============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TRP 6 1.040 6.551 2.732 -17.113 -99.200 -91.000 TRP6 6 1.020 7.173 3.159 -14.871 -99.200 -91.000 TYR 9 0.840 -1.630 14.094 -12.285 -99.200 -91.000 HIS 12 0.900 6.439 13.475 -10.661 -99.200 -91.000 TYR 14 0.840 2.058 9.023 -11.498 -99.200 -91.000 PHE 17 1.000 4.722 -2.858 -12.535 -99.200 -91.000 TYR 20 0.840 -2.443 -10.855 -6.351 -99.200 -91.000 TRP 23 1.040 4.715 -0.331 1.603 -99.200 -91.000 TRP6 23 1.020 6.931 0.488 1.780 -99.200 -91.000 PHE 29 1.000 8.115 -5.244 -9.945 -99.200 -91.000 HIS 38 0.900 11.720 5.773 -4.318 -99.200 -91.000 PHE 50 1.000 -2.509 9.606 -13.503 -99.200 -91.000 TYR 65 0.840 -7.317 -3.571 1.829 -99.200 -91.000 TRP 67 1.040 1.471 -3.300 -1.198 -99.200 -91.000 TRP6 67 1.020 0.817 -3.424 1.072 -99.200 -91.000 TRP 83 1.040 -1.758 -0.169 28.692 -99.200 -91.000 TRP6 83 1.020 -3.231 -1.544 27.451 -99.200 -91.000 TYR 91 0.840 1.003 -8.808 27.586 -99.200 -91.000 TRP 94 1.040 -0.331 -4.869 18.937 -99.200 -91.000 TRP6 94 1.020 -2.090 -3.590 18.015 -99.200 -91.000 PHE 111 1.000 -9.429 0.358 -6.642 -99.200 -91.000 TRP 114 1.040 -4.075 8.018 0.816 -99.200 -91.000 TRP6 114 1.020 -2.763 9.771 1.716 -99.200 -91.000 TYR 118 0.840 0.847 -8.063 8.403 -99.200 -91.000 PHE 125 1.000 3.670 -3.606 -7.142 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x2tA1 ASP 1 HA 0.00 -0.11 0.14 -0.75 4.63 3.91 1x2tA1 ASP 1 HB2 -0.01 -0.01 -0.06 -0.04 2.71 2.59 1x2tA1 ASP 1 HB3 0.01 0.02 0.01 -0.04 2.70 2.70 1x2tA1 CYS 2 H 0.02 0.01 0.01 -0.55 8.50 8.00 1x2tA1 CYS 2 HA -0.10 0.15 0.55 -0.75 4.58 4.43 1x2tA1 CYS 2 HB2 0.11 -0.01 -0.11 -0.04 2.97 2.92 1x2tA1 CYS 2 HB3 0.10 0.06 -0.09 -0.04 2.97 2.99 1x2tA1 PRO 3 HA -0.04 0.03 0.42 -0.51 4.44 4.34 1x2tA1 PRO 3 HB2 -0.29 0.07 -0.06 -0.04 2.28 1.96 1x2tA1 PRO 3 HB3 -0.10 0.01 0.09 -0.04 2.02 1.97 1x2tA1 PRO 3 HG2 -0.76 0.05 0.04 -0.04 2.03 1.32 1x2tA1 PRO 3 HG3 -0.29 0.05 0.05 -0.04 2.03 1.80 1x2tA1 PRO 3 HD2 -0.73 0.06 0.10 -0.04 3.68 3.07 1x2tA1 PRO 3 HD3 -0.35 0.16 0.19 -0.04 3.65 3.61 1x2tA1 SER 4 H 0.07 0.07 0.15 -0.55 8.46 8.21 1x2tA1 SER 4 HA 0.10 0.04 0.46 -0.75 4.49 4.34 1x2tA1 SER 4 HB2 0.05 0.00 0.15 -0.04 3.95 4.12 1x2tA1 SER 4 HB3 0.08 -0.01 0.14 -0.04 3.93 4.11 1x2tA1 GLY 5 H 0.11 0.13 0.19 -0.55 8.43 8.31 1x2tA1 GLY 5 HA2 0.00 -0.04 0.36 -0.51 4.01 3.83 1x2tA1 GLY 5 HA3 0.05 0.15 0.69 -0.51 4.01 4.38 1x2tA1 TRP 6 H 0.40 0.50 -0.21 -0.55 7.97 8.12 1x2tA1 TRP 6 HA 0.02 0.24 0.97 -0.75 4.62 5.10 1x2tA1 TRP 6 HB2 0.04 0.08 -0.06 -0.04 3.23 3.25 1x2tA1 TRP 6 HB3 0.08 -0.07 -0.06 -0.04 3.23 3.14 1x2tA1 TRP 6 HD1 0.01 0.13 -0.49 -0.04 7.22 6.83 1x2tA1 TRP 6 HE1 0.04 0.02 -0.11 -0.04 10.20 10.11 1x2tA1 TRP 6 HE3 0.06 -0.08 -0.68 -0.04 7.59 6.85 1x2tA1 TRP 6 HZ2 0.07 0.14 -0.18 -0.04 7.44 7.43 1x2tA1 TRP 6 HZ3 0.02 -0.00 -0.41 -0.04 7.13 6.70 1x2tA1 TRP 6 HH2 0.05 -0.03 -0.31 -0.04 7.19 6.86 1x2tA1 SER 7 H 0.34 0.79 0.41 -0.55 8.46 9.46 1x2tA1 SER 7 HA 0.22 0.12 0.89 -0.75 4.49 4.98 1x2tA1 SER 7 HB2 0.34 -0.02 0.08 -0.04 3.95 4.31 1x2tA1 SER 7 HB3 0.35 -0.00 0.03 -0.04 3.93 4.26 1x2tA1 SER 8 H 0.20 0.14 0.19 -0.55 8.46 8.44 1x2tA1 SER 8 HA 0.27 0.41 1.10 -0.75 4.49 5.52 1x2tA1 SER 8 HB2 0.11 0.00 -0.01 -0.04 3.95 4.02 1x2tA1 SER 8 HB3 0.09 -0.04 0.10 -0.04 3.93 4.03 1x2tA1 TYR 9 H 0.18 0.65 0.19 -0.55 8.29 8.76 1x2tA1 TYR 9 HA -0.31 0.05 0.59 -0.75 4.56 4.13 1x2tA1 TYR 9 HB2 -2.22 0.13 -0.14 -0.04 3.06 0.78 1x2tA1 TYR 9 HB3 -0.92 0.02 -0.06 -0.04 2.98 1.97 1x2tA1 TYR 9 HD2 -0.32 0.05 -0.05 -0.04 7.15 6.79 1x2tA1 TYR 9 HE2 -0.05 -0.04 -0.09 -0.04 6.85 6.64 1x2tA1 GLU 10 H -0.62 0.17 0.11 -0.55 8.60 7.72 1x2tA1 GLU 10 HA -0.37 0.04 0.34 -0.75 4.29 3.55 1x2tA1 GLU 10 HB2 -0.68 0.06 -0.29 -0.04 2.09 1.14 1x2tA1 GLU 10 HB3 -0.37 0.05 0.24 -0.04 1.99 1.87 1x2tA1 GLU 10 HG2 -1.19 -0.03 -0.01 -0.04 2.34 1.07 1x2tA1 GLU 10 HG3 -0.43 -0.04 -0.03 -0.04 2.34 1.79 1x2tA1 GLY 11 H -0.10 0.03 -0.31 -0.55 8.43 7.50 1x2tA1 GLY 11 HA2 0.01 0.00 0.27 -0.51 4.01 3.78 1x2tA1 GLY 11 HA3 0.01 0.12 0.51 -0.51 4.01 4.14 1x2tA1 HIS 12 H 0.12 0.49 -0.31 -0.55 8.41 8.18 1x2tA1 HIS 12 HA -0.03 0.22 0.85 -0.75 4.63 4.92 1x2tA1 HIS 12 HB2 0.18 0.02 0.04 -0.04 3.26 3.46 1x2tA1 HIS 12 HB3 -0.23 0.05 0.08 -0.04 3.20 3.06 1x2tA1 HIS 12 HD2 -0.01 0.03 -0.52 -0.04 6.97 6.42 1x2tA1 HIS 12 HE1 0.05 -0.05 -0.02 -0.04 7.75 7.68 1x2tA1 CYS 13 H -0.06 0.69 0.20 -0.55 8.50 8.78 1x2tA1 CYS 13 HA 0.32 0.26 1.00 -0.75 4.58 5.41 1x2tA1 CYS 13 HB2 -0.16 -0.04 0.07 -0.04 2.97 2.80 1x2tA1 CYS 13 HB3 0.17 0.03 -0.04 -0.04 2.97 3.08 1x2tA1 TYR 14 H 0.66 0.72 0.38 -0.55 8.29 9.50 1x2tA1 TYR 14 HA 0.38 0.35 1.14 -0.75 4.56 5.68 1x2tA1 TYR 14 HB2 0.36 -0.04 0.02 -0.04 3.06 3.36 1x2tA1 TYR 14 HB3 0.21 -0.01 0.01 -0.04 2.98 3.15 1x2tA1 TYR 14 HD2 0.28 0.11 -0.15 -0.04 7.15 7.35 1x2tA1 TYR 14 HE2 0.22 0.04 -0.10 -0.04 6.85 6.97 1x2tA1 LYS 15 H -0.03 0.53 0.28 -0.55 8.42 8.64 1x2tA1 LYS 15 HA -0.37 0.20 0.84 -0.75 4.32 4.24 1x2tA1 LYS 15 HB2 -2.02 0.00 -0.20 -0.04 1.87 -0.39 1x2tA1 LYS 15 HB3 -1.42 -0.10 0.01 -0.04 1.79 0.24 1x2tA1 LYS 15 HG2 -1.52 0.04 -0.23 -0.04 1.46 -0.29 1x2tA1 LYS 15 HG3 -0.84 0.22 0.12 -0.04 1.46 0.92 1x2tA1 LYS 15 HD2 -1.48 0.00 -0.21 -0.04 1.69 -0.04 1x2tA1 LYS 15 HD3 -0.94 -0.08 -0.12 -0.04 1.68 0.50 1x2tA1 LYS 15 HE2 -0.97 -0.02 -0.04 -0.04 2.99 1.91 1x2tA1 LYS 15 HE3 -0.47 0.05 0.01 -0.04 2.99 2.53 1x2tA1 PRO 16 HA -0.23 0.14 0.82 -0.51 4.44 4.66 1x2tA1 PRO 16 HB2 -0.28 0.05 -0.11 -0.04 2.28 1.90 1x2tA1 PRO 16 HB3 -0.23 -0.04 -0.03 -0.04 2.02 1.69 1x2tA1 PRO 16 HG2 -0.34 0.06 0.10 -0.04 2.03 1.80 1x2tA1 PRO 16 HG3 -0.23 0.05 0.03 -0.04 2.03 1.83 1x2tA1 PRO 16 HD2 -0.39 0.23 0.29 -0.04 3.68 3.77 1x2tA1 PRO 16 HD3 -0.20 0.07 0.09 -0.04 3.65 3.57 1x2tA1 PHE 17 H -0.36 0.67 0.38 -0.55 8.34 8.47 1x2tA1 PHE 17 HA -0.34 0.18 0.90 -0.75 4.62 4.60 1x2tA1 PHE 17 HB2 -1.50 -0.03 0.10 -0.04 3.15 1.68 1x2tA1 PHE 17 HB3 -0.70 -0.06 -0.03 -0.04 3.06 2.24 1x2tA1 PHE 17 HD2 -0.11 -0.04 -0.11 -0.04 7.28 6.98 1x2tA1 PHE 17 HE2 -0.06 -0.02 -0.08 -0.04 7.38 7.17 1x2tA1 PHE 17 HZ -0.13 0.02 -0.10 -0.04 7.32 7.08 1x2tA1 LYS 18 H -0.21 0.23 0.05 -0.55 8.42 7.94 1x2tA1 LYS 18 HA -0.34 0.12 0.75 -0.75 4.32 4.09 1x2tA1 LYS 18 HB2 -0.17 -0.00 0.21 -0.04 1.87 1.87 1x2tA1 LYS 18 HB3 -0.21 0.01 0.18 -0.04 1.79 1.72 1x2tA1 LYS 18 HG2 -0.21 -0.05 0.04 -0.04 1.46 1.20 1x2tA1 LYS 18 HG3 -0.21 0.05 0.03 -0.04 1.46 1.29 1x2tA1 LYS 18 HD2 -0.10 0.03 0.05 -0.04 1.69 1.63 1x2tA1 LYS 18 HD3 -0.13 0.03 0.13 -0.04 1.68 1.68 1x2tA1 LYS 18 HE2 -0.10 -0.05 0.07 -0.04 2.99 2.87 1x2tA1 LYS 18 HE3 -0.08 -0.03 0.04 -0.04 2.99 2.88 1x2tA1 LEU 19 H -0.43 0.38 -0.42 -0.55 8.37 7.36 1x2tA1 LEU 19 HA -0.24 0.15 0.76 -0.75 4.35 4.27 1x2tA1 LEU 19 HB2 -0.21 -0.00 -0.08 -0.04 1.64 1.31 1x2tA1 LEU 19 HB3 -0.14 0.02 -0.13 -0.04 1.64 1.36 1x2tA1 LEU 19 HG -0.11 -0.11 -0.31 -0.04 1.64 1.07 1x2tA1 LEU 19 HD13 -0.38 0.01 -0.10 -0.04 0.93 0.41 1x2tA1 LEU 19 HD23 -0.06 0.04 -0.05 -0.04 0.89 0.77 1x2tA1 TYR 20 H -0.00 0.16 0.00 -0.55 8.29 7.89 1x2tA1 TYR 20 HA 0.09 0.16 0.35 -0.75 4.56 4.41 1x2tA1 TYR 20 HB2 0.03 -0.04 0.10 -0.04 3.06 3.10 1x2tA1 TYR 20 HB3 0.04 0.02 -0.16 -0.04 2.98 2.84 1x2tA1 TYR 20 HD2 -0.01 0.04 -0.08 -0.04 7.15 7.07 1x2tA1 TYR 20 HE2 -0.03 0.02 -0.03 -0.04 6.85 6.77 1x2tA1 LYS 21 H 0.31 0.63 0.17 -0.55 8.42 8.98 1x2tA1 LYS 21 HA 0.12 0.13 0.82 -0.75 4.32 4.63 1x2tA1 LYS 21 HB2 -0.04 0.08 -0.08 -0.04 1.87 1.79 1x2tA1 LYS 21 HB3 -0.09 -0.13 -0.04 -0.04 1.79 1.49 1x2tA1 LYS 21 HG2 -0.05 0.03 -0.19 -0.04 1.46 1.22 1x2tA1 LYS 21 HG3 0.03 -0.06 -0.67 -0.04 1.46 0.72 1x2tA1 LYS 21 HD2 -0.50 0.02 -0.21 -0.04 1.69 0.96 1x2tA1 LYS 21 HD3 -0.27 -0.00 -0.36 -0.04 1.68 1.00 1x2tA1 LYS 21 HE2 -0.46 -0.03 -0.18 -0.04 2.99 2.28 1x2tA1 LYS 21 HE3 -1.15 0.02 -0.12 -0.04 2.99 1.71 1x2tA1 THR 22 H 0.06 0.04 0.16 -0.55 8.28 7.99 1x2tA1 THR 22 HA 0.33 0.65 0.67 -0.75 4.39 5.28 1x2tA1 THR 22 HB -0.02 0.07 0.23 -0.04 4.32 4.57 1x2tA1 THR 22 HG23 0.06 0.06 0.01 -0.04 1.22 1.31 1x2tA1 TRP 23 H -0.33 0.55 0.30 -0.55 7.97 7.94 1x2tA1 TRP 23 HA -1.61 0.10 0.39 -0.75 4.62 2.74 1x2tA1 TRP 23 HB2 -1.75 0.06 0.22 -0.04 3.23 1.72 1x2tA1 TRP 23 HB3 -0.68 -0.04 0.17 -0.04 3.23 2.64 1x2tA1 TRP 23 HD1 -0.90 -0.01 0.07 -0.04 7.22 6.34 1x2tA1 TRP 23 HE1 -0.18 0.36 0.05 -0.04 10.20 10.39 1x2tA1 TRP 23 HE3 -0.32 -0.04 -0.42 -0.04 7.59 6.76 1x2tA1 TRP 23 HZ2 -0.15 0.19 -0.06 -0.04 7.44 7.38 1x2tA1 TRP 23 HZ3 -0.16 -0.00 -0.05 -0.04 7.13 6.87 1x2tA1 TRP 23 HH2 -0.13 0.03 -0.02 -0.04 7.19 7.03 1x2tA1 ASP 24 H -0.01 0.14 -0.09 -0.55 8.40 7.90 1x2tA1 ASP 24 HA 0.11 0.10 0.37 -0.75 4.63 4.46 1x2tA1 ASP 24 HB2 -0.02 -0.05 0.07 -0.04 2.71 2.66 1x2tA1 ASP 24 HB3 -0.01 0.05 -0.03 -0.04 2.70 2.66 1x2tA1 ASP 25 H -0.13 0.07 -0.26 -0.55 8.40 7.53 1x2tA1 ASP 25 HA -0.12 0.08 0.45 -0.75 4.63 4.29 1x2tA1 ASP 25 HB2 -0.09 -0.06 0.11 -0.04 2.71 2.63 1x2tA1 ASP 25 HB3 -0.09 0.06 -0.00 -0.04 2.70 2.62 1x2tA1 ALA 26 H -0.44 0.56 -0.28 -0.55 8.40 7.68 1x2tA1 ALA 26 HA -0.90 0.03 0.34 -0.75 4.34 3.06 1x2tA1 ALA 26 HB3 -0.92 0.04 -0.02 -0.04 1.41 0.46 1x2tA1 GLU 27 H -0.81 0.63 -0.08 -0.55 8.60 7.80 1x2tA1 GLU 27 HA -0.51 -0.04 0.41 -0.75 4.29 3.40 1x2tA1 GLU 27 HB2 -1.54 0.00 0.10 -0.04 2.09 0.61 1x2tA1 GLU 27 HB3 -0.67 0.10 0.16 -0.04 1.99 1.54 1x2tA1 GLU 27 HG2 -0.17 0.00 -0.01 -0.04 2.34 2.12 1x2tA1 GLU 27 HG3 -0.17 0.03 -0.25 -0.04 2.34 1.91 1x2tA1 ARG 28 H -0.25 0.49 -0.15 -0.55 8.46 7.99 1x2tA1 ARG 28 HA -0.12 0.02 0.36 -0.75 4.34 3.85 1x2tA1 ARG 28 HB2 -0.09 0.01 0.11 -0.04 1.90 1.89 1x2tA1 ARG 28 HB3 -0.09 0.05 0.13 -0.04 1.80 1.85 1x2tA1 ARG 28 HG2 -0.05 0.03 -0.24 -0.04 1.67 1.37 1x2tA1 ARG 28 HG3 -0.06 -0.02 -0.00 -0.04 1.67 1.55 1x2tA1 ARG 28 HD2 -0.03 -0.01 -0.04 -0.04 3.22 3.09 1x2tA1 ARG 28 HD3 -0.04 -0.02 -0.02 -0.04 3.22 3.10 1x2tA1 PHE 29 H -0.08 0.57 -0.24 -0.55 8.34 8.04 1x2tA1 PHE 29 HA -0.15 -0.01 0.33 -0.75 4.62 4.03 1x2tA1 PHE 29 HB2 -0.23 0.04 0.08 -0.04 3.15 3.00 1x2tA1 PHE 29 HB3 -0.42 0.14 0.11 -0.04 3.06 2.85 1x2tA1 PHE 29 HD2 -0.17 0.01 -0.16 -0.04 7.28 6.92 1x2tA1 PHE 29 HE2 -1.21 -0.00 -0.11 -0.04 7.38 6.02 1x2tA1 PHE 29 HZ -0.35 0.00 -0.09 -0.04 7.32 6.85 1x2tA1 CYS 30 H -0.13 0.54 -0.30 -0.55 8.50 8.07 1x2tA1 CYS 30 HA -0.08 0.00 0.32 -0.75 4.58 4.07 1x2tA1 CYS 30 HB2 -0.13 0.11 -0.05 -0.04 2.97 2.86 1x2tA1 CYS 30 HB3 0.01 -0.05 -0.29 -0.04 2.97 2.60 1x2tA1 THR 31 H -0.16 0.46 -0.24 -0.55 8.28 7.79 1x2tA1 THR 31 HA -0.24 0.24 0.43 -0.75 4.39 4.07 1x2tA1 THR 31 HB -0.17 -0.12 0.14 -0.04 4.32 4.13 1x2tA1 THR 31 HG23 -0.18 0.11 0.09 -0.04 1.22 1.20 1x2tA1 GLU 32 H -0.20 0.37 -0.58 -0.55 8.60 7.65 1x2tA1 GLU 32 HA -0.12 0.10 0.75 -0.75 4.29 4.26 1x2tA1 GLU 32 HB2 -0.23 0.13 0.07 -0.04 2.09 2.01 1x2tA1 GLU 32 HB3 -0.16 -0.07 0.09 -0.04 1.99 1.80 1x2tA1 GLU 32 HG2 -0.09 -0.05 -0.02 -0.04 2.34 2.14 1x2tA1 GLU 32 HG3 -0.11 0.00 -0.18 -0.04 2.34 2.01 1x2tA1 GLN 33 H -0.15 0.40 -0.23 -0.55 8.47 7.95 1x2tA1 GLN 33 HA -0.07 0.10 0.67 -0.75 4.36 4.31 1x2tA1 GLN 33 HB2 0.19 0.07 0.03 -0.04 2.15 2.40 1x2tA1 GLN 33 HB3 0.39 -0.05 -0.00 -0.04 2.02 2.31 1x2tA1 GLN 33 HG2 -0.64 0.26 -0.11 -0.04 2.40 1.87 1x2tA1 GLN 33 HG3 -0.44 -0.08 -0.12 -0.04 2.39 1.71 1x2tA1 GLN 33 HE21 -0.92 -0.08 -0.13 -0.04 6.97 5.80 1x2tA1 GLN 33 HE22 -1.40 0.33 -0.11 -0.04 7.69 6.46 1x2tA1 ALA 34 H -0.02 0.36 -0.15 -0.55 8.40 8.03 1x2tA1 ALA 34 HA -0.10 0.06 0.43 -0.75 4.34 3.98 1x2tA1 ALA 34 HB3 -0.22 0.03 -0.16 -0.04 1.41 1.01 1x2tA1 LYS 35 H -0.13 0.13 0.09 -0.55 8.42 7.96 1x2tA1 LYS 35 HA -0.10 0.09 0.54 -0.75 4.32 4.09 1x2tA1 LYS 35 HB2 -0.09 0.01 0.14 -0.04 1.87 1.89 1x2tA1 LYS 35 HB3 -0.10 0.00 0.13 -0.04 1.79 1.79 1x2tA1 LYS 35 HG2 -0.07 0.01 -0.07 -0.04 1.46 1.29 1x2tA1 LYS 35 HG3 -0.07 0.01 0.08 -0.04 1.46 1.45 1x2tA1 LYS 35 HD2 -0.05 -0.01 0.01 -0.04 1.69 1.60 1x2tA1 LYS 35 HD3 -0.06 0.00 0.03 -0.04 1.68 1.61 1x2tA1 LYS 35 HE2 -0.05 -0.01 0.00 -0.04 2.99 2.89 1x2tA1 LYS 35 HE3 -0.07 0.01 0.00 -0.04 2.99 2.89 1x2tA1 GLY 36 H -0.12 0.18 0.29 -0.55 8.43 8.24 1x2tA1 GLY 36 HA2 -0.10 -0.02 0.36 -0.51 4.01 3.74 1x2tA1 GLY 36 HA3 -0.08 0.05 0.57 -0.51 4.01 4.04 1x2tA1 GLY 37 H -0.17 0.44 -0.06 -0.55 8.43 8.09 1x2tA1 GLY 37 HA2 -0.05 0.20 0.48 -0.51 4.01 4.12 1x2tA1 GLY 37 HA3 -0.06 0.15 0.23 -0.51 4.01 3.82 1x2tA1 HIS 38 H 0.06 0.51 0.33 -0.55 8.41 8.77 1x2tA1 HIS 38 HA -0.07 0.09 0.57 -0.75 4.63 4.47 1x2tA1 HIS 38 HB2 -0.00 0.02 -0.03 -0.04 3.26 3.20 1x2tA1 HIS 38 HB3 -0.03 -0.06 0.13 -0.04 3.20 3.20 1x2tA1 HIS 38 HD2 -0.03 0.08 -0.13 -0.04 6.97 6.85 1x2tA1 HIS 38 HE1 -0.02 -0.08 -0.01 -0.04 7.75 7.60 1x2tA1 LEU 39 H -0.05 0.09 0.15 -0.55 8.37 8.01 1x2tA1 LEU 39 HA 0.03 0.17 0.56 -0.75 4.35 4.35 1x2tA1 LEU 39 HB2 -0.19 -0.03 0.04 -0.04 1.64 1.42 1x2tA1 LEU 39 HB3 -0.05 -0.01 -0.22 -0.04 1.64 1.32 1x2tA1 LEU 39 HG -0.53 -0.04 -0.14 -0.04 1.64 0.88 1x2tA1 LEU 39 HD13 -1.37 0.02 -0.12 -0.04 0.93 -0.58 1x2tA1 LEU 39 HD23 -0.16 0.02 -0.17 -0.04 0.89 0.54 1x2tA1 VAL 40 H 0.15 0.58 0.27 -0.55 8.24 8.69 1x2tA1 VAL 40 HA 0.18 0.05 0.26 -0.75 4.13 3.86 1x2tA1 VAL 40 HB 0.26 0.06 -0.13 -0.04 2.12 2.27 1x2tA1 VAL 40 HG13 0.15 -0.01 0.04 -0.04 0.97 1.11 1x2tA1 VAL 40 HG23 0.37 -0.01 -0.22 -0.04 0.95 1.05 1x2tA1 SER 41 H 0.19 0.22 0.14 -0.55 8.46 8.46 1x2tA1 SER 41 HA 0.04 0.07 0.78 -0.75 4.49 4.63 1x2tA1 SER 41 HB2 0.09 -0.02 -0.07 -0.04 3.95 3.91 1x2tA1 SER 41 HB3 0.06 0.10 -0.01 -0.04 3.93 4.04 1x2tA1 ILE 42 H 0.04 0.22 -0.01 -0.55 8.25 7.95 1x2tA1 ILE 42 HA 0.24 0.10 0.76 -0.75 4.18 4.53 1x2tA1 ILE 42 HB 0.34 0.01 0.10 -0.04 1.89 2.31 1x2tA1 ILE 42 HG12 0.22 0.06 -0.26 -0.04 1.49 1.46 1x2tA1 ILE 42 HG13 0.13 -0.05 -0.39 -0.04 1.21 0.86 1x2tA1 ILE 42 HG23 0.42 -0.01 -0.14 -0.04 0.93 1.16 1x2tA1 ILE 42 HD13 0.25 0.02 -0.13 -0.04 0.88 0.98 1x2tA1 GLU 43 H 0.21 0.21 -0.00 -0.55 8.60 8.47 1x2tA1 GLU 43 HA 0.21 0.24 0.79 -0.75 4.29 4.77 1x2tA1 GLU 43 HB2 0.14 0.01 0.01 -0.04 2.09 2.21 1x2tA1 GLU 43 HB3 0.12 0.03 0.12 -0.04 1.99 2.22 1x2tA1 GLU 43 HG2 0.12 0.04 -0.18 -0.04 2.34 2.28 1x2tA1 GLU 43 HG3 0.15 -0.05 -0.34 -0.04 2.34 2.06 1x2tA1 SER 44 H 0.19 0.20 -0.06 -0.55 8.46 8.25 1x2tA1 SER 44 HA 0.10 0.22 0.49 -0.75 4.49 4.55 1x2tA1 SER 44 HB2 0.09 -0.03 0.17 -0.04 3.95 4.14 1x2tA1 SER 44 HB3 0.10 0.25 -0.15 -0.04 3.93 4.10 1x2tA1 ALA 45 H 0.06 0.25 0.16 -0.55 8.40 8.32 1x2tA1 ALA 45 HA 0.04 0.16 0.46 -0.75 4.34 4.24 1x2tA1 ALA 45 HB3 0.02 0.04 0.11 -0.04 1.41 1.54 1x2tA1 GLY 46 H 0.09 0.10 -0.09 -0.55 8.43 7.98 1x2tA1 GLY 46 HA2 0.08 0.13 0.39 -0.51 4.01 4.10 1x2tA1 GLY 46 HA3 0.17 0.09 0.26 -0.51 4.01 4.02 1x2tA1 GLU 47 H 0.15 0.04 -0.32 -0.55 8.60 7.92 1x2tA1 GLU 47 HA -0.36 0.11 0.44 -0.75 4.29 3.72 1x2tA1 GLU 47 HB2 0.28 0.00 0.06 -0.04 2.09 2.38 1x2tA1 GLU 47 HB3 0.18 -0.07 0.09 -0.04 1.99 2.15 1x2tA1 GLU 47 HG2 0.20 0.02 -0.05 -0.04 2.34 2.47 1x2tA1 GLU 47 HG3 0.15 0.03 0.04 -0.04 2.34 2.51 1x2tA1 ALA 48 H 0.10 0.39 -0.23 -0.55 8.40 8.11 1x2tA1 ALA 48 HA 0.15 0.03 0.38 -0.75 4.34 4.15 1x2tA1 ALA 48 HB3 0.11 0.05 0.12 -0.04 1.41 1.64 1x2tA1 ASP 49 H 0.02 0.50 -0.12 -0.55 8.40 8.26 1x2tA1 ASP 49 HA 0.01 0.08 0.44 -0.75 4.63 4.39 1x2tA1 ASP 49 HB2 0.02 0.05 0.14 -0.04 2.71 2.87 1x2tA1 ASP 49 HB3 0.01 -0.02 0.01 -0.04 2.70 2.66 1x2tA1 PHE 50 H -0.07 0.41 -0.19 -0.55 8.34 7.94 1x2tA1 PHE 50 HA -0.21 0.03 0.43 -0.75 4.62 4.13 1x2tA1 PHE 50 HB2 -0.83 -0.02 0.10 -0.04 3.15 2.36 1x2tA1 PHE 50 HB3 -0.85 0.07 0.18 -0.04 3.06 2.42 1x2tA1 PHE 50 HD2 -0.46 0.00 -0.06 -0.04 7.28 6.72 1x2tA1 PHE 50 HE2 -0.57 0.02 -0.13 -0.04 7.38 6.67 1x2tA1 PHE 50 HZ -0.03 -0.00 -0.28 -0.04 7.32 6.96 1x2tA1 VAL 51 H -0.10 0.63 -0.07 -0.55 8.24 8.16 1x2tA1 VAL 51 HA -0.46 -0.00 0.37 -0.75 4.13 3.28 1x2tA1 VAL 51 HB 0.03 0.10 0.09 -0.04 2.12 2.31 1x2tA1 VAL 51 HG13 0.02 -0.01 -0.15 -0.04 0.97 0.78 1x2tA1 VAL 51 HG23 0.06 0.02 -0.03 -0.04 0.95 0.96 1x2tA1 ALA 52 H -0.05 0.54 -0.20 -0.55 8.40 8.14 1x2tA1 ALA 52 HA 0.05 0.08 0.45 -0.75 4.34 4.16 1x2tA1 ALA 52 HB3 0.06 0.07 0.06 -0.04 1.41 1.56 1x2tA1 GLN 53 H -0.15 0.46 -0.24 -0.55 8.47 7.99 1x2tA1 GLN 53 HA -0.07 0.01 0.44 -0.75 4.36 3.99 1x2tA1 GLN 53 HB2 -0.08 0.04 0.13 -0.04 2.15 2.20 1x2tA1 GLN 53 HB3 -0.21 0.10 0.14 -0.04 2.02 2.02 1x2tA1 GLN 53 HG2 -0.10 -0.01 -0.13 -0.04 2.40 2.11 1x2tA1 GLN 53 HG3 -0.05 -0.04 0.03 -0.04 2.39 2.30 1x2tA1 GLN 53 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 1x2tA1 GLN 53 HE22 -0.03 0.01 -0.05 -0.04 7.69 7.57 1x2tA1 LEU 54 H -0.45 0.58 -0.08 -0.55 8.37 7.87 1x2tA1 LEU 54 HA -0.29 0.01 0.35 -0.75 4.35 3.67 1x2tA1 LEU 54 HB2 -0.89 0.02 0.05 -0.04 1.64 0.78 1x2tA1 LEU 54 HB3 -0.46 0.07 0.13 -0.04 1.64 1.34 1x2tA1 LEU 54 HG -0.23 -0.01 -0.23 -0.04 1.64 1.12 1x2tA1 LEU 54 HD13 -0.17 0.00 -0.02 -0.04 0.93 0.70 1x2tA1 LEU 54 HD23 -0.14 -0.01 -0.15 -0.04 0.89 0.55 1x2tA1 VAL 55 H -0.27 0.70 -0.19 -0.55 8.24 7.93 1x2tA1 VAL 55 HA -0.33 -0.01 0.39 -0.75 4.13 3.42 1x2tA1 VAL 55 HB -0.40 0.15 0.11 -0.04 2.12 1.95 1x2tA1 VAL 55 HG13 -1.23 -0.03 -0.18 -0.04 0.97 -0.51 1x2tA1 VAL 55 HG23 -0.20 0.01 -0.04 -0.04 0.95 0.67 1x2tA1 THR 56 H -0.17 0.65 -0.10 -0.55 8.28 8.10 1x2tA1 THR 56 HA 0.01 -0.05 0.30 -0.75 4.39 3.91 1x2tA1 THR 56 HB -0.01 0.08 0.15 -0.04 4.32 4.49 1x2tA1 THR 56 HG23 0.06 -0.04 -0.11 -0.04 1.22 1.10 1x2tA1 GLU 57 H -0.13 0.52 -0.34 -0.55 8.60 8.11 1x2tA1 GLU 57 HA -0.06 0.06 0.59 -0.75 4.29 4.12 1x2tA1 GLU 57 HB2 -0.11 0.07 0.03 -0.04 2.09 2.05 1x2tA1 GLU 57 HB3 -0.07 -0.08 0.06 -0.04 1.99 1.86 1x2tA1 GLU 57 HG2 -0.05 -0.09 -0.04 -0.04 2.34 2.13 1x2tA1 GLU 57 HG3 -0.08 0.34 0.09 -0.04 2.34 2.65 1x2tA1 ASN 58 H -0.18 0.34 -0.16 -0.55 8.53 7.98 1x2tA1 ASN 58 HA -0.13 0.20 1.11 -0.75 4.76 5.20 1x2tA1 ASN 58 HB2 -0.20 0.10 0.05 -0.04 2.88 2.79 1x2tA1 ASN 58 HB3 -0.19 -0.06 0.08 -0.04 2.79 2.58 1x2tA1 ASN 58 HD21 -0.12 -0.09 -0.04 -0.04 7.03 6.74 1x2tA1 ASN 58 HD22 -0.18 0.20 0.07 -0.04 7.74 7.79 1x2tA1 ILE 59 H -0.23 0.69 -0.02 -0.55 8.25 8.15 1x2tA1 ILE 59 HA -0.18 0.16 0.88 -0.75 4.18 4.29 1x2tA1 ILE 59 HB -0.35 0.02 0.15 -0.04 1.89 1.66 1x2tA1 ILE 59 HG12 -0.25 0.06 -0.26 -0.04 1.49 1.00 1x2tA1 ILE 59 HG13 -0.26 -0.03 -0.25 -0.04 1.21 0.63 1x2tA1 ILE 59 HG23 -0.18 -0.03 -0.08 -0.04 0.93 0.60 1x2tA1 ILE 59 HD13 -0.24 -0.01 -0.07 -0.04 0.88 0.51 1x2tA1 GLN 60 H -0.09 0.24 -0.15 -0.55 8.47 7.93 1x2tA1 GLN 60 HA -0.01 0.14 0.88 -0.75 4.36 4.62 1x2tA1 GLN 60 HB2 -0.04 0.02 -0.04 -0.04 2.15 2.05 1x2tA1 GLN 60 HB3 -0.01 -0.08 0.05 -0.04 2.02 1.94 1x2tA1 GLN 60 HG2 -0.02 0.14 -0.10 -0.04 2.40 2.38 1x2tA1 GLN 60 HG3 -0.07 -0.04 -0.42 -0.04 2.39 1.82 1x2tA1 GLN 60 HE21 -0.04 -0.10 0.03 -0.04 6.97 6.82 1x2tA1 GLN 60 HE22 -0.06 0.39 -0.09 -0.04 7.69 7.89 1x2tA1 ASN 61 H 0.01 0.14 0.15 -0.55 8.53 8.28 1x2tA1 ASN 61 HA 0.01 -0.03 0.34 -0.75 4.76 4.33 1x2tA1 ASN 61 HB2 -0.00 0.19 -0.09 -0.04 2.88 2.94 1x2tA1 ASN 61 HB3 0.00 0.00 0.18 -0.04 2.79 2.94 1x2tA1 ASN 61 HD21 -0.01 0.01 -0.06 -0.04 7.03 6.93 1x2tA1 ASN 61 HD22 -0.01 0.08 -0.15 -0.04 7.74 7.61 1x2tA1 THR 62 H 0.03 0.05 -0.39 -0.55 8.28 7.42 1x2tA1 THR 62 HA 0.12 0.26 0.77 -0.75 4.39 4.78 1x2tA1 THR 62 HB 0.17 0.02 0.00 -0.04 4.32 4.48 1x2tA1 THR 62 HG23 -0.06 0.03 -0.21 -0.04 1.22 0.94 1x2tA1 LYS 63 H 0.02 -0.04 -0.06 -0.55 8.42 7.79 1x2tA1 LYS 63 HA -0.03 -0.05 0.29 -0.75 4.32 3.78 1x2tA1 LYS 63 HB2 -0.02 0.20 -0.11 -0.04 1.87 1.89 1x2tA1 LYS 63 HB3 -0.04 -0.03 0.17 -0.04 1.79 1.84 1x2tA1 LYS 63 HG2 -0.02 -0.05 -0.02 -0.04 1.46 1.33 1x2tA1 LYS 63 HG3 -0.00 0.01 -0.33 -0.04 1.46 1.10 1x2tA1 LYS 63 HD2 -0.02 -0.01 -0.05 -0.04 1.69 1.58 1x2tA1 LYS 63 HD3 -0.02 0.05 -0.08 -0.04 1.68 1.59 1x2tA1 LYS 63 HE2 -0.04 0.01 0.02 -0.04 2.99 2.94 1x2tA1 LYS 63 HE3 -0.03 -0.03 0.00 -0.04 2.99 2.89 1x2tA1 SER 64 H 0.00 0.08 -0.20 -0.55 8.46 7.80 1x2tA1 SER 64 HA -0.18 0.12 0.77 -0.75 4.49 4.45 1x2tA1 SER 64 HB2 0.06 0.05 -0.04 -0.04 3.95 3.98 1x2tA1 SER 64 HB3 0.01 -0.09 0.19 -0.04 3.93 4.00 1x2tA1 TYR 65 H -0.04 0.09 0.13 -0.55 8.29 7.92 1x2tA1 TYR 65 HA 0.03 0.22 0.71 -0.75 4.56 4.78 1x2tA1 TYR 65 HB2 -0.30 -0.02 -0.05 -0.04 3.06 2.65 1x2tA1 TYR 65 HB3 -0.11 -0.05 -0.04 -0.04 2.98 2.74 1x2tA1 TYR 65 HD2 -0.04 0.04 -0.17 -0.04 7.15 6.94 1x2tA1 TYR 65 HE2 0.01 -0.02 -0.08 -0.04 6.85 6.72 1x2tA1 VAL 66 H 0.18 0.30 0.25 -0.55 8.24 8.41 1x2tA1 VAL 66 HA -0.06 0.39 0.79 -0.75 4.13 4.49 1x2tA1 VAL 66 HB 0.09 -0.14 0.10 -0.04 2.12 2.12 1x2tA1 VAL 66 HG13 -0.01 0.04 -0.22 -0.04 0.97 0.74 1x2tA1 VAL 66 HG23 -0.10 0.02 -0.26 -0.04 0.95 0.56 1x2tA1 TRP 67 H 0.04 0.58 0.23 -0.55 7.97 8.28 1x2tA1 TRP 67 HA 0.15 0.09 0.50 -0.75 4.62 4.61 1x2tA1 TRP 67 HB2 0.07 -0.08 0.09 -0.04 3.23 3.27 1x2tA1 TRP 67 HB3 0.00 0.08 0.02 -0.04 3.23 3.29 1x2tA1 TRP 67 HD1 0.02 0.03 -0.14 -0.04 7.22 7.09 1x2tA1 TRP 67 HE1 0.04 0.57 0.02 -0.04 10.20 10.79 1x2tA1 TRP 67 HE3 0.26 0.21 -0.01 -0.04 7.59 8.00 1x2tA1 TRP 67 HZ2 0.06 0.29 -0.09 -0.04 7.44 7.66 1x2tA1 TRP 67 HZ3 0.06 -0.06 -0.30 -0.04 7.13 6.79 1x2tA1 TRP 67 HH2 0.00 0.16 -0.04 -0.04 7.19 7.26 1x2tA1 ILE 68 H 0.42 0.48 0.40 -0.55 8.25 9.00 1x2tA1 ILE 68 HA 0.14 0.16 0.82 -0.75 4.18 4.55 1x2tA1 ILE 68 HB -0.11 -0.02 0.09 -0.04 1.89 1.81 1x2tA1 ILE 68 HG12 0.03 0.13 -0.20 -0.04 1.49 1.41 1x2tA1 ILE 68 HG13 -0.07 -0.12 -0.14 -0.04 1.21 0.83 1x2tA1 ILE 68 HG23 0.06 0.02 -0.18 -0.04 0.93 0.79 1x2tA1 ILE 68 HD13 -0.86 -0.01 -0.12 -0.04 0.88 -0.14 1x2tA1 GLY 69 H 0.06 0.81 0.11 -0.55 8.43 8.87 1x2tA1 GLY 69 HA2 0.27 0.04 0.34 -0.51 4.01 4.15 1x2tA1 GLY 69 HA3 0.10 0.11 0.19 -0.51 4.01 3.91 1x2tA1 LEU 70 H -0.04 0.05 -0.40 -0.55 8.37 7.44 1x2tA1 LEU 70 HA -0.05 0.14 0.73 -0.75 4.35 4.41 1x2tA1 LEU 70 HB2 -0.30 -0.05 0.00 -0.04 1.64 1.26 1x2tA1 LEU 70 HB3 -0.36 -0.03 0.04 -0.04 1.64 1.25 1x2tA1 LEU 70 HG -0.11 0.03 -0.28 -0.04 1.64 1.24 1x2tA1 LEU 70 HD13 -0.06 -0.00 0.00 -0.04 0.93 0.84 1x2tA1 LEU 70 HD23 -0.19 -0.01 -0.07 -0.04 0.89 0.59 1x2tA1 ARG 71 H -0.15 0.29 0.22 -0.55 8.46 8.27 1x2tA1 ARG 71 HA -0.23 0.12 0.60 -0.75 4.34 4.07 1x2tA1 ARG 71 HB2 -0.66 0.11 0.22 -0.04 1.90 1.52 1x2tA1 ARG 71 HB3 -0.78 -0.00 -0.20 -0.04 1.80 0.77 1x2tA1 ARG 71 HG2 -0.79 0.01 -0.17 -0.04 1.67 0.69 1x2tA1 ARG 71 HG3 -0.59 0.03 -0.47 -0.04 1.67 0.59 1x2tA1 ARG 71 HD2 -3.43 -0.08 -0.08 -0.04 3.22 -0.42 1x2tA1 ARG 71 HD3 -2.13 -0.04 -0.10 -0.04 3.22 0.91 1x2tA1 VAL 72 H -0.26 0.58 0.27 -0.55 8.24 8.28 1x2tA1 VAL 72 HA -0.14 -0.03 0.59 -0.75 4.13 3.79 1x2tA1 VAL 72 HB -0.19 0.10 0.17 -0.04 2.12 2.16 1x2tA1 VAL 72 HG13 -0.12 -0.02 -0.09 -0.04 0.97 0.69 1x2tA1 VAL 72 HG23 -0.12 0.01 0.05 -0.04 0.95 0.86 1x2tA1 GLN 73 H -0.13 0.07 0.21 -0.55 8.47 8.08 1x2tA1 GLN 73 HA -0.17 0.07 0.36 -0.75 4.36 3.86 1x2tA1 GLN 73 HB2 -0.08 0.04 0.17 -0.04 2.15 2.24 1x2tA1 GLN 73 HB3 -0.08 -0.13 0.21 -0.04 2.02 1.97 1x2tA1 GLN 73 HG2 -0.05 -0.01 0.01 -0.04 2.40 2.31 1x2tA1 GLN 73 HG3 -0.07 -0.02 -0.20 -0.04 2.39 2.06 1x2tA1 GLN 73 HE21 -0.04 0.01 -0.01 -0.04 6.97 6.89 1x2tA1 GLN 73 HE22 -0.06 -0.04 -0.08 -0.04 7.69 7.47 1x2tA1 GLY 74 H -0.10 -0.01 -0.00 -0.55 8.43 7.77 1x2tA1 GLY 74 HA2 -0.09 0.08 0.42 -0.51 4.01 3.91 1x2tA1 GLY 74 HA3 -0.08 -0.05 0.30 -0.51 4.01 3.67 1x2tA1 LYS 75 H -0.08 0.09 0.10 -0.55 8.42 7.97 1x2tA1 LYS 75 HA -0.14 0.31 0.78 -0.75 4.32 4.52 1x2tA1 LYS 75 HB2 -0.07 -0.04 0.10 -0.04 1.87 1.82 1x2tA1 LYS 75 HB3 -0.08 -0.03 0.18 -0.04 1.79 1.83 1x2tA1 LYS 75 HG2 -0.08 -0.04 0.02 -0.04 1.46 1.32 1x2tA1 LYS 75 HG3 -0.13 0.07 -0.02 -0.04 1.46 1.34 1x2tA1 LYS 75 HD2 -0.11 -0.01 -0.13 -0.04 1.69 1.39 1x2tA1 LYS 75 HD3 -0.07 -0.05 0.02 -0.04 1.68 1.53 1x2tA1 LYS 75 HE2 -0.16 0.09 -0.03 -0.04 2.99 2.85 1x2tA1 LYS 75 HE3 -0.09 0.02 0.01 -0.04 2.99 2.88 1x2tA1 GLU 76 H -0.10 0.01 -0.41 -0.55 8.60 7.55 1x2tA1 GLU 76 HA -0.10 0.03 0.41 -0.75 4.29 3.88 1x2tA1 GLU 76 HB2 -0.10 0.01 -0.08 -0.04 2.09 1.88 1x2tA1 GLU 76 HB3 -0.09 0.07 0.05 -0.04 1.99 1.97 1x2tA1 GLU 76 HG2 -0.05 0.06 0.02 -0.04 2.34 2.33 1x2tA1 GLU 76 HG3 -0.06 0.00 0.01 -0.04 2.34 2.26 1x2tA1 LYS 77 H -0.17 0.09 0.16 -0.55 8.42 7.94 1x2tA1 LYS 77 HA -0.47 0.14 0.45 -0.75 4.32 3.69 1x2tA1 LYS 77 HB2 -0.40 -0.02 0.03 -0.04 1.87 1.43 1x2tA1 LYS 77 HB3 -1.44 -0.02 0.06 -0.04 1.79 0.34 1x2tA1 LYS 77 HG2 -0.14 -0.01 0.11 -0.04 1.46 1.37 1x2tA1 LYS 77 HG3 -0.10 -0.06 0.01 -0.04 1.46 1.28 1x2tA1 LYS 77 HD2 -0.30 -0.03 0.01 -0.04 1.69 1.33 1x2tA1 LYS 77 HD3 -0.22 0.13 -0.06 -0.04 1.68 1.49 1x2tA1 LYS 77 HE2 -0.06 0.01 0.01 -0.04 2.99 2.91 1x2tA1 LYS 77 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.87 1x2tA1 GLN 78 H -0.17 0.19 -0.06 -0.55 8.47 7.89 1x2tA1 GLN 78 HA -0.17 0.16 0.48 -0.75 4.36 4.08 1x2tA1 GLN 78 HB2 0.01 -0.12 0.06 -0.04 2.15 2.06 1x2tA1 GLN 78 HB3 0.05 0.14 -0.01 -0.04 2.02 2.16 1x2tA1 GLN 78 HG2 0.34 0.04 -0.10 -0.04 2.40 2.64 1x2tA1 GLN 78 HG3 0.07 -0.15 -0.17 -0.04 2.39 2.10 1x2tA1 GLN 78 HE21 -0.02 0.04 -0.11 -0.04 6.97 6.85 1x2tA1 GLN 78 HE22 0.07 -0.05 -0.08 -0.04 7.69 7.59 1x2tA1 CYS 79 H -0.06 0.16 0.09 -0.55 8.50 8.15 1x2tA1 CYS 79 HA -0.05 0.22 0.86 -0.75 4.58 4.85 1x2tA1 CYS 79 HB2 -0.04 0.03 0.01 -0.04 2.97 2.92 1x2tA1 CYS 79 HB3 -0.04 0.02 0.12 -0.04 2.97 3.03 1x2tA1 SER 80 H -0.04 0.04 -0.04 -0.55 8.46 7.87 1x2tA1 SER 80 HA -0.03 0.16 0.70 -0.75 4.49 4.56 1x2tA1 SER 80 HB2 -0.05 0.11 0.05 -0.04 3.95 4.02 1x2tA1 SER 80 HB3 -0.03 0.00 0.07 -0.04 3.93 3.93 1x2tA1 SER 81 H -0.03 0.27 0.04 -0.55 8.46 8.19 1x2tA1 SER 81 HA -0.06 0.09 0.57 -0.75 4.49 4.34 1x2tA1 SER 81 HB2 -0.02 0.03 0.04 -0.04 3.95 3.96 1x2tA1 SER 81 HB3 -0.01 0.04 0.18 -0.04 3.93 4.10 1x2tA1 GLU 82 H -0.15 0.37 -0.31 -0.55 8.60 7.97 1x2tA1 GLU 82 HA 0.01 0.15 0.43 -0.75 4.29 4.12 1x2tA1 GLU 82 HB2 0.01 0.25 -0.26 -0.04 2.09 2.05 1x2tA1 GLU 82 HB3 0.00 -0.11 -0.19 -0.04 1.99 1.65 1x2tA1 GLU 82 HG2 0.08 0.20 -0.19 -0.04 2.34 2.39 1x2tA1 GLU 82 HG3 0.08 0.18 -0.22 -0.04 2.34 2.34 1x2tA1 TRP 83 H 0.27 0.65 0.10 -0.55 7.97 8.44 1x2tA1 TRP 83 HA 0.02 0.11 0.52 -0.75 4.62 4.52 1x2tA1 TRP 83 HB2 0.02 -0.06 0.04 -0.04 3.23 3.19 1x2tA1 TRP 83 HB3 0.01 -0.11 0.14 -0.04 3.23 3.23 1x2tA1 TRP 83 HD1 0.03 0.16 -0.31 -0.04 7.22 7.06 1x2tA1 TRP 83 HE1 0.06 -0.01 0.01 -0.04 10.20 10.22 1x2tA1 TRP 83 HE3 -0.00 -0.06 0.06 -0.04 7.59 7.55 1x2tA1 TRP 83 HZ2 0.05 0.06 0.02 -0.04 7.44 7.53 1x2tA1 TRP 83 HZ3 -0.04 0.01 0.01 -0.04 7.13 7.07 1x2tA1 TRP 83 HH2 -0.05 -0.00 -0.01 -0.04 7.19 7.08 1x2tA1 SER 84 H 0.31 0.15 0.16 -0.55 8.46 8.54 1x2tA1 SER 84 HA 0.10 0.18 0.43 -0.75 4.49 4.45 1x2tA1 SER 84 HB2 0.07 0.05 0.10 -0.04 3.95 4.14 1x2tA1 SER 84 HB3 0.10 0.03 0.12 -0.04 3.93 4.14 1x2tA1 ASP 85 H 0.19 -0.01 -0.28 -0.55 8.40 7.75 1x2tA1 ASP 85 HA 0.05 0.19 0.55 -0.75 4.63 4.67 1x2tA1 ASP 85 HB2 0.01 0.06 0.13 -0.04 2.71 2.86 1x2tA1 ASP 85 HB3 0.01 0.01 0.06 -0.04 2.70 2.74 1x2tA1 GLY 86 H 0.14 0.37 -0.63 -0.55 8.43 7.76 1x2tA1 GLY 86 HA2 0.08 0.07 0.24 -0.51 4.01 3.89 1x2tA1 GLY 86 HA3 0.06 0.16 0.64 -0.51 4.01 4.36 1x2tA1 SER 87 H 0.14 -0.03 -0.36 -0.55 8.46 7.66 1x2tA1 SER 87 HA 0.11 0.10 0.43 -0.75 4.49 4.38 1x2tA1 SER 87 HB2 0.13 0.04 0.09 -0.04 3.95 4.17 1x2tA1 SER 87 HB3 0.06 0.03 0.04 -0.04 3.93 4.02 1x2tA1 SER 88 H 0.14 0.08 0.14 -0.55 8.46 8.27 1x2tA1 SER 88 HA 0.10 0.25 0.46 -0.75 4.49 4.54 1x2tA1 SER 88 HB2 0.07 -0.01 0.03 -0.04 3.95 4.00 1x2tA1 SER 88 HB3 0.07 0.08 0.08 -0.04 3.93 4.12 1x2tA1 VAL 89 H 0.04 0.21 -0.02 -0.55 8.24 7.92 1x2tA1 VAL 89 HA 0.31 0.16 0.87 -0.75 4.13 4.72 1x2tA1 VAL 89 HB -0.04 0.01 0.14 -0.04 2.12 2.18 1x2tA1 VAL 89 HG13 0.03 0.02 -0.12 -0.04 0.97 0.85 1x2tA1 VAL 89 HG23 -0.52 0.01 -0.12 -0.04 0.95 0.29 1x2tA1 SER 90 H 0.25 0.23 0.04 -0.55 8.46 8.44 1x2tA1 SER 90 HA 0.10 0.21 0.80 -0.75 4.49 4.84 1x2tA1 SER 90 HB2 0.10 0.02 0.14 -0.04 3.95 4.16 1x2tA1 SER 90 HB3 0.10 -0.00 -0.11 -0.04 3.93 3.87 1x2tA1 TYR 91 H 0.26 0.17 -0.03 -0.55 8.29 8.13 1x2tA1 TYR 91 HA 0.09 0.16 0.65 -0.75 4.56 4.70 1x2tA1 TYR 91 HB2 0.07 0.10 -0.03 -0.04 3.06 3.16 1x2tA1 TYR 91 HB3 0.13 -0.06 0.03 -0.04 2.98 3.04 1x2tA1 TYR 91 HD2 0.09 -0.01 -0.06 -0.04 7.15 7.14 1x2tA1 TYR 91 HE2 0.03 -0.00 -0.09 -0.04 6.85 6.75 1x2tA1 GLU 92 H -0.40 0.33 0.15 -0.55 8.60 8.14 1x2tA1 GLU 92 HA -0.28 0.16 0.73 -0.75 4.29 4.15 1x2tA1 GLU 92 HB2 0.04 0.03 -0.03 -0.04 2.09 2.09 1x2tA1 GLU 92 HB3 0.24 -0.08 0.04 -0.04 1.99 2.15 1x2tA1 GLU 92 HG2 0.08 0.10 -0.14 -0.04 2.34 2.34 1x2tA1 GLU 92 HG3 0.05 -0.05 -0.47 -0.04 2.34 1.83 1x2tA1 ASN 93 H -0.31 0.15 -0.00 -0.55 8.53 7.81 1x2tA1 ASN 93 HA -0.08 0.18 0.60 -0.75 4.76 4.71 1x2tA1 ASN 93 HB2 -0.19 0.04 -0.21 -0.04 2.88 2.48 1x2tA1 ASN 93 HB3 -0.08 -0.02 0.07 -0.04 2.79 2.72 1x2tA1 ASN 93 HD21 0.04 0.01 0.01 -0.04 7.03 7.04 1x2tA1 ASN 93 HD22 0.05 -0.02 0.02 -0.04 7.74 7.74 1x2tA1 TRP 94 H 0.24 0.08 -0.03 -0.55 7.97 7.71 1x2tA1 TRP 94 HA -0.04 0.07 0.44 -0.75 4.62 4.34 1x2tA1 TRP 94 HB2 -0.06 -0.03 -0.04 -0.04 3.23 3.05 1x2tA1 TRP 94 HB3 -0.06 0.20 -0.18 -0.04 3.23 3.14 1x2tA1 TRP 94 HD1 -0.09 -0.06 -0.01 -0.04 7.22 7.02 1x2tA1 TRP 94 HE1 -0.11 -0.01 -0.08 -0.04 10.20 9.97 1x2tA1 TRP 94 HE3 -0.05 -0.01 -0.14 -0.04 7.59 7.36 1x2tA1 TRP 94 HZ2 -0.11 -0.04 -0.07 -0.04 7.44 7.18 1x2tA1 TRP 94 HZ3 -0.03 0.14 -0.06 -0.04 7.13 7.14 1x2tA1 TRP 94 HH2 -0.05 -0.00 0.01 -0.04 7.19 7.10 1x2tA1 ILE 95 H 0.18 0.16 0.18 -0.55 8.25 8.22 1x2tA1 ILE 95 HA 0.04 0.14 0.62 -0.75 4.18 4.23 1x2tA1 ILE 95 HB 0.07 -0.01 0.16 -0.04 1.89 2.07 1x2tA1 ILE 95 HG12 0.02 0.04 0.06 -0.04 1.49 1.57 1x2tA1 ILE 95 HG13 0.02 0.05 0.04 -0.04 1.21 1.28 1x2tA1 ILE 95 HG23 -0.02 -0.04 -0.07 -0.04 0.93 0.76 1x2tA1 ILE 95 HD13 0.01 0.01 0.02 -0.04 0.88 0.89 1x2tA1 GLU 96 H -0.04 0.21 0.10 -0.55 8.60 8.33 1x2tA1 GLU 96 HA -0.10 0.10 0.33 -0.75 4.29 3.87 1x2tA1 GLU 96 HB2 -0.20 -0.04 0.14 -0.04 2.09 1.94 1x2tA1 GLU 96 HB3 -0.23 0.03 0.01 -0.04 1.99 1.77 1x2tA1 GLU 96 HG2 -0.01 0.02 0.10 -0.04 2.34 2.41 1x2tA1 GLU 96 HG3 0.02 0.04 0.05 -0.04 2.34 2.40 1x2tA1 ALA 97 H -0.34 0.10 -0.14 -0.55 8.40 7.48 1x2tA1 ALA 97 HA -1.08 0.03 0.33 -0.75 4.34 2.87 1x2tA1 ALA 97 HB3 -0.14 0.02 0.03 -0.04 1.41 1.28 1x2tA1 GLU 98 H -0.03 0.34 -0.71 -0.55 8.60 7.65 1x2tA1 GLU 98 HA 0.08 0.14 0.64 -0.75 4.29 4.40 1x2tA1 GLU 98 HB2 0.30 0.10 0.12 -0.04 2.09 2.56 1x2tA1 GLU 98 HB3 0.34 -0.01 0.09 -0.04 1.99 2.36 1x2tA1 GLU 98 HG2 0.06 -0.09 -0.08 -0.04 2.34 2.19 1x2tA1 GLU 98 HG3 0.09 -0.02 0.03 -0.04 2.34 2.40 1x2tA1 SER 99 H -0.12 0.51 -0.12 -0.55 8.46 8.19 1x2tA1 SER 99 HA -0.56 0.10 0.72 -0.75 4.49 4.00 1x2tA1 SER 99 HB2 -0.97 -0.10 0.12 -0.04 3.95 2.96 1x2tA1 SER 99 HB3 -0.31 0.06 0.28 -0.04 3.93 3.91 1x2tA1 LYS 100 H -0.09 0.26 -0.04 -0.55 8.42 8.00 1x2tA1 LYS 100 HA 0.05 0.05 0.37 -0.75 4.32 4.04 1x2tA1 LYS 100 HB2 0.01 0.01 0.03 -0.04 1.87 1.88 1x2tA1 LYS 100 HB3 0.02 -0.06 -0.58 -0.04 1.79 1.13 1x2tA1 LYS 100 HG2 0.06 -0.09 -0.21 -0.04 1.46 1.18 1x2tA1 LYS 100 HG3 0.04 -0.03 -0.56 -0.04 1.46 0.86 1x2tA1 LYS 100 HD2 0.06 -0.01 0.01 -0.04 1.69 1.70 1x2tA1 LYS 100 HD3 0.04 0.14 -0.04 -0.04 1.68 1.78 1x2tA1 LYS 100 HE2 0.06 -0.03 0.03 -0.04 2.99 3.02 1x2tA1 LYS 100 HE3 0.08 0.00 0.08 -0.04 2.99 3.11 1x2tA1 THR 101 H -0.06 0.17 0.06 -0.55 8.28 7.90 1x2tA1 THR 101 HA -0.09 0.21 0.86 -0.75 4.39 4.61 1x2tA1 THR 101 HB -0.17 -0.08 0.22 -0.04 4.32 4.25 1x2tA1 THR 101 HG23 -0.17 0.02 -0.18 -0.04 1.22 0.84 1x2tA1 CYS 102 H -0.03 0.42 0.01 -0.55 8.50 8.36 1x2tA1 CYS 102 HA -0.25 0.19 0.93 -0.75 4.58 4.70 1x2tA1 CYS 102 HB2 0.07 0.03 -0.08 -0.04 2.97 2.95 1x2tA1 CYS 102 HB3 0.18 0.04 0.04 -0.04 2.97 3.20 1x2tA1 LEU 103 H 0.14 0.30 0.23 -0.55 8.37 8.50 1x2tA1 LEU 103 HA 0.10 0.42 0.97 -0.75 4.35 5.08 1x2tA1 LEU 103 HB2 -0.03 0.04 0.05 -0.04 1.64 1.66 1x2tA1 LEU 103 HB3 0.08 -0.08 -0.08 -0.04 1.64 1.51 1x2tA1 LEU 103 HG 0.01 -0.03 -0.56 -0.04 1.64 1.02 1x2tA1 LEU 103 HD13 0.03 -0.02 -0.16 -0.04 0.93 0.74 1x2tA1 LEU 103 HD23 0.15 0.02 -0.37 -0.04 0.89 0.65 1x2tA1 GLY 104 H 0.09 0.47 0.30 -0.55 8.43 8.74 1x2tA1 GLY 104 HA2 0.21 0.26 0.76 -0.51 4.01 4.73 1x2tA1 GLY 104 HA3 0.07 -0.05 0.16 -0.51 4.01 3.68 1x2tA1 LEU 105 H 0.21 0.64 0.32 -0.55 8.37 9.00 1x2tA1 LEU 105 HA 0.28 0.29 0.77 -0.75 4.35 4.94 1x2tA1 LEU 105 HB2 0.33 -0.01 0.05 -0.04 1.64 1.97 1x2tA1 LEU 105 HB3 0.41 -0.10 0.01 -0.04 1.64 1.93 1x2tA1 LEU 105 HG 0.21 0.05 -0.10 -0.04 1.64 1.76 1x2tA1 LEU 105 HD13 0.15 0.06 -0.10 -0.04 0.93 1.00 1x2tA1 LEU 105 HD23 0.37 0.02 -0.41 -0.04 0.89 0.84 1x2tA1 GLU 106 H 0.14 0.17 0.19 -0.55 8.60 8.55 1x2tA1 GLU 106 HA 0.05 0.29 0.87 -0.75 4.29 4.75 1x2tA1 GLU 106 HB2 0.00 0.09 -0.00 -0.04 2.09 2.13 1x2tA1 GLU 106 HB3 0.26 0.09 -0.18 -0.04 1.99 2.12 1x2tA1 GLU 106 HG2 -0.06 -0.24 -0.09 -0.04 2.34 1.91 1x2tA1 GLU 106 HG3 -0.10 -0.21 -0.19 -0.04 2.34 1.81 1x2tA1 LYS 107 H -0.43 0.30 0.12 -0.55 8.42 7.86 1x2tA1 LYS 107 HA -1.60 0.11 0.34 -0.75 4.32 2.42 1x2tA1 LYS 107 HB2 -0.28 0.09 0.13 -0.04 1.87 1.76 1x2tA1 LYS 107 HB3 -0.24 -0.03 0.10 -0.04 1.79 1.58 1x2tA1 LYS 107 HG2 -0.20 -0.00 -0.16 -0.04 1.46 1.06 1x2tA1 LYS 107 HG3 -0.15 0.07 0.05 -0.04 1.46 1.38 1x2tA1 LYS 107 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.67 1x2tA1 LYS 107 HD3 -0.08 -0.02 -0.02 -0.04 1.68 1.52 1x2tA1 LYS 107 HE2 -0.05 -0.00 -0.03 -0.04 2.99 2.87 1x2tA1 LYS 107 HE3 -0.01 0.04 0.01 -0.04 2.99 3.00 1x2tA1 GLU 108 H -0.22 0.08 -0.19 -0.55 8.60 7.73 1x2tA1 GLU 108 HA -0.12 0.12 0.38 -0.75 4.29 3.92 1x2tA1 GLU 108 HB2 -0.07 -0.04 -0.01 -0.04 2.09 1.93 1x2tA1 GLU 108 HB3 -0.05 0.06 -0.00 -0.04 1.99 1.95 1x2tA1 GLU 108 HG2 -0.05 0.04 -0.00 -0.04 2.34 2.29 1x2tA1 GLU 108 HG3 -0.07 0.05 0.03 -0.04 2.34 2.31 1x2tA1 THR 109 H -0.15 0.21 -0.41 -0.55 8.28 7.39 1x2tA1 THR 109 HA -0.05 0.28 0.90 -0.75 4.39 4.76 1x2tA1 THR 109 HB -0.01 -0.03 0.20 -0.04 4.32 4.44 1x2tA1 THR 109 HG23 -0.01 0.01 -0.10 -0.04 1.22 1.08 1x2tA1 GLY 110 H -0.18 0.53 -0.28 -0.55 8.43 7.95 1x2tA1 GLY 110 HA2 -0.11 0.11 0.31 -0.51 4.01 3.81 1x2tA1 GLY 110 HA3 -0.03 0.05 0.34 -0.51 4.01 3.86 1x2tA1 PHE 111 H -0.27 0.46 -0.25 -0.55 8.34 7.72 1x2tA1 PHE 111 HA 0.07 -0.20 0.21 -0.75 4.62 3.94 1x2tA1 PHE 111 HB2 -0.01 0.29 -0.06 -0.04 3.15 3.34 1x2tA1 PHE 111 HB3 0.02 -0.01 0.13 -0.04 3.06 3.16 1x2tA1 PHE 111 HD2 0.00 0.00 -0.32 -0.04 7.28 6.93 1x2tA1 PHE 111 HE2 -0.03 0.09 -0.10 -0.04 7.38 7.29 1x2tA1 PHE 111 HZ -0.04 0.00 -0.02 -0.04 7.32 7.22 1x2tA1 ARG 112 H 0.07 0.26 -0.32 -0.55 8.46 7.92 1x2tA1 ARG 112 HA 0.13 0.20 0.83 -0.75 4.34 4.75 1x2tA1 ARG 112 HB2 0.05 0.10 -0.10 -0.04 1.90 1.91 1x2tA1 ARG 112 HB3 0.02 0.13 0.02 -0.04 1.80 1.93 1x2tA1 ARG 112 HG2 -0.00 -0.03 -0.04 -0.04 1.67 1.56 1x2tA1 ARG 112 HG3 -0.02 -0.06 -0.04 -0.04 1.67 1.52 1x2tA1 ARG 112 HD2 0.06 0.03 -0.02 -0.04 3.22 3.24 1x2tA1 ARG 112 HD3 0.03 0.05 -0.11 -0.04 3.22 3.15 1x2tA1 LYS 113 H 0.10 0.01 0.07 -0.55 8.42 8.05 1x2tA1 LYS 113 HA -0.12 0.21 0.96 -0.75 4.32 4.62 1x2tA1 LYS 113 HB2 0.04 -0.07 0.03 -0.04 1.87 1.82 1x2tA1 LYS 113 HB3 -0.01 0.05 -0.02 -0.04 1.79 1.77 1x2tA1 LYS 113 HG2 -0.02 -0.00 -0.19 -0.04 1.46 1.20 1x2tA1 LYS 113 HG3 -0.03 0.00 -0.03 -0.04 1.46 1.36 1x2tA1 LYS 113 HD2 -0.13 -0.01 0.01 -0.04 1.69 1.52 1x2tA1 LYS 113 HD3 -0.15 0.15 -0.08 -0.04 1.68 1.57 1x2tA1 LYS 113 HE2 -0.06 0.01 -0.08 -0.04 2.99 2.83 1x2tA1 LYS 113 HE3 -0.05 -0.01 -0.03 -0.04 2.99 2.85 1x2tA1 TRP 114 H -0.06 0.15 0.08 -0.55 7.97 7.60 1x2tA1 TRP 114 HA 0.08 0.19 0.59 -0.75 4.62 4.73 1x2tA1 TRP 114 HB2 0.05 -0.01 0.10 -0.04 3.23 3.33 1x2tA1 TRP 114 HB3 0.07 0.03 -0.07 -0.04 3.23 3.22 1x2tA1 TRP 114 HD1 0.09 0.02 -0.56 -0.04 7.22 6.74 1x2tA1 TRP 114 HE1 0.08 0.02 -0.13 -0.04 10.20 10.13 1x2tA1 TRP 114 HE3 0.04 0.00 -0.04 -0.04 7.59 7.55 1x2tA1 TRP 114 HZ2 0.07 0.06 0.01 -0.04 7.44 7.54 1x2tA1 TRP 114 HZ3 0.04 -0.01 -0.03 -0.04 7.13 7.09 1x2tA1 TRP 114 HH2 0.06 0.04 0.00 -0.04 7.19 7.25 1x2tA1 VAL 115 H 0.20 0.71 0.34 -0.55 8.24 8.95 1x2tA1 VAL 115 HA 0.10 0.13 0.85 -0.75 4.13 4.45 1x2tA1 VAL 115 HB 0.01 0.03 0.03 -0.04 2.12 2.14 1x2tA1 VAL 115 HG13 -0.00 0.02 -0.16 -0.04 0.97 0.79 1x2tA1 VAL 115 HG23 0.14 0.00 -0.13 -0.04 0.95 0.93 1x2tA1 ASN 116 H 0.04 0.11 0.17 -0.55 8.53 8.31 1x2tA1 ASN 116 HA 0.03 0.28 0.62 -0.75 4.76 4.93 1x2tA1 ASN 116 HB2 0.03 -0.10 0.22 -0.04 2.88 2.99 1x2tA1 ASN 116 HB3 0.01 0.12 0.09 -0.04 2.79 2.98 1x2tA1 ASN 116 HD21 0.02 -0.10 0.02 -0.04 7.03 6.93 1x2tA1 ASN 116 HD22 -0.00 0.43 0.17 -0.04 7.74 8.29 1x2tA1 ILE 117 H 0.02 0.70 0.21 -0.55 8.25 8.64 1x2tA1 ILE 117 HA -0.03 0.17 0.75 -0.75 4.18 4.33 1x2tA1 ILE 117 HB -0.13 -0.03 -0.04 -0.04 1.89 1.65 1x2tA1 ILE 117 HG12 0.02 0.12 -0.33 -0.04 1.49 1.25 1x2tA1 ILE 117 HG13 0.31 -0.05 -0.51 -0.04 1.21 0.91 1x2tA1 ILE 117 HG23 -0.88 0.00 -0.38 -0.04 0.93 -0.37 1x2tA1 ILE 117 HD13 -0.34 0.00 -0.33 -0.04 0.88 0.18 1x2tA1 TYR 118 H 0.20 0.19 0.10 -0.55 8.29 8.23 1x2tA1 TYR 118 HA 0.02 0.16 0.60 -0.75 4.56 4.58 1x2tA1 TYR 118 HB2 0.04 0.30 0.13 -0.04 3.06 3.49 1x2tA1 TYR 118 HB3 0.09 -0.03 0.17 -0.04 2.98 3.18 1x2tA1 TYR 118 HD2 0.04 0.16 -0.00 -0.04 7.15 7.30 1x2tA1 TYR 118 HE2 0.02 0.11 -0.09 -0.04 6.85 6.85 1x2tA1 CYS 119 H -0.04 0.22 0.26 -0.55 8.50 8.39 1x2tA1 CYS 119 HA -0.05 0.10 0.39 -0.75 4.58 4.26 1x2tA1 CYS 119 HB2 -0.26 0.03 0.09 -0.04 2.97 2.79 1x2tA1 CYS 119 HB3 -0.32 -0.06 0.14 -0.04 2.97 2.68 1x2tA1 GLY 120 H -1.87 0.02 -0.47 -0.55 8.43 5.56 1x2tA1 GLY 120 HA2 -0.27 0.07 0.58 -0.51 4.01 3.88 1x2tA1 GLY 120 HA3 -0.97 -0.03 0.26 -0.51 4.01 2.77 1x2tA1 GLN 121 H 0.09 0.36 -0.28 -0.55 8.47 8.09 1x2tA1 GLN 121 HA 0.19 0.05 0.44 -0.75 4.36 4.29 1x2tA1 GLN 121 HB2 0.11 0.03 -0.11 -0.04 2.15 2.14 1x2tA1 GLN 121 HB3 0.12 0.01 0.02 -0.04 2.02 2.13 1x2tA1 GLN 121 HG2 0.28 -0.04 0.02 -0.04 2.40 2.62 1x2tA1 GLN 121 HG3 0.26 0.18 0.10 -0.04 2.39 2.89 1x2tA1 GLN 121 HE21 0.25 0.02 0.01 -0.04 6.97 7.21 1x2tA1 GLN 121 HE22 0.21 -0.01 0.04 -0.04 7.69 7.88 1x2tA1 GLN 122 H 0.14 0.19 0.05 -0.55 8.47 8.29 1x2tA1 GLN 122 HA 0.32 0.23 0.35 -0.75 4.36 4.51 1x2tA1 GLN 122 HB2 0.12 -0.01 0.06 -0.04 2.15 2.28 1x2tA1 GLN 122 HB3 0.22 -0.00 -0.39 -0.04 2.02 1.81 1x2tA1 GLN 122 HG2 0.11 0.04 -0.13 -0.04 2.40 2.37 1x2tA1 GLN 122 HG3 0.14 0.01 -0.31 -0.04 2.39 2.20 1x2tA1 GLN 122 HE21 0.10 -0.04 -0.02 -0.04 6.97 6.97 1x2tA1 GLN 122 HE22 0.09 0.01 -0.10 -0.04 7.69 7.65 1x2tA1 ASN 123 H 0.37 0.69 0.20 -0.55 8.53 9.24 1x2tA1 ASN 123 HA 0.11 0.19 0.99 -0.75 4.76 5.28 1x2tA1 ASN 123 HB2 -1.67 -0.07 -0.04 -0.04 2.88 1.06 1x2tA1 ASN 123 HB3 -0.47 0.38 0.03 -0.04 2.79 2.70 1x2tA1 ASN 123 HD21 -0.46 -0.06 -0.19 -0.04 7.03 6.28 1x2tA1 ASN 123 HD22 -2.38 0.04 -0.23 -0.04 7.74 5.13 1x2tA1 PRO 124 HA -0.18 0.38 0.72 -0.51 4.44 4.85 1x2tA1 PRO 124 HB2 -0.26 0.07 0.20 -0.04 2.28 2.25 1x2tA1 PRO 124 HB3 -0.38 -0.08 0.14 -0.04 2.02 1.66 1x2tA1 PRO 124 HG2 -0.11 0.03 0.01 -0.04 2.03 1.92 1x2tA1 PRO 124 HG3 -0.11 -0.05 -0.02 -0.04 2.03 1.80 1x2tA1 PRO 124 HD2 -0.04 0.23 0.29 -0.04 3.68 4.12 1x2tA1 PRO 124 HD3 -0.02 0.09 0.08 -0.04 3.65 3.75 1x2tA1 PHE 125 H -0.59 0.50 0.44 -0.55 8.34 8.14 1x2tA1 PHE 125 HA 0.07 0.05 0.67 -0.75 4.62 4.66 1x2tA1 PHE 125 HB2 0.13 -0.03 0.08 -0.04 3.15 3.29 1x2tA1 PHE 125 HB3 0.35 0.06 -0.15 -0.04 3.06 3.28 1x2tA1 PHE 125 HD2 0.11 0.14 -0.26 -0.04 7.28 7.22 1x2tA1 PHE 125 HE2 -0.20 0.02 -0.14 -0.04 7.38 7.02 1x2tA1 PHE 125 HZ -1.15 -0.01 -0.11 -0.04 7.32 6.01 1x2tA1 VAL 126 H 0.31 0.33 0.22 -0.55 8.24 8.55 1x2tA1 VAL 126 HA 0.08 0.26 1.01 -0.75 4.13 4.73 1x2tA1 VAL 126 HB 0.15 -0.05 0.08 -0.04 2.12 2.26 1x2tA1 VAL 126 HG13 0.17 0.01 -0.22 -0.04 0.97 0.88 1x2tA1 VAL 126 HG23 -0.04 -0.01 -0.19 -0.04 0.95 0.66 1x2tA1 CYS 127 H 0.19 0.69 0.32 -0.55 8.50 9.16 1x2tA1 CYS 127 HA 0.21 0.18 0.97 -0.75 4.58 5.18 1x2tA1 CYS 127 HB2 0.17 0.02 0.06 -0.04 2.97 3.18 1x2tA1 CYS 127 HB3 0.25 0.06 0.02 -0.04 2.97 3.26 1x2tA1 GLU 128 H 0.17 0.72 0.31 -0.55 8.60 9.26 1x2tA1 GLU 128 HA 0.11 0.37 1.00 -0.75 4.29 5.02 1x2tA1 GLU 128 HB2 0.06 -0.08 -0.17 -0.04 2.09 1.86 1x2tA1 GLU 128 HB3 0.08 -0.00 -0.07 -0.04 1.99 1.96 1x2tA1 GLU 128 HG2 -0.16 0.05 -0.16 -0.04 2.34 2.03 1x2tA1 GLU 128 HG3 -0.85 0.07 -0.01 -0.04 2.34 1.51 1x2tA1 ALA 129 H -0.05 0.62 0.21 -0.55 8.40 8.63 1x2tA1 ALA 129 HA -0.08 0.29 0.42 -0.75 4.34 4.22 1x2tA1 ALA 129 HB3 -0.17 0.05 -0.19 -0.04 1.41 1.06