============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TRP 7 1.040 39.901 -23.056 11.365 -99.200 -91.000 TRP6 7 1.020 40.668 -24.076 9.378 -99.200 -91.000 TYR 11 0.840 31.911 -25.699 17.458 -99.200 -91.000 TYR 12 0.840 39.330 -28.035 12.840 -99.200 -91.000 TYR 15 0.840 37.281 -18.981 3.895 -99.200 -91.000 TYR 20 0.840 43.071 -12.638 10.768 -99.200 -91.000 PHE 30 1.000 27.247 -24.112 15.829 -99.200 -91.000 TYR 57 0.840 26.667 -12.866 4.430 -99.200 -91.000 PHE 60 1.000 22.662 -14.031 10.634 -99.200 -91.000 TRP 61 1.040 17.748 -14.898 11.157 -99.200 -91.000 TRP6 61 1.020 18.652 -15.526 13.249 -99.200 -91.000 TYR 64 0.840 22.194 -19.968 14.034 -99.200 -91.000 TYR 65 0.840 17.783 -21.442 12.577 -99.200 -91.000 TYR 75 0.840 27.879 -34.554 7.312 -99.200 -91.000 PHE 79 1.000 28.161 -17.797 3.934 -99.200 -91.000 PHE 82 1.000 25.717 -17.429 -4.222 -99.200 -91.000 PHE 83 1.000 27.503 -22.006 -4.378 -99.200 -91.000 TYR 87 0.840 35.555 -28.611 3.202 -99.200 -91.000 TYR 100 0.840 27.066 -32.960 -2.271 -99.200 -91.000 TYR 103 0.840 21.732 -20.027 -2.778 -99.200 -91.000 TRP 113 1.040 11.230 -22.911 -13.075 -99.200 -91.000 TRP6 113 1.020 11.219 -24.573 -11.411 -99.200 -91.000 TYR 120 0.840 24.118 -27.806 -11.768 -99.200 -91.000 PHE 130 1.000 22.985 -26.070 -6.126 -99.200 -91.000 TYR 143 0.840 21.090 -30.493 4.665 -99.200 -91.000 TYR 144 0.840 15.259 -31.217 -0.660 -99.200 -91.000 PHE 146 1.000 19.092 -28.321 -10.360 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3if0X1 MET 1 HA 0.07 -0.04 0.13 -0.75 4.52 3.92 3if0X1 MET 1 HB2 0.03 -0.03 -0.02 -0.04 2.15 2.09 3if0X1 MET 1 HB3 0.08 0.05 0.06 -0.04 2.03 2.18 3if0X1 MET 1 HG2 0.03 -0.00 0.01 -0.04 2.63 2.63 3if0X1 MET 1 HG3 0.06 -0.03 0.01 -0.04 2.56 2.55 3if0X1 MET 1 HE3 0.12 -0.03 -0.15 -0.04 2.10 2.00 3if0X1 ASN 2 H -0.03 0.25 0.08 -0.55 8.53 8.28 3if0X1 ASN 2 HA 0.12 0.27 0.95 -0.75 4.76 5.34 3if0X1 ASN 2 HB2 -0.26 0.00 0.12 -0.04 2.88 2.70 3if0X1 ASN 2 HB3 -0.56 -0.03 -0.12 -0.04 2.79 2.04 3if0X1 ASN 2 HD21 -0.28 -0.01 -0.06 -0.04 7.03 6.63 3if0X1 ASN 2 HD22 -0.72 0.00 -0.06 -0.04 7.74 6.93 3if0X1 LEU 3 H 0.15 0.60 0.22 -0.55 8.37 8.80 3if0X1 LEU 3 HA 0.06 0.20 0.83 -0.75 4.35 4.68 3if0X1 LEU 3 HB2 0.11 -0.06 0.08 -0.04 1.64 1.72 3if0X1 LEU 3 HB3 0.07 0.04 -0.07 -0.04 1.64 1.65 3if0X1 LEU 3 HG 0.12 0.14 -0.05 -0.04 1.64 1.82 3if0X1 LEU 3 HD13 0.11 -0.01 -0.11 -0.04 0.93 0.89 3if0X1 LEU 3 HD23 0.07 -0.01 -0.48 -0.04 0.89 0.43 3if0X1 ARG 4 H 0.05 0.26 0.08 -0.55 8.46 8.30 3if0X1 ARG 4 HA 0.09 0.18 0.66 -0.75 4.34 4.52 3if0X1 ARG 4 HB2 0.03 -0.00 0.28 -0.04 1.90 2.17 3if0X1 ARG 4 HB3 0.05 0.05 0.15 -0.04 1.80 2.00 3if0X1 ARG 4 HG2 0.02 0.02 0.12 -0.04 1.67 1.79 3if0X1 ARG 4 HG3 0.02 -0.01 0.07 -0.04 1.67 1.70 3if0X1 ARG 4 HD2 0.11 -0.07 -0.26 -0.04 3.22 2.96 3if0X1 ARG 4 HD3 -0.02 -0.00 -0.11 -0.04 3.22 3.04 3if0X1 ILE 5 H 0.06 0.44 -0.22 -0.55 8.25 7.98 3if0X1 ILE 5 HA 0.03 0.17 0.72 -0.75 4.18 4.35 3if0X1 ILE 5 HB 0.04 -0.01 -0.42 -0.04 1.89 1.46 3if0X1 ILE 5 HG12 0.01 0.02 -0.09 -0.04 1.49 1.39 3if0X1 ILE 5 HG13 0.02 0.03 0.01 -0.04 1.21 1.23 3if0X1 ILE 5 HG23 0.08 0.02 -0.26 -0.04 0.93 0.73 3if0X1 ILE 5 HD13 0.02 -0.00 -0.14 -0.04 0.88 0.71 3if0X1 PRO 6 HA 0.05 0.08 0.38 -0.51 4.44 4.44 3if0X1 PRO 6 HB2 -0.01 -0.08 0.02 -0.04 2.28 2.16 3if0X1 PRO 6 HB3 0.02 0.04 0.08 -0.04 2.02 2.13 3if0X1 PRO 6 HG2 0.00 0.06 0.06 -0.04 2.03 2.11 3if0X1 PRO 6 HG3 0.02 0.09 0.05 -0.04 2.03 2.14 3if0X1 PRO 6 HD2 0.01 0.10 0.14 -0.04 3.68 3.89 3if0X1 PRO 6 HD3 0.02 0.21 0.15 -0.04 3.65 3.99 3if0X1 TRP 7 H 0.20 0.16 0.15 -0.55 7.97 7.93 3if0X1 TRP 7 HA -0.08 0.16 0.21 -0.75 4.62 4.15 3if0X1 TRP 7 HB2 -0.02 0.01 0.12 -0.04 3.23 3.30 3if0X1 TRP 7 HB3 -0.10 0.01 0.03 -0.04 3.23 3.13 3if0X1 TRP 7 HD1 -0.02 -0.02 -0.00 -0.04 7.22 7.14 3if0X1 TRP 7 HE1 0.05 0.40 -0.57 -0.04 10.20 10.03 3if0X1 TRP 7 HE3 0.16 -0.04 -0.01 -0.04 7.59 7.66 3if0X1 TRP 7 HZ2 -0.07 0.21 -0.08 -0.04 7.44 7.46 3if0X1 TRP 7 HZ3 0.01 0.03 -0.00 -0.04 7.13 7.13 3if0X1 TRP 7 HH2 -0.08 0.19 -0.01 -0.04 7.19 7.25 3if0X1 LYS 8 H -0.15 0.08 -0.21 -0.55 8.42 7.58 3if0X1 LYS 8 HA -1.39 0.11 0.27 -0.75 4.32 2.56 3if0X1 LYS 8 HB2 -0.31 0.07 0.05 -0.04 1.87 1.64 3if0X1 LYS 8 HB3 -0.38 0.02 0.04 -0.04 1.79 1.42 3if0X1 LYS 8 HG2 -0.09 -0.09 -0.03 -0.04 1.46 1.22 3if0X1 LYS 8 HG3 -0.13 0.05 -0.19 -0.04 1.46 1.15 3if0X1 LYS 8 HD2 -0.04 0.03 -0.05 -0.04 1.69 1.60 3if0X1 LYS 8 HD3 0.02 0.02 -0.02 -0.04 1.68 1.66 3if0X1 LYS 8 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 3if0X1 LYS 8 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 3if0X1 GLU 9 H -0.13 0.35 -0.48 -0.55 8.60 7.80 3if0X1 GLU 9 HA -0.24 0.13 0.40 -0.75 4.29 3.83 3if0X1 GLU 9 HB2 -0.05 0.12 -0.06 -0.04 2.09 2.05 3if0X1 GLU 9 HB3 -0.09 -0.01 0.07 -0.04 1.99 1.91 3if0X1 GLU 9 HG2 -0.09 0.02 -0.06 -0.04 2.34 2.17 3if0X1 GLU 9 HG3 -0.07 -0.10 -0.05 -0.04 2.34 2.07 3if0X1 VAL 10 H -0.10 0.33 -0.41 -0.55 8.24 7.51 3if0X1 VAL 10 HA 0.03 0.21 0.74 -0.75 4.13 4.36 3if0X1 VAL 10 HB 0.21 -0.05 0.11 -0.04 2.12 2.34 3if0X1 VAL 10 HG13 0.09 0.00 -0.18 -0.04 0.97 0.83 3if0X1 VAL 10 HG23 0.24 -0.00 -0.02 -0.04 0.95 1.13 3if0X1 TYR 11 H -0.39 0.36 -0.38 -0.55 8.29 7.34 3if0X1 TYR 11 HA -0.05 0.10 0.29 -0.75 4.56 4.14 3if0X1 TYR 11 HB2 0.08 0.12 -0.16 -0.04 3.06 3.06 3if0X1 TYR 11 HB3 0.05 0.03 0.12 -0.04 2.98 3.13 3if0X1 TYR 11 HD2 0.14 0.02 -0.24 -0.04 7.15 7.02 3if0X1 TYR 11 HE2 0.06 -0.00 -0.07 -0.04 6.85 6.80 3if0X1 TYR 12 H -0.35 0.31 -0.44 -0.55 8.29 7.25 3if0X1 TYR 12 HA -1.60 -0.04 0.18 -0.75 4.56 2.35 3if0X1 TYR 12 HB2 -0.43 0.33 0.22 -0.04 3.06 3.14 3if0X1 TYR 12 HB3 -1.08 -0.05 0.24 -0.04 2.98 2.05 3if0X1 TYR 12 HD2 -1.10 0.07 -0.18 -0.04 7.15 5.90 3if0X1 TYR 12 HE2 -0.13 -0.01 -0.06 -0.04 6.85 6.60 3if0X1 LEU 13 H 0.14 0.41 -0.17 -0.55 8.37 8.21 3if0X1 LEU 13 HA 0.15 0.23 0.84 -0.75 4.35 4.82 3if0X1 LEU 13 HB2 0.23 0.06 0.04 -0.04 1.64 1.93 3if0X1 LEU 13 HB3 0.17 -0.24 0.06 -0.04 1.64 1.58 3if0X1 LEU 13 HG 0.17 0.12 -0.07 -0.04 1.64 1.82 3if0X1 LEU 13 HD13 0.12 -0.04 -0.06 -0.04 0.93 0.91 3if0X1 LEU 13 HD23 -0.00 0.04 -0.02 -0.04 0.89 0.86 3if0X1 GLY 14 H 0.21 -0.06 0.24 -0.55 8.43 8.27 3if0X1 GLY 14 HA2 0.30 -0.08 0.46 -0.51 4.01 4.17 3if0X1 GLY 14 HA3 0.29 0.10 0.36 -0.51 4.01 4.25 3if0X1 TYR 15 H 0.33 0.79 0.32 -0.55 8.29 9.19 3if0X1 TYR 15 HA 0.03 0.19 0.98 -0.75 4.56 5.01 3if0X1 TYR 15 HB2 -0.00 -0.03 0.17 -0.04 3.06 3.16 3if0X1 TYR 15 HB3 -0.07 0.03 -0.04 -0.04 2.98 2.86 3if0X1 TYR 15 HD2 0.07 0.01 -0.04 -0.04 7.15 7.16 3if0X1 TYR 15 HE2 0.09 0.12 -0.02 -0.04 6.85 7.00 3if0X1 ASN 16 H -0.77 0.23 0.08 -0.55 8.53 7.53 3if0X1 ASN 16 HA -0.77 0.09 0.74 -0.75 4.76 4.06 3if0X1 ASN 16 HB2 -3.20 0.06 0.07 -0.04 2.88 -0.22 3if0X1 ASN 16 HB3 -1.12 0.05 0.20 -0.04 2.79 1.88 3if0X1 ASN 16 HD21 -0.13 0.00 0.00 -0.04 7.03 6.87 3if0X1 ASN 16 HD22 -0.25 0.06 0.02 -0.04 7.74 7.53 3if0X1 MET 17 H -0.44 0.69 0.42 -0.55 8.47 8.60 3if0X1 MET 17 HA -0.28 0.18 0.74 -0.75 4.52 4.41 3if0X1 MET 17 HB2 -1.38 0.01 0.13 -0.04 2.15 0.87 3if0X1 MET 17 HB3 -0.59 -0.03 0.18 -0.04 2.03 1.56 3if0X1 MET 17 HG2 -0.31 0.08 0.06 -0.04 2.63 2.42 3if0X1 MET 17 HG3 -0.37 -0.03 -0.01 -0.04 2.56 2.11 3if0X1 MET 17 HE3 -0.16 0.02 -0.36 -0.04 2.10 1.57 3if0X1 GLY 18 H -0.31 0.09 -0.41 -0.55 8.43 7.26 3if0X1 GLY 18 HA2 -0.13 0.02 0.32 -0.51 4.01 3.71 3if0X1 GLY 18 HA3 -0.13 0.15 0.55 -0.51 4.01 4.07 3if0X1 ASN 19 H -0.17 0.44 -0.09 -0.55 8.53 8.17 3if0X1 ASN 19 HA -0.00 0.19 0.81 -0.75 4.76 5.00 3if0X1 ASN 19 HB2 0.07 -0.00 0.12 -0.04 2.88 3.03 3if0X1 ASN 19 HB3 0.02 -0.01 0.03 -0.04 2.79 2.79 3if0X1 ASN 19 HD21 0.28 -0.01 -0.07 -0.04 7.03 7.19 3if0X1 ASN 19 HD22 0.15 -0.01 -0.06 -0.04 7.74 7.79 3if0X1 TYR 20 H -0.33 0.09 -0.31 -0.55 8.29 7.18 3if0X1 TYR 20 HA -0.02 0.19 0.28 -0.75 4.56 4.26 3if0X1 TYR 20 HB2 -0.00 -0.02 -0.31 -0.04 3.06 2.69 3if0X1 TYR 20 HB3 -0.01 0.18 -0.21 -0.04 2.98 2.90 3if0X1 TYR 20 HD2 -0.01 0.03 -0.53 -0.04 7.15 6.60 3if0X1 TYR 20 HE2 -0.01 0.00 -0.09 -0.04 6.85 6.72 3if0X1 ILE 21 H 0.15 0.80 0.30 -0.55 8.25 8.94 3if0X1 ILE 21 HA -0.14 0.20 1.05 -0.75 4.18 4.54 3if0X1 ILE 21 HB 0.13 -0.07 0.16 -0.04 1.89 2.07 3if0X1 ILE 21 HG12 0.04 0.13 0.01 -0.04 1.49 1.63 3if0X1 ILE 21 HG13 0.16 0.02 -0.11 -0.04 1.21 1.23 3if0X1 ILE 21 HG23 0.14 -0.01 -0.27 -0.04 0.93 0.75 3if0X1 ILE 21 HD13 -0.41 -0.03 -0.24 -0.04 0.88 0.15 3if0X1 LYS 22 H 0.05 0.53 0.28 -0.55 8.42 8.73 3if0X1 LYS 22 HA 0.25 0.18 0.81 -0.75 4.32 4.81 3if0X1 LYS 22 HB2 0.28 -0.00 0.10 -0.04 1.87 2.21 3if0X1 LYS 22 HB3 0.16 -0.05 0.25 -0.04 1.79 2.11 3if0X1 LYS 22 HG2 0.15 -0.04 -0.23 -0.04 1.46 1.30 3if0X1 LYS 22 HG3 0.15 0.05 -0.04 -0.04 1.46 1.58 3if0X1 LYS 22 HD2 0.04 0.00 -0.05 -0.04 1.69 1.64 3if0X1 LYS 22 HD3 0.08 0.01 -0.02 -0.04 1.68 1.71 3if0X1 LYS 22 HE2 -0.06 -0.03 0.02 -0.04 2.99 2.88 3if0X1 LYS 22 HE3 -0.10 -0.02 -0.05 -0.04 2.99 2.78 3if0X1 ILE 23 H 0.17 0.77 0.34 -0.55 8.25 8.99 3if0X1 ILE 23 HA 0.25 0.01 0.96 -0.75 4.18 4.65 3if0X1 ILE 23 HB 0.20 0.05 -0.24 -0.04 1.89 1.85 3if0X1 ILE 23 HG12 0.18 0.04 -0.14 -0.04 1.49 1.53 3if0X1 ILE 23 HG13 0.22 -0.13 -0.09 -0.04 1.21 1.16 3if0X1 ILE 23 HG23 0.14 0.09 -0.07 -0.04 0.93 1.06 3if0X1 ILE 23 HD13 0.20 0.03 -0.24 -0.04 0.88 0.83 3if0X1 SER 24 H 0.25 0.04 0.17 -0.55 8.46 8.37 3if0X1 SER 24 HA 0.24 0.22 0.55 -0.75 4.49 4.75 3if0X1 SER 24 HB2 0.36 0.01 0.14 -0.04 3.95 4.42 3if0X1 SER 24 HB3 0.40 0.13 0.10 -0.04 3.93 4.52 3if0X1 GLU 25 H 0.28 0.19 0.16 -0.55 8.60 8.68 3if0X1 GLU 25 HA 0.14 0.14 0.35 -0.75 4.29 4.17 3if0X1 GLU 25 HB2 0.33 0.00 0.16 -0.04 2.09 2.54 3if0X1 GLU 25 HB3 0.20 0.03 -0.01 -0.04 1.99 2.17 3if0X1 GLU 25 HG2 0.04 0.03 -0.11 -0.04 2.34 2.26 3if0X1 GLU 25 HG3 0.09 0.03 0.02 -0.04 2.34 2.43 3if0X1 PRO 26 HA -0.29 0.11 0.45 -0.51 4.44 4.20 3if0X1 PRO 26 HB2 -0.47 0.07 -0.20 -0.04 2.28 1.64 3if0X1 PRO 26 HB3 -1.04 0.10 0.06 -0.04 2.02 1.11 3if0X1 PRO 26 HG2 -0.50 -0.00 -0.02 -0.04 2.03 1.47 3if0X1 PRO 26 HG3 -0.66 0.10 0.02 -0.04 2.03 1.45 3if0X1 PRO 26 HD2 0.10 -0.04 0.07 -0.04 3.68 3.78 3if0X1 PRO 26 HD3 0.27 0.17 0.11 -0.04 3.65 4.16 3if0X1 GLU 27 H 0.00 0.08 -0.30 -0.55 8.60 7.83 3if0X1 GLU 27 HA 0.03 0.13 0.47 -0.75 4.29 4.16 3if0X1 GLU 27 HB2 0.14 -0.01 0.08 -0.04 2.09 2.26 3if0X1 GLU 27 HB3 0.14 0.11 -0.07 -0.04 1.99 2.14 3if0X1 GLU 27 HG2 0.04 0.12 0.02 -0.04 2.34 2.48 3if0X1 GLU 27 HG3 0.02 -0.05 -0.00 -0.04 2.34 2.26 3if0X1 LEU 28 H 0.13 0.60 -0.21 -0.55 8.37 8.35 3if0X1 LEU 28 HA 0.16 0.05 0.28 -0.75 4.35 4.08 3if0X1 LEU 28 HB2 0.13 0.09 -0.06 -0.04 1.64 1.76 3if0X1 LEU 28 HB3 0.11 0.01 0.06 -0.04 1.64 1.78 3if0X1 LEU 28 HG 0.08 -0.08 -0.29 -0.04 1.64 1.32 3if0X1 LEU 28 HD13 0.10 0.00 -0.08 -0.04 0.93 0.91 3if0X1 LEU 28 HD23 0.07 0.01 -0.11 -0.04 0.89 0.81 3if0X1 LEU 29 H 0.11 0.60 -0.26 -0.55 8.37 8.28 3if0X1 LEU 29 HA 0.06 -0.04 0.34 -0.75 4.35 3.95 3if0X1 LEU 29 HB2 0.04 -0.09 0.03 -0.04 1.64 1.58 3if0X1 LEU 29 HB3 0.02 0.06 0.16 -0.04 1.64 1.84 3if0X1 LEU 29 HG -0.60 0.05 -0.15 -0.04 1.64 0.89 3if0X1 LEU 29 HD13 -0.03 -0.01 -0.22 -0.04 0.93 0.63 3if0X1 LEU 29 HD23 -0.33 -0.02 -0.02 -0.04 0.89 0.48 3if0X1 PHE 30 H 0.33 0.42 -0.29 -0.55 8.34 8.25 3if0X1 PHE 30 HA 0.25 -0.00 0.42 -0.75 4.62 4.54 3if0X1 PHE 30 HB2 -0.05 -0.02 0.08 -0.04 3.15 3.11 3if0X1 PHE 30 HB3 -0.01 0.21 0.10 -0.04 3.06 3.32 3if0X1 PHE 30 HD2 -0.20 0.00 -0.16 -0.04 7.28 6.88 3if0X1 PHE 30 HE2 -0.81 0.02 -0.08 -0.04 7.38 6.46 3if0X1 PHE 30 HZ -0.35 0.04 -0.08 -0.04 7.32 6.88 3if0X1 VAL 31 H 0.23 0.41 -0.24 -0.55 8.24 8.09 3if0X1 VAL 31 HA 0.16 0.04 0.33 -0.75 4.13 3.91 3if0X1 VAL 31 HB 0.16 0.06 0.11 -0.04 2.12 2.41 3if0X1 VAL 31 HG13 0.14 -0.00 -0.12 -0.04 0.97 0.95 3if0X1 VAL 31 HG23 0.37 0.03 -0.04 -0.04 0.95 1.26 3if0X1 LEU 32 H 0.07 0.59 -0.18 -0.55 8.37 8.30 3if0X1 LEU 32 HA 0.03 0.04 0.23 -0.75 4.35 3.90 3if0X1 LEU 32 HB2 0.03 0.13 0.11 -0.04 1.64 1.87 3if0X1 LEU 32 HB3 0.02 -0.08 -0.04 -0.04 1.64 1.50 3if0X1 LEU 32 HG 0.06 0.24 -0.08 -0.04 1.64 1.81 3if0X1 LEU 32 HD13 0.03 -0.03 -0.21 -0.04 0.93 0.67 3if0X1 LEU 32 HD23 0.04 -0.01 -0.12 -0.04 0.89 0.76 3if0X1 ARG 33 H -0.03 0.43 -0.23 -0.55 8.46 8.08 3if0X1 ARG 33 HA -0.01 0.02 0.38 -0.75 4.34 3.97 3if0X1 ARG 33 HB2 -0.02 0.06 0.02 -0.04 1.90 1.92 3if0X1 ARG 33 HB3 0.02 -0.06 0.09 -0.04 1.80 1.81 3if0X1 ARG 33 HG2 0.02 -0.13 -0.03 -0.04 1.67 1.49 3if0X1 ARG 33 HG3 0.04 0.57 0.15 -0.04 1.67 2.38 3if0X1 ARG 33 HD2 -0.02 -0.08 -0.04 -0.04 3.22 3.04 3if0X1 ARG 33 HD3 0.13 0.01 -0.05 -0.04 3.22 3.26 3if0X1 ASN 34 H -0.19 0.34 -0.43 -0.55 8.53 7.71 3if0X1 ASN 34 HA -0.10 0.17 1.04 -0.75 4.76 5.12 3if0X1 ASN 34 HB2 -0.47 0.09 0.03 -0.04 2.88 2.49 3if0X1 ASN 34 HB3 -0.10 -0.06 0.06 -0.04 2.79 2.66 3if0X1 ASN 34 HD21 -0.63 -0.10 -0.09 -0.04 7.03 6.16 3if0X1 ASN 34 HD22 -0.96 0.55 0.03 -0.04 7.74 7.31 3if0X1 LYS 35 H -0.01 0.69 -0.01 -0.55 8.42 8.54 3if0X1 LYS 35 HA 0.01 0.17 0.88 -0.75 4.32 4.63 3if0X1 LYS 35 HB2 0.06 0.15 0.17 -0.04 1.87 2.20 3if0X1 LYS 35 HB3 0.01 -0.26 0.15 -0.04 1.79 1.65 3if0X1 LYS 35 HG2 -0.00 0.03 0.10 -0.04 1.46 1.55 3if0X1 LYS 35 HG3 0.06 0.03 -0.11 -0.04 1.46 1.40 3if0X1 LYS 35 HD2 -0.12 0.34 0.15 -0.04 1.69 2.02 3if0X1 LYS 35 HD3 -0.05 -0.17 0.06 -0.04 1.68 1.48 3if0X1 LYS 35 HE2 -0.19 -0.03 0.12 -0.04 2.99 2.85 3if0X1 LYS 35 HE3 -0.09 -0.09 0.05 -0.04 2.99 2.81 3if0X1 PRO 36 HA 0.01 0.18 0.43 -0.51 4.44 4.54 3if0X1 PRO 36 HB2 0.00 -0.01 -0.02 -0.04 2.28 2.22 3if0X1 PRO 36 HB3 0.00 0.09 0.07 -0.04 2.02 2.15 3if0X1 PRO 36 HG2 0.00 -0.06 0.07 -0.04 2.03 2.00 3if0X1 PRO 36 HG3 0.00 0.09 0.04 -0.04 2.03 2.12 3if0X1 PRO 36 HD2 0.00 0.12 0.14 -0.04 3.68 3.90 3if0X1 PRO 36 HD3 -0.00 0.28 -0.25 -0.04 3.65 3.64 3if0X1 GLN 37 H 0.00 0.20 -0.15 -0.55 8.47 7.97 3if0X1 GLN 37 HA 0.00 0.09 0.44 -0.75 4.36 4.14 3if0X1 GLN 37 HB2 -0.00 0.05 -0.05 -0.04 2.15 2.11 3if0X1 GLN 37 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 3if0X1 GLN 37 HG2 -0.00 0.05 0.03 -0.04 2.40 2.44 3if0X1 GLN 37 HG3 0.00 0.00 0.03 -0.04 2.39 2.39 3if0X1 GLN 37 HE21 -0.01 0.11 0.08 -0.04 6.97 7.11 3if0X1 GLN 37 HE22 -0.01 0.03 -0.00 -0.04 7.69 7.67 3if0X1 ILE 38 H 0.01 0.20 -0.35 -0.55 8.25 7.55 3if0X1 ILE 38 HA 0.01 0.07 0.60 -0.75 4.18 4.11 3if0X1 ILE 38 HB 0.02 0.20 0.06 -0.04 1.89 2.13 3if0X1 ILE 38 HG12 0.00 -0.00 -0.03 -0.04 1.49 1.42 3if0X1 ILE 38 HG13 -0.01 -0.10 -0.05 -0.04 1.21 1.01 3if0X1 ILE 38 HG23 0.04 0.00 -0.21 -0.04 0.93 0.72 3if0X1 ILE 38 HD13 -0.01 0.01 -0.04 -0.04 0.88 0.79 3if0X1 LYS 39 H 0.01 0.28 -0.33 -0.55 8.42 7.82 3if0X1 LYS 39 HA 0.02 0.03 0.35 -0.75 4.32 3.96 3if0X1 LYS 39 HB2 0.01 0.09 0.15 -0.04 1.87 2.08 3if0X1 LYS 39 HB3 0.01 0.22 0.22 -0.04 1.79 2.20 3if0X1 LYS 39 HG2 0.01 -0.04 -0.07 -0.04 1.46 1.32 3if0X1 LYS 39 HG3 0.01 0.04 0.18 -0.04 1.46 1.65 3if0X1 LYS 39 HD2 0.01 -0.04 0.11 -0.04 1.69 1.74 3if0X1 LYS 39 HD3 0.01 0.04 0.01 -0.04 1.68 1.70 3if0X1 LYS 39 HE2 0.01 0.08 0.00 -0.04 2.99 3.04 3if0X1 LYS 39 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 3if0X1 ASP 40 H 0.01 0.23 -0.50 -0.55 8.40 7.59 3if0X1 ASP 40 HA 0.01 0.12 0.82 -0.75 4.63 4.82 3if0X1 ASP 40 HB2 0.01 0.10 0.14 -0.04 2.71 2.91 3if0X1 ASP 40 HB3 0.01 0.00 0.01 -0.04 2.70 2.67 3if0X1 ARG 41 H 0.01 0.48 0.09 -0.55 8.46 8.48 3if0X1 ARG 41 HA 0.01 0.03 0.44 -0.75 4.34 4.07 3if0X1 ARG 41 HB2 0.01 0.05 0.19 -0.04 1.90 2.11 3if0X1 ARG 41 HB3 0.01 0.01 0.09 -0.04 1.80 1.87 3if0X1 ARG 41 HG2 0.01 0.03 0.19 -0.04 1.67 1.86 3if0X1 ARG 41 HG3 0.01 -0.04 0.09 -0.04 1.67 1.69 3if0X1 ARG 41 HD2 0.01 0.03 0.04 -0.04 3.22 3.26 3if0X1 ARG 41 HD3 0.01 -0.03 0.04 -0.04 3.22 3.20 3if0X1 LEU 42 H 0.01 -0.34 -1.66 -0.55 8.37 5.83 3if0X1 LEU 42 HA 0.01 0.11 0.57 -0.75 4.35 4.29 3if0X1 LEU 42 HB2 0.02 0.32 -0.10 -0.04 1.64 1.85 3if0X1 LEU 42 HB3 0.02 -0.13 -0.10 -0.04 1.64 1.40 3if0X1 LEU 42 HG 0.02 -0.03 0.02 -0.04 1.64 1.61 3if0X1 LEU 42 HD13 0.02 0.10 -0.12 -0.04 0.93 0.90 3if0X1 LEU 42 HD23 0.04 -0.03 -0.13 -0.04 0.89 0.73 3if0X1 LYS 43 H 0.01 -0.05 0.06 -0.55 8.42 7.90 3if0X1 LYS 43 HA 0.01 0.03 0.51 -0.75 4.32 4.11 3if0X1 LYS 43 HB2 0.01 0.05 -0.34 -0.04 1.87 1.54 3if0X1 LYS 43 HB3 0.00 -0.08 0.24 -0.04 1.79 1.91 3if0X1 LYS 43 HG2 0.00 -0.09 0.08 -0.04 1.46 1.42 3if0X1 LYS 43 HG3 0.01 -0.04 0.20 -0.04 1.46 1.58 3if0X1 LYS 43 HD2 0.01 0.18 -0.02 -0.04 1.69 1.81 3if0X1 LYS 43 HD3 0.00 -0.07 -0.00 -0.04 1.68 1.57 3if0X1 LYS 43 HE2 0.00 -0.06 -0.00 -0.04 2.99 2.89 3if0X1 LYS 43 HE3 0.00 -0.06 0.03 -0.04 2.99 2.92 3if0X1 LEU 44 H 0.01 0.15 -0.23 -0.55 8.37 7.75 3if0X1 LEU 44 HA 0.01 0.16 0.95 -0.75 4.35 4.71 3if0X1 LEU 44 HB2 0.01 -0.12 0.08 -0.04 1.64 1.57 3if0X1 LEU 44 HB3 0.01 0.13 -0.00 -0.04 1.64 1.74 3if0X1 LEU 44 HG 0.02 -0.09 -0.16 -0.04 1.64 1.37 3if0X1 LEU 44 HD13 0.02 0.04 -0.09 -0.04 0.93 0.87 3if0X1 LEU 44 HD23 0.02 -0.02 -0.10 -0.04 0.89 0.76 3if0X1 ASP 45 H 0.01 0.14 0.19 -0.55 8.40 8.18 3if0X1 ASP 45 HA 0.01 0.29 0.89 -0.75 4.63 5.07 3if0X1 ASP 45 HB2 0.00 -0.08 0.17 -0.04 2.71 2.76 3if0X1 ASP 45 HB3 0.01 -0.10 0.11 -0.04 2.70 2.68 3if0X1 GLU 46 H 0.01 0.31 0.15 -0.55 8.60 8.52 3if0X1 GLU 46 HA 0.01 0.05 0.56 -0.75 4.29 4.15 3if0X1 GLU 46 HB2 0.02 0.01 0.14 -0.04 2.09 2.21 3if0X1 GLU 46 HB3 0.02 0.11 0.09 -0.04 1.99 2.16 3if0X1 GLU 46 HG2 0.02 -0.08 0.12 -0.04 2.34 2.35 3if0X1 GLU 46 HG3 0.03 0.02 -0.06 -0.04 2.34 2.29 3if0X1 LYS 47 H 0.01 0.05 -0.34 -0.55 8.42 7.58 3if0X1 LYS 47 HA 0.02 0.17 0.71 -0.75 4.32 4.46 3if0X1 LYS 47 HB2 0.00 0.07 -0.03 -0.04 1.87 1.87 3if0X1 LYS 47 HB3 0.01 0.07 0.08 -0.04 1.79 1.92 3if0X1 LYS 47 HG2 0.01 -0.14 0.05 -0.04 1.46 1.33 3if0X1 LYS 47 HG3 0.01 0.11 0.03 -0.04 1.46 1.56 3if0X1 LYS 47 HD2 0.02 0.11 -0.00 -0.04 1.69 1.77 3if0X1 LYS 47 HD3 0.02 -0.14 -0.06 -0.04 1.68 1.46 3if0X1 LYS 47 HE2 0.01 -0.21 0.13 -0.04 2.99 2.87 3if0X1 LYS 47 HE3 0.01 0.11 0.03 -0.04 2.99 3.10 3if0X1 THR 48 H -0.01 0.15 -0.10 -0.55 8.28 7.78 3if0X1 THR 48 HA -0.03 0.11 0.31 -0.75 4.39 4.03 3if0X1 THR 48 HB -0.01 0.09 0.12 -0.04 4.32 4.48 3if0X1 THR 48 HG23 -0.02 0.02 -0.01 -0.04 1.22 1.17 3if0X1 ILE 49 H -0.02 0.37 -0.01 -0.55 8.25 8.05 3if0X1 ILE 49 HA -0.04 0.12 0.50 -0.75 4.18 4.01 3if0X1 ILE 49 HB 0.01 0.08 0.01 -0.04 1.89 1.95 3if0X1 ILE 49 HG12 0.03 -0.02 -0.38 -0.04 1.49 1.08 3if0X1 ILE 49 HG13 0.05 -0.06 -0.00 -0.04 1.21 1.16 3if0X1 ILE 49 HG23 0.01 0.11 0.03 -0.04 0.93 1.04 3if0X1 ILE 49 HD13 0.07 0.08 -0.12 -0.04 0.88 0.87 3if0X1 ILE 50 H -0.08 0.27 -0.23 -0.55 8.25 7.67 3if0X1 ILE 50 HA -0.59 -0.02 0.45 -0.75 4.18 3.27 3if0X1 ILE 50 HB -0.03 0.13 0.13 -0.04 1.89 2.07 3if0X1 ILE 50 HG12 -0.09 -0.12 0.07 -0.04 1.49 1.30 3if0X1 ILE 50 HG13 -0.01 0.19 0.24 -0.04 1.21 1.59 3if0X1 ILE 50 HG23 0.06 -0.02 -0.13 -0.04 0.93 0.80 3if0X1 ILE 50 HD13 0.28 -0.04 0.03 -0.04 0.88 1.11 3if0X1 LYS 51 H -0.11 0.45 -0.37 -0.55 8.42 7.83 3if0X1 LYS 51 HA -0.11 -0.00 0.33 -0.75 4.32 3.78 3if0X1 LYS 51 HB2 -0.05 0.30 0.19 -0.04 1.87 2.28 3if0X1 LYS 51 HB3 -0.06 0.14 0.12 -0.04 1.79 1.95 3if0X1 LYS 51 HG2 -0.05 -0.01 -0.05 -0.04 1.46 1.31 3if0X1 LYS 51 HG3 -0.03 -0.04 0.05 -0.04 1.46 1.40 3if0X1 LYS 51 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.58 3if0X1 LYS 51 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.57 3if0X1 LYS 51 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.91 3if0X1 LYS 51 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.90 3if0X1 GLU 52 H -0.14 0.37 -0.27 -0.55 8.60 8.01 3if0X1 GLU 52 HA -0.10 0.09 0.64 -0.75 4.29 4.16 3if0X1 GLU 52 HB2 -0.05 -0.03 -0.01 -0.04 2.09 1.96 3if0X1 GLU 52 HB3 -0.05 -0.01 0.09 -0.04 1.99 1.98 3if0X1 GLU 52 HG2 -0.06 0.19 0.22 -0.04 2.34 2.65 3if0X1 GLU 52 HG3 -0.07 -0.05 0.33 -0.04 2.34 2.50 3if0X1 GLY 53 H -0.39 0.54 -0.12 -0.55 8.43 7.92 3if0X1 GLY 53 HA2 0.02 -0.01 0.53 -0.51 4.01 4.03 3if0X1 GLY 53 HA3 -0.84 0.01 0.34 -0.51 4.01 3.00 3if0X1 VAL 54 H -0.68 0.59 -0.05 -0.55 8.24 7.55 3if0X1 VAL 54 HA -0.13 0.03 0.39 -0.75 4.13 3.67 3if0X1 VAL 54 HB -0.02 -0.01 0.02 -0.04 2.12 2.07 3if0X1 VAL 54 HG13 -0.26 -0.00 0.04 -0.04 0.97 0.71 3if0X1 VAL 54 HG23 -0.14 0.05 0.02 -0.04 0.95 0.84 3if0X1 LYS 55 H -0.15 0.21 -0.43 -0.55 8.42 7.49 3if0X1 LYS 55 HA -0.05 0.02 0.38 -0.75 4.32 3.91 3if0X1 LYS 55 HB2 -0.08 0.10 0.13 -0.04 1.87 1.97 3if0X1 LYS 55 HB3 -0.06 -0.05 0.06 -0.04 1.79 1.71 3if0X1 LYS 55 HG2 -0.05 -0.08 0.04 -0.04 1.46 1.33 3if0X1 LYS 55 HG3 -0.08 0.38 0.20 -0.04 1.46 1.92 3if0X1 LYS 55 HD2 -0.04 -0.03 0.01 -0.04 1.69 1.59 3if0X1 LYS 55 HD3 -0.04 -0.02 0.03 -0.04 1.68 1.61 3if0X1 LYS 55 HE2 -0.03 -0.00 0.01 -0.04 2.99 2.93 3if0X1 LYS 55 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 3if0X1 LYS 56 H -0.10 0.29 -0.52 -0.55 8.42 7.54 3if0X1 LYS 56 HA -0.18 0.12 0.60 -0.75 4.32 4.10 3if0X1 LYS 56 HB2 -0.15 0.08 0.10 -0.04 1.87 1.86 3if0X1 LYS 56 HB3 -0.31 -0.05 0.16 -0.04 1.79 1.55 3if0X1 LYS 56 HG2 -0.22 -0.01 0.05 -0.04 1.46 1.24 3if0X1 LYS 56 HG3 -0.43 -0.08 0.02 -0.04 1.46 0.93 3if0X1 LYS 56 HD2 -1.44 -0.06 -0.14 -0.04 1.69 0.00 3if0X1 LYS 56 HD3 -0.45 0.09 0.48 -0.04 1.68 1.76 3if0X1 LYS 56 HE2 -0.18 -0.02 0.09 -0.04 2.99 2.84 3if0X1 LYS 56 HE3 -0.16 0.02 0.09 -0.04 2.99 2.90 3if0X1 TYR 57 H 0.08 0.65 0.14 -0.55 8.29 8.61 3if0X1 TYR 57 HA 0.08 0.21 1.06 -0.75 4.56 5.15 3if0X1 TYR 57 HB2 0.12 -0.07 0.08 -0.04 3.06 3.15 3if0X1 TYR 57 HB3 0.07 -0.11 -0.03 -0.04 2.98 2.87 3if0X1 TYR 57 HD2 0.19 0.03 0.06 -0.04 7.15 7.39 3if0X1 TYR 57 HE2 0.22 0.03 0.06 -0.04 6.85 7.12 3if0X1 LYS 58 H 0.13 0.22 0.14 -0.55 8.42 8.36 3if0X1 LYS 58 HA 0.09 0.17 0.49 -0.75 4.32 4.32 3if0X1 LYS 58 HB2 0.07 0.07 0.14 -0.04 1.87 2.10 3if0X1 LYS 58 HB3 0.09 -0.01 0.16 -0.04 1.79 1.98 3if0X1 LYS 58 HG2 0.06 -0.03 -0.32 -0.04 1.46 1.13 3if0X1 LYS 58 HG3 0.07 0.00 0.10 -0.04 1.46 1.59 3if0X1 LYS 58 HD2 0.05 0.03 0.03 -0.04 1.69 1.76 3if0X1 LYS 58 HD3 0.06 0.02 0.01 -0.04 1.68 1.73 3if0X1 LYS 58 HE2 0.04 -0.04 -0.02 -0.04 2.99 2.93 3if0X1 LYS 58 HE3 0.04 -0.01 0.02 -0.04 2.99 3.00 3if0X1 ASN 59 H 0.12 0.10 -0.31 -0.55 8.53 7.90 3if0X1 ASN 59 HA 0.07 0.19 0.78 -0.75 4.76 5.05 3if0X1 ASN 59 HB2 -0.10 -0.03 0.14 -0.04 2.88 2.86 3if0X1 ASN 59 HB3 -0.04 0.04 0.02 -0.04 2.79 2.76 3if0X1 ASN 59 HD21 -0.35 0.04 0.07 -0.04 7.03 6.75 3if0X1 ASN 59 HD22 -0.43 0.48 0.18 -0.04 7.74 7.92 3if0X1 PHE 60 H 0.20 0.57 -0.47 -0.55 8.34 8.09 3if0X1 PHE 60 HA -0.20 0.01 0.26 -0.75 4.62 3.94 3if0X1 PHE 60 HB2 -0.10 0.27 -0.11 -0.04 3.15 3.17 3if0X1 PHE 60 HB3 -0.30 -0.01 0.04 -0.04 3.06 2.75 3if0X1 PHE 60 HD2 -1.14 0.03 -0.10 -0.04 7.28 6.03 3if0X1 PHE 60 HE2 -1.21 -0.03 -0.18 -0.04 7.38 5.92 3if0X1 PHE 60 HZ -0.51 0.04 -0.14 -0.04 7.32 6.66 3if0X1 TRP 61 H 0.22 0.20 -0.14 -0.55 7.97 7.70 3if0X1 TRP 61 HA -0.15 0.06 0.33 -0.75 4.62 4.11 3if0X1 TRP 61 HB2 0.14 0.01 0.04 -0.04 3.23 3.38 3if0X1 TRP 61 HB3 0.27 0.05 -0.03 -0.04 3.23 3.48 3if0X1 TRP 61 HD1 0.17 0.04 0.02 -0.04 7.22 7.41 3if0X1 TRP 61 HE1 0.08 0.04 -0.01 -0.04 10.20 10.27 3if0X1 TRP 61 HE3 -0.23 -0.03 0.02 -0.04 7.59 7.31 3if0X1 TRP 61 HZ2 0.02 0.02 -0.02 -0.04 7.44 7.42 3if0X1 TRP 61 HZ3 -0.61 0.03 -0.03 -0.04 7.13 6.47 3if0X1 TRP 61 HH2 -0.09 0.03 -0.01 -0.04 7.19 7.08 3if0X1 GLU 62 H 0.14 0.11 -0.34 -0.55 8.60 7.95 3if0X1 GLU 62 HA 0.13 0.05 0.33 -0.75 4.29 4.06 3if0X1 GLU 62 HB2 -0.06 0.15 -0.05 -0.04 2.09 2.09 3if0X1 GLU 62 HB3 -0.08 -0.00 -0.33 -0.04 1.99 1.54 3if0X1 GLU 62 HG2 -0.02 -0.14 -0.61 -0.04 2.34 1.53 3if0X1 GLU 62 HG3 0.07 0.03 -0.17 -0.04 2.34 2.22 3if0X1 ILE 63 H -0.23 0.60 -0.12 -0.55 8.25 7.95 3if0X1 ILE 63 HA -0.30 0.03 0.49 -0.75 4.18 3.65 3if0X1 ILE 63 HB -0.65 0.11 0.12 -0.04 1.89 1.43 3if0X1 ILE 63 HG12 -0.53 0.02 -0.01 -0.04 1.49 0.93 3if0X1 ILE 63 HG13 -0.34 0.22 0.02 -0.04 1.21 1.06 3if0X1 ILE 63 HG23 -1.07 -0.03 -0.15 -0.04 0.93 -0.36 3if0X1 ILE 63 HD13 -0.74 -0.04 -0.13 -0.04 0.88 -0.08 3if0X1 TYR 64 H -0.46 0.66 -0.03 -0.55 8.29 7.91 3if0X1 TYR 64 HA -0.41 -0.00 0.29 -0.75 4.56 3.68 3if0X1 TYR 64 HB2 -0.97 -0.08 0.09 -0.04 3.06 2.07 3if0X1 TYR 64 HB3 -0.56 0.08 0.18 -0.04 2.98 2.63 3if0X1 TYR 64 HD2 -0.64 0.09 -0.01 -0.04 7.15 6.55 3if0X1 TYR 64 HE2 -0.18 0.02 -0.15 -0.04 6.85 6.50 3if0X1 TYR 65 H 0.01 0.71 -0.08 -0.55 8.29 8.39 3if0X1 TYR 65 HA -0.32 0.03 0.37 -0.75 4.56 3.89 3if0X1 TYR 65 HB2 0.03 0.06 0.08 -0.04 3.06 3.19 3if0X1 TYR 65 HB3 -0.03 0.07 -0.05 -0.04 2.98 2.93 3if0X1 TYR 65 HD2 0.14 0.02 -0.02 -0.04 7.15 7.25 3if0X1 TYR 65 HE2 0.15 -0.02 -0.03 -0.04 6.85 6.91 3if0X1 THR 66 H -0.07 0.46 -0.32 -0.55 8.28 7.80 3if0X1 THR 66 HA -0.00 0.03 0.51 -0.75 4.39 4.17 3if0X1 THR 66 HB -0.09 0.04 0.09 -0.04 4.32 4.33 3if0X1 THR 66 HG23 0.09 -0.03 -0.16 -0.04 1.22 1.08 3if0X1 VAL 67 H -0.22 0.76 -0.02 -0.55 8.24 8.21 3if0X1 VAL 67 HA -0.18 -0.02 0.38 -0.75 4.13 3.55 3if0X1 VAL 67 HB -0.34 0.15 0.09 -0.04 2.12 1.97 3if0X1 VAL 67 HG13 -0.39 -0.02 -0.16 -0.04 0.97 0.36 3if0X1 VAL 67 HG23 -0.18 -0.01 -0.07 -0.04 0.95 0.65 3if0X1 LYS 68 H -0.43 0.60 -0.27 -0.55 8.42 7.76 3if0X1 LYS 68 HA -0.83 0.01 0.24 -0.75 4.32 2.98 3if0X1 LYS 68 HB2 -0.59 0.00 0.06 -0.04 1.87 1.29 3if0X1 LYS 68 HB3 -0.29 0.10 0.16 -0.04 1.79 1.72 3if0X1 LYS 68 HG2 0.03 -0.00 -0.29 -0.04 1.46 1.16 3if0X1 LYS 68 HG3 0.26 -0.02 -0.02 -0.04 1.46 1.64 3if0X1 LYS 68 HD2 -0.09 -0.05 -0.05 -0.04 1.69 1.47 3if0X1 LYS 68 HD3 0.15 0.05 -0.01 -0.04 1.68 1.82 3if0X1 LYS 68 HE2 0.13 -0.00 -0.06 -0.04 2.99 3.02 3if0X1 LYS 68 HE3 0.17 0.00 -0.04 -0.04 2.99 3.08 3if0X1 ASP 69 H -0.09 0.60 -0.07 -0.55 8.40 8.30 3if0X1 ASP 69 HA 0.01 0.01 0.40 -0.75 4.63 4.30 3if0X1 ASP 69 HB2 0.03 0.08 0.17 -0.04 2.71 2.96 3if0X1 ASP 69 HB3 0.08 0.03 0.13 -0.04 2.70 2.91 3if0X1 LEU 70 H -0.06 0.59 -0.27 -0.55 8.37 8.07 3if0X1 LEU 70 HA 0.06 -0.02 0.29 -0.75 4.35 3.92 3if0X1 LEU 70 HB2 -0.07 0.22 0.08 -0.04 1.64 1.83 3if0X1 LEU 70 HB3 -0.02 -0.00 -0.21 -0.04 1.64 1.36 3if0X1 LEU 70 HG -0.16 -0.03 -0.13 -0.04 1.64 1.27 3if0X1 LEU 70 HD13 -0.34 -0.02 -0.12 -0.04 0.93 0.41 3if0X1 LEU 70 HD23 -0.02 0.00 -0.20 -0.04 0.89 0.64 3if0X1 ILE 71 H -0.24 0.67 -0.09 -0.55 8.25 8.03 3if0X1 ILE 71 HA -0.08 0.27 0.43 -0.75 4.18 4.04 3if0X1 ILE 71 HB -0.74 0.03 0.11 -0.04 1.89 1.25 3if0X1 ILE 71 HG12 -0.32 0.01 0.02 -0.04 1.49 1.16 3if0X1 ILE 71 HG13 -0.54 -0.09 -0.05 -0.04 1.21 0.50 3if0X1 ILE 71 HG23 -0.26 -0.00 -0.13 -0.04 0.93 0.50 3if0X1 ILE 71 HD13 -0.05 0.05 0.03 -0.04 0.88 0.88 3if0X1 LEU 72 H -0.11 0.63 -0.07 -0.55 8.37 8.28 3if0X1 LEU 72 HA 0.03 0.04 0.46 -0.75 4.35 4.13 3if0X1 LEU 72 HB2 0.02 0.09 0.13 -0.04 1.64 1.85 3if0X1 LEU 72 HB3 0.04 -0.07 0.04 -0.04 1.64 1.60 3if0X1 LEU 72 HG 0.15 0.06 0.07 -0.04 1.64 1.88 3if0X1 LEU 72 HD13 0.11 -0.03 -0.03 -0.04 0.93 0.94 3if0X1 LEU 72 HD23 0.12 -0.01 -0.01 -0.04 0.89 0.95 3if0X1 ARG 73 H 0.01 0.50 -0.23 -0.55 8.46 8.20 3if0X1 ARG 73 HA -0.02 0.00 0.55 -0.75 4.34 4.12 3if0X1 ARG 73 HB2 0.14 0.11 0.15 -0.04 1.90 2.26 3if0X1 ARG 73 HB3 0.04 -0.09 0.03 -0.04 1.80 1.74 3if0X1 ARG 73 HG2 0.04 -0.03 0.07 -0.04 1.67 1.71 3if0X1 ARG 73 HG3 0.08 0.03 0.01 -0.04 1.67 1.75 3if0X1 ARG 73 HD2 0.08 -0.05 -0.00 -0.04 3.22 3.21 3if0X1 ARG 73 HD3 0.24 -0.03 -0.02 -0.04 3.22 3.37 3if0X1 GLY 74 H -0.05 0.47 -0.62 -0.55 8.43 7.69 3if0X1 GLY 74 HA2 -0.06 0.04 0.32 -0.51 4.01 3.79 3if0X1 GLY 74 HA3 -0.17 0.03 0.68 -0.51 4.01 4.03 3if0X1 TYR 75 H -0.05 0.30 -0.09 -0.55 8.29 7.90 3if0X1 TYR 75 HA -0.03 -0.00 0.49 -0.75 4.56 4.27 3if0X1 TYR 75 HB2 -0.08 0.04 -0.03 -0.04 3.06 2.95 3if0X1 TYR 75 HB3 -0.04 0.05 -0.00 -0.04 2.98 2.95 3if0X1 TYR 75 HD2 -0.07 0.11 -0.01 -0.04 7.15 7.15 3if0X1 TYR 75 HE2 -0.08 -0.05 -0.03 -0.04 6.85 6.65 3if0X1 ARG 76 H 0.17 0.42 0.11 -0.55 8.46 8.61 3if0X1 ARG 76 HA 0.01 0.21 0.87 -0.75 4.34 4.68 3if0X1 ARG 76 HB2 -0.00 -0.10 0.09 -0.04 1.90 1.85 3if0X1 ARG 76 HB3 -0.17 0.02 0.05 -0.04 1.80 1.66 3if0X1 ARG 76 HG2 -0.06 -0.11 -0.15 -0.04 1.67 1.32 3if0X1 ARG 76 HG3 -0.19 0.31 0.07 -0.04 1.67 1.82 3if0X1 ARG 76 HD2 -0.36 -0.02 0.06 -0.04 3.22 2.86 3if0X1 ARG 76 HD3 -0.04 0.10 0.10 -0.04 3.22 3.34 3if0X1 VAL 77 H 0.03 0.32 0.15 -0.55 8.24 8.19 3if0X1 VAL 77 HA 0.24 0.36 1.05 -0.75 4.13 5.03 3if0X1 VAL 77 HB 0.07 -0.08 -0.02 -0.04 2.12 2.05 3if0X1 VAL 77 HG13 0.03 -0.00 -0.42 -0.04 0.97 0.54 3if0X1 VAL 77 HG23 -0.03 -0.02 -0.15 -0.04 0.95 0.70 3if0X1 ARG 78 H 0.20 0.43 0.29 -0.55 8.46 8.82 3if0X1 ARG 78 HA 0.13 0.01 0.75 -0.75 4.34 4.48 3if0X1 ARG 78 HB2 0.09 0.18 -0.12 -0.04 1.90 2.00 3if0X1 ARG 78 HB3 0.18 -0.10 0.10 -0.04 1.80 1.94 3if0X1 ARG 78 HG2 -0.27 -0.05 -0.26 -0.04 1.67 1.05 3if0X1 ARG 78 HG3 -0.14 -0.04 0.06 -0.04 1.67 1.52 3if0X1 ARG 78 HD2 -1.01 0.02 -0.08 -0.04 3.22 2.12 3if0X1 ARG 78 HD3 -0.02 0.09 -0.02 -0.04 3.22 3.22 3if0X1 PHE 79 H 0.28 0.08 0.17 -0.55 8.34 8.32 3if0X1 PHE 79 HA 0.10 0.13 0.82 -0.75 4.62 4.92 3if0X1 PHE 79 HB2 0.00 0.02 0.08 -0.04 3.15 3.21 3if0X1 PHE 79 HB3 0.08 -0.05 0.18 -0.04 3.06 3.23 3if0X1 PHE 79 HD2 -0.03 0.01 -0.15 -0.04 7.28 7.08 3if0X1 PHE 79 HE2 -0.56 0.19 -0.21 -0.04 7.38 6.76 3if0X1 PHE 79 HZ -0.36 0.16 -0.25 -0.04 7.32 6.83 3if0X1 ASP 80 H -0.02 0.85 0.40 -0.55 8.40 9.08 3if0X1 ASP 80 HA 0.21 0.23 0.83 -0.75 4.63 5.15 3if0X1 ASP 80 HB2 0.15 0.04 0.20 -0.04 2.71 3.05 3if0X1 ASP 80 HB3 0.22 0.04 0.10 -0.04 2.70 3.02 3if0X1 GLY 81 H -1.98 0.06 -0.32 -0.55 8.43 5.64 3if0X1 GLY 81 HA2 -0.36 -0.02 0.28 -0.51 4.01 3.40 3if0X1 GLY 81 HA3 -0.12 0.27 0.86 -0.51 4.01 4.50 3if0X1 PHE 82 H -0.20 0.02 -0.31 -0.55 8.34 7.29 3if0X1 PHE 82 HA 0.06 0.16 0.75 -0.75 4.62 4.83 3if0X1 PHE 82 HB2 -0.08 0.07 -0.16 -0.04 3.15 2.94 3if0X1 PHE 82 HB3 -0.20 -0.07 0.05 -0.04 3.06 2.80 3if0X1 PHE 82 HD2 -0.90 0.02 -0.07 -0.04 7.28 6.29 3if0X1 PHE 82 HE2 -0.46 -0.01 -0.03 -0.04 7.38 6.84 3if0X1 PHE 82 HZ -0.36 -0.03 -0.03 -0.04 7.32 6.86 3if0X1 PHE 83 H 0.31 0.12 0.11 -0.55 8.34 8.33 3if0X1 PHE 83 HA 0.28 0.32 0.89 -0.75 4.62 5.36 3if0X1 PHE 83 HB2 0.20 -0.05 0.03 -0.04 3.15 3.30 3if0X1 PHE 83 HB3 0.23 0.05 -0.10 -0.04 3.06 3.20 3if0X1 PHE 83 HD2 0.33 0.03 -0.27 -0.04 7.28 7.33 3if0X1 PHE 83 HE2 0.25 0.01 -0.18 -0.04 7.38 7.42 3if0X1 PHE 83 HZ 0.05 0.17 -0.02 -0.04 7.32 7.48 3if0X1 ILE 84 H 0.36 0.69 0.34 -0.55 8.25 9.09 3if0X1 ILE 84 HA 0.34 0.05 0.92 -0.75 4.18 4.74 3if0X1 ILE 84 HB 0.15 0.00 0.11 -0.04 1.89 2.11 3if0X1 ILE 84 HG12 0.13 -0.06 -0.05 -0.04 1.49 1.47 3if0X1 ILE 84 HG13 0.21 0.01 -0.02 -0.04 1.21 1.37 3if0X1 ILE 84 HG23 0.08 -0.00 -0.34 -0.04 0.93 0.63 3if0X1 ILE 84 HD13 -0.06 0.01 -0.08 -0.04 0.88 0.71 3if0X1 GLU 85 H 0.19 0.73 0.33 -0.55 8.60 9.31 3if0X1 GLU 85 HA -0.01 0.18 0.78 -0.75 4.29 4.49 3if0X1 GLU 85 HB2 0.22 -0.03 0.27 -0.04 2.09 2.50 3if0X1 GLU 85 HB3 -0.16 -0.01 0.04 -0.04 1.99 1.81 3if0X1 GLU 85 HG2 0.08 0.01 0.03 -0.04 2.34 2.42 3if0X1 GLU 85 HG3 0.18 0.01 0.10 -0.04 2.34 2.58 3if0X1 LEU 86 H -0.12 0.78 0.38 -0.55 8.37 8.86 3if0X1 LEU 86 HA -0.00 0.23 0.89 -0.75 4.35 4.72 3if0X1 LEU 86 HB2 -0.08 -0.01 -0.10 -0.04 1.64 1.42 3if0X1 LEU 86 HB3 -0.02 -0.09 0.13 -0.04 1.64 1.62 3if0X1 LEU 86 HG -0.14 -0.06 -0.32 -0.04 1.64 1.09 3if0X1 LEU 86 HD13 -0.29 0.04 -0.08 -0.04 0.93 0.56 3if0X1 LEU 86 HD23 -0.41 -0.02 -0.15 -0.04 0.89 0.28 3if0X1 TYR 87 H 0.22 0.88 0.38 -0.55 8.29 9.22 3if0X1 TYR 87 HA 0.01 -0.05 1.02 -0.75 4.56 4.79 3if0X1 TYR 87 HB2 -0.02 0.14 0.01 -0.04 3.06 3.15 3if0X1 TYR 87 HB3 -0.02 -0.02 -0.02 -0.04 2.98 2.88 3if0X1 TYR 87 HD2 -0.01 0.19 -0.25 -0.04 7.15 7.04 3if0X1 TYR 87 HE2 0.01 0.16 -0.20 -0.04 6.85 6.78 3if0X1 GLU 88 H 0.14 0.08 0.13 -0.55 8.60 8.41 3if0X1 GLU 88 HA 0.25 0.02 0.43 -0.75 4.29 4.23 3if0X1 GLU 88 HB2 0.08 -0.03 0.13 -0.04 2.09 2.23 3if0X1 GLU 88 HB3 0.06 0.01 0.04 -0.04 1.99 2.07 3if0X1 GLU 88 HG2 0.04 -0.01 0.03 -0.04 2.34 2.35 3if0X1 GLU 88 HG3 0.03 0.25 0.03 -0.04 2.34 2.62 3if0X1 LYS 89 H 0.01 0.05 0.16 -0.55 8.42 8.09 3if0X1 LYS 89 HA -0.07 0.24 0.58 -0.75 4.32 4.31 3if0X1 LYS 89 HB2 -0.11 -0.08 0.07 -0.04 1.87 1.71 3if0X1 LYS 89 HB3 -0.15 0.12 0.13 -0.04 1.79 1.84 3if0X1 LYS 89 HG2 -0.63 0.05 -0.18 -0.04 1.46 0.65 3if0X1 LYS 89 HG3 -0.28 -0.14 0.09 -0.04 1.46 1.09 3if0X1 LYS 89 HD2 -0.24 -0.09 0.02 -0.04 1.69 1.35 3if0X1 LYS 89 HD3 -0.30 0.09 0.03 -0.04 1.68 1.46 3if0X1 LYS 89 HE2 -1.28 0.01 -0.18 -0.04 2.99 1.49 3if0X1 LYS 89 HE3 -0.78 -0.13 -0.03 -0.04 2.99 2.01 3if0X1 GLY 90 H -0.08 0.26 0.16 -0.55 8.43 8.22 3if0X1 GLY 90 HA2 -0.09 -0.00 0.32 -0.51 4.01 3.73 3if0X1 GLY 90 HA3 -0.07 0.06 0.37 -0.51 4.01 3.87 3if0X1 ILE 91 H -0.07 0.40 -0.52 -0.55 8.25 7.50 3if0X1 ILE 91 HA -0.14 0.09 0.67 -0.75 4.18 4.04 3if0X1 ILE 91 HB 0.01 0.12 -0.06 -0.04 1.89 1.91 3if0X1 ILE 91 HG12 0.03 -0.04 -0.08 -0.04 1.49 1.36 3if0X1 ILE 91 HG13 -0.04 0.02 -0.10 -0.04 1.21 1.05 3if0X1 ILE 91 HG23 -0.12 -0.04 -0.38 -0.04 0.93 0.35 3if0X1 ILE 91 HD13 0.01 -0.00 -0.16 -0.04 0.88 0.69 3if0X1 ILE 92 H -0.25 0.12 0.12 -0.55 8.25 7.68 3if0X1 ILE 92 HA -0.77 0.24 0.82 -0.75 4.18 3.71 3if0X1 ILE 92 HB -0.23 -0.07 0.14 -0.04 1.89 1.69 3if0X1 ILE 92 HG12 -1.14 -0.01 -0.03 -0.04 1.49 0.28 3if0X1 ILE 92 HG13 -0.62 0.04 -0.17 -0.04 1.21 0.42 3if0X1 ILE 92 HG23 -0.34 0.04 -0.09 -0.04 0.93 0.50 3if0X1 ILE 92 HD13 -0.14 -0.01 0.00 -0.04 0.88 0.69 3if0X1 PRO 93 HA -1.48 -0.01 0.26 -0.51 4.44 2.71 3if0X1 PRO 93 HB2 -0.04 0.03 0.00 -0.04 2.28 2.23 3if0X1 PRO 93 HB3 -0.35 -0.04 -0.03 -0.04 2.02 1.56 3if0X1 PRO 93 HG2 -0.30 0.43 0.09 -0.04 2.03 2.21 3if0X1 PRO 93 HG3 -0.49 -0.03 -0.12 -0.04 2.03 1.35 3if0X1 PRO 93 HD2 -0.94 0.06 0.21 -0.04 3.68 2.96 3if0X1 PRO 93 HD3 -0.65 0.30 0.27 -0.04 3.65 3.54 3if0X1 GLY 94 H -0.04 0.20 0.11 -0.55 8.43 8.16 3if0X1 GLY 94 HA2 0.14 -0.00 0.34 -0.51 4.01 3.98 3if0X1 GLY 94 HA3 0.12 0.09 0.48 -0.51 4.01 4.19 3if0X1 THR 95 H -0.06 0.33 -0.79 -0.55 8.28 7.22 3if0X1 THR 95 HA 0.03 0.01 0.36 -0.75 4.39 4.03 3if0X1 THR 95 HB -0.09 0.67 0.13 -0.04 4.32 4.99 3if0X1 THR 95 HG23 -0.04 -0.08 -0.13 -0.04 1.22 0.93 3if0X1 ILE 96 H 0.05 0.14 -0.10 -0.55 8.25 7.79 3if0X1 ILE 96 HA 0.05 0.15 0.42 -0.75 4.18 4.05 3if0X1 ILE 96 HB 0.05 -0.04 0.15 -0.04 1.89 2.00 3if0X1 ILE 96 HG12 0.07 -0.08 -0.14 -0.04 1.49 1.30 3if0X1 ILE 96 HG13 0.20 0.15 -0.39 -0.04 1.21 1.13 3if0X1 ILE 96 HG23 0.02 -0.01 -0.13 -0.04 0.93 0.77 3if0X1 ILE 96 HD13 0.07 -0.02 -0.05 -0.04 0.88 0.84 3if0X1 GLU 97 H 0.06 0.11 0.09 -0.55 8.60 8.30 3if0X1 GLU 97 HA 0.10 0.05 0.60 -0.75 4.29 4.29 3if0X1 GLU 97 HB2 -0.01 0.01 0.05 -0.04 2.09 2.10 3if0X1 GLU 97 HB3 -0.02 0.09 0.08 -0.04 1.99 2.10 3if0X1 GLU 97 HG2 0.02 -0.07 0.06 -0.04 2.34 2.31 3if0X1 GLU 97 HG3 0.00 0.07 0.04 -0.04 2.34 2.41 3if0X1 GLN 98 H -0.11 0.07 0.09 -0.55 8.47 7.97 3if0X1 GLN 98 HA -0.87 0.02 0.35 -0.75 4.36 3.12 3if0X1 GLN 98 HB2 -0.67 0.07 -0.02 -0.04 2.15 1.49 3if0X1 GLN 98 HB3 -0.76 -0.06 0.01 -0.04 2.02 1.17 3if0X1 GLN 98 HG2 -0.20 -0.01 -0.63 -0.04 2.40 1.52 3if0X1 GLN 98 HG3 -0.17 0.08 -0.22 -0.04 2.39 2.03 3if0X1 GLN 98 HE21 -0.06 0.10 -0.05 -0.04 6.97 6.92 3if0X1 GLN 98 HE22 -0.11 -0.00 -0.20 -0.04 7.69 7.33 3if0X1 ASP 99 H -0.23 0.36 0.39 -0.55 8.40 8.37 3if0X1 ASP 99 HA -0.19 0.10 0.69 -0.75 4.63 4.48 3if0X1 ASP 99 HB2 -0.01 0.06 0.13 -0.04 2.71 2.85 3if0X1 ASP 99 HB3 -0.14 -0.04 -0.02 -0.04 2.70 2.46 3if0X1 TYR 100 H -0.06 0.33 0.18 -0.55 8.29 8.18 3if0X1 TYR 100 HA -0.08 0.31 0.84 -0.75 4.56 4.87 3if0X1 TYR 100 HB2 -0.13 -0.07 -0.09 -0.04 3.06 2.72 3if0X1 TYR 100 HB3 -0.08 0.04 -0.33 -0.04 2.98 2.58 3if0X1 TYR 100 HD2 -0.08 -0.03 -0.44 -0.04 7.15 6.56 3if0X1 TYR 100 HE2 -0.04 -0.00 -0.13 -0.04 6.85 6.64 3if0X1 LEU 101 H 0.00 0.74 0.21 -0.55 8.37 8.77 3if0X1 LEU 101 HA -0.00 0.14 0.79 -0.75 4.35 4.53 3if0X1 LEU 101 HB2 -0.44 0.05 0.16 -0.04 1.64 1.37 3if0X1 LEU 101 HB3 -0.99 -0.07 -0.01 -0.04 1.64 0.53 3if0X1 LEU 101 HG -0.16 0.01 -0.16 -0.04 1.64 1.30 3if0X1 LEU 101 HD13 -0.32 0.02 -0.02 -0.04 0.93 0.58 3if0X1 LEU 101 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 3if0X1 VAL 102 H 0.19 0.81 0.22 -0.55 8.24 8.90 3if0X1 VAL 102 HA 0.14 0.39 1.22 -0.75 4.13 5.12 3if0X1 VAL 102 HB 0.02 -0.01 -0.11 -0.04 2.12 1.98 3if0X1 VAL 102 HG13 0.02 0.04 -0.17 -0.04 0.97 0.82 3if0X1 VAL 102 HG23 0.11 -0.03 -0.26 -0.04 0.95 0.73 3if0X1 TYR 103 H 0.27 0.65 0.39 -0.55 8.29 9.06 3if0X1 TYR 103 HA 0.20 0.22 1.02 -0.75 4.56 5.24 3if0X1 TYR 103 HB2 0.78 0.00 -0.04 -0.04 3.06 3.77 3if0X1 TYR 103 HB3 0.41 -0.05 0.17 -0.04 2.98 3.47 3if0X1 TYR 103 HD2 -0.17 -0.02 -0.09 -0.04 7.15 6.83 3if0X1 TYR 103 HE2 -0.67 -0.02 -0.06 -0.04 6.85 6.06 3if0X1 PRO 104 HA -0.12 0.29 0.93 -0.51 4.44 5.03 3if0X1 PRO 104 HB2 -0.16 -0.04 -0.35 -0.04 2.28 1.69 3if0X1 PRO 104 HB3 -0.10 0.02 -0.07 -0.04 2.02 1.84 3if0X1 PRO 104 HG2 -0.26 -0.03 0.02 -0.04 2.03 1.72 3if0X1 PRO 104 HG3 -0.13 0.00 -0.00 -0.04 2.03 1.87 3if0X1 PRO 104 HD2 -0.47 0.14 0.27 -0.04 3.68 3.58 3if0X1 PRO 104 HD3 0.01 0.27 0.26 -0.04 3.65 4.15 3if0X1 VAL 105 H -0.11 0.73 0.46 -0.55 8.24 8.76 3if0X1 VAL 105 HA -0.13 0.08 0.76 -0.75 4.13 4.08 3if0X1 VAL 105 HB -0.03 0.03 0.10 -0.04 2.12 2.18 3if0X1 VAL 105 HG13 -0.08 0.02 -0.37 -0.04 0.97 0.50 3if0X1 VAL 105 HG23 -0.02 0.01 -0.21 -0.04 0.95 0.70 3if0X1 SER 106 H -0.03 0.19 0.23 -0.55 8.46 8.31 3if0X1 SER 106 HA -0.03 0.27 0.96 -0.75 4.49 4.93 3if0X1 SER 106 HB2 -0.01 -0.04 0.14 -0.04 3.95 4.00 3if0X1 SER 106 HB3 0.01 0.08 0.10 -0.04 3.93 4.08 3if0X1 GLY 107 H -0.04 0.25 0.12 -0.55 8.43 8.22 3if0X1 GLY 107 HA2 -0.05 0.09 0.21 -0.51 4.01 3.75 3if0X1 GLY 107 HA3 -0.04 0.02 0.28 -0.51 4.01 3.76 3if0X1 GLU 108 H -0.02 -0.02 -0.31 -0.55 8.60 7.70 3if0X1 GLU 108 HA -0.03 0.17 0.61 -0.75 4.29 4.29 3if0X1 GLU 108 HB2 -0.01 -0.03 0.00 -0.04 2.09 2.02 3if0X1 GLU 108 HB3 -0.01 0.02 0.04 -0.04 1.99 2.00 3if0X1 GLU 108 HG2 -0.02 0.05 -0.02 -0.04 2.34 2.30 3if0X1 GLU 108 HG3 -0.02 -0.11 -0.05 -0.04 2.34 2.11 3if0X1 ILE 109 H -0.02 0.17 -0.08 -0.55 8.25 7.77 3if0X1 ILE 109 HA -0.01 0.02 0.51 -0.75 4.18 3.95 3if0X1 ILE 109 HB 0.01 0.06 0.06 -0.04 1.89 1.98 3if0X1 ILE 109 HG12 -0.01 -0.02 0.25 -0.04 1.49 1.67 3if0X1 ILE 109 HG13 -0.01 0.12 0.13 -0.04 1.21 1.42 3if0X1 ILE 109 HG23 0.02 -0.02 0.03 -0.04 0.93 0.93 3if0X1 ILE 109 HD13 -0.01 -0.04 0.11 -0.04 0.88 0.91 3if0X1 ARG 110 H -0.01 0.02 0.19 -0.55 8.46 8.10 3if0X1 ARG 110 HA -0.07 0.14 0.21 -0.75 4.34 3.87 3if0X1 ARG 110 HB2 -0.03 0.05 0.14 -0.04 1.90 2.03 3if0X1 ARG 110 HB3 -0.03 -0.04 0.08 -0.04 1.80 1.77 3if0X1 ARG 110 HG2 -0.08 -0.08 0.04 -0.04 1.67 1.52 3if0X1 ARG 110 HG3 -0.07 0.05 0.10 -0.04 1.67 1.72 3if0X1 ARG 110 HD2 -0.03 0.03 0.02 -0.04 3.22 3.20 3if0X1 ARG 110 HD3 -0.03 -0.01 -0.01 -0.04 3.22 3.13 3if0X1 MET 111 H -0.13 0.26 0.19 -0.55 8.47 8.25 3if0X1 MET 111 HA -0.08 0.05 0.59 -0.75 4.52 4.32 3if0X1 MET 111 HB2 -0.17 0.06 -0.23 -0.04 2.15 1.77 3if0X1 MET 111 HB3 -0.26 -0.05 -0.17 -0.04 2.03 1.52 3if0X1 MET 111 HG2 -0.02 0.23 -0.09 -0.04 2.63 2.71 3if0X1 MET 111 HG3 -0.05 -0.05 -0.08 -0.04 2.56 2.34 3if0X1 MET 111 HE3 -0.05 0.04 -0.12 -0.04 2.10 1.93 3if0X1 THR 112 H -0.11 0.13 0.19 -0.55 8.28 7.94 3if0X1 THR 112 HA -0.34 0.34 0.90 -0.75 4.39 4.54 3if0X1 THR 112 HB -0.02 -0.01 0.21 -0.04 4.32 4.46 3if0X1 THR 112 HG23 -0.05 0.06 -0.01 -0.04 1.22 1.18 3if0X1 TRP 113 H -0.23 0.27 0.15 -0.55 7.97 7.62 3if0X1 TRP 113 HA -0.01 0.12 0.43 -0.75 4.62 4.41 3if0X1 TRP 113 HB2 0.02 0.02 0.07 -0.04 3.23 3.29 3if0X1 TRP 113 HB3 0.03 0.06 0.08 -0.04 3.23 3.36 3if0X1 TRP 113 HD1 0.01 -0.00 0.08 -0.04 7.22 7.27 3if0X1 TRP 113 HE1 0.01 0.04 0.03 -0.04 10.20 10.24 3if0X1 TRP 113 HE3 0.01 -0.04 0.01 -0.04 7.59 7.53 3if0X1 TRP 113 HZ2 0.01 0.03 -0.01 -0.04 7.44 7.43 3if0X1 TRP 113 HZ3 0.02 0.02 -0.04 -0.04 7.13 7.10 3if0X1 TRP 113 HH2 0.01 0.03 -0.03 -0.04 7.19 7.16 3if0X1 GLY 114 H 0.13 0.06 -0.25 -0.55 8.43 7.82 3if0X1 GLY 114 HA2 0.11 0.13 0.43 -0.51 4.01 4.17 3if0X1 GLY 114 HA3 0.07 0.09 0.25 -0.51 4.01 3.91 3if0X1 GLU 115 H -0.00 0.15 -0.30 -0.55 8.60 7.90 3if0X1 GLU 115 HA -0.01 0.10 0.50 -0.75 4.29 4.13 3if0X1 GLU 115 HB2 -0.06 0.13 0.24 -0.04 2.09 2.36 3if0X1 GLU 115 HB3 -0.02 0.08 0.03 -0.04 1.99 2.04 3if0X1 GLU 115 HG2 -0.00 0.06 0.03 -0.04 2.34 2.38 3if0X1 GLU 115 HG3 -0.02 -0.15 0.10 -0.04 2.34 2.22 3if0X1 LEU 116 H -0.02 0.35 -0.10 -0.55 8.37 8.06 3if0X1 LEU 116 HA -0.09 0.06 0.40 -0.75 4.35 3.96 3if0X1 LEU 116 HB2 -0.07 0.01 0.06 -0.04 1.64 1.60 3if0X1 LEU 116 HB3 0.05 0.11 0.13 -0.04 1.64 1.88 3if0X1 LEU 116 HG -0.64 -0.01 -0.23 -0.04 1.64 0.72 3if0X1 LEU 116 HD13 -0.24 -0.00 -0.01 -0.04 0.93 0.64 3if0X1 LEU 116 HD23 -0.29 0.01 -0.05 -0.04 0.89 0.51 3if0X1 LEU 117 H 0.07 0.43 -0.24 -0.55 8.37 8.08 3if0X1 LEU 117 HA 0.18 0.03 0.40 -0.75 4.35 4.21 3if0X1 LEU 117 HB2 0.13 0.11 0.15 -0.04 1.64 1.99 3if0X1 LEU 117 HB3 0.09 0.07 0.02 -0.04 1.64 1.78 3if0X1 LEU 117 HG 0.15 -0.01 -0.01 -0.04 1.64 1.73 3if0X1 LEU 117 HD13 0.21 -0.00 -0.01 -0.04 0.93 1.09 3if0X1 LEU 117 HD23 0.10 -0.00 -0.02 -0.04 0.89 0.93 3if0X1 ASP 118 H 0.02 0.40 -0.23 -0.55 8.40 8.05 3if0X1 ASP 118 HA -0.00 0.02 0.39 -0.75 4.63 4.28 3if0X1 ASP 118 HB2 -0.02 0.13 0.20 -0.04 2.71 2.97 3if0X1 ASP 118 HB3 -0.04 -0.02 -0.03 -0.04 2.70 2.56 3if0X1 ILE 119 H -0.08 0.55 -0.11 -0.55 8.25 8.07 3if0X1 ILE 119 HA -0.07 0.03 0.43 -0.75 4.18 3.82 3if0X1 ILE 119 HB -0.24 0.07 0.13 -0.04 1.89 1.81 3if0X1 ILE 119 HG12 -0.14 0.27 0.04 -0.04 1.49 1.62 3if0X1 ILE 119 HG13 -0.54 -0.03 -0.03 -0.04 1.21 0.57 3if0X1 ILE 119 HG23 -0.17 -0.01 -0.12 -0.04 0.93 0.59 3if0X1 ILE 119 HD13 0.02 -0.03 -0.04 -0.04 0.88 0.79 3if0X1 TYR 120 H -0.14 0.67 -0.07 -0.55 8.29 8.20 3if0X1 TYR 120 HA -0.82 0.01 0.35 -0.75 4.56 3.35 3if0X1 TYR 120 HB2 -0.18 -0.01 0.08 -0.04 3.06 2.91 3if0X1 TYR 120 HB3 0.01 0.08 0.16 -0.04 2.98 3.18 3if0X1 TYR 120 HD2 0.22 0.02 -0.02 -0.04 7.15 7.34 3if0X1 TYR 120 HE2 0.15 0.05 0.08 -0.04 6.85 7.09 3if0X1 ASN 121 H 0.01 0.66 -0.22 -0.55 8.53 8.43 3if0X1 ASN 121 HA -0.20 -0.02 0.42 -0.75 4.76 4.20 3if0X1 ASN 121 HB2 -0.02 0.10 0.17 -0.04 2.88 3.09 3if0X1 ASN 121 HB3 -0.03 -0.05 0.02 -0.04 2.79 2.69 3if0X1 ASN 121 HD21 0.08 -0.09 -0.07 -0.04 7.03 6.91 3if0X1 ASN 121 HD22 0.03 -0.04 -0.11 -0.04 7.74 7.59 3if0X1 LYS 122 H -0.06 0.53 -0.20 -0.55 8.42 8.13 3if0X1 LYS 122 HA -0.04 0.01 0.45 -0.75 4.32 3.99 3if0X1 LYS 122 HB2 -0.09 0.06 0.16 -0.04 1.87 1.95 3if0X1 LYS 122 HB3 0.17 0.16 0.16 -0.04 1.79 2.23 3if0X1 LYS 122 HG2 0.26 -0.02 -0.14 -0.04 1.46 1.52 3if0X1 LYS 122 HG3 -0.05 -0.02 0.04 -0.04 1.46 1.39 3if0X1 LYS 122 HD2 -0.73 -0.04 -0.04 -0.04 1.69 0.85 3if0X1 LYS 122 HD3 -0.50 -0.02 -0.02 -0.04 1.68 1.09 3if0X1 LYS 122 HE2 -0.38 -0.03 -0.02 -0.04 2.99 2.53 3if0X1 LYS 122 HE3 -0.23 0.14 0.02 -0.04 2.99 2.87 3if0X1 ALA 123 H -0.09 0.43 -0.23 -0.55 8.40 7.96 3if0X1 ALA 123 HA -0.24 0.01 0.45 -0.75 4.34 3.81 3if0X1 ALA 123 HB3 -0.25 0.05 0.03 -0.04 1.41 1.21 3if0X1 ILE 124 H -0.32 0.44 -0.06 -0.55 8.25 7.77 3if0X1 ILE 124 HA -0.18 0.08 0.57 -0.75 4.18 3.90 3if0X1 ILE 124 HB -0.28 0.06 0.20 -0.04 1.89 1.83 3if0X1 ILE 124 HG12 -1.26 0.08 -0.00 -0.04 1.49 0.27 3if0X1 ILE 124 HG13 -0.36 -0.09 0.03 -0.04 1.21 0.75 3if0X1 ILE 124 HG23 -0.10 -0.02 -0.07 -0.04 0.93 0.70 3if0X1 ILE 124 HD13 -0.24 -0.01 -0.05 -0.04 0.88 0.54 3if0X1 ALA 125 H -0.11 0.62 -0.13 -0.55 8.40 8.24 3if0X1 ALA 125 HA -0.05 0.00 0.43 -0.75 4.34 3.97 3if0X1 ALA 125 HB3 -0.04 0.01 0.12 -0.04 1.41 1.45 3if0X1 ARG 126 H -0.07 0.24 -0.62 -0.55 8.46 7.47 3if0X1 ARG 126 HA -0.02 0.13 0.83 -0.75 4.34 4.52 3if0X1 ARG 126 HB2 -0.06 0.06 0.11 -0.04 1.90 1.97 3if0X1 ARG 126 HB3 -0.02 -0.07 0.15 -0.04 1.80 1.83 3if0X1 ARG 126 HG2 0.02 -0.02 0.01 -0.04 1.67 1.63 3if0X1 ARG 126 HG3 0.01 0.06 -0.10 -0.04 1.67 1.59 3if0X1 ARG 126 HD2 0.09 -0.05 -0.02 -0.04 3.22 3.20 3if0X1 ARG 126 HD3 0.11 0.01 -0.03 -0.04 3.22 3.26 3if0X1 LYS 127 H -0.07 0.52 -0.44 -0.55 8.42 7.89 3if0X1 LYS 127 HA -0.06 0.02 0.36 -0.75 4.32 3.88 3if0X1 LYS 127 HB2 -0.03 0.10 -0.53 -0.04 1.87 1.37 3if0X1 LYS 127 HB3 -0.04 -0.07 0.21 -0.04 1.79 1.85 3if0X1 LYS 127 HG2 -0.03 -0.05 0.03 -0.04 1.46 1.37 3if0X1 LYS 127 HG3 -0.03 0.08 -0.07 -0.04 1.46 1.39 3if0X1 LYS 127 HD2 -0.02 0.01 -0.07 -0.04 1.69 1.58 3if0X1 LYS 127 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.58 3if0X1 LYS 127 HE2 -0.02 -0.03 0.01 -0.04 2.99 2.91 3if0X1 LYS 127 HE3 -0.02 0.00 -0.00 -0.04 2.99 2.93 3if0X1 SER 128 H -0.10 0.55 -0.07 -0.55 8.46 8.30 3if0X1 SER 128 HA -0.10 0.13 0.64 -0.75 4.49 4.41 3if0X1 SER 128 HB2 -0.14 0.01 0.02 -0.04 3.95 3.80 3if0X1 SER 128 HB3 -0.10 0.10 -0.12 -0.04 3.93 3.77 3if0X1 LYS 129 H -0.19 0.24 0.17 -0.55 8.42 8.09 3if0X1 LYS 129 HA 0.06 0.05 0.58 -0.75 4.32 4.25 3if0X1 LYS 129 HB2 -0.70 0.20 0.17 -0.04 1.87 1.51 3if0X1 LYS 129 HB3 -0.07 -0.05 0.09 -0.04 1.79 1.73 3if0X1 LYS 129 HG2 -0.04 -0.03 0.06 -0.04 1.46 1.41 3if0X1 LYS 129 HG3 -0.16 0.01 0.09 -0.04 1.46 1.36 3if0X1 LYS 129 HD2 -0.29 -0.04 0.01 -0.04 1.69 1.34 3if0X1 LYS 129 HD3 -0.09 -0.04 0.02 -0.04 1.68 1.53 3if0X1 LYS 129 HE2 -0.18 -0.05 0.03 -0.04 2.99 2.74 3if0X1 LYS 129 HE3 -0.21 0.02 0.08 -0.04 2.99 2.84 3if0X1 PHE 130 H 0.40 0.20 0.28 -0.55 8.34 8.66 3if0X1 PHE 130 HA 0.13 0.30 1.01 -0.75 4.62 5.30 3if0X1 PHE 130 HB2 0.16 0.05 0.03 -0.04 3.15 3.34 3if0X1 PHE 130 HB3 0.50 0.09 0.24 -0.04 3.06 3.85 3if0X1 PHE 130 HD2 0.36 0.09 0.02 -0.04 7.28 7.71 3if0X1 PHE 130 HE2 0.23 -0.05 -0.10 -0.04 7.38 7.43 3if0X1 PHE 130 HZ 0.16 -0.04 -0.10 -0.04 7.32 7.30 3if0X1 MET 131 H -0.23 0.65 0.39 -0.55 8.47 8.72 3if0X1 MET 131 HA -0.25 0.22 0.98 -0.75 4.52 4.72 3if0X1 MET 131 HB2 -0.46 -0.00 -0.25 -0.04 2.15 1.40 3if0X1 MET 131 HB3 -0.15 -0.04 -0.09 -0.04 2.03 1.71 3if0X1 MET 131 HG2 -0.04 0.04 -0.36 -0.04 2.63 2.23 3if0X1 MET 131 HG3 -0.22 -0.01 -0.24 -0.04 2.56 2.04 3if0X1 MET 131 HE3 -1.15 0.01 -0.19 -0.04 2.10 0.73 3if0X1 LEU 132 H -0.16 0.68 0.32 -0.55 8.37 8.67 3if0X1 LEU 132 HA -0.03 0.19 0.99 -0.75 4.35 4.75 3if0X1 LEU 132 HB2 -0.05 -0.02 0.04 -0.04 1.64 1.57 3if0X1 LEU 132 HB3 0.06 -0.02 0.13 -0.04 1.64 1.78 3if0X1 LEU 132 HG 0.03 0.01 -0.30 -0.04 1.64 1.34 3if0X1 LEU 132 HD13 0.21 0.05 -0.02 -0.04 0.93 1.13 3if0X1 LEU 132 HD23 -0.05 -0.02 -0.11 -0.04 0.89 0.67 3if0X1 ALA 133 H 0.02 0.69 0.23 -0.55 8.40 8.80 3if0X1 ALA 133 HA -0.18 0.31 1.03 -0.75 4.34 4.74 3if0X1 ALA 133 HB3 -0.06 -0.02 -0.09 -0.04 1.41 1.20 3if0X1 ILE 134 H -0.08 0.68 0.26 -0.55 8.25 8.56 3if0X1 ILE 134 HA -0.06 0.23 0.94 -0.75 4.18 4.54 3if0X1 ILE 134 HB 0.07 -0.02 0.09 -0.04 1.89 1.99 3if0X1 ILE 134 HG12 -0.05 0.03 -0.24 -0.04 1.49 1.19 3if0X1 ILE 134 HG13 0.01 -0.01 -0.33 -0.04 1.21 0.84 3if0X1 ILE 134 HG23 -0.04 -0.03 -0.22 -0.04 0.93 0.60 3if0X1 ILE 134 HD13 -0.27 -0.00 -0.13 -0.04 0.88 0.44 3if0X1 VAL 135 H -0.06 0.68 0.40 -0.55 8.24 8.70 3if0X1 VAL 135 HA -0.11 0.34 0.90 -0.75 4.13 4.51 3if0X1 VAL 135 HB -0.03 0.01 -0.06 -0.04 2.12 2.00 3if0X1 VAL 135 HG13 0.01 0.05 0.07 -0.04 0.97 1.07 3if0X1 VAL 135 HG23 -0.09 0.03 -0.19 -0.04 0.95 0.66 3if0X1 ASP 136 H -0.10 0.57 0.24 -0.55 8.40 8.56 3if0X1 ASP 136 HA -0.06 0.10 0.73 -0.75 4.63 4.64 3if0X1 ASP 136 HB2 -0.05 -0.07 0.18 -0.04 2.71 2.73 3if0X1 ASP 136 HB3 -0.05 0.10 0.05 -0.04 2.70 2.76 3if0X1 SER 137 H -0.07 0.18 0.16 -0.55 8.46 8.19 3if0X1 SER 137 HA -0.09 0.13 0.22 -0.75 4.49 3.99 3if0X1 SER 137 HB2 -0.06 0.07 0.12 -0.04 3.95 4.03 3if0X1 SER 137 HB3 -0.05 -0.00 0.12 -0.04 3.93 3.95 3if0X1 GLU 138 H -0.11 -0.01 -0.31 -0.55 8.60 7.63 3if0X1 GLU 138 HA -0.11 0.26 0.88 -0.75 4.29 4.56 3if0X1 GLU 138 HB2 -0.08 -0.07 0.01 -0.04 2.09 1.91 3if0X1 GLU 138 HB3 -0.07 0.08 0.14 -0.04 1.99 2.09 3if0X1 GLU 138 HG2 -0.06 0.08 -0.07 -0.04 2.34 2.25 3if0X1 GLU 138 HG3 -0.06 -0.10 -0.05 -0.04 2.34 2.09 3if0X1 GLY 139 H -0.26 0.47 -0.25 -0.55 8.43 7.85 3if0X1 GLY 139 HA2 -0.76 0.03 0.24 -0.51 4.01 3.00 3if0X1 GLY 139 HA3 -0.82 0.13 0.48 -0.51 4.01 3.29 3if0X1 ASP 140 H -0.15 -0.12 -0.30 -0.55 8.40 7.27 3if0X1 ASP 140 HA -0.07 0.20 0.64 -0.75 4.63 4.64 3if0X1 ASP 140 HB2 -0.07 -0.15 0.00 -0.04 2.71 2.45 3if0X1 ASP 140 HB3 -0.05 0.09 -0.01 -0.04 2.70 2.68 3if0X1 VAL 141 H -0.07 0.23 0.17 -0.55 8.24 8.02 3if0X1 VAL 141 HA -0.19 0.32 0.98 -0.75 4.13 4.48 3if0X1 VAL 141 HB -0.18 -0.01 -0.01 -0.04 2.12 1.89 3if0X1 VAL 141 HG13 -0.51 0.00 -0.23 -0.04 0.97 0.19 3if0X1 VAL 141 HG23 -0.04 0.02 -0.26 -0.04 0.95 0.63 3if0X1 THR 142 H -0.24 0.54 0.33 -0.55 8.28 8.36 3if0X1 THR 142 HA -0.26 0.21 0.81 -0.75 4.39 4.40 3if0X1 THR 142 HB -0.24 0.03 0.07 -0.04 4.32 4.14 3if0X1 THR 142 HG23 -0.05 -0.00 -0.11 -0.04 1.22 1.02 3if0X1 TYR 143 H -0.30 0.23 0.18 -0.55 8.29 7.84 3if0X1 TYR 143 HA -0.11 0.35 1.03 -0.75 4.56 5.06 3if0X1 TYR 143 HB2 -0.26 -0.01 0.03 -0.04 3.06 2.78 3if0X1 TYR 143 HB3 -0.25 0.01 -0.10 -0.04 2.98 2.60 3if0X1 TYR 143 HD2 -0.15 0.02 -0.15 -0.04 7.15 6.83 3if0X1 TYR 143 HE2 -0.09 0.03 -0.16 -0.04 6.85 6.58 3if0X1 TYR 144 H 0.13 0.58 0.31 -0.55 8.29 8.75 3if0X1 TYR 144 HA 0.00 0.13 0.90 -0.75 4.56 4.84 3if0X1 TYR 144 HB2 0.01 -0.08 0.06 -0.04 3.06 3.01 3if0X1 TYR 144 HB3 0.05 0.09 0.00 -0.04 2.98 3.08 3if0X1 TYR 144 HD2 -0.01 0.10 -0.09 -0.04 7.15 7.10 3if0X1 TYR 144 HE2 -0.04 -0.01 -0.17 -0.04 6.85 6.58 3if0X1 GLU 145 H 0.05 0.13 0.15 -0.55 8.60 8.39 3if0X1 GLU 145 HA 0.04 0.22 0.90 -0.75 4.29 4.70 3if0X1 GLU 145 HB2 0.03 -0.01 0.09 -0.04 2.09 2.16 3if0X1 GLU 145 HB3 0.08 -0.03 0.10 -0.04 1.99 2.09 3if0X1 GLU 145 HG2 0.16 -0.04 -0.24 -0.04 2.34 2.19 3if0X1 GLU 145 HG3 0.28 0.15 0.10 -0.04 2.34 2.82 3if0X1 PHE 146 H 0.29 0.55 0.23 -0.55 8.34 8.86 3if0X1 PHE 146 HA 0.08 0.11 0.68 -0.75 4.62 4.74 3if0X1 PHE 146 HB2 0.18 0.02 -0.10 -0.04 3.15 3.21 3if0X1 PHE 146 HB3 0.54 -0.01 0.06 -0.04 3.06 3.61 3if0X1 PHE 146 HD2 -0.04 0.02 -0.09 -0.04 7.28 7.12 3if0X1 PHE 146 HE2 -0.19 -0.01 -0.09 -0.04 7.38 7.04 3if0X1 PHE 146 HZ -0.02 -0.03 -0.10 -0.04 7.32 7.13 3if0X1 ARG 147 H -0.37 0.26 0.08 -0.55 8.46 7.88 3if0X1 ARG 147 HA -0.09 0.13 0.76 -0.75 4.34 4.39 3if0X1 ARG 147 HB2 0.07 0.08 0.03 -0.04 1.90 2.05 3if0X1 ARG 147 HB3 0.14 0.04 -0.09 -0.04 1.80 1.85 3if0X1 ARG 147 HG2 0.01 -0.07 -0.14 -0.04 1.67 1.42 3if0X1 ARG 147 HG3 -0.06 0.01 -0.13 -0.04 1.67 1.45 3if0X1 ARG 147 HD2 0.03 0.06 -0.07 -0.04 3.22 3.20 3if0X1 ARG 147 HD3 0.06 -0.01 -0.07 -0.04 3.22 3.16 3if0X1 LYS 148 H 0.04 0.14 0.12 -0.55 8.42 8.18 3if0X1 LYS 148 HA -0.23 0.05 0.46 -0.75 4.32 3.84 3if0X1 LYS 148 HB2 0.05 -0.00 0.07 -0.04 1.87 1.95 3if0X1 LYS 148 HB3 0.14 0.02 0.10 -0.04 1.79 2.00 3if0X1 LYS 148 HG2 0.01 0.01 -0.20 -0.04 1.46 1.22 3if0X1 LYS 148 HG3 -0.03 -0.02 0.05 -0.04 1.46 1.42 3if0X1 LYS 148 HD2 0.10 -0.02 -0.01 -0.04 1.69 1.72 3if0X1 LYS 148 HD3 0.09 0.01 -0.03 -0.04 1.68 1.71 3if0X1 LYS 148 HE2 0.03 0.00 -0.04 -0.04 2.99 2.94 3if0X1 LYS 148 HE3 0.01 0.05 -0.02 -0.04 2.99 2.99 3if0X1 LEU 149 H -0.09 0.15 0.09 -0.55 8.37 7.98 3if0X1 LEU 149 HA -0.03 0.26 0.69 -0.75 4.35 4.51 3if0X1 LEU 149 HB2 -0.05 -0.02 0.10 -0.04 1.64 1.63 3if0X1 LEU 149 HB3 -0.03 0.03 0.07 -0.04 1.64 1.66 3if0X1 LEU 149 HG -0.09 0.02 -0.02 -0.04 1.64 1.51 3if0X1 LEU 149 HD13 -0.04 -0.00 0.01 -0.04 0.93 0.85 3if0X1 LEU 149 HD23 -0.04 0.03 -0.14 -0.04 0.89 0.70