============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TYR 5 0.840 75.099 69.906 11.344 -99.200 -91.000 PHE 20 1.000 80.405 69.015 10.005 -99.200 -91.000 TYR 29 0.840 83.575 71.680 5.182 -99.200 -91.000 HIS 33 0.900 74.953 73.166 9.450 -99.200 -91.000 PHE 41 1.000 68.725 64.749 22.590 -99.200 -91.000 HIS 43 0.900 66.604 65.329 28.694 -99.200 -91.000 HIS 51 0.900 64.588 68.347 33.585 -99.200 -91.000 PHE 60 1.000 87.907 59.283 18.974 -99.200 -91.000 TRP 84 1.040 66.933 68.631 17.862 -99.200 -91.000 TRP6 84 1.020 67.350 66.328 18.191 -99.200 -91.000 TYR 85 0.840 69.997 72.041 10.688 -99.200 -91.000 HIS 95 0.900 67.232 75.165 13.943 -99.200 -91.000 TYR 96 0.840 62.627 68.947 13.188 -99.200 -91.000 TYR 97 0.840 62.113 69.942 19.233 -99.200 -91.000 TYR 112 0.840 81.100 54.628 21.251 -99.200 -91.000 HIS 113 0.900 79.865 50.911 17.885 -99.200 -91.000 PHE 114 1.000 79.669 59.952 9.616 -99.200 -91.000 HIS 116 0.900 88.682 56.849 14.096 -99.200 -91.000 HIS 121 0.900 76.898 60.185 28.787 -99.200 -91.000 PHE 122 1.000 76.785 68.039 26.859 -99.200 -91.000 TYR 124 0.840 69.408 69.713 31.708 -99.200 -91.000 TRP 129 1.040 62.917 69.991 25.558 -99.200 -91.000 TRP6 129 1.020 62.148 70.377 27.765 -99.200 -91.000 HIS 131 0.900 58.062 72.413 15.096 -99.200 -91.000 TRP 142 1.040 69.058 68.385 37.416 -99.200 -91.000 TRP6 142 1.020 69.930 66.870 35.818 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3he1C1 ALA 2 HA 0.04 -0.06 0.10 -0.75 4.34 3.66 3he1C1 ALA 2 HB3 0.02 -0.03 0.03 -0.04 1.41 1.39 3he1C1 THR 3 H 0.03 0.09 -0.03 -0.55 8.28 7.82 3he1C1 THR 3 HA 0.13 0.23 0.74 -0.75 4.39 4.73 3he1C1 THR 3 HB 0.13 0.08 0.26 -0.04 4.32 4.75 3he1C1 THR 3 HG23 0.05 -0.06 -0.04 -0.04 1.22 1.14 3he1C1 PRO 4 HA -0.16 0.14 0.57 -0.51 4.44 4.49 3he1C1 PRO 4 HB2 -0.75 0.18 -0.03 -0.04 2.28 1.64 3he1C1 PRO 4 HB3 -0.33 0.01 0.06 -0.04 2.02 1.71 3he1C1 PRO 4 HG2 -0.18 0.00 -0.12 -0.04 2.03 1.69 3he1C1 PRO 4 HG3 -0.09 0.03 -0.09 -0.04 2.03 1.83 3he1C1 PRO 4 HD2 0.08 -0.01 -0.10 -0.04 3.68 3.61 3he1C1 PRO 4 HD3 0.04 0.26 -1.09 -0.04 3.65 2.82 3he1C1 ALA 5 H -0.43 0.51 0.35 -0.55 8.40 8.29 3he1C1 ALA 5 HA -0.26 0.25 0.94 -0.75 4.34 4.51 3he1C1 ALA 5 HB3 -0.80 -0.03 0.09 -0.04 1.41 0.63 3he1C1 TYR 6 H -0.15 0.50 0.29 -0.55 8.29 8.39 3he1C1 TYR 6 HA -0.30 0.47 0.60 -0.75 4.56 4.57 3he1C1 TYR 6 HB2 -0.20 -0.05 0.09 -0.04 3.06 2.85 3he1C1 TYR 6 HB3 -0.22 -0.07 0.11 -0.04 2.98 2.76 3he1C1 TYR 6 HD2 -0.70 -0.05 -0.17 -0.04 7.15 6.19 3he1C1 TYR 6 HE2 -1.13 -0.03 -0.14 -0.04 6.85 5.51 3he1C1 SER 8 HA -0.00 -0.08 0.39 -0.75 4.49 4.05 3he1C1 SER 8 HB2 -0.01 -0.04 0.04 -0.04 3.95 3.91 3he1C1 SER 8 HB3 -0.01 0.01 0.06 -0.04 3.93 3.95 3he1C1 ILE 9 H 0.00 0.06 0.20 -0.55 8.25 7.97 3he1C1 ILE 9 HA -0.04 0.35 0.96 -0.75 4.18 4.70 3he1C1 ILE 9 HB 0.03 -0.14 0.05 -0.04 1.89 1.78 3he1C1 ILE 9 HG12 -0.07 0.10 0.04 -0.04 1.49 1.52 3he1C1 ILE 9 HG13 -0.00 -0.01 -0.44 -0.04 1.21 0.72 3he1C1 ILE 9 HG23 0.04 -0.01 -0.18 -0.04 0.93 0.74 3he1C1 ILE 9 HD13 0.17 -0.01 -0.13 -0.04 0.88 0.87 3he1C1 THR 10 H -0.02 0.69 0.27 -0.55 8.28 8.67 3he1C1 THR 10 HA 0.00 0.25 1.06 -0.75 4.39 4.95 3he1C1 THR 10 HB -0.02 -0.06 0.13 -0.04 4.32 4.33 3he1C1 THR 10 HG23 -0.01 -0.03 -0.27 -0.04 1.22 0.88 3he1C1 GLY 11 H 0.01 1.04 0.28 -0.55 8.43 9.21 3he1C1 GLY 11 HA2 0.01 0.14 0.89 -0.51 4.01 4.54 3he1C1 GLY 11 HA3 0.01 -0.04 0.32 -0.51 4.01 3.79 3he1C1 THR 12 H 0.00 0.63 0.35 -0.55 8.28 8.72 3he1C1 THR 12 HA -0.00 0.08 0.47 -0.75 4.39 4.18 3he1C1 THR 12 HB -0.01 0.03 0.06 -0.04 4.32 4.36 3he1C1 THR 12 HG23 -0.01 -0.01 0.04 -0.04 1.22 1.20 3he1C1 LYS 13 H 0.00 -0.01 -0.14 -0.55 8.42 7.72 3he1C1 LYS 13 HA -0.00 0.22 0.82 -0.75 4.32 4.60 3he1C1 LYS 13 HB2 -0.00 -0.08 0.11 -0.04 1.87 1.86 3he1C1 LYS 13 HB3 -0.00 0.05 -0.03 -0.04 1.79 1.77 3he1C1 LYS 13 HG2 -0.00 0.04 0.00 -0.04 1.46 1.46 3he1C1 LYS 13 HG3 -0.00 0.05 -0.02 -0.04 1.46 1.44 3he1C1 LYS 13 HD2 -0.00 -0.05 0.03 -0.04 1.69 1.63 3he1C1 LYS 13 HD3 -0.01 0.10 -0.01 -0.04 1.68 1.71 3he1C1 LYS 13 HE2 -0.01 0.06 -0.06 -0.04 2.99 2.95 3he1C1 LYS 13 HE3 -0.00 -0.17 -0.05 -0.04 2.99 2.73 3he1C1 GLN 14 H 0.00 -0.06 -0.08 -0.55 8.47 7.79 3he1C1 GLN 14 HA 0.00 0.20 0.31 -0.75 4.36 4.12 3he1C1 GLN 14 HB2 0.01 -0.05 -0.05 -0.04 2.15 2.02 3he1C1 GLN 14 HB3 0.01 0.05 0.01 -0.04 2.02 2.05 3he1C1 GLN 14 HG2 0.00 0.06 -0.10 -0.04 2.40 2.32 3he1C1 GLN 14 HG3 0.00 -0.09 -0.03 -0.04 2.39 2.23 3he1C1 GLN 14 HE21 0.01 0.40 0.08 -0.04 6.97 7.41 3he1C1 GLN 14 HE22 0.01 -0.09 -0.03 -0.04 7.69 7.53 3he1C1 GLY 15 H 0.00 0.40 -0.29 -0.55 8.43 7.99 3he1C1 GLY 15 HA2 0.00 0.08 0.30 -0.51 4.01 3.88 3he1C1 GLY 15 HA3 0.00 0.08 0.57 -0.51 4.01 4.16 3he1C1 LEU 16 H 0.00 0.18 0.21 -0.55 8.37 8.22 3he1C1 LEU 16 HA 0.01 0.21 0.86 -0.75 4.35 4.67 3he1C1 LEU 16 HB2 0.00 0.01 0.14 -0.04 1.64 1.76 3he1C1 LEU 16 HB3 0.01 0.01 0.27 -0.04 1.64 1.88 3he1C1 LEU 16 HG 0.02 -0.21 -0.09 -0.04 1.64 1.32 3he1C1 LEU 16 HD13 0.00 0.13 0.03 -0.04 0.93 1.06 3he1C1 LEU 16 HD23 0.01 0.02 0.03 -0.04 0.89 0.91 3he1C1 ILE 17 H 0.01 0.55 0.31 -0.55 8.25 8.58 3he1C1 ILE 17 HA 0.02 0.16 0.26 -0.75 4.18 3.87 3he1C1 ILE 17 HB 0.03 -0.01 0.01 -0.04 1.89 1.87 3he1C1 ILE 17 HG12 0.02 0.04 -0.11 -0.04 1.49 1.40 3he1C1 ILE 17 HG13 0.02 0.04 -0.25 -0.04 1.21 0.98 3he1C1 ILE 17 HG23 0.03 -0.01 -0.13 -0.04 0.93 0.78 3he1C1 ILE 17 HD13 0.03 -0.03 -0.13 -0.04 0.88 0.71 3he1C1 THR 18 H 0.02 0.14 -0.11 -0.55 8.28 7.78 3he1C1 THR 18 HA 0.05 0.13 0.50 -0.75 4.39 4.32 3he1C1 THR 18 HB 0.05 -0.06 -0.21 -0.04 4.32 4.06 3he1C1 THR 18 HG23 0.03 0.02 -0.09 -0.04 1.22 1.14 3he1C1 ALA 19 H 0.03 0.30 -0.49 -0.55 8.40 7.68 3he1C1 ALA 19 HA 0.03 -0.07 0.41 -0.75 4.34 3.96 3he1C1 ALA 19 HB3 0.02 0.01 0.11 -0.04 1.41 1.50 3he1C1 GLY 20 H 0.05 0.07 0.31 -0.55 8.43 8.31 3he1C1 GLY 20 HA2 0.05 0.00 0.39 -0.51 4.01 3.94 3he1C1 GLY 20 HA3 0.03 -0.01 0.44 -0.51 4.01 3.95 3he1C1 ALA 21 H 0.09 0.52 -0.12 -0.55 8.40 8.35 3he1C1 ALA 21 HA 0.08 0.02 0.68 -0.75 4.34 4.37 3he1C1 ALA 21 HB3 0.09 0.01 -0.08 -0.04 1.41 1.39 3he1C1 PHE 22 H 0.23 0.30 -0.03 -0.55 8.34 8.28 3he1C1 PHE 22 HA 0.13 0.16 0.87 -0.75 4.62 5.03 3he1C1 PHE 22 HB2 0.12 0.21 0.06 -0.04 3.15 3.50 3he1C1 PHE 22 HB3 0.10 0.00 0.04 -0.04 3.06 3.17 3he1C1 PHE 22 HD2 0.08 -0.06 0.01 -0.04 7.28 7.27 3he1C1 PHE 22 HE2 0.07 0.04 -0.01 -0.04 7.38 7.44 3he1C1 PHE 22 HZ 0.12 0.18 0.00 -0.04 7.32 7.58 3he1C1 THR 23 H 0.01 0.23 -0.14 -0.55 8.28 7.83 3he1C1 THR 23 HA -0.10 0.19 0.75 -0.75 4.39 4.48 3he1C1 THR 23 HB -0.18 -0.11 0.15 -0.04 4.32 4.14 3he1C1 THR 23 HG23 0.02 0.01 -0.14 -0.04 1.22 1.07 3he1C1 GLU 24 H -0.64 0.18 0.14 -0.55 8.60 7.73 3he1C1 GLU 24 HA -0.20 0.24 0.52 -0.75 4.29 4.09 3he1C1 GLU 24 HB2 -0.28 -0.06 0.14 -0.04 2.09 1.86 3he1C1 GLU 24 HB3 -0.17 0.06 -0.01 -0.04 1.99 1.83 3he1C1 GLU 24 HG2 -0.27 0.12 0.03 -0.04 2.34 2.18 3he1C1 GLU 24 HG3 -1.01 -0.06 0.07 -0.04 2.34 1.30 3he1C1 ASP 25 H -0.14 0.07 -0.04 -0.55 8.40 7.75 3he1C1 ASP 25 HA -0.04 0.10 0.45 -0.75 4.63 4.38 3he1C1 ASP 25 HB2 -0.05 -0.03 0.09 -0.04 2.71 2.69 3he1C1 ASP 25 HB3 -0.02 0.08 -0.01 -0.04 2.70 2.70 3he1C1 SER 26 H -0.04 -0.04 -0.33 -0.55 8.46 7.51 3he1C1 SER 26 HA 0.03 0.09 0.40 -0.75 4.49 4.26 3he1C1 SER 26 HB2 0.04 0.11 0.19 -0.04 3.95 4.24 3he1C1 SER 26 HB3 0.04 -0.21 0.04 -0.04 3.93 3.77 3he1C1 VAL 27 H -0.01 0.50 0.05 -0.55 8.24 8.23 3he1C1 VAL 27 HA 0.10 0.29 1.05 -0.75 4.13 4.81 3he1C1 VAL 27 HB 0.15 -0.04 0.04 -0.04 2.12 2.24 3he1C1 VAL 27 HG13 0.30 0.02 -0.02 -0.04 0.97 1.23 3he1C1 VAL 27 HG23 -0.25 0.07 -0.20 -0.04 0.95 0.52 3he1C1 GLY 28 H -0.03 0.33 0.06 -0.55 8.43 8.26 3he1C1 GLY 28 HA2 -0.03 0.14 0.42 -0.51 4.01 4.03 3he1C1 GLY 28 HA3 -0.00 0.03 0.51 -0.51 4.01 4.04 3he1C1 ASN 29 H -0.01 0.18 0.23 -0.55 8.53 8.39 3he1C1 ASN 29 HA 0.01 0.05 0.31 -0.75 4.76 4.38 3he1C1 ASN 29 HB2 -0.02 -0.04 0.16 -0.04 2.88 2.94 3he1C1 ASN 29 HB3 -0.04 0.05 0.06 -0.04 2.79 2.83 3he1C1 ASN 29 HD21 -0.02 -0.01 0.03 -0.04 7.03 6.99 3he1C1 ASN 29 HD22 -0.05 0.01 0.02 -0.04 7.74 7.68 3he1C1 THR 30 H 0.03 0.24 -0.66 -0.55 8.28 7.34 3he1C1 THR 30 HA 0.08 0.10 0.41 -0.75 4.39 4.24 3he1C1 THR 30 HB 0.17 0.01 -0.07 -0.04 4.32 4.39 3he1C1 THR 30 HG23 0.59 -0.01 0.03 -0.04 1.22 1.79 3he1C1 TYR 31 H 0.07 0.33 -0.52 -0.55 8.29 7.61 3he1C1 TYR 31 HA -0.64 0.00 0.09 -0.75 4.56 3.27 3he1C1 TYR 31 HB2 -0.26 -0.04 -0.31 -0.04 3.06 2.42 3he1C1 TYR 31 HB3 -0.13 0.07 0.00 -0.04 2.98 2.88 3he1C1 TYR 31 HD2 -0.26 0.06 -0.29 -0.04 7.15 6.61 3he1C1 TYR 31 HE2 -0.07 0.04 -0.02 -0.04 6.85 6.76 3he1C1 GLN 32 H -0.44 0.25 0.15 -0.55 8.47 7.88 3he1C1 GLN 32 HA -0.38 0.09 0.59 -0.75 4.36 3.91 3he1C1 GLN 32 HB2 0.03 0.08 0.05 -0.04 2.15 2.26 3he1C1 GLN 32 HB3 0.18 0.01 0.07 -0.04 2.02 2.25 3he1C1 GLN 32 HG2 -0.06 0.20 -0.12 -0.04 2.40 2.37 3he1C1 GLN 32 HG3 -0.05 -0.07 0.07 -0.04 2.39 2.30 3he1C1 GLN 32 HE21 0.07 0.01 -0.06 -0.04 6.97 6.95 3he1C1 GLN 32 HE22 0.12 -0.02 -0.11 -0.04 7.69 7.64 3he1C1 GLU 33 H -0.37 0.12 0.07 -0.55 8.60 7.88 3he1C1 GLU 33 HA -0.30 0.02 0.45 -0.75 4.29 3.70 3he1C1 GLU 33 HB2 -0.00 -0.04 0.11 -0.04 2.09 2.11 3he1C1 GLU 33 HB3 0.01 0.01 0.10 -0.04 1.99 2.06 3he1C1 GLU 33 HG2 -0.10 0.00 0.10 -0.04 2.34 2.30 3he1C1 GLU 33 HG3 -0.07 0.05 -0.13 -0.04 2.34 2.15 3he1C1 GLY 34 H -0.06 0.04 0.20 -0.55 8.43 8.06 3he1C1 GLY 34 HA2 -0.21 -0.02 0.34 -0.51 4.01 3.62 3he1C1 GLY 34 HA3 -0.35 0.27 0.73 -0.51 4.01 4.15 3he1C1 HIS 35 H 0.00 0.18 -0.03 -0.55 8.41 8.02 3he1C1 HIS 35 HA -0.15 0.15 0.75 -0.75 4.63 4.61 3he1C1 HIS 35 HB2 -0.49 0.11 -0.00 -0.04 3.26 2.84 3he1C1 HIS 35 HB3 -0.59 -0.04 0.14 -0.04 3.20 2.66 3he1C1 HIS 35 HD2 -0.37 -0.06 -0.01 -0.04 6.97 6.48 3he1C1 HIS 35 HE1 -0.48 0.01 -0.12 -0.04 7.75 7.11 3he1C1 GLU 36 H 0.04 0.11 0.04 -0.55 8.60 8.25 3he1C1 GLU 36 HA 0.22 0.41 0.21 -0.75 4.29 4.38 3he1C1 GLU 36 HB2 0.05 0.00 0.10 -0.04 2.09 2.21 3he1C1 GLU 36 HB3 0.08 -0.03 0.07 -0.04 1.99 2.06 3he1C1 GLU 36 HG2 0.10 -0.00 0.08 -0.04 2.34 2.48 3he1C1 GLU 36 HG3 0.26 0.24 0.14 -0.04 2.34 2.93 3he1C1 ASP 37 H 0.06 0.13 -0.31 -0.55 8.40 7.73 3he1C1 ASP 37 HA 0.06 -0.02 0.99 -0.75 4.63 4.90 3he1C1 ASP 37 HB2 0.02 0.06 0.03 -0.04 2.71 2.78 3he1C1 ASP 37 HB3 0.02 0.00 0.12 -0.04 2.70 2.80 3he1C1 GLN 38 H 0.11 0.40 -0.13 -0.55 8.47 8.31 3he1C1 GLN 38 HA 0.04 0.10 0.86 -0.75 4.36 4.61 3he1C1 GLN 38 HB2 0.05 0.10 0.09 -0.04 2.15 2.35 3he1C1 GLN 38 HB3 0.05 0.02 0.25 -0.04 2.02 2.30 3he1C1 GLN 38 HG2 0.02 0.23 -0.04 -0.04 2.40 2.57 3he1C1 GLN 38 HG3 0.03 -0.16 -0.37 -0.04 2.39 1.85 3he1C1 GLN 38 HE21 0.08 -0.02 -0.04 -0.04 6.97 6.96 3he1C1 GLN 38 HE22 0.01 0.17 -0.23 -0.04 7.69 7.60 3he1C1 VAL 39 H 0.02 0.24 0.15 -0.55 8.24 8.10 3he1C1 VAL 39 HA 0.10 0.27 0.67 -0.75 4.13 4.42 3he1C1 VAL 39 HB 0.04 0.05 0.07 -0.04 2.12 2.24 3he1C1 VAL 39 HG13 0.07 -0.02 -0.16 -0.04 0.97 0.82 3he1C1 VAL 39 HG23 0.00 0.02 -0.03 -0.04 0.95 0.90 3he1C1 VAL 41 HA -0.17 -0.06 0.39 -0.75 4.13 3.53 3he1C1 VAL 41 HB -0.36 -0.07 0.14 -0.04 2.12 1.79 3he1C1 VAL 41 HG13 -0.13 -0.06 -0.00 -0.04 0.97 0.74 3he1C1 VAL 41 HG23 -0.14 0.01 -0.23 -0.04 0.95 0.54 3he1C1 GLN 42 H -0.12 0.60 0.33 -0.55 8.47 8.73 3he1C1 GLN 42 HA -0.17 0.17 0.79 -0.75 4.36 4.40 3he1C1 GLN 42 HB2 -0.13 -0.05 -0.11 -0.04 2.15 1.83 3he1C1 GLN 42 HB3 -0.16 -0.00 0.11 -0.04 2.02 1.93 3he1C1 GLN 42 HG2 -0.33 0.03 -0.18 -0.04 2.40 1.87 3he1C1 GLN 42 HG3 -0.37 -0.06 -0.08 -0.04 2.39 1.85 3he1C1 GLN 42 HE21 -0.54 -0.00 0.00 -0.04 6.97 6.39 3he1C1 GLN 42 HE22 -0.36 0.00 -0.02 -0.04 7.69 7.27 3he1C1 GLY 43 H -0.04 0.25 0.15 -0.55 8.43 8.25 3he1C1 GLY 43 HA2 0.08 0.18 0.67 -0.51 4.01 4.43 3he1C1 GLY 43 HA3 0.05 -0.02 0.25 -0.51 4.01 3.79 3he1C1 PHE 44 H 0.19 0.26 0.11 -0.55 8.34 8.34 3he1C1 PHE 44 HA 0.08 0.37 0.67 -0.75 4.62 4.99 3he1C1 PHE 44 HB2 0.02 0.15 -0.01 -0.04 3.15 3.27 3he1C1 PHE 44 HB3 0.31 -0.03 -0.07 -0.04 3.06 3.23 3he1C1 PHE 44 HD2 0.18 0.01 -0.19 -0.04 7.28 7.24 3he1C1 PHE 44 HE2 0.25 -0.03 -0.13 -0.04 7.38 7.42 3he1C1 PHE 44 HZ 0.38 -0.04 -0.12 -0.04 7.32 7.50 3he1C1 ASN 45 H -0.50 0.52 0.35 -0.55 8.53 8.35 3he1C1 ASN 45 HA 0.05 0.10 0.67 -0.75 4.76 4.82 3he1C1 ASN 45 HB2 0.01 0.03 -0.13 -0.04 2.88 2.75 3he1C1 ASN 45 HB3 -0.07 -0.03 0.04 -0.04 2.79 2.69 3he1C1 ASN 45 HD21 0.03 -0.02 0.00 -0.04 7.03 7.01 3he1C1 ASN 45 HD22 0.06 0.07 0.11 -0.04 7.74 7.94 3he1C1 HIS 46 H 0.08 0.33 0.19 -0.55 8.41 8.47 3he1C1 HIS 46 HA -0.01 0.26 0.52 -0.75 4.63 4.66 3he1C1 HIS 46 HB2 -0.20 0.03 -0.12 -0.04 3.26 2.94 3he1C1 HIS 46 HB3 0.23 -0.04 -0.12 -0.04 3.20 3.23 3he1C1 HIS 46 HD2 0.21 0.29 -0.20 -0.04 6.97 7.23 3he1C1 HIS 46 HE1 0.53 -0.04 -0.15 -0.04 7.75 8.05 3he1C1 GLU 47 H -0.46 0.32 0.11 -0.55 8.60 8.02 3he1C1 GLU 47 HA -0.26 0.11 0.76 -0.75 4.29 4.15 3he1C1 GLU 47 HB2 -0.07 0.04 -0.33 -0.04 2.09 1.68 3he1C1 GLU 47 HB3 -0.09 -0.01 -0.05 -0.04 1.99 1.79 3he1C1 GLU 47 HG2 -0.11 -0.01 -0.34 -0.04 2.34 1.84 3he1C1 GLU 47 HG3 -0.12 0.02 0.02 -0.04 2.34 2.21 3he1C1 VAL 48 H -0.25 0.23 0.12 -0.55 8.24 7.79 3he1C1 VAL 48 HA -0.28 0.31 0.92 -0.75 4.13 4.33 3he1C1 VAL 48 HB -0.24 -0.02 0.07 -0.04 2.12 1.89 3he1C1 VAL 48 HG13 -0.24 0.00 -0.24 -0.04 0.97 0.46 3he1C1 VAL 48 HG23 -0.41 -0.02 -0.16 -0.04 0.95 0.32 3he1C1 ILE 49 H -0.14 0.60 0.23 -0.55 8.25 8.39 3he1C1 ILE 49 HA -0.09 0.19 1.00 -0.75 4.18 4.53 3he1C1 ILE 49 HB -0.08 -0.01 -0.16 -0.04 1.89 1.60 3he1C1 ILE 49 HG12 -0.05 -0.04 -0.55 -0.04 1.49 0.82 3he1C1 ILE 49 HG13 -0.05 -0.11 0.04 -0.04 1.21 1.05 3he1C1 ILE 49 HG23 -0.07 0.03 -0.07 -0.04 0.93 0.77 3he1C1 ILE 49 HD13 -0.04 -0.01 -0.08 -0.04 0.88 0.72 3he1C1 ILE 50 H -0.05 0.17 0.07 -0.55 8.25 7.89 3he1C1 ILE 50 HA -0.03 0.23 0.28 -0.75 4.18 3.90 3he1C1 ILE 50 HB -0.03 -0.06 0.12 -0.04 1.89 1.87 3he1C1 ILE 50 HG12 -0.02 -0.02 -0.05 -0.04 1.49 1.36 3he1C1 ILE 50 HG13 -0.02 0.12 -0.17 -0.04 1.21 1.09 3he1C1 ILE 50 HG23 -0.02 0.04 -0.07 -0.04 0.93 0.84 3he1C1 ILE 50 HD13 -0.05 -0.05 -0.23 -0.04 0.88 0.51 3he1C1 PRO 51 HA -0.02 0.09 0.12 -0.51 4.44 4.11 3he1C1 PRO 51 HB2 -0.01 0.02 0.06 -0.04 2.28 2.30 3he1C1 PRO 51 HB3 -0.02 0.02 0.03 -0.04 2.02 2.02 3he1C1 PRO 51 HG2 -0.02 0.07 -0.00 -0.04 2.03 2.04 3he1C1 PRO 51 HG3 -0.03 0.05 -0.02 -0.04 2.03 1.98 3he1C1 PRO 51 HD2 -0.02 0.12 1.30 -0.04 3.68 5.04 3he1C1 PRO 51 HD3 -0.03 0.28 0.36 -0.04 3.65 4.22 3he1C1 ARG 63 HA -0.02 0.09 0.36 -0.75 4.34 4.01 3he1C1 ARG 63 HB2 -0.01 -0.02 -0.06 -0.04 1.90 1.76 3he1C1 ARG 63 HB3 0.02 -0.05 0.02 -0.04 1.80 1.75 3he1C1 ARG 63 HG2 0.13 -0.02 -0.31 -0.04 1.67 1.43 3he1C1 ARG 63 HG3 0.14 -0.03 -0.10 -0.04 1.67 1.63 3he1C1 ARG 63 HD2 0.07 -0.02 0.01 -0.04 3.22 3.24 3he1C1 ARG 63 HD3 0.05 -0.01 0.05 -0.04 3.22 3.27 3he1C1 VAL 64 H -0.07 0.38 0.21 -0.55 8.24 8.22 3he1C1 VAL 64 HA -0.15 0.25 0.96 -0.75 4.13 4.44 3he1C1 VAL 64 HB -0.09 -0.10 0.12 -0.04 2.12 2.02 3he1C1 VAL 64 HG13 -0.14 0.01 -0.08 -0.04 0.97 0.73 3he1C1 VAL 64 HG23 -0.05 -0.01 -0.17 -0.04 0.95 0.67 3he1C1 HIS 65 H -0.35 0.11 0.26 -0.55 8.41 7.89 3he1C1 HIS 65 HA -0.21 0.06 0.85 -0.75 4.63 4.58 3he1C1 HIS 65 HB2 -1.47 -0.07 0.16 -0.04 3.26 1.85 3he1C1 HIS 65 HB3 -0.27 0.11 0.03 -0.04 3.20 3.03 3he1C1 HIS 65 HD2 -0.11 -0.02 -0.10 -0.04 6.97 6.69 3he1C1 HIS 65 HE1 0.46 -0.02 -0.24 -0.04 7.75 7.91 3he1C1 LYS 66 H -0.08 0.45 0.38 -0.55 8.42 8.62 3he1C1 LYS 66 HA -0.00 0.17 0.82 -0.75 4.32 4.56 3he1C1 LYS 66 HB2 0.06 -0.15 0.12 -0.04 1.87 1.86 3he1C1 LYS 66 HB3 0.10 0.00 0.10 -0.04 1.79 1.95 3he1C1 LYS 66 HG2 -0.10 0.18 -0.05 -0.04 1.46 1.45 3he1C1 LYS 66 HG3 -0.02 -0.09 -0.04 -0.04 1.46 1.26 3he1C1 LYS 66 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 3he1C1 LYS 66 HD3 -0.11 0.15 -0.40 -0.04 1.68 1.28 3he1C1 LYS 66 HE2 -0.06 -0.04 -0.12 -0.04 2.99 2.73 3he1C1 LYS 66 HE3 -0.02 -0.05 -0.06 -0.04 2.99 2.82 3he1C1 PRO 67 HA 0.59 0.11 0.50 -0.51 4.44 5.13 3he1C1 PRO 67 HB2 0.26 -0.04 -0.11 -0.04 2.28 2.35 3he1C1 PRO 67 HB3 0.26 0.02 -0.17 -0.04 2.02 2.09 3he1C1 PRO 67 HG2 0.23 0.00 -0.02 -0.04 2.03 2.20 3he1C1 PRO 67 HG3 0.35 0.04 -0.01 -0.04 2.03 2.37 3he1C1 PRO 67 HD2 0.22 0.06 0.14 -0.04 3.68 4.06 3he1C1 PRO 67 HD3 0.33 0.17 0.18 -0.04 3.65 4.29 3he1C1 VAL 68 H 0.43 0.37 0.34 -0.55 8.24 8.84 3he1C1 VAL 68 HA 0.04 0.21 0.93 -0.75 4.13 4.55 3he1C1 VAL 68 HB 0.19 -0.06 0.15 -0.04 2.12 2.36 3he1C1 VAL 68 HG13 -0.09 -0.01 -0.16 -0.04 0.97 0.66 3he1C1 VAL 68 HG23 -0.26 -0.00 0.01 -0.04 0.95 0.65 3he1C1 VAL 69 H -0.24 0.65 0.35 -0.55 8.24 8.44 3he1C1 VAL 69 HA -0.24 0.27 1.08 -0.75 4.13 4.49 3he1C1 VAL 69 HB -0.19 -0.11 0.16 -0.04 2.12 1.94 3he1C1 VAL 69 HG13 -0.64 0.00 -0.19 -0.04 0.97 0.10 3he1C1 VAL 69 HG23 -0.13 0.05 -0.21 -0.04 0.95 0.61 3he1C1 ILE 70 H 0.05 0.46 0.25 -0.55 8.25 8.45 3he1C1 ILE 70 HA 0.06 0.30 0.79 -0.75 4.18 4.58 3he1C1 ILE 70 HB 0.07 0.07 0.13 -0.04 1.89 2.12 3he1C1 ILE 70 HG12 0.33 -0.01 -0.09 -0.04 1.49 1.68 3he1C1 ILE 70 HG13 0.28 0.06 0.07 -0.04 1.21 1.58 3he1C1 ILE 70 HG23 0.20 -0.00 -0.09 -0.04 0.93 0.99 3he1C1 ILE 70 HD13 0.09 -0.01 -0.30 -0.04 0.88 0.62 3he1C1 THR 71 H 0.03 0.38 0.23 -0.55 8.28 8.37 3he1C1 THR 71 HA 0.05 0.26 0.83 -0.75 4.39 4.77 3he1C1 THR 71 HB 0.03 -0.05 -0.15 -0.04 4.32 4.11 3he1C1 THR 71 HG23 0.05 0.01 -0.18 -0.04 1.22 1.06 3he1C1 LYS 72 H 0.02 0.73 0.33 -0.55 8.42 8.95 3he1C1 LYS 72 HA -0.06 0.09 0.66 -0.75 4.32 4.26 3he1C1 LYS 72 HB2 0.02 -0.02 0.19 -0.04 1.87 2.02 3he1C1 LYS 72 HB3 -0.01 0.04 -0.03 -0.04 1.79 1.74 3he1C1 LYS 72 HG2 0.03 0.05 -0.09 -0.04 1.46 1.41 3he1C1 LYS 72 HG3 0.04 0.07 -0.19 -0.04 1.46 1.34 3he1C1 LYS 72 HD2 0.04 0.00 -0.14 -0.04 1.69 1.56 3he1C1 LYS 72 HD3 0.04 -0.06 -0.16 -0.04 1.68 1.45 3he1C1 LYS 72 HE2 0.05 0.05 -0.01 -0.04 2.99 3.04 3he1C1 LYS 72 HE3 0.05 -0.10 -0.10 -0.04 2.99 2.80 3he1C1 VAL 73 H 0.05 0.12 0.17 -0.55 8.24 8.03 3he1C1 VAL 73 HA 0.13 0.26 1.13 -0.75 4.13 4.90 3he1C1 VAL 73 HB 0.17 0.06 0.25 -0.04 2.12 2.55 3he1C1 VAL 73 HG13 0.13 -0.01 -0.07 -0.04 0.97 0.98 3he1C1 VAL 73 HG23 0.17 -0.00 -0.02 -0.04 0.95 1.06 3he1C1 PHE 74 H 0.50 0.40 0.13 -0.55 8.34 8.81 3he1C1 PHE 74 HA 0.04 -0.05 0.46 -0.75 4.62 4.32 3he1C1 PHE 74 HB2 0.12 -0.00 0.14 -0.04 3.15 3.37 3he1C1 PHE 74 HB3 0.05 0.01 0.01 -0.04 3.06 3.09 3he1C1 PHE 74 HD2 -0.00 -0.01 -0.18 -0.04 7.28 7.05 3he1C1 PHE 74 HE2 -0.07 0.21 -0.02 -0.04 7.38 7.45 3he1C1 PHE 74 HZ -0.04 -0.03 -0.04 -0.04 7.32 7.17 3he1C1 ASP 75 H 0.09 0.02 0.25 -0.55 8.40 8.21 3he1C1 ASP 75 HA 0.13 0.37 0.66 -0.75 4.63 5.04 3he1C1 ASP 75 HB2 0.13 -0.04 0.23 -0.04 2.71 2.99 3he1C1 ASP 75 HB3 0.16 0.18 -0.20 -0.04 2.70 2.79 3he1C1 LYS 76 H 0.08 0.26 0.24 -0.55 8.42 8.44 3he1C1 LYS 76 HA 0.04 0.11 0.42 -0.75 4.32 4.13 3he1C1 LYS 76 HB2 0.04 -0.00 0.14 -0.04 1.87 2.01 3he1C1 LYS 76 HB3 0.06 -0.01 0.19 -0.04 1.79 1.98 3he1C1 LYS 76 HG2 0.03 0.03 -0.32 -0.04 1.46 1.17 3he1C1 LYS 76 HG3 0.02 -0.04 0.03 -0.04 1.46 1.43 3he1C1 LYS 76 HD2 0.02 -0.05 -0.02 -0.04 1.69 1.60 3he1C1 LYS 76 HD3 0.04 0.09 -0.39 -0.04 1.68 1.37 3he1C1 LYS 76 HE2 0.02 0.05 -0.06 -0.04 2.99 2.96 3he1C1 LYS 76 HE3 0.01 -0.08 -0.02 -0.04 2.99 2.86 3he1C1 ALA 77 H 0.06 0.08 -0.13 -0.55 8.40 7.86 3he1C1 ALA 77 HA 0.03 0.19 0.49 -0.75 4.34 4.29 3he1C1 ALA 77 HB3 0.05 0.01 -0.03 -0.04 1.41 1.40 3he1C1 SER 78 H 0.02 0.18 -0.33 -0.55 8.46 7.78 3he1C1 SER 78 HA -0.04 0.00 0.24 -0.75 4.49 3.94 3he1C1 SER 78 HB2 -0.06 0.25 0.14 -0.04 3.95 4.25 3he1C1 SER 78 HB3 -0.18 0.00 -0.03 -0.04 3.93 3.68 3he1C1 PRO 79 HA -0.04 0.05 0.48 -0.51 4.44 4.41 3he1C1 PRO 79 HB2 -0.01 0.07 -0.03 -0.04 2.28 2.27 3he1C1 PRO 79 HB3 -0.02 0.01 0.08 -0.04 2.02 2.06 3he1C1 PRO 79 HG2 0.00 0.09 0.05 -0.04 2.03 2.13 3he1C1 PRO 79 HG3 -0.02 0.01 0.04 -0.04 2.03 2.02 3he1C1 PRO 79 HD2 0.00 0.38 -0.21 -0.04 3.68 3.81 3he1C1 PRO 79 HD3 -0.02 0.18 0.09 -0.04 3.65 3.86 3he1C1 LEU 80 H -0.01 0.37 -0.48 -0.55 8.37 7.71 3he1C1 LEU 80 HA -0.00 0.03 0.40 -0.75 4.35 4.03 3he1C1 LEU 80 HB2 0.01 0.17 0.19 -0.04 1.64 1.98 3he1C1 LEU 80 HB3 0.01 -0.09 0.06 -0.04 1.64 1.57 3he1C1 LEU 80 HG 0.01 0.12 0.12 -0.04 1.64 1.85 3he1C1 LEU 80 HD13 0.02 0.01 0.03 -0.04 0.93 0.95 3he1C1 LEU 80 HD23 0.00 -0.03 -0.05 -0.04 0.89 0.77 3he1C1 LEU 81 H -0.01 0.54 -0.03 -0.55 8.37 8.32 3he1C1 LEU 81 HA 0.01 0.02 0.42 -0.75 4.35 4.05 3he1C1 LEU 81 HB2 -0.02 0.09 -0.00 -0.04 1.64 1.67 3he1C1 LEU 81 HB3 -0.02 -0.03 -0.06 -0.04 1.64 1.49 3he1C1 LEU 81 HG 0.02 0.11 -0.11 -0.04 1.64 1.63 3he1C1 LEU 81 HD13 0.03 -0.01 -0.22 -0.04 0.93 0.69 3he1C1 LEU 81 HD23 0.09 -0.01 -0.11 -0.04 0.89 0.81 3he1C1 LEU 82 H -0.04 0.51 -0.19 -0.55 8.37 8.11 3he1C1 LEU 82 HA -0.05 0.02 0.46 -0.75 4.35 4.03 3he1C1 LEU 82 HB2 -0.04 0.13 0.13 -0.04 1.64 1.81 3he1C1 LEU 82 HB3 -0.04 -0.02 0.00 -0.04 1.64 1.54 3he1C1 LEU 82 HG -0.07 0.03 0.03 -0.04 1.64 1.58 3he1C1 LEU 82 HD13 -0.11 -0.01 -0.10 -0.04 0.93 0.68 3he1C1 LEU 82 HD23 -0.07 -0.01 -0.04 -0.04 0.89 0.73 3he1C1 ALA 83 H -0.02 0.44 -0.25 -0.55 8.40 8.02 3he1C1 ALA 83 HA -0.02 0.02 0.36 -0.75 4.34 3.95 3he1C1 ALA 83 HB3 -0.01 0.04 0.09 -0.04 1.41 1.49 3he1C1 ALA 84 H -0.01 0.47 -0.24 -0.55 8.40 8.07 3he1C1 ALA 84 HA -0.00 -0.06 0.44 -0.75 4.34 3.96 3he1C1 ALA 84 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 3he1C1 LEU 85 H -0.03 0.63 -0.15 -0.55 8.37 8.28 3he1C1 LEU 85 HA -0.04 0.08 0.35 -0.75 4.35 3.99 3he1C1 LEU 85 HB2 -0.06 0.06 0.11 -0.04 1.64 1.72 3he1C1 LEU 85 HB3 -0.04 0.07 0.17 -0.04 1.64 1.79 3he1C1 LEU 85 HG -0.08 -0.14 -0.30 -0.04 1.64 1.08 3he1C1 LEU 85 HD13 -0.06 -0.03 -0.09 -0.04 0.93 0.71 3he1C1 LEU 85 HD23 -0.05 0.07 -0.22 -0.04 0.89 0.64 3he1C1 THR 86 H -0.03 0.65 -0.06 -0.55 8.28 8.29 3he1C1 THR 86 HA -0.03 0.03 0.21 -0.75 4.39 3.85 3he1C1 THR 86 HB -0.02 -0.05 0.07 -0.04 4.32 4.28 3he1C1 THR 86 HG23 -0.03 0.01 0.03 -0.04 1.22 1.19 3he1C1 SER 87 H -0.02 0.38 -0.42 -0.55 8.46 7.86 3he1C1 SER 87 HA -0.02 0.12 0.77 -0.75 4.49 4.60 3he1C1 SER 87 HB2 -0.01 -0.08 0.11 -0.04 3.95 3.93 3he1C1 SER 87 HB3 -0.01 0.00 0.07 -0.04 3.93 3.95 3he1C1 GLY 88 H -0.02 0.53 -0.16 -0.55 8.43 8.24 3he1C1 GLY 88 HA2 -0.03 0.08 0.34 -0.51 4.01 3.89 3he1C1 GLY 88 HA3 -0.02 -0.00 0.53 -0.51 4.01 4.01 3he1C1 GLU 89 H -0.01 0.27 -0.08 -0.55 8.60 8.23 3he1C1 GLU 89 HA -0.01 0.02 0.43 -0.75 4.29 3.98 3he1C1 GLU 89 HB2 -0.00 0.05 0.07 -0.04 2.09 2.16 3he1C1 GLU 89 HB3 0.00 -0.03 0.14 -0.04 1.99 2.06 3he1C1 GLU 89 HG2 0.01 0.18 -0.27 -0.04 2.34 2.22 3he1C1 GLU 89 HG3 -0.00 -0.04 0.08 -0.04 2.34 2.34 3he1C1 ARG 90 H -0.01 0.08 0.22 -0.55 8.46 8.20 3he1C1 ARG 90 HA -0.00 0.28 0.70 -0.75 4.34 4.56 3he1C1 ARG 90 HB2 -0.02 0.09 0.07 -0.04 1.90 2.00 3he1C1 ARG 90 HB3 -0.01 -0.11 0.14 -0.04 1.80 1.78 3he1C1 ARG 90 HG2 -0.01 -0.14 -0.42 -0.04 1.67 1.06 3he1C1 ARG 90 HG3 -0.02 0.14 -0.20 -0.04 1.67 1.56 3he1C1 ARG 90 HD2 -0.02 -0.04 -0.05 -0.04 3.22 3.07 3he1C1 ARG 90 HD3 -0.03 0.06 -0.05 -0.04 3.22 3.16 3he1C1 LEU 91 H 0.02 1.16 0.31 -0.55 8.37 9.32 3he1C1 LEU 91 HA 0.01 -0.00 1.04 -0.75 4.35 4.65 3he1C1 LEU 91 HB2 0.03 -0.11 0.05 -0.04 1.64 1.57 3he1C1 LEU 91 HB3 0.01 0.04 -0.10 -0.04 1.64 1.55 3he1C1 LEU 91 HG 0.08 0.18 -0.13 -0.04 1.64 1.73 3he1C1 LEU 91 HD13 0.22 -0.02 -0.17 -0.04 0.93 0.92 3he1C1 LEU 91 HD23 0.04 -0.02 -0.25 -0.04 0.89 0.63 3he1C1 THR 92 H -0.01 0.19 0.20 -0.55 8.28 8.11 3he1C1 THR 92 HA -0.01 -0.01 0.40 -0.75 4.39 4.01 3he1C1 THR 92 HB -0.01 0.03 0.07 -0.04 4.32 4.36 3he1C1 THR 92 HG23 -0.02 0.00 -0.08 -0.04 1.22 1.09 3he1C1 LYS 93 H -0.03 0.29 -0.00 -0.55 8.42 8.12 3he1C1 LYS 93 HA -0.06 0.37 0.87 -0.75 4.32 4.74 3he1C1 LYS 93 HB2 -0.04 0.05 -0.13 -0.04 1.87 1.70 3he1C1 LYS 93 HB3 -0.04 -0.10 -0.01 -0.04 1.79 1.60 3he1C1 LYS 93 HG2 -0.06 -0.06 -0.30 -0.04 1.46 1.00 3he1C1 LYS 93 HG3 -0.08 0.16 -0.09 -0.04 1.46 1.41 3he1C1 LYS 93 HD2 -0.06 0.02 -0.12 -0.04 1.69 1.49 3he1C1 LYS 93 HD3 -0.05 0.00 -0.07 -0.04 1.68 1.52 3he1C1 LYS 93 HE2 -0.03 -0.04 -0.09 -0.04 2.99 2.78 3he1C1 LYS 93 HE3 -0.03 -0.01 -0.12 -0.04 2.99 2.79 3he1C1 VAL 94 H -0.13 0.52 0.27 -0.55 8.24 8.35 3he1C1 VAL 94 HA -0.14 0.26 0.93 -0.75 4.13 4.43 3he1C1 VAL 94 HB -0.33 -0.10 0.17 -0.04 2.12 1.82 3he1C1 VAL 94 HG13 -0.51 0.02 -0.13 -0.04 0.97 0.31 3he1C1 VAL 94 HG23 -0.30 -0.02 -0.12 -0.04 0.95 0.47 3he1C1 GLU 95 H -0.11 0.75 0.25 -0.55 8.60 8.95 3he1C1 GLU 95 HA -0.11 0.21 1.38 -0.75 4.29 5.02 3he1C1 GLU 95 HB2 -0.07 -0.09 -0.20 -0.04 2.09 1.69 3he1C1 GLU 95 HB3 -0.06 0.01 0.11 -0.04 1.99 2.00 3he1C1 GLU 95 HG2 -0.05 0.04 -0.32 -0.04 2.34 1.97 3he1C1 GLU 95 HG3 -0.05 0.02 -0.07 -0.04 2.34 2.20 3he1C1 ILE 96 H -0.09 0.85 0.42 -0.55 8.25 8.88 3he1C1 ILE 96 HA -0.22 0.29 0.75 -0.75 4.18 4.25 3he1C1 ILE 96 HB -0.08 -0.13 0.27 -0.04 1.89 1.91 3he1C1 ILE 96 HG12 -0.12 -0.05 -0.12 -0.04 1.49 1.16 3he1C1 ILE 96 HG13 0.05 -0.06 -0.06 -0.04 1.21 1.10 3he1C1 ILE 96 HG23 -0.92 -0.00 -0.14 -0.04 0.93 -0.17 3he1C1 ILE 96 HD13 -0.14 0.03 -0.15 -0.04 0.88 0.58 3he1C1 GLN 97 H -0.19 0.83 0.40 -0.55 8.47 8.96 3he1C1 GLN 97 HA -0.02 0.17 1.12 -0.75 4.36 4.88 3he1C1 GLN 97 HB2 -0.02 -0.01 0.20 -0.04 2.15 2.27 3he1C1 GLN 97 HB3 -0.74 -0.01 0.03 -0.04 2.02 1.26 3he1C1 GLN 97 HG2 -0.22 -0.00 -0.07 -0.04 2.40 2.07 3he1C1 GLN 97 HG3 -0.12 0.10 -0.11 -0.04 2.39 2.21 3he1C1 GLN 97 HE21 -0.04 -0.04 -0.05 -0.04 6.97 6.80 3he1C1 GLN 97 HE22 -0.05 -0.00 -0.08 -0.04 7.69 7.52 3he1C1 TRP 98 H 0.31 0.59 0.39 -0.55 7.97 8.72 3he1C1 TRP 98 HA 0.01 0.24 0.87 -0.75 4.62 4.99 3he1C1 TRP 98 HB2 -0.44 -0.20 0.21 -0.04 3.23 2.75 3he1C1 TRP 98 HB3 -0.18 0.10 0.01 -0.04 3.23 3.12 3he1C1 TRP 98 HD1 0.01 0.08 -0.36 -0.04 7.22 6.90 3he1C1 TRP 98 HE1 -0.06 -0.06 -0.08 -0.04 10.20 9.96 3he1C1 TRP 98 HE3 -0.08 0.11 -0.06 -0.04 7.59 7.52 3he1C1 TRP 98 HZ2 -1.55 -0.05 -0.09 -0.04 7.44 5.71 3he1C1 TRP 98 HZ3 -0.13 0.05 -0.09 -0.04 7.13 6.92 3he1C1 TRP 98 HH2 -0.83 -0.01 -0.10 -0.04 7.19 6.20 3he1C1 TYR 99 H 0.39 0.65 0.30 -0.55 8.29 9.08 3he1C1 TYR 99 HA 0.36 0.22 1.09 -0.75 4.56 5.48 3he1C1 TYR 99 HB2 0.10 0.18 0.00 -0.04 3.06 3.29 3he1C1 TYR 99 HB3 0.15 -0.01 -0.02 -0.04 2.98 3.05 3he1C1 TYR 99 HD2 0.11 0.06 -0.33 -0.04 7.15 6.95 3he1C1 TYR 99 HE2 0.08 -0.03 -0.15 -0.04 6.85 6.71 3he1C1 ARG 100 H 0.28 0.42 0.38 -0.55 8.46 8.99 3he1C1 ARG 100 HA 0.10 0.17 0.66 -0.75 4.34 4.52 3he1C1 ARG 100 HB2 -0.18 0.01 0.10 -0.04 1.90 1.79 3he1C1 ARG 100 HB3 -0.30 0.02 -0.20 -0.04 1.80 1.28 3he1C1 ARG 100 HG2 -0.12 0.00 -0.09 -0.04 1.67 1.43 3he1C1 ARG 100 HG3 -0.08 -0.02 -0.66 -0.04 1.67 0.87 3he1C1 ARG 100 HD2 -0.30 0.11 -0.11 -0.04 3.22 2.88 3he1C1 ARG 100 HD3 -1.07 -0.03 -0.10 -0.04 3.22 1.98 3he1C1 THR 101 H 0.01 0.15 0.11 -0.55 8.28 8.00 3he1C1 THR 101 HA 0.05 0.06 0.49 -0.75 4.39 4.24 3he1C1 THR 101 HB 0.00 -0.03 0.11 -0.04 4.32 4.36 3he1C1 THR 101 HG23 0.02 0.05 -0.21 -0.04 1.22 1.04 3he1C1 SER 102 H 0.04 0.67 0.12 -0.55 8.46 8.74 3he1C1 SER 102 HA -0.01 0.11 0.39 -0.75 4.49 4.23 3he1C1 SER 102 HB2 0.02 -0.08 0.15 -0.04 3.95 4.00 3he1C1 SER 102 HB3 0.04 0.27 0.12 -0.04 3.93 4.31 3he1C1 ALA 103 H 0.00 0.15 0.14 -0.55 8.40 8.15 3he1C1 ALA 103 HA -0.00 0.15 0.50 -0.75 4.34 4.24 3he1C1 ALA 103 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 3he1C1 ALA 104 H 0.01 0.03 -0.16 -0.55 8.40 7.74 3he1C1 ALA 104 HA 0.01 0.23 0.71 -0.75 4.34 4.54 3he1C1 ALA 104 HB3 0.02 0.01 0.08 -0.04 1.41 1.47 3he1C1 GLY 105 H 0.01 0.38 -0.67 -0.55 8.43 7.60 3he1C1 GLY 105 HA2 0.02 0.08 0.18 -0.51 4.01 3.78 3he1C1 GLY 105 HA3 0.02 0.10 0.33 -0.51 4.01 3.94 3he1C1 THR 106 H 0.03 -0.02 -0.20 -0.55 8.28 7.54 3he1C1 THR 106 HA 0.04 0.24 0.95 -0.75 4.39 4.87 3he1C1 THR 106 HB 0.05 -0.08 -0.06 -0.04 4.32 4.19 3he1C1 THR 106 HG23 0.06 0.07 -0.02 -0.04 1.22 1.28 3he1C1 GLN 107 H 0.08 0.14 0.16 -0.55 8.47 8.30 3he1C1 GLN 107 HA 0.13 0.26 0.59 -0.75 4.36 4.58 3he1C1 GLN 107 HB2 0.12 -0.07 0.13 -0.04 2.15 2.29 3he1C1 GLN 107 HB3 0.21 0.05 -0.01 -0.04 2.02 2.23 3he1C1 GLN 107 HG2 0.07 -0.10 0.07 -0.04 2.40 2.41 3he1C1 GLN 107 HG3 0.08 0.08 0.02 -0.04 2.39 2.53 3he1C1 GLN 107 HE21 0.11 0.03 -0.13 -0.04 6.97 6.95 3he1C1 GLN 107 HE22 0.15 -0.08 -0.06 -0.04 7.69 7.66 3he1C1 GLU 108 H 0.20 0.67 0.45 -0.55 8.60 9.37 3he1C1 GLU 108 HA 0.23 0.13 0.80 -0.75 4.29 4.70 3he1C1 GLU 108 HB2 0.10 0.03 0.02 -0.04 2.09 2.19 3he1C1 GLU 108 HB3 0.10 0.02 -0.16 -0.04 1.99 1.90 3he1C1 GLU 108 HG2 0.07 0.08 -0.04 -0.04 2.34 2.42 3he1C1 GLU 108 HG3 0.11 -0.03 -0.38 -0.04 2.34 2.00 3he1C1 HIS 109 H 0.15 0.13 0.13 -0.55 8.41 8.28 3he1C1 HIS 109 HA -0.62 0.34 0.86 -0.75 4.63 4.45 3he1C1 HIS 109 HB2 -0.54 0.02 0.06 -0.04 3.26 2.77 3he1C1 HIS 109 HB3 -0.10 -0.04 0.17 -0.04 3.20 3.18 3he1C1 HIS 109 HD2 -0.33 0.29 0.25 -0.04 6.97 7.13 3he1C1 HIS 109 HE1 -0.05 -0.03 -0.10 -0.04 7.75 7.53 3he1C1 TYR 110 H 0.05 0.52 0.36 -0.55 8.29 8.67 3he1C1 TYR 110 HA -0.25 0.18 1.02 -0.75 4.56 4.76 3he1C1 TYR 110 HB2 -0.21 -0.12 0.07 -0.04 3.06 2.75 3he1C1 TYR 110 HB3 -0.07 0.06 -0.17 -0.04 2.98 2.75 3he1C1 TYR 110 HD2 -0.18 0.01 -0.10 -0.04 7.15 6.83 3he1C1 TYR 110 HE2 -0.07 0.08 -0.23 -0.04 6.85 6.59 3he1C1 TYR 111 H -0.34 0.34 0.32 -0.55 8.29 8.06 3he1C1 TYR 111 HA -0.40 0.23 1.13 -0.75 4.56 4.77 3he1C1 TYR 111 HB2 -1.44 -0.05 -0.14 -0.04 3.06 1.39 3he1C1 TYR 111 HB3 -0.73 -0.01 0.04 -0.04 2.98 2.23 3he1C1 TYR 111 HD2 -0.64 -0.04 -0.07 -0.04 7.15 6.36 3he1C1 TYR 111 HE2 -0.05 -0.02 -0.12 -0.04 6.85 6.62 3he1C1 THR 112 H -0.46 0.74 0.41 -0.55 8.28 8.42 3he1C1 THR 112 HA 0.28 0.32 1.01 -0.75 4.39 5.25 3he1C1 THR 112 HB -0.06 -0.08 0.08 -0.04 4.32 4.23 3he1C1 THR 112 HG23 0.02 0.01 -0.18 -0.04 1.22 1.03 3he1C1 THR 113 H 0.28 0.62 0.34 -0.55 8.28 8.97 3he1C1 THR 113 HA -0.02 0.28 1.08 -0.75 4.39 4.97 3he1C1 THR 113 HB 0.28 -0.02 0.17 -0.04 4.32 4.71 3he1C1 THR 113 HG23 0.12 -0.01 -0.07 -0.04 1.22 1.22 3he1C1 VAL 114 H -0.26 0.44 0.31 -0.55 8.24 8.18 3he1C1 VAL 114 HA -0.14 0.31 1.23 -0.75 4.13 4.77 3he1C1 VAL 114 HB -0.16 -0.06 0.10 -0.04 2.12 1.96 3he1C1 VAL 114 HG13 -0.11 -0.00 -0.20 -0.04 0.97 0.62 3he1C1 VAL 114 HG23 -0.08 -0.02 -0.28 -0.04 0.95 0.54 3he1C1 LEU 115 H -0.20 0.67 0.40 -0.55 8.37 8.68 3he1C1 LEU 115 HA -0.32 0.28 1.10 -0.75 4.35 4.66 3he1C1 LEU 115 HB2 -0.20 -0.14 0.11 -0.04 1.64 1.38 3he1C1 LEU 115 HB3 -0.13 0.05 0.01 -0.04 1.64 1.53 3he1C1 LEU 115 HG -0.29 0.02 -0.03 -0.04 1.64 1.31 3he1C1 LEU 115 HD13 -0.17 -0.00 -0.10 -0.04 0.93 0.61 3he1C1 LEU 115 HD23 -0.65 0.01 -0.19 -0.04 0.89 0.01 3he1C1 GLU 116 H -0.08 0.53 0.30 -0.55 8.60 8.80 3he1C1 GLU 116 HA -0.05 0.33 1.09 -0.75 4.29 4.91 3he1C1 GLU 116 HB2 -0.03 -0.07 0.12 -0.04 2.09 2.07 3he1C1 GLU 116 HB3 -0.02 0.02 0.10 -0.04 1.99 2.05 3he1C1 GLU 116 HG2 -0.05 0.09 0.03 -0.04 2.34 2.36 3he1C1 GLU 116 HG3 -0.09 -0.03 -0.29 -0.04 2.34 1.89 3he1C1 ASP 117 H -0.02 0.56 0.23 -0.55 8.40 8.63 3he1C1 ASP 117 HA -0.01 0.09 0.27 -0.75 4.63 4.23 3he1C1 ASP 117 HB2 -0.01 -0.02 -0.00 -0.04 2.71 2.64 3he1C1 ASP 117 HB3 -0.02 0.01 0.12 -0.04 2.70 2.76 3he1C1 ALA 118 H 0.01 0.47 0.07 -0.55 8.40 8.39 3he1C1 ALA 118 HA 0.05 0.24 0.84 -0.75 4.34 4.72 3he1C1 ALA 118 HB3 0.09 -0.03 -0.02 -0.04 1.41 1.40 3he1C1 ILE 119 H 0.04 0.58 0.27 -0.55 8.25 8.60 3he1C1 ILE 119 HA 0.03 0.21 0.79 -0.75 4.18 4.45 3he1C1 ILE 119 HB -0.09 -0.09 0.03 -0.04 1.89 1.70 3he1C1 ILE 119 HG12 -0.05 0.09 -0.12 -0.04 1.49 1.37 3he1C1 ILE 119 HG13 -0.03 0.06 -0.21 -0.04 1.21 0.99 3he1C1 ILE 119 HG23 -0.05 0.02 -0.22 -0.04 0.93 0.64 3he1C1 ILE 119 HD13 -0.10 -0.01 -0.17 -0.04 0.88 0.56 3he1C1 ILE 120 H 0.02 0.20 0.05 -0.55 8.25 7.97 3he1C1 ILE 120 HA -0.17 0.21 0.84 -0.75 4.18 4.31 3he1C1 ILE 120 HB -0.06 0.01 0.06 -0.04 1.89 1.86 3he1C1 ILE 120 HG12 -0.25 0.02 -0.11 -0.04 1.49 1.11 3he1C1 ILE 120 HG13 0.09 -0.02 -0.06 -0.04 1.21 1.18 3he1C1 ILE 120 HG23 -0.19 -0.01 -0.14 -0.04 0.93 0.55 3he1C1 ILE 120 HD13 0.01 -0.00 -0.05 -0.04 0.88 0.80 3he1C1 VAL 121 H -0.09 0.85 0.44 -0.55 8.24 8.89 3he1C1 VAL 121 HA -0.06 0.26 0.91 -0.75 4.13 4.49 3he1C1 VAL 121 HB -0.04 -0.01 0.08 -0.04 2.12 2.11 3he1C1 VAL 121 HG13 -0.06 0.03 -0.16 -0.04 0.97 0.74 3he1C1 VAL 121 HG23 0.02 0.02 -0.20 -0.04 0.95 0.75 3he1C1 ASP 122 H -0.11 0.19 0.13 -0.55 8.40 8.06 3he1C1 ASP 122 HA -0.14 0.00 0.64 -0.75 4.63 4.38 3he1C1 ASP 122 HB2 -0.25 0.00 -0.37 -0.04 2.71 2.04 3he1C1 ASP 122 HB3 -0.69 0.00 -0.06 -0.04 2.70 1.91 3he1C1 ILE 123 H -0.09 0.32 0.15 -0.55 8.25 8.07 3he1C1 ILE 123 HA -0.01 0.39 0.81 -0.75 4.18 4.61 3he1C1 ILE 123 HB -0.06 -0.03 0.04 -0.04 1.89 1.80 3he1C1 ILE 123 HG12 -0.08 0.05 0.07 -0.04 1.49 1.50 3he1C1 ILE 123 HG13 -0.09 -0.11 -0.44 -0.04 1.21 0.52 3he1C1 ILE 123 HG23 -0.05 0.01 -0.21 -0.04 0.93 0.64 3he1C1 ILE 123 HD13 -0.07 0.00 -0.22 -0.04 0.88 0.55 3he1C1 LYS 124 H 0.07 0.64 0.23 -0.55 8.42 8.80 3he1C1 LYS 124 HA 0.04 0.13 0.81 -0.75 4.32 4.55 3he1C1 LYS 124 HB2 0.01 0.01 -0.09 -0.04 1.87 1.77 3he1C1 LYS 124 HB3 0.14 -0.06 0.12 -0.04 1.79 1.95 3he1C1 LYS 124 HG2 0.19 0.02 -0.33 -0.04 1.46 1.30 3he1C1 LYS 124 HG3 0.02 0.03 -0.03 -0.04 1.46 1.44 3he1C1 LYS 124 HD2 -0.08 0.00 -0.07 -0.04 1.69 1.50 3he1C1 LYS 124 HD3 -0.13 -0.03 -0.09 -0.04 1.68 1.40 3he1C1 LYS 124 HE2 -0.52 0.00 -0.09 -0.04 2.99 2.34 3he1C1 LYS 124 HE3 -0.59 0.01 -0.15 -0.04 2.99 2.21 3he1C1 ASP 125 H 0.08 0.19 0.10 -0.55 8.40 8.23 3he1C1 ASP 125 HA 0.12 0.28 1.02 -0.75 4.63 5.30 3he1C1 ASP 125 HB2 0.04 -0.03 0.15 -0.04 2.71 2.83 3he1C1 ASP 125 HB3 0.14 0.04 0.03 -0.04 2.70 2.86 3he1C1 TYR 126 H 0.04 0.67 0.14 -0.55 8.29 8.59 3he1C1 TYR 126 HA 0.10 0.17 0.59 -0.75 4.56 4.67 3he1C1 TYR 126 HB2 0.06 0.04 0.07 -0.04 3.06 3.19 3he1C1 TYR 126 HB3 0.04 0.02 -0.17 -0.04 2.98 2.83 3he1C1 TYR 126 HD2 -0.09 -0.02 -0.32 -0.04 7.15 6.68 3he1C1 TYR 126 HE2 -0.36 -0.02 -0.15 -0.04 6.85 6.28 3he1C1 HIS 128 HA 0.11 -0.07 0.11 -0.75 4.63 4.03 3he1C1 HIS 128 HB2 0.07 0.03 -0.12 -0.04 3.26 3.20 3he1C1 HIS 128 HB3 0.09 0.06 0.06 -0.04 3.20 3.37 3he1C1 HIS 128 HD2 0.15 0.04 -0.04 -0.04 6.97 7.08 3he1C1 HIS 128 HE1 0.09 -0.02 -0.03 -0.04 7.75 7.74 3he1C1 PHE 138 HA -0.07 -0.15 0.31 -0.75 4.62 3.96 3he1C1 PHE 138 HB2 -0.00 0.02 0.01 -0.04 3.15 3.14 3he1C1 PHE 138 HB3 -0.02 -0.04 -0.01 -0.04 3.06 2.96 3he1C1 PHE 138 HD2 0.02 -0.01 0.05 -0.04 7.28 7.30 3he1C1 PHE 138 HE2 0.05 0.01 0.03 -0.04 7.38 7.43 3he1C1 PHE 138 HZ 0.04 0.04 0.01 -0.04 7.32 7.37 3he1C1 THR 139 H -0.16 -0.00 0.22 -0.55 8.28 7.78 3he1C1 THR 139 HA 0.04 0.32 0.99 -0.75 4.39 4.99 3he1C1 THR 139 HB -0.24 -0.06 0.06 -0.04 4.32 4.04 3he1C1 THR 139 HG23 0.04 0.00 0.07 -0.04 1.22 1.30 3he1C1 HIS 140 H -0.21 0.01 0.09 -0.55 8.41 7.76 3he1C1 HIS 140 HA -0.40 0.26 0.90 -0.75 4.63 4.63 3he1C1 HIS 140 HB2 -0.38 -0.05 0.27 -0.04 3.26 3.06 3he1C1 HIS 140 HB3 -1.68 0.01 0.10 -0.04 3.20 1.58 3he1C1 HIS 140 HD2 -0.21 0.17 -0.40 -0.04 6.97 6.49 3he1C1 HIS 140 HE1 -0.09 -0.00 0.01 -0.04 7.75 7.62 3he1C1 LEU 141 H -0.18 0.68 0.36 -0.55 8.37 8.68 3he1C1 LEU 141 HA 0.00 0.21 1.01 -0.75 4.35 4.82 3he1C1 LEU 141 HB2 -1.07 0.06 -0.02 -0.04 1.64 0.57 3he1C1 LEU 141 HB3 -0.45 -0.09 -0.03 -0.04 1.64 1.03 3he1C1 LEU 141 HG -0.08 0.07 -0.35 -0.04 1.64 1.24 3he1C1 LEU 141 HD13 -0.02 -0.00 -0.14 -0.04 0.93 0.72 3he1C1 LEU 141 HD23 -0.00 0.02 -0.29 -0.04 0.89 0.58 3he1C1 GLU 142 H -0.03 0.56 0.24 -0.55 8.60 8.82 3he1C1 GLU 142 HA 0.07 0.34 1.01 -0.75 4.29 4.95 3he1C1 GLU 142 HB2 -0.01 -0.01 -0.45 -0.04 2.09 1.57 3he1C1 GLU 142 HB3 0.03 -0.04 -0.18 -0.04 1.99 1.75 3he1C1 GLU 142 HG2 -0.02 -0.04 -0.34 -0.04 2.34 1.91 3he1C1 GLU 142 HG3 -0.06 0.08 -0.12 -0.04 2.34 2.20 3he1C1 ASP 143 H 0.25 0.42 0.28 -0.55 8.40 8.80 3he1C1 ASP 143 HA 0.09 0.28 1.08 -0.75 4.63 5.32 3he1C1 ASP 143 HB2 0.23 -0.12 0.08 -0.04 2.71 2.86 3he1C1 ASP 143 HB3 0.11 0.08 -0.03 -0.04 2.70 2.82 3he1C1 VAL 144 H 0.01 0.50 0.18 -0.55 8.24 8.38 3he1C1 VAL 144 HA 0.01 0.25 1.04 -0.75 4.13 4.67 3he1C1 VAL 144 HB -0.09 -0.03 -0.00 -0.04 2.12 1.95 3he1C1 VAL 144 HG13 -0.55 -0.00 -0.12 -0.04 0.97 0.25 3he1C1 VAL 144 HG23 -0.02 0.00 -0.31 -0.04 0.95 0.58 3he1C1 HIS 145 H -0.03 0.53 0.34 -0.55 8.41 8.71 3he1C1 HIS 145 HA -0.09 0.41 1.14 -0.75 4.63 5.34 3he1C1 HIS 145 HB2 -0.08 -0.18 0.09 -0.04 3.26 3.04 3he1C1 HIS 145 HB3 0.00 0.07 -0.09 -0.04 3.20 3.14 3he1C1 HIS 145 HD2 0.02 0.04 -0.15 -0.04 6.97 6.83 3he1C1 HIS 145 HE1 -0.01 -0.01 -0.25 -0.04 7.75 7.43 3he1C1 PHE 146 H 0.25 0.77 0.35 -0.55 8.34 9.16 3he1C1 PHE 146 HA 0.05 0.24 1.07 -0.75 4.62 5.23 3he1C1 PHE 146 HB2 0.12 -0.07 0.11 -0.04 3.15 3.26 3he1C1 PHE 146 HB3 0.08 0.08 -0.03 -0.04 3.06 3.15 3he1C1 PHE 146 HD2 0.02 0.07 -0.16 -0.04 7.28 7.17 3he1C1 PHE 146 HE2 0.00 -0.02 -0.14 -0.04 7.38 7.18 3he1C1 PHE 146 HZ 0.00 -0.01 -0.15 -0.04 7.32 7.12 3he1C1 THR 147 H 0.02 0.56 0.38 -0.55 8.28 8.70 3he1C1 THR 147 HA -0.24 0.16 0.85 -0.75 4.39 4.41 3he1C1 THR 147 HB -1.24 0.02 0.14 -0.04 4.32 3.20 3he1C1 THR 147 HG23 -0.19 0.01 -0.03 -0.04 1.22 0.97 3he1C1 TYR 148 H -1.04 0.33 0.18 -0.55 8.29 7.21 3he1C1 TYR 148 HA -0.12 0.26 0.61 -0.75 4.56 4.56 3he1C1 TYR 148 HB2 -0.02 0.06 0.06 -0.04 3.06 3.12 3he1C1 TYR 148 HB3 -0.02 0.01 -0.26 -0.04 2.98 2.67 3he1C1 TYR 148 HD2 0.13 -0.03 -0.51 -0.04 7.15 6.70 3he1C1 TYR 148 HE2 0.27 0.02 -0.14 -0.04 6.85 6.96 3he1C1 ARG 149 H 0.08 0.60 0.31 -0.55 8.46 8.90 3he1C1 ARG 149 HA -0.01 0.09 0.75 -0.75 4.34 4.42 3he1C1 ARG 149 HB2 -0.02 -0.01 0.14 -0.04 1.90 1.97 3he1C1 ARG 149 HB3 0.02 0.12 0.16 -0.04 1.80 2.06 3he1C1 ARG 149 HG2 0.04 -0.01 -0.33 -0.04 1.67 1.33 3he1C1 ARG 149 HG3 0.03 -0.02 0.07 -0.04 1.67 1.71 3he1C1 ARG 149 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 3he1C1 ARG 149 HD3 -0.00 0.00 0.01 -0.04 3.22 3.19 3he1C1 LYS 150 H 0.22 0.31 0.23 -0.55 8.42 8.63 3he1C1 LYS 150 HA 0.15 0.19 1.01 -0.75 4.32 4.91 3he1C1 LYS 150 HB2 0.04 0.04 -0.27 -0.04 1.87 1.64 3he1C1 LYS 150 HB3 -0.00 -0.09 0.00 -0.04 1.79 1.67 3he1C1 LYS 150 HG2 -0.08 0.04 -0.10 -0.04 1.46 1.29 3he1C1 LYS 150 HG3 0.01 0.04 -0.11 -0.04 1.46 1.36 3he1C1 LYS 150 HD2 0.00 -0.01 -0.09 -0.04 1.69 1.56 3he1C1 LYS 150 HD3 -0.03 -0.03 -0.11 -0.04 1.68 1.47 3he1C1 LYS 150 HE2 -0.03 0.00 -0.09 -0.04 2.99 2.83 3he1C1 LYS 150 HE3 0.01 -0.01 -0.10 -0.04 2.99 2.85 3he1C1 ILE 151 H -0.09 0.69 0.42 -0.55 8.25 8.71 3he1C1 ILE 151 HA -0.47 0.33 0.97 -0.75 4.18 4.25 3he1C1 ILE 151 HB -0.91 0.00 -0.08 -0.04 1.89 0.86 3he1C1 ILE 151 HG12 -1.79 -0.02 -0.26 -0.04 1.49 -0.62 3he1C1 ILE 151 HG13 -0.71 0.04 0.04 -0.04 1.21 0.54 3he1C1 ILE 151 HG23 -0.06 -0.01 -0.07 -0.04 0.93 0.75 3he1C1 ILE 151 HD13 -0.15 -0.01 -0.11 -0.04 0.88 0.57 3he1C1 THR 152 H -0.54 0.49 0.36 -0.55 8.28 8.04 3he1C1 THR 152 HA -0.43 0.20 1.15 -0.75 4.39 4.56 3he1C1 THR 152 HB -0.20 -0.02 0.09 -0.04 4.32 4.15 3he1C1 THR 152 HG23 -0.07 0.00 -0.11 -0.04 1.22 1.00 3he1C1 TRP 153 H 0.15 0.76 0.39 -0.55 7.97 8.73 3he1C1 TRP 153 HA -0.17 0.30 1.14 -0.75 4.62 5.13 3he1C1 TRP 153 HB2 -0.02 -0.04 0.09 -0.04 3.23 3.22 3he1C1 TRP 153 HB3 -0.10 0.00 -0.00 -0.04 3.23 3.09 3he1C1 TRP 153 HD1 0.19 0.02 -0.05 -0.04 7.22 7.34 3he1C1 TRP 153 HE1 0.27 0.00 -0.13 -0.04 10.20 10.30 3he1C1 TRP 153 HE3 0.04 0.05 -0.28 -0.04 7.59 7.35 3he1C1 TRP 153 HZ2 0.26 -0.00 -0.16 -0.04 7.44 7.50 3he1C1 TRP 153 HZ3 0.09 0.02 -0.38 -0.04 7.13 6.82 3he1C1 TRP 153 HH2 0.18 0.01 -0.19 -0.04 7.19 7.16 3he1C1 THR 154 H -0.39 0.59 0.36 -0.55 8.28 8.30 3he1C1 THR 154 HA -0.09 0.25 1.17 -0.75 4.39 4.96 3he1C1 THR 154 HB -0.15 -0.03 0.08 -0.04 4.32 4.17 3he1C1 THR 154 HG23 -0.08 -0.01 -0.32 -0.04 1.22 0.77 3he1C1 HIS 155 H 0.01 0.79 0.32 -0.55 8.41 8.98 3he1C1 HIS 155 HA -0.07 0.21 1.09 -0.75 4.63 5.10 3he1C1 HIS 155 HB2 0.11 0.06 0.13 -0.04 3.26 3.52 3he1C1 HIS 155 HB3 0.02 -0.18 0.28 -0.04 3.20 3.27 3he1C1 HIS 155 HD2 0.20 0.04 0.02 -0.04 6.97 7.19 3he1C1 HIS 155 HE1 0.10 0.05 0.04 -0.04 7.75 7.90 3he1C1 GLU 156 H -0.30 0.92 0.11 -0.55 8.60 8.79 3he1C1 GLU 156 HA -0.08 0.08 0.22 -0.75 4.29 3.76 3he1C1 GLU 156 HB2 -0.35 0.05 -0.16 -0.04 2.09 1.58 3he1C1 GLU 156 HB3 -0.23 0.02 0.01 -0.04 1.99 1.74 3he1C1 GLU 156 HG2 -0.45 -0.05 -0.47 -0.04 2.34 1.33 3he1C1 GLU 156 HG3 -1.16 0.03 -0.31 -0.04 2.34 0.86 3he1C1 VAL 157 H 0.39 -0.02 -0.16 -0.55 8.24 7.91 3he1C1 VAL 157 HA 0.07 0.30 1.04 -0.75 4.13 4.78 3he1C1 VAL 157 HB 0.29 -0.04 0.07 -0.04 2.12 2.41 3he1C1 VAL 157 HG13 0.07 0.00 0.01 -0.04 0.97 1.01 3he1C1 VAL 157 HG23 0.06 0.01 -0.07 -0.04 0.95 0.91 3he1C1 SER 158 H 0.47 -0.02 0.05 -0.55 8.46 8.41 3he1C1 SER 158 HA -0.02 0.22 0.68 -0.75 4.49 4.61 3he1C1 SER 158 HB2 -0.53 -0.05 0.07 -0.04 3.95 3.40 3he1C1 SER 158 HB3 -0.18 0.04 0.11 -0.04 3.93 3.87 3he1C1 GLY 159 H 0.10 0.15 -0.18 -0.55 8.43 7.95 3he1C1 GLY 159 HA2 0.02 0.09 0.23 -0.51 4.01 3.84 3he1C1 GLY 159 HA3 0.01 0.07 0.26 -0.51 4.01 3.83 3he1C1 THR 160 H 0.02 -0.04 -0.09 -0.55 8.28 7.61 3he1C1 THR 160 HA 0.01 0.21 0.93 -0.75 4.39 4.78 3he1C1 THR 160 HB 0.02 0.06 0.03 -0.04 4.32 4.39 3he1C1 THR 160 HG23 -0.04 0.02 -0.04 -0.04 1.22 1.13 3he1C1 SER 161 H 0.03 0.27 0.25 -0.55 8.46 8.47 3he1C1 SER 161 HA 0.05 0.24 0.75 -0.75 4.49 4.79 3he1C1 SER 161 HB2 0.03 -0.02 0.14 -0.04 3.95 4.06 3he1C1 SER 161 HB3 0.00 0.01 0.00 -0.04 3.93 3.91 3he1C1 GLY 162 H 0.14 0.51 0.37 -0.55 8.43 8.91 3he1C1 GLY 162 HA2 0.14 0.05 0.56 -0.51 4.01 4.25 3he1C1 GLY 162 HA3 0.24 0.06 0.38 -0.51 4.01 4.18 3he1C1 SER 163 H 0.21 0.31 0.30 -0.55 8.46 8.74 3he1C1 SER 163 HA -0.08 0.23 1.07 -0.75 4.49 4.97 3he1C1 SER 163 HB2 -0.03 0.05 0.11 -0.04 3.95 4.04 3he1C1 SER 163 HB3 -0.01 -0.03 -0.09 -0.04 3.93 3.76 3he1C1 ASP 164 H -0.02 0.64 0.44 -0.55 8.40 8.91 3he1C1 ASP 164 HA 0.15 0.05 0.39 -0.75 4.63 4.46 3he1C1 ASP 164 HB2 0.40 0.14 -0.04 -0.04 2.71 3.17 3he1C1 ASP 164 HB3 0.57 -0.04 -0.11 -0.04 2.70 3.07 3he1C1 ASP 165 H 0.10 0.17 0.19 -0.55 8.40 8.32 3he1C1 ASP 165 HA 0.08 0.14 1.07 -0.75 4.63 5.17 3he1C1 ASP 165 HB2 0.06 0.02 0.12 -0.04 2.71 2.86 3he1C1 ASP 165 HB3 0.07 0.15 0.20 -0.04 2.70 3.08 3he1C1 TRP 166 H 0.17 0.32 0.03 -0.55 7.97 7.95 3he1C1 TRP 166 HA -0.78 -0.06 0.44 -0.75 4.62 3.46 3he1C1 TRP 166 HB2 -0.43 0.05 0.06 -0.04 3.23 2.86 3he1C1 TRP 166 HB3 -0.18 -0.01 0.19 -0.04 3.23 3.19 3he1C1 TRP 166 HD1 -0.09 -0.13 -0.48 -0.04 7.22 6.48 3he1C1 TRP 166 HE1 -0.05 -0.01 -0.23 -0.04 10.20 9.88 3he1C1 TRP 166 HE3 -1.53 -0.02 -0.04 -0.04 7.59 5.96 3he1C1 TRP 166 HZ2 -0.03 0.08 -0.03 -0.04 7.44 7.42 3he1C1 TRP 166 HZ3 -0.17 0.04 -0.30 -0.04 7.13 6.66 3he1C1 TRP 166 HH2 0.00 -0.04 -0.16 -0.04 7.19 6.96 3he1C1 ARG 167 H -0.63 0.04 0.26 -0.55 8.46 7.58 3he1C1 ARG 167 HA 0.08 0.08 0.74 -0.75 4.34 4.49 3he1C1 ARG 167 HB2 -0.00 0.04 0.01 -0.04 1.90 1.91 3he1C1 ARG 167 HB3 -0.06 0.21 0.17 -0.04 1.80 2.08 3he1C1 ARG 167 HG2 0.01 -0.07 -0.01 -0.04 1.67 1.56 3he1C1 ARG 167 HG3 0.03 -0.08 0.14 -0.04 1.67 1.72 3he1C1 ARG 167 HD2 0.02 -0.10 0.07 -0.04 3.22 3.18 3he1C1 ARG 167 HD3 0.00 0.53 0.18 -0.04 3.22 3.89 3he1C1 SER 168 H 0.14 0.12 0.06 -0.55 8.46 8.23 3he1C1 SER 168 HA 0.11 0.03 0.22 -0.75 4.49 4.10 3he1C1 SER 168 HB2 -0.10 0.43 0.58 -0.04 3.95 4.83 3he1C1 SER 168 HB3 0.07 -0.03 0.17 -0.04 3.93 4.09