============================================================================= 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. TYR 27 0.840 45.864 68.855 77.051 -99.200 -91.000 PHE 29 1.000 39.404 70.897 76.548 -99.200 -91.000 TYR 32 0.840 46.274 63.983 75.098 -99.200 -91.000 TRP 33 1.040 38.115 59.957 75.628 -99.200 -91.000 TRP6 33 1.020 37.826 57.655 76.048 -99.200 -91.000 HIS 35 0.900 38.833 59.066 82.396 -99.200 -91.000 TRP 36 1.040 35.481 66.157 85.521 -99.200 -91.000 TRP6 36 1.020 36.091 68.047 86.802 -99.200 -91.000 TRP 47 1.040 35.883 56.901 85.999 -99.200 -91.000 TRP6 47 1.020 34.148 56.165 84.558 -99.200 -91.000 TYR 60 0.840 27.806 61.115 83.151 -99.200 -91.000 PHE 64 1.000 29.868 59.194 91.897 -99.200 -91.000 TYR 80 0.840 33.254 74.930 82.642 -99.200 -91.000 TYR 94 0.840 33.700 65.952 94.108 -99.200 -91.000 TYR 95 0.840 42.238 64.862 93.289 -99.200 -91.000 TRP 100 1.040 47.313 57.694 73.868 -99.200 -91.000 TRP6 100 1.020 47.626 59.366 72.223 -99.200 -91.000 TYR 101 0.840 40.685 58.977 73.032 -99.200 -91.000 TYR 102 0.840 42.841 57.795 69.182 -99.200 -91.000 TYR 105 0.840 40.858 52.434 76.208 -99.200 -91.000 TYR 106 0.840 49.000 56.830 78.389 -99.200 -91.000 PHE 107 1.000 42.712 57.734 84.826 -99.200 -91.000 TYR 109 0.840 51.165 65.956 82.137 -99.200 -91.000 TRP 110 1.040 45.636 61.940 87.773 -99.200 -91.000 TRP6 110 1.020 43.864 61.105 89.102 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oarH1 GLU 1 HA 0.00 -0.05 0.16 -0.75 4.29 3.64 1oarH1 GLU 1 HB2 0.01 -0.03 0.06 -0.04 2.09 2.09 1oarH1 GLU 1 HB3 -0.00 0.00 0.03 -0.04 1.99 1.98 1oarH1 GLU 1 HG2 0.00 -0.03 0.05 -0.04 2.34 2.32 1oarH1 GLU 1 HG3 0.01 -0.02 0.03 -0.04 2.34 2.31 1oarH1 VAL 2 H -0.17 0.10 0.11 -0.55 8.24 7.73 1oarH1 VAL 2 HA -0.07 0.22 0.74 -0.75 4.13 4.27 1oarH1 VAL 2 HB -1.30 -0.04 0.15 -0.04 2.12 0.89 1oarH1 VAL 2 HG13 -0.68 -0.03 -0.20 -0.04 0.97 0.02 1oarH1 VAL 2 HG23 -0.30 -0.01 -0.02 -0.04 0.95 0.58 1oarH1 GLN 3 H 0.01 0.56 0.37 -0.55 8.47 8.86 1oarH1 GLN 3 HA 0.01 0.12 0.76 -0.75 4.36 4.50 1oarH1 GLN 3 HB2 0.01 -0.03 -0.01 -0.04 2.15 2.07 1oarH1 GLN 3 HB3 0.02 -0.05 -0.03 -0.04 2.02 1.92 1oarH1 GLN 3 HG2 0.02 0.09 -0.21 -0.04 2.40 2.26 1oarH1 GLN 3 HG3 -0.01 0.15 -0.79 -0.04 2.39 1.70 1oarH1 GLN 3 HE21 0.02 -0.05 -0.05 -0.04 6.97 6.85 1oarH1 GLN 3 HE22 0.03 0.03 -0.07 -0.04 7.69 7.64 1oarH1 LEU 4 H 0.07 0.24 0.02 -0.55 8.37 8.15 1oarH1 LEU 4 HA 0.04 0.37 0.84 -0.75 4.35 4.85 1oarH1 LEU 4 HB2 0.08 0.00 -0.10 -0.04 1.64 1.58 1oarH1 LEU 4 HB3 0.01 -0.04 -0.10 -0.04 1.64 1.46 1oarH1 LEU 4 HG 0.08 -0.04 -0.42 -0.04 1.64 1.22 1oarH1 LEU 4 HD13 0.02 -0.03 -0.32 -0.04 0.93 0.56 1oarH1 LEU 4 HD23 0.16 0.08 -0.12 -0.04 0.89 0.97 1oarH1 GLN 5 H 0.01 0.78 0.18 -0.55 8.47 8.90 1oarH1 GLN 5 HA 0.04 0.09 1.01 -0.75 4.36 4.74 1oarH1 GLN 5 HB2 0.01 0.07 0.14 -0.04 2.15 2.33 1oarH1 GLN 5 HB3 0.02 0.01 0.00 -0.04 2.02 2.01 1oarH1 GLN 5 HG2 0.03 -0.03 -0.07 -0.04 2.40 2.29 1oarH1 GLN 5 HG3 0.02 -0.00 -0.01 -0.04 2.39 2.36 1oarH1 GLN 5 HE21 0.04 0.02 0.08 -0.04 6.97 7.06 1oarH1 GLN 5 HE22 0.04 -0.01 0.05 -0.04 7.69 7.73 1oarH1 GLN 6 H 0.05 0.12 0.24 -0.55 8.47 8.33 1oarH1 GLN 6 HA 0.07 0.33 0.93 -0.75 4.36 4.94 1oarH1 GLN 6 HB2 0.06 0.03 0.02 -0.04 2.15 2.22 1oarH1 GLN 6 HB3 0.11 0.08 0.09 -0.04 2.02 2.26 1oarH1 GLN 6 HG2 -0.01 0.09 0.02 -0.04 2.40 2.45 1oarH1 GLN 6 HG3 0.02 -0.08 -0.00 -0.04 2.39 2.28 1oarH1 GLN 6 HE21 0.12 0.35 0.06 -0.04 6.97 7.46 1oarH1 GLN 6 HE22 0.22 0.09 -0.04 -0.04 7.69 7.93 1oarH1 SER 7 H 0.11 0.20 0.26 -0.55 8.46 8.48 1oarH1 SER 7 HA 0.05 0.04 0.43 -0.75 4.49 4.26 1oarH1 SER 7 HB2 0.06 0.10 0.15 -0.04 3.95 4.21 1oarH1 SER 7 HB3 0.07 -0.02 0.17 -0.04 3.93 4.11 1oarH1 GLY 8 H 0.04 0.03 0.17 -0.55 8.43 8.13 1oarH1 GLY 8 HA2 0.04 0.08 0.48 -0.51 4.01 4.10 1oarH1 GLY 8 HA3 0.03 0.01 0.39 -0.51 4.01 3.92 1oarH1 ALA 9 H 0.03 0.04 0.20 -0.55 8.40 8.12 1oarH1 ALA 9 HA 0.04 0.10 0.51 -0.75 4.34 4.24 1oarH1 ALA 9 HB3 0.03 -0.01 0.12 -0.04 1.41 1.51 1oarH1 GLU 10 H 0.04 0.73 0.45 -0.55 8.60 9.27 1oarH1 GLU 10 HA 0.02 0.16 0.97 -0.75 4.29 4.69 1oarH1 GLU 10 HB2 0.03 -0.04 0.05 -0.04 2.09 2.09 1oarH1 GLU 10 HB3 0.01 -0.04 -0.06 -0.04 1.99 1.87 1oarH1 GLU 10 HG2 0.03 0.28 -0.37 -0.04 2.34 2.23 1oarH1 GLU 10 HG3 0.02 -0.07 -0.13 -0.04 2.34 2.12 1oarH1 LEU 11 H 0.01 0.28 0.12 -0.55 8.37 8.24 1oarH1 LEU 11 HA 0.02 0.26 0.92 -0.75 4.35 4.79 1oarH1 LEU 11 HB2 0.02 -0.04 -0.03 -0.04 1.64 1.54 1oarH1 LEU 11 HB3 0.01 -0.01 0.15 -0.04 1.64 1.75 1oarH1 LEU 11 HG 0.01 -0.02 -0.04 -0.04 1.64 1.55 1oarH1 LEU 11 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 1oarH1 LEU 11 HD23 0.01 0.02 -0.02 -0.04 0.89 0.87 1oarH1 VAL 12 H 0.02 0.60 0.28 -0.55 8.24 8.58 1oarH1 VAL 12 HA 0.00 0.17 0.92 -0.75 4.13 4.47 1oarH1 VAL 12 HB -0.01 0.02 0.02 -0.04 2.12 2.11 1oarH1 VAL 12 HG13 -0.00 -0.00 -0.31 -0.04 0.97 0.61 1oarH1 VAL 12 HG23 0.00 0.01 -0.35 -0.04 0.95 0.57 1oarH1 LYS 13 H -0.00 0.10 0.14 -0.55 8.42 8.11 1oarH1 LYS 13 HA 0.00 0.36 0.64 -0.75 4.32 4.57 1oarH1 LYS 13 HB2 -0.00 -0.05 0.10 -0.04 1.87 1.88 1oarH1 LYS 13 HB3 -0.00 0.06 0.09 -0.04 1.79 1.90 1oarH1 LYS 13 HG2 0.00 0.06 0.10 -0.04 1.46 1.58 1oarH1 LYS 13 HG3 0.00 -0.05 0.03 -0.04 1.46 1.39 1oarH1 LYS 13 HD2 -0.00 0.01 0.05 -0.04 1.69 1.71 1oarH1 LYS 13 HD3 -0.00 -0.04 0.08 -0.04 1.68 1.67 1oarH1 LYS 13 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 1oarH1 LYS 13 HE3 -0.00 0.01 0.03 -0.04 2.99 2.98 1oarH1 PRO 14 HA 0.00 0.10 0.26 -0.51 4.44 4.29 1oarH1 PRO 14 HB2 0.00 0.02 -0.01 -0.04 2.28 2.24 1oarH1 PRO 14 HB3 0.00 0.02 0.04 -0.04 2.02 2.04 1oarH1 PRO 14 HG2 0.00 0.01 -0.03 -0.04 2.03 1.97 1oarH1 PRO 14 HG3 0.01 0.03 -0.18 -0.04 2.03 1.84 1oarH1 PRO 14 HD2 0.00 0.06 0.11 -0.04 3.68 3.80 1oarH1 PRO 14 HD3 0.01 0.26 -0.29 -0.04 3.65 3.58 1oarH1 GLY 15 H -0.00 0.80 0.20 -0.55 8.43 8.88 1oarH1 GLY 15 HA2 -0.01 -0.01 0.31 -0.51 4.01 3.79 1oarH1 GLY 15 HA3 -0.01 0.09 0.60 -0.51 4.01 4.18 1oarH1 ALA 16 H -0.01 0.40 -0.47 -0.55 8.40 7.77 1oarH1 ALA 16 HA -0.02 0.10 0.57 -0.75 4.34 4.24 1oarH1 ALA 16 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 1oarH1 SER 17 H -0.03 0.17 0.23 -0.55 8.46 8.29 1oarH1 SER 17 HA -0.05 0.31 1.05 -0.75 4.49 5.05 1oarH1 SER 17 HB2 -0.04 -0.05 0.07 -0.04 3.95 3.88 1oarH1 SER 17 HB3 -0.06 0.02 -0.04 -0.04 3.93 3.80 1oarH1 VAL 18 H -0.08 0.64 0.36 -0.55 8.24 8.61 1oarH1 VAL 18 HA -0.05 0.12 0.72 -0.75 4.13 4.16 1oarH1 VAL 18 HB -0.04 0.02 -0.28 -0.04 2.12 1.78 1oarH1 VAL 18 HG13 -0.11 0.01 -0.15 -0.04 0.97 0.68 1oarH1 VAL 18 HG23 -0.03 0.01 -0.07 -0.04 0.95 0.82 1oarH1 LYS 19 H -0.05 0.22 0.12 -0.55 8.42 8.15 1oarH1 LYS 19 HA -0.12 0.26 1.07 -0.75 4.32 4.77 1oarH1 LYS 19 HB2 -0.09 -0.03 -0.10 -0.04 1.87 1.62 1oarH1 LYS 19 HB3 -0.05 -0.02 0.08 -0.04 1.79 1.76 1oarH1 LYS 19 HG2 0.02 0.11 -0.26 -0.04 1.46 1.29 1oarH1 LYS 19 HG3 -0.11 -0.01 -0.16 -0.04 1.46 1.13 1oarH1 LYS 19 HD2 -0.15 -0.02 -0.11 -0.04 1.69 1.37 1oarH1 LYS 19 HD3 -0.41 -0.01 -0.19 -0.04 1.68 1.03 1oarH1 LYS 19 HE2 -0.23 0.01 -0.13 -0.04 2.99 2.59 1oarH1 LYS 19 HE3 -0.18 -0.01 -0.10 -0.04 2.99 2.67 1oarH1 LEU 20 H -0.17 0.76 0.29 -0.55 8.37 8.69 1oarH1 LEU 20 HA 0.04 0.14 0.85 -0.75 4.35 4.63 1oarH1 LEU 20 HB2 -0.23 -0.02 0.03 -0.04 1.64 1.38 1oarH1 LEU 20 HB3 0.12 0.01 0.04 -0.04 1.64 1.78 1oarH1 LEU 20 HG -0.21 0.05 -0.09 -0.04 1.64 1.34 1oarH1 LEU 20 HD13 -0.11 0.00 -0.09 -0.04 0.93 0.69 1oarH1 LEU 20 HD23 -0.01 0.02 -0.25 -0.04 0.89 0.61 1oarH1 SER 21 H 0.15 0.09 0.25 -0.55 8.46 8.41 1oarH1 SER 21 HA 0.07 0.34 1.11 -0.75 4.49 5.26 1oarH1 SER 21 HB2 -0.08 0.01 -0.01 -0.04 3.95 3.84 1oarH1 SER 21 HB3 0.20 0.03 -0.11 -0.04 3.93 4.01 1oarH1 CYS 22 H -0.07 0.40 0.15 -0.55 8.50 8.44 1oarH1 CYS 22 HA 0.02 0.17 0.67 -0.75 4.58 4.69 1oarH1 CYS 22 HB2 -0.16 0.00 -0.18 -0.04 2.97 2.59 1oarH1 CYS 22 HB3 0.10 0.03 0.12 -0.04 2.97 3.18 1oarH1 LYS 23 H -0.02 0.87 0.25 -0.55 8.42 8.97 1oarH1 LYS 23 HA -0.14 0.14 0.85 -0.75 4.32 4.42 1oarH1 LYS 23 HB2 -0.05 -0.06 0.11 -0.04 1.87 1.83 1oarH1 LYS 23 HB3 -0.03 -0.09 0.21 -0.04 1.79 1.83 1oarH1 LYS 23 HG2 -0.08 0.02 -0.16 -0.04 1.46 1.20 1oarH1 LYS 23 HG3 -0.12 0.19 0.07 -0.04 1.46 1.56 1oarH1 LYS 23 HD2 -0.04 -0.06 0.00 -0.04 1.69 1.55 1oarH1 LYS 23 HD3 -0.03 -0.06 -0.01 -0.04 1.68 1.54 1oarH1 LYS 23 HE2 -0.04 -0.06 0.02 -0.04 2.99 2.86 1oarH1 LYS 23 HE3 -0.04 -0.06 -0.01 -0.04 2.99 2.84 1oarH1 ALA 24 H -0.21 0.70 0.54 -0.55 8.40 8.88 1oarH1 ALA 24 HA 0.05 0.26 1.00 -0.75 4.34 4.89 1oarH1 ALA 24 HB3 0.03 -0.02 0.12 -0.04 1.41 1.50 1oarH1 SER 25 H 0.04 0.47 0.41 -0.55 8.46 8.84 1oarH1 SER 25 HA -0.13 0.05 0.60 -0.75 4.49 4.26 1oarH1 SER 25 HB2 -0.04 -0.06 0.16 -0.04 3.95 3.96 1oarH1 SER 25 HB3 -0.06 0.12 -0.15 -0.04 3.93 3.80 1oarH1 GLY 26 H -0.04 0.13 0.19 -0.55 8.43 8.17 1oarH1 GLY 26 HA2 0.02 -0.01 0.29 -0.51 4.01 3.80 1oarH1 GLY 26 HA3 0.03 0.37 0.41 -0.51 4.01 4.31 1oarH1 TYR 27 H -0.08 0.21 -0.04 -0.55 8.29 7.83 1oarH1 TYR 27 HA 0.05 0.09 0.37 -0.75 4.56 4.32 1oarH1 TYR 27 HB2 0.06 -0.05 0.07 -0.04 3.06 3.09 1oarH1 TYR 27 HB3 -0.07 0.20 -0.27 -0.04 2.98 2.80 1oarH1 TYR 27 HD2 0.05 0.09 -0.34 -0.04 7.15 6.91 1oarH1 TYR 27 HE2 0.08 0.08 -0.10 -0.04 6.85 6.87 1oarH1 THR 28 H 0.36 0.19 0.06 -0.55 8.28 8.34 1oarH1 THR 28 HA 0.06 0.12 0.72 -0.75 4.39 4.54 1oarH1 THR 28 HB 0.25 0.01 0.17 -0.04 4.32 4.71 1oarH1 THR 28 HG23 0.12 -0.03 -0.07 -0.04 1.22 1.20 1oarH1 PHE 29 H 0.02 0.29 0.18 -0.55 8.34 8.28 1oarH1 PHE 29 HA -0.23 0.09 0.29 -0.75 4.62 4.01 1oarH1 PHE 29 HB2 -0.18 0.11 0.17 -0.04 3.15 3.21 1oarH1 PHE 29 HB3 -0.03 -0.07 0.13 -0.04 3.06 3.05 1oarH1 PHE 29 HD2 -0.04 -0.01 -0.01 -0.04 7.28 7.18 1oarH1 PHE 29 HE2 0.05 -0.03 -0.18 -0.04 7.38 7.17 1oarH1 PHE 29 HZ 0.04 -0.00 -0.39 -0.04 7.32 6.93 1oarH1 THR 30 H 0.15 0.08 -0.19 -0.55 8.28 7.77 1oarH1 THR 30 HA -0.11 0.08 0.28 -0.75 4.39 3.88 1oarH1 THR 30 HB 0.04 -0.00 0.02 -0.04 4.32 4.33 1oarH1 THR 30 HG23 0.09 0.02 -0.06 -0.04 1.22 1.22 1oarH1 SER 31 H 0.24 0.49 -0.52 -0.55 8.46 8.12 1oarH1 SER 31 HA 0.00 0.12 0.65 -0.75 4.49 4.51 1oarH1 SER 31 HB2 0.30 0.13 0.08 -0.04 3.95 4.42 1oarH1 SER 31 HB3 -0.14 -0.04 0.12 -0.04 3.93 3.84 1oarH1 TYR 32 H 0.32 0.42 -0.12 -0.55 8.29 8.35 1oarH1 TYR 32 HA 0.05 0.14 1.07 -0.75 4.56 5.06 1oarH1 TYR 32 HB2 0.20 0.00 -0.01 -0.04 3.06 3.21 1oarH1 TYR 32 HB3 0.10 0.05 -0.04 -0.04 2.98 3.05 1oarH1 TYR 32 HD2 0.23 0.03 -0.28 -0.04 7.15 7.08 1oarH1 TYR 32 HE2 0.31 -0.05 -0.07 -0.04 6.85 7.00 1oarH1 TRP 33 H 0.30 0.27 0.27 -0.55 7.97 8.25 1oarH1 TRP 33 HA -0.08 0.15 0.57 -0.75 4.62 4.51 1oarH1 TRP 33 HB2 0.08 -0.00 0.09 -0.04 3.23 3.35 1oarH1 TRP 33 HB3 -0.14 -0.01 -0.05 -0.04 3.23 3.00 1oarH1 TRP 33 HD1 -0.32 -0.03 -0.06 -0.04 7.22 6.77 1oarH1 TRP 33 HE1 -0.81 0.00 -0.05 -0.04 10.20 9.31 1oarH1 TRP 33 HE3 0.06 -0.02 -0.14 -0.04 7.59 7.45 1oarH1 TRP 33 HZ2 -0.43 0.00 -0.05 -0.04 7.44 6.92 1oarH1 TRP 33 HZ3 0.03 -0.01 -0.09 -0.04 7.13 7.01 1oarH1 TRP 33 HH2 -0.03 0.00 -0.06 -0.04 7.19 7.07 1oarH1 MET 34 H 0.05 0.57 0.36 -0.55 8.47 8.91 1oarH1 MET 34 HA 0.13 0.17 0.90 -0.75 4.52 4.97 1oarH1 MET 34 HB2 0.09 0.06 -0.04 -0.04 2.15 2.21 1oarH1 MET 34 HB3 0.07 -0.05 0.13 -0.04 2.03 2.14 1oarH1 MET 34 HG2 -0.03 -0.04 -0.06 -0.04 2.63 2.46 1oarH1 MET 34 HG3 -0.33 0.11 -0.12 -0.04 2.56 2.19 1oarH1 MET 34 HE3 0.23 0.01 -0.08 -0.04 2.10 2.22 1oarH1 HIS 35 H 0.16 0.78 0.32 -0.55 8.41 9.13 1oarH1 HIS 35 HA 0.07 0.22 1.12 -0.75 4.63 5.28 1oarH1 HIS 35 HB2 0.17 0.04 0.05 -0.04 3.26 3.48 1oarH1 HIS 35 HB3 0.31 0.01 0.01 -0.04 3.20 3.48 1oarH1 HIS 35 HD2 0.25 0.09 -0.24 -0.04 6.97 7.02 1oarH1 HIS 35 HE1 0.23 -0.00 -0.16 -0.04 7.75 7.77 1oarH1 TRP 36 H 0.08 0.55 0.41 -0.55 7.97 8.47 1oarH1 TRP 36 HA -0.02 0.41 1.06 -0.75 4.62 5.32 1oarH1 TRP 36 HB2 -0.18 -0.07 0.08 -0.04 3.23 3.01 1oarH1 TRP 36 HB3 -0.06 0.02 0.01 -0.04 3.23 3.16 1oarH1 TRP 36 HD1 -0.12 0.00 -0.34 -0.04 7.22 6.72 1oarH1 TRP 36 HE1 -0.02 -0.00 -0.27 -0.04 10.20 9.86 1oarH1 TRP 36 HE3 0.04 0.03 -0.22 -0.04 7.59 7.40 1oarH1 TRP 36 HZ2 -0.03 0.07 -0.56 -0.04 7.44 6.88 1oarH1 TRP 36 HZ3 0.02 0.00 -0.28 -0.04 7.13 6.83 1oarH1 TRP 36 HH2 -0.01 0.00 -0.57 -0.04 7.19 6.56 1oarH1 VAL 37 H 0.22 0.66 0.35 -0.55 8.24 8.92 1oarH1 VAL 37 HA 0.12 0.14 1.07 -0.75 4.13 4.71 1oarH1 VAL 37 HB 0.23 -0.02 -0.03 -0.04 2.12 2.25 1oarH1 VAL 37 HG13 0.30 0.01 -0.21 -0.04 0.97 1.04 1oarH1 VAL 37 HG23 0.03 -0.02 -0.29 -0.04 0.95 0.63 1oarH1 LYS 38 H 0.10 0.91 0.39 -0.55 8.42 9.26 1oarH1 LYS 38 HA -0.12 0.24 1.06 -0.75 4.32 4.75 1oarH1 LYS 38 HB2 0.02 -0.04 -0.08 -0.04 1.87 1.73 1oarH1 LYS 38 HB3 0.01 -0.03 0.10 -0.04 1.79 1.82 1oarH1 LYS 38 HG2 -0.07 -0.01 -0.39 -0.04 1.46 0.94 1oarH1 LYS 38 HG3 -0.49 0.04 -0.15 -0.04 1.46 0.82 1oarH1 LYS 38 HD2 0.32 -0.05 -0.13 -0.04 1.69 1.79 1oarH1 LYS 38 HD3 0.27 -0.06 -0.13 -0.04 1.68 1.72 1oarH1 LYS 38 HE2 0.09 -0.00 -0.15 -0.04 2.99 2.89 1oarH1 LYS 38 HE3 0.15 0.05 -0.18 -0.04 2.99 2.97 1oarH1 GLN 39 H -0.10 0.78 0.35 -0.55 8.47 8.95 1oarH1 GLN 39 HA 0.07 0.30 1.07 -0.75 4.36 5.04 1oarH1 GLN 39 HB2 0.27 -0.06 -0.06 -0.04 2.15 2.26 1oarH1 GLN 39 HB3 0.21 -0.05 0.15 -0.04 2.02 2.29 1oarH1 GLN 39 HG2 0.06 -0.06 -0.30 -0.04 2.40 2.07 1oarH1 GLN 39 HG3 0.07 0.26 0.04 -0.04 2.39 2.71 1oarH1 GLN 39 HE21 -0.01 -0.02 -0.07 -0.04 6.97 6.83 1oarH1 GLN 39 HE22 0.00 0.01 -0.08 -0.04 7.69 7.59 1oarH1 ARG 40 H 0.03 0.33 0.05 -0.55 8.46 8.32 1oarH1 ARG 40 HA -0.00 0.16 0.91 -0.75 4.34 4.66 1oarH1 ARG 40 HB2 0.04 -0.05 -0.01 -0.04 1.90 1.83 1oarH1 ARG 40 HB3 0.02 0.07 0.01 -0.04 1.80 1.87 1oarH1 ARG 40 HG2 -0.02 0.11 0.10 -0.04 1.67 1.82 1oarH1 ARG 40 HG3 0.01 -0.11 -0.23 -0.04 1.67 1.30 1oarH1 ARG 40 HD2 0.03 -0.07 0.04 -0.04 3.22 3.18 1oarH1 ARG 40 HD3 0.05 0.29 -0.00 -0.04 3.22 3.51 1oarH1 PRO 41 HA 0.02 -0.01 0.41 -0.51 4.44 4.35 1oarH1 PRO 41 HB2 0.02 0.04 0.08 -0.04 2.28 2.37 1oarH1 PRO 41 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 1oarH1 PRO 41 HG2 0.01 0.06 0.08 -0.04 2.03 2.14 1oarH1 PRO 41 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 1oarH1 PRO 41 HD2 0.02 0.17 0.19 -0.04 3.68 4.01 1oarH1 PRO 41 HD3 0.01 0.16 0.22 -0.04 3.65 4.00 1oarH1 GLY 42 H 0.01 0.12 0.21 -0.55 8.43 8.23 1oarH1 GLY 42 HA2 0.01 -0.01 0.39 -0.51 4.01 3.89 1oarH1 GLY 42 HA3 0.02 0.10 0.43 -0.51 4.01 4.05 1oarH1 ARG 43 H 0.03 0.49 -0.60 -0.55 8.46 7.83 1oarH1 ARG 43 HA 0.04 0.18 0.86 -0.75 4.34 4.66 1oarH1 ARG 43 HB2 0.04 0.05 -0.14 -0.04 1.90 1.81 1oarH1 ARG 43 HB3 0.06 -0.04 0.06 -0.04 1.80 1.84 1oarH1 ARG 43 HG2 0.05 -0.03 -0.03 -0.04 1.67 1.62 1oarH1 ARG 43 HG3 0.04 0.01 -0.02 -0.04 1.67 1.66 1oarH1 ARG 43 HD2 0.03 0.07 -0.25 -0.04 3.22 3.03 1oarH1 ARG 43 HD3 0.04 0.01 -0.10 -0.04 3.22 3.13 1oarH1 GLY 44 H 0.03 -0.02 -0.20 -0.55 8.43 7.69 1oarH1 GLY 44 HA2 0.02 -0.03 0.28 -0.51 4.01 3.77 1oarH1 GLY 44 HA3 0.04 0.01 0.34 -0.51 4.01 3.88 1oarH1 LEU 45 H 0.06 0.15 0.26 -0.55 8.37 8.29 1oarH1 LEU 45 HA 0.10 0.30 1.02 -0.75 4.35 5.02 1oarH1 LEU 45 HB2 0.09 -0.06 0.05 -0.04 1.64 1.68 1oarH1 LEU 45 HB3 0.15 -0.02 -0.08 -0.04 1.64 1.65 1oarH1 LEU 45 HG -0.01 -0.08 -0.25 -0.04 1.64 1.26 1oarH1 LEU 45 HD13 -0.04 -0.01 -0.10 -0.04 0.93 0.74 1oarH1 LEU 45 HD23 0.05 0.05 -0.11 -0.04 0.89 0.84 1oarH1 GLU 46 H 0.14 0.70 0.35 -0.55 8.60 9.24 1oarH1 GLU 46 HA 0.21 0.13 1.01 -0.75 4.29 4.89 1oarH1 GLU 46 HB2 0.17 0.10 -0.01 -0.04 2.09 2.31 1oarH1 GLU 46 HB3 0.19 -0.05 -0.03 -0.04 1.99 2.05 1oarH1 GLU 46 HG2 0.33 -0.05 0.08 -0.04 2.34 2.66 1oarH1 GLU 46 HG3 0.20 0.09 0.03 -0.04 2.34 2.61 1oarH1 TRP 47 H 0.39 0.16 0.14 -0.55 7.97 8.11 1oarH1 TRP 47 HA 0.08 0.10 0.71 -0.75 4.62 4.76 1oarH1 TRP 47 HB2 0.14 0.02 0.08 -0.04 3.23 3.42 1oarH1 TRP 47 HB3 0.13 -0.03 0.09 -0.04 3.23 3.38 1oarH1 TRP 47 HD1 0.21 0.02 -0.02 -0.04 7.22 7.39 1oarH1 TRP 47 HE1 0.86 0.01 -0.14 -0.04 10.20 10.90 1oarH1 TRP 47 HE3 0.12 -0.05 -0.18 -0.04 7.59 7.44 1oarH1 TRP 47 HZ2 -0.07 0.01 -0.20 -0.04 7.44 7.14 1oarH1 TRP 47 HZ3 0.05 0.04 -0.49 -0.04 7.13 6.69 1oarH1 TRP 47 HH2 -0.09 -0.01 -0.26 -0.04 7.19 6.79 1oarH1 ILE 48 H -0.39 0.57 0.39 -0.55 8.25 8.27 1oarH1 ILE 48 HA -0.70 0.11 0.78 -0.75 4.18 3.62 1oarH1 ILE 48 HB -0.21 0.06 0.06 -0.04 1.89 1.75 1oarH1 ILE 48 HG12 -1.09 0.01 -0.14 -0.04 1.49 0.23 1oarH1 ILE 48 HG13 -0.50 -0.01 -0.27 -0.04 1.21 0.40 1oarH1 ILE 48 HG23 -0.22 -0.01 -0.15 -0.04 0.93 0.52 1oarH1 ILE 48 HD13 0.13 -0.01 -0.30 -0.04 0.88 0.66 1oarH1 GLY 49 H -0.99 0.33 0.36 -0.55 8.43 7.59 1oarH1 GLY 49 HA2 -2.36 -0.01 0.40 -0.51 4.01 1.53 1oarH1 GLY 49 HA3 -0.87 0.16 0.64 -0.51 4.01 3.43 1oarH1 ARG 50 H -0.53 0.56 0.41 -0.55 8.46 8.34 1oarH1 ARG 50 HA -0.28 0.27 1.07 -0.75 4.34 4.65 1oarH1 ARG 50 HB2 -0.72 0.02 -0.09 -0.04 1.90 1.07 1oarH1 ARG 50 HB3 -0.93 -0.03 -0.13 -0.04 1.80 0.67 1oarH1 ARG 50 HG2 0.00 -0.02 -0.10 -0.04 1.67 1.51 1oarH1 ARG 50 HG3 -0.39 -0.05 0.08 -0.04 1.67 1.27 1oarH1 ARG 50 HD2 -1.51 0.00 -0.20 -0.04 3.22 1.48 1oarH1 ARG 50 HD3 -1.31 -0.00 -0.15 -0.04 3.22 1.72 1oarH1 ILE 51 H -0.21 0.63 0.34 -0.55 8.25 8.46 1oarH1 ILE 51 HA -0.33 0.35 1.02 -0.75 4.18 4.47 1oarH1 ILE 51 HB -0.10 -0.02 -0.22 -0.04 1.89 1.51 1oarH1 ILE 51 HG12 -0.06 -0.12 -0.56 -0.04 1.49 0.71 1oarH1 ILE 51 HG13 -0.13 0.20 -0.34 -0.04 1.21 0.89 1oarH1 ILE 51 HG23 0.06 0.03 -0.10 -0.04 0.93 0.88 1oarH1 ILE 51 HD13 0.00 0.01 -0.40 -0.04 0.88 0.46 1oarH1 ASP 52 H -0.29 0.84 0.10 -0.55 8.40 8.50 1oarH1 ASP 52 HA -0.02 0.16 0.78 -0.75 4.63 4.80 1oarH1 ASP 52 HB2 -0.40 0.04 0.01 -0.04 2.71 2.31 1oarH1 ASP 52 HB3 -0.13 -0.11 0.13 -0.04 2.70 2.55 1oarH1 PRO 53 HA -0.08 0.03 0.26 -0.51 4.44 4.14 1oarH1 PRO 53 HB2 -0.41 -0.04 -0.17 -0.04 2.28 1.63 1oarH1 PRO 53 HB3 -0.90 -0.04 -0.06 -0.04 2.02 0.97 1oarH1 PRO 53 HG2 -0.39 0.40 0.09 -0.04 2.03 2.10 1oarH1 PRO 53 HG3 -0.35 -0.03 -0.01 -0.04 2.03 1.61 1oarH1 PRO 53 HD2 0.05 0.10 -0.01 -0.04 3.68 3.78 1oarH1 PRO 53 HD3 0.03 0.24 0.28 -0.04 3.65 4.16 1oarH1 ASN 54 H 0.01 0.11 -0.72 -0.55 8.53 7.38 1oarH1 ASN 54 HA 0.03 0.10 0.74 -0.75 4.76 4.87 1oarH1 ASN 54 HB2 0.05 0.20 0.09 -0.04 2.88 3.19 1oarH1 ASN 54 HB3 0.06 -0.01 0.17 -0.04 2.79 2.98 1oarH1 ASN 54 HD21 0.05 -0.01 -0.02 -0.04 7.03 7.00 1oarH1 ASN 54 HD22 0.06 -0.01 0.01 -0.04 7.74 7.76 1oarH1 GLY 55 H 0.02 0.26 0.04 -0.55 8.43 8.20 1oarH1 GLY 55 HA2 0.01 0.01 0.33 -0.51 4.01 3.85 1oarH1 GLY 55 HA3 0.00 0.17 0.76 -0.51 4.01 4.44 1oarH1 GLY 56 H -0.02 0.25 -0.40 -0.55 8.43 7.72 1oarH1 GLY 56 HA2 -0.03 0.03 0.15 -0.51 4.01 3.66 1oarH1 GLY 56 HA3 -0.01 -0.01 0.26 -0.51 4.01 3.74 1oarH1 GLY 57 H -0.08 0.07 -0.33 -0.55 8.43 7.55 1oarH1 GLY 57 HA2 -0.08 0.09 0.48 -0.51 4.01 3.99 1oarH1 GLY 57 HA3 -0.12 0.01 0.27 -0.51 4.01 3.66 1oarH1 THR 58 H -0.13 0.17 0.25 -0.55 8.28 8.02 1oarH1 THR 58 HA -0.37 0.33 1.14 -0.75 4.39 4.74 1oarH1 THR 58 HB -0.69 -0.03 0.01 -0.04 4.32 3.57 1oarH1 THR 58 HG23 -0.15 0.05 -0.11 -0.04 1.22 0.97 1oarH1 LYS 59 H -0.53 0.56 0.33 -0.55 8.42 8.23 1oarH1 LYS 59 HA -0.10 0.12 0.75 -0.75 4.32 4.34 1oarH1 LYS 59 HB2 -0.22 -0.05 0.07 -0.04 1.87 1.63 1oarH1 LYS 59 HB3 0.13 0.00 -0.03 -0.04 1.79 1.85 1oarH1 LYS 59 HG2 -0.16 0.18 -0.10 -0.04 1.46 1.35 1oarH1 LYS 59 HG3 -0.28 -0.02 -0.14 -0.04 1.46 0.98 1oarH1 LYS 59 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 1oarH1 LYS 59 HD3 0.01 0.02 0.05 -0.04 1.68 1.72 1oarH1 LYS 59 HE2 -0.06 0.03 -0.02 -0.04 2.99 2.89 1oarH1 LYS 59 HE3 -0.06 -0.02 -0.04 -0.04 2.99 2.83 1oarH1 TYR 60 H 0.12 0.20 0.16 -0.55 8.29 8.22 1oarH1 TYR 60 HA -0.36 0.20 1.24 -0.75 4.56 4.89 1oarH1 TYR 60 HB2 -0.02 -0.07 -0.06 -0.04 3.06 2.88 1oarH1 TYR 60 HB3 -0.04 0.15 -0.10 -0.04 2.98 2.96 1oarH1 TYR 60 HD2 -0.11 0.02 -0.10 -0.04 7.15 6.92 1oarH1 TYR 60 HE2 -0.12 -0.04 -0.15 -0.04 6.85 6.50 1oarH1 ASN 61 H -0.09 0.75 0.25 -0.55 8.53 8.89 1oarH1 ASN 61 HA 0.46 0.04 0.56 -0.75 4.76 5.06 1oarH1 ASN 61 HB2 0.53 0.05 -0.01 -0.04 2.88 3.41 1oarH1 ASN 61 HB3 0.40 0.08 0.27 -0.04 2.79 3.49 1oarH1 ASN 61 HD21 0.40 -0.06 0.06 -0.04 7.03 7.40 1oarH1 ASN 61 HD22 0.51 0.48 0.17 -0.04 7.74 8.86 1oarH1 GLU 62 H 0.19 0.20 0.21 -0.55 8.60 8.66 1oarH1 GLU 62 HA 0.08 0.07 0.41 -0.75 4.29 4.10 1oarH1 GLU 62 HB2 0.09 0.04 0.15 -0.04 2.09 2.32 1oarH1 GLU 62 HB3 0.07 -0.02 0.00 -0.04 1.99 2.00 1oarH1 GLU 62 HG2 0.01 0.01 -0.13 -0.04 2.34 2.18 1oarH1 GLU 62 HG3 0.03 0.01 0.06 -0.04 2.34 2.40 1oarH1 LYS 63 H 0.12 0.06 -0.30 -0.55 8.42 7.74 1oarH1 LYS 63 HA -0.10 0.12 0.61 -0.75 4.32 4.19 1oarH1 LYS 63 HB2 -0.05 -0.01 0.09 -0.04 1.87 1.86 1oarH1 LYS 63 HB3 -0.03 0.01 0.04 -0.04 1.79 1.76 1oarH1 LYS 63 HG2 -0.88 0.03 -0.12 -0.04 1.46 0.45 1oarH1 LYS 63 HG3 -0.26 -0.00 0.09 -0.04 1.46 1.25 1oarH1 LYS 63 HD2 -0.07 -0.01 0.01 -0.04 1.69 1.57 1oarH1 LYS 63 HD3 -0.05 0.00 -0.02 -0.04 1.68 1.57 1oarH1 LYS 63 HE2 -0.31 0.02 -0.06 -0.04 2.99 2.60 1oarH1 LYS 63 HE3 -0.18 -0.01 -0.02 -0.04 2.99 2.74 1oarH1 PHE 64 H 0.17 0.58 -0.31 -0.55 8.34 8.23 1oarH1 PHE 64 HA -0.02 0.21 0.94 -0.75 4.62 4.99 1oarH1 PHE 64 HB2 0.01 0.17 0.16 -0.04 3.15 3.45 1oarH1 PHE 64 HB3 -0.02 -0.08 0.14 -0.04 3.06 3.07 1oarH1 PHE 64 HD2 0.05 -0.04 -0.02 -0.04 7.28 7.23 1oarH1 PHE 64 HE2 0.12 0.01 -0.11 -0.04 7.38 7.36 1oarH1 PHE 64 HZ 0.10 0.02 -0.12 -0.04 7.32 7.28 1oarH1 LYS 65 H -0.02 0.29 -0.11 -0.55 8.42 8.03 1oarH1 LYS 65 HA -0.49 0.11 0.37 -0.75 4.32 3.56 1oarH1 LYS 65 HB2 -0.20 0.01 0.05 -0.04 1.87 1.69 1oarH1 LYS 65 HB3 -0.09 -0.03 0.06 -0.04 1.79 1.70 1oarH1 LYS 65 HG2 -0.03 0.40 0.22 -0.04 1.46 2.00 1oarH1 LYS 65 HG3 -0.08 -0.04 -0.00 -0.04 1.46 1.29 1oarH1 LYS 65 HD2 -0.00 -0.06 0.06 -0.04 1.69 1.65 1oarH1 LYS 65 HD3 -0.03 -0.01 0.02 -0.04 1.68 1.62 1oarH1 LYS 65 HE2 -0.08 0.02 -0.06 -0.04 2.99 2.83 1oarH1 LYS 65 HE3 -0.05 -0.02 0.00 -0.04 2.99 2.89 1oarH1 SER 66 H -0.10 0.11 -0.28 -0.55 8.46 7.64 1oarH1 SER 66 HA -0.12 0.18 0.66 -0.75 4.49 4.45 1oarH1 SER 66 HB2 -0.08 0.02 -0.02 -0.04 3.95 3.83 1oarH1 SER 66 HB3 -0.07 0.01 0.08 -0.04 3.93 3.91 1oarH1 LYS 67 H -0.07 0.22 -0.48 -0.55 8.42 7.54 1oarH1 LYS 67 HA -0.04 0.17 0.76 -0.75 4.32 4.45 1oarH1 LYS 67 HB2 -0.02 -0.01 0.00 -0.04 1.87 1.80 1oarH1 LYS 67 HB3 0.12 -0.00 0.18 -0.04 1.79 2.04 1oarH1 LYS 67 HG2 0.24 -0.02 -0.06 -0.04 1.46 1.57 1oarH1 LYS 67 HG3 0.11 -0.01 -0.30 -0.04 1.46 1.22 1oarH1 LYS 67 HD2 0.04 -0.08 -0.06 -0.04 1.69 1.55 1oarH1 LYS 67 HD3 -0.01 -0.04 0.14 -0.04 1.68 1.73 1oarH1 LYS 67 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.86 1oarH1 LYS 67 HE3 0.03 -0.08 -0.06 -0.04 2.99 2.83 1oarH1 ALA 68 H -0.04 0.65 0.19 -0.55 8.40 8.65 1oarH1 ALA 68 HA -0.10 0.41 1.13 -0.75 4.34 5.02 1oarH1 ALA 68 HB3 -0.04 -0.03 -0.06 -0.04 1.41 1.23 1oarH1 THR 69 H -0.13 0.55 0.27 -0.55 8.28 8.42 1oarH1 THR 69 HA -0.01 0.19 0.88 -0.75 4.39 4.70 1oarH1 THR 69 HB -0.09 -0.12 0.11 -0.04 4.32 4.18 1oarH1 THR 69 HG23 -0.04 0.01 -0.18 -0.04 1.22 0.97 1oarH1 LEU 70 H 0.14 0.19 0.07 -0.55 8.37 8.23 1oarH1 LEU 70 HA -0.15 0.29 0.95 -0.75 4.35 4.69 1oarH1 LEU 70 HB2 -0.12 -0.01 -0.03 -0.04 1.64 1.44 1oarH1 LEU 70 HB3 -0.05 0.04 -0.09 -0.04 1.64 1.51 1oarH1 LEU 70 HG -0.11 -0.01 -0.20 -0.04 1.64 1.28 1oarH1 LEU 70 HD13 -0.14 0.01 -0.36 -0.04 0.93 0.40 1oarH1 LEU 70 HD23 -0.48 -0.00 -0.28 -0.04 0.89 0.08 1oarH1 THR 71 H 0.05 0.56 0.34 -0.55 8.28 8.69 1oarH1 THR 71 HA 0.05 0.18 0.70 -0.75 4.39 4.57 1oarH1 THR 71 HB 0.07 0.01 0.12 -0.04 4.32 4.47 1oarH1 THR 71 HG23 -0.01 0.01 -0.30 -0.04 1.22 0.88 1oarH1 VAL 72 H 0.13 0.27 0.22 -0.55 8.24 8.31 1oarH1 VAL 72 HA 0.28 0.26 0.89 -0.75 4.13 4.81 1oarH1 VAL 72 HB 0.48 -0.01 -0.05 -0.04 2.12 2.50 1oarH1 VAL 72 HG13 0.14 -0.01 -0.26 -0.04 0.97 0.80 1oarH1 VAL 72 HG23 0.12 -0.02 -0.09 -0.04 0.95 0.92 1oarH1 ASP 73 H 0.22 0.66 0.18 -0.55 8.40 8.90 1oarH1 ASP 73 HA 0.14 0.17 0.86 -0.75 4.63 5.05 1oarH1 ASP 73 HB2 0.27 0.09 -0.02 -0.04 2.71 3.00 1oarH1 ASP 73 HB3 0.17 -0.03 0.16 -0.04 2.70 2.97 1oarH1 LYS 74 H 0.14 0.21 0.05 -0.55 8.42 8.27 1oarH1 LYS 74 HA 0.28 0.05 0.44 -0.75 4.32 4.34 1oarH1 LYS 74 HB2 0.10 0.02 0.17 -0.04 1.87 2.12 1oarH1 LYS 74 HB3 0.11 0.03 -0.01 -0.04 1.79 1.88 1oarH1 LYS 74 HG2 0.20 -0.05 0.04 -0.04 1.46 1.61 1oarH1 LYS 74 HG3 0.21 0.02 0.05 -0.04 1.46 1.70 1oarH1 LYS 74 HD2 0.08 0.00 0.07 -0.04 1.69 1.81 1oarH1 LYS 74 HD3 0.08 -0.01 0.04 -0.04 1.68 1.75 1oarH1 LYS 74 HE2 0.08 -0.06 0.03 -0.04 2.99 3.00 1oarH1 LYS 74 HE3 0.06 0.15 0.24 -0.04 2.99 3.39 1oarH1 PRO 75 HA 0.01 0.08 0.40 -0.51 4.44 4.42 1oarH1 PRO 75 HB2 0.01 0.01 0.02 -0.04 2.28 2.28 1oarH1 PRO 75 HB3 0.01 0.06 0.07 -0.04 2.02 2.12 1oarH1 PRO 75 HG2 0.03 0.07 0.06 -0.04 2.03 2.14 1oarH1 PRO 75 HG3 0.03 0.07 0.08 -0.04 2.03 2.16 1oarH1 PRO 75 HD2 0.06 0.01 -0.02 -0.04 3.68 3.69 1oarH1 PRO 75 HD3 0.06 0.10 0.17 -0.04 3.65 3.94 1oarH1 SER 76 H -0.02 0.08 -0.30 -0.55 8.46 7.68 1oarH1 SER 76 HA -0.07 0.19 0.72 -0.75 4.49 4.57 1oarH1 SER 76 HB2 -0.04 0.03 0.11 -0.04 3.95 4.00 1oarH1 SER 76 HB3 -0.00 -0.03 0.02 -0.04 3.93 3.88 1oarH1 SER 77 H -0.21 0.35 -0.35 -0.55 8.46 7.70 1oarH1 SER 77 HA -1.29 -0.05 0.38 -0.75 4.49 2.77 1oarH1 SER 77 HB2 -0.33 0.16 -0.10 -0.04 3.95 3.64 1oarH1 SER 77 HB3 -0.64 -0.05 0.33 -0.04 3.93 3.53 1oarH1 THR 78 H -0.33 0.32 -0.03 -0.55 8.28 7.68 1oarH1 THR 78 HA -0.30 0.33 1.25 -0.75 4.39 4.91 1oarH1 THR 78 HB -0.24 -0.11 -0.05 -0.04 4.32 3.89 1oarH1 THR 78 HG23 -0.50 0.02 -0.30 -0.04 1.22 0.40 1oarH1 ALA 79 H -0.01 0.60 0.32 -0.55 8.40 8.76 1oarH1 ALA 79 HA 0.22 0.17 1.00 -0.75 4.34 4.98 1oarH1 ALA 79 HB3 0.37 0.01 0.07 -0.04 1.41 1.81 1oarH1 TYR 80 H 0.26 0.65 0.29 -0.55 8.29 8.94 1oarH1 TYR 80 HA 0.09 0.32 1.10 -0.75 4.56 5.31 1oarH1 TYR 80 HB2 -0.03 -0.08 -0.09 -0.04 3.06 2.82 1oarH1 TYR 80 HB3 -0.08 0.02 -0.10 -0.04 2.98 2.78 1oarH1 TYR 80 HD2 0.03 0.04 -0.32 -0.04 7.15 6.86 1oarH1 TYR 80 HE2 0.02 -0.02 -0.18 -0.04 6.85 6.63 1oarH1 MET 81 H -0.37 0.60 0.23 -0.55 8.47 8.38 1oarH1 MET 81 HA -0.50 0.30 0.95 -0.75 4.52 4.51 1oarH1 MET 81 HB2 -2.30 0.01 -0.19 -0.04 2.15 -0.37 1oarH1 MET 81 HB3 -1.67 -0.06 -0.01 -0.04 2.03 0.24 1oarH1 MET 81 HG2 -0.55 0.01 -0.51 -0.04 2.63 1.54 1oarH1 MET 81 HG3 -0.53 0.02 -0.17 -0.04 2.56 1.84 1oarH1 MET 81 HE3 -0.41 -0.01 -0.16 -0.04 2.10 1.49 1oarH1 GLN 82 H -0.22 0.65 0.30 -0.55 8.47 8.65 1oarH1 GLN 82 HA -0.18 0.27 1.21 -0.75 4.36 4.91 1oarH1 GLN 82 HB2 -0.12 -0.06 0.02 -0.04 2.15 1.95 1oarH1 GLN 82 HB3 -0.12 -0.00 0.14 -0.04 2.02 1.99 1oarH1 GLN 82 HG2 -0.10 -0.01 -0.33 -0.04 2.40 1.91 1oarH1 GLN 82 HG3 -0.11 0.13 -0.03 -0.04 2.39 2.35 1oarH1 GLN 82 HE21 -0.07 -0.02 -0.10 -0.04 6.97 6.75 1oarH1 GLN 82 HE22 -0.07 0.02 -0.15 -0.04 7.69 7.45 1oarH1 LEU 83 H -0.16 0.69 0.40 -0.55 8.37 8.75 1oarH1 LEU 83 HA -0.12 0.36 0.97 -0.75 4.35 4.80 1oarH1 LEU 83 HB2 -0.17 -0.08 0.09 -0.04 1.64 1.44 1oarH1 LEU 83 HB3 -0.11 0.04 -0.03 -0.04 1.64 1.50 1oarH1 LEU 83 HG -0.37 -0.05 -0.41 -0.04 1.64 0.77 1oarH1 LEU 83 HD13 -0.72 -0.01 -0.13 -0.04 0.93 0.03 1oarH1 LEU 83 HD23 -0.16 0.02 -0.15 -0.04 0.89 0.56 1oarH1 SER 84 H -0.06 0.58 0.25 -0.55 8.46 8.68 1oarH1 SER 84 HA -0.05 0.13 1.10 -0.75 4.49 4.91 1oarH1 SER 84 HB2 -0.05 -0.08 0.07 -0.04 3.95 3.85 1oarH1 SER 84 HB3 -0.07 -0.04 -0.11 -0.04 3.93 3.67 1oarH1 SER 85 H -0.03 0.14 0.04 -0.55 8.46 8.07 1oarH1 SER 85 HA -0.02 0.12 0.32 -0.75 4.49 4.15 1oarH1 SER 85 HB2 -0.03 0.12 -0.00 -0.04 3.95 4.00 1oarH1 SER 85 HB3 -0.02 -0.05 0.16 -0.04 3.93 3.98 1oarH1 LEU 86 H -0.02 0.55 -0.22 -0.55 8.37 8.14 1oarH1 LEU 86 HA 0.00 0.09 0.22 -0.75 4.35 3.91 1oarH1 LEU 86 HB2 -0.00 -0.04 -0.09 -0.04 1.64 1.46 1oarH1 LEU 86 HB3 0.01 -0.00 -0.19 -0.04 1.64 1.42 1oarH1 LEU 86 HG -0.03 0.12 -0.25 -0.04 1.64 1.44 1oarH1 LEU 86 HD13 -0.02 -0.03 -0.40 -0.04 0.93 0.43 1oarH1 LEU 86 HD23 -0.01 0.00 -0.21 -0.04 0.89 0.63 1oarH1 THR 87 H 0.02 0.19 0.21 -0.55 8.28 8.16 1oarH1 THR 87 HA 0.01 0.17 0.76 -0.75 4.39 4.58 1oarH1 THR 87 HB 0.01 -0.03 0.19 -0.04 4.32 4.45 1oarH1 THR 87 HG23 -0.00 0.09 -0.09 -0.04 1.22 1.18 1oarH1 SER 88 H 0.02 0.21 0.16 -0.55 8.46 8.30 1oarH1 SER 88 HA 0.03 0.13 0.50 -0.75 4.49 4.39 1oarH1 SER 88 HB2 0.02 0.06 0.16 -0.04 3.95 4.16 1oarH1 SER 88 HB3 0.02 0.03 0.16 -0.04 3.93 4.10 1oarH1 GLU 89 H 0.03 0.02 -0.34 -0.55 8.60 7.76 1oarH1 GLU 89 HA 0.04 0.15 0.48 -0.75 4.29 4.21 1oarH1 GLU 89 HB2 0.03 -0.05 0.02 -0.04 2.09 2.05 1oarH1 GLU 89 HB3 0.04 0.07 0.01 -0.04 1.99 2.07 1oarH1 GLU 89 HG2 0.02 -0.08 -0.00 -0.04 2.34 2.23 1oarH1 GLU 89 HG3 0.01 0.02 0.01 -0.04 2.34 2.34 1oarH1 ASP 90 H 0.07 0.30 -0.41 -0.55 8.40 7.81 1oarH1 ASP 90 HA 0.21 0.14 0.45 -0.75 4.63 4.68 1oarH1 ASP 90 HB2 0.08 0.08 0.02 -0.04 2.71 2.85 1oarH1 ASP 90 HB3 0.14 -0.01 -0.01 -0.04 2.70 2.78 1oarH1 SER 91 H 0.08 0.20 -0.35 -0.55 8.46 7.84 1oarH1 SER 91 HA 0.10 0.15 0.52 -0.75 4.49 4.50 1oarH1 SER 91 HB2 0.04 0.14 0.23 -0.04 3.95 4.32 1oarH1 SER 91 HB3 0.04 0.01 0.16 -0.04 3.93 4.10 1oarH1 ALA 92 H 0.07 0.39 0.47 -0.55 8.40 8.78 1oarH1 ALA 92 HA -0.05 0.01 0.48 -0.75 4.34 4.02 1oarH1 ALA 92 HB3 -0.30 0.10 -0.19 -0.04 1.41 0.98 1oarH1 VAL 93 H -0.15 0.77 0.39 -0.55 8.24 8.70 1oarH1 VAL 93 HA -0.10 0.20 1.01 -0.75 4.13 4.49 1oarH1 VAL 93 HB -0.04 -0.01 0.14 -0.04 2.12 2.16 1oarH1 VAL 93 HG13 -0.38 -0.01 -0.21 -0.04 0.97 0.34 1oarH1 VAL 93 HG23 -0.01 -0.01 -0.06 -0.04 0.95 0.83 1oarH1 TYR 94 H 0.02 0.73 0.36 -0.55 8.29 8.85 1oarH1 TYR 94 HA 0.06 0.32 1.17 -0.75 4.56 5.36 1oarH1 TYR 94 HB2 0.10 -0.00 0.13 -0.04 3.06 3.25 1oarH1 TYR 94 HB3 0.26 -0.02 -0.01 -0.04 2.98 3.17 1oarH1 TYR 94 HD2 0.05 0.03 -0.10 -0.04 7.15 7.08 1oarH1 TYR 94 HE2 0.01 0.04 -0.08 -0.04 6.85 6.78 1oarH1 TYR 95 H 0.33 0.67 0.37 -0.55 8.29 9.11 1oarH1 TYR 95 HA 0.09 0.08 1.01 -0.75 4.56 4.99 1oarH1 TYR 95 HB2 0.17 -0.06 -0.07 -0.04 3.06 3.05 1oarH1 TYR 95 HB3 0.19 0.09 -0.09 -0.04 2.98 3.12 1oarH1 TYR 95 HD2 0.22 0.10 -0.20 -0.04 7.15 7.22 1oarH1 TYR 95 HE2 0.07 0.08 -0.22 -0.04 6.85 6.74 1oarH1 CYS 96 H -0.19 0.09 0.22 -0.55 8.50 8.07 1oarH1 CYS 96 HA -0.99 0.48 1.05 -0.75 4.58 4.37 1oarH1 CYS 96 HB2 -0.89 0.05 0.04 -0.04 2.97 2.14 1oarH1 CYS 96 HB3 -2.09 0.02 -0.06 -0.04 2.97 0.80 1oarH1 ALA 97 H -0.43 0.53 0.25 -0.55 8.40 8.20 1oarH1 ALA 97 HA -0.48 0.20 0.86 -0.75 4.34 4.18 1oarH1 ALA 97 HB3 -1.64 0.00 -0.11 -0.04 1.41 -0.38 1oarH1 ARG 98 H -0.05 0.53 0.25 -0.55 8.46 8.64 1oarH1 ARG 98 HA 0.16 0.29 0.99 -0.75 4.34 5.02 1oarH1 ARG 98 HB2 0.05 0.11 0.10 -0.04 1.90 2.12 1oarH1 ARG 98 HB3 0.04 -0.02 0.05 -0.04 1.80 1.82 1oarH1 ARG 98 HG2 -0.01 0.03 0.07 -0.04 1.67 1.72 1oarH1 ARG 98 HG3 0.04 -0.18 0.04 -0.04 1.67 1.53 1oarH1 ARG 98 HD2 -0.78 0.07 -0.08 -0.04 3.22 2.39 1oarH1 ARG 98 HD3 -0.88 0.02 -0.08 -0.04 3.22 2.23 1oarH1 MET 99 H 0.30 0.62 0.23 -0.55 8.47 9.08 1oarH1 MET 99 HA 0.10 0.30 1.02 -0.75 4.52 5.19 1oarH1 MET 99 HB2 -0.13 -0.00 -0.27 -0.04 2.15 1.71 1oarH1 MET 99 HB3 0.51 -0.08 -0.09 -0.04 2.03 2.33 1oarH1 MET 99 HG2 -0.01 -0.09 -0.67 -0.04 2.63 1.82 1oarH1 MET 99 HG3 -0.13 0.14 -0.18 -0.04 2.56 2.34 1oarH1 MET 99 HE3 -0.98 0.01 -0.36 -0.04 2.10 0.73 1oarH1 TRP 100 H -0.16 0.54 0.25 -0.55 7.97 8.06 1oarH1 TRP 100 HA -0.41 0.11 0.77 -0.75 4.62 4.33 1oarH1 TRP 100 HB2 -0.25 0.02 0.07 -0.04 3.23 3.03 1oarH1 TRP 100 HB3 -1.58 0.01 0.15 -0.04 3.23 1.77 1oarH1 TRP 100 HD1 -0.45 -0.01 -0.29 -0.04 7.22 6.42 1oarH1 TRP 100 HE1 -0.14 0.50 0.12 -0.04 10.20 10.65 1oarH1 TRP 100 HE3 -0.53 0.01 0.03 -0.04 7.59 7.06 1oarH1 TRP 100 HZ2 -0.09 0.03 0.05 -0.04 7.44 7.38 1oarH1 TRP 100 HZ3 -0.35 -0.00 0.03 -0.04 7.13 6.77 1oarH1 TRP 100 HH2 -0.13 -0.01 0.03 -0.04 7.19 7.04 1oarH1 TYR 101 H -1.95 0.16 0.21 -0.55 8.29 6.16 1oarH1 TYR 101 HA -0.94 0.42 1.16 -0.75 4.56 4.44 1oarH1 TYR 101 HB2 -1.33 -0.00 0.18 -0.04 3.06 1.86 1oarH1 TYR 101 HB3 -1.40 -0.02 -0.11 -0.04 2.98 1.41 1oarH1 TYR 101 HD2 -1.26 0.03 0.03 -0.04 7.15 5.91 1oarH1 TYR 101 HE2 -0.80 -0.02 -0.01 -0.04 6.85 5.97 1oarH1 TYR 102 H -1.96 0.09 0.02 -0.55 8.29 5.90 1oarH1 TYR 102 HA -0.56 0.18 1.01 -0.75 4.56 4.44 1oarH1 TYR 102 HB2 -1.13 -0.02 0.19 -0.04 3.06 2.05 1oarH1 TYR 102 HB3 -0.27 0.03 0.03 -0.04 2.98 2.74 1oarH1 TYR 102 HD2 -0.96 0.01 0.07 -0.04 7.15 6.23 1oarH1 TYR 102 HE2 -0.39 0.02 0.02 -0.04 6.85 6.46 1oarH1 GLY 103 H -0.13 0.23 0.11 -0.55 8.43 8.09 1oarH1 GLY 103 HA2 -0.01 0.00 0.34 -0.51 4.01 3.84 1oarH1 GLY 103 HA3 0.06 0.12 0.56 -0.51 4.01 4.24 1oarH1 THR 104 H -0.24 0.25 -0.75 -0.55 8.28 6.99 1oarH1 THR 104 HA -0.02 0.09 0.35 -0.75 4.39 4.06 1oarH1 THR 104 HB 0.10 0.16 -0.16 -0.04 4.32 4.37 1oarH1 THR 104 HG23 0.29 0.02 -0.34 -0.04 1.22 1.15 1oarH1 TYR 105 H 0.18 0.22 0.03 -0.55 8.29 8.17 1oarH1 TYR 105 HA -0.16 0.38 0.93 -0.75 4.56 4.96 1oarH1 TYR 105 HB2 -0.04 -0.03 0.11 -0.04 3.06 3.05 1oarH1 TYR 105 HB3 -0.08 0.00 -0.03 -0.04 2.98 2.82 1oarH1 TYR 105 HD2 -0.07 -0.03 -0.10 -0.04 7.15 6.91 1oarH1 TYR 105 HE2 -0.05 -0.01 -0.07 -0.04 6.85 6.68 1oarH1 TYR 106 H -0.26 0.55 0.21 -0.55 8.29 8.24 1oarH1 TYR 106 HA -0.03 0.12 0.76 -0.75 4.56 4.65 1oarH1 TYR 106 HB2 0.08 0.11 0.08 -0.04 3.06 3.29 1oarH1 TYR 106 HB3 0.06 0.01 -0.16 -0.04 2.98 2.85 1oarH1 TYR 106 HD2 0.10 0.08 -0.43 -0.04 7.15 6.86 1oarH1 TYR 106 HE2 -0.04 -0.01 -0.11 -0.04 6.85 6.65 1oarH1 PHE 107 H 0.26 0.12 0.13 -0.55 8.34 8.30 1oarH1 PHE 107 HA 0.11 0.30 0.76 -0.75 4.62 5.03 1oarH1 PHE 107 HB2 0.35 -0.03 -0.02 -0.04 3.15 3.41 1oarH1 PHE 107 HB3 0.29 0.06 -0.13 -0.04 3.06 3.23 1oarH1 PHE 107 HD2 -0.06 0.05 -0.17 -0.04 7.28 7.07 1oarH1 PHE 107 HE2 -0.38 -0.01 -0.13 -0.04 7.38 6.83 1oarH1 PHE 107 HZ -0.15 -0.03 -0.13 -0.04 7.32 6.97 1oarH1 ASP 108 H 0.30 0.40 0.10 -0.55 8.40 8.65 1oarH1 ASP 108 HA 0.18 0.21 0.83 -0.75 4.63 5.10 1oarH1 ASP 108 HB2 -0.10 0.01 0.04 -0.04 2.71 2.62 1oarH1 ASP 108 HB3 0.23 0.05 -0.03 -0.04 2.70 2.91 1oarH1 TYR 109 H 0.27 0.07 0.15 -0.55 8.29 8.24 1oarH1 TYR 109 HA 0.18 0.16 0.57 -0.75 4.56 4.71 1oarH1 TYR 109 HB2 -0.05 -0.08 0.08 -0.04 3.06 2.96 1oarH1 TYR 109 HB3 0.04 0.08 -0.07 -0.04 2.98 2.99 1oarH1 TYR 109 HD2 -0.03 -0.01 0.02 -0.04 7.15 7.09 1oarH1 TYR 109 HE2 -0.02 0.02 0.01 -0.04 6.85 6.83 1oarH1 TRP 110 H 0.39 0.25 0.25 -0.55 7.97 8.31 1oarH1 TRP 110 HA 0.02 0.14 1.09 -0.75 4.62 5.11 1oarH1 TRP 110 HB2 -0.05 -0.02 0.08 -0.04 3.23 3.20 1oarH1 TRP 110 HB3 -0.06 0.14 0.03 -0.04 3.23 3.31 1oarH1 TRP 110 HD1 -0.04 0.17 -0.41 -0.04 7.22 6.89 1oarH1 TRP 110 HE1 -0.12 -0.03 -0.21 -0.04 10.20 9.80 1oarH1 TRP 110 HE3 -0.38 0.06 -0.11 -0.04 7.59 7.12 1oarH1 TRP 110 HZ2 -0.84 -0.02 -0.12 -0.04 7.44 6.42 1oarH1 TRP 110 HZ3 -0.34 -0.02 -0.16 -0.04 7.13 6.57 1oarH1 TRP 110 HH2 -0.33 -0.03 -0.14 -0.04 7.19 6.64 1oarH1 GLY 111 H 0.13 0.61 0.36 -0.55 8.43 8.98 1oarH1 GLY 111 HA2 0.13 0.28 0.69 -0.51 4.01 4.60 1oarH1 GLY 111 HA3 0.09 -0.11 0.44 -0.51 4.01 3.92 1oarH1 GLN 112 H 0.12 0.18 0.31 -0.55 8.47 8.54 1oarH1 GLN 112 HA 0.19 0.11 0.52 -0.75 4.36 4.43 1oarH1 GLN 112 HB2 0.09 -0.01 0.19 -0.04 2.15 2.38 1oarH1 GLN 112 HB3 0.09 -0.01 0.23 -0.04 2.02 2.28 1oarH1 GLN 112 HG2 0.07 0.28 -0.26 -0.04 2.40 2.45 1oarH1 GLN 112 HG3 0.06 -0.04 0.06 -0.04 2.39 2.42 1oarH1 GLN 112 HE21 0.05 0.12 0.18 -0.04 6.97 7.28 1oarH1 GLN 112 HE22 0.05 0.00 0.04 -0.04 7.69 7.73 1oarH1 GLY 113 H 0.13 -0.14 -0.28 -0.55 8.43 7.59 1oarH1 GLY 113 HA2 -0.27 0.14 0.39 -0.51 4.01 3.75 1oarH1 GLY 113 HA3 -0.40 0.11 0.49 -0.51 4.01 3.70 1oarH1 THR 114 H -0.08 0.64 0.34 -0.55 8.28 8.63 1oarH1 THR 114 HA 0.03 0.21 0.90 -0.75 4.39 4.77 1oarH1 THR 114 HB 0.15 -0.09 0.10 -0.04 4.32 4.44 1oarH1 THR 114 HG23 0.07 0.00 -0.33 -0.04 1.22 0.92 1oarH1 THR 115 H 0.03 0.13 0.12 -0.55 8.28 8.02 1oarH1 THR 115 HA 0.03 0.22 0.85 -0.75 4.39 4.73 1oarH1 THR 115 HB 0.03 -0.08 0.17 -0.04 4.32 4.40 1oarH1 THR 115 HG23 0.03 0.01 -0.18 -0.04 1.22 1.03 1oarH1 LEU 116 H 0.11 0.78 0.46 -0.55 8.37 9.17 1oarH1 LEU 116 HA 0.07 0.18 1.05 -0.75 4.35 4.90 1oarH1 LEU 116 HB2 0.16 -0.02 -0.05 -0.04 1.64 1.69 1oarH1 LEU 116 HB3 0.32 0.09 0.18 -0.04 1.64 2.18 1oarH1 LEU 116 HG 0.09 -0.08 -0.56 -0.04 1.64 1.05 1oarH1 LEU 116 HD13 0.02 0.00 -0.21 -0.04 0.93 0.70 1oarH1 LEU 116 HD23 0.06 0.05 -0.21 -0.04 0.89 0.74 1oarH1 THR 117 H 0.04 0.71 0.26 -0.55 8.28 8.75 1oarH1 THR 117 HA 0.04 0.15 1.03 -0.75 4.39 4.85 1oarH1 THR 117 HB 0.03 0.01 0.18 -0.04 4.32 4.49 1oarH1 THR 117 HG23 0.02 -0.01 -0.18 -0.04 1.22 1.01 1oarH1 VAL 118 H 0.04 0.18 0.04 -0.55 8.24 7.95 1oarH1 VAL 118 HA 0.02 0.31 0.75 -0.75 4.13 4.46 1oarH1 VAL 118 HB 0.03 -0.08 -0.05 -0.04 2.12 1.98 1oarH1 VAL 118 HG13 0.02 -0.02 -0.52 -0.04 0.97 0.41 1oarH1 VAL 118 HG23 0.05 0.04 -0.27 -0.04 0.95 0.72 1oarH1 SER 119 H 0.01 0.73 0.20 -0.55 8.46 8.86 1oarH1 SER 119 HA 0.01 0.08 0.87 -0.75 4.49 4.70 1oarH1 SER 119 HB2 0.02 -0.03 -0.30 -0.04 3.95 3.60 1oarH1 SER 119 HB3 0.01 0.00 -0.08 -0.04 3.93 3.82 1oarH1 SER 120 H 0.01 0.12 0.12 -0.55 8.46 8.16 1oarH1 SER 120 HA 0.00 0.05 0.56 -0.75 4.49 4.35 1oarH1 SER 120 HB2 0.01 -0.04 0.08 -0.04 3.95 3.96 1oarH1 SER 120 HB3 0.00 0.13 -0.09 -0.04 3.93 3.93 1oarH1 ALA 121 H 0.00 0.11 0.18 -0.55 8.40 8.14 1oarH1 ALA 121 HA 0.00 0.04 0.50 -0.75 4.34 4.13 1oarH1 ALA 121 HB3 0.00 0.01 0.10 -0.04 1.41 1.49 1oarH1 ALA 122 H 0.00 0.09 0.07 -0.55 8.40 8.02 1oarH1 ALA 122 HA 0.00 0.13 0.23 -0.75 4.34 3.95 1oarH1 ALA 122 HB3 0.00 0.02 0.07 -0.04 1.41 1.46