============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 3 1.000 -0.532 -11.153 34.373 -99.200 -91.000 HIS 30 0.900 -0.488 -1.334 59.370 -99.200 -91.000 HIS 31 0.900 -4.931 2.428 53.555 -99.200 -91.000 PHE 37 1.000 13.439 14.082 45.628 -99.200 -91.000 PHE 41 1.000 12.312 -1.493 42.878 -99.200 -91.000 TYR 50 0.840 9.438 -0.688 38.127 -99.200 -91.000 PHE 60 1.000 1.684 1.499 38.180 -99.200 -91.000 PHE 66 1.000 5.776 10.831 34.307 -99.200 -91.000 TRP 72 1.040 6.844 9.455 47.041 -99.200 -91.000 TRP6 72 1.020 6.288 11.667 47.673 -99.200 -91.000 PHE 75 1.000 5.980 3.204 37.147 -99.200 -91.000 PHE 76 1.000 3.664 6.762 29.685 -99.200 -91.000 TYR 79 0.840 1.769 -6.174 32.914 -99.200 -91.000 HIS 83 0.900 -2.855 -6.598 35.638 -99.200 -91.000 TYR 92 0.840 -1.247 12.937 55.769 -99.200 -91.000 HIS 107 0.900 -1.181 3.671 50.017 -99.200 -91.000 HIS 110 0.900 -2.370 8.952 47.588 -99.200 -91.000 PHE 112 1.000 -1.181 12.833 43.395 -99.200 -91.000 HIS 123 0.900 -1.539 5.338 37.448 -99.200 -91.000 PHE 132 1.000 12.854 -3.869 37.136 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hciB1 SER 2 HA 0.14 -0.08 0.21 -0.75 4.49 4.01 3hciB1 SER 2 HB2 0.18 -0.05 0.00 -0.04 3.95 4.04 3hciB1 SER 2 HB3 0.17 0.08 0.01 -0.04 3.93 4.15 3hciB1 GLN 3 H 0.25 0.12 0.06 -0.55 8.47 8.35 3hciB1 GLN 3 HA 0.03 0.26 0.82 -0.75 4.36 4.71 3hciB1 GLN 3 HB2 -0.09 -0.12 0.23 -0.04 2.15 2.13 3hciB1 GLN 3 HB3 -0.00 0.08 0.08 -0.04 2.02 2.13 3hciB1 GLN 3 HG2 0.14 -0.02 0.09 -0.04 2.40 2.56 3hciB1 GLN 3 HG3 -0.06 -0.05 0.01 -0.04 2.39 2.26 3hciB1 GLN 3 HE21 0.02 0.02 0.00 -0.04 6.97 6.97 3hciB1 GLN 3 HE22 0.08 0.01 0.00 -0.04 7.69 7.75 3hciB1 PHE 4 H 0.38 0.13 -0.24 -0.55 8.34 8.05 3hciB1 PHE 4 HA -0.00 0.10 0.81 -0.75 4.62 4.77 3hciB1 PHE 4 HB2 0.05 -0.00 -0.05 -0.04 3.15 3.10 3hciB1 PHE 4 HB3 -0.12 0.11 -0.14 -0.04 3.06 2.87 3hciB1 PHE 4 HD2 0.07 -0.05 -0.06 -0.04 7.28 7.19 3hciB1 PHE 4 HE2 0.11 0.05 -0.09 -0.04 7.38 7.42 3hciB1 PHE 4 HZ 0.05 0.10 -0.14 -0.04 7.32 7.30 3hciB1 ASP 5 H 0.05 0.18 0.02 -0.55 8.40 8.10 3hciB1 ASP 5 HA 0.03 0.08 0.56 -0.75 4.63 4.54 3hciB1 ASP 5 HB2 -0.01 -0.04 0.03 -0.04 2.71 2.66 3hciB1 ASP 5 HB3 0.01 0.03 0.13 -0.04 2.70 2.83 3hciB1 LEU 6 H 0.02 0.18 0.10 -0.55 8.37 8.12 3hciB1 LEU 6 HA -0.04 0.15 0.56 -0.75 4.35 4.26 3hciB1 LEU 6 HB2 0.00 0.01 -0.02 -0.04 1.64 1.59 3hciB1 LEU 6 HB3 -0.03 0.04 -0.02 -0.04 1.64 1.59 3hciB1 LEU 6 HG 0.05 0.14 -0.14 -0.04 1.64 1.65 3hciB1 LEU 6 HD13 0.07 0.01 -0.10 -0.04 0.93 0.87 3hciB1 LEU 6 HD23 -0.16 -0.03 -0.31 -0.04 0.89 0.34 3hciB1 THR 7 H -0.00 -0.08 -0.28 -0.55 8.28 7.37 3hciB1 THR 7 HA -0.01 0.07 0.43 -0.75 4.39 4.13 3hciB1 THR 7 HB -0.01 -0.05 -0.00 -0.04 4.32 4.22 3hciB1 THR 7 HG23 -0.01 0.07 -0.09 -0.04 1.22 1.15 3hciB1 PRO 8 HA -0.02 0.28 0.48 -0.51 4.44 4.67 3hciB1 PRO 8 HB2 -0.01 -0.06 -0.01 -0.04 2.28 2.16 3hciB1 PRO 8 HB3 -0.01 0.06 0.15 -0.04 2.02 2.18 3hciB1 PRO 8 HG2 -0.01 -0.07 0.09 -0.04 2.03 2.00 3hciB1 PRO 8 HG3 -0.01 0.14 0.15 -0.04 2.03 2.28 3hciB1 PRO 8 HD2 -0.01 -0.03 0.20 -0.04 3.68 3.80 3hciB1 PRO 8 HD3 -0.01 0.14 0.27 -0.04 3.65 4.01 3hciB1 PRO 9 HA -0.01 0.06 0.58 -0.51 4.44 4.56 3hciB1 PRO 9 HB2 -0.01 -0.04 -0.12 -0.04 2.28 2.07 3hciB1 PRO 9 HB3 -0.02 0.04 0.02 -0.04 2.02 2.02 3hciB1 PRO 9 HG2 -0.02 0.01 0.00 -0.04 2.03 1.98 3hciB1 PRO 9 HG3 -0.02 -0.01 -0.03 -0.04 2.03 1.92 3hciB1 PRO 9 HD2 -0.02 0.17 0.21 -0.04 3.68 4.00 3hciB1 PRO 9 HD3 -0.03 0.10 0.02 -0.04 3.65 3.70 3hciB1 SER 10 H -0.01 0.08 0.14 -0.55 8.46 8.12 3hciB1 SER 10 HA -0.01 0.21 0.49 -0.75 4.49 4.43 3hciB1 SER 10 HB2 -0.01 0.05 0.15 -0.04 3.95 4.11 3hciB1 SER 10 HB3 -0.01 0.11 0.15 -0.04 3.93 4.14 3hciB1 PRO 11 HA -0.01 0.14 0.46 -0.51 4.44 4.53 3hciB1 PRO 11 HB2 -0.00 -0.02 0.08 -0.04 2.28 2.30 3hciB1 PRO 11 HB3 -0.00 0.07 0.09 -0.04 2.02 2.14 3hciB1 PRO 11 HG2 -0.00 0.05 0.10 -0.04 2.03 2.14 3hciB1 PRO 11 HG3 -0.00 0.11 0.11 -0.04 2.03 2.20 3hciB1 PRO 11 HD2 -0.00 0.06 0.23 -0.04 3.68 3.92 3hciB1 PRO 11 HD3 -0.00 0.23 0.22 -0.04 3.65 4.05 3hciB1 ALA 12 H -0.00 0.13 -0.16 -0.55 8.40 7.82 3hciB1 ALA 12 HA -0.00 0.10 0.44 -0.75 4.34 4.12 3hciB1 ALA 12 HB3 -0.00 0.02 0.04 -0.04 1.41 1.43 3hciB1 GLN 13 H -0.01 0.04 -0.33 -0.55 8.47 7.63 3hciB1 GLN 13 HA -0.01 0.10 0.53 -0.75 4.36 4.23 3hciB1 GLN 13 HB2 -0.01 0.00 0.13 -0.04 2.15 2.23 3hciB1 GLN 13 HB3 -0.01 0.07 -0.02 -0.04 2.02 2.01 3hciB1 GLN 13 HG2 -0.01 0.10 0.04 -0.04 2.40 2.49 3hciB1 GLN 13 HG3 -0.01 -0.09 0.02 -0.04 2.39 2.27 3hciB1 GLN 13 HE21 -0.01 0.06 0.03 -0.04 6.97 7.01 3hciB1 GLN 13 HE22 -0.01 0.04 0.02 -0.04 7.69 7.70 3hciB1 ARG 14 H -0.01 0.68 -0.15 -0.55 8.46 8.42 3hciB1 ARG 14 HA -0.02 0.03 0.39 -0.75 4.34 3.99 3hciB1 ARG 14 HB2 -0.01 0.13 0.17 -0.04 1.90 2.15 3hciB1 ARG 14 HB3 -0.01 -0.03 -0.02 -0.04 1.80 1.69 3hciB1 ARG 14 HG2 -0.02 -0.04 -0.03 -0.04 1.67 1.54 3hciB1 ARG 14 HG3 -0.01 0.17 -0.26 -0.04 1.67 1.52 3hciB1 ARG 14 HD2 -0.01 0.07 -0.03 -0.04 3.22 3.20 3hciB1 ARG 14 HD3 -0.01 -0.07 -0.04 -0.04 3.22 3.06 3hciB1 ASP 15 H -0.01 0.52 -0.12 -0.55 8.40 8.24 3hciB1 ASP 15 HA -0.00 0.00 0.35 -0.75 4.63 4.22 3hciB1 ASP 15 HB2 -0.00 0.09 0.14 -0.04 2.71 2.89 3hciB1 ASP 15 HB3 -0.00 -0.03 0.01 -0.04 2.70 2.64 3hciB1 ALA 16 H -0.01 0.35 -0.37 -0.55 8.40 7.83 3hciB1 ALA 16 HA -0.00 -0.01 0.41 -0.75 4.34 3.99 3hciB1 ALA 16 HB3 -0.00 0.04 0.11 -0.04 1.41 1.51 3hciB1 LEU 17 H -0.01 0.46 -0.17 -0.55 8.37 8.11 3hciB1 LEU 17 HA -0.01 0.07 0.45 -0.75 4.35 4.11 3hciB1 LEU 17 HB2 -0.01 0.04 0.12 -0.04 1.64 1.75 3hciB1 LEU 17 HB3 -0.01 0.06 0.05 -0.04 1.64 1.70 3hciB1 LEU 17 HG -0.01 0.13 0.03 -0.04 1.64 1.75 3hciB1 LEU 17 HD13 -0.02 -0.04 -0.15 -0.04 0.93 0.68 3hciB1 LEU 17 HD23 -0.01 0.06 -0.01 -0.04 0.89 0.90 3hciB1 ILE 18 H -0.01 0.50 -0.10 -0.55 8.25 8.08 3hciB1 ILE 18 HA -0.01 0.02 0.46 -0.75 4.18 3.89 3hciB1 ILE 18 HB -0.01 0.07 0.11 -0.04 1.89 2.02 3hciB1 ILE 18 HG12 -0.04 -0.06 -0.02 -0.04 1.49 1.33 3hciB1 ILE 18 HG13 -0.02 0.07 0.01 -0.04 1.21 1.23 3hciB1 ILE 18 HG23 -0.01 -0.02 -0.12 -0.04 0.93 0.74 3hciB1 ILE 18 HD13 -0.02 -0.02 -0.13 -0.04 0.88 0.66 3hciB1 ALA 19 H -0.00 0.50 -0.16 -0.55 8.40 8.20 3hciB1 ALA 19 HA 0.01 -0.02 0.31 -0.75 4.34 3.88 3hciB1 ALA 19 HB3 0.00 0.02 0.10 -0.04 1.41 1.50 3hciB1 GLY 20 H 0.00 0.27 -0.72 -0.55 8.43 7.44 3hciB1 GLY 20 HA2 0.01 0.07 0.62 -0.51 4.01 4.20 3hciB1 GLY 20 HA3 0.01 0.02 0.28 -0.51 4.01 3.81 3hciB1 LEU 21 H 0.01 0.50 -0.20 -0.55 8.37 8.13 3hciB1 LEU 21 HA 0.01 0.07 0.71 -0.75 4.35 4.40 3hciB1 LEU 21 HB2 0.00 0.10 0.08 -0.04 1.64 1.78 3hciB1 LEU 21 HB3 0.01 -0.17 -0.01 -0.04 1.64 1.43 3hciB1 LEU 21 HG -0.00 0.18 0.06 -0.04 1.64 1.85 3hciB1 LEU 21 HD13 -0.02 -0.03 -0.12 -0.04 0.93 0.71 3hciB1 LEU 21 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.74 3hciB1 SER 22 H 0.02 0.10 0.19 -0.55 8.46 8.22 3hciB1 SER 22 HA 0.02 0.20 0.65 -0.75 4.49 4.61 3hciB1 SER 22 HB2 0.02 -0.06 0.20 -0.04 3.95 4.07 3hciB1 SER 22 HB3 0.02 0.16 0.18 -0.04 3.93 4.25 3hciB1 ASP 23 H 0.03 0.20 0.17 -0.55 8.40 8.25 3hciB1 ASP 23 HA 0.05 0.17 0.45 -0.75 4.63 4.54 3hciB1 ASP 23 HB2 0.03 -0.05 0.12 -0.04 2.71 2.77 3hciB1 ASP 23 HB3 0.04 0.05 0.04 -0.04 2.70 2.79 3hciB1 GLU 24 H 0.03 0.09 -0.12 -0.55 8.60 8.06 3hciB1 GLU 24 HA 0.05 0.11 0.40 -0.75 4.29 4.10 3hciB1 GLU 24 HB2 0.03 0.03 0.09 -0.04 2.09 2.21 3hciB1 GLU 24 HB3 0.03 -0.01 0.04 -0.04 1.99 2.02 3hciB1 GLU 24 HG2 0.04 0.04 -0.01 -0.04 2.34 2.36 3hciB1 GLU 24 HG3 0.05 -0.01 -0.14 -0.04 2.34 2.20 3hciB1 GLU 25 H 0.03 0.05 -0.26 -0.55 8.60 7.88 3hciB1 GLU 25 HA 0.04 0.07 0.48 -0.75 4.29 4.12 3hciB1 GLU 25 HB2 0.02 -0.01 0.14 -0.04 2.09 2.21 3hciB1 GLU 25 HB3 0.02 0.09 0.00 -0.04 1.99 2.06 3hciB1 GLU 25 HG2 0.04 0.23 0.09 -0.04 2.34 2.66 3hciB1 GLU 25 HG3 0.03 -0.15 0.05 -0.04 2.34 2.24 3hciB1 GLN 26 H 0.03 0.49 -0.29 -0.55 8.47 8.16 3hciB1 GLN 26 HA -0.06 0.05 0.48 -0.75 4.36 4.08 3hciB1 GLN 26 HB2 0.07 0.09 0.14 -0.04 2.15 2.41 3hciB1 GLN 26 HB3 0.06 -0.03 -0.04 -0.04 2.02 1.97 3hciB1 GLN 26 HG2 -0.01 -0.02 -0.02 -0.04 2.40 2.31 3hciB1 GLN 26 HG3 0.02 0.14 -0.10 -0.04 2.39 2.40 3hciB1 GLN 26 HE21 0.03 -0.04 -0.07 -0.04 6.97 6.85 3hciB1 GLN 26 HE22 0.01 0.06 -0.07 -0.04 7.69 7.65 3hciB1 ARG 27 H 0.08 0.60 -0.08 -0.55 8.46 8.51 3hciB1 ARG 27 HA 0.29 0.05 0.33 -0.75 4.34 4.25 3hciB1 ARG 27 HB2 0.10 0.07 0.09 -0.04 1.90 2.11 3hciB1 ARG 27 HB3 0.08 0.04 0.11 -0.04 1.80 2.00 3hciB1 ARG 27 HG2 0.10 -0.04 -0.20 -0.04 1.67 1.49 3hciB1 ARG 27 HG3 0.09 0.02 -0.00 -0.04 1.67 1.73 3hciB1 ARG 27 HD2 0.06 0.01 -0.04 -0.04 3.22 3.21 3hciB1 ARG 27 HD3 0.06 -0.03 -0.04 -0.04 3.22 3.17 3hciB1 VAL 28 H 0.06 0.43 -0.26 -0.55 8.24 7.92 3hciB1 VAL 28 HA 0.10 0.00 0.40 -0.75 4.13 3.87 3hciB1 VAL 28 HB 0.08 0.03 0.06 -0.04 2.12 2.24 3hciB1 VAL 28 HG13 0.16 0.07 -0.18 -0.04 0.97 0.98 3hciB1 VAL 28 HG23 0.11 -0.03 -0.28 -0.04 0.95 0.71 3hciB1 LEU 29 H 0.01 0.49 0.02 -0.55 8.37 8.35 3hciB1 LEU 29 HA 0.02 0.19 0.50 -0.75 4.35 4.31 3hciB1 LEU 29 HB2 -0.03 0.28 0.21 -0.04 1.64 2.05 3hciB1 LEU 29 HB3 -0.04 -0.10 0.05 -0.04 1.64 1.51 3hciB1 LEU 29 HG 0.03 -0.06 0.06 -0.04 1.64 1.62 3hciB1 LEU 29 HD13 0.02 0.02 0.01 -0.04 0.93 0.94 3hciB1 LEU 29 HD23 0.00 0.02 0.09 -0.04 0.89 0.96 3hciB1 LEU 30 H -0.16 0.42 -0.12 -0.55 8.37 7.97 3hciB1 LEU 30 HA -0.22 0.16 0.75 -0.75 4.35 4.28 3hciB1 LEU 30 HB2 -0.65 0.14 0.07 -0.04 1.64 1.16 3hciB1 LEU 30 HB3 -0.35 -0.03 0.07 -0.04 1.64 1.29 3hciB1 LEU 30 HG -0.14 -0.04 0.02 -0.04 1.64 1.44 3hciB1 LEU 30 HD13 -0.12 -0.01 -0.01 -0.04 0.93 0.76 3hciB1 LEU 30 HD23 -0.10 0.00 -0.11 -0.04 0.89 0.65 3hciB1 HIS 31 H -0.15 0.20 -0.16 -0.55 8.41 7.76 3hciB1 HIS 31 HA 0.02 0.19 0.92 -0.75 4.63 5.01 3hciB1 HIS 31 HB2 0.01 0.12 0.15 -0.04 3.26 3.50 3hciB1 HIS 31 HB3 0.03 -0.06 0.16 -0.04 3.20 3.28 3hciB1 HIS 31 HD2 0.02 0.06 -0.07 -0.04 6.97 6.93 3hciB1 HIS 31 HE1 0.01 -0.05 -0.13 -0.04 7.75 7.53 3hciB1 HIS 32 H -0.26 0.16 -0.17 -0.55 8.41 7.60 3hciB1 HIS 32 HA -0.62 0.08 0.32 -0.75 4.63 3.66 3hciB1 HIS 32 HB2 -0.11 0.15 0.01 -0.04 3.26 3.28 3hciB1 HIS 32 HB3 -0.30 -0.07 0.16 -0.04 3.20 2.95 3hciB1 HIS 32 HD2 -0.00 0.02 -0.28 -0.04 6.97 6.66 3hciB1 HIS 32 HE1 0.01 0.01 -0.04 -0.04 7.75 7.69 3hciB1 GLY 33 H 0.01 0.28 0.04 -0.55 8.43 8.21 3hciB1 GLY 33 HA2 0.08 0.07 0.46 -0.51 4.01 4.11 3hciB1 GLY 33 HA3 0.09 -0.04 0.06 -0.51 4.01 3.60 3hciB1 THR 34 H 0.14 0.19 0.11 -0.55 8.28 8.17 3hciB1 THR 34 HA 0.17 0.14 0.83 -0.75 4.39 4.77 3hciB1 THR 34 HB 0.17 -0.03 -0.01 -0.04 4.32 4.41 3hciB1 THR 34 HG23 0.02 0.08 -0.04 -0.04 1.22 1.23 3hciB1 GLU 35 H 0.25 0.08 0.08 -0.55 8.60 8.46 3hciB1 GLU 35 HA 0.16 0.07 0.65 -0.75 4.29 4.42 3hciB1 GLU 35 HB2 0.13 0.02 0.09 -0.04 2.09 2.29 3hciB1 GLU 35 HB3 0.16 -0.07 0.10 -0.04 1.99 2.15 3hciB1 GLU 35 HG2 0.47 0.02 0.12 -0.04 2.34 2.91 3hciB1 GLU 35 HG3 0.34 0.22 -0.20 -0.04 2.34 2.66 3hciB1 ALA 36 H 0.10 0.05 0.12 -0.55 8.40 8.12 3hciB1 ALA 36 HA 0.13 0.14 0.47 -0.75 4.34 4.32 3hciB1 ALA 36 HB3 0.02 0.01 0.09 -0.04 1.41 1.48 3hciB1 PRO 37 HA -1.60 0.09 0.45 -0.51 4.44 2.87 3hciB1 PRO 37 HB2 -0.68 0.04 0.05 -0.04 2.28 1.66 3hciB1 PRO 37 HB3 -1.52 0.11 0.17 -0.04 2.02 0.74 3hciB1 PRO 37 HG2 -0.12 0.00 0.09 -0.04 2.03 1.96 3hciB1 PRO 37 HG3 -0.18 0.06 0.09 -0.04 2.03 1.97 3hciB1 PRO 37 HD2 -0.02 0.03 0.23 -0.04 3.68 3.88 3hciB1 PRO 37 HD3 0.04 0.17 0.17 -0.04 3.65 4.00 3hciB1 PHE 38 H -0.95 0.53 0.43 -0.55 8.34 7.80 3hciB1 PHE 38 HA -0.22 -0.03 0.36 -0.75 4.62 3.98 3hciB1 PHE 38 HB2 -0.18 0.18 -0.04 -0.04 3.15 3.08 3hciB1 PHE 38 HB3 -0.14 -0.01 0.17 -0.04 3.06 3.04 3hciB1 PHE 38 HD2 -0.18 0.04 -0.12 -0.04 7.28 6.97 3hciB1 PHE 38 HE2 -0.14 0.01 -0.12 -0.04 7.38 7.10 3hciB1 PHE 38 HZ -0.11 0.17 -0.23 -0.04 7.32 7.11 3hciB1 CYS 39 H -0.19 0.20 -0.16 -0.55 8.50 7.80 3hciB1 CYS 39 HA -0.02 0.23 0.87 -0.75 4.58 4.91 3hciB1 CYS 39 HB2 -0.04 0.12 0.01 -0.04 2.97 3.03 3hciB1 CYS 39 HB3 -0.01 -0.10 0.06 -0.04 2.97 2.88 3hciB1 GLY 40 H -0.10 0.08 0.08 -0.55 8.43 7.95 3hciB1 GLY 40 HA2 -0.02 -0.01 0.42 -0.51 4.01 3.89 3hciB1 GLY 40 HA3 -0.01 -0.03 0.37 -0.51 4.01 3.83 3hciB1 VAL 41 H -0.13 0.13 0.19 -0.55 8.24 7.88 3hciB1 VAL 41 HA -0.12 0.15 0.43 -0.75 4.13 3.84 3hciB1 VAL 41 HB -0.55 -0.04 0.13 -0.04 2.12 1.61 3hciB1 VAL 41 HG13 -0.42 0.02 -0.11 -0.04 0.97 0.41 3hciB1 VAL 41 HG23 -0.15 0.02 0.09 -0.04 0.95 0.86 3hciB1 PHE 42 H -0.10 0.02 -0.17 -0.55 8.34 7.54 3hciB1 PHE 42 HA 0.01 0.15 0.43 -0.75 4.62 4.45 3hciB1 PHE 42 HB2 0.07 -0.03 -0.03 -0.04 3.15 3.12 3hciB1 PHE 42 HB3 0.16 0.07 0.05 -0.04 3.06 3.29 3hciB1 PHE 42 HD2 0.08 0.00 -0.06 -0.04 7.28 7.25 3hciB1 PHE 42 HE2 0.12 0.27 -0.17 -0.04 7.38 7.56 3hciB1 PHE 42 HZ 0.15 -0.04 0.01 -0.04 7.32 7.39 3hciB1 LEU 43 H 0.02 0.39 -0.63 -0.55 8.37 7.61 3hciB1 LEU 43 HA -0.04 -0.01 0.21 -0.75 4.35 3.76 3hciB1 LEU 43 HB2 -0.06 -0.10 0.04 -0.04 1.64 1.48 3hciB1 LEU 43 HB3 -0.02 0.12 -0.01 -0.04 1.64 1.68 3hciB1 LEU 43 HG -0.03 0.06 -0.25 -0.04 1.64 1.38 3hciB1 LEU 43 HD13 -0.16 -0.03 -0.27 -0.04 0.93 0.43 3hciB1 LEU 43 HD23 -0.05 -0.00 -0.06 -0.04 0.89 0.74 3hciB1 ASP 44 H 0.01 0.14 -0.33 -0.55 8.40 7.67 3hciB1 ASP 44 HA -0.02 0.24 0.78 -0.75 4.63 4.88 3hciB1 ASP 44 HB2 0.00 0.00 -0.01 -0.04 2.71 2.66 3hciB1 ASP 44 HB3 0.00 -0.01 0.09 -0.04 2.70 2.75 3hciB1 ASN 45 H 0.06 0.27 -0.34 -0.55 8.53 7.97 3hciB1 ASN 45 HA -0.00 -0.04 0.50 -0.75 4.76 4.46 3hciB1 ASN 45 HB2 0.15 -0.06 0.09 -0.04 2.88 3.02 3hciB1 ASN 45 HB3 0.04 0.10 0.04 -0.04 2.79 2.93 3hciB1 ASN 45 HD21 -1.63 -0.01 -0.14 -0.04 7.03 5.21 3hciB1 ASN 45 HD22 -0.78 -0.00 -0.11 -0.04 7.74 6.80 3hciB1 LYS 46 H -0.01 -0.04 0.21 -0.55 8.42 8.03 3hciB1 LYS 46 HA 0.03 0.26 0.80 -0.75 4.32 4.66 3hciB1 LYS 46 HB2 0.02 -0.00 0.04 -0.04 1.87 1.89 3hciB1 LYS 46 HB3 0.03 -0.04 0.01 -0.04 1.79 1.75 3hciB1 LYS 46 HG2 0.03 -0.03 0.02 -0.04 1.46 1.44 3hciB1 LYS 46 HG3 0.02 0.13 -0.12 -0.04 1.46 1.44 3hciB1 LYS 46 HD2 0.01 0.07 -0.04 -0.04 1.69 1.68 3hciB1 LYS 46 HD3 0.02 -0.06 -0.02 -0.04 1.68 1.58 3hciB1 LYS 46 HE2 0.02 -0.04 -0.03 -0.04 2.99 2.89 3hciB1 LYS 46 HE3 0.01 0.05 -0.09 -0.04 2.99 2.91 3hciB1 LEU 47 H -0.03 -0.09 0.08 -0.55 8.37 7.78 3hciB1 LEU 47 HA 0.08 0.05 0.47 -0.75 4.35 4.20 3hciB1 LEU 47 HB2 0.08 -0.02 -0.04 -0.04 1.64 1.62 3hciB1 LEU 47 HB3 0.19 0.07 0.05 -0.04 1.64 1.92 3hciB1 LEU 47 HG 0.03 -0.09 0.07 -0.04 1.64 1.61 3hciB1 LEU 47 HD13 0.14 0.01 -0.01 -0.04 0.93 1.03 3hciB1 LEU 47 HD23 0.06 0.01 0.02 -0.04 0.89 0.94 3hciB1 ASP 48 H 0.12 0.09 0.19 -0.55 8.40 8.25 3hciB1 ASP 48 HA 0.16 0.11 0.62 -0.75 4.63 4.76 3hciB1 ASP 48 HB2 0.07 -0.02 0.18 -0.04 2.71 2.90 3hciB1 ASP 48 HB3 0.08 -0.00 0.09 -0.04 2.70 2.83 3hciB1 GLY 49 H 0.17 0.16 0.29 -0.55 8.43 8.50 3hciB1 GLY 49 HA2 -0.08 0.01 0.35 -0.51 4.01 3.78 3hciB1 GLY 49 HA3 -0.34 0.23 0.71 -0.51 4.01 4.10 3hciB1 VAL 50 H -0.46 0.78 0.31 -0.55 8.24 8.33 3hciB1 VAL 50 HA 0.06 0.12 0.96 -0.75 4.13 4.51 3hciB1 VAL 50 HB -0.14 0.03 0.11 -0.04 2.12 2.08 3hciB1 VAL 50 HG13 -0.13 0.01 -0.19 -0.04 0.97 0.62 3hciB1 VAL 50 HG23 0.12 -0.02 -0.08 -0.04 0.95 0.94 3hciB1 TYR 51 H 0.24 0.72 0.41 -0.55 8.29 9.11 3hciB1 TYR 51 HA -0.00 0.28 0.98 -0.75 4.56 5.07 3hciB1 TYR 51 HB2 -0.06 -0.08 0.16 -0.04 3.06 3.05 3hciB1 TYR 51 HB3 -0.02 0.03 0.01 -0.04 2.98 2.97 3hciB1 TYR 51 HD2 -0.12 0.03 -0.20 -0.04 7.15 6.81 3hciB1 TYR 51 HE2 -0.26 -0.04 -0.15 -0.04 6.85 6.36 3hciB1 THR 52 H 0.00 0.83 0.36 -0.55 8.28 8.91 3hciB1 THR 52 HA -0.13 0.07 0.77 -0.75 4.39 4.34 3hciB1 THR 52 HB -0.10 -0.03 -0.34 -0.04 4.32 3.81 3hciB1 THR 52 HG23 -0.16 -0.00 -0.23 -0.04 1.22 0.79 3hciB1 CYS 53 H -0.11 0.62 0.04 -0.55 8.50 8.50 3hciB1 CYS 53 HA -0.00 0.24 0.69 -0.75 4.58 4.75 3hciB1 CYS 53 HB2 -0.09 0.15 0.17 -0.04 2.97 3.16 3hciB1 CYS 53 HB3 -0.09 -0.23 0.20 -0.04 2.97 2.81 3hciB1 ARG 54 H 0.03 0.66 0.27 -0.55 8.46 8.87 3hciB1 ARG 54 HA 0.04 0.06 0.22 -0.75 4.34 3.91 3hciB1 ARG 54 HB2 0.08 0.12 -0.40 -0.04 1.90 1.66 3hciB1 ARG 54 HB3 0.04 -0.03 -0.08 -0.04 1.80 1.69 3hciB1 ARG 54 HG2 0.09 -0.07 -0.14 -0.04 1.67 1.52 3hciB1 ARG 54 HG3 0.11 0.18 -0.16 -0.04 1.67 1.76 3hciB1 ARG 54 HD2 0.05 -0.06 0.02 -0.04 3.22 3.19 3hciB1 ARG 54 HD3 0.04 -0.03 -0.06 -0.04 3.22 3.13 3hciB1 LEU 55 H -0.01 -0.04 -0.22 -0.55 8.37 7.56 3hciB1 LEU 55 HA -0.01 0.26 0.58 -0.75 4.35 4.43 3hciB1 LEU 55 HB2 -0.02 0.01 0.02 -0.04 1.64 1.61 3hciB1 LEU 55 HB3 -0.03 -0.13 0.05 -0.04 1.64 1.49 3hciB1 LEU 55 HG -0.02 0.03 -0.20 -0.04 1.64 1.41 3hciB1 LEU 55 HD13 -0.02 0.03 -0.16 -0.04 0.93 0.74 3hciB1 LEU 55 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.75 3hciB1 CYS 56 H -0.04 -0.10 -0.08 -0.55 8.50 7.73 3hciB1 CYS 56 HA -0.03 0.32 0.81 -0.75 4.58 4.93 3hciB1 CYS 56 HB2 -0.04 0.09 0.04 -0.04 2.97 3.02 3hciB1 CYS 56 HB3 -0.04 0.00 -0.11 -0.04 2.97 2.78 3hciB1 GLY 57 H -0.04 0.40 -0.07 -0.55 8.43 8.17 3hciB1 GLY 57 HA2 -0.05 0.14 0.24 -0.51 4.01 3.82 3hciB1 GLY 57 HA3 -0.05 0.03 0.31 -0.51 4.01 3.80 3hciB1 LEU 58 H -0.12 -0.04 -0.32 -0.55 8.37 7.34 3hciB1 LEU 58 HA -0.27 0.19 0.50 -0.75 4.35 4.02 3hciB1 LEU 58 HB2 -0.21 0.06 0.01 -0.04 1.64 1.46 3hciB1 LEU 58 HB3 -0.23 -0.15 0.08 -0.04 1.64 1.30 3hciB1 LEU 58 HG -0.65 0.20 -0.27 -0.04 1.64 0.88 3hciB1 LEU 58 HD13 -0.66 0.02 -0.07 -0.04 0.93 0.18 3hciB1 LEU 58 HD23 -0.42 -0.02 0.01 -0.04 0.89 0.42 3hciB1 PRO 59 HA -0.38 0.09 0.51 -0.51 4.44 4.15 3hciB1 PRO 59 HB2 -1.71 -0.03 0.06 -0.04 2.28 0.56 3hciB1 PRO 59 HB3 -1.28 0.01 -0.01 -0.04 2.02 0.70 3hciB1 PRO 59 HG2 -0.79 0.04 0.03 -0.04 2.03 1.27 3hciB1 PRO 59 HG3 -0.37 0.08 0.06 -0.04 2.03 1.75 3hciB1 PRO 59 HD2 -0.95 0.03 0.18 -0.04 3.68 2.90 3hciB1 PRO 59 HD3 -0.29 0.33 0.32 -0.04 3.65 3.97 3hciB1 LEU 60 H -0.22 0.63 0.47 -0.55 8.37 8.70 3hciB1 LEU 60 HA -0.37 0.16 0.89 -0.75 4.35 4.27 3hciB1 LEU 60 HB2 -0.06 0.03 -0.05 -0.04 1.64 1.51 3hciB1 LEU 60 HB3 -0.51 -0.03 -0.09 -0.04 1.64 0.98 3hciB1 LEU 60 HG -0.17 0.21 -0.07 -0.04 1.64 1.57 3hciB1 LEU 60 HD13 -0.00 -0.02 -0.15 -0.04 0.93 0.72 3hciB1 LEU 60 HD23 -0.19 -0.02 -0.07 -0.04 0.89 0.56 3hciB1 PHE 61 H -0.07 0.50 0.30 -0.55 8.34 8.51 3hciB1 PHE 61 HA -0.23 0.06 0.83 -0.75 4.62 4.53 3hciB1 PHE 61 HB2 -1.03 -0.04 -0.07 -0.04 3.15 1.97 3hciB1 PHE 61 HB3 -1.57 0.11 -0.05 -0.04 3.06 1.51 3hciB1 PHE 61 HD2 -0.41 0.09 -0.18 -0.04 7.28 6.74 3hciB1 PHE 61 HE2 -0.52 -0.01 -0.29 -0.04 7.38 6.52 3hciB1 PHE 61 HZ -0.20 0.00 -0.22 -0.04 7.32 6.86 3hciB1 ARG 62 H 0.04 0.26 0.12 -0.55 8.46 8.33 3hciB1 ARG 62 HA 0.22 0.21 1.08 -0.75 4.34 5.09 3hciB1 ARG 62 HB2 0.04 0.06 0.11 -0.04 1.90 2.07 3hciB1 ARG 62 HB3 0.10 -0.10 0.08 -0.04 1.80 1.84 3hciB1 ARG 62 HG2 0.15 0.02 -0.01 -0.04 1.67 1.79 3hciB1 ARG 62 HG3 0.08 -0.02 -0.10 -0.04 1.67 1.59 3hciB1 ARG 62 HD2 -0.09 0.05 -0.01 -0.04 3.22 3.13 3hciB1 ARG 62 HD3 -0.02 -0.03 0.01 -0.04 3.22 3.13 3hciB1 SER 63 H 0.30 0.66 0.38 -0.55 8.46 9.24 3hciB1 SER 63 HA 0.53 0.09 0.36 -0.75 4.49 4.72 3hciB1 SER 63 HB2 0.23 0.14 0.02 -0.04 3.95 4.31 3hciB1 SER 63 HB3 0.40 0.04 0.08 -0.04 3.93 4.42 3hciB1 ASN 64 H 0.15 -0.00 -0.25 -0.55 8.53 7.88 3hciB1 ASN 64 HA 0.12 0.17 0.58 -0.75 4.76 4.87 3hciB1 ASN 64 HB2 0.08 -0.07 0.06 -0.04 2.88 2.91 3hciB1 ASN 64 HB3 0.11 0.06 -0.01 -0.04 2.79 2.91 3hciB1 ASN 64 HD21 0.06 -0.00 0.02 -0.04 7.03 7.07 3hciB1 ASN 64 HD22 0.06 0.01 0.01 -0.04 7.74 7.79 3hciB1 ALA 65 H 0.07 0.36 -0.24 -0.55 8.40 8.05 3hciB1 ALA 65 HA -1.09 0.17 0.71 -0.75 4.34 3.37 3hciB1 ALA 65 HB3 -0.27 -0.05 0.14 -0.04 1.41 1.20 3hciB1 LYS 66 H 0.07 0.25 -0.43 -0.55 8.42 7.76 3hciB1 LYS 66 HA -0.40 0.22 0.74 -0.75 4.32 4.13 3hciB1 LYS 66 HB2 0.05 -0.11 0.10 -0.04 1.87 1.86 3hciB1 LYS 66 HB3 -0.02 0.10 0.12 -0.04 1.79 1.95 3hciB1 LYS 66 HG2 -0.33 -0.04 -0.01 -0.04 1.46 1.03 3hciB1 LYS 66 HG3 -1.07 0.09 0.12 -0.04 1.46 0.57 3hciB1 LYS 66 HD2 -0.47 -0.13 -0.06 -0.04 1.69 0.99 3hciB1 LYS 66 HD3 -0.01 0.01 0.00 -0.04 1.68 1.64 3hciB1 LYS 66 HE2 -0.05 0.29 0.02 -0.04 2.99 3.21 3hciB1 LYS 66 HE3 -0.14 -0.06 -0.04 -0.04 2.99 2.72 3hciB1 PHE 67 H -0.41 0.53 0.33 -0.55 8.34 8.24 3hciB1 PHE 67 HA -0.01 0.09 0.46 -0.75 4.62 4.41 3hciB1 PHE 67 HB2 0.06 -0.04 0.07 -0.04 3.15 3.19 3hciB1 PHE 67 HB3 0.15 0.15 -0.16 -0.04 3.06 3.15 3hciB1 PHE 67 HD2 0.06 0.11 -0.30 -0.04 7.28 7.11 3hciB1 PHE 67 HE2 0.10 0.02 -0.33 -0.04 7.38 7.12 3hciB1 PHE 67 HZ 0.09 -0.03 -0.11 -0.04 7.32 7.22 3hciB1 ASP 68 H 0.12 0.19 0.12 -0.55 8.40 8.28 3hciB1 ASP 68 HA -0.17 0.06 0.75 -0.75 4.63 4.51 3hciB1 ASP 68 HB2 -0.01 0.07 0.08 -0.04 2.71 2.81 3hciB1 ASP 68 HB3 0.04 0.04 0.18 -0.04 2.70 2.92 3hciB1 SER 69 H -0.25 0.16 0.26 -0.55 8.46 8.08 3hciB1 SER 69 HA 0.12 0.23 0.61 -0.75 4.49 4.70 3hciB1 SER 69 HB2 0.03 0.07 0.05 -0.04 3.95 4.06 3hciB1 SER 69 HB3 -0.31 0.08 0.04 -0.04 3.93 3.70 3hciB1 GLY 70 H -0.05 0.00 0.01 -0.55 8.43 7.85 3hciB1 GLY 70 HA2 0.07 0.01 0.25 -0.51 4.01 3.82 3hciB1 GLY 70 HA3 0.05 0.21 0.49 -0.51 4.01 4.25 3hciB1 THR 71 H -0.08 -0.03 -0.09 -0.55 8.28 7.54 3hciB1 THR 71 HA -0.04 0.28 0.65 -0.75 4.39 4.53 3hciB1 THR 71 HB 0.18 0.05 0.05 -0.04 4.32 4.55 3hciB1 THR 71 HG23 0.00 0.03 -0.15 -0.04 1.22 1.06 3hciB1 GLY 72 H -0.48 0.00 0.01 -0.55 8.43 7.41 3hciB1 GLY 72 HA2 -1.99 0.05 0.31 -0.51 4.01 1.87 3hciB1 GLY 72 HA3 -1.79 0.23 0.90 -0.51 4.01 2.84 3hciB1 TRP 73 H -0.14 0.07 0.04 -0.55 7.97 7.39 3hciB1 TRP 73 HA -0.17 0.14 0.96 -0.75 4.62 4.80 3hciB1 TRP 73 HB2 -0.12 -0.08 -0.00 -0.04 3.23 2.98 3hciB1 TRP 73 HB3 -0.09 0.30 0.08 -0.04 3.23 3.48 3hciB1 TRP 73 HD1 -0.04 -0.03 0.14 -0.04 7.22 7.24 3hciB1 TRP 73 HE1 -0.01 0.21 -0.14 -0.04 10.20 10.22 3hciB1 TRP 73 HE3 -0.15 -0.11 -0.21 -0.04 7.59 7.08 3hciB1 TRP 73 HZ2 -0.03 0.11 -0.04 -0.04 7.44 7.44 3hciB1 TRP 73 HZ3 -0.13 0.03 -0.04 -0.04 7.13 6.95 3hciB1 TRP 73 HH2 -0.07 0.00 -0.02 -0.04 7.19 7.06 3hciB1 PRO 74 HA -0.28 0.10 0.61 -0.51 4.44 4.36 3hciB1 PRO 74 HB2 -0.26 0.07 -0.12 -0.04 2.28 1.94 3hciB1 PRO 74 HB3 -0.17 0.14 -0.04 -0.04 2.02 1.91 3hciB1 PRO 74 HG2 0.05 0.05 -0.11 -0.04 2.03 1.99 3hciB1 PRO 74 HG3 0.08 -0.11 -0.11 -0.04 2.03 1.84 3hciB1 PRO 74 HD2 0.17 0.18 0.32 -0.04 3.68 4.31 3hciB1 PRO 74 HD3 -0.01 0.03 0.11 -0.04 3.65 3.73 3hciB1 SER 75 H -0.61 0.24 0.36 -0.55 8.46 7.91 3hciB1 SER 75 HA -0.31 0.45 1.07 -0.75 4.49 4.95 3hciB1 SER 75 HB2 -1.16 0.15 0.17 -0.04 3.95 3.06 3hciB1 SER 75 HB3 -0.58 0.00 0.02 -0.04 3.93 3.33 3hciB1 PHE 76 H 0.02 0.42 0.35 -0.55 8.34 8.58 3hciB1 PHE 76 HA -0.02 0.37 0.89 -0.75 4.62 5.10 3hciB1 PHE 76 HB2 -0.34 -0.06 -0.05 -0.04 3.15 2.66 3hciB1 PHE 76 HB3 -0.06 0.03 0.01 -0.04 3.06 3.01 3hciB1 PHE 76 HD2 -0.48 0.04 -0.30 -0.04 7.28 6.49 3hciB1 PHE 76 HE2 -0.37 -0.01 -0.30 -0.04 7.38 6.66 3hciB1 PHE 76 HZ -1.27 -0.03 -0.21 -0.04 7.32 5.77 3hciB1 PHE 77 H -0.13 0.58 0.30 -0.55 8.34 8.54 3hciB1 PHE 77 HA 0.35 0.31 0.89 -0.75 4.62 5.41 3hciB1 PHE 77 HB2 0.04 0.04 0.08 -0.04 3.15 3.27 3hciB1 PHE 77 HB3 -0.06 -0.06 0.03 -0.04 3.06 2.93 3hciB1 PHE 77 HD2 0.03 -0.06 -0.22 -0.04 7.28 6.99 3hciB1 PHE 77 HE2 0.07 -0.02 -0.03 -0.04 7.38 7.36 3hciB1 PHE 77 HZ 0.07 -0.00 0.01 -0.04 7.32 7.36 3hciB1 ALA 78 H 0.23 0.14 -0.11 -0.55 8.40 8.11 3hciB1 ALA 78 HA 0.29 0.08 0.33 -0.75 4.34 4.28 3hciB1 ALA 78 HB3 0.24 0.04 -0.01 -0.04 1.41 1.65 3hciB1 PRO 79 HA -0.64 0.14 0.63 -0.51 4.44 4.06 3hciB1 PRO 79 HB2 -0.36 0.01 -0.05 -0.04 2.28 1.84 3hciB1 PRO 79 HB3 -0.55 0.02 0.03 -0.04 2.02 1.48 3hciB1 PRO 79 HG2 -0.11 -0.06 -0.33 -0.04 2.03 1.48 3hciB1 PRO 79 HG3 -0.08 0.09 -0.06 -0.04 2.03 1.94 3hciB1 PRO 79 HD2 0.06 0.11 0.12 -0.04 3.68 3.93 3hciB1 PRO 79 HD3 0.01 0.14 0.03 -0.04 3.65 3.79 3hciB1 TYR 80 H -0.38 0.83 0.11 -0.55 8.29 8.30 3hciB1 TYR 80 HA -0.17 -0.02 0.34 -0.75 4.56 3.96 3hciB1 TYR 80 HB2 -0.25 -0.15 -0.59 -0.04 3.06 2.03 3hciB1 TYR 80 HB3 -0.28 0.14 -0.24 -0.04 2.98 2.55 3hciB1 TYR 80 HD2 -0.29 -0.02 -0.31 -0.04 7.15 6.49 3hciB1 TYR 80 HE2 0.00 -0.05 -0.08 -0.04 6.85 6.68 3hciB1 ASP 81 H -0.23 0.23 -0.19 -0.55 8.40 7.66 3hciB1 ASP 81 HA -0.21 0.21 0.47 -0.75 4.63 4.35 3hciB1 ASP 81 HB2 -0.44 0.11 -0.15 -0.04 2.71 2.19 3hciB1 ASP 81 HB3 -1.31 -0.07 -0.01 -0.04 2.70 1.27 3hciB1 PRO 82 HA -0.05 0.09 0.43 -0.51 4.44 4.41 3hciB1 PRO 82 HB2 -0.01 0.06 -0.01 -0.04 2.28 2.27 3hciB1 PRO 82 HB3 -0.01 0.05 0.12 -0.04 2.02 2.14 3hciB1 PRO 82 HG2 -0.04 0.03 0.09 -0.04 2.03 2.07 3hciB1 PRO 82 HG3 -0.02 0.07 0.08 -0.04 2.03 2.11 3hciB1 PRO 82 HD2 -0.11 0.12 0.21 -0.04 3.68 3.86 3hciB1 PRO 82 HD3 -0.07 0.19 0.09 -0.04 3.65 3.83 3hciB1 ALA 83 H -0.06 0.07 -0.35 -0.55 8.40 7.52 3hciB1 ALA 83 HA 0.02 0.19 0.52 -0.75 4.34 4.32 3hciB1 ALA 83 HB3 0.06 0.01 0.03 -0.04 1.41 1.48 3hciB1 HIS 84 H 0.01 0.47 -0.30 -0.55 8.41 8.04 3hciB1 HIS 84 HA -0.12 0.06 0.44 -0.75 4.63 4.27 3hciB1 HIS 84 HB2 -0.20 0.11 0.16 -0.04 3.26 3.29 3hciB1 HIS 84 HB3 -0.27 0.01 0.11 -0.04 3.20 3.01 3hciB1 HIS 84 HD2 -0.06 -0.03 -0.35 -0.04 6.97 6.49 3hciB1 HIS 84 HE1 -1.02 -0.03 -0.07 -0.04 7.75 6.58 3hciB1 VAL 85 H -0.03 0.34 -0.21 -0.55 8.24 7.79 3hciB1 VAL 85 HA -0.06 0.18 0.95 -0.75 4.13 4.45 3hciB1 VAL 85 HB -0.13 -0.00 0.04 -0.04 2.12 1.98 3hciB1 VAL 85 HG13 0.07 -0.01 -0.24 -0.04 0.97 0.75 3hciB1 VAL 85 HG23 -0.31 -0.02 -0.19 -0.04 0.95 0.40 3hciB1 ARG 86 H -0.02 0.61 0.19 -0.55 8.46 8.69 3hciB1 ARG 86 HA 0.01 0.22 1.01 -0.75 4.34 4.82 3hciB1 ARG 86 HB2 -0.01 -0.01 -0.10 -0.04 1.90 1.74 3hciB1 ARG 86 HB3 -0.00 -0.02 -0.12 -0.04 1.80 1.61 3hciB1 ARG 86 HG2 0.01 0.03 0.04 -0.04 1.67 1.71 3hciB1 ARG 86 HG3 0.01 0.03 0.06 -0.04 1.67 1.72 3hciB1 ARG 86 HD2 0.00 -0.02 -0.00 -0.04 3.22 3.16 3hciB1 ARG 86 HD3 -0.00 0.04 -0.03 -0.04 3.22 3.19 3hciB1 GLU 87 H 0.01 0.16 0.16 -0.55 8.60 8.38 3hciB1 GLU 87 HA 0.00 0.35 0.89 -0.75 4.29 4.77 3hciB1 GLU 87 HB2 0.01 -0.03 0.12 -0.04 2.09 2.16 3hciB1 GLU 87 HB3 0.00 -0.01 -0.04 -0.04 1.99 1.91 3hciB1 GLU 87 HG2 0.01 0.05 -0.11 -0.04 2.34 2.25 3hciB1 GLU 87 HG3 0.04 -0.02 -0.18 -0.04 2.34 2.14 3hciB1 ILE 88 H -0.00 0.72 0.28 -0.55 8.25 8.69 3hciB1 ILE 88 HA 0.01 0.10 0.87 -0.75 4.18 4.41 3hciB1 ILE 88 HB 0.02 -0.03 -0.03 -0.04 1.89 1.82 3hciB1 ILE 88 HG12 0.02 0.02 -0.06 -0.04 1.49 1.42 3hciB1 ILE 88 HG13 0.01 -0.05 -0.70 -0.04 1.21 0.44 3hciB1 ILE 88 HG23 0.02 0.03 -0.12 -0.04 0.93 0.81 3hciB1 ILE 88 HD13 0.04 0.00 -0.13 -0.04 0.88 0.75 3hciB1 ARG 89 H 0.01 0.13 0.15 -0.55 8.46 8.19 3hciB1 ARG 89 HA 0.02 0.15 0.69 -0.75 4.34 4.44 3hciB1 ARG 89 HB2 0.01 0.00 0.14 -0.04 1.90 2.01 3hciB1 ARG 89 HB3 0.00 -0.02 0.15 -0.04 1.80 1.89 3hciB1 ARG 89 HG2 0.01 -0.04 -0.23 -0.04 1.67 1.37 3hciB1 ARG 89 HG3 0.01 0.05 0.02 -0.04 1.67 1.71 3hciB1 ARG 89 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 3hciB1 ARG 89 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.14 3hciB1 ASP 90 H 0.04 0.75 0.42 -0.55 8.40 9.06 3hciB1 ASP 90 HA 0.01 0.12 0.91 -0.75 4.63 4.92 3hciB1 ASP 90 HB2 0.09 0.05 -0.05 -0.04 2.71 2.76 3hciB1 ASP 90 HB3 0.16 -0.04 0.07 -0.04 2.70 2.85 3hciB1 THR 91 H -0.00 0.18 0.09 -0.55 8.28 7.99 3hciB1 THR 91 HA 0.03 0.50 1.09 -0.75 4.39 5.25 3hciB1 THR 91 HB 0.01 0.03 0.19 -0.04 4.32 4.50 3hciB1 THR 91 HG23 0.01 -0.00 -0.10 -0.04 1.22 1.08 3hciB1 SER 92 H 0.04 0.06 -0.21 -0.55 8.46 7.81 3hciB1 SER 92 HA -0.04 0.09 0.71 -0.75 4.49 4.49 3hciB1 SER 92 HB2 -0.14 0.01 0.07 -0.04 3.95 3.84 3hciB1 SER 92 HB3 -0.06 0.02 0.07 -0.04 3.93 3.92 3hciB1 TYR 93 H -0.17 0.14 0.16 -0.55 8.29 7.87 3hciB1 TYR 93 HA 0.00 0.02 0.32 -0.75 4.56 4.15 3hciB1 TYR 93 HB2 -0.00 0.25 0.13 -0.04 3.06 3.40 3hciB1 TYR 93 HB3 0.00 0.00 0.20 -0.04 2.98 3.14 3hciB1 TYR 93 HD2 0.01 0.02 -0.15 -0.04 7.15 6.99 3hciB1 TYR 93 HE2 0.03 0.02 -0.04 -0.04 6.85 6.82 3hciB1 GLY 94 H 0.03 0.15 -0.23 -0.55 8.43 7.84 3hciB1 GLY 94 HA2 0.03 0.03 0.26 -0.51 4.01 3.82 3hciB1 GLY 94 HA3 0.04 0.02 0.43 -0.51 4.01 3.99 3hciB1 MET 95 H 0.08 0.21 -0.64 -0.55 8.47 7.58 3hciB1 MET 95 HA 0.03 0.14 0.76 -0.75 4.52 4.70 3hciB1 MET 95 HB2 0.06 0.12 -0.11 -0.04 2.15 2.19 3hciB1 MET 95 HB3 0.03 -0.01 -0.07 -0.04 2.03 1.94 3hciB1 MET 95 HG2 0.02 -0.02 -0.03 -0.04 2.63 2.56 3hciB1 MET 95 HG3 0.05 0.09 -0.20 -0.04 2.56 2.46 3hciB1 MET 95 HE3 -0.07 0.02 -0.06 -0.04 2.10 1.95 3hciB1 VAL 96 H 0.03 0.19 0.12 -0.55 8.24 8.03 3hciB1 VAL 96 HA 0.03 0.26 0.85 -0.75 4.13 4.51 3hciB1 VAL 96 HB 0.02 -0.03 0.16 -0.04 2.12 2.22 3hciB1 VAL 96 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.84 3hciB1 VAL 96 HG23 0.02 -0.00 -0.10 -0.04 0.95 0.82 3hciB1 ARG 97 H 0.04 0.70 0.33 -0.55 8.46 8.98 3hciB1 ARG 97 HA 0.02 0.17 0.80 -0.75 4.34 4.58 3hciB1 ARG 97 HB2 0.03 -0.00 -0.03 -0.04 1.90 1.85 3hciB1 ARG 97 HB3 -0.07 0.00 0.06 -0.04 1.80 1.75 3hciB1 ARG 97 HG2 0.09 0.05 -0.01 -0.04 1.67 1.76 3hciB1 ARG 97 HG3 0.02 -0.08 -0.51 -0.04 1.67 1.06 3hciB1 ARG 97 HD2 -0.21 -0.01 -0.07 -0.04 3.22 2.89 3hciB1 ARG 97 HD3 -0.05 -0.00 -0.09 -0.04 3.22 3.03 3hciB1 THR 98 H -0.07 0.26 0.20 -0.55 8.28 8.12 3hciB1 THR 98 HA 0.01 0.20 1.06 -0.75 4.39 4.91 3hciB1 THR 98 HB -0.10 0.09 0.24 -0.04 4.32 4.51 3hciB1 THR 98 HG23 -0.02 0.02 -0.11 -0.04 1.22 1.06 3hciB1 GLU 99 H 0.02 0.65 0.28 -0.55 8.60 9.00 3hciB1 GLU 99 HA -0.42 0.18 0.86 -0.75 4.29 4.16 3hciB1 GLU 99 HB2 -0.04 -0.07 0.08 -0.04 2.09 2.02 3hciB1 GLU 99 HB3 -0.00 0.00 0.08 -0.04 1.99 2.03 3hciB1 GLU 99 HG2 -0.05 0.04 -0.18 -0.04 2.34 2.10 3hciB1 GLU 99 HG3 -0.01 0.06 0.14 -0.04 2.34 2.49 3hciB1 ILE 100 H -0.23 0.51 0.16 -0.55 8.25 8.15 3hciB1 ILE 100 HA -0.01 0.37 0.91 -0.75 4.18 4.70 3hciB1 ILE 100 HB 0.08 0.01 -0.14 -0.04 1.89 1.81 3hciB1 ILE 100 HG12 -0.06 -0.06 -0.51 -0.04 1.49 0.82 3hciB1 ILE 100 HG13 -0.10 -0.18 -0.15 -0.04 1.21 0.73 3hciB1 ILE 100 HG23 0.11 0.00 -0.28 -0.04 0.93 0.72 3hciB1 ILE 100 HD13 0.24 0.02 -0.30 -0.04 0.88 0.80 3hciB1 VAL 101 H -0.01 0.69 0.24 -0.55 8.24 8.61 3hciB1 VAL 101 HA -0.05 0.22 0.96 -0.75 4.13 4.51 3hciB1 VAL 101 HB -0.01 0.00 -0.18 -0.04 2.12 1.89 3hciB1 VAL 101 HG13 0.04 -0.02 -0.25 -0.04 0.97 0.70 3hciB1 VAL 101 HG23 0.00 0.02 -0.22 -0.04 0.95 0.70 3hciB1 CYS 102 H -0.04 0.43 0.12 -0.55 8.50 8.45 3hciB1 CYS 102 HA -0.08 0.22 0.73 -0.75 4.58 4.71 3hciB1 CYS 102 HB2 -0.06 0.08 0.15 -0.04 2.97 3.10 3hciB1 CYS 102 HB3 -0.05 -0.15 0.20 -0.04 2.97 2.92 3hciB1 ALA 103 H -0.08 0.68 0.18 -0.55 8.40 8.64 3hciB1 ALA 103 HA -0.03 0.05 0.27 -0.75 4.34 3.88 3hciB1 ALA 103 HB3 -0.03 -0.02 -0.12 -0.04 1.41 1.19 3hciB1 ARG 104 H -0.09 -0.08 -0.32 -0.55 8.46 7.42 3hciB1 ARG 104 HA -0.05 0.39 0.60 -0.75 4.34 4.52 3hciB1 ARG 104 HB2 -0.11 0.01 -0.02 -0.04 1.90 1.73 3hciB1 ARG 104 HB3 -0.10 -0.19 0.04 -0.04 1.80 1.50 3hciB1 ARG 104 HG2 -0.05 -0.10 -0.25 -0.04 1.67 1.22 3hciB1 ARG 104 HG3 -0.04 0.18 -0.31 -0.04 1.67 1.45 3hciB1 ARG 104 HD2 -0.04 0.11 -0.13 -0.04 3.22 3.13 3hciB1 ARG 104 HD3 -0.06 0.05 -0.02 -0.04 3.22 3.15 3hciB1 CYS 105 H -0.06 -0.09 -0.04 -0.55 8.50 7.77 3hciB1 CYS 105 HA -0.03 0.34 0.95 -0.75 4.58 5.08 3hciB1 CYS 105 HB2 -0.03 0.07 0.10 -0.04 2.97 3.07 3hciB1 CYS 105 HB3 -0.04 0.01 -0.07 -0.04 2.97 2.83 3hciB1 ASP 106 H -0.03 0.43 -0.05 -0.55 8.40 8.20 3hciB1 ASP 106 HA -0.02 0.11 0.26 -0.75 4.63 4.23 3hciB1 ASP 106 HB2 -0.01 0.20 0.00 -0.04 2.71 2.86 3hciB1 ASP 106 HB3 0.00 -0.04 0.12 -0.04 2.70 2.74 3hciB1 SER 107 H -0.04 -0.13 -0.43 -0.55 8.46 7.32 3hciB1 SER 107 HA -0.06 0.26 0.53 -0.75 4.49 4.46 3hciB1 SER 107 HB2 -0.04 -0.21 0.07 -0.04 3.95 3.74 3hciB1 SER 107 HB3 -0.03 0.10 0.05 -0.04 3.93 4.00 3hciB1 HIS 108 H -0.02 0.66 0.41 -0.55 8.41 8.92 3hciB1 HIS 108 HA -0.07 0.07 0.65 -0.75 4.63 4.52 3hciB1 HIS 108 HB2 -0.28 -0.01 0.15 -0.04 3.26 3.08 3hciB1 HIS 108 HB3 -0.15 0.19 0.32 -0.04 3.20 3.51 3hciB1 HIS 108 HD2 -0.01 0.04 -0.16 -0.04 6.97 6.79 3hciB1 HIS 108 HE1 -0.31 -0.00 -0.02 -0.04 7.75 7.38 3hciB1 LEU 109 H -0.35 0.51 0.44 -0.55 8.37 8.43 3hciB1 LEU 109 HA -0.14 0.10 0.88 -0.75 4.35 4.44 3hciB1 LEU 109 HB2 -0.08 0.08 -0.07 -0.04 1.64 1.54 3hciB1 LEU 109 HB3 0.01 -0.07 -0.07 -0.04 1.64 1.47 3hciB1 LEU 109 HG -0.06 0.08 -0.12 -0.04 1.64 1.50 3hciB1 LEU 109 HD13 0.03 -0.01 -0.34 -0.04 0.93 0.57 3hciB1 LEU 109 HD23 -0.02 -0.01 -0.21 -0.04 0.89 0.61 3hciB1 GLY 110 H -0.59 0.33 0.29 -0.55 8.43 7.92 3hciB1 GLY 110 HA2 -0.34 0.02 0.33 -0.51 4.01 3.51 3hciB1 GLY 110 HA3 -0.20 0.30 0.70 -0.51 4.01 4.29 3hciB1 HIS 111 H -0.07 0.57 0.34 -0.55 8.41 8.71 3hciB1 HIS 111 HA -0.20 0.11 1.04 -0.75 4.63 4.82 3hciB1 HIS 111 HB2 -0.47 -0.07 0.01 -0.04 3.26 2.69 3hciB1 HIS 111 HB3 -0.82 0.11 0.09 -0.04 3.20 2.54 3hciB1 HIS 111 HD2 -0.11 -0.09 -0.52 -0.04 6.97 6.20 3hciB1 HIS 111 HE1 0.10 0.03 -0.14 -0.04 7.75 7.70 3hciB1 VAL 112 H -0.27 0.63 0.28 -0.55 8.24 8.32 3hciB1 VAL 112 HA -0.26 0.29 1.07 -0.75 4.13 4.47 3hciB1 VAL 112 HB -0.17 -0.05 -0.10 -0.04 2.12 1.76 3hciB1 VAL 112 HG13 -0.11 0.01 -0.07 -0.04 0.97 0.76 3hciB1 VAL 112 HG23 -0.50 0.00 -0.20 -0.04 0.95 0.21 3hciB1 PHE 113 H 0.00 0.73 0.39 -0.55 8.34 8.91 3hciB1 PHE 113 HA -0.01 0.23 1.00 -0.75 4.62 5.09 3hciB1 PHE 113 HB2 0.00 -0.03 0.11 -0.04 3.15 3.20 3hciB1 PHE 113 HB3 -0.01 0.02 0.09 -0.04 3.06 3.12 3hciB1 PHE 113 HD2 -0.03 0.03 -0.02 -0.04 7.28 7.21 3hciB1 PHE 113 HE2 -0.15 -0.01 -0.05 -0.04 7.38 7.13 3hciB1 PHE 113 HZ -0.33 0.00 -0.08 -0.04 7.32 6.87 3hciB1 PRO 114 HA 0.05 0.20 0.57 -0.51 4.44 4.76 3hciB1 PRO 114 HB2 0.04 0.05 0.20 -0.04 2.28 2.53 3hciB1 PRO 114 HB3 0.04 0.01 0.11 -0.04 2.02 2.14 3hciB1 PRO 114 HG2 0.07 0.04 0.01 -0.04 2.03 2.11 3hciB1 PRO 114 HG3 0.06 0.02 0.09 -0.04 2.03 2.16 3hciB1 PRO 114 HD2 0.22 0.07 0.21 -0.04 3.68 4.14 3hciB1 PRO 114 HD3 0.12 0.15 0.24 -0.04 3.65 4.12 3hciB1 ASP 115 H 0.13 -0.01 -0.55 -0.55 8.40 7.42 3hciB1 ASP 115 HA 0.05 0.24 0.88 -0.75 4.63 5.04 3hciB1 ASP 115 HB2 0.04 0.01 0.14 -0.04 2.71 2.85 3hciB1 ASP 115 HB3 0.03 -0.03 -0.03 -0.04 2.70 2.64 3hciB1 GLY 116 H 0.09 0.31 -0.23 -0.55 8.43 8.06 3hciB1 GLY 116 HA2 0.13 0.01 0.23 -0.51 4.01 3.87 3hciB1 GLY 116 HA3 0.12 0.07 -0.52 -0.51 4.01 3.17 3hciB1 PRO 117 HA -0.11 0.12 0.53 -0.51 4.44 4.46 3hciB1 PRO 117 HB2 -0.30 0.09 0.13 -0.04 2.28 2.16 3hciB1 PRO 117 HB3 -0.27 -0.03 0.07 -0.04 2.02 1.75 3hciB1 PRO 117 HG2 -0.37 0.15 -0.04 -0.04 2.03 1.73 3hciB1 PRO 117 HG3 -0.92 -0.02 -0.01 -0.04 2.03 1.04 3hciB1 PRO 117 HD2 -0.10 0.18 0.05 -0.04 3.68 3.77 3hciB1 PRO 117 HD3 -0.46 0.07 0.06 -0.04 3.65 3.28 3hciB1 PRO 118 HA -0.10 -0.04 0.46 -0.51 4.44 4.25 3hciB1 PRO 118 HB2 -0.21 0.03 -0.02 -0.04 2.28 2.05 3hciB1 PRO 118 HB3 -0.12 0.04 0.08 -0.04 2.02 1.98 3hciB1 PRO 118 HG2 -0.11 0.03 0.07 -0.04 2.03 1.97 3hciB1 PRO 118 HG3 -0.08 0.05 0.06 -0.04 2.03 2.01 3hciB1 PRO 118 HD2 -0.17 0.10 0.20 -0.04 3.68 3.77 3hciB1 PRO 118 HD3 -0.10 0.15 0.14 -0.04 3.65 3.80 3hciB1 PRO 119 HA -0.08 0.02 0.36 -0.51 4.44 4.23 3hciB1 PRO 119 HB2 -0.00 0.03 -0.01 -0.04 2.28 2.26 3hciB1 PRO 119 HB3 -0.05 0.00 0.08 -0.04 2.02 2.02 3hciB1 PRO 119 HG2 0.07 0.04 0.07 -0.04 2.03 2.17 3hciB1 PRO 119 HG3 -0.03 0.02 0.07 -0.04 2.03 2.05 3hciB1 PRO 119 HD2 0.07 0.14 0.13 -0.04 3.68 3.98 3hciB1 PRO 119 HD3 -0.35 0.22 0.61 -0.04 3.65 4.09 3hciB1 THR 120 H 0.02 0.27 0.15 -0.55 8.28 8.18 3hciB1 THR 120 HA 0.01 0.25 1.05 -0.75 4.39 4.95 3hciB1 THR 120 HB 0.05 -0.00 0.16 -0.04 4.32 4.49 3hciB1 THR 120 HG23 0.05 -0.01 -0.10 -0.04 1.22 1.12 3hciB1 GLY 121 H -0.00 0.23 -0.03 -0.55 8.43 8.08 3hciB1 GLY 121 HA2 -0.00 0.24 -0.04 -0.51 4.01 3.69 3hciB1 GLY 121 HA3 0.01 0.04 0.35 -0.51 4.01 3.91 3hciB1 GLU 122 H 0.08 0.05 -0.31 -0.55 8.60 7.88 3hciB1 GLU 122 HA 0.05 0.21 0.71 -0.75 4.29 4.50 3hciB1 GLU 122 HB2 0.12 0.01 -0.04 -0.04 2.09 2.15 3hciB1 GLU 122 HB3 -0.09 -0.04 -0.18 -0.04 1.99 1.64 3hciB1 GLU 122 HG2 -0.01 -0.01 -0.17 -0.04 2.34 2.11 3hciB1 GLU 122 HG3 0.04 0.15 -0.23 -0.04 2.34 2.26 3hciB1 ARG 123 H 0.09 0.70 0.39 -0.55 8.46 9.09 3hciB1 ARG 123 HA 0.34 0.31 0.97 -0.75 4.34 5.21 3hciB1 ARG 123 HB2 0.27 0.02 -0.10 -0.04 1.90 2.05 3hciB1 ARG 123 HB3 0.26 -0.12 0.10 -0.04 1.80 1.99 3hciB1 ARG 123 HG2 0.21 0.06 -0.11 -0.04 1.67 1.79 3hciB1 ARG 123 HG3 0.57 0.03 -0.09 -0.04 1.67 2.14 3hciB1 ARG 123 HD2 0.15 -0.03 -0.27 -0.04 3.22 3.03 3hciB1 ARG 123 HD3 0.02 -0.05 -0.10 -0.04 3.22 3.04 3hciB1 HIS 124 H 0.33 0.84 0.26 -0.55 8.41 9.30 3hciB1 HIS 124 HA 0.05 0.17 0.93 -0.75 4.63 5.03 3hciB1 HIS 124 HB2 0.01 -0.05 0.12 -0.04 3.26 3.31 3hciB1 HIS 124 HB3 -0.10 0.00 -0.12 -0.04 3.20 2.94 3hciB1 HIS 124 HD2 0.27 0.12 -0.43 -0.04 6.97 6.89 3hciB1 HIS 124 HE1 0.11 0.02 -0.16 -0.04 7.75 7.68 3hciB1 SER 125 H 0.04 0.79 0.34 -0.55 8.46 9.09 3hciB1 SER 125 HA 0.02 0.13 0.69 -0.75 4.49 4.58 3hciB1 SER 125 HB2 0.35 0.01 0.00 -0.04 3.95 4.27 3hciB1 SER 125 HB3 0.12 -0.11 0.13 -0.04 3.93 4.03 3hciB1 LEU 126 H -0.00 0.52 0.18 -0.55 8.37 8.53 3hciB1 LEU 126 HA -0.06 0.23 0.83 -0.75 4.35 4.60 3hciB1 LEU 126 HB2 -0.01 0.17 -0.06 -0.04 1.64 1.70 3hciB1 LEU 126 HB3 0.03 -0.03 -0.25 -0.04 1.64 1.35 3hciB1 LEU 126 HG -0.24 -0.05 -0.25 -0.04 1.64 1.07 3hciB1 LEU 126 HD13 0.05 0.02 -0.22 -0.04 0.93 0.74 3hciB1 LEU 126 HD23 -0.38 0.04 -0.53 -0.04 0.89 -0.03 3hciB1 ASN 127 H -0.02 0.72 0.32 -0.55 8.53 9.01 3hciB1 ASN 127 HA 0.24 0.08 0.92 -0.75 4.76 5.24 3hciB1 ASN 127 HB2 0.06 0.13 0.20 -0.04 2.88 3.24 3hciB1 ASN 127 HB3 0.13 -0.18 0.10 -0.04 2.79 2.80 3hciB1 ASN 127 HD21 0.11 0.04 -0.05 -0.04 7.03 7.09 3hciB1 ASN 127 HD22 -0.07 0.22 -0.17 -0.04 7.74 7.67 3hciB1 SER 128 H 0.17 0.18 0.11 -0.55 8.46 8.38 3hciB1 SER 128 HA 0.30 0.16 0.42 -0.75 4.49 4.61 3hciB1 SER 128 HB2 0.05 -0.04 0.16 -0.04 3.95 4.08 3hciB1 SER 128 HB3 0.03 0.00 0.05 -0.04 3.93 3.97 3hciB1 VAL 129 H 0.11 0.02 -0.14 -0.55 8.24 7.68 3hciB1 VAL 129 HA 0.06 0.10 0.42 -0.75 4.13 3.96 3hciB1 VAL 129 HB 0.09 -0.07 0.06 -0.04 2.12 2.16 3hciB1 VAL 129 HG13 0.07 0.03 -0.18 -0.04 0.97 0.85 3hciB1 VAL 129 HG23 0.04 -0.01 0.00 -0.04 0.95 0.95 3hciB1 SER 130 H 0.10 0.19 -0.42 -0.55 8.46 7.79 3hciB1 SER 130 HA 0.06 0.03 0.56 -0.75 4.49 4.38 3hciB1 SER 130 HB2 0.04 0.18 0.18 -0.04 3.95 4.32 3hciB1 SER 130 HB3 0.02 -0.10 0.18 -0.04 3.93 3.99 3hciB1 LEU 131 H 0.21 0.58 -0.34 -0.55 8.37 8.27 3hciB1 LEU 131 HA 0.14 0.22 1.04 -0.75 4.35 5.01 3hciB1 LEU 131 HB2 0.38 -0.02 0.08 -0.04 1.64 2.04 3hciB1 LEU 131 HB3 0.25 -0.00 -0.01 -0.04 1.64 1.84 3hciB1 LEU 131 HG 0.13 0.05 -0.21 -0.04 1.64 1.57 3hciB1 LEU 131 HD13 0.06 -0.04 -0.17 -0.04 0.93 0.74 3hciB1 LEU 131 HD23 0.15 -0.00 -0.23 -0.04 0.89 0.76 3hciB1 ALA 132 H 0.13 0.56 0.24 -0.55 8.40 8.78 3hciB1 ALA 132 HA 0.42 0.13 0.63 -0.75 4.34 4.77 3hciB1 ALA 132 HB3 0.11 0.02 -0.01 -0.04 1.41 1.48 3hciB1 PHE 133 H 0.22 0.21 0.14 -0.55 8.34 8.35 3hciB1 PHE 133 HA -0.42 0.28 1.03 -0.75 4.62 4.77 3hciB1 PHE 133 HB2 -1.15 -0.03 -0.19 -0.04 3.15 1.75 3hciB1 PHE 133 HB3 -0.20 -0.02 0.01 -0.04 3.06 2.81 3hciB1 PHE 133 HD2 -0.88 -0.01 -0.31 -0.04 7.28 6.04 3hciB1 PHE 133 HE2 -0.28 -0.02 -0.38 -0.04 7.38 6.66 3hciB1 PHE 133 HZ -0.11 0.06 -0.85 -0.04 7.32 6.38 3hciB1 THR 134 H -0.85 0.62 0.27 -0.55 8.28 7.77 3hciB1 THR 134 HA -0.35 0.14 0.87 -0.75 4.39 4.29 3hciB1 THR 134 HB -0.28 -0.05 0.11 -0.04 4.32 4.05 3hciB1 THR 134 HG23 -0.16 0.04 -0.25 -0.04 1.22 0.82 3hciB1 GLU 135 H -0.31 0.14 0.10 -0.55 8.60 8.00 3hciB1 GLU 135 HA -0.40 0.18 0.56 -0.75 4.29 3.87 3hciB1 GLU 135 HB2 -0.09 -0.03 0.09 -0.04 2.09 2.02 3hciB1 GLU 135 HB3 -0.04 0.11 0.06 -0.04 1.99 2.07 3hciB1 GLU 135 HG2 0.14 0.02 -0.01 -0.04 2.34 2.46 3hciB1 GLU 135 HG3 -0.00 -0.02 0.03 -0.04 2.34 2.30 3hciB1 ASP 136 H -0.06 0.42 0.13 -0.55 8.40 8.34 3hciB1 ASP 136 HA -0.05 0.08 0.44 -0.75 4.63 4.35 3hciB1 ASP 136 HB2 0.01 -0.02 0.06 -0.04 2.71 2.72 3hciB1 ASP 136 HB3 0.01 0.06 -0.04 -0.04 2.70 2.68 3hciB1 GLY 137 H -0.03 0.31 0.16 -0.55 8.43 8.33 3hciB1 GLY 137 HA2 -0.01 -0.01 0.33 -0.51 4.01 3.82 3hciB1 GLY 137 HA3 -0.01 0.13 0.69 -0.51 4.01 4.30 3hciB1 GLN 138 H -0.06 0.40 -0.26 -0.55 8.47 8.00 3hciB1 GLN 138 HA -0.03 0.09 0.48 -0.75 4.36 4.15 3hciB1 GLN 138 HB2 -0.09 0.01 0.04 -0.04 2.15 2.06 3hciB1 GLN 138 HB3 -0.05 0.09 0.11 -0.04 2.02 2.14 3hciB1 GLN 138 HG2 -0.05 0.01 -0.06 -0.04 2.40 2.25 3hciB1 GLN 138 HG3 -0.05 -0.06 0.04 -0.04 2.39 2.28 3hciB1 GLN 138 HE21 -0.01 -0.02 0.00 -0.04 6.97 6.90 3hciB1 GLN 138 HE22 -0.02 0.03 0.05 -0.04 7.69 7.71 3hciB1 PRO 139 HA -0.02 0.09 0.54 -0.51 4.44 4.54 3hciB1 PRO 139 HB2 -0.02 0.04 -0.07 -0.04 2.28 2.18 3hciB1 PRO 139 HB3 -0.02 0.09 0.03 -0.04 2.02 2.08 3hciB1 PRO 139 HG2 -0.02 0.01 0.05 -0.04 2.03 2.03 3hciB1 PRO 139 HG3 -0.02 0.05 0.05 -0.04 2.03 2.07 3hciB1 PRO 139 HD2 -0.03 0.05 0.19 -0.04 3.68 3.86 3hciB1 PRO 139 HD3 -0.02 0.10 0.20 -0.04 3.65 3.89 3hciB1 LEU 140 H -0.02 0.25 0.05 -0.55 8.37 8.11 3hciB1 LEU 140 HA -0.05 0.05 0.58 -0.75 4.35 4.17 3hciB1 LEU 140 HB2 0.01 0.24 0.13 -0.04 1.64 1.98 3hciB1 LEU 140 HB3 -0.01 -0.09 0.06 -0.04 1.64 1.57 3hciB1 LEU 140 HG 0.01 0.06 -0.05 -0.04 1.64 1.62 3hciB1 LEU 140 HD13 0.14 0.01 0.02 -0.04 0.93 1.07 3hciB1 LEU 140 HD23 -0.07 -0.03 -0.03 -0.04 0.89 0.72 3hciB1 PRO 141 HA -0.02 0.08 0.24 -0.51 4.44 4.23 3hciB1 PRO 141 HB2 -0.02 0.03 -0.10 -0.04 2.28 2.15 3hciB1 PRO 141 HB3 -0.01 0.02 0.04 -0.04 2.02 2.02 3hciB1 PRO 141 HG2 -0.04 -0.01 0.10 -0.04 2.03 2.04 3hciB1 PRO 141 HG3 -0.04 0.01 -0.01 -0.04 2.03 1.95 3hciB1 PRO 141 HD2 -0.06 0.09 0.19 -0.04 3.68 3.85 3hciB1 PRO 141 HD3 -0.06 0.14 0.12 -0.04 3.65 3.81 3hciB1 ASN 142 H -0.02 0.08 -0.20 -0.55 8.53 7.84 3hciB1 ASN 142 HA -0.01 -0.01 0.27 -0.75 4.76 4.26 3hciB1 ASN 142 HB2 -0.00 0.14 -0.13 -0.04 2.88 2.84 3hciB1 ASN 142 HB3 -0.01 0.13 -0.09 -0.04 2.79 2.78 3hciB1 ASN 142 HD21 -0.02 0.31 -0.05 -0.04 7.03 7.23 3hciB1 ASN 142 HD22 -0.02 0.11 -0.11 -0.04 7.74 7.68 3hciB1 PRO 143 HA -0.01 0.15 0.33 -0.51 4.44 4.40 3hciB1 PRO 143 HB2 -0.01 0.03 -0.07 -0.04 2.28 2.19 3hciB1 PRO 143 HB3 -0.01 0.04 -0.00 -0.04 2.02 2.01 3hciB1 PRO 143 HG2 -0.02 0.03 -0.11 -0.04 2.03 1.89 3hciB1 PRO 143 HG3 -0.01 0.08 -0.25 -0.04 2.03 1.80 3hciB1 PRO 143 HD2 -0.02 0.11 -0.09 -0.04 3.68 3.63 3hciB1 PRO 143 HD3 -0.02 0.05 -0.35 -0.04 3.65 3.29 3hciB1 LEU 144 H -0.01 0.07 -0.40 -0.55 8.37 7.47 3hciB1 LEU 144 HA -0.01 0.15 0.61 -0.75 4.35 4.35 3hciB1 LEU 144 HB2 -0.01 -0.03 -0.04 -0.04 1.64 1.52 3hciB1 LEU 144 HB3 -0.01 -0.01 0.02 -0.04 1.64 1.59 3hciB1 LEU 144 HG -0.02 0.01 -0.07 -0.04 1.64 1.52 3hciB1 LEU 144 HD13 -0.02 0.01 -0.04 -0.04 0.93 0.83 3hciB1 LEU 144 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.79 3hciB1 GLN 145 H -0.01 0.40 -0.30 -0.55 8.47 8.01 3hciB1 GLN 145 HA -0.01 0.11 0.28 -0.75 4.36 3.99 3hciB1 GLN 145 HB2 -0.01 0.01 -0.41 -0.04 2.15 1.70 3hciB1 GLN 145 HB3 -0.01 0.01 0.20 -0.04 2.02 2.18 3hciB1 GLN 145 HG2 -0.01 -0.06 0.05 -0.04 2.40 2.33 3hciB1 GLN 145 HG3 -0.01 0.06 0.03 -0.04 2.39 2.43 3hciB1 GLN 145 HE21 -0.01 -0.05 -0.01 -0.04 6.97 6.86 3hciB1 GLN 145 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.65 3hciB1 ARG 146 H -0.01 -0.00 -0.11 -0.55 8.46 7.79 3hciB1 ARG 146 HA -0.02 0.15 0.60 -0.75 4.34 4.32 3hciB1 ARG 146 HB2 0.00 -0.02 0.01 -0.04 1.90 1.85 3hciB1 ARG 146 HB3 -0.01 -0.10 0.07 -0.04 1.80 1.72 3hciB1 ARG 146 HG2 -0.01 0.01 -0.34 -0.04 1.67 1.30 3hciB1 ARG 146 HG3 -0.01 0.05 -0.07 -0.04 1.67 1.61 3hciB1 ARG 146 HD2 -0.01 -0.09 -0.02 -0.04 3.22 3.07 3hciB1 ARG 146 HD3 -0.01 0.02 -0.04 -0.04 3.22 3.15 3hciB1 ALA 147 H -0.03 0.04 0.10 -0.55 8.40 7.97 3hciB1 ALA 147 HA -0.05 0.23 0.53 -0.75 4.34 4.29 3hciB1 ALA 147 HB3 -0.04 -0.02 0.15 -0.04 1.41 1.45 3hciB1 GLY 148 H -0.08 0.11 0.16 -0.55 8.43 8.08 3hciB1 GLY 148 HA2 -0.12 0.05 0.38 -0.51 4.01 3.81 3hciB1 GLY 148 HA3 -0.19 0.24 0.53 -0.51 4.01 4.08 3hciB1 ALA 149 H -0.47 0.47 0.22 -0.55 8.40 8.07 3hciB1 ALA 149 HA -0.22 0.08 0.40 -0.75 4.34 3.85 3hciB1 ALA 149 HB3 -0.49 0.00 0.06 -0.04 1.41 0.94 3hciB1 GLU 150 H -0.45 0.21 -0.53 -0.55 8.60 7.29 3hciB1 GLU 150 HA 0.03 0.09 0.49 -0.75 4.29 4.14 3hciB1 GLU 150 HB2 -0.05 -0.12 0.05 -0.04 2.09 1.93 3hciB1 GLU 150 HB3 -0.05 0.22 -0.13 -0.04 1.99 2.00 3hciB1 GLU 150 HG2 0.04 0.02 -0.01 -0.04 2.34 2.35 3hciB1 GLU 150 HG3 0.19 -0.00 0.06 -0.04 2.34 2.55 3hciB1 THR 151 H -0.12 0.31 -0.30 -0.55 8.28 7.62 3hciB1 THR 151 HA -0.04 0.14 0.58 -0.75 4.39 4.33 3hciB1 THR 151 HB -0.04 -0.04 0.11 -0.04 4.32 4.31 3hciB1 THR 151 HG23 -0.04 -0.01 -0.01 -0.04 1.22 1.11 3hciB1 GLN 152 H -0.07 0.21 -0.62 -0.55 8.47 7.45 3hciB1 GLN 152 HA -0.02 0.12 0.73 -0.75 4.36 4.43 3hciB1 GLN 152 HB2 -0.05 0.11 0.08 -0.04 2.15 2.24 3hciB1 GLN 152 HB3 -0.02 0.02 0.07 -0.04 2.02 2.05 3hciB1 GLN 152 HG2 -0.03 0.00 -0.04 -0.04 2.40 2.29 3hciB1 GLN 152 HG3 -0.06 -0.06 -0.22 -0.04 2.39 2.02 3hciB1 GLN 152 HE21 -0.04 -0.05 -0.04 -0.04 6.97 6.80 3hciB1 GLN 152 HE22 -0.04 0.00 -0.05 -0.04 7.69 7.57 3hciB1 PRO 153 HA -0.01 0.18 0.26 -0.51 4.44 4.37 3hciB1 PRO 153 HB2 -0.00 -0.07 -0.04 -0.04 2.28 2.13 3hciB1 PRO 153 HB3 -0.01 0.25 0.04 -0.04 2.02 2.26 3hciB1 PRO 153 HG2 0.00 -0.03 0.03 -0.04 2.03 2.00 3hciB1 PRO 153 HG3 -0.00 0.02 0.07 -0.04 2.03 2.07 3hciB1 PRO 153 HD2 -0.01 0.02 0.20 -0.04 3.68 3.85 3hciB1 PRO 153 HD3 -0.01 0.14 0.15 -0.04 3.65 3.89 3hciB1 ALA 154 H -0.02 0.42 0.00 -0.55 8.40 8.26 3hciB1 ALA 154 HA 0.06 0.18 0.17 -0.75 4.34 4.00 3hciB1 ALA 154 HB3 -0.07 0.00 -0.03 -0.04 1.41 1.27