============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 33 0.900 0.256 -9.075 13.307 -99.200 -91.000 PHE 51 1.000 12.480 -12.777 -1.996 -99.200 -91.000 PHE 63 1.000 6.262 -12.227 1.837 -99.200 -91.000 TYR 71 0.840 0.117 -14.405 8.669 -99.200 -91.000 TYR 75 0.840 9.587 -7.459 -0.558 -99.200 -91.000 PHE 88 1.000 -2.989 7.826 -17.594 -99.200 -91.000 PHE 92 1.000 3.838 8.992 -4.194 -99.200 -91.000 HIS 102 0.900 -2.481 -5.562 -3.641 -99.200 -91.000 HIS 106 0.900 -4.370 -8.427 -2.007 -99.200 -91.000 TYR 110 0.840 -7.297 -12.573 -0.774 -99.200 -91.000 HIS 112 0.900 -9.947 -20.150 -1.289 -99.200 -91.000 PHE 114 1.000 -13.359 -14.554 -3.747 -99.200 -91.000 PHE 123 1.000 -11.014 0.020 -10.067 -99.200 -91.000 TYR 129 0.840 -11.388 -1.754 2.311 -99.200 -91.000 TRP 134 1.040 -6.931 10.831 -1.353 -99.200 -91.000 TRP6 134 1.020 -7.550 10.639 -3.610 -99.200 -91.000 TRP 137 1.040 -1.977 11.041 3.250 -99.200 -91.000 TRP6 137 1.020 -0.071 11.369 1.918 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tviA2 MET 1 H -0.07 0.00 -0.05 -0.55 8.47 7.81 1tviA2 MET 1 HA -0.11 -0.02 0.12 -0.75 4.52 3.76 1tviA2 MET 1 HB2 -0.15 -0.09 0.02 -0.04 2.15 1.90 1tviA2 MET 1 HB3 -0.32 0.15 0.16 -0.04 2.03 1.97 1tviA2 MET 1 HG2 -0.24 0.01 0.03 -0.04 2.63 2.38 1tviA2 MET 1 HG3 -0.12 -0.04 0.01 -0.04 2.56 2.38 1tviA2 MET 1 HE3 -0.10 -0.02 -0.09 -0.04 2.10 1.85 1tviA2 ILE 2 H -0.05 0.20 0.09 -0.55 8.25 7.94 1tviA2 ILE 2 HA -0.06 0.29 1.05 -0.75 4.18 4.70 1tviA2 ILE 2 HB -0.04 -0.06 0.05 -0.04 1.89 1.80 1tviA2 ILE 2 HG12 -0.06 0.03 -0.07 -0.04 1.49 1.35 1tviA2 ILE 2 HG13 -0.07 0.09 -0.52 -0.04 1.21 0.67 1tviA2 ILE 2 HG23 -0.06 0.03 -0.02 -0.04 0.93 0.84 1tviA2 ILE 2 HD13 -0.05 0.04 -0.04 -0.04 0.88 0.79 1tviA2 ARG 3 H -0.05 0.73 0.29 -0.55 8.46 8.88 1tviA2 ARG 3 HA -0.03 0.17 0.96 -0.75 4.34 4.68 1tviA2 ARG 3 HB2 -0.03 0.05 -0.12 -0.04 1.90 1.76 1tviA2 ARG 3 HB3 -0.07 -0.09 -0.01 -0.04 1.80 1.59 1tviA2 ARG 3 HG2 -0.05 -0.00 -0.10 -0.04 1.67 1.48 1tviA2 ARG 3 HG3 -0.02 0.01 0.02 -0.04 1.67 1.64 1tviA2 ARG 3 HD2 0.05 0.00 -0.19 -0.04 3.22 3.04 1tviA2 ARG 3 HD3 -0.04 0.02 -0.11 -0.04 3.22 3.05 1tviA2 ILE 4 H -0.03 0.22 0.15 -0.55 8.25 8.04 1tviA2 ILE 4 HA -0.05 0.16 1.04 -0.75 4.18 4.57 1tviA2 ILE 4 HB -0.02 0.00 0.18 -0.04 1.89 2.01 1tviA2 ILE 4 HG12 -0.03 0.02 -0.25 -0.04 1.49 1.19 1tviA2 ILE 4 HG13 -0.02 0.04 -0.02 -0.04 1.21 1.16 1tviA2 ILE 4 HG23 -0.02 0.00 0.00 -0.04 0.93 0.87 1tviA2 ILE 4 HD13 -0.01 0.01 0.02 -0.04 0.88 0.86 1tviA2 LEU 5 H -0.08 0.69 0.36 -0.55 8.37 8.79 1tviA2 LEU 5 HA -0.04 0.17 0.97 -0.75 4.35 4.70 1tviA2 LEU 5 HB2 -0.07 -0.05 0.09 -0.04 1.64 1.57 1tviA2 LEU 5 HB3 -0.08 -0.02 -0.17 -0.04 1.64 1.32 1tviA2 LEU 5 HG -0.17 0.03 -0.15 -0.04 1.64 1.31 1tviA2 LEU 5 HD13 -0.17 -0.01 -0.16 -0.04 0.93 0.55 1tviA2 LEU 5 HD23 -0.18 -0.06 -0.35 -0.04 0.89 0.26 1tviA2 GLY 6 H -0.03 0.12 0.19 -0.55 8.43 8.17 1tviA2 GLY 6 HA2 -0.00 0.04 0.38 -0.51 4.01 3.92 1tviA2 GLY 6 HA3 -0.02 0.06 0.75 -0.51 4.01 4.29 1tviA2 GLU 7 H 0.02 0.71 0.38 -0.55 8.60 9.17 1tviA2 GLU 7 HA 0.01 0.13 0.86 -0.75 4.29 4.54 1tviA2 GLU 7 HB2 0.02 -0.04 0.02 -0.04 2.09 2.05 1tviA2 GLU 7 HB3 0.02 -0.03 0.07 -0.04 1.99 2.01 1tviA2 GLU 7 HG2 0.01 0.16 -0.73 -0.04 2.34 1.73 1tviA2 GLU 7 HG3 0.02 -0.01 -0.10 -0.04 2.34 2.21 1tviA2 GLY 8 H 0.02 0.11 0.01 -0.55 8.43 8.03 1tviA2 GLY 8 HA2 0.03 -0.03 0.32 -0.51 4.01 3.82 1tviA2 GLY 8 HA3 0.04 0.18 0.56 -0.51 4.01 4.28 1tviA2 LYS 9 H 0.05 0.15 0.10 -0.55 8.42 8.16 1tviA2 LYS 9 HA 0.07 -0.07 0.41 -0.75 4.32 3.98 1tviA2 LYS 9 HB2 0.05 0.01 0.17 -0.04 1.87 2.07 1tviA2 LYS 9 HB3 0.11 0.05 0.10 -0.04 1.79 2.01 1tviA2 LYS 9 HG2 0.14 -0.02 -0.01 -0.04 1.46 1.52 1tviA2 LYS 9 HG3 0.07 0.01 0.07 -0.04 1.46 1.56 1tviA2 LYS 9 HD2 0.06 0.06 0.02 -0.04 1.69 1.78 1tviA2 LYS 9 HD3 0.03 0.01 0.03 -0.04 1.68 1.71 1tviA2 LYS 9 HE2 0.19 -0.04 -0.04 -0.04 2.99 3.06 1tviA2 LYS 9 HE3 0.17 0.02 -0.01 -0.04 2.99 3.13 1tviA2 GLY 10 H 0.07 -0.12 0.27 -0.55 8.43 8.11 1tviA2 GLY 10 HA2 0.05 0.03 0.33 -0.51 4.01 3.90 1tviA2 GLY 10 HA3 0.02 0.24 0.50 -0.51 4.01 4.26 1tviA2 SER 11 H 0.03 0.28 0.18 -0.55 8.46 8.41 1tviA2 SER 11 HA 0.00 0.17 0.39 -0.75 4.49 4.30 1tviA2 SER 11 HB2 0.01 0.13 0.05 -0.04 3.95 4.10 1tviA2 SER 11 HB3 0.02 -0.11 0.13 -0.04 3.93 3.94 1tviA2 LYS 12 H 0.06 0.01 -0.04 -0.55 8.42 7.90 1tviA2 LYS 12 HA 0.06 0.17 0.49 -0.75 4.32 4.28 1tviA2 LYS 12 HB2 0.09 0.02 -0.03 -0.04 1.87 1.91 1tviA2 LYS 12 HB3 0.06 0.12 0.05 -0.04 1.79 1.97 1tviA2 LYS 12 HG2 0.04 0.12 0.01 -0.04 1.46 1.59 1tviA2 LYS 12 HG3 0.04 -0.07 0.02 -0.04 1.46 1.41 1tviA2 LYS 12 HD2 0.06 -0.28 0.08 -0.04 1.69 1.52 1tviA2 LYS 12 HD3 0.06 0.09 0.02 -0.04 1.68 1.81 1tviA2 LYS 12 HE2 0.04 0.01 0.01 -0.04 2.99 3.01 1tviA2 LYS 12 HE3 0.03 0.11 0.01 -0.04 2.99 3.09 1tviA2 LEU 13 H 0.12 -0.12 -0.43 -0.55 8.37 7.39 1tviA2 LEU 13 HA 0.50 0.12 0.35 -0.75 4.35 4.58 1tviA2 LEU 13 HB2 0.44 0.02 0.03 -0.04 1.64 2.09 1tviA2 LEU 13 HB3 0.13 -0.20 0.05 -0.04 1.64 1.57 1tviA2 LEU 13 HG -0.19 0.16 -0.36 -0.04 1.64 1.20 1tviA2 LEU 13 HD13 -1.10 0.00 -0.06 -0.04 0.93 -0.27 1tviA2 LEU 13 HD23 -0.29 -0.02 -0.05 -0.04 0.89 0.49 1tviA2 LEU 14 H 0.03 0.33 -0.48 -0.55 8.37 7.71 1tviA2 LEU 14 HA -0.06 0.10 0.46 -0.75 4.35 4.10 1tviA2 LEU 14 HB2 -0.04 0.12 0.09 -0.04 1.64 1.76 1tviA2 LEU 14 HB3 -0.01 0.06 0.09 -0.04 1.64 1.74 1tviA2 LEU 14 HG -0.05 0.01 -0.09 -0.04 1.64 1.47 1tviA2 LEU 14 HD13 -0.05 -0.01 -0.16 -0.04 0.93 0.67 1tviA2 LEU 14 HD23 -0.10 -0.00 -0.08 -0.04 0.89 0.67 1tviA2 GLU 15 H 0.04 0.47 0.03 -0.55 8.60 8.59 1tviA2 GLU 15 HA 0.03 -0.01 0.35 -0.75 4.29 3.90 1tviA2 GLU 15 HB2 0.05 0.07 0.12 -0.04 2.09 2.28 1tviA2 GLU 15 HB3 0.03 -0.00 0.10 -0.04 1.99 2.09 1tviA2 GLU 15 HG2 0.01 -0.03 0.08 -0.04 2.34 2.36 1tviA2 GLU 15 HG3 0.02 0.19 0.12 -0.04 2.34 2.64 1tviA2 ASN 16 H 0.16 0.15 -1.05 -0.55 8.53 7.23 1tviA2 ASN 16 HA 0.12 0.06 0.46 -0.75 4.76 4.64 1tviA2 ASN 16 HB2 0.59 0.28 0.07 -0.04 2.88 3.78 1tviA2 ASN 16 HB3 0.39 -0.02 -0.01 -0.04 2.79 3.10 1tviA2 ASN 16 HD21 0.31 -0.00 0.01 -0.04 7.03 7.30 1tviA2 ASN 16 HD22 0.05 -0.09 -0.10 -0.04 7.74 7.57 1tviA2 LEU 17 H 0.14 0.49 -0.11 -0.55 8.37 8.34 1tviA2 LEU 17 HA 0.12 0.15 0.91 -0.75 4.35 4.78 1tviA2 LEU 17 HB2 0.01 -0.09 0.23 -0.04 1.64 1.75 1tviA2 LEU 17 HB3 0.20 0.06 0.08 -0.04 1.64 1.94 1tviA2 LEU 17 HG 0.08 0.19 0.14 -0.04 1.64 2.00 1tviA2 LEU 17 HD13 -0.17 -0.02 -0.03 -0.04 0.93 0.67 1tviA2 LEU 17 HD23 -0.86 -0.01 -0.02 -0.04 0.89 -0.05 1tviA2 LYS 18 H 0.05 0.28 -0.35 -0.55 8.42 7.84 1tviA2 LYS 18 HA -0.01 0.08 0.43 -0.75 4.32 4.06 1tviA2 LYS 18 HB2 0.02 0.13 0.15 -0.04 1.87 2.13 1tviA2 LYS 18 HB3 0.00 0.00 0.03 -0.04 1.79 1.78 1tviA2 LYS 18 HG2 -0.02 -0.04 -0.02 -0.04 1.46 1.33 1tviA2 LYS 18 HG3 -0.00 -0.05 -0.27 -0.04 1.46 1.09 1tviA2 LYS 18 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.66 1tviA2 LYS 18 HD3 -0.01 0.01 0.00 -0.04 1.68 1.64 1tviA2 LYS 18 HE2 -0.02 -0.11 0.08 -0.04 2.99 2.89 1tviA2 LYS 18 HE3 -0.02 -0.06 -0.06 -0.04 2.99 2.81 1tviA2 GLU 19 H 0.02 0.25 -0.01 -0.55 8.60 8.31 1tviA2 GLU 19 HA -0.01 0.07 0.40 -0.75 4.29 3.99 1tviA2 GLU 19 HB2 0.00 0.04 0.06 -0.04 2.09 2.16 1tviA2 GLU 19 HB3 0.01 0.04 0.10 -0.04 1.99 2.10 1tviA2 GLU 19 HG2 0.03 -0.04 -0.00 -0.04 2.34 2.29 1tviA2 GLU 19 HG3 0.02 0.04 -0.32 -0.04 2.34 2.04 1tviA2 LYS 20 H 0.02 0.06 -0.74 -0.55 8.42 7.21 1tviA2 LYS 20 HA 0.02 0.09 0.35 -0.75 4.32 4.03 1tviA2 LYS 20 HB2 0.06 -0.10 0.11 -0.04 1.87 1.90 1tviA2 LYS 20 HB3 0.02 0.06 0.04 -0.04 1.79 1.87 1tviA2 LYS 20 HG2 0.09 0.12 0.20 -0.04 1.46 1.84 1tviA2 LYS 20 HG3 0.05 -0.00 0.08 -0.04 1.46 1.55 1tviA2 LYS 20 HD2 0.06 -0.10 -0.00 -0.04 1.69 1.60 1tviA2 LYS 20 HD3 0.10 0.03 0.07 -0.04 1.68 1.84 1tviA2 LYS 20 HE2 0.04 -0.01 0.01 -0.04 2.99 2.99 1tviA2 LYS 20 HE3 0.04 -0.02 -0.03 -0.04 2.99 2.94 1tviA2 LEU 21 H -0.02 0.48 -0.32 -0.55 8.37 7.96 1tviA2 LEU 21 HA -0.06 0.06 0.60 -0.75 4.35 4.19 1tviA2 LEU 21 HB2 -0.06 0.11 0.08 -0.04 1.64 1.74 1tviA2 LEU 21 HB3 -0.09 -0.06 0.03 -0.04 1.64 1.49 1tviA2 LEU 21 HG -0.05 0.18 0.09 -0.04 1.64 1.81 1tviA2 LEU 21 HD13 -0.07 -0.01 -0.01 -0.04 0.93 0.80 1tviA2 LEU 21 HD23 -0.09 -0.01 -0.09 -0.04 0.89 0.66 1tviA2 GLU 22 H -0.03 0.27 -0.18 -0.55 8.60 8.11 1tviA2 GLU 22 HA -0.06 0.01 0.34 -0.75 4.29 3.83 1tviA2 GLU 22 HB2 -0.02 0.17 0.17 -0.04 2.09 2.37 1tviA2 GLU 22 HB3 -0.03 0.01 0.06 -0.04 1.99 1.99 1tviA2 GLU 22 HG2 -0.05 -0.11 -0.01 -0.04 2.34 2.13 1tviA2 GLU 22 HG3 -0.03 0.01 -0.05 -0.04 2.34 2.23 1tviA2 GLU 23 H -0.02 0.28 -0.72 -0.55 8.60 7.59 1tviA2 GLU 23 HA -0.02 0.09 0.46 -0.75 4.29 4.08 1tviA2 GLU 23 HB2 0.01 0.06 0.05 -0.04 2.09 2.16 1tviA2 GLU 23 HB3 0.01 -0.02 0.03 -0.04 1.99 1.97 1tviA2 GLU 23 HG2 -0.00 0.01 -0.00 -0.04 2.34 2.31 1tviA2 GLU 23 HG3 0.01 0.09 0.16 -0.04 2.34 2.55 1tviA2 ILE 24 H -0.05 0.26 -0.05 -0.55 8.25 7.86 1tviA2 ILE 24 HA -0.04 0.09 0.48 -0.75 4.18 3.96 1tviA2 ILE 24 HB -0.44 0.00 0.03 -0.04 1.89 1.44 1tviA2 ILE 24 HG12 -0.11 0.03 0.27 -0.04 1.49 1.65 1tviA2 ILE 24 HG13 -0.19 0.12 0.08 -0.04 1.21 1.18 1tviA2 ILE 24 HG23 0.09 0.00 0.05 -0.04 0.93 1.03 1tviA2 ILE 24 HD13 -0.36 -0.02 0.03 -0.04 0.88 0.49 1tviA2 VAL 25 H -0.10 0.67 -0.15 -0.55 8.24 8.11 1tviA2 VAL 25 HA -0.12 0.07 0.33 -0.75 4.13 3.65 1tviA2 VAL 25 HB -0.10 0.18 -0.01 -0.04 2.12 2.15 1tviA2 VAL 25 HG13 -0.08 0.02 -0.12 -0.04 0.97 0.75 1tviA2 VAL 25 HG23 -0.11 0.00 -0.06 -0.04 0.95 0.74 1tviA2 LYS 26 H -0.05 0.54 -0.26 -0.55 8.42 8.09 1tviA2 LYS 26 HA -0.04 -0.09 0.41 -0.75 4.32 3.84 1tviA2 LYS 26 HB2 -0.04 0.08 0.18 -0.04 1.87 2.06 1tviA2 LYS 26 HB3 -0.03 0.05 0.10 -0.04 1.79 1.87 1tviA2 LYS 26 HG2 -0.02 0.01 -0.04 -0.04 1.46 1.37 1tviA2 LYS 26 HG3 -0.03 -0.08 0.12 -0.04 1.46 1.43 1tviA2 LYS 26 HD2 -0.02 0.00 0.02 -0.04 1.69 1.65 1tviA2 LYS 26 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.62 1tviA2 LYS 26 HE2 -0.04 -0.04 0.07 -0.04 2.99 2.94 1tviA2 LYS 26 HE3 -0.03 -0.03 0.03 -0.04 2.99 2.92 1tviA2 LYS 27 H -0.03 0.47 -0.34 -0.55 8.42 7.97 1tviA2 LYS 27 HA -0.01 -0.03 0.33 -0.75 4.32 3.86 1tviA2 LYS 27 HB2 0.00 0.05 0.12 -0.04 1.87 2.00 1tviA2 LYS 27 HB3 -0.01 -0.04 0.21 -0.04 1.79 1.91 1tviA2 LYS 27 HG2 0.02 0.07 -0.28 -0.04 1.46 1.23 1tviA2 LYS 27 HG3 0.01 -0.05 -0.00 -0.04 1.46 1.38 1tviA2 LYS 27 HD2 0.05 -0.05 -0.04 -0.04 1.69 1.61 1tviA2 LYS 27 HD3 0.07 -0.05 -0.03 -0.04 1.68 1.63 1tviA2 LYS 27 HE2 0.19 -0.07 -0.03 -0.04 2.99 3.04 1tviA2 LYS 27 HE3 0.08 0.09 -0.07 -0.04 2.99 3.05 1tviA2 GLU 28 H -0.05 0.50 -0.19 -0.55 8.60 8.31 1tviA2 GLU 28 HA -0.02 0.01 0.47 -0.75 4.29 4.00 1tviA2 GLU 28 HB2 -0.06 -0.09 0.11 -0.04 2.09 2.01 1tviA2 GLU 28 HB3 -0.09 -0.00 0.12 -0.04 1.99 1.98 1tviA2 GLU 28 HG2 -0.08 0.09 0.03 -0.04 2.34 2.34 1tviA2 GLU 28 HG3 -0.06 -0.00 -0.25 -0.04 2.34 1.98 1tviA2 ILE 29 H -0.06 0.54 -0.13 -0.55 8.25 8.06 1tviA2 ILE 29 HA -0.03 0.05 0.37 -0.75 4.18 3.81 1tviA2 ILE 29 HB -0.04 0.23 -0.24 -0.04 1.89 1.80 1tviA2 ILE 29 HG12 -0.03 -0.05 -0.02 -0.04 1.49 1.35 1tviA2 ILE 29 HG13 -0.03 -0.05 -0.15 -0.04 1.21 0.93 1tviA2 ILE 29 HG23 -0.06 -0.03 -0.01 -0.04 0.93 0.79 1tviA2 ILE 29 HD13 -0.02 0.05 0.09 -0.04 0.88 0.96 1tviA2 GLY 30 H -0.04 0.24 0.08 -0.55 8.43 8.18 1tviA2 GLY 30 HA2 -0.06 -0.02 0.16 -0.51 4.01 3.58 1tviA2 GLY 30 HA3 -0.04 -0.02 0.36 -0.51 4.01 3.79 1tviA2 ASP 31 H -0.06 0.65 0.24 -0.55 8.40 8.69 1tviA2 ASP 31 HA -0.03 0.06 0.50 -0.75 4.63 4.40 1tviA2 ASP 31 HB2 -0.02 0.01 -0.43 -0.04 2.71 2.23 1tviA2 ASP 31 HB3 -0.01 0.01 0.09 -0.04 2.70 2.75 1tviA2 VAL 32 H -0.13 0.15 0.17 -0.55 8.24 7.87 1tviA2 VAL 32 HA 0.09 0.22 0.87 -0.75 4.13 4.55 1tviA2 VAL 32 HB -0.04 0.13 -0.09 -0.04 2.12 2.08 1tviA2 VAL 32 HG13 -0.09 -0.02 -0.12 -0.04 0.97 0.71 1tviA2 VAL 32 HG23 0.03 0.01 0.05 -0.04 0.95 1.01 1tviA2 HIS 33 H 0.18 0.16 0.07 -0.55 8.41 8.28 1tviA2 HIS 33 HA -0.01 0.19 0.69 -0.75 4.63 4.74 1tviA2 HIS 33 HB2 0.01 0.02 0.05 -0.04 3.26 3.31 1tviA2 HIS 33 HB3 -0.08 -0.01 -0.05 -0.04 3.20 3.02 1tviA2 HIS 33 HD2 -0.04 -0.07 -0.09 -0.04 6.97 6.73 1tviA2 HIS 33 HE1 0.02 -0.02 -0.09 -0.04 7.75 7.61 1tviA2 VAL 34 H -0.03 0.38 0.14 -0.55 8.24 8.17 1tviA2 VAL 34 HA -0.01 0.29 1.03 -0.75 4.13 4.67 1tviA2 VAL 34 HB -0.05 -0.00 0.10 -0.04 2.12 2.13 1tviA2 VAL 34 HG13 -0.05 -0.02 -0.11 -0.04 0.97 0.75 1tviA2 VAL 34 HG23 -0.00 -0.02 -0.26 -0.04 0.95 0.63 1tviA2 ASN 35 H -0.11 0.69 0.33 -0.55 8.53 8.88 1tviA2 ASN 35 HA -0.09 0.17 1.13 -0.75 4.76 5.22 1tviA2 ASN 35 HB2 -0.24 -0.08 0.04 -0.04 2.88 2.56 1tviA2 ASN 35 HB3 -0.15 -0.04 -0.03 -0.04 2.79 2.53 1tviA2 ASN 35 HD21 -0.24 -0.09 -0.19 -0.04 7.03 6.47 1tviA2 ASN 35 HD22 -0.18 0.04 -0.17 -0.04 7.74 7.38 1tviA2 VAL 36 H -0.11 0.62 0.41 -0.55 8.24 8.61 1tviA2 VAL 36 HA -0.13 0.36 1.10 -0.75 4.13 4.70 1tviA2 VAL 36 HB -0.08 0.01 0.16 -0.04 2.12 2.17 1tviA2 VAL 36 HG13 -0.06 -0.04 -0.21 -0.04 0.97 0.62 1tviA2 VAL 36 HG23 -0.06 0.02 -0.12 -0.04 0.95 0.75 1tviA2 ILE 37 H -0.19 0.60 0.42 -0.55 8.25 8.53 1tviA2 ILE 37 HA -0.17 0.34 0.87 -0.75 4.18 4.47 1tviA2 ILE 37 HB -0.84 -0.08 0.04 -0.04 1.89 0.97 1tviA2 ILE 37 HG12 -0.69 -0.01 -0.24 -0.04 1.49 0.51 1tviA2 ILE 37 HG13 -0.41 0.01 -0.66 -0.04 1.21 0.11 1tviA2 ILE 37 HG23 -0.10 -0.00 -0.18 -0.04 0.93 0.60 1tviA2 ILE 37 HD13 -0.99 0.02 -0.67 -0.04 0.88 -0.80 1tviA2 LEU 38 H -0.04 0.58 0.26 -0.55 8.37 8.62 1tviA2 LEU 38 HA 0.02 0.16 0.63 -0.75 4.35 4.41 1tviA2 LEU 38 HB2 0.01 -0.18 -0.38 -0.04 1.64 1.05 1tviA2 LEU 38 HB3 0.02 -0.02 -0.33 -0.04 1.64 1.27 1tviA2 LEU 38 HG -0.03 0.17 -0.14 -0.04 1.64 1.60 1tviA2 LEU 38 HD13 0.00 -0.08 -0.17 -0.04 0.93 0.64 1tviA2 LEU 38 HD23 -0.01 -0.03 -0.24 -0.04 0.89 0.57 1tviA2 VAL 39 H 0.07 0.66 0.45 -0.55 8.24 8.87 1tviA2 VAL 39 HA 0.06 0.11 0.90 -0.75 4.13 4.44 1tviA2 VAL 39 HB 0.10 -0.15 -0.19 -0.04 2.12 1.83 1tviA2 VAL 39 HG13 0.16 0.00 -0.38 -0.04 0.97 0.72 1tviA2 VAL 39 HG23 0.17 0.01 -0.08 -0.04 0.95 1.01 1tviA2 SER 40 H 0.04 0.11 0.18 -0.55 8.46 8.24 1tviA2 SER 40 HA 0.04 0.11 0.59 -0.75 4.49 4.47 1tviA2 SER 40 HB2 0.02 0.09 0.20 -0.04 3.95 4.21 1tviA2 SER 40 HB3 0.03 0.10 0.20 -0.04 3.93 4.22 1tviA2 GLU 41 H 0.02 0.17 0.19 -0.55 8.60 8.43 1tviA2 GLU 41 HA 0.02 0.16 0.43 -0.75 4.29 4.16 1tviA2 GLU 41 HB2 0.01 0.04 0.10 -0.04 2.09 2.21 1tviA2 GLU 41 HB3 0.01 -0.04 0.18 -0.04 1.99 2.11 1tviA2 GLU 41 HG2 0.01 0.01 -0.31 -0.04 2.34 2.01 1tviA2 GLU 41 HG3 0.01 0.02 -0.03 -0.04 2.34 2.31 1tviA2 ASP 42 H 0.01 0.09 0.00 -0.55 8.40 7.96 1tviA2 ASP 42 HA 0.01 0.18 0.43 -0.75 4.63 4.49 1tviA2 ASP 42 HB2 0.01 0.03 0.12 -0.04 2.71 2.83 1tviA2 ASP 42 HB3 0.01 -0.05 0.07 -0.04 2.70 2.69 1tviA2 GLU 43 H 0.02 -0.03 -0.20 -0.55 8.60 7.85 1tviA2 GLU 43 HA 0.02 0.12 0.34 -0.75 4.29 4.01 1tviA2 GLU 43 HB2 0.05 -0.04 0.10 -0.04 2.09 2.16 1tviA2 GLU 43 HB3 0.05 0.14 0.12 -0.04 1.99 2.27 1tviA2 GLU 43 HG2 0.02 0.09 0.07 -0.04 2.34 2.48 1tviA2 GLU 43 HG3 0.03 -0.16 0.13 -0.04 2.34 2.29 1tviA2 ILE 44 H 0.04 0.47 -0.56 -0.55 8.25 7.65 1tviA2 ILE 44 HA 0.05 0.07 0.54 -0.75 4.18 4.09 1tviA2 ILE 44 HB 0.07 0.12 -0.09 -0.04 1.89 1.95 1tviA2 ILE 44 HG12 0.04 -0.01 -0.11 -0.04 1.49 1.38 1tviA2 ILE 44 HG13 0.06 -0.03 -0.02 -0.04 1.21 1.17 1tviA2 ILE 44 HG23 0.03 -0.02 -0.01 -0.04 0.93 0.90 1tviA2 ILE 44 HD13 0.11 0.02 -0.21 -0.04 0.88 0.76 1tviA2 LYS 45 H 0.02 0.34 -0.18 -0.55 8.42 8.04 1tviA2 LYS 45 HA 0.00 0.01 0.29 -0.75 4.32 3.87 1tviA2 LYS 45 HB2 0.01 0.04 0.11 -0.04 1.87 1.99 1tviA2 LYS 45 HB3 0.00 0.07 0.26 -0.04 1.79 2.08 1tviA2 LYS 45 HG2 -0.00 -0.04 -0.02 -0.04 1.46 1.35 1tviA2 LYS 45 HG3 0.00 -0.03 -0.05 -0.04 1.46 1.34 1tviA2 LYS 45 HD2 -0.01 -0.00 -0.18 -0.04 1.69 1.46 1tviA2 LYS 45 HD3 -0.01 0.00 -0.47 -0.04 1.68 1.16 1tviA2 LYS 45 HE2 -0.01 0.02 -0.09 -0.04 2.99 2.87 1tviA2 LYS 45 HE3 -0.00 0.01 -0.07 -0.04 2.99 2.88 1tviA2 GLU 46 H -0.01 0.43 -0.25 -0.55 8.60 8.22 1tviA2 GLU 46 HA -0.03 0.12 0.55 -0.75 4.29 4.17 1tviA2 GLU 46 HB2 -0.02 0.04 0.07 -0.04 2.09 2.14 1tviA2 GLU 46 HB3 -0.04 0.02 -0.03 -0.04 1.99 1.89 1tviA2 GLU 46 HG2 -0.02 -0.03 -0.09 -0.04 2.34 2.16 1tviA2 GLU 46 HG3 -0.01 0.02 -0.02 -0.04 2.34 2.30 1tviA2 LEU 47 H -0.02 0.40 -0.06 -0.55 8.37 8.15 1tviA2 LEU 47 HA -0.14 0.01 0.35 -0.75 4.35 3.82 1tviA2 LEU 47 HB2 0.03 0.23 0.23 -0.04 1.64 2.09 1tviA2 LEU 47 HB3 -0.01 0.00 0.11 -0.04 1.64 1.71 1tviA2 LEU 47 HG 0.16 -0.03 -0.03 -0.04 1.64 1.70 1tviA2 LEU 47 HD13 -0.55 0.01 -0.13 -0.04 0.93 0.21 1tviA2 LEU 47 HD23 0.09 -0.01 0.03 -0.04 0.89 0.96 1tviA2 ASN 48 H -0.03 0.61 -0.63 -0.55 8.53 7.93 1tviA2 ASN 48 HA -0.01 -0.03 0.45 -0.75 4.76 4.42 1tviA2 ASN 48 HB2 -0.00 0.12 0.10 -0.04 2.88 3.06 1tviA2 ASN 48 HB3 -0.01 0.26 0.15 -0.04 2.79 3.15 1tviA2 ASN 48 HD21 0.01 -0.04 0.01 -0.04 7.03 6.97 1tviA2 ASN 48 HD22 0.01 -0.10 -0.04 -0.04 7.74 7.58 1tviA2 GLN 49 H -0.05 0.35 -0.07 -0.55 8.47 8.16 1tviA2 GLN 49 HA -0.03 -0.16 0.43 -0.75 4.36 3.85 1tviA2 GLN 49 HB2 -0.04 0.07 0.13 -0.04 2.15 2.26 1tviA2 GLN 49 HB3 -0.05 -0.01 -0.10 -0.04 2.02 1.82 1tviA2 GLN 49 HG2 -0.02 0.03 -0.53 -0.04 2.40 1.83 1tviA2 GLN 49 HG3 -0.02 0.05 -0.86 -0.04 2.39 1.52 1tviA2 GLN 49 HE21 -0.02 0.05 -0.08 -0.04 6.97 6.87 1tviA2 GLN 49 HE22 -0.02 -0.04 -0.06 -0.04 7.69 7.53 1tviA2 GLN 50 H -0.18 0.51 -0.32 -0.55 8.47 7.94 1tviA2 GLN 50 HA -0.26 0.02 0.33 -0.75 4.36 3.69 1tviA2 GLN 50 HB2 -0.63 0.23 0.14 -0.04 2.15 1.84 1tviA2 GLN 50 HB3 -0.88 -0.03 0.01 -0.04 2.02 1.08 1tviA2 GLN 50 HG2 -0.20 -0.01 -0.08 -0.04 2.40 2.07 1tviA2 GLN 50 HG3 -0.18 0.03 -0.49 -0.04 2.39 1.71 1tviA2 GLN 50 HE21 -0.07 -0.08 -0.18 -0.04 6.97 6.60 1tviA2 GLN 50 HE22 -0.03 -0.02 -0.03 -0.04 7.69 7.56 1tviA2 PHE 51 H -0.11 0.15 -0.42 -0.55 8.34 7.40 1tviA2 PHE 51 HA -0.04 0.21 0.93 -0.75 4.62 4.97 1tviA2 PHE 51 HB2 -0.09 -0.03 0.16 -0.04 3.15 3.15 1tviA2 PHE 51 HB3 -0.08 -0.01 0.03 -0.04 3.06 2.96 1tviA2 PHE 51 HD2 -0.13 0.05 0.02 -0.04 7.28 7.19 1tviA2 PHE 51 HE2 -0.05 -0.04 -0.03 -0.04 7.38 7.23 1tviA2 PHE 51 HZ 0.12 -0.04 -0.03 -0.04 7.32 7.32 1tviA2 ARG 52 H 0.09 0.32 0.30 -0.55 8.46 8.62 1tviA2 ARG 52 HA 0.04 0.05 0.49 -0.75 4.34 4.16 1tviA2 ARG 52 HB2 0.03 0.06 0.32 -0.04 1.90 2.27 1tviA2 ARG 52 HB3 0.01 -0.14 0.03 -0.04 1.80 1.66 1tviA2 ARG 52 HG2 0.02 -0.01 0.09 -0.04 1.67 1.72 1tviA2 ARG 52 HG3 0.02 -0.04 0.07 -0.04 1.67 1.68 1tviA2 ARG 52 HD2 0.01 0.01 0.12 -0.04 3.22 3.31 1tviA2 ARG 52 HD3 0.01 0.02 0.09 -0.04 3.22 3.29 1tviA2 GLY 53 H -0.01 0.08 -0.28 -0.55 8.43 7.67 1tviA2 GLY 53 HA2 -0.03 0.17 0.38 -0.51 4.01 4.02 1tviA2 GLY 53 HA3 -0.01 0.04 0.30 -0.51 4.01 3.83 1tviA2 GLN 54 H -0.00 0.08 -0.82 -0.55 8.47 7.18 1tviA2 GLN 54 HA -0.00 0.19 0.94 -0.75 4.36 4.72 1tviA2 GLN 54 HB2 0.00 -0.02 -0.07 -0.04 2.15 2.02 1tviA2 GLN 54 HB3 0.00 -0.03 -0.17 -0.04 2.02 1.78 1tviA2 GLN 54 HG2 -0.00 0.02 -0.03 -0.04 2.40 2.35 1tviA2 GLN 54 HG3 0.00 0.20 -0.10 -0.04 2.39 2.45 1tviA2 GLN 54 HE21 0.00 0.01 -0.01 -0.04 6.97 6.93 1tviA2 GLN 54 HE22 0.00 -0.04 -0.02 -0.04 7.69 7.59 1tviA2 ASP 55 H -0.00 0.19 0.06 -0.55 8.40 8.09 1tviA2 ASP 55 HA -0.01 0.20 0.73 -0.75 4.63 4.80 1tviA2 ASP 55 HB2 -0.01 0.02 0.06 -0.04 2.71 2.74 1tviA2 ASP 55 HB3 -0.00 -0.00 0.22 -0.04 2.70 2.87 1tviA2 ARG 56 H 0.00 0.37 0.07 -0.55 8.46 8.35 1tviA2 ARG 56 HA 0.00 0.04 0.44 -0.75 4.34 4.07 1tviA2 ARG 56 HB2 0.01 0.04 0.03 -0.04 1.90 1.93 1tviA2 ARG 56 HB3 0.00 0.16 -0.08 -0.04 1.80 1.84 1tviA2 ARG 56 HG2 0.01 -0.03 -0.27 -0.04 1.67 1.33 1tviA2 ARG 56 HG3 0.01 -0.01 -0.13 -0.04 1.67 1.49 1tviA2 ARG 56 HD2 0.01 0.09 -0.29 -0.04 3.22 2.99 1tviA2 ARG 56 HD3 0.01 -0.00 -0.10 -0.04 3.22 3.09 1tviA2 PRO 57 HA 0.02 0.11 0.47 -0.51 4.44 4.53 1tviA2 PRO 57 HB2 0.02 0.02 0.02 -0.04 2.28 2.30 1tviA2 PRO 57 HB3 0.02 -0.02 0.10 -0.04 2.02 2.08 1tviA2 PRO 57 HG2 0.01 0.05 0.01 -0.04 2.03 2.06 1tviA2 PRO 57 HG3 0.01 0.00 0.04 -0.04 2.03 2.04 1tviA2 PRO 57 HD2 0.01 0.14 0.17 -0.04 3.68 3.96 1tviA2 PRO 57 HD3 0.01 0.12 0.13 -0.04 3.65 3.87 1tviA2 THR 58 H 0.03 0.21 0.15 -0.55 8.28 8.12 1tviA2 THR 58 HA 0.02 0.15 0.49 -0.75 4.39 4.29 1tviA2 THR 58 HB 0.02 0.21 -0.17 -0.04 4.32 4.34 1tviA2 THR 58 HG23 0.04 0.02 -0.27 -0.04 1.22 0.96 1tviA2 ASP 59 H 0.02 0.18 0.11 -0.55 8.40 8.16 1tviA2 ASP 59 HA 0.02 0.05 0.44 -0.75 4.63 4.38 1tviA2 ASP 59 HB2 -0.01 0.01 0.13 -0.04 2.71 2.81 1tviA2 ASP 59 HB3 -0.01 -0.01 0.00 -0.04 2.70 2.64 1tviA2 VAL 60 H 0.02 0.20 0.04 -0.55 8.24 7.95 1tviA2 VAL 60 HA 0.06 0.09 0.65 -0.75 4.13 4.18 1tviA2 VAL 60 HB -0.00 0.02 -0.10 -0.04 2.12 2.00 1tviA2 VAL 60 HG13 -0.05 -0.03 -0.09 -0.04 0.97 0.75 1tviA2 VAL 60 HG23 0.08 0.06 -0.14 -0.04 0.95 0.91 1tviA2 LEU 61 H 0.14 0.70 0.27 -0.55 8.37 8.93 1tviA2 LEU 61 HA 0.09 0.10 0.85 -0.75 4.35 4.62 1tviA2 LEU 61 HB2 0.13 -0.01 0.11 -0.04 1.64 1.83 1tviA2 LEU 61 HB3 0.08 0.03 -0.01 -0.04 1.64 1.70 1tviA2 LEU 61 HG 0.04 0.01 -0.01 -0.04 1.64 1.64 1tviA2 LEU 61 HD13 0.03 -0.01 -0.11 -0.04 0.93 0.80 1tviA2 LEU 61 HD23 -0.02 0.02 -0.00 -0.04 0.89 0.85 1tviA2 THR 62 H 0.11 0.15 0.18 -0.55 8.28 8.18 1tviA2 THR 62 HA 0.23 0.08 0.75 -0.75 4.39 4.70 1tviA2 THR 62 HB 0.21 -0.00 0.01 -0.04 4.32 4.50 1tviA2 THR 62 HG23 0.07 -0.00 0.01 -0.04 1.22 1.25 1tviA2 PHE 63 H 0.31 0.09 0.13 -0.55 8.34 8.31 1tviA2 PHE 63 HA 0.02 0.17 0.59 -0.75 4.62 4.65 1tviA2 PHE 63 HB2 0.10 0.06 -0.13 -0.04 3.15 3.14 1tviA2 PHE 63 HB3 0.05 -0.07 -0.05 -0.04 3.06 2.95 1tviA2 PHE 63 HD2 0.12 -0.02 -0.02 -0.04 7.28 7.32 1tviA2 PHE 63 HE2 -0.00 0.00 0.00 -0.04 7.38 7.34 1tviA2 PHE 63 HZ -0.04 -0.01 0.00 -0.04 7.32 7.23 1tviA2 PRO 64 HA -0.13 -0.02 0.55 -0.51 4.44 4.33 1tviA2 PRO 64 HB2 -0.24 0.03 0.08 -0.04 2.28 2.12 1tviA2 PRO 64 HB3 -0.17 0.03 0.10 -0.04 2.02 1.93 1tviA2 PRO 64 HG2 -0.59 0.04 0.14 -0.04 2.03 1.58 1tviA2 PRO 64 HG3 -0.36 0.06 0.10 -0.04 2.03 1.79 1tviA2 PRO 64 HD2 -1.46 0.09 0.20 -0.04 3.68 2.47 1tviA2 PRO 64 HD3 -0.35 0.21 0.29 -0.04 3.65 3.76 1tviA2 LEU 65 H -0.04 0.08 0.21 -0.55 8.37 8.06 1tviA2 LEU 65 HA -0.02 0.10 0.33 -0.75 4.35 4.01 1tviA2 LEU 65 HB2 0.13 0.03 0.11 -0.04 1.64 1.87 1tviA2 LEU 65 HB3 0.07 0.10 -0.45 -0.04 1.64 1.32 1tviA2 LEU 65 HG 0.15 0.17 0.20 -0.04 1.64 2.11 1tviA2 LEU 65 HD13 0.35 0.02 -0.22 -0.04 0.93 1.04 1tviA2 LEU 65 HD23 0.13 -0.01 -0.17 -0.04 0.89 0.79 1tviA2 MET 66 H -0.03 0.06 0.10 -0.55 8.47 8.05 1tviA2 MET 66 HA -0.01 0.04 0.39 -0.75 4.52 4.18 1tviA2 MET 66 HB2 -0.03 0.01 0.19 -0.04 2.15 2.29 1tviA2 MET 66 HB3 -0.02 0.04 0.11 -0.04 2.03 2.11 1tviA2 MET 66 HG2 -0.06 -0.03 0.08 -0.04 2.63 2.58 1tviA2 MET 66 HG3 -0.05 0.02 0.07 -0.04 2.56 2.56 1tviA2 MET 66 HE3 -0.23 -0.01 -0.01 -0.04 2.10 1.82 1tviA2 GLU 67 H 0.07 0.46 0.49 -0.55 8.60 9.08 1tviA2 GLU 67 HA 0.07 0.10 0.57 -0.75 4.29 4.27 1tviA2 GLU 67 HB2 0.04 0.06 -0.30 -0.04 2.09 1.85 1tviA2 GLU 67 HB3 0.03 -0.07 0.06 -0.04 1.99 1.97 1tviA2 GLU 67 HG2 0.02 -0.06 0.10 -0.04 2.34 2.36 1tviA2 GLU 67 HG3 0.03 0.26 0.13 -0.04 2.34 2.71 1tviA2 GLU 68 H 0.03 0.12 0.11 -0.55 8.60 8.32 1tviA2 GLU 68 HA 0.08 0.52 0.71 -0.75 4.29 4.83 1tviA2 GLU 68 HB2 0.00 -0.06 0.17 -0.04 2.09 2.16 1tviA2 GLU 68 HB3 -0.03 -0.02 0.26 -0.04 1.99 2.17 1tviA2 GLU 68 HG2 0.02 0.16 0.12 -0.04 2.34 2.59 1tviA2 GLU 68 HG3 -0.01 -0.06 0.06 -0.04 2.34 2.29 1tviA2 ASP 69 H 0.05 0.60 -0.41 -0.55 8.40 8.09 1tviA2 ASP 69 HA -0.15 0.02 0.41 -0.75 4.63 4.15 1tviA2 ASP 69 HB2 -0.76 -0.07 0.00 -0.04 2.71 1.84 1tviA2 ASP 69 HB3 -0.43 0.21 0.32 -0.04 2.70 2.76 1tviA2 VAL 70 H 0.02 0.20 0.14 -0.55 8.24 8.05 1tviA2 VAL 70 HA 0.18 0.24 0.84 -0.75 4.13 4.64 1tviA2 VAL 70 HB 0.19 0.02 -0.03 -0.04 2.12 2.27 1tviA2 VAL 70 HG13 0.04 0.03 -0.06 -0.04 0.97 0.94 1tviA2 VAL 70 HG23 0.13 -0.01 0.08 -0.04 0.95 1.11 1tviA2 TYR 71 H 0.26 0.04 -0.14 -0.55 8.29 7.90 1tviA2 TYR 71 HA 0.02 0.11 0.48 -0.75 4.56 4.42 1tviA2 TYR 71 HB2 0.08 -0.02 0.30 -0.04 3.06 3.38 1tviA2 TYR 71 HB3 0.03 -0.06 0.21 -0.04 2.98 3.12 1tviA2 TYR 71 HD2 0.07 -0.03 -0.24 -0.04 7.15 6.90 1tviA2 TYR 71 HE2 0.03 0.01 -0.06 -0.04 6.85 6.78 1tviA2 GLY 72 H 0.13 0.75 0.16 -0.55 8.43 8.92 1tviA2 GLY 72 HA2 -0.16 0.18 0.77 -0.51 4.01 4.29 1tviA2 GLY 72 HA3 0.12 -0.04 0.25 -0.51 4.01 3.83 1tviA2 GLU 73 H -1.58 0.19 0.08 -0.55 8.60 6.74 1tviA2 GLU 73 HA -0.36 0.33 1.08 -0.75 4.29 4.59 1tviA2 GLU 73 HB2 -0.53 -0.00 -0.17 -0.04 2.09 1.34 1tviA2 GLU 73 HB3 -0.47 0.02 -0.15 -0.04 1.99 1.34 1tviA2 GLU 73 HG2 -2.26 -0.04 0.07 -0.04 2.34 0.07 1tviA2 GLU 73 HG3 -1.08 -0.01 0.05 -0.04 2.34 1.27 1tviA2 ILE 74 H -0.15 0.63 0.34 -0.55 8.25 8.52 1tviA2 ILE 74 HA 0.23 0.12 0.91 -0.75 4.18 4.68 1tviA2 ILE 74 HB 0.17 0.09 0.08 -0.04 1.89 2.19 1tviA2 ILE 74 HG12 0.00 0.05 0.05 -0.04 1.49 1.55 1tviA2 ILE 74 HG13 -0.01 -0.13 0.04 -0.04 1.21 1.07 1tviA2 ILE 74 HG23 0.15 -0.02 -0.05 -0.04 0.93 0.97 1tviA2 ILE 74 HD13 0.10 -0.03 -0.08 -0.04 0.88 0.83 1tviA2 TYR 75 H 0.45 0.53 0.25 -0.55 8.29 8.97 1tviA2 TYR 75 HA 0.03 0.09 1.05 -0.75 4.56 4.97 1tviA2 TYR 75 HB2 0.10 -0.05 0.20 -0.04 3.06 3.28 1tviA2 TYR 75 HB3 0.08 0.01 0.02 -0.04 2.98 3.05 1tviA2 TYR 75 HD2 0.13 -0.01 -0.07 -0.04 7.15 7.16 1tviA2 TYR 75 HE2 0.25 0.03 -0.06 -0.04 6.85 7.03 1tviA2 VAL 76 H 0.05 0.45 0.28 -0.55 8.24 8.46 1tviA2 VAL 76 HA 0.07 0.13 1.03 -0.75 4.13 4.60 1tviA2 VAL 76 HB -0.00 -0.01 -0.02 -0.04 2.12 2.05 1tviA2 VAL 76 HG13 -0.01 -0.00 -0.12 -0.04 0.97 0.80 1tviA2 VAL 76 HG23 0.01 0.02 -0.20 -0.04 0.95 0.74 1tviA2 CYS 77 H 0.05 0.34 0.18 -0.55 8.50 8.52 1tviA2 CYS 77 HA 0.06 0.28 1.00 -0.75 4.58 5.17 1tviA2 CYS 77 HB2 0.05 -0.36 0.15 -0.04 2.97 2.77 1tviA2 CYS 77 HB3 0.07 0.33 0.06 -0.04 2.97 3.38 1tviA2 PRO 78 HA 0.21 0.09 0.56 -0.51 4.44 4.78 1tviA2 PRO 78 HB2 0.42 0.01 0.10 -0.04 2.28 2.78 1tviA2 PRO 78 HB3 0.33 0.05 0.10 -0.04 2.02 2.47 1tviA2 PRO 78 HG2 0.13 0.02 -0.02 -0.04 2.03 2.12 1tviA2 PRO 78 HG3 0.11 0.14 0.01 -0.04 2.03 2.25 1tviA2 PRO 78 HD2 0.07 0.07 0.10 -0.04 3.68 3.88 1tviA2 PRO 78 HD3 0.06 0.21 -0.11 -0.04 3.65 3.77 1tviA2 LEU 79 H 0.05 0.10 -0.56 -0.55 8.37 7.42 1tviA2 LEU 79 HA -0.03 0.19 0.66 -0.75 4.35 4.42 1tviA2 LEU 79 HB2 0.02 0.01 0.12 -0.04 1.64 1.75 1tviA2 LEU 79 HB3 0.02 -0.01 0.12 -0.04 1.64 1.73 1tviA2 LEU 79 HG 0.01 -0.19 0.11 -0.04 1.64 1.53 1tviA2 LEU 79 HD13 -0.00 0.04 -0.12 -0.04 0.93 0.80 1tviA2 LEU 79 HD23 -0.02 0.03 0.07 -0.04 0.89 0.94 1tviA2 ILE 80 H 0.03 0.21 0.02 -0.55 8.25 7.96 1tviA2 ILE 80 HA 0.02 0.13 0.54 -0.75 4.18 4.11 1tviA2 ILE 80 HB 0.03 0.25 0.13 -0.04 1.89 2.26 1tviA2 ILE 80 HG12 0.02 0.03 0.02 -0.04 1.49 1.52 1tviA2 ILE 80 HG13 0.02 -0.07 -0.04 -0.04 1.21 1.08 1tviA2 ILE 80 HG23 0.02 -0.00 -0.17 -0.04 0.93 0.74 1tviA2 ILE 80 HD13 0.03 -0.01 0.04 -0.04 0.88 0.90 1tviA2 VAL 81 H 0.05 0.18 -0.17 -0.55 8.24 7.75 1tviA2 VAL 81 HA 0.04 0.15 0.53 -0.75 4.13 4.10 1tviA2 VAL 81 HB 0.13 -0.11 0.18 -0.04 2.12 2.28 1tviA2 VAL 81 HG13 0.08 0.00 -0.16 -0.04 0.97 0.85 1tviA2 VAL 81 HG23 0.02 0.09 0.06 -0.04 0.95 1.07 1tviA2 GLU 82 H 0.07 0.39 -0.17 -0.55 8.60 8.34 1tviA2 GLU 82 HA 0.03 -0.00 0.38 -0.75 4.29 3.94 1tviA2 GLU 82 HB2 -0.42 -0.03 0.09 -0.04 2.09 1.69 1tviA2 GLU 82 HB3 -0.60 0.11 0.26 -0.04 1.99 1.71 1tviA2 GLU 82 HG2 -0.07 -0.06 0.21 -0.04 2.34 2.38 1tviA2 GLU 82 HG3 -0.10 0.00 0.02 -0.04 2.34 2.22 1tviA2 GLU 83 H -0.02 0.37 -0.36 -0.55 8.60 8.04 1tviA2 GLU 83 HA -0.01 0.05 0.38 -0.75 4.29 3.95 1tviA2 GLU 83 HB2 0.01 0.00 0.05 -0.04 2.09 2.11 1tviA2 GLU 83 HB3 -0.01 0.01 0.13 -0.04 1.99 2.08 1tviA2 GLU 83 HG2 0.01 -0.07 0.06 -0.04 2.34 2.29 1tviA2 GLU 83 HG3 0.02 0.16 -0.11 -0.04 2.34 2.37 1tviA2 ASN 84 H 0.04 0.27 -0.64 -0.55 8.53 7.65 1tviA2 ASN 84 HA 0.07 0.08 0.53 -0.75 4.76 4.69 1tviA2 ASN 84 HB2 0.04 0.10 0.30 -0.04 2.88 3.28 1tviA2 ASN 84 HB3 0.04 -0.07 -0.04 -0.04 2.79 2.68 1tviA2 ASN 84 HD21 0.02 -0.06 -0.01 -0.04 7.03 6.94 1tviA2 ASN 84 HD22 0.02 -0.05 -0.03 -0.04 7.74 7.64 1tviA2 ALA 85 H 0.06 0.51 -0.03 -0.55 8.40 8.39 1tviA2 ALA 85 HA 0.10 0.02 0.49 -0.75 4.34 4.21 1tviA2 ALA 85 HB3 0.10 0.04 -0.07 -0.04 1.41 1.44 1tviA2 ARG 86 H 0.04 0.54 -0.13 -0.55 8.46 8.36 1tviA2 ARG 86 HA 0.04 0.08 0.49 -0.75 4.34 4.19 1tviA2 ARG 86 HB2 0.01 0.07 0.14 -0.04 1.90 2.08 1tviA2 ARG 86 HB3 0.00 -0.01 0.03 -0.04 1.80 1.78 1tviA2 ARG 86 HG2 -0.02 -0.03 0.02 -0.04 1.67 1.59 1tviA2 ARG 86 HG3 -0.05 0.04 -0.17 -0.04 1.67 1.45 1tviA2 ARG 86 HD2 -0.02 0.02 0.02 -0.04 3.22 3.20 1tviA2 ARG 86 HD3 -0.05 -0.04 -0.01 -0.04 3.22 3.07 1tviA2 GLU 87 H 0.07 0.28 -0.36 -0.55 8.60 8.05 1tviA2 GLU 87 HA 0.00 0.10 0.54 -0.75 4.29 4.17 1tviA2 GLU 87 HB2 0.01 -0.04 0.11 -0.04 2.09 2.13 1tviA2 GLU 87 HB3 0.04 0.05 0.14 -0.04 1.99 2.18 1tviA2 GLU 87 HG2 0.13 -0.03 0.26 -0.04 2.34 2.66 1tviA2 GLU 87 HG3 0.26 0.08 -0.09 -0.04 2.34 2.56 1tviA2 PHE 88 H 0.19 0.11 -0.48 -0.55 8.34 7.61 1tviA2 PHE 88 HA 0.02 0.22 0.86 -0.75 4.62 4.97 1tviA2 PHE 88 HB2 0.02 0.20 0.11 -0.04 3.15 3.44 1tviA2 PHE 88 HB3 0.03 -0.09 0.10 -0.04 3.06 3.06 1tviA2 PHE 88 HD2 0.02 0.01 -0.00 -0.04 7.28 7.27 1tviA2 PHE 88 HE2 0.02 -0.02 -0.00 -0.04 7.38 7.34 1tviA2 PHE 88 HZ 0.02 -0.02 -0.00 -0.04 7.32 7.28 1tviA2 ASN 89 H 0.09 0.13 -0.41 -0.55 8.53 7.79 1tviA2 ASN 89 HA 0.07 0.01 0.38 -0.75 4.76 4.47 1tviA2 ASN 89 HB2 0.05 -0.01 -0.18 -0.04 2.88 2.70 1tviA2 ASN 89 HB3 0.09 0.05 0.05 -0.04 2.79 2.94 1tviA2 ASN 89 HD21 0.09 0.01 0.25 -0.04 7.03 7.34 1tviA2 ASN 89 HD22 0.07 -0.06 0.06 -0.04 7.74 7.77 1tviA2 ASN 90 H 0.15 0.17 -0.40 -0.55 8.53 7.91 1tviA2 ASN 90 HA 0.10 0.14 0.47 -0.75 4.76 4.72 1tviA2 ASN 90 HB2 0.09 0.09 0.01 -0.04 2.88 3.03 1tviA2 ASN 90 HB3 0.05 -0.14 -0.07 -0.04 2.79 2.59 1tviA2 ASN 90 HD21 -0.00 -0.01 0.01 -0.04 7.03 6.98 1tviA2 ASN 90 HD22 0.06 0.14 0.05 -0.04 7.74 7.94 1tviA2 THR 91 H 0.01 0.16 0.11 -0.55 8.28 8.01 1tviA2 THR 91 HA 0.04 0.18 0.54 -0.75 4.39 4.40 1tviA2 THR 91 HB -0.53 -0.12 0.19 -0.04 4.32 3.81 1tviA2 THR 91 HG23 -0.03 0.03 -0.00 -0.04 1.22 1.18 1tviA2 PHE 92 H 0.16 0.43 0.23 -0.55 8.34 8.61 1tviA2 PHE 92 HA -0.09 0.03 0.26 -0.75 4.62 4.06 1tviA2 PHE 92 HB2 -0.01 0.10 0.14 -0.04 3.15 3.34 1tviA2 PHE 92 HB3 -0.00 0.04 0.16 -0.04 3.06 3.22 1tviA2 PHE 92 HD2 0.01 -0.01 -0.02 -0.04 7.28 7.22 1tviA2 PHE 92 HE2 0.01 -0.07 0.03 -0.04 7.38 7.31 1tviA2 PHE 92 HZ -0.01 0.06 -0.01 -0.04 7.32 7.31 1tviA2 GLU 93 H -0.11 0.20 -0.24 -0.55 8.60 7.90 1tviA2 GLU 93 HA -0.93 0.04 0.30 -0.75 4.29 2.95 1tviA2 GLU 93 HB2 -0.74 0.07 -0.10 -0.04 2.09 1.28 1tviA2 GLU 93 HB3 -0.05 0.02 -0.02 -0.04 1.99 1.90 1tviA2 GLU 93 HG2 -0.32 -0.32 -0.13 -0.04 2.34 1.53 1tviA2 GLU 93 HG3 -0.27 0.13 -0.16 -0.04 2.34 1.99 1tviA2 LYS 94 H -0.66 0.14 -0.37 -0.55 8.42 6.97 1tviA2 LYS 94 HA -0.77 0.08 0.39 -0.75 4.32 3.26 1tviA2 LYS 94 HB2 -1.80 -0.01 0.06 -0.04 1.87 0.08 1tviA2 LYS 94 HB3 -0.57 0.07 0.10 -0.04 1.79 1.36 1tviA2 LYS 94 HG2 -0.42 -0.01 -0.02 -0.04 1.46 0.97 1tviA2 LYS 94 HG3 -0.40 0.04 -0.04 -0.04 1.46 1.02 1tviA2 LYS 94 HD2 -0.25 -0.05 -0.46 -0.04 1.69 0.89 1tviA2 LYS 94 HD3 -0.11 0.02 -0.11 -0.04 1.68 1.44 1tviA2 LYS 94 HE2 -0.16 -0.02 -0.04 -0.04 2.99 2.73 1tviA2 LYS 94 HE3 -0.17 -0.01 -0.18 -0.04 2.99 2.58 1tviA2 GLU 95 H -0.32 0.65 -0.10 -0.55 8.60 8.29 1tviA2 GLU 95 HA -0.19 0.04 0.33 -0.75 4.29 3.72 1tviA2 GLU 95 HB2 -0.10 0.06 -0.00 -0.04 2.09 2.00 1tviA2 GLU 95 HB3 -0.08 -0.05 -0.11 -0.04 1.99 1.71 1tviA2 GLU 95 HG2 -0.10 0.01 -0.06 -0.04 2.34 2.14 1tviA2 GLU 95 HG3 -0.04 0.01 -0.12 -0.04 2.34 2.15 1tviA2 LEU 96 H -0.48 0.72 -0.17 -0.55 8.37 7.90 1tviA2 LEU 96 HA -0.23 -0.00 0.46 -0.75 4.35 3.81 1tviA2 LEU 96 HB2 -0.48 -0.09 0.04 -0.04 1.64 1.07 1tviA2 LEU 96 HB3 -0.82 0.12 0.07 -0.04 1.64 0.97 1tviA2 LEU 96 HG -0.37 -0.05 -0.04 -0.04 1.64 1.14 1tviA2 LEU 96 HD13 -0.51 0.01 -0.35 -0.04 0.93 0.04 1tviA2 LEU 96 HD23 -0.18 -0.02 -0.02 -0.04 0.89 0.63 1tviA2 LEU 97 H -0.45 0.41 -0.40 -0.55 8.37 7.38 1tviA2 LEU 97 HA -0.32 0.00 0.40 -0.75 4.35 3.67 1tviA2 LEU 97 HB2 -0.47 0.08 0.29 -0.04 1.64 1.51 1tviA2 LEU 97 HB3 -0.23 -0.06 0.00 -0.04 1.64 1.31 1tviA2 LEU 97 HG -0.42 -0.05 -0.01 -0.04 1.64 1.12 1tviA2 LEU 97 HD13 -0.84 -0.05 -0.24 -0.04 0.93 -0.24 1tviA2 LEU 97 HD23 -0.10 0.02 -0.17 -0.04 0.89 0.60 1tviA2 GLU 98 H -0.23 0.40 -0.45 -0.55 8.60 7.78 1tviA2 GLU 98 HA -0.11 0.07 0.42 -0.75 4.29 3.92 1tviA2 GLU 98 HB2 -0.17 0.28 0.18 -0.04 2.09 2.34 1tviA2 GLU 98 HB3 -0.15 -0.05 -0.06 -0.04 1.99 1.69 1tviA2 GLU 98 HG2 -0.15 -0.00 -0.04 -0.04 2.34 2.11 1tviA2 GLU 98 HG3 -0.17 0.10 -0.02 -0.04 2.34 2.20 1tviA2 VAL 99 H -0.14 0.35 -0.07 -0.55 8.24 7.83 1tviA2 VAL 99 HA -0.05 0.03 0.28 -0.75 4.13 3.65 1tviA2 VAL 99 HB -0.02 -0.01 -0.01 -0.04 2.12 2.03 1tviA2 VAL 99 HG13 -0.10 -0.01 -0.02 -0.04 0.97 0.80 1tviA2 VAL 99 HG23 -0.11 -0.00 -0.01 -0.04 0.95 0.79 1tviA2 VAL 100 H -0.13 0.24 -0.89 -0.55 8.24 6.91 1tviA2 VAL 100 HA -0.08 0.05 0.42 -0.75 4.13 3.77 1tviA2 VAL 100 HB -0.17 0.14 0.17 -0.04 2.12 2.22 1tviA2 VAL 100 HG13 -0.12 -0.02 -0.12 -0.04 0.97 0.68 1tviA2 VAL 100 HG23 -0.17 0.00 -0.09 -0.04 0.95 0.65 1tviA2 ILE 101 H -0.08 0.67 0.10 -0.55 8.25 8.39 1tviA2 ILE 101 HA -0.10 0.02 0.53 -0.75 4.18 3.87 1tviA2 ILE 101 HB -0.02 -0.09 0.14 -0.04 1.89 1.88 1tviA2 ILE 101 HG12 -0.04 0.20 0.27 -0.04 1.49 1.89 1tviA2 ILE 101 HG13 0.03 -0.04 -0.14 -0.04 1.21 1.02 1tviA2 ILE 101 HG23 -0.02 0.04 -0.02 -0.04 0.93 0.89 1tviA2 ILE 101 HD13 0.10 -0.03 0.05 -0.04 0.88 0.96 1tviA2 HIS 102 H 0.01 0.52 -0.50 -0.55 8.41 7.90 1tviA2 HIS 102 HA -0.29 -0.02 0.23 -0.75 4.63 3.79 1tviA2 HIS 102 HB2 -0.13 0.09 -0.09 -0.04 3.26 3.10 1tviA2 HIS 102 HB3 -0.10 0.20 -0.04 -0.04 3.20 3.22 1tviA2 HIS 102 HD2 -0.28 -0.01 -0.07 -0.04 6.97 6.56 1tviA2 HIS 102 HE1 0.29 -0.03 -0.08 -0.04 7.75 7.89 1tviA2 GLY 103 H -0.06 0.35 -0.69 -0.55 8.43 7.49 1tviA2 GLY 103 HA2 0.01 0.08 0.47 -0.51 4.01 4.06 1tviA2 GLY 103 HA3 -0.03 0.07 0.21 -0.51 4.01 3.75 1tviA2 ILE 104 H -0.12 0.14 -0.07 -0.55 8.25 7.65 1tviA2 ILE 104 HA -0.12 0.12 0.52 -0.75 4.18 3.94 1tviA2 ILE 104 HB -0.22 -0.03 0.18 -0.04 1.89 1.77 1tviA2 ILE 104 HG12 -0.14 0.04 -0.08 -0.04 1.49 1.27 1tviA2 ILE 104 HG13 -0.11 -0.04 -0.10 -0.04 1.21 0.91 1tviA2 ILE 104 HG23 -0.41 -0.00 -0.24 -0.04 0.93 0.24 1tviA2 ILE 104 HD13 -0.14 0.01 -0.03 -0.04 0.88 0.68 1tviA2 LEU 105 H -0.17 0.88 0.16 -0.55 8.37 8.70 1tviA2 LEU 105 HA -0.00 0.03 0.26 -0.75 4.35 3.89 1tviA2 LEU 105 HB2 0.29 -0.01 -0.11 -0.04 1.64 1.77 1tviA2 LEU 105 HB3 0.09 0.00 -0.04 -0.04 1.64 1.66 1tviA2 LEU 105 HG -0.20 0.05 -0.15 -0.04 1.64 1.31 1tviA2 LEU 105 HD13 0.12 -0.02 -0.43 -0.04 0.93 0.56 1tviA2 LEU 105 HD23 0.07 -0.02 -0.21 -0.04 0.89 0.69 1tviA2 HIS 106 H -0.09 0.20 -0.97 -0.55 8.41 7.00 1tviA2 HIS 106 HA 0.18 -0.06 0.33 -0.75 4.63 4.32 1tviA2 HIS 106 HB2 -0.06 0.18 0.06 -0.04 3.26 3.40 1tviA2 HIS 106 HB3 0.14 -0.07 -0.05 -0.04 3.20 3.18 1tviA2 HIS 106 HD2 -0.28 -0.07 -0.02 -0.04 6.97 6.55 1tviA2 HIS 106 HE1 0.11 -0.07 -0.06 -0.04 7.75 7.69 1tviA2 LEU 107 H -0.10 0.33 -0.12 -0.55 8.37 7.93 1tviA2 LEU 107 HA -0.48 0.22 0.54 -0.75 4.35 3.88 1tviA2 LEU 107 HB2 -0.12 -0.15 0.08 -0.04 1.64 1.41 1tviA2 LEU 107 HB3 -0.12 0.04 0.08 -0.04 1.64 1.60 1tviA2 LEU 107 HG -0.17 0.11 0.13 -0.04 1.64 1.67 1tviA2 LEU 107 HD13 -0.09 -0.04 0.07 -0.04 0.93 0.83 1tviA2 LEU 107 HD23 -0.10 0.01 0.02 -0.04 0.89 0.78 1tviA2 ALA 108 H -0.15 0.06 -1.07 -0.55 8.40 6.69 1tviA2 ALA 108 HA -0.11 0.08 0.52 -0.75 4.34 4.07 1tviA2 ALA 108 HB3 -0.03 -0.00 -0.10 -0.04 1.41 1.23 1tviA2 GLY 109 H -0.19 0.27 -0.29 -0.55 8.43 7.67 1tviA2 GLY 109 HA2 -0.13 0.17 0.79 -0.51 4.01 4.33 1tviA2 GLY 109 HA3 -0.14 -0.16 0.29 -0.51 4.01 3.49 1tviA2 TYR 110 H -0.21 0.00 0.07 -0.55 8.29 7.60 1tviA2 TYR 110 HA -0.70 -0.02 0.26 -0.75 4.56 3.35 1tviA2 TYR 110 HB2 0.05 -0.04 -0.27 -0.04 3.06 2.77 1tviA2 TYR 110 HB3 -0.24 -0.02 0.05 -0.04 2.98 2.73 1tviA2 TYR 110 HD2 0.03 -0.08 -0.37 -0.04 7.15 6.70 1tviA2 TYR 110 HE2 -0.06 0.04 -0.14 -0.04 6.85 6.65 1tviA2 ASP 111 H 0.28 -0.02 0.12 -0.55 8.40 8.23 1tviA2 ASP 111 HA -0.04 0.33 0.94 -0.75 4.63 5.10 1tviA2 ASP 111 HB2 0.24 -0.07 0.07 -0.04 2.71 2.91 1tviA2 ASP 111 HB3 0.14 -0.03 -0.01 -0.04 2.70 2.76 1tviA2 HIS 112 H 0.40 -0.02 -0.07 -0.55 8.41 8.17 1tviA2 HIS 112 HA 0.17 0.24 0.46 -0.75 4.63 4.75 1tviA2 HIS 112 HB2 0.06 -0.01 -0.00 -0.04 3.26 3.27 1tviA2 HIS 112 HB3 0.09 0.07 -0.30 -0.04 3.20 3.01 1tviA2 HIS 112 HD2 0.02 -0.01 0.06 -0.04 6.97 7.00 1tviA2 HIS 112 HE1 0.10 -0.01 0.01 -0.04 7.75 7.81 1tviA2 GLU 113 H -0.25 0.17 -0.15 -0.55 8.60 7.82 1tviA2 GLU 113 HA -0.67 -0.01 0.33 -0.75 4.29 3.19 1tviA2 GLU 113 HB2 -0.16 0.02 -0.21 -0.04 2.09 1.70 1tviA2 GLU 113 HB3 -0.17 0.24 0.12 -0.04 1.99 2.14 1tviA2 GLU 113 HG2 -0.17 -0.33 0.07 -0.04 2.34 1.86 1tviA2 GLU 113 HG3 -0.22 0.02 0.06 -0.04 2.34 2.16 1tviA2 PHE 114 H -0.16 0.09 -0.01 -0.55 8.34 7.72 1tviA2 PHE 114 HA -0.12 0.25 0.72 -0.75 4.62 4.72 1tviA2 PHE 114 HB2 0.02 -0.08 -0.11 -0.04 3.15 2.94 1tviA2 PHE 114 HB3 0.02 0.03 0.14 -0.04 3.06 3.21 1tviA2 PHE 114 HD2 0.00 0.03 -0.11 -0.04 7.28 7.17 1tviA2 PHE 114 HE2 0.04 0.00 -0.00 -0.04 7.38 7.38 1tviA2 PHE 114 HZ 0.05 0.04 -0.02 -0.04 7.32 7.34 1tviA2 GLU 115 H -0.09 0.04 -0.01 -0.55 8.60 7.99 1tviA2 GLU 115 HA -0.05 -0.04 0.38 -0.75 4.29 3.82 1tviA2 GLU 115 HB2 -0.07 -0.05 -0.31 -0.04 2.09 1.62 1tviA2 GLU 115 HB3 0.01 0.18 0.47 -0.04 1.99 2.61 1tviA2 GLU 115 HG2 -0.02 -0.05 -0.03 -0.04 2.34 2.21 1tviA2 GLU 115 HG3 -0.04 -0.05 0.02 -0.04 2.34 2.23 1tviA2 ASP 116 H -0.04 0.05 0.12 -0.55 8.40 7.98 1tviA2 ASP 116 HA 0.05 0.07 0.30 -0.75 4.63 4.30 1tviA2 ASP 116 HB2 -0.02 -0.04 0.16 -0.04 2.71 2.76 1tviA2 ASP 116 HB3 0.03 0.04 -0.07 -0.04 2.70 2.66 1tviA2 LYS 117 H 0.00 -0.02 -0.11 -0.55 8.42 7.74 1tviA2 LYS 117 HA 0.02 -0.03 0.38 -0.75 4.32 3.95 1tviA2 LYS 117 HB2 -0.00 -0.07 0.14 -0.04 1.87 1.89 1tviA2 LYS 117 HB3 0.00 0.04 0.11 -0.04 1.79 1.90 1tviA2 LYS 117 HG2 0.00 0.02 0.01 -0.04 1.46 1.46 1tviA2 LYS 117 HG3 0.01 -0.02 0.03 -0.04 1.46 1.44 1tviA2 LYS 117 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.67 1tviA2 LYS 117 HD3 -0.01 -0.01 0.04 -0.04 1.68 1.66 1tviA2 LYS 117 HE2 -0.00 0.01 0.01 -0.04 2.99 2.96 1tviA2 LYS 117 HE3 0.00 0.00 0.00 -0.04 2.99 2.96 1tviA2 ASN 118 H 0.05 0.11 0.37 -0.55 8.53 8.51 1tviA2 ASN 118 HA 0.05 -0.04 0.39 -0.75 4.76 4.41 1tviA2 ASN 118 HB2 0.01 -0.04 -0.43 -0.04 2.88 2.39 1tviA2 ASN 118 HB3 0.01 0.05 0.06 -0.04 2.79 2.87 1tviA2 ASN 118 HD21 -0.02 0.04 -0.03 -0.04 7.03 6.98 1tviA2 ASN 118 HD22 -0.04 -0.00 -0.01 -0.04 7.74 7.65 1tviA2 SER 119 H 0.04 0.07 0.03 -0.55 8.46 8.06 1tviA2 SER 119 HA 0.06 0.05 0.41 -0.75 4.49 4.26 1tviA2 SER 119 HB2 0.12 0.05 -0.35 -0.04 3.95 3.73 1tviA2 SER 119 HB3 0.14 -0.44 0.04 -0.04 3.93 3.63 1tviA2 LYS 120 H 0.05 0.26 0.19 -0.55 8.42 8.37 1tviA2 LYS 120 HA 0.05 0.11 0.58 -0.75 4.32 4.31 1tviA2 LYS 120 HB2 0.01 0.03 0.17 -0.04 1.87 2.04 1tviA2 LYS 120 HB3 0.04 0.07 0.02 -0.04 1.79 1.88 1tviA2 LYS 120 HG2 -0.01 0.06 0.04 -0.04 1.46 1.51 1tviA2 LYS 120 HG3 -0.01 -0.03 0.12 -0.04 1.46 1.49 1tviA2 LYS 120 HD2 -0.12 -0.06 -0.01 -0.04 1.69 1.46 1tviA2 LYS 120 HD3 -0.05 0.04 0.03 -0.04 1.68 1.65 1tviA2 LYS 120 HE2 -0.08 0.03 0.01 -0.04 2.99 2.91 1tviA2 LYS 120 HE3 -0.23 -0.01 0.01 -0.04 2.99 2.71 1tviA2 GLU 121 H 0.10 0.11 -0.05 -0.55 8.60 8.21 1tviA2 GLU 121 HA 0.07 0.12 0.43 -0.75 4.29 4.16 1tviA2 GLU 121 HB2 0.13 0.01 0.12 -0.04 2.09 2.30 1tviA2 GLU 121 HB3 0.14 0.05 0.01 -0.04 1.99 2.15 1tviA2 GLU 121 HG2 0.04 0.03 -0.05 -0.04 2.34 2.32 1tviA2 GLU 121 HG3 0.06 0.00 0.06 -0.04 2.34 2.42 1tviA2 MET 122 H 0.14 0.08 -0.31 -0.55 8.47 7.83 1tviA2 MET 122 HA 0.12 0.14 0.36 -0.75 4.52 4.39 1tviA2 MET 122 HB2 0.17 0.08 -0.00 -0.04 2.15 2.36 1tviA2 MET 122 HB3 0.18 0.02 -0.11 -0.04 2.03 2.09 1tviA2 MET 122 HG2 0.17 -0.12 -0.05 -0.04 2.63 2.59 1tviA2 MET 122 HG3 0.18 0.15 -0.09 -0.04 2.56 2.76 1tviA2 MET 122 HE3 0.16 0.00 -0.08 -0.04 2.10 2.14 1tviA2 PHE 123 H 0.25 0.46 -0.14 -0.55 8.34 8.35 1tviA2 PHE 123 HA 0.02 0.04 0.33 -0.75 4.62 4.25 1tviA2 PHE 123 HB2 0.02 0.16 0.19 -0.04 3.15 3.48 1tviA2 PHE 123 HB3 0.01 0.03 0.16 -0.04 3.06 3.22 1tviA2 PHE 123 HD2 0.00 0.01 -0.08 -0.04 7.28 7.16 1tviA2 PHE 123 HE2 -0.01 0.01 -0.03 -0.04 7.38 7.31 1tviA2 PHE 123 HZ -0.01 0.02 -0.03 -0.04 7.32 7.26 1tviA2 GLU 124 H 0.19 0.58 -0.16 -0.55 8.60 8.67 1tviA2 GLU 124 HA 0.07 0.03 0.39 -0.75 4.29 4.03 1tviA2 GLU 124 HB2 0.05 0.08 0.18 -0.04 2.09 2.36 1tviA2 GLU 124 HB3 0.01 -0.00 0.00 -0.04 1.99 1.96 1tviA2 GLU 124 HG2 0.09 -0.03 0.04 -0.04 2.34 2.40 1tviA2 GLU 124 HG3 0.17 -0.02 0.12 -0.04 2.34 2.57 1tviA2 LYS 125 H -0.01 0.55 -0.06 -0.55 8.42 8.35 1tviA2 LYS 125 HA -0.32 0.00 0.39 -0.75 4.32 3.64 1tviA2 LYS 125 HB2 0.01 0.29 0.19 -0.04 1.87 2.32 1tviA2 LYS 125 HB3 0.05 -0.01 -0.00 -0.04 1.79 1.79 1tviA2 LYS 125 HG2 -0.18 -0.04 0.06 -0.04 1.46 1.25 1tviA2 LYS 125 HG3 -0.05 -0.03 0.05 -0.04 1.46 1.38 1tviA2 LYS 125 HD2 0.07 -0.00 -0.08 -0.04 1.69 1.63 1tviA2 LYS 125 HD3 0.11 0.06 -0.08 -0.04 1.68 1.73 1tviA2 LYS 125 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.89 1tviA2 LYS 125 HE3 -0.01 -0.07 -0.04 -0.04 2.99 2.83 1tviA2 GLN 126 H -0.06 0.34 -0.82 -0.55 8.47 7.39 1tviA2 GLN 126 HA 0.06 -0.00 0.52 -0.75 4.36 4.18 1tviA2 GLN 126 HB2 0.00 -0.01 -0.03 -0.04 2.15 2.08 1tviA2 GLN 126 HB3 -0.15 0.10 0.20 -0.04 2.02 2.13 1tviA2 GLN 126 HG2 -0.22 -0.00 -0.22 -0.04 2.40 1.92 1tviA2 GLN 126 HG3 -0.06 -0.09 0.01 -0.04 2.39 2.21 1tviA2 GLN 126 HE21 -0.07 -0.03 -0.10 -0.04 6.97 6.73 1tviA2 GLN 126 HE22 -0.20 0.02 -0.08 -0.04 7.69 7.39 1tviA2 LYS 127 H -0.18 0.63 0.08 -0.55 8.42 8.40 1tviA2 LYS 127 HA -0.11 -0.00 0.58 -0.75 4.32 4.03 1tviA2 LYS 127 HB2 -0.15 0.13 0.19 -0.04 1.87 1.99 1tviA2 LYS 127 HB3 -0.07 -0.03 0.04 -0.04 1.79 1.69 1tviA2 LYS 127 HG2 -0.20 -0.05 0.01 -0.04 1.46 1.18 1tviA2 LYS 127 HG3 -0.58 0.02 -0.01 -0.04 1.46 0.84 1tviA2 LYS 127 HD2 -0.00 0.01 0.01 -0.04 1.69 1.66 1tviA2 LYS 127 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 1tviA2 LYS 127 HE2 0.14 -0.02 -0.03 -0.04 2.99 3.05 1tviA2 LYS 127 HE3 0.09 0.01 -0.04 -0.04 2.99 3.01 1tviA2 LYS 128 H -0.24 0.38 -0.36 -0.55 8.42 7.66 1tviA2 LYS 128 HA -0.13 0.07 0.45 -0.75 4.32 3.97 1tviA2 LYS 128 HB2 -0.23 0.00 0.02 -0.04 1.87 1.62 1tviA2 LYS 128 HB3 -0.63 0.11 0.18 -0.04 1.79 1.41 1tviA2 LYS 128 HG2 -0.61 0.02 -0.08 -0.04 1.46 0.75 1tviA2 LYS 128 HG3 -0.18 -0.05 -0.21 -0.04 1.46 0.98 1tviA2 LYS 128 HD2 -0.18 -0.01 -0.03 -0.04 1.69 1.43 1tviA2 LYS 128 HD3 -0.10 0.02 -0.04 -0.04 1.68 1.52 1tviA2 LYS 128 HE2 -0.08 -0.02 -0.02 -0.04 2.99 2.83 1tviA2 LYS 128 HE3 -0.08 -0.01 -0.03 -0.04 2.99 2.82 1tviA2 TYR 129 H -0.54 0.47 -0.02 -0.55 8.29 7.65 1tviA2 TYR 129 HA -0.01 0.07 0.43 -0.75 4.56 4.30 1tviA2 TYR 129 HB2 -0.04 0.07 0.09 -0.04 3.06 3.14 1tviA2 TYR 129 HB3 -0.03 -0.05 0.08 -0.04 2.98 2.94 1tviA2 TYR 129 HD2 -0.03 -0.06 0.05 -0.04 7.15 7.06 1tviA2 TYR 129 HE2 -0.03 -0.02 -0.02 -0.04 6.85 6.74 1tviA2 VAL 130 H 0.04 0.38 -0.42 -0.55 8.24 7.69 1tviA2 VAL 130 HA 0.05 0.01 0.35 -0.75 4.13 3.79 1tviA2 VAL 130 HB -0.01 0.14 0.26 -0.04 2.12 2.47 1tviA2 VAL 130 HG13 0.17 -0.02 -0.15 -0.04 0.97 0.93 1tviA2 VAL 130 HG23 -0.08 0.00 -0.08 -0.04 0.95 0.76 1tviA2 GLU 131 H 0.06 0.59 -0.21 -0.55 8.60 8.50 1tviA2 GLU 131 HA 0.15 -0.00 0.33 -0.75 4.29 4.00 1tviA2 GLU 131 HB2 -0.00 0.17 0.13 -0.04 2.09 2.35 1tviA2 GLU 131 HB3 -0.04 -0.04 0.03 -0.04 1.99 1.90 1tviA2 GLU 131 HG2 0.11 -0.14 0.04 -0.04 2.34 2.31 1tviA2 GLU 131 HG3 0.01 0.13 0.10 -0.04 2.34 2.53 1tviA2 GLU 132 H 0.07 0.26 -0.57 -0.55 8.60 7.81 1tviA2 GLU 132 HA 0.04 0.09 0.53 -0.75 4.29 4.20 1tviA2 GLU 132 HB2 0.09 0.08 0.22 -0.04 2.09 2.44 1tviA2 GLU 132 HB3 0.09 -0.01 0.02 -0.04 1.99 2.05 1tviA2 GLU 132 HG2 0.02 0.01 -0.01 -0.04 2.34 2.33 1tviA2 GLU 132 HG3 0.06 -0.02 -0.03 -0.04 2.34 2.31 1tviA2 VAL 133 H 0.10 1.13 0.19 -0.55 8.24 9.12 1tviA2 VAL 133 HA 0.08 0.04 0.53 -0.75 4.13 4.03 1tviA2 VAL 133 HB 0.03 0.06 0.11 -0.04 2.12 2.29 1tviA2 VAL 133 HG13 -0.04 -0.03 0.01 -0.04 0.97 0.87 1tviA2 VAL 133 HG23 0.03 -0.05 -0.07 -0.04 0.95 0.82 1tviA2 TRP 134 H 0.25 0.79 -0.17 -0.55 7.97 8.29 1tviA2 TRP 134 HA 0.05 -0.04 0.48 -0.75 4.62 4.36 1tviA2 TRP 134 HB2 -0.05 -0.04 0.02 -0.04 3.23 3.12 1tviA2 TRP 134 HB3 -0.00 0.07 -0.01 -0.04 3.23 3.24 1tviA2 TRP 134 HD1 0.21 -0.17 -0.08 -0.04 7.22 7.13 1tviA2 TRP 134 HE1 0.15 0.15 -0.34 -0.04 10.20 10.12 1tviA2 TRP 134 HE3 -0.03 0.03 -0.17 -0.04 7.59 7.38 1tviA2 TRP 134 HZ2 0.06 -0.00 -0.03 -0.04 7.44 7.43 1tviA2 TRP 134 HZ3 -0.01 0.01 -0.04 -0.04 7.13 7.05 1tviA2 TRP 134 HH2 0.03 0.00 0.00 -0.04 7.19 7.18 1tviA2 GLY 135 H 0.14 0.21 -0.90 -0.55 8.43 7.33 1tviA2 GLY 135 HA2 -0.07 0.02 0.34 -0.51 4.01 3.79 1tviA2 GLY 135 HA3 0.03 0.13 0.31 -0.51 4.01 3.97 1tviA2 GLU 136 H 0.20 0.23 -0.56 -0.55 8.60 7.92 1tviA2 GLU 136 HA 0.09 0.16 0.69 -0.75 4.29 4.48 1tviA2 GLU 136 HB2 0.17 0.05 0.11 -0.04 2.09 2.37 1tviA2 GLU 136 HB3 0.26 0.01 0.03 -0.04 1.99 2.25 1tviA2 GLU 136 HG2 0.07 0.00 -0.00 -0.04 2.34 2.37 1tviA2 GLU 136 HG3 0.06 0.01 0.05 -0.04 2.34 2.42 1tviA2 TRP 137 H 0.58 0.19 0.03 -0.55 7.97 8.23 1tviA2 TRP 137 HA 0.13 0.07 0.33 -0.75 4.62 4.39 1tviA2 TRP 137 HB2 0.29 -0.00 0.10 -0.04 3.23 3.57 1tviA2 TRP 137 HB3 0.20 -0.01 -0.05 -0.04 3.23 3.32 1tviA2 TRP 137 HD1 0.05 0.02 -0.01 -0.04 7.22 7.24 1tviA2 TRP 137 HE1 -0.00 -0.01 -0.04 -0.04 10.20 10.11 1tviA2 TRP 137 HE3 -0.03 0.05 -0.09 -0.04 7.59 7.47 1tviA2 TRP 137 HZ2 -0.02 -0.07 0.09 -0.04 7.44 7.40 1tviA2 TRP 137 HZ3 -0.01 -0.11 -0.08 -0.04 7.13 6.89 1tviA2 TRP 137 HH2 0.00 -0.11 -0.01 -0.04 7.19 7.04 1tviA2 ARG 138 H 0.30 0.46 -0.81 -0.55 8.46 7.87 1tviA2 ARG 138 HA 0.09 -0.08 0.19 -0.75 4.34 3.79 1tviA2 ARG 138 HB2 -0.12 0.17 -0.05 -0.04 1.90 1.85 1tviA2 ARG 138 HB3 -0.16 -0.03 -0.13 -0.04 1.80 1.43 1tviA2 ARG 138 HG2 -1.77 -0.10 -0.10 -0.04 1.67 -0.33 1tviA2 ARG 138 HG3 -0.66 -0.01 -0.16 -0.04 1.67 0.79 1tviA2 ARG 138 HD2 -0.32 0.02 -0.06 -0.04 3.22 2.83 1tviA2 ARG 138 HD3 -0.56 -0.06 -0.02 -0.04 3.22 2.53 1tviA2 SER 139 H 0.06 0.50 -0.22 -0.55 8.46 8.25 1tviA2 SER 139 HA -0.00 -0.03 0.34 -0.75 4.49 4.05 1tviA2 SER 139 HB2 0.01 0.22 0.14 -0.04 3.95 4.28 1tviA2 SER 139 HB3 -0.01 -0.07 0.04 -0.04 3.93 3.85 1tviA2 ASN 140 H 0.09 0.41 -0.96 -0.55 8.53 7.53 1tviA2 ASN 140 HA 0.00 0.10 0.98 -0.75 4.76 5.09 1tviA2 ASN 140 HB2 -0.14 0.08 0.10 -0.04 2.88 2.88 1tviA2 ASN 140 HB3 -0.13 -0.08 -0.00 -0.04 2.79 2.54 1tviA2 ASN 140 HD21 -0.09 -0.07 -0.22 -0.04 7.03 6.60 1tviA2 ASN 140 HD22 -0.13 -0.06 -0.12 -0.04 7.74 7.39 1tviA2 PRO 141 HA 0.31 0.05 0.48 -0.51 4.44 4.78 1tviA2 PRO 141 HB2 0.14 -0.07 0.05 -0.04 2.28 2.35 1tviA2 PRO 141 HB3 0.18 0.03 0.11 -0.04 2.02 2.30 1tviA2 PRO 141 HG2 0.06 -0.07 0.01 -0.04 2.03 2.00 1tviA2 PRO 141 HG3 0.05 0.07 0.04 -0.04 2.03 2.15 1tviA2 PRO 141 HD2 0.05 0.01 0.10 -0.04 3.68 3.80 1tviA2 PRO 141 HD3 0.06 0.30 -0.46 -0.04 3.65 3.51 1tviA2 SER 142 H 0.20 0.10 0.08 -0.55 8.46 8.30 1tviA2 SER 142 HA 0.13 0.00 0.40 -0.75 4.49 4.26 1tviA2 SER 142 HB2 0.08 0.12 -0.44 -0.04 3.95 3.67 1tviA2 SER 142 HB3 0.07 -0.02 0.06 -0.04 3.93 4.00 1tviA2 GLU 143 H 0.10 1.01 -0.03 -0.55 8.60 9.13 1tviA2 GLU 143 HA 0.19 0.04 0.65 -0.75 4.29 4.42 1tviA2 GLU 143 HB2 0.08 -0.15 0.16 -0.04 2.09 2.14 1tviA2 GLU 143 HB3 0.08 0.05 -0.15 -0.04 1.99 1.93 1tviA2 GLU 143 HG2 0.01 -0.04 -0.42 -0.04 2.34 1.85 1tviA2 GLU 143 HG3 0.02 0.25 -0.14 -0.04 2.34 2.43 1tviA2 ASP 144 H 0.07 0.06 0.13 -0.55 8.40 8.12 1tviA2 ASP 144 HA -0.66 0.17 0.44 -0.75 4.63 3.83 1tviA2 ASP 144 HB2 -0.44 0.03 0.03 -0.04 2.71 2.30 1tviA2 ASP 144 HB3 -0.31 -0.07 0.10 -0.04 2.70 2.38 1tviA2 SER 145 H -0.05 0.07 -0.20 -0.55 8.46 7.75 1tviA2 SER 145 HA -0.07 0.16 0.28 -0.75 4.49 4.10 1tviA2 SER 145 HB2 -0.12 0.00 -0.49 -0.04 3.95 3.30 1tviA2 SER 145 HB3 -0.06 -0.05 -0.16 -0.04 3.93 3.62 1tviA2 ASP 146 H -0.02 0.26 -0.00 -0.55 8.40 8.08 1tviA2 ASP 146 HA -0.01 0.18 0.64 -0.75 4.63 4.68 1tviA2 ASP 146 HB2 0.01 0.08 -0.07 -0.04 2.71 2.69 1tviA2 ASP 146 HB3 0.01 0.02 0.01 -0.04 2.70 2.70 1tviA2 PRO 147 HA -0.01 0.13 0.50 -0.51 4.44 4.55 1tviA2 PRO 147 HB2 -0.01 0.05 0.23 -0.04 2.28 2.51 1tviA2 PRO 147 HB3 -0.01 0.03 0.10 -0.04 2.02 2.09 1tviA2 PRO 147 HG2 -0.01 0.04 0.08 -0.04 2.03 2.10 1tviA2 PRO 147 HG3 -0.01 0.03 0.04 -0.04 2.03 2.05 1tviA2 PRO 147 HD2 -0.00 0.11 0.08 -0.04 3.68 3.82 1tviA2 PRO 147 HD3 -0.01 0.11 -0.00 -0.04 3.65 3.71 1tviA2 GLY 148 H -0.00 0.56 -0.10 -0.55 8.43 8.34 1tviA2 GLY 148 HA2 0.00 0.15 0.70 -0.51 4.01 4.35 1tviA2 GLY 148 HA3 0.00 -0.07 0.27 -0.51 4.01 3.70 1tviA2 LYS 149 H 0.01 0.04 0.08 -0.55 8.42 7.99 1tviA2 LYS 149 HA 0.01 0.02 0.35 -0.75 4.32 3.94 1tviA2 LYS 149 HB2 0.00 0.00 -0.16 -0.04 1.87 1.67 1tviA2 LYS 149 HB3 0.00 0.10 0.03 -0.04 1.79 1.88 1tviA2 LYS 149 HG2 0.01 -0.04 0.14 -0.04 1.46 1.53 1tviA2 LYS 149 HG3 0.01 0.06 0.06 -0.04 1.46 1.55 1tviA2 LYS 149 HD2 0.00 0.04 0.03 -0.04 1.69 1.72 1tviA2 LYS 149 HD3 0.01 -0.04 0.07 -0.04 1.68 1.68 1tviA2 LYS 149 HE2 0.00 0.03 0.02 -0.04 2.99 3.01 1tviA2 LYS 149 HE3 0.00 -0.00 0.03 -0.04 2.99 2.98 1tviA2 ARG 150 H 0.01 0.10 0.07 -0.55 8.46 8.09 1tviA2 ARG 150 HA 0.01 0.02 0.20 -0.75 4.34 3.82 1tviA2 ARG 150 HB2 0.00 -0.01 0.06 -0.04 1.90 1.91 1tviA2 ARG 150 HB3 0.00 -0.02 -0.01 -0.04 1.80 1.73 1tviA2 ARG 150 HG2 0.00 0.08 -0.44 -0.04 1.67 1.27 1tviA2 ARG 150 HG3 0.00 0.17 0.08 -0.04 1.67 1.89 1tviA2 ARG 150 HD2 0.00 -0.06 -0.01 -0.04 3.22 3.11 1tviA2 ARG 150 HD3 -0.00 0.00 -0.03 -0.04 3.22 3.15