 0.13 0.02 -0.04 7.75 7.98 3k94A1 ILE 5 H 0.19 0.80 0.37 -0.55 8.25 9.06 3k94A1 ILE 5 HA 0.25 0.25 0.96 -0.75 4.18 4.89 3k94A1 ILE 5 HB 0.07 -0.00 0.11 -0.04 1.89 2.02 3k94A1 ILE 5 HG12 0.16 0.03 -0.21 -0.04 1.49 1.43 3k94A1 ILE 5 HG13 0.11 0.01 -0.33 -0.04 1.21 0.96 3k94A1 ILE 5 HG23 0.07 -0.03 -0.29 -0.04 0.93 0.64 3k94A1 ILE 5 HD13 0.02 -0.02 -0.26 -0.04 0.88 0.58 3k94A1 VAL 6 H 0.25 0.81 0.34 -0.55 8.24 9.09 3k94A1 VAL 6 HA 0.26 0.12 0.99 -0.75 4.13 4.74 3k94A1 VAL 6 HB 0.15 0.00 0.13 -0.04 2.12 2.37 3k94A1 VAL 6 HG13 0.07 -0.01 -0.07 -0.04 0.97 0.92 3k94A1 VAL 6 HG23 0.32 0.00 -0.18 -0.04 0.95 1.05 3k94A1 GLY 7 H 0.09 0.70 0.17 -0.55 8.43 8.85 3k94A1 GLY 7 HA2 0.03 0.08 0.73 -0.51 4.01 4.33 3k94A1 GLY 7 HA3 0.01 0.02 0.34 -0.51 4.01 3.87 3k94A1 GLY 8 H -0.04 0.05 0.17 -0.55 8.43 8.07 3k94A1 GLY 8 HA2 0.01 0.22 0.59 -0.51 4.01 4.32 3k94A1 GLY 8 HA3 -0.00 -0.16 0.43 -0.51 4.01 3.76 3k94A1 GLY 9 H 0.02 0.46 -0.10 -0.55 8.43 8.26 3k94A1 GLY 9 HA2 0.06 -0.02 0.45 -0.51 4.01 3.99 3k94A1 GLY 9 HA3 0.04 0.15 0.16 -0.51 4.01 3.85 3k94A1 PRO 10 HA 0.02 -0.00 0.40 -0.51 4.44 4.35 3k94A1 PRO 10 HB2 0.02 -0.03 0.09 -0.04 2.28 2.32 3k94A1 PRO 10 HB3 0.02 0.01 0.10 -0.04 2.02 2.11 3k94A1 PRO 10 HG2 0.02 -0.12 0.05 -0.04 2.03 1.94 3k94A1 PRO 10 HG3 0.03 0.02 0.10 -0.04 2.03 2.13 3k94A1 PRO 10 HD2 0.03 0.42 0.05 -0.04 3.68 4.14 3k94A1 PRO 10 HD3 0.05 0.09 0.04 -0.04 3.65 3.79 3k94A1 ARG 11 H 0.01 0.12 0.21 -0.55 8.46 8.25 3k94A1 ARG 11 HA 0.01 0.17 0.40 -0.75 4.34 4.16 3k94A1 ARG 11 HB2 -0.00 0.09 0.16 -0.04 1.90 2.10 3k94A1 ARG 11 HB3 0.00 -0.09 0.15 -0.04 1.80 1.83 3k94A1 ARG 11 HG2 -0.01 -0.01 0.01 -0.04 1.67 1.62 3k94A1 ARG 11 HG3 -0.01 -0.00 -0.19 -0.04 1.67 1.44 3k94A1 ARG 11 HD2 -0.01 -0.02 0.15 -0.04 3.22 3.30 3k94A1 ARG 11 HD3 -0.02 0.06 0.07 -0.04 3.22 3.29 3k94A1 GLU 12 H 0.01 0.00 -0.25 -0.55 8.60 7.82 3k94A1 GLU 12 HA 0.01 0.15 0.33 -0.75 4.29 4.02 3k94A1 GLU 12 HB2 0.01 0.05 0.09 -0.04 2.09 2.19 3k94A1 GLU 12 HB3 0.01 -0.03 0.07 -0.04 1.99 2.00 3k94A1 GLU 12 HG2 0.01 0.06 -0.19 -0.04 2.34 2.18 3k94A1 GLU 12 HG3 0.01 0.01 -0.05 -0.04 2.34 2.27 3k94A1 LEU 13 H 0.02 0.39 -0.42 -0.55 8.37 7.81 3k94A1 LEU 13 HA 0.02 0.10 0.50 -0.75 4.35 4.22 3k94A1 LEU 13 HB2 0.02 0.18 -0.02 -0.04 1.64 1.78 3k94A1 LEU 13 HB3 0.02 -0.12 0.06 -0.04 1.64 1.56 3k94A1 LEU 13 HG 0.01 -0.06 -0.05 -0.04 1.64 1.50 3k94A1 LEU 13 HD13 0.01 0.02 -0.14 -0.04 0.93 0.78 3k94A1 LEU 13 HD23 0.01 0.01 -0.12 -0.04 0.89 0.74 3k94A1 LEU 14 H 0.03 0.34 -0.28 -0.55 8.37 7.90 3k94A1 LEU 14 HA 0.08 -0.01 0.57 -0.75 4.35 4.24 3k94A1 LEU 14 HB2 0.02 0.15 0.16 -0.04 1.64 1.93 3k94A1 LEU 14 HB3 0.01 0.20 0.04 -0.04 1.64 1.85 3k94A1 LEU 14 HG 0.11 -0.09 0.07 -0.04 1.64 1.68 3k94A1 LEU 14 HD13 0.05 -0.04 -0.05 -0.04 0.93 0.84 3k94A1 LEU 14 HD23 0.00 0.02 0.00 -0.04 0.89 0.87 3k94A1 PRO 15 HA 0.06 0.11 0.63 -0.51 4.44 4.73 3k94A1 PRO 15 HB2 0.28 0.06 -0.11 -0.04 2.28 2.47 3k94A1 PRO 15 HB3 0.15 0.07 -0.07 -0.04 2.02 2.13 3k94A1 PRO 15 HG2 -0.09 0.02 -0.24 -0.04 2.03 1.68 3k94A1 PRO 15 HG3 0.02 0.10 -0.19 -0.04 2.03 1.92 3k94A1 PRO 15 HD2 0.17 0.03 0.17 -0.04 3.68 4.01 3k94A1 PRO 15 HD3 0.11 -0.00 -0.00 -0.04 3.65 3.72 3k94A1 ASP 16 H 0.04 0.14 0.06 -0.55 8.40 8.09 3k94A1 ASP 16 HA 0.10 0.09 0.55 -0.75 4.63 4.62 3k94A1 ASP 16 HB2 0.05 0.06 0.12 -0.04 2.71 2.89 3k94A1 ASP 16 HB3 0.05 0.00 0.16 -0.04 2.70 2.88 3k94A1 LEU 17 H 0.07 0.22 0.14 -0.55 8.37 8.27 3k94A1 LEU 17 HA 0.23 0.11 0.12 -0.75 4.35 4.05 3k94A1 LEU 17 HB2 -0.04 0.01 0.03 -0.04 1.64 1.59 3k94A1 LEU 17 HB3 -0.08 0.05 -0.05 -0.04 1.64 1.52 3k94A1 LEU 17 HG -0.11 0.08 0.03 -0.04 1.64 1.60 3k94A1 LEU 17 HD13 -0.27 0.01 -0.09 -0.04 0.93 0.54 3k94A1 LEU 17 HD23 -0.51 -0.01 -0.13 -0.04 0.89 0.20 3k94A1 ARG 18 H 0.23 0.06 -0.25 -0.55 8.46 7.95 3k94A1 ARG 18 HA 0.42 0.12 0.42 -0.75 4.34 4.54 3k94A1 ARG 18 HB2 0.08 -0.05 -0.02 -0.04 1.90 1.87 3k94A1 ARG 18 HB3 -0.06 0.03 -0.02 -0.04 1.80 1.72 3k94A1 ARG 18 HG2 0.08 0.09 0.03 -0.04 1.67 1.83 3k94A1 ARG 18 HG3 0.02 -0.05 0.04 -0.04 1.67 1.64 3k94A1 ARG 18 HD2 -0.03 0.00 -0.00 -0.04 3.22 3.15 3k94A1 ARG 18 HD3 -0.04 0.05 0.01 -0.04 3.22 3.20 3k94A1 PHE 19 H 0.58 0.39 -0.41 -0.55 8.34 8.35 3k94A1 PHE 19 HA 0.02 0.08 0.45 -0.75 4.62 4.42 3k94A1 PHE 19 HB2 0.05 0.16 0.03 -0.04 3.15 3.35 3k94A1 PHE 19 HB3 -0.15 -0.01 0.07 -0.04 3.06 2.93 3k94A1 PHE 19 HD2 0.04 0.02 -0.01 -0.04 7.28 7.29 3k94A1 PHE 19 HE2 0.02 -0.03 -0.02 -0.04 7.38 7.31 3k94A1 PHE 19 HZ 0.02 -0.02 -0.02 -0.04 7.32 7.26 3k94A1 TYR 20 H 0.46 0.47 -0.52 -0.55 8.29 8.15 3k94A1 TYR 20 HA 0.26 0.17 0.80 -0.75 4.56 5.04 3k94A1 TYR 20 HB2 0.24 0.02 -0.01 -0.04 3.06 3.27 3k94A1 TYR 20 HB3 0.19 -0.02 0.04 -0.04 2.98 3.15 3k94A1 TYR 20 HD2 0.23 0.05 -0.17 -0.04 7.15 7.22 3k94A1 TYR 20 HE2 0.17 -0.04 -0.14 -0.04 6.85 6.80 3k94A1 ASP 21 H 0.27 0.19 -0.25 -0.55 8.40 8.07 3k94A1 ASP 21 HA 0.26 0.15 0.71 -0.75 4.63 5.00 3k94A1 ASP 21 HB2 -0.11 -0.01 0.00 -0.04 2.71 2.54 3k94A1 ASP 21 HB3 0.10 0.04 0.04 -0.04 2.70 2.83 3k94A1 GLY 22 H -0.03 0.37 0.19 -0.55 8.43 8.42 3k94A1 GLY 22 HA2 -0.00 0.06 0.40 -0.51 4.01 3.95 3k94A1 GLY 22 HA3 -0.03 0.06 0.29 -0.51 4.01 3.82 3k94A1 GLU 23 H -0.02 0.14 0.15 -0.55 8.60 8.33 3k94A1 GLU 23 HA -0.00 0.12 0.40 -0.75 4.29 4.06 3k94A1 GLU 23 HB2 -0.00 -0.03 0.15 -0.04 2.09 2.17 3k94A1 GLU 23 HB3 -0.01 -0.02 0.12 -0.04 1.99 2.03 3k94A1 GLU 23 HG2 -0.00 0.05 -0.07 -0.04 2.34 2.27 3k94A1 GLU 23 HG3 0.01 0.02 0.09 -0.04 2.34 2.42 3k94A1 ASP 24 H -0.06 -0.01 -0.22 -0.55 8.40 7.56 3k94A1 ASP 24 HA -0.05 0.15 0.59 -0.75 4.63 4.56 3k94A1 ASP 24 HB2 -0.05 -0.13 0.06 -0.04 2.71 2.55 3k94A1 ASP 24 HB3 -0.08 0.03 -0.00 -0.04 2.70 2.61 3k94A1 VAL 25 H -0.13 0.32 -0.63 -0.55 8.24 7.25 3k94A1 VAL 25 HA -0.38 0.48 0.68 -0.75 4.13 4.15 3k94A1 VAL 25 HB -0.32 -0.07 0.14 -0.04 2.12 1.82 3k94A1 VAL 25 HG13 -1.41 0.03 -0.10 -0.04 0.97 -0.55 3k94A1 VAL 25 HG23 -0.37 -0.01 -0.20 -0.04 0.95 0.33 3k94A1 TRP 27 HA 0.12 0.06 0.42 -0.75 4.62 4.46 3k94A1 TRP 27 HB2 0.06 0.00 -0.06 -0.04 3.23 3.19 3k94A1 TRP 27 HB3 0.09 -0.04 -0.11 -0.04 3.23 3.13 3k94A1 TRP 27 HD1 -0.14 0.09 -0.08 -0.04 7.22 7.04 3k94A1 TRP 27 HE1 -0.69 -0.06 -0.06 -0.04 10.20 9.34 3k94A1 TRP 27 HE3 0.13 0.05 -0.11 -0.04 7.59 7.61 3k94A1 TRP 27 HZ2 -0.15 0.00 -0.39 -0.04 7.44 6.86 3k94A1 TRP 27 HZ3 -0.32 -0.06 -0.17 -0.04 7.13 6.54 3k94A1 TRP 27 HH2 -0.17 -0.04 -0.15 -0.04 7.19 6.79 3k94A1 VAL 28 H 0.40 0.60 0.38 -0.55 8.24 9.07 3k94A1 VAL 28 HA 0.19 0.23 1.07 -0.75 4.13 4.86 3k94A1 VAL 28 HB 0.24 -0.06 -0.00 -0.04 2.12 2.26 3k94A1 VAL 28 HG13 0.27 -0.01 -0.23 -0.04 0.97 0.96 3k94A1 VAL 28 HG23 0.31 0.01 -0.20 -0.04 0.95 1.03 3k94A1 GLY 29 H 0.12 0.51 0.39 -0.55 8.43 8.91 3k94A1 GLY 29 HA2 0.12 0.20 0.71 -0.51 4.01 4.53 3k94A1 GLY 29 HA3 0.06 -0.02 0.28 -0.51 4.01 3.82 3k94A1 VAL 30 H 0.07 0.73 0.29 -0.55 8.24 8.78 3k94A1 VAL 30 HA 0.11 0.23 0.99 -0.75 4.13 4.71 3k94A1 VAL 30 HB 0.04 -0.01 0.04 -0.04 2.12 2.15 3k94A1 VAL 30 HG13 0.01 -0.03 -0.04 -0.04 0.97 0.86 3k94A1 VAL 30 HG23 0.07 0.02 -0.25 -0.04 0.95 0.75 3k94A1 ASP 31 H 0.01 0.57 0.29 -0.55 8.40 8.72 3k94A1 ASP 31 HA -0.03 0.04 0.38 -0.75 4.63 4.26 3k94A1 ASP 31 HB2 -0.02 0.10 -0.35 -0.04 2.71 2.40 3k94A1 ASP 31 HB3 -0.01 -0.39 0.44 -0.04 2.70 2.70 3k94A1 ARG 32 H -0.01 0.12 0.22 -0.55 8.46 8.23 3k94A1 ARG 32 HA -0.03 0.03 0.44 -0.75 4.34 4.03 3k94A1 ARG 32 HB2 -0.00 0.07 0.08 -0.04 1.90 2.01 3k94A1 ARG 32 HB3 -0.01 0.01 0.14 -0.04 1.80 1.90 3k94A1 ARG 32 HG2 -0.01 -0.07 0.17 -0.04 1.67 1.72 3k94A1 ARG 32 HG3 0.01 0.05 0.16 -0.04 1.67 1.85 3k94A1 ARG 32 HD2 -0.00 -0.04 0.13 -0.04 3.22 3.27 3k94A1 ARG 32 HD3 0.01 0.00 0.11 -0.04 3.22 3.30 3k94A1 GLY 33 H -0.00 0.37 -0.54 -0.55 8.43 7.71 3k94A1 GLY 33 HA2 0.01 0.07 0.31 -0.51 4.01 3.88 3k94A1 GLY 33 HA3 0.03 0.35 0.17 -0.51 4.01 4.05 3k94A1 THR 34 H -0.02 0.37 -0.52 -0.55 8.28 7.56 3k94A1 THR 34 HA -0.03 0.05 0.21 -0.75 4.39 3.87 3k94A1 THR 34 HB -0.08 0.08 -0.01 -0.04 4.32 4.27 3k94A1 THR 34 HG23 -0.09 0.00 0.00 -0.04 1.22 1.09 3k94A1 THR 36 HA -0.08 -0.12 0.32 -0.75 4.39 3.75 3k94A1 THR 36 HB -0.05 0.21 0.09 -0.04 4.32 4.53 3k94A1 THR 36 HG23 -0.07 -0.03 -0.05 -0.04 1.22 1.02 3k94A1 LEU 37 H -0.10 0.57 -0.87 -0.55 8.37 7.43 3k94A1 LEU 37 HA -0.26 -0.03 0.43 -0.75 4.35 3.73 3k94A1 LEU 37 HB2 -0.09 0.06 0.13 -0.04 1.64 1.70 3k94A1 LEU 37 HB3 -0.13 0.22 0.01 -0.04 1.64 1.70 3k94A1 LEU 37 HG -0.04 0.09 -0.05 -0.04 1.64 1.60 3k94A1 LEU 37 HD13 0.16 -0.02 -0.26 -0.04 0.93 0.76 3k94A1 LEU 37 HD23 -0.33 -0.02 -0.10 -0.04 0.89 0.40 3k94A1 LEU 38 H -0.17 0.56 0.32 -0.55 8.37 8.53 3k94A1 LEU 38 HA -0.29 0.10 0.35 -0.75 4.35 3.76 3k94A1 LEU 38 HB2 -0.16 -0.04 0.00 -0.04 1.64 1.40 3k94A1 LEU 38 HB3 -0.22 -0.04 -0.05 -0.04 1.64 1.29 3k94A1 LEU 38 HG -0.28 0.25 0.12 -0.04 1.64 1.68 3k94A1 LEU 38 HD13 -0.26 -0.03 -0.02 -0.04 0.93 0.59 3k94A1 LEU 38 HD23 -0.99 0.02 -0.05 -0.04 0.89 -0.18 3k94A1 GLU 39 H -0.14 0.15 -0.27 -0.55 8.60 7.80 3k94A1 GLU 39 HA -0.09 0.03 0.41 -0.75 4.29 3.88 3k94A1 GLU 39 HB2 -0.10 0.08 0.08 -0.04 2.09 2.11 3k94A1 GLU 39 HB3 -0.10 -0.00 -0.05 -0.04 1.99 1.79 3k94A1 GLU 39 HG2 -0.05 -0.04 0.01 -0.04 2.34 2.21 3k94A1 GLU 39 HG3 -0.05 -0.01 0.01 -0.04 2.34 2.26 3k94A1 ALA 40 H -0.27 0.42 -0.34 -0.55 8.40 7.67 3k94A1 ALA 40 HA -0.32 0.00 0.51 -0.75 4.34 3.78 3k94A1 ALA 40 HB3 -0.57 -0.01 0.09 -0.04 1.41 0.88 3k94A1 GLY 41 H -0.30 0.32 -0.56 -0.55 8.43 7.35 3k94A1 GLY 41 HA2 -0.14 0.04 0.25 -0.51 4.01 3.65 3k94A1 GLY 41 HA3 -0.24 0.02 0.55 -0.51 4.01 3.82 3k94A1 PHE 42 H -0.39 0.53 -0.05 -0.55 8.34 7.89 3k94A1 PHE 42 HA -0.12 0.15 0.87 -0.75 4.62 4.77 3k94A1 PHE 42 HB2 -0.66 -0.06 0.02 -0.04 3.15 2.40 3k94A1 PHE 42 HB3 -0.54 0.09 -0.09 -0.04 3.06 2.48 3k94A1 PHE 42 HD2 -0.76 0.04 -0.15 -0.04 7.28 6.38 3k94A1 PHE 42 HE2 -0.20 -0.08 -0.23 -0.04 7.38 6.83 3k94A1 PHE 42 HZ -0.03 -0.10 -0.10 -0.04 7.32 7.05 3k94A1 ARG 43 H 0.11 0.14 0.02 -0.55 8.46 8.18 3k94A1 ARG 43 HA -0.12 0.12 0.73 -0.75 4.34 4.32 3k94A1 ARG 43 HB2 0.13 -0.05 0.03 -0.04 1.90 1.97 3k94A1 ARG 43 HB3 0.12 -0.02 0.08 -0.04 1.80 1.94 3k94A1 ARG 43 HG2 0.08 0.28 -0.30 -0.04 1.67 1.68 3k94A1 ARG 43 HG3 0.06 -0.06 -0.01 -0.04 1.67 1.62 3k94A1 ARG 43 HD2 0.19 -0.05 -0.04 -0.04 3.22 3.28 3k94A1 ARG 43 HD3 0.13 0.02 -0.10 -0.04 3.22 3.24 3k94A1 PRO 44 HA 0.21 0.28 0.43 -0.51 4.44 4.86 3k94A1 PRO 44 HB2 0.04 -0.07 -0.14 -0.04 2.28 2.08 3k94A1 PRO 44 HB3 0.12 -0.04 -0.06 -0.04 2.02 2.00 3k94A1 PRO 44 HG2 -0.04 -0.06 0.01 -0.04 2.03 1.90 3k94A1 PRO 44 HG3 -0.02 0.04 0.01 -0.04 2.03 2.03 3k94A1 PRO 44 HD2 -0.07 0.03 0.15 -0.04 3.68 3.75 3k94A1 PRO 44 HD3 -0.14 0.24 0.28 -0.04 3.65 3.99 3k94A1 VAL 45 H 0.16 0.64 0.36 -0.55 8.24 8.84 3k94A1 VAL 45 HA 0.09 0.04 0.52 -0.75 4.13 4.03 3k94A1 VAL 45 HB 0.13 -0.09 0.13 -0.04 2.12 2.26 3k94A1 VAL 45 HG13 0.14 0.03 0.04 -0.04 0.97 1.14 3k94A1 VAL 45 HG23 0.19 0.06 -0.04 -0.04 0.95 1.11 3k94A1 ARG 46 H 0.03 0.19 -0.15 -0.55 8.46 7.97 3k94A1 ARG 46 HA -0.09 0.15 0.65 -0.75 4.34 4.30 3k94A1 ARG 46 HB2 -0.34 0.14 -0.23 -0.04 1.90 1.43 3k94A1 ARG 46 HB3 -0.47 -0.06 -0.09 -0.04 1.80 1.14 3k94A1 ARG 46 HG2 -1.08 -0.06 -0.19 -0.04 1.67 0.30 3k94A1 ARG 46 HG3 -0.30 0.10 0.12 -0.04 1.67 1.55 3k94A1 ARG 46 HD2 -1.97 -0.03 -0.09 -0.04 3.22 1.08 3k94A1 ARG 46 HD3 -1.83 -0.05 -0.06 -0.04 3.22 1.24 3k94A1 ALA 47 H -0.17 0.76 0.38 -0.55 8.40 8.82 3k94A1 ALA 47 HA 0.01 0.27 1.05 -0.75 4.34 4.92 3k94A1 ALA 47 HB3 -0.06 -0.02 -0.08 -0.04 1.41 1.21 3k94A1 PHE 48 H 0.16 0.57 0.36 -0.55 8.34 8.88 3k94A1 PHE 48 HA 0.07 0.26 1.11 -0.75 4.62 5.31 3k94A1 PHE 48 HB2 -0.01 -0.06 0.20 -0.04 3.15 3.24 3k94A1 PHE 48 HB3 0.01 -0.02 0.06 -0.04 3.06 3.08 3k94A1 PHE 48 HD2 -0.03 0.07 -0.12 -0.04 7.28 7.16 3k94A1 PHE 48 HE2 -0.45 0.03 -0.15 -0.04 7.38 6.76 3k94A1 PHE 48 HZ -1.10 0.03 -0.08 -0.04 7.32 6.13 3k94A1 GLY 49 H 0.11 0.67 0.18 -0.55 8.43 8.85 3k94A1 GLY 49 HA2 0.06 -0.06 0.35 -0.51 4.01 3.85 3k94A1 GLY 49 HA3 0.00 0.09 0.92 -0.51 4.01 4.52 3k94A1 ASP 50 H -0.01 0.13 0.20 -0.55 8.40 8.18 3k94A1 ASP 50 HA 0.05 0.30 0.93 -0.75 4.63 5.15 3k94A1 ASP 50 HB2 0.04 -0.02 0.11 -0.04 2.71 2.80 3k94A1 ASP 50 HB3 0.08 -0.08 0.12 -0.04 2.70 2.78 3k94A1 PHE 51 H 0.35 0.23 0.15 -0.55 8.34 8.51 3k94A1 PHE 51 HA 0.01 0.17 0.51 -0.75 4.62 4.55 3k94A1 PHE 51 HB2 -0.00 -0.02 0.09 -0.04 3.15 3.18 3k94A1 PHE 51 HB3 0.00 0.04 0.02 -0.04 3.06 3.08 3k94A1 PHE 51 HD2 -0.00 -0.06 0.04 -0.04 7.28 7.21 3k94A1 PHE 51 HE2 -0.01 0.05 -0.06 -0.04 7.38 7.32 3k94A1 PHE 51 HZ -0.01 0.13 -0.06 -0.04 7.32 7.33 3k94A1 ASP 52 H 0.14 0.05 -0.06 -0.55 8.40 7.98 3k94A1 ASP 52 HA 0.07 0.12 0.46 -0.75 4.63 4.53 3k94A1 ASP 52 HB2 0.06 -0.08 0.05 -0.04 2.71 2.70 3k94A1 ASP 52 HB3 0.04 0.05 -0.04 -0.04 2.70 2.71 3k94A1 SER 53 H 0.04 0.10 -0.68 -0.55 8.46 7.37 3k94A1 SER 53 HA 0.03 0.07 0.31 -0.75 4.49 4.14 3k94A1 SER 53 HB2 -0.01 0.19 0.07 -0.04 3.95 4.15 3k94A1 SER 53 HB3 0.01 -0.04 0.14 -0.04 3.93 4.01 3k94A1 LEU 54 H 0.03 0.40 -0.56 -0.55 8.37 7.70 3k94A1 LEU 54 HA 0.00 0.12 0.73 -0.75 4.35 4.45 3k94A1 LEU 54 HB2 0.04 0.08 -0.00 -0.04 1.64 1.73 3k94A1 LEU 54 HB3 0.01 -0.02 -0.02 -0.04 1.64 1.57 3k94A1 LEU 54 HG -0.09 0.01 -0.09 -0.04 1.64 1.43 3k94A1 LEU 54 HD13 -0.13 0.00 -0.15 -0.04 0.93 0.62 3k94A1 LEU 54 HD23 -0.05 0.02 -0.30 -0.04 0.89 0.51 3k94A1 PRO 55 HA 0.02 0.09 0.57 -0.51 4.44 4.62 3k94A1 PRO 55 HB2 0.02 -0.12 0.05 -0.04 2.28 2.19 3k94A1 PRO 55 HB3 0.01 0.03 0.13 -0.04 2.02 2.15 3k94A1 PRO 55 HG2 0.01 0.07 0.11 -0.04 2.03 2.18 3k94A1 PRO 55 HG3 0.01 0.08 0.11 -0.04 2.03 2.19 3k94A1 PRO 55 HD2 0.01 0.09 0.22 -0.04 3.68 3.96 3k94A1 PRO 55 HD3 0.01 0.24 0.24 -0.04 3.65 4.09 3k94A1 ALA 56 H 0.02 0.16 0.18 -0.55 8.40 8.22 3k94A1 ALA 56 HA 0.03 0.16 0.25 -0.75 4.34 4.03 3k94A1 ALA 56 HB3 0.02 0.02 0.12 -0.04 1.41 1.52 3k94A1 GLU 57 H 0.02 0.11 -0.06 -0.55 8.60 8.12 3k94A1 GLU 57 HA 0.02 0.09 0.41 -0.75 4.29 4.05 3k94A1 GLU 57 HB2 0.02 0.07 -0.07 -0.04 2.09 2.06 3k94A1 GLU 57 HB3 0.01 0.05 0.08 -0.04 1.99 2.10 3k94A1 GLU 57 HG2 0.01 0.07 0.03 -0.04 2.34 2.41 3k94A1 GLU 57 HG3 0.01 -0.00 0.06 -0.04 2.34 2.37 3k94A1 ASP 58 H 0.03 0.18 -0.41 -0.55 8.40 7.65 3k94A1 ASP 58 HA 0.03 0.05 0.38 -0.75 4.63 4.34 3k94A1 ASP 58 HB2 0.02 0.20 0.07 -0.04 2.71 2.97 3k94A1 ASP 58 HB3 0.02 0.03 -0.05 -0.04 2.70 2.66 3k94A1 VAL 59 H 0.06 0.43 -0.22 -0.55 8.24 7.97 3k94A1 VAL 59 HA 0.19 0.05 0.41 -0.75 4.13 4.03 3k94A1 VAL 59 HB 0.08 0.11 0.04 -0.04 2.12 2.30 3k94A1 VAL 59 HG13 0.19 -0.02 -0.07 -0.04 0.97 1.02 3k94A1 VAL 59 HG23 0.12 0.04 -0.08 -0.04 0.95 0.99 3k94A1 VAL 60 H 0.05 0.30 -0.26 -0.55 8.24 7.78 3k94A1 VAL 60 HA 0.03 0.07 0.48 -0.75 4.13 3.96 3k94A1 VAL 60 HB 0.03 0.11 0.20 -0.04 2.12 2.42 3k94A1 VAL 60 HG13 0.01 -0.00 -0.13 -0.04 0.97 0.81 3k94A1 VAL 60 HG23 0.02 0.04 0.02 -0.04 0.95 0.99 3k94A1 LYS 61 H 0.04 0.73 0.07 -0.55 8.42 8.71 3k94A1 LYS 61 HA 0.05 -0.00 0.30 -0.75 4.32 3.91 3k94A1 LYS 61 HB2 0.03 0.08 0.11 -0.04 1.87 2.05 3k94A1 LYS 61 HB3 0.04 0.07 0.07 -0.04 1.79 1.93 3k94A1 LYS 61 HG2 0.06 0.03 -0.09 -0.04 1.46 1.41 3k94A1 LYS 61 HG3 0.04 -0.03 0.02 -0.04 1.46 1.45 3k94A1 LYS 61 HD2 0.02 -0.05 -0.06 -0.04 1.69 1.55 3k94A1 LYS 61 HD3 0.01 -0.00 -0.07 -0.04 1.68 1.58 3k94A1 LYS 61 HE2 0.02 0.04 -0.07 -0.04 2.99 2.94 3k94A1 LYS 61 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 3k94A1 LEU 62 H 0.09 0.47 -0.45 -0.55 8.37 7.94 3k94A1 LEU 62 HA 0.17 0.08 0.55 -0.75 4.35 4.39 3k94A1 LEU 62 HB2 0.08 0.18 0.09 -0.04 1.64 1.96 3k94A1 LEU 62 HB3 0.21 0.01 0.02 -0.04 1.64 1.83 3k94A1 LEU 62 HG 0.00 -0.01 -0.02 -0.04 1.64 1.57 3k94A1 LEU 62 HD13 -0.04 -0.02 -0.10 -0.04 0.93 0.73 3k94A1 LEU 62 HD23 0.13 -0.01 -0.06 -0.04 0.89 0.92 3k94A1 GLN 63 H 0.13 0.53 -0.06 -0.55 8.47 8.53 3k94A1 GLN 63 HA 0.10 0.07 0.34 -0.75 4.36 4.10 3k94A1 GLN 63 HB2 0.02 0.11 0.17 -0.04 2.15 2.41 3k94A1 GLN 63 HB3 -0.04 -0.08 0.13 -0.04 2.02 1.99 3k94A1 GLN 63 HG2 -0.12 -0.00 0.04 -0.04 2.40 2.28 3k94A1 GLN 63 HG3 0.14 0.06 0.12 -0.04 2.39 2.68 3k94A1 GLN 63 HE21 -0.57 -0.07 -0.00 -0.04 6.97 6.28 3k94A1 GLN 63 HE22 -1.72 0.00 0.01 -0.04 7.69 5.95 3k94A1 GLN 64 H 0.08 0.16 -0.79 -0.55 8.47 7.36 3k94A1 GLN 64 HA 0.00 0.08 0.61 -0.75 4.36 4.29 3k94A1 GLN 64 HB2 0.03 0.24 -0.09 -0.04 2.15 2.28 3k94A1 GLN 64 HB3 0.03 0.03 -0.07 -0.04 2.02 1.97 3k94A1 GLN 64 HG2 -0.00 -0.03 0.00 -0.04 2.40 2.33 3k94A1 GLN 64 HG3 0.00 -0.09 -0.08 -0.04 2.39 2.18 3k94A1 GLN 64 HE21 -0.02 -0.02 -0.10 -0.04 6.97 6.79 3k94A1 GLN 64 HE22 0.00 -0.01 -0.12 -0.04 7.69 7.53 3k94A1 ALA 65 H 0.10 0.21 -0.09 -0.55 8.40 8.07 3k94A1 ALA 65 HA -0.17 0.17 0.90 -0.75 4.34 4.48 3k94A1 ALA 65 HB3 -0.03 0.00 0.05 -0.04 1.41 1.40 3k94A1 PHE 66 H 0.19 0.43 -0.03 -0.55 8.34 8.37 3k94A1 PHE 66 HA 0.02 0.13 0.73 -0.75 4.62 4.74 3k94A1 PHE 66 HB2 0.03 0.04 0.16 -0.04 3.15 3.34 3k94A1 PHE 66 HB3 0.03 -0.05 0.12 -0.04 3.06 3.11 3k94A1 PHE 66 HD2 0.02 -0.03 -0.08 -0.04 7.28 7.15 3k94A1 PHE 66 HE2 0.00 -0.02 -0.06 -0.04 7.38 7.26 3k94A1 PHE 66 HZ -0.01 -0.00 -0.06 -0.04 7.32 7.21 3k94A1 PRO 67 HA 0.05 0.08 0.41 -0.51 4.44 4.47 3k94A1 PRO 67 HB2 -0.01 -0.02 -0.06 -0.04 2.28 2.15 3k94A1 PRO 67 HB3 -0.01 0.06 0.10 -0.04 2.02 2.12 3k94A1 PRO 67 HG2 -0.03 -0.00 -0.05 -0.04 2.03 1.90 3k94A1 PRO 67 HG3 -0.01 0.26 -0.16 -0.04 2.03 2.07 3k94A1 PRO 67 HD2 -0.03 0.04 -0.03 -0.04 3.68 3.62 3k94A1 PRO 67 HD3 -0.06 0.13 -0.65 -0.04 3.65 3.03 3k94A1 ASP 68 H 0.05 0.12 -0.22 -0.55 8.40 7.80 3k94A1 ASP 68 HA 0.02 0.14 0.51 -0.75 4.63 4.54 3k94A1 ASP 68 HB2 0.03 -0.00 0.02 -0.04 2.71 2.72 3k94A1 ASP 68 HB3 0.03 0.02 0.09 -0.04 2.70 2.81 3k94A1 LEU 69 H 0.11 0.25 -0.68 -0.55 8.37 7.51 3k94A1 LEU 69 HA 0.08 0.05 0.37 -0.75 4.35 4.10 3k94A1 LEU 69 HB2 0.14 0.13 0.05 -0.04 1.64 1.91 3k94A1 LEU 69 HB3 0.12 -0.05 -0.02 -0.04 1.64 1.65 3k94A1 LEU 69 HG 0.01 -0.00 -0.33 -0.04 1.64 1.28 3k94A1 LEU 69 HD13 0.03 -0.00 -0.06 -0.04 0.93 0.85 3k94A1 LEU 69 HD23 -0.02 -0.03 -0.11 -0.04 0.89 0.69 3k94A1 ASP 70 H 0.03 0.20 0.12 -0.55 8.40 8.20 3k94A1 ASP 70 HA -0.07 0.06 0.59 -0.75 4.63 4.45 3k94A1 ASP 70 HB2 0.03 0.06 0.17 -0.04 2.71 2.93 3k94A1 ASP 70 HB3 0.04 0.05 0.29 -0.04 2.70 3.04 3k94A1 VAL 71 H -0.12 0.24 0.20 -0.55 8.24 8.01 3k94A1 VAL 71 HA -0.08 0.29 0.97 -0.75 4.13 4.55 3k94A1 VAL 71 HB 0.08 -0.03 0.08 -0.04 2.12 2.21 3k94A1 VAL 71 HG13 -0.09 -0.06 -0.31 -0.04 0.97 0.47 3k94A1 VAL 71 HG23 0.03 0.04 -0.27 -0.04 0.95 0.71 3k94A1 TRP 72 H -0.04 0.69 0.41 -0.55 7.97 8.48 3k94A1 TRP 72 HA -0.11 0.18 0.96 -0.75 4.62 4.91 3k94A1 TRP 72 HB2 -0.59 -0.03 0.18 -0.04 3.23 2.75 3k94A1 TRP 72 HB3 -0.06 0.03 0.01 -0.04 3.23 3.17 3k94A1 TRP 72 HD1 -0.67 0.17 -0.08 -0.04 7.22 6.60 3k94A1 TRP 72 HE1 -0.32 0.03 -0.08 -0.04 10.20 9.79 3k94A1 TRP 72 HE3 0.01 0.00 -0.02 -0.04 7.59 7.54 3k94A1 TRP 72 HZ2 -0.06 0.01 -0.03 -0.04 7.44 7.32 3k94A1 TRP 72 HZ3 0.04 -0.04 -0.02 -0.04 7.13 7.07 3k94A1 TRP 72 HH2 0.03 -0.02 -0.02 -0.04 7.19 7.13 3k94A1 PRO 73 HA 0.08 0.02 0.21 -0.51 4.44 4.24 3k94A1 PRO 73 HB2 0.07 0.10 0.04 -0.04 2.28 2.45 3k94A1 PRO 73 HB3 0.05 -0.03 0.12 -0.04 2.02 2.11 3k94A1 PRO 73 HG2 0.11 0.06 0.02 -0.04 2.03 2.18 3k94A1 PRO 73 HG3 0.03 0.01 0.08 -0.04 2.03 2.11 3k94A1 PRO 73 HD2 0.12 0.09 0.20 -0.04 3.68 4.05 3k94A1 PRO 73 HD3 -0.07 0.22 0.27 -0.04 3.65 4.03 3k94A1 ALA 74 H 0.08 -0.05 0.07 -0.55 8.40 7.95 3k94A1 ALA 74 HA 0.11 0.08 0.47 -0.75 4.34 4.25 3k94A1 ALA 74 HB3 0.06 -0.01 0.09 -0.04 1.41 1.51 3k94A1 GLU 75 H 0.08 0.19 0.09 -0.55 8.60 8.41 3k94A1 GLU 75 HA 0.07 0.21 0.88 -0.75 4.29 4.71 3k94A1 GLU 75 HB2 0.08 0.01 -0.05 -0.04 2.09 2.09 3k94A1 GLU 75 HB3 0.07 -0.07 0.08 -0.04 1.99 2.03 3k94A1 GLU 75 HG2 0.12 0.03 -0.11 -0.04 2.34 2.34 3k94A1 GLU 75 HG3 0.15 0.10 -0.30 -0.04 2.34 2.24 3k94A1 LYS 76 H 0.05 0.15 0.09 -0.55 8.42 8.16 3k94A1 LYS 76 HA 0.04 -0.02 0.38 -0.75 4.32 3.95 3k94A1 LYS 76 HB2 0.03 0.04 -0.04 -0.04 1.87 1.87 3k94A1 LYS 76 HB3 0.03 0.00 0.09 -0.04 1.79 1.87 3k94A1 LYS 76 HG2 0.04 0.03 0.04 -0.04 1.46 1.52 3k94A1 LYS 76 HG3 0.05 -0.03 0.13 -0.04 1.46 1.57 3k94A1 LYS 76 HD2 0.04 -0.04 0.06 -0.04 1.69 1.71 3k94A1 LYS 76 HD3 0.03 0.04 -0.01 -0.04 1.68 1.70 3k94A1 LYS 76 HE2 0.04 0.04 -0.03 -0.04 2.99 3.01 3k94A1 LYS 76 HE3 0.04 0.01 -0.00 -0.04 2.99 3.00 3k94A1 ASP 77 H 0.03 0.09 0.20 -0.55 8.40 8.17 3k94A1 ASP 77 HA 0.03 -0.03 0.33 -0.75 4.63 4.20 3k94A1 ASP 77 HB2 0.02 0.16 -0.19 -0.04 2.71 2.66 3k94A1 ASP 77 HB3 0.02 -0.00 0.17 -0.04 2.70 2.85 3k94A1 LYS 78 H 0.04 0.35 -0.28 -0.55 8.42 7.97 3k94A1 LYS 78 HA 0.02 0.12 0.73 -0.75 4.32 4.44 3k94A1 LYS 78 HB2 0.04 -0.12 -0.18 -0.04 1.87 1.57 3k94A1 LYS 78 HB3 0.03 0.03 -0.07 -0.04 1.79 1.74 3k94A1 LYS 78 HG2 0.03 0.06 -0.10 -0.04 1.46 1.40 3k94A1 LYS 78 HG3 0.03 0.36 -0.45 -0.04 1.46 1.37 3k94A1 LYS 78 HD2 0.05 -0.09 -0.14 -0.04 1.69 1.47 3k94A1 LYS 78 HD3 0.04 -0.01 -0.13 -0.04 1.68 1.54 3k94A1 LYS 78 HE2 0.03 0.02 -0.07 -0.04 2.99 2.93 3k94A1 LYS 78 HE3 0.04 -0.01 -0.07 -0.04 2.99 2.90 3k94A1 THR 79 H 0.02 0.16 0.09 -0.55 8.28 8.00 3k94A1 THR 79 HA 0.02 0.07 0.63 -0.75 4.39 4.36 3k94A1 THR 79 HB -0.02 -0.08 0.15 -0.04 4.32 4.32 3k94A1 THR 79 HG23 0.05 0.01 0.01 -0.04 1.22 1.25 3k94A1 ASP 80 H -0.01 0.10 0.12 -0.55 8.40 8.07 3k94A1 ASP 80 HA 0.04 0.10 0.27 -0.75 4.63 4.29 3k94A1 ASP 80 HB2 -0.01 0.01 0.12 -0.04 2.71 2.79 3k94A1 ASP 80 HB3 0.06 0.10 0.01 -0.04 2.70 2.84 3k94A1 GLU 82 HA -0.00 0.01 0.28 -0.75 4.29 3.82 3k94A1 GLU 82 HB2 0.01 -0.05 0.09 -0.04 2.09 2.09 3k94A1 GLU 82 HB3 0.00 0.13 0.05 -0.04 1.99 2.13 3k94A1 GLU 82 HG2 0.02 0.03 -0.32 -0.04 2.34 2.03 3k94A1 GLU 82 HG3 0.04 0.01 -0.06 -0.04 2.34 2.29 3k94A1 ILE 83 H -0.05 0.46 -0.52 -0.55 8.25 7.60 3k94A1 ILE 83 HA -0.03 0.03 0.34 -0.75 4.18 3.76 3k94A1 ILE 83 HB 0.06 0.02 -0.02 -0.04 1.89 1.91 3k94A1 ILE 83 HG12 -0.02 0.08 0.07 -0.04 1.49 1.58 3k94A1 ILE 83 HG13 -0.12 0.05 -0.03 -0.04 1.21 1.07 3k94A1 ILE 83 HG23 0.06 0.01 -0.07 -0.04 0.93 0.89 3k94A1 ILE 83 HD13 0.22 -0.05 -0.08 -0.04 0.88 0.93 3k94A1 ALA 84 H -0.43 0.53 0.15 -0.55 8.40 8.10 3k94A1 ALA 84 HA -1.82 0.07 0.40 -0.75 4.34 2.24 3k94A1 ALA 84 HB3 -0.49 -0.00 -0.06 -0.04 1.41 0.82 3k94A1 LEU 85 H -0.15 0.13 -0.24 -0.55 8.37 7.57 3k94A1 LEU 85 HA -0.08 0.06 0.39 -0.75 4.35 3.97 3k94A1 LEU 85 HB2 -0.05 -0.03 -0.01 -0.04 1.64 1.50 3k94A1 LEU 85 HB3 0.00 0.07 0.04 -0.04 1.64 1.70 3k94A1 LEU 85 HG -0.17 0.01 -0.23 -0.04 1.64 1.22 3k94A1 LEU 85 HD13 -0.13 0.00 -0.08 -0.04 0.93 0.69 3k94A1 LEU 85 HD23 0.10 0.01 -0.15 -0.04 0.89 0.81 3k94A1 ASP 86 H -0.05 0.66 -0.18 -0.55 8.40 8.29 3k94A1 ASP 86 HA -0.02 0.01 0.32 -0.75 4.63 4.19 3k94A1 ASP 86 HB2 0.01 0.10 0.13 -0.04 2.71 2.91 3k94A1 ASP 86 HB3 0.05 -0.05 -0.06 -0.04 2.70 2.60 3k94A1 TRP 87 H 0.06 0.44 -0.29 -0.55 7.97 7.63 3k94A1 TRP 87 HA -0.13 0.02 0.52 -0.75 4.62 4.27 3k94A1 TRP 87 HB2 -0.16 -0.04 0.07 -0.04 3.23 3.06 3k94A1 TRP 87 HB3 -0.20 0.16 0.14 -0.04 3.23 3.29 3k94A1 TRP 87 HD1 -0.24 -0.05 -0.02 -0.04 7.22 6.87 3k94A1 TRP 87 HE1 -0.12 -0.03 -0.06 -0.04 10.20 9.95 3k94A1 TRP 87 HE3 -0.03 0.08 -0.11 -0.04 7.59 7.49 3k94A1 TRP 87 HZ2 -0.01 -0.01 -0.08 -0.04 7.44 7.31 3k94A1 TRP 87 HZ3 0.03 -0.00 -0.11 -0.04 7.13 7.00 3k94A1 TRP 87 HH2 0.02 0.04 -0.09 -0.04 7.19 7.12 3k94A1 ALA 88 H 0.09 0.56 -0.03 -0.55 8.40 8.47 3k94A1 ALA 88 HA -0.59 0.02 0.31 -0.75 4.34 3.32 3k94A1 ALA 88 HB3 -0.03 0.00 0.04 -0.04 1.41 1.37 3k94A1 VAL 89 H -0.28 0.68 -0.21 -0.55 8.24 7.87 3k94A1 VAL 89 HA -0.28 0.05 0.37 -0.75 4.13 3.51 3k94A1 VAL 89 HB -0.53 0.13 0.07 -0.04 2.12 1.75 3k94A1 VAL 89 HG13 -0.35 -0.02 -0.14 -0.04 0.97 0.42 3k94A1 VAL 89 HG23 -0.73 -0.01 -0.04 -0.04 0.95 0.13 3k94A1 GLU 90 H -0.32 0.37 -0.46 -0.55 8.60 7.64 3k94A1 GLU 90 HA -0.18 0.03 0.56 -0.75 4.29 3.95 3k94A1 GLU 90 HB2 -0.34 0.21 0.13 -0.04 2.09 2.06 3k94A1 GLU 90 HB3 -0.18 -0.11 0.12 -0.04 1.99 1.78 3k94A1 GLU 90 HG2 -0.08 -0.09 0.04 -0.04 2.34 2.16 3k94A1 GLU 90 HG3 -0.12 0.20 0.08 -0.04 2.34 2.45 3k94A1 GLN 91 H -0.41 0.52 -0.42 -0.55 8.47 7.62 3k94A1 GLN 91 HA -0.30 0.10 0.52 -0.75 4.36 3.93 3k94A1 GLN 91 HB2 -0.43 0.06 -0.01 -0.04 2.15 1.74 3k94A1 GLN 91 HB3 -0.37 -0.05 0.08 -0.04 2.02 1.65 3k94A1 GLN 91 HG2 -1.15 0.23 0.02 -0.04 2.40 1.45 3k94A1 GLN 91 HG3 -1.42 -0.07 -0.06 -0.04 2.39 0.80 3k94A1 GLN 91 HE21 -0.63 -0.10 -0.10 -0.04 6.97 6.11 3k94A1 GLN 91 HE22 -1.98 0.27 -0.09 -0.04 7.69 5.85 3k94A1 THR 92 H -0.19 0.21 -0.38 -0.55 8.28 7.38 3k94A1 THR 92 HA -0.11 0.04 0.31 -0.75 4.39 3.88 3k94A1 THR 92 HB -0.07 -0.05 0.11 -0.04 4.32 4.26 3k94A1 THR 92 HG23 -0.09 -0.00 -0.09 -0.04 1.22 1.00 3k94A1 ALA 93 H -0.15 0.12 -0.05 -0.55 8.40 7.78 3k94A1 ALA 93 HA -0.10 0.18 0.83 -0.75 4.34 4.50 3k94A1 ALA 93 HB3 -0.13 0.01 0.03 -0.04 1.41 1.28 3k94A1 ARG 94 H -0.07 0.19 0.12 -0.55 8.46 8.15 3k94A1 ARG 94 HA -0.04 0.09 0.38 -0.75 4.34 4.01 3k94A1 ARG 94 HB2 -0.04 -0.01 0.11 -0.04 1.90 1.93 3k94A1 ARG 94 HB3 -0.04 0.06 0.14 -0.04 1.80 1.92 3k94A1 ARG 94 HG2 -0.01 0.03 0.07 -0.04 1.67 1.72 3k94A1 ARG 94 HG3 -0.01 -0.02 0.08 -0.04 1.67 1.67 3k94A1 ARG 94 HD2 -0.02 -0.02 0.04 -0.04 3.22 3.18 3k94A1 ARG 94 HD3 -0.02 0.02 0.02 -0.04 3.22 3.20 3k94A1 ILE 96 HA -0.01 0.08 0.42 -0.75 4.18 3.92 3k94A1 ILE 96 HB -0.08 0.04 0.10 -0.04 1.89 1.92 3k94A1 ILE 96 HG12 -0.09 -0.07 0.03 -0.04 1.49 1.32 3k94A1 ILE 96 HG13 -0.09 0.05 -0.01 -0.04 1.21 1.12 3k94A1 ILE 96 HG23 -0.05 -0.04 -0.18 -0.04 0.93 0.61 3k94A1 ILE 96 HD13 -0.16 0.00 -0.22 -0.04 0.88 0.46 3k94A1 ARG 97 H 0.07 0.56 0.38 -0.55 8.46 8.92 3k94A1 ARG 97 HA -0.21 0.26 1.14 -0.75 4.34 4.78 3k94A1 ARG 97 HB2 -0.39 -0.05 0.11 -0.04 1.90 1.53 3k94A1 ARG 97 HB3 -0.75 -0.05 -0.02 -0.04 1.80 0.93 3k94A1 ARG 97 HG2 -0.09 0.05 -0.14 -0.04 1.67 1.45 3k94A1 ARG 97 HG3 0.09 0.05 -0.23 -0.04 1.67 1.54 3k94A1 ARG 97 HD2 0.07 0.01 -0.09 -0.04 3.22 3.17 3k94A1 ARG 97 HD3 -0.11 -0.06 -0.10 -0.04 3.22 2.91 3k94A1 LEU 98 H -0.29 0.74 0.39 -0.55 8.37 8.66 3k94A1 LEU 98 HA -0.08 0.23 1.09 -0.75 4.35 4.83 3k94A1 LEU 98 HB2 -0.15 -0.10 0.25 -0.04 1.64 1.60 3k94A1 LEU 98 HB3 -0.07 -0.04 0.04 -0.04 1.64 1.52 3k94A1 LEU 98 HG -0.11 0.18 -0.06 -0.04 1.64 1.61 3k94A1 LEU 98 HD13 -0.06 -0.02 -0.07 -0.04 0.93 0.74 3k94A1 LEU 98 HD23 -0.05 0.00 -0.28 -0.04 0.89 0.52 3k94A1 PHE 99 H 0.16 0.83 0.37 -0.55 8.34 9.14 3k94A1 PHE 99 HA -0.06 0.31 0.99 -0.75 4.62 5.10 3k94A1 PHE 99 HB2 0.07 0.01 0.06 -0.04 3.15 3.25 3k94A1 PHE 99 HB3 -0.01 -0.06 0.11 -0.04 3.06 3.06 3k94A1 PHE 99 HD2 -0.07 0.05 -0.11 -0.04 7.28 7.10 3k94A1 PHE 99 HE2 -1.01 0.01 -0.12 -0.04 7.38 6.22 3k94A1 PHE 99 HZ -0.75 0.06 -0.11 -0.04 7.32 6.47 3k94A1 GLY 100 H 0.13 0.24 0.16 -0.55 8.43 8.41 3k94A1 GLY 100 HA2 0.05 0.08 0.22 -0.51 4.01 3.86 3k94A1 GLY 100 HA3 0.07 0.19 0.35 -0.51 4.01 4.11 3k94A1 ALA 101 H -0.01 0.15 -0.39 -0.55 8.40 7.61 3k94A1 ALA 101 HA -0.02 0.12 0.75 -0.75 4.34 4.44 3k94A1 ALA 101 HB3 -0.06 0.04 -0.10 -0.04 1.41 1.25 3k94A1 THR 102 H -0.01 0.03 -0.12 -0.55 8.28 7.63 3k94A1 THR 102 HA -0.04 0.21 0.91 -0.75 4.39 4.72 3k94A1 THR 102 HB -0.05 -0.06 0.04 -0.04 4.32 4.21 3k94A1 THR 102 HG23 -0.08 0.02 -0.23 -0.04 1.22 0.90 3k94A1 GLY 103 H -0.02 0.09 0.04 -0.55 8.43 7.98 3k94A1 GLY 103 HA2 0.00 0.03 0.28 -0.51 4.01 3.82 3k94A1 GLY 103 HA3 0.01 0.08 0.39 -0.51 4.01 3.98 3k94A1 GLY 104 H 0.02 0.09 0.12 -0.55 8.43 8.12 3k94A1 GLY 104 HA2 0.02 0.02 0.35 -0.51 4.01 3.89 3k94A1 GLY 104 HA3 0.03 0.05 0.45 -0.51 4.01 4.04 3k94A1 ARG 105 H 0.00 0.15 0.20 -0.55 8.46 8.25 3k94A1 ARG 105 HA -0.04 0.06 0.66 -0.75 4.34 4.26 3k94A1 ARG 105 HB2 -0.34 0.06 0.21 -0.04 1.90 1.79 3k94A1 ARG 105 HB3 -0.31 -0.12 0.05 -0.04 1.80 1.38 3k94A1 ARG 105 HG2 -0.10 0.02 0.07 -0.04 1.67 1.62 3k94A1 ARG 105 HG3 -0.06 0.00 0.09 -0.04 1.67 1.65 3k94A1 ARG 105 HD2 -0.07 0.04 0.04 -0.04 3.22 3.19 3k94A1 ARG 105 HD3 -0.14 0.03 0.06 -0.04 3.22 3.13 3k94A1 LEU 106 H 0.01 0.21 0.20 -0.55 8.37 8.24 3k94A1 LEU 106 HA 0.09 0.11 0.29 -0.75 4.35 4.09 3k94A1 LEU 106 HB2 0.11 0.00 0.08 -0.04 1.64 1.79 3k94A1 LEU 106 HB3 0.39 0.03 0.06 -0.04 1.64 2.08 3k94A1 LEU 106 HG 0.06 0.10 0.04 -0.04 1.64 1.80 3k94A1 LEU 106 HD13 0.10 0.01 0.01 -0.04 0.93 1.01 3k94A1 LEU 106 HD23 0.07 0.01 -0.07 -0.04 0.89 0.86 3k94A1 ASP 107 H -0.01 0.07 -0.20 -0.55 8.40 7.71 3k94A1 ASP 107 HA 0.11 0.11 0.50 -0.75 4.63 4.60 3k94A1 ASP 107 HB2 0.01 0.06 0.03 -0.04 2.71 2.77 3k94A1 ASP 107 HB3 -0.01 0.03 0.07 -0.04 2.70 2.76 3k94A1 HIS 108 H -0.04 0.23 -0.37 -0.55 8.41 7.69 3k94A1 HIS 108 HA 0.02 0.04 0.50 -0.75 4.63 4.44 3k94A1 HIS 108 HB2 0.01 0.27 0.13 -0.04 3.26 3.63 3k94A1 HIS 108 HB3 0.00 0.06 -0.04 -0.04 3.20 3.19 3k94A1 HIS 108 HD2 0.02 0.00 -0.08 -0.04 6.97 6.87 3k94A1 HIS 108 HE1 0.01 0.01 0.02 -0.04 7.75 7.75 3k94A1 LEU 109 H 0.08 0.19 -0.09 -0.55 8.37 8.01 3k94A1 LEU 109 HA -0.05 0.26 0.46 -0.75 4.35 4.26 3k94A1 LEU 109 HB2 -0.08 -0.04 0.14 -0.04 1.64 1.62 3k94A1 LEU 109 HB3 -0.13 0.01 0.16 -0.04 1.64 1.63 3k94A1 LEU 109 HG -0.56 0.02 -0.37 -0.04 1.64 0.69 3k94A1 LEU 109 HD13 -0.17 -0.01 -0.02 -0.04 0.93 0.68 3k94A1 LEU 109 HD23 -0.37 -0.02 -0.03 -0.04 0.89 0.42 3k94A1 PHE 110 H 0.17 0.60 -0.08 -0.55 8.34 8.48 3k94A1 PHE 110 HA -0.01 0.06 0.38 -0.75 4.62 4.29 3k94A1 PHE 110 HB2 -0.01 0.01 0.12 -0.04 3.15 3.23 3k94A1 PHE 110 HB3 -0.01 0.00 0.01 -0.04 3.06 3.02 3k94A1 PHE 110 HD2 -0.02 0.13 0.01 -0.04 7.28 7.36 3k94A1 PHE 110 HE2 -0.03 -0.00 -0.02 -0.04 7.38 7.29 3k94A1 PHE 110 HZ -0.03 0.01 -0.03 -0.04 7.32 7.23 3k94A1 GLY 111 H 0.14 0.48 -0.20 -0.55 8.43 8.30 3k94A1 GLY 111 HA2 0.06 -0.00 0.49 -0.51 4.01 4.05 3k94A1 GLY 111 HA3 0.07 0.06 0.33 -0.51 4.01 3.97 3k94A1 ASN 112 H 0.02 0.65 -0.15 -0.55 8.53 8.51 3k94A1 ASN 112 HA -0.01 -0.02 0.52 -0.75 4.76 4.50 3k94A1 ASN 112 HB2 -0.04 0.18 0.19 -0.04 2.88 3.16 3k94A1 ASN 112 HB3 -0.05 -0.04 0.01 -0.04 2.79 2.67 3k94A1 ASN 112 HD21 -0.04 -0.15 -0.03 -0.04 7.03 6.76 3k94A1 ASN 112 HD22 -0.03 0.22 0.00 -0.04 7.74 7.90 3k94A1 VAL 113 H -0.05 0.48 -0.16 -0.55 8.24 7.96 3k94A1 VAL 113 HA -0.06 0.06 0.46 -0.75 4.13 3.83 3k94A1 VAL 113 HB -0.04 0.08 0.13 -0.04 2.12 2.25 3k94A1 VAL 113 HG13 -0.04 -0.00 -0.14 -0.04 0.97 0.75 3k94A1 VAL 113 HG23 -0.17 0.03 -0.05 -0.04 0.95 0.73 3k94A1 GLU 114 H 0.02 0.45 -0.16 -0.55 8.60 8.36 3k94A1 GLU 114 HA -0.01 0.02 0.44 -0.75 4.29 3.98 3k94A1 GLU 114 HB2 0.01 0.14 0.15 -0.04 2.09 2.35 3k94A1 GLU 114 HB3 -0.01 -0.06 0.04 -0.04 1.99 1.92 3k94A1 GLU 114 HG2 0.05 0.24 0.08 -0.04 2.34 2.68 3k94A1 GLU 114 HG3 0.03 -0.08 0.01 -0.04 2.34 2.26 3k94A1 LEU 115 H -0.01 0.40 -0.26 -0.55 8.37 7.95 3k94A1 LEU 115 HA -0.05 -0.01 0.50 -0.75 4.35 4.04 3k94A1 LEU 115 HB2 0.01 0.23 0.19 -0.04 1.64 2.03 3k94A1 LEU 115 HB3 0.08 -0.00 -0.05 -0.04 1.64 1.62 3k94A1 LEU 115 HG 0.01 0.04 0.05 -0.04 1.64 1.70 3k94A1 LEU 115 HD13 0.00 -0.02 0.02 -0.04 0.93 0.89 3k94A1 LEU 115 HD23 0.05 -0.02 0.02 -0.04 0.89 0.90 3k94A1 LEU 116 H -0.01 0.48 -0.14 -0.55 8.37 8.15 3k94A1 LEU 116 HA 0.03 0.07 0.28 -0.75 4.35 3.98 3k94A1 LEU 116 HB2 -0.05 0.05 0.13 -0.04 1.64 1.73 3k94A1 LEU 116 HB3 -0.06 -0.02 -0.10 -0.04 1.64 1.42 3k94A1 LEU 116 HG -0.05 0.09 -0.05 -0.04 1.64 1.58 3k94A1 LEU 116 HD13 -0.04 -0.01 -0.13 -0.04 0.93 0.71 3k94A1 LEU 116 HD23 -0.10 -0.05 -0.12 -0.04 0.89 0.58 3k94A1 LEU 117 H -0.03 0.32 -0.47 -0.55 8.37 7.64 3k94A1 LEU 117 HA -0.02 0.04 0.30 -0.75 4.35 3.91 3k94A1 LEU 117 HB2 -0.03 0.08 0.12 -0.04 1.64 1.77 3k94A1 LEU 117 HB3 -0.03 -0.08 -0.05 -0.04 1.64 1.44 3k94A1 LEU 117 HG -0.03 0.20 -0.05 -0.04 1.64 1.73 3k94A1 LEU 117 HD13 -0.01 -0.04 -0.10 -0.04 0.93 0.74 3k94A1 LEU 117 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.72 3k94A1 LYS 118 H -0.10 0.60 -0.03 -0.55 8.42 8.33 3k94A1 LYS 118 HA -0.15 -0.05 0.49 -0.75 4.32 3.86 3k94A1 LYS 118 HB2 -0.20 -0.06 0.14 -0.04 1.87 1.71 3k94A1 LYS 118 HB3 -0.37 0.13 0.19 -0.04 1.79 1.70 3k94A1 LYS 118 HG2 -0.98 0.04 -0.20 -0.04 1.46 0.28 3k94A1 LYS 118 HG3 -0.31 -0.07 0.06 -0.04 1.46 1.10 3k94A1 LYS 118 HD2 -0.21 -0.05 0.00 -0.04 1.69 1.39 3k94A1 LYS 118 HD3 -0.43 0.01 -0.01 -0.04 1.68 1.21 3k94A1 LYS 118 HE2 -0.37 0.03 -0.05 -0.04 2.99 2.56 3k94A1 LYS 118 HE3 -0.18 -0.04 -0.01 -0.04 2.99 2.72 3k94A1 TYR 119 H -0.05 0.47 -0.50 -0.55 8.29 7.66 3k94A1 TYR 119 HA -0.02 0.07 0.73 -0.75 4.56 4.58 3k94A1 TYR 119 HB2 -0.04 0.11 0.04 -0.04 3.06 3.13 3k94A1 TYR 119 HB3 -0.04 -0.04 0.13 -0.04 2.98 2.99 3k94A1 TYR 119 HD2 -0.04 0.03 -0.09 -0.04 7.15 7.01 3k94A1 TYR 119 HE2 -0.03 -0.05 -0.10 -0.04 6.85 6.62 3k94A1 ALA 120 H 0.02 0.33 -0.39 -0.55 8.40 7.82 3k94A1 ALA 120 HA -0.00 0.23 0.28 -0.75 4.34 4.09 3k94A1 ALA 120 HB3 0.02 -0.05 0.00 -0.04 1.41 1.35 3k94A1 ASP 121 H 0.06 0.04 -0.28 -0.55 8.40 7.67 3k94A1 ASP 121 HA 0.06 0.09 0.59 -0.75 4.63 4.62 3k94A1 ASP 121 HB2 0.04 -0.01 0.13 -0.04 2.71 2.83 3k94A1 ASP 121 HB3 0.04 -0.06 0.08 -0.04 2.70 2.72 3k94A1 ARG 122 H 0.04 0.50 -0.37 -0.55 8.46 8.08 3k94A1 ARG 122 HA -0.00 0.14 0.75 -0.75 4.34 4.47 3k94A1 ARG 122 HB2 -0.03 0.06 -0.06 -0.04 1.90 1.83 3k94A1 ARG 122 HB3 -0.07 0.04 -0.01 -0.04 1.80 1.72 3k94A1 ARG 122 HG2 0.08 -0.15 -0.09 -0.04 1.67 1.47 3k94A1 ARG 122 HG3 -0.08 -0.05 -0.02 -0.04 1.67 1.48 3k94A1 ARG 122 HD2 -0.07 0.08 -0.02 -0.04 3.22 3.17 3k94A1 ARG 122 HD3 -0.00 -0.00 -0.27 -0.04 3.22 2.90 3k94A1 PRO 123 HA -0.01 0.05 0.53 -0.51 4.44 4.50 3k94A1 PRO 123 HB2 -0.01 0.10 0.30 -0.04 2.28 2.63 3k94A1 PRO 123 HB3 0.02 -0.06 0.15 -0.04 2.02 2.09 3k94A1 PRO 123 HG2 -0.02 0.14 0.14 -0.04 2.03 2.24 3k94A1 PRO 123 HG3 0.01 -0.05 0.13 -0.04 2.03 2.08 3k94A1 PRO 123 HD2 -0.05 0.10 0.06 -0.04 3.68 3.75 3k94A1 PRO 123 HD3 -0.02 0.05 0.26 -0.04 3.65 3.89 3k94A1 ILE 124 H -0.06 0.30 0.32 -0.55 8.25 8.27 3k94A1 ILE 124 HA -0.06 0.51 1.01 -0.75 4.18 4.89 3k94A1 ILE 124 HB -0.05 -0.03 0.05 -0.04 1.89 1.81 3k94A1 ILE 124 HG12 -0.09 0.05 -0.23 -0.04 1.49 1.19 3k94A1 ILE 124 HG13 -0.05 -0.03 -0.74 -0.04 1.21 0.34 3k94A1 ILE 124 HG23 -0.07 -0.05 -0.18 -0.04 0.93 0.59 3k94A1 ILE 124 HD13 -0.04 -0.03 -0.11 -0.04 0.88 0.66 3k94A1 GLU 125 H -0.10 0.68 0.45 -0.55 8.60 9.09 3k94A1 GLU 125 HA -0.11 0.28 1.08 -0.75 4.29 4.79 3k94A1 GLU 125 HB2 -0.14 -0.06 0.06 -0.04 2.09 1.90 3k94A1 GLU 125 HB3 -0.13 -0.03 -0.04 -0.04 1.99 1.75 3k94A1 GLU 125 HG2 -0.04 0.03 -0.13 -0.04 2.34 2.16 3k94A1 GLU 125 HG3 -0.03 0.06 -0.26 -0.04 2.34 2.06 3k94A1 ILE 126 H -0.14 0.71 0.34 -0.55 8.25 8.62 3k94A1 ILE 126 HA -0.21 0.16 0.96 -0.75 4.18 4.34 3k94A1 ILE 126 HB -0.13 0.01 0.17 -0.04 1.89 1.90 3k94A1 ILE 126 HG12 -0.12 0.00 0.04 -0.04 1.49 1.37 3k94A1 ILE 126 HG13 -0.11 0.08 -0.10 -0.04 1.21 1.03 3k94A1 ILE 126 HG23 -0.13 -0.03 -0.22 -0.04 0.93 0.52 3k94A1 ILE 126 HD13 -0.10 -0.01 -0.17 -0.04 0.88 0.56 3k94A1 VAL 127 H -0.34 0.65 0.26 -0.55 8.24 8.26 3k94A1 VAL 127 HA -0.16 0.34 1.21 -0.75 4.13 4.77 3k94A1 VAL 127 HB -0.83 -0.05 -0.02 -0.04 2.12 1.18 3k94A1 VAL 127 HG13 -0.06 0.01 -0.08 -0.04 0.97 0.80 3k94A1 VAL 127 HG23 -0.29 0.00 -0.25 -0.04 0.95 0.37 3k94A1 ASP 128 H -0.03 0.59 0.37 -0.55 8.40 8.79 3k94A1 ASP 128 HA 0.06 0.15 0.50 -0.75 4.63 4.58 3k94A1 ASP 128 HB2 0.02 0.25 0.25 -0.04 2.71 3.20 3k94A1 ASP 128 HB3 -0.01 -0.06 -0.03 -0.04 2.70 2.56 3k94A1 ARG 129 H 0.05 0.64 0.21 -0.55 8.46 8.81 3k94A1 ARG 129 HA 0.09 0.04 0.21 -0.75 4.34 3.92 3k94A1 ARG 129 HB2 0.03 -0.03 0.06 -0.04 1.90 1.92 3k94A1 ARG 129 HB3 0.04 0.16 -0.24 -0.04 1.80 1.72 3k94A1 ARG 129 HG2 0.03 0.00 0.11 -0.04 1.67 1.77 3k94A1 ARG 129 HG3 0.03 -0.04 -0.18 -0.04 1.67 1.45 3k94A1 ARG 129 HD2 0.02 -0.05 -0.02 -0.04 3.22 3.12 3k94A1 ARG 129 HD3 0.02 0.32 0.06 -0.04 3.22 3.58 3k94A1 GLN 130 H 0.06 -0.07 -0.49 -0.55 8.47 7.43 3k94A1 GLN 130 HA 0.14 0.27 1.00 -0.75 4.36 5.02 3k94A1 GLN 130 HB2 0.04 -0.08 -0.02 -0.04 2.15 2.05 3k94A1 GLN 130 HB3 0.08 0.07 0.26 -0.04 2.02 2.38 3k94A1 GLN 130 HG2 0.06 0.08 -0.04 -0.04 2.40 2.46 3k94A1 GLN 130 HG3 0.04 -0.08 -0.26 -0.04 2.39 2.05 3k94A1 GLN 130 HE21 0.03 -0.13 0.09 -0.04 6.97 6.93 3k94A1 GLN 130 HE22 0.06 0.55 0.31 -0.04 7.69 8.57 3k94A1 ASN 131 H 0.08 0.38 0.07 -0.55 8.53 8.51 3k94A1 ASN 131 HA -0.09 0.39 1.14 -0.75 4.76 5.44 3k94A1 ASN 131 HB2 -0.05 -0.16 -0.06 -0.04 2.88 2.56 3k94A1 ASN 131 HB3 -0.10 0.09 -0.11 -0.04 2.79 2.63 3k94A1 ASN 131 HD21 -0.01 0.02 -0.16 -0.04 7.03 6.84 3k94A1 ASN 131 HD22 -0.01 -0.15 -0.19 -0.04 7.74 7.36 3k94A1 VAL 132 H -0.35 0.76 0.35 -0.55 8.24 8.46 3k94A1 VAL 132 HA -0.17 0.29 0.77 -0.75 4.13 4.26 3k94A1 VAL 132 HB -0.39 -0.04 0.19 -0.04 2.12 1.83 3k94A1 VAL 132 HG13 -0.11 0.00 -0.10 -0.04 0.97 0.72 3k94A1 VAL 132 HG23 -0.23 -0.02 -0.10 -0.04 0.95 0.56 3k94A1 LEU 133 H -0.14 0.73 0.31 -0.55 8.37 8.72 3k94A1 LEU 133 HA -0.12 0.20 1.03 -0.75 4.35 4.69 3k94A1 LEU 133 HB2 -0.13 -0.06 -0.06 -0.04 1.64 1.35 3k94A1 LEU 133 HB3 -0.13 -0.07 0.13 -0.04 1.64 1.53 3k94A1 LEU 133 HG -0.11 0.14 -0.04 -0.04 1.64 1.59 3k94A1 LEU 133 HD13 -0.14 -0.03 -0.08 -0.04 0.93 0.64 3k94A1 LEU 133 HD23 -0.11 -0.00 -0.36 -0.04 0.89 0.38 3k94A1 THR 134 H -0.07 0.31 0.27 -0.55 8.28 8.24 3k94A1 THR 134 HA -0.13 0.23 1.02 -0.75 4.39 4.75 3k94A1 THR 134 HB -0.32 0.12 0.11 -0.04 4.32 4.19 3k94A1 THR 134 HG23 -0.03 0.03 -0.11 -0.04 1.22 1.08 3k94A1 VAL 135 H -0.30 0.34 0.24 -0.55 8.24 7.97 3k94A1 VAL 135 HA -0.09 0.28 0.88 -0.75 4.13 4.45 3k94A1 VAL 135 HB -0.05 -0.09 0.02 -0.04 2.12 1.96 3k94A1 VAL 135 HG13 -0.08 -0.01 -0.27 -0.04 0.97 0.57 3k94A1 VAL 135 HG23 -0.08 -0.01 -0.27 -0.04 0.95 0.55 3k94A1 HIS 136 H 0.10 0.26 0.20 -0.55 8.41 8.42 3k94A1 HIS 136 HA 0.04 0.28 0.97 -0.75 4.63 5.17 3k94A1 HIS 136 HB2 0.30 -0.08 -0.05 -0.04 3.26 3.39 3k94A1 HIS 136 HB3 -0.15 0.09 -0.10 -0.04 3.20 3.01 3k94A1 HIS 136 HD2 0.07 0.13 -0.15 -0.04 6.97 6.98 3k94A1 HIS 136 HE1 0.02 -0.01 -0.09 -0.04 7.75 7.62 3k94A1 LEU 137 H 0.25 0.23 0.12 -0.55 8.37 8.43 3k94A1 LEU 137 HA 0.29 0.15 0.82 -0.75 4.35 4.85 3k94A1 LEU 137 HB2 0.13 0.05 0.02 -0.04 1.64 1.80 3k94A1 LEU 137 HB3 0.10 0.00 0.13 -0.04 1.64 1.83 3k94A1 LEU 137 HG 0.10 0.06 -0.20 -0.04 1.64 1.55 3k94A1 LEU 137 HD13 0.06 -0.01 -0.05 -0.04 0.93 0.88 3k94A1 LEU 137 HD23 0.09 -0.01 -0.03 -0.04 0.89 0.90 3k94A1 PRO 138 HA -1.14 0.03 0.21 -0.51 4.44 3.04 3k94A1 PRO 138 HB2 -0.10 -0.03 0.04 -0.04 2.28 2.15 3k94A1 PRO 138 HB3 -0.14 0.01 -0.14 -0.04 2.02 1.70 3k94A1 PRO 138 HG2 0.04 -0.03 0.05 -0.04 2.03 2.05 3k94A1 PRO 138 HG3 0.15 -0.10 -0.23 -0.04 2.03 1.81 3k94A1 PRO 138 HD2 0.05 0.04 0.18 -0.04 3.68 3.91 3k94A1 PRO 138 HD3 0.18 0.31 0.28 -0.04 3.65 4.38 3k94A1 GLY 139 H -0.67 0.38 0.39 -0.55 8.43 7.98 3k94A1 GLY 139 HA2 -0.32 -0.03 0.38 -0.51 4.01 3.53 3k94A1 GLY 139 HA3 -0.53 0.15 0.48 -0.51 4.01 3.61 3k94A1 THR 140 H -0.55 0.23 0.19 -0.55 8.28 7.60 3k94A1 THR 140 HA -0.33 0.23 1.07 -0.75 4.39 4.60 3k94A1 THR 140 HB -0.24 -0.03 0.14 -0.04 4.32 4.16 3k94A1 THR 140 HG23 -0.13 -0.00 -0.15 -0.04 1.22 0.90 3k94A1 TYR 141 H -0.38 0.84 0.39 -0.55 8.29 8.59 3k94A1 TYR 141 HA -0.19 0.15 0.96 -0.75 4.56 4.73 3k94A1 TYR 141 HB2 -1.68 -0.04 0.01 -0.04 3.06 1.32 3k94A1 TYR 141 HB3 -0.30 0.09 -0.05 -0.04 2.98 2.67 3k94A1 TYR 141 HD2 -0.44 0.03 -0.13 -0.04 7.15 6.57 3k94A1 TYR 141 HE2 -0.09 0.07 -0.14 -0.04 6.85 6.64 3k94A1 THR 142 H 0.07 0.17 0.20 -0.55 8.28 8.17 3k94A1 THR 142 HA 0.11 0.24 1.04 -0.75 4.39 5.03 3k94A1 THR 142 HB 0.07 -0.02 0.15 -0.04 4.32 4.48 3k94A1 THR 142 HG23 0.08 -0.00 -0.09 -0.04 1.22 1.16 3k94A1 VAL 143 H 0.20 0.73 0.25 -0.55 8.24 8.87 3k94A1 VAL 143 HA 0.20 0.25 0.69 -0.75 4.13 4.51 3k94A1 VAL 143 HB 0.27 -0.08 -0.05 -0.04 2.12 2.22 3k94A1 VAL 143 HG13 0.16 0.02 -0.06 -0.04 0.97 1.05 3k94A1 VAL 143 HG23 0.56 0.01 -0.30 -0.04 0.95 1.18 3k94A1 TYR 145 HA -0.01 -0.08 0.19 -0.75 4.56 3.90 3k94A1 TYR 145 HB2 -0.03 0.16 0.17 -0.04 3.06 3.32 3k94A1 TYR 145 HB3 -0.01 -0.08 0.15 -0.04 2.98 2.99 3k94A1 TYR 145 HD2 -0.04 0.04 -0.17 -0.04 7.15 6.95 3k94A1 TYR 145 HE2 -0.04 -0.02 -0.09 -0.04 6.85 6.66 3k94A1 ASP 146 H -0.55 0.27 0.07 -0.55 8.40 7.65 3k94A1 ASP 146 HA -0.07 0.14 0.87 -0.75 4.63 4.81 3k94A1 ASP 146 HB2 0.05 0.12 -0.11 -0.04 2.71 2.73 3k94A1 ASP 146 HB3 0.08 0.02 0.10 -0.04 2.70 2.86 3k94A1 ALA 147 H -0.10 0.20 0.08 -0.55 8.40 8.04 3k94A1 ALA 147 HA -0.22 0.08 0.22 -0.75 4.34 3.67 3k94A1 ALA 147 HB3 -0.01 0.01 0.05 -0.04 1.41 1.43 3k94A1 ARG 148 H -0.29 0.03 -0.37 -0.55 8.46 7.29 3k94A1 ARG 148 HA -0.34 0.06 0.33 -0.75 4.34 3.64 3k94A1 ARG 148 HB2 -0.93 0.01 -0.08 -0.04 1.90 0.86 3k94A1 ARG 148 HB3 -1.11 0.04 -0.05 -0.04 1.80 0.64 3k94A1 ARG 148 HG2 -0.25 0.01 -0.01 -0.04 1.67 1.37 3k94A1 ARG 148 HG3 -0.22 -0.08 -0.02 -0.04 1.67 1.32 3k94A1 ARG 148 HD2 -0.08 0.02 -0.05 -0.04 3.22 3.07 3k94A1 ARG 148 HD3 -0.12 0.03 -0.07 -0.04 3.22 3.02 3k94A1 TYR 149 H -0.28 0.54 -0.45 -0.55 8.29 7.54 3k94A1 TYR 149 HA -0.09 0.11 0.85 -0.75 4.56 4.68 3k94A1 TYR 149 HB2 -0.10 -0.01 0.06 -0.04 3.06 2.97 3k94A1 TYR 149 HB3 -0.05 0.04 -0.10 -0.04 2.98 2.83 3k94A1 TYR 149 HD2 -0.03 -0.01 -0.29 -0.04 7.15 6.78 3k94A1 TYR 149 HE2 0.03 -0.02 -0.28 -0.04 6.85 6.54 3k94A1 CYS 150 H -0.21 0.12 0.28 -0.55 8.50 8.14 3k94A1 CYS 150 HA -0.20 0.23 0.83 -0.75 4.58 4.69 3k94A1 CYS 150 HB2 -0.26 -0.01 0.19 -0.04 2.97 2.85 3k94A1 CYS 150 HB3 -0.23 0.01 0.07 -0.04 2.97 2.77 3k94A1 TYR 151 H -0.06 0.49 0.15 -0.55 8.29 8.32 3k94A1 TYR 151 HA 0.04 0.30 1.16 -0.75 4.56 5.31 3k94A1 TYR 151 HB2 0.01 -0.06 -0.02 -0.04 3.06 2.95 3k94A1 TYR 151 HB3 0.02 0.02 0.07 -0.04 2.98 3.06 3k94A1 TYR 151 HD2 0.04 0.08 -0.23 -0.04 7.15 7.00 3k94A1 TYR 151 HE2 0.03 -0.10 -0.11 -0.04 6.85 6.63 3k94A1 VAL 152 H 0.16 0.60 0.20 -0.55 8.24 8.65 3k94A1 VAL 152 HA -0.06 0.28 0.99 -0.75 4.13 4.59 3k94A1 VAL 152 HB 0.26 -0.16 -0.15 -0.04 2.12 2.02 3k94A1 VAL 152 HG13 -0.19 0.02 -0.29 -0.04 0.97 0.48 3k94A1 VAL 152 HG23 0.10 -0.01 -0.26 -0.04 0.95 0.73 3k94A1 SER 153 H -0.24 0.90 0.30 -0.55 8.46 8.87 3k94A1 SER 153 HA -0.11 0.34 1.15 -0.75 4.49 5.12 3k94A1 SER 153 HB2 -0.13 0.02 0.02 -0.04 3.95 3.82 3k94A1 SER 153 HB3 -0.09 0.05 -0.07 -0.04 3.93 3.78 3k94A1 TYR 154 H -0.01 0.58 0.26 -0.55 8.29 8.57 3k94A1 TYR 154 HA -0.19 0.17 0.95 -0.75 4.56 4.74 3k94A1 TYR 154 HB2 -0.16 0.00 0.03 -0.04 3.06 2.89 3k94A1 TYR 154 HB3 -0.41 -0.07 -0.11 -0.04 2.98 2.34 3k94A1 TYR 154 HD2 -0.20 0.02 -0.19 -0.04 7.15 6.74 3k94A1 TYR 154 HE2 -1.03 -0.03 -0.24 -0.04 6.85 5.51 3k94A1 ILE 155 H -0.09 0.21 0.17 -0.55 8.25 7.99 3k94A1 ILE 155 HA -0.10 0.26 0.80 -0.75 4.18 4.39 3k94A1 ILE 155 HB -0.07 -0.07 0.04 -0.04 1.89 1.75 3k94A1 ILE 155 HG12 -0.06 0.18 0.12 -0.04 1.49 1.69 3k94A1 ILE 155 HG13 -0.08 -0.10 -0.56 -0.04 1.21 0.43 3k94A1 ILE 155 HG23 -0.05 0.06 -0.08 -0.04 0.93 0.82 3k94A1 ILE 155 HD13 -0.05 -0.03 -0.08 -0.04 0.88 0.68 3k94A1 PRO 156 HA -0.20 0.03 0.55 -0.51 4.44 4.32 3k94A1 PRO 156 HB2 -0.11 0.20 -0.16 -0.04 2.28 2.17 3k94A1 PRO 156 HB3 -0.19 -0.08 -0.09 -0.04 2.02 1.62 3k94A1 PRO 156 HG2 -0.09 -0.02 0.07 -0.04 2.03 1.95 3k94A1 PRO 156 HG3 -0.12 -0.00 -0.11 -0.04 2.03 1.76 3k94A1 PRO 156 HD2 -0.10 0.20 0.16 -0.04 3.68 3.90 3k94A1 PRO 156 HD3 -0.16 0.12 -0.05 -0.04 3.65 3.52 3k94A1 VAL 157 H -0.10 0.53 0.40 -0.55 8.24 8.52 3k94A1 VAL 157 HA -0.04 0.16 0.84 -0.75 4.13 4.33 3k94A1 VAL 157 HB -0.04 -0.04 0.03 -0.04 2.12 2.03 3k94A1 VAL 157 HG13 -0.02 -0.02 -0.12 -0.04 0.97 0.78 3k94A1 VAL 157 HG23 -0.04 0.03 -0.09 -0.04 0.95 0.80 3k94A1 SER 158 H -0.05 0.14 0.25 -0.55 8.46 8.25 3k94A1 SER 158 HA -0.02 0.10 0.60 -0.75 4.49 4.43 3k94A1 SER 158 HB2 -0.01 -0.07 0.21 -0.04 3.95 4.04 3k94A1 SER 158 HB3 -0.00 0.03 0.19 -0.04 3.93 4.11 3k94A1 GLU 159 H -0.01 0.09 0.17 -0.55 8.60 8.30 3k94A1 GLU 159 HA -0.03 0.10 0.40 -0.75 4.29 4.01 3k94A1 GLU 159 HB2 -0.01 0.00 0.17 -0.04 2.09 2.21 3k94A1 GLU 159 HB3 -0.00 -0.04 0.11 -0.04 1.99 2.02 3k94A1 GLU 159 HG2 0.01 -0.02 -0.01 -0.04 2.34 2.28 3k94A1 GLU 159 HG3 -0.01 0.02 0.07 -0.04 2.34 2.38 3k94A1 THR 160 H -0.03 0.08 -0.04 -0.55 8.28 7.75 3k94A1 THR 160 HA -0.13 0.39 1.02 -0.75 4.39 4.91 3k94A1 THR 160 HB -0.20 0.05 -0.00 -0.04 4.32 4.13 3k94A1 THR 160 HG23 0.06 -0.02 -0.15 -0.04 1.22 1.07 3k94A1 VAL 161 H -0.25 0.60 0.27 -0.55 8.24 8.32 3k94A1 VAL 161 HA -0.04 0.30 0.82 -0.75 4.13 4.45 3k94A1 VAL 161 HB -0.28 -0.03 0.06 -0.04 2.12 1.83 3k94A1 VAL 161 HG13 -0.29 0.01 -0.21 -0.04 0.97 0.44 3k94A1 VAL 161 HG23 -0.25 -0.02 -0.19 -0.04 0.95 0.45 3k94A1 ALA 162 H 0.11 0.45 0.23 -0.55 8.40 8.65 3k94A1 ALA 162 HA 0.05 0.17 0.78 -0.75 4.34 4.58 3k94A1 ALA 162 HB3 0.13 0.00 0.00 -0.04 1.41 1.50 3k94A1 GLU 163 H 0.15 0.23 0.10 -0.55 8.60 8.54 3k94A1 GLU 163 HA 0.11 0.05 0.32 -0.75 4.29 4.00 3k94A1 GLU 163 HB2 0.10 -0.04 -0.17 -0.04 2.09 1.94 3k94A1 GLU 163 HB3 0.07 0.04 0.17 -0.04 1.99 2.22 3k94A1 GLU 163 HG2 0.06 0.06 0.03 -0.04 2.34 2.44 3k94A1 GLU 163 HG3 0.09 -0.05 -0.06 -0.04 2.34 2.28 3k94A1 PHE 164 H 0.22 0.11 -0.15 -0.55 8.34 7.97 3k94A1 PHE 164 HA 0.10 0.40 0.76 -0.75 4.62 5.13 3k94A1 PHE 164 HB2 -0.04 -0.03 -0.11 -0.04 3.15 2.93 3k94A1 PHE 164 HB3 -0.04 -0.02 0.01 -0.04 3.06 2.97 3k94A1 PHE 164 HD2 -0.03 0.04 -0.13 -0.04 7.28 7.12 3k94A1 PHE 164 HE2 -0.27 0.02 -0.16 -0.04 7.38 6.92 3k94A1 PHE 164 HZ -1.45 0.04 -0.17 -0.04 7.32 5.69 3k94A1 THR 165 H -0.26 0.61 0.36 -0.55 8.28 8.44 3k94A1 THR 165 HA -0.28 0.17 0.76 -0.75 4.39 4.27 3k94A1 THR 165 HB -0.08 0.02 0.04 -0.04 4.32 4.26 3k94A1 THR 165 HG23 -0.07 0.03 -0.03 -0.04 1.22 1.11 3k94A1 LEU 166 H -0.26 0.65 0.37 -0.55 8.37 8.58 3k94A1 LEU 166 HA -0.22 0.37 1.12 -0.75 4.35 4.86 3k94A1 LEU 166 HB2 -0.21 -0.21 0.20 -0.04 1.64 1.37 3k94A1 LEU 166 HB3 -0.36 -0.02 -0.01 -0.04 1.64 1.21 3k94A1 LEU 166 HG -0.85 -0.07 -0.18 -0.04 1.64 0.50 3k94A1 LEU 166 HD13 -0.43 0.03 -0.10 -0.04 0.93 0.40 3k94A1 LEU 166 HD23 -0.96 0.04 -0.08 -0.04 0.89 -0.14 3k94A1 THR 167 H 0.20 0.69 0.35 -0.55 8.28 8.97 3k94A1 THR 167 HA 0.11 0.13 0.82 -0.75 4.39 4.70 3k94A1 THR 167 HB 0.05 0.00 0.10 -0.04 4.32 4.43 3k94A1 THR 167 HG23 0.02 0.03 -0.16 -0.04 1.22 1.06 3k94A1 GLY 168 H 0.11 0.18 0.13 -0.55 8.43 8.30 3k94A1 GLY 168 HA2 -0.01 0.04 0.29 -0.51 4.01 3.83 3k94A1 GLY 168 HA3 -0.04 0.21 0.74 -0.51 4.01 4.41 3k94A1 PHE 169 H 0.28 0.04 -0.11 -0.55 8.34 7.99 3k94A1 PHE 169 HA 0.02 0.21 0.97 -0.75 4.62 5.07 3k94A1 PHE 169 HB2 0.04 -0.02 -0.19 -0.04 3.15 2.93 3k94A1 PHE 169 HB3 0.05 -0.06 -0.07 -0.04 3.06 2.94 3k94A1 PHE 169 HD2 0.08 -0.14 -0.41 -0.04 7.28 6.77 3k94A1 PHE 169 HE2 0.15 0.06 -0.21 -0.04 7.38 7.35 3k94A1 PHE 169 HZ 0.25 0.03 -0.25 -0.04 7.32 7.31 3k94A1 LYS 170 H 0.05 0.62 0.32 -0.55 8.42 8.85 3k94A1 LYS 170 HA -0.10 0.05 0.35 -0.75 4.32 3.86 3k94A1 LYS 170 HB2 -0.18 0.04 0.09 -0.04 1.87 1.78 3k94A1 LYS 170 HB3 -0.38 -0.09 0.19 -0.04 1.79 1.46 3k94A1 LYS 170 HG2 -1.22 0.02 -0.24 -0.04 1.46 -0.02 3k94A1 LYS 170 HG3 -0.29 -0.02 0.04 -0.04 1.46 1.16 3k94A1 LYS 170 HD2 -0.17 0.02 -0.02 -0.04 1.69 1.48 3k94A1 LYS 170 HD3 -0.49 -0.00 -0.06 -0.04 1.68 1.09 3k94A1 LYS 170 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.87 3k94A1 LYS 170 HE3 -0.07 -0.01 -0.01 -0.04 2.99 2.86 3k94A1 TYR 171 H 0.04 0.05 -0.12 -0.55 8.29 7.70 3k94A1 TYR 171 HA 0.07 0.20 0.87 -0.75 4.56 4.94 3k94A1 TYR 171 HB2 0.08 0.03 0.17 -0.04 3.06 3.30 3k94A1 TYR 171 HB3 0.06 0.04 0.06 -0.04 2.98 3.09 3k94A1 TYR 171 HD2 0.08 0.14 0.03 -0.04 7.15 7.35 3k94A1 TYR 171 HE2 0.07 -0.02 -0.09 -0.04 6.85 6.76 3k94A1 PRO 172 HA 0.07 0.01 0.31 -0.51 4.44 4.32 3k94A1 PRO 172 HB2 0.04 -0.01 -0.06 -0.04 2.28 2.22 3k94A1 PRO 172 HB3 0.06 0.00 0.07 -0.04 2.02 2.11 3k94A1 PRO 172 HG2 0.06 -0.01 0.05 -0.04 2.03 2.09 3k94A1 PRO 172 HG3 0.07 0.12 0.00 -0.04 2.03 2.18 3k94A1 PRO 172 HD2 0.12 0.05 0.16 -0.04 3.68 3.97 3k94A1 PRO 172 HD3 0.13 0.31 0.15 -0.04 3.65 4.20 3k94A1 LEU 173 H -0.06 0.22 0.29 -0.55 8.37 8.27 3k94A1 LEU 173 HA -0.00 0.16 0.70 -0.75 4.35 4.46 3k94A1 LEU 173 HB2 -0.25 -0.11 0.02 -0.04 1.64 1.27 3k94A1 LEU 173 HB3 -0.05 0.08 -0.05 -0.04 1.64 1.58 3k94A1 LEU 173 HG 0.03 0.09 -0.38 -0.04 1.64 1.34 3k94A1 LEU 173 HD13 0.17 -0.00 -0.12 -0.04 0.93 0.94 3k94A1 LEU 173 HD23 0.05 0.04 0.04 -0.04 0.89 0.98 3k94A1 THR 174 H -0.01 0.27 0.11 -0.55 8.28 8.11 3k94A1 THR 174 HA -0.05 0.10 0.99 -0.75 4.39 4.67 3k94A1 THR 174 HB 0.00 0.00 0.09 -0.04 4.32 4.37 3k94A1 THR 174 HG23 -0.01 -0.00 -0.06 -0.04 1.22 1.11 3k94A1 ASN 175 H -0.02 0.16 -0.14 -0.55 8.53 7.98 3k94A1 ASN 175 HA 0.05 -0.03 0.03 -0.75 4.76 4.06 3k94A1 ASN 175 HB2 0.02 -0.02 -0.11 -0.04 2.88 2.72 3k94A1 ASN 175 HB3 0.02 0.14 -0.07 -0.04 2.79 2.84 3k94A1 ASN 175 HD21 0.03 -0.03 0.02 -0.04 7.03 7.01 3k94A1 ASN 175 HD22 0.02 0.01 0.00 -0.04 7.74 7.73 3k94A1 HIS 177 HA 0.05 -0.13 0.36 -0.75 4.63 4.15 3k94A1 HIS 177 HB2 0.03 -0.01 0.14 -0.04 3.26 3.38 3k94A1 HIS 177 HB3 0.02 0.00 0.11 -0.04 3.20 3.29 3k94A1 HIS 177 HD2 0.03 -0.11 0.00 -0.04 6.97 6.85 3k94A1 HIS 177 HE1 0.00 -0.00 -0.10 -0.04 7.75 7.61 3k94A1 ILE 178 H -0.42 0.49 0.30 -0.55 8.25 8.07 3k94A1 ILE 178 HA -0.08 0.18 0.93 -0.75 4.18 4.45 3k94A1 ILE 178 HB -0.24 -0.10 0.19 -0.04 1.89 1.70 3k94A1 ILE 178 HG12 -0.06 -0.06 -0.11 -0.04 1.49 1.23 3k94A1 ILE 178 HG13 -0.34 0.01 -0.10 -0.04 1.21 0.74 3k94A1 ILE 178 HG23 -0.18 0.00 -0.16 -0.04 0.93 0.55 3k94A1 ILE 178 HD13 0.01 0.07 -0.15 -0.04 0.88 0.77 3k94A1 SER 179 H -0.06 0.19 0.20 -0.55 8.46 8.25 3k94A1 SER 179 HA -0.08 0.30 1.17 -0.75 4.49 5.13 3k94A1 SER 179 HB2 0.01 -0.09 0.12 -0.04 3.95 3.95 3k94A1 SER 179 HB3 0.01 0.10 0.06 -0.04 3.93 4.05 3k94A1 ARG 180 H -0.06 0.77 0.31 -0.55 8.46 8.93 3k94A1 ARG 180 HA -0.05 0.17 0.49 -0.75 4.34 4.20 3k94A1 ARG 180 HB2 -0.06 0.22 0.05 -0.04 1.90 2.08 3k94A1 ARG 180 HB3 -0.03 -0.11 0.11 -0.04 1.80 1.73 3k94A1 ARG 180 HG2 -0.03 -0.10 -0.11 -0.04 1.67 1.39 3k94A1 ARG 180 HG3 -0.05 0.11 0.03 -0.04 1.67 1.72 3k94A1 ARG 180 HD2 -0.04 0.18 -0.33 -0.04 3.22 2.99 3k94A1 ARG 180 HD3 -0.03 -0.14 -0.13 -0.04 3.22 2.88 3k94A1 GLY 181 H -0.03 0.25 0.04 -0.55 8.43 8.14 3k94A1 GLY 181 HA2 -0.02 -0.01 0.32 -0.51 4.01 3.79 3k94A1 GLY 181 HA3 -0.02 0.12 0.62 -0.51 4.01 4.22 3k94A1 SER 182 H -0.02 0.35 -0.70 -0.55 8.46 7.54 3k94A1 SER 182 HA -0.01 0.12 0.82 -0.75 4.49 4.67 3k94A1 SER 182 HB2 0.00 -0.03 -0.03 -0.04 3.95 3.85 3k94A1 SER 182 HB3 -0.00 0.05 0.07 -0.04 3.93 4.00 3k94A1 THR 183 H -0.03 0.79 0.25 -0.55 8.28 8.73 3k94A1 THR 183 HA -0.02 0.13 0.88 -0.75 4.39 4.62 3k94A1 THR 183 HB -0.06 -0.05 0.19 -0.04 4.32 4.36 3k94A1 THR 183 HG23 -0.05 0.01 -0.12 -0.04 1.22 1.03 3k94A1 LEU 184 H -0.03 0.17 -0.07 -0.55 8.37 7.90 3k94A1 LEU 184 HA -0.03 0.06 0.20 -0.75 4.35 3.83 3k94A1 LEU 184 HB2 -0.02 0.02 0.07 -0.04 1.64 1.67 3k94A1 LEU 184 HB3 -0.02 -0.00 0.04 -0.04 1.64 1.61 3k94A1 LEU 184 HG -0.02 0.04 -0.16 -0.04 1.64 1.46 3k94A1 LEU 184 HD13 -0.02 -0.01 -0.00 -0.04 0.93 0.86 3k94A1 LEU 184 HD23 -0.02 0.00 -0.16 -0.04 0.89 0.67 3k94A1 ILE 186 HA 0.03 -0.13 0.29 -0.75 4.18 3.62 3k94A1 ILE 186 HB 0.12 -0.02 0.17 -0.04 1.89 2.12 3k94A1 ILE 186 HG12 0.03 -0.05 0.03 -0.04 1.49 1.45 3k94A1 ILE 186 HG13 -0.03 0.05 -0.03 -0.04 1.21 1.16 3k94A1 ILE 186 HG23 0.19 -0.00 -0.15 -0.04 0.93 0.92 3k94A1 ILE 186 HD13 0.01 -0.01 -0.08 -0.04 0.88 0.75 3k94A1 SER 187 H 0.03 0.02 0.13 -0.55 8.46 8.08 3k94A1 SER 187 HA 0.06 0.13 0.72 -0.75 4.49 4.65 3k94A1 SER 187 HB2 0.02 -0.05 0.13 -0.04 3.95 4.01 3k94A1 SER 187 HB3 0.11 -0.00 -0.02 -0.04 3.93 3.98 3k94A1 ASN 188 H 0.17 0.23 0.27 -0.55 8.53 8.65 3k94A1 ASN 188 HA 0.39 0.00 0.48 -0.75 4.76 4.87 3k94A1 ASN 188 HB2 0.25 0.12 -0.47 -0.04 2.88 2.74 3k94A1 ASN 188 HB3 0.37 -0.01 -0.07 -0.04 2.79 3.04 3k94A1 ASN 188 HD21 0.21 0.47 0.10 -0.04 7.03 7.76 3k94A1 ASN 188 HD22 0.17 0.02 -0.10 -0.04 7.74 7.79 3k94A1 GLU 189 H 0.23 0.11 0.20 -0.55 8.60 8.59 3k94A1 GLU 189 HA 0.11 0.17 0.73 -0.75 4.29 4.55 3k94A1 GLU 189 HB2 0.08 0.09 -0.08 -0.04 2.09 2.14 3k94A1 GLU 189 HB3 -0.04 -0.14 0.05 -0.04 1.99 1.82 3k94A1 GLU 189 HG2 -0.02 0.08 -0.30 -0.04 2.34 2.05 3k94A1 GLU 189 HG3 -0.02 0.29 0.15 -0.04 2.34 2.72 3k94A1 LEU 190 H -0.03 0.25 0.05 -0.55 8.37 8.10 3k94A1 LEU 190 HA -0.63 0.06 0.66 -0.75 4.35 3.69 3k94A1 LEU 190 HB2 -0.33 -0.02 -0.03 -0.04 1.64 1.22 3k94A1 LEU 190 HB3 -0.09 0.03 0.11 -0.04 1.64 1.65 3k94A1 LEU 190 HG -0.08 0.09 -0.23 -0.04 1.64 1.38 3k94A1 LEU 190 HD13 -0.52 0.02 -0.19 -0.04 0.93 0.20 3k94A1 LEU 190 HD23 -0.00 0.01 -0.40 -0.04 0.89 0.46 3k94A1 ILE 191 H -0.19 0.64 0.37 -0.55 8.25 8.52 3k94A1 ILE 191 HA -0.03 0.20 0.84 -0.75 4.18 4.43 3k94A1 ILE 191 HB -0.05 -0.04 0.12 -0.04 1.89 1.88 3k94A1 ILE 191 HG12 -0.06 0.05 -0.39 -0.04 1.49 1.04 3k94A1 ILE 191 HG13 -0.05 -0.02 -0.31 -0.04 1.21 0.79 3k94A1 ILE 191 HG23 -0.06 0.01 -0.16 -0.04 0.93 0.68 3k94A1 ILE 191 HD13 -0.03 -0.02 -0.17 -0.04 0.88 0.63 3k94A1 GLN 192 H -0.10 0.22 -0.09 -0.55 8.47 7.95 3k94A1 GLN 192 HA -0.07 0.13 0.74 -0.75 4.36 4.40 3k94A1 GLN 192 HB2 -0.06 0.22 -0.03 -0.04 2.15 2.25 3k94A1 GLN 192 HB3 -0.04 -0.12 0.20 -0.04 2.02 2.02 3k94A1 GLN 192 HG2 -0.06 -0.06 -0.59 -0.04 2.40 1.65 3k94A1 GLN 192 HG3 -0.05 -0.10 0.06 -0.04 2.39 2.26 3k94A1 GLN 192 HE21 -0.03 -0.06 0.05 -0.04 6.97 6.90 3k94A1 GLN 192 HE22 -0.05 0.11 0.18 -0.04 7.69 7.89 3k94A1 SER 193 H -0.05 0.07 0.16 -0.55 8.46 8.09 3k94A1 SER 193 HA -0.04 0.11 0.45 -0.75 4.49 4.26 3k94A1 SER 193 HB2 -0.02 0.05 0.08 -0.04 3.95 4.02 3k94A1 SER 193 HB3 -0.07 -0.05 0.12 -0.04 3.93 3.89 3k94A1 SER 194 H -0.01 0.04 0.02 -0.55 8.46 7.97 3k94A1 SER 194 HA 0.04 0.45 0.82 -0.75 4.49 5.05 3k94A1 SER 194 HB2 0.05 0.05 0.08 -0.04 3.95 4.09 3k94A1 SER 194 HB3 0.03 0.00 -0.12 -0.04 3.93 3.81 3k94A1 GLY 195 H 0.06 0.69 0.30 -0.55 8.43 8.93 3k94A1 GLY 195 HA2 0.05 0.07 0.77 -0.51 4.01 4.38 3k94A1 GLY 195 HA3 -0.04 0.03 0.42 -0.51 4.01 3.91 3k94A1 THR 196 H 0.25 0.40 0.38 -0.55 8.28 8.76 3k94A1 THR 196 HA 0.22 0.32 1.11 -0.75 4.39 5.29 3k94A1 THR 196 HB 0.02 0.11 0.04 -0.04 4.32 4.44 3k94A1 THR 196 HG23 0.04 -0.02 -0.23 -0.04 1.22 0.97 3k94A1 PHE 197 H 0.12 0.57 0.33 -0.55 8.34 8.81 3k94A1 PHE 197 HA -0.16 0.35 0.73 -0.75 4.62 4.79 3k94A1 PHE 197 HB2 -0.22 -0.00 0.05 -0.04 3.15 2.94 3k94A1 PHE 197 HB3 -0.20 -0.01 -0.01 -0.04 3.06 2.80 3k94A1 PHE 197 HD2 0.28 -0.04 -0.23 -0.04 7.28 7.25 3k94A1 PHE 197 HE2 0.00 0.03 -0.22 -0.04 7.38 7.15 3k94A1 PHE 197 HZ -1.25 0.06 -0.17 -0.04 7.32 5.92 3k94A1 SER 198 H 0.03 0.44 0.36 -0.55 8.46 8.74 3k94A1 SER 198 HA -0.01 0.32 0.85 -0.75 4.49 4.89 3k94A1 SER 198 HB2 -0.11 0.09 0.17 -0.04 3.95 4.06 3k94A1 SER 198 HB3 -0.10 -0.08 -0.05 -0.04 3.93 3.67 3k94A1 PHE 199 H -0.23 0.55 0.37 -0.55 8.34 8.48 3k94A1 PHE 199 HA 0.11 0.36 0.39 -0.75 4.62 4.73 3k94A1 PHE 199 HB2 0.11 -0.00 -0.00 -0.04 3.15 3.22 3k94A1 PHE 199 HB3 0.32 0.02 -0.09 -0.04 3.06 3.26 3k94A1 PHE 199 HD2 0.22 -0.03 -0.48 -0.04 7.28 6.95 3k94A1 PHE 199 HE2 0.24 0.12 -0.41 -0.04 7.38 7.29 3k94A1 PHE 199 HZ 0.23 0.13 -0.69 -0.04 7.32 6.95 3k94A1 SER 200 H 0.19 0.57 0.21 -0.55 8.46 8.89 3k94A1 SER 200 HA -0.06 0.20 0.81 -0.75 4.49 4.69 3k94A1 SER 200 HB2 0.01 -0.01 0.04 -0.04 3.95 3.96 3k94A1 SER 200 HB3 0.02 0.02 -0.06 -0.04 3.93 3.87 3k94A1 GLU 201 H 0.21 0.13 0.21 -0.55 8.60 8.61 3k94A1 GLU 201 HA 0.10 0.23 0.75 -0.75 4.29 4.63 3k94A1 GLU 201 HB2 0.10 -0.12 -0.00 -0.04 2.09 2.02 3k94A1 GLU 201 HB3 0.08 0.02 0.09 -0.04 1.99 2.13 3k94A1 GLU 201 HG2 0.05 0.21 -0.09 -0.04 2.34 2.47 3k94A1 GLU 201 HG3 0.08 -0.13 -0.36 -0.04 2.34 1.89 3k94A1 GLY 202 H 0.12 0.16 0.20 -0.55 8.43 8.36 3k94A1 GLY 202 HA2 0.07 -0.02 0.40 -0.51 4.01 3.94 3k94A1 GLY 202 HA3 0.06 0.25 0.84 -0.51 4.01 4.66 3k94A1 ILE 203 H -0.01 0.12 0.25 -0.55 8.25 8.06 3k94A1 ILE 203 HA 0.19 0.43 0.95 -0.75 4.18 5.00 3k94A1 ILE 203 HB 0.01 -0.18 0.10 -0.04 1.89 1.78 3k94A1 ILE 203 HG12 0.10 0.19 -0.07 -0.04 1.49 1.67 3k94A1 ILE 203 HG13 0.06 -0.23 -0.42 -0.04 1.21 0.58 3k94A1 ILE 203 HG23 0.04 0.05 -0.08 -0.04 0.93 0.91 3k94A1 ILE 203 HD13 0.03 0.01 -0.05 -0.04 0.88 0.82 3k94A1 LEU 204 H 0.04 0.69 0.19 -0.55 8.37 8.75 3k94A1 LEU 204 HA -0.22 0.22 0.86 -0.75 4.35 4.46 3k94A1 LEU 204 HB2 -0.96 -0.07 -0.30 -0.04 1.64 0.27 3k94A1 LEU 204 HB3 -0.50 0.07 -0.07 -0.04 1.64 1.11 3k94A1 LEU 204 HG -0.12 0.07 -0.03 -0.04 1.64 1.52 3k94A1 LEU 204 HD13 -0.52 0.01 -0.31 -0.04 0.93 0.06 3k94A1 LEU 204 HD23 -0.36 -0.00 -0.19 -0.04 0.89 0.30 3k94A1 ILE 207 HA -0.15 0.05 0.43 -0.75 4.18 3.75 3k94A1 ILE 207 HB -0.13 -0.07 0.06 -0.04 1.89 1.71 3k94A1 ILE 207 HG12 -0.12 -0.05 0.02 -0.04 1.49 1.30 3k94A1 ILE 207 HG13 -0.13 0.06 0.05 -0.04 1.21 1.15 3k94A1 ILE 207 HG23 -0.10 -0.03 -0.26 -0.04 0.93 0.50 3k94A1 ILE 207 HD13 -0.10 -0.02 -0.07 -0.04 0.88 0.65 3k94A1 ARG 208 H -0.21 0.58 0.39 -0.55 8.46 8.66 3k94A1 ARG 208 HA -0.10 0.27 1.10 -0.75 4.34 4.85 3k94A1 ARG 208 HB2 -0.43 -0.09 0.20 -0.04 1.90 1.55 3k94A1 ARG 208 HB3 -0.17 0.03 0.11 -0.04 1.80 1.73 3k94A1 ARG 208 HG2 -0.10 0.00 -0.00 -0.04 1.67 1.53 3k94A1 ARG 208 HG3 -0.14 0.04 0.03 -0.04 1.67 1.56 3k94A1 ARG 208 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 3k94A1 ARG 208 HD3 -0.09 -0.03 0.00 -0.04 3.22 3.06 3k94A1 SER 209 H 0.08 0.56 0.29 -0.55 8.46 8.85 3k94A1 SER 209 HA 0.09 0.27 0.96 -0.75 4.49 5.06 3k94A1 SER 209 HB2 0.09 0.07 0.20 -0.04 3.95 4.27 3k94A1 SER 209 HB3 -0.00 -0.02 -0.26 -0.04 3.93 3.60 3k94A1 SER 210 H 0.21 0.56 0.41 -0.55 8.46 9.10 3k94A1 SER 210 HA 0.21 -0.05 0.84 -0.75 4.49 4.73 3k94A1 SER 210 HB2 0.02 -0.03 0.21 -0.04 3.95 4.11 3k94A1 SER 210 HB3 0.06 0.25 0.20 -0.04 3.93 4.40 3k94A1 ASP 211 H 0.22 0.20 0.25 -0.55 8.40 8.53 3k94A1 ASP 211 HA 0.08 0.19 0.47 -0.75 4.63 4.61 3k94A1 ASP 211 HB2 0.06 -0.09 0.22 -0.04 2.71 2.86 3k94A1 ASP 211 HB3 0.08 0.18 0.00 -0.04 2.70 2.93 3k94A1 SER 212 H 0.05 0.16 0.16 -0.55 8.46 8.28 3k94A1 SER 212 HA 0.03 0.18 0.33 -0.75 4.49 4.27 3k94A1 SER 212 HB2 0.02 0.05 0.15 -0.04 3.95 4.13 3k94A1 SER 212 HB3 0.02 0.02 0.13 -0.04 3.93 4.05 3k94A1 SER 213 H 0.12 -0.04 -0.51 -0.55 8.46 7.48 3k94A1 SER 213 HA 0.05 0.24 0.79 -0.75 4.49 4.81 3k94A1 SER 213 HB2 0.19 -0.02 -0.02 -0.04 3.95 4.06 3k94A1 SER 213 HB3 0.10 0.02 0.12 -0.04 3.93 4.13 3k94A1 CYS 214 H 0.04 0.40 -0.12 -0.55 8.50 8.26 3k94A1 CYS 214 HA -0.09 0.05 0.76 -0.75 4.58 4.54 3k94A1 CYS 214 HB2 -0.05 0.13 0.19 -0.04 2.97 3.20 3k94A1 CYS 214 HB3 -0.11 0.08 0.00 -0.04 2.97 2.90 3k94A1 LEU 215 H -0.03 0.12 0.06 -0.55 8.37 7.96 3k94A1 LEU 215 HA -0.01 0.19 0.40 -0.75 4.35 4.17 3k94A1 LEU 215 HB2 -0.00 0.04 0.00 -0.04 1.64 1.64 3k94A1 LEU 215 HB3 -0.00 0.01 0.09 -0.04 1.64 1.70 3k94A1 LEU 215 HG -0.00 0.00 0.03 -0.04 1.64 1.63 3k94A1 LEU 215 HD13 0.00 0.00 -0.01 -0.04 0.93 0.89 3k94A1 LEU 215 HD23 0.00 -0.01 0.01 -0.04 0.89 0.86