============================================================================= 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 -4.124 37.391 40.745 -99.200 -91.000 HIS 30 0.900 8.553 44.523 63.117 -99.200 -91.000 HIS 31 0.900 11.614 38.317 59.195 -99.200 -91.000 PHE 37 1.000 -1.669 21.842 67.558 -99.200 -91.000 PHE 41 1.000 -8.101 32.409 57.655 -99.200 -91.000 TYR 50 0.840 -7.030 29.608 53.086 -99.200 -91.000 PHE 60 1.000 0.374 29.137 50.307 -99.200 -91.000 PHE 66 1.000 -0.139 19.317 54.103 -99.200 -91.000 TRP 72 1.040 1.892 27.481 63.137 -99.200 -91.000 TRP6 72 1.020 3.624 26.231 64.154 -99.200 -91.000 PHE 75 1.000 -2.927 26.705 52.463 -99.200 -91.000 PHE 76 1.000 -1.342 19.653 47.423 -99.200 -91.000 TYR 79 0.840 -4.210 32.001 42.712 -99.200 -91.000 HIS 83 0.900 0.347 34.872 42.396 -99.200 -91.000 TYR 92 0.840 13.948 31.246 67.201 -99.200 -91.000 HIS 107 0.900 7.433 35.110 58.643 -99.200 -91.000 HIS 110 0.900 10.014 29.733 58.816 -99.200 -91.000 PHE 112 1.000 9.538 23.695 57.676 -99.200 -91.000 HIS 123 0.900 4.739 26.374 49.943 -99.200 -91.000 PHE 132 1.000 -11.674 30.922 52.534 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hciA1 SER 2 HA 0.15 -0.08 0.21 -0.75 4.49 4.02 3hciA1 SER 2 HB2 0.24 -0.04 0.00 -0.04 3.95 4.12 3hciA1 SER 2 HB3 0.18 0.10 0.02 -0.04 3.93 4.19 3hciA1 GLN 3 H 0.22 0.12 0.07 -0.55 8.47 8.33 3hciA1 GLN 3 HA -0.02 0.19 0.69 -0.75 4.36 4.47 3hciA1 GLN 3 HB2 -0.12 0.01 0.06 -0.04 2.15 2.06 3hciA1 GLN 3 HB3 -0.18 -0.10 0.20 -0.04 2.02 1.91 3hciA1 GLN 3 HG2 -0.01 0.05 -0.00 -0.04 2.40 2.40 3hciA1 GLN 3 HG3 0.05 0.01 0.04 -0.04 2.39 2.45 3hciA1 GLN 3 HE21 -0.05 0.03 0.01 -0.04 6.97 6.92 3hciA1 GLN 3 HE22 -0.09 -0.06 0.05 -0.04 7.69 7.56 3hciA1 PHE 4 H 0.34 0.09 -0.42 -0.55 8.34 7.79 3hciA1 PHE 4 HA -0.02 0.14 0.86 -0.75 4.62 4.85 3hciA1 PHE 4 HB2 -0.09 -0.00 -0.08 -0.04 3.15 2.93 3hciA1 PHE 4 HB3 -0.14 0.08 -0.14 -0.04 3.06 2.82 3hciA1 PHE 4 HD2 0.07 -0.04 -0.08 -0.04 7.28 7.19 3hciA1 PHE 4 HE2 0.08 0.05 -0.13 -0.04 7.38 7.33 3hciA1 PHE 4 HZ -0.04 0.10 -0.16 -0.04 7.32 7.18 3hciA1 ASP 5 H 0.06 0.18 0.07 -0.55 8.40 8.15 3hciA1 ASP 5 HA 0.01 0.09 0.59 -0.75 4.63 4.57 3hciA1 ASP 5 HB2 -0.01 0.02 0.08 -0.04 2.71 2.75 3hciA1 ASP 5 HB3 0.01 0.02 0.17 -0.04 2.70 2.85 3hciA1 LEU 6 H 0.00 0.22 0.10 -0.55 8.37 8.14 3hciA1 LEU 6 HA -0.07 0.10 0.33 -0.75 4.35 3.95 3hciA1 LEU 6 HB2 -0.02 0.00 0.02 -0.04 1.64 1.60 3hciA1 LEU 6 HB3 -0.06 0.05 0.04 -0.04 1.64 1.64 3hciA1 LEU 6 HG 0.01 0.14 -0.11 -0.04 1.64 1.64 3hciA1 LEU 6 HD13 0.04 0.01 -0.08 -0.04 0.93 0.86 3hciA1 LEU 6 HD23 -0.29 -0.03 -0.22 -0.04 0.89 0.31 3hciA1 THR 7 H -0.02 -0.03 -0.56 -0.55 8.28 7.13 3hciA1 THR 7 HA -0.02 0.09 0.39 -0.75 4.39 4.10 3hciA1 THR 7 HB -0.02 -0.00 -0.01 -0.04 4.32 4.25 3hciA1 THR 7 HG23 -0.01 0.04 -0.05 -0.04 1.22 1.16 3hciA1 PRO 8 HA -0.04 0.19 0.41 -0.51 4.44 4.49 3hciA1 PRO 8 HB2 -0.02 -0.09 -0.00 -0.04 2.28 2.12 3hciA1 PRO 8 HB3 -0.03 0.10 0.15 -0.04 2.02 2.21 3hciA1 PRO 8 HG2 -0.02 -0.08 0.11 -0.04 2.03 2.00 3hciA1 PRO 8 HG3 -0.03 0.19 0.19 -0.04 2.03 2.35 3hciA1 PRO 8 HD2 -0.02 -0.04 0.20 -0.04 3.68 3.78 3hciA1 PRO 8 HD3 -0.02 0.22 0.32 -0.04 3.65 4.13 3hciA1 PRO 9 HA -0.02 0.04 0.60 -0.51 4.44 4.55 3hciA1 PRO 9 HB2 -0.02 -0.05 -0.14 -0.04 2.28 2.03 3hciA1 PRO 9 HB3 -0.02 0.04 0.02 -0.04 2.02 2.01 3hciA1 PRO 9 HG2 -0.03 0.02 0.02 -0.04 2.03 2.01 3hciA1 PRO 9 HG3 -0.03 -0.01 -0.04 -0.04 2.03 1.91 3hciA1 PRO 9 HD2 -0.04 0.21 0.09 -0.04 3.68 3.91 3hciA1 PRO 9 HD3 -0.04 0.10 0.00 -0.04 3.65 3.67 3hciA1 SER 10 H -0.01 0.06 0.16 -0.55 8.46 8.12 3hciA1 SER 10 HA -0.01 0.23 0.55 -0.75 4.49 4.51 3hciA1 SER 10 HB2 -0.01 0.03 0.15 -0.04 3.95 4.09 3hciA1 SER 10 HB3 -0.01 0.11 0.13 -0.04 3.93 4.12 3hciA1 PRO 11 HA -0.01 0.11 0.32 -0.51 4.44 4.36 3hciA1 PRO 11 HB2 -0.00 -0.01 0.07 -0.04 2.28 2.29 3hciA1 PRO 11 HB3 -0.00 0.07 0.09 -0.04 2.02 2.13 3hciA1 PRO 11 HG2 -0.00 0.05 0.09 -0.04 2.03 2.13 3hciA1 PRO 11 HG3 -0.01 0.10 0.10 -0.04 2.03 2.19 3hciA1 PRO 11 HD2 -0.01 0.06 0.20 -0.04 3.68 3.90 3hciA1 PRO 11 HD3 -0.01 0.21 0.22 -0.04 3.65 4.04 3hciA1 ALA 12 H -0.01 0.09 -0.29 -0.55 8.40 7.64 3hciA1 ALA 12 HA -0.00 0.09 0.45 -0.75 4.34 4.12 3hciA1 ALA 12 HB3 -0.00 0.02 0.04 -0.04 1.41 1.42 3hciA1 GLN 13 H -0.01 0.09 -0.08 -0.55 8.47 7.93 3hciA1 GLN 13 HA -0.01 0.08 0.45 -0.75 4.36 4.13 3hciA1 GLN 13 HB2 -0.01 -0.07 0.14 -0.04 2.15 2.17 3hciA1 GLN 13 HB3 -0.02 0.06 -0.06 -0.04 2.02 1.97 3hciA1 GLN 13 HG2 -0.01 0.06 0.06 -0.04 2.40 2.46 3hciA1 GLN 13 HG3 -0.01 0.08 0.05 -0.04 2.39 2.47 3hciA1 GLN 13 HE21 -0.01 -0.03 -0.04 -0.04 6.97 6.86 3hciA1 GLN 13 HE22 -0.01 0.08 -0.03 -0.04 7.69 7.69 3hciA1 ARG 14 H -0.01 0.59 -0.31 -0.55 8.46 8.17 3hciA1 ARG 14 HA -0.02 0.03 0.39 -0.75 4.34 3.99 3hciA1 ARG 14 HB2 -0.02 0.11 -0.16 -0.04 1.90 1.79 3hciA1 ARG 14 HB3 -0.01 0.08 0.06 -0.04 1.80 1.89 3hciA1 ARG 14 HG2 -0.02 -0.05 -0.16 -0.04 1.67 1.39 3hciA1 ARG 14 HG3 -0.03 -0.01 -0.01 -0.04 1.67 1.59 3hciA1 ARG 14 HD2 -0.02 0.07 -0.05 -0.04 3.22 3.18 3hciA1 ARG 14 HD3 -0.02 -0.05 -0.04 -0.04 3.22 3.07 3hciA1 ASP 15 H -0.01 0.63 -0.03 -0.55 8.40 8.45 3hciA1 ASP 15 HA -0.00 -0.00 0.37 -0.75 4.63 4.24 3hciA1 ASP 15 HB2 -0.00 0.06 0.12 -0.04 2.71 2.85 3hciA1 ASP 15 HB3 0.00 -0.04 0.03 -0.04 2.70 2.65 3hciA1 ALA 16 H -0.01 0.49 -0.25 -0.55 8.40 8.08 3hciA1 ALA 16 HA -0.00 -0.01 0.45 -0.75 4.34 4.03 3hciA1 ALA 16 HB3 -0.00 0.03 0.10 -0.04 1.41 1.49 3hciA1 LEU 17 H -0.01 0.44 -0.22 -0.55 8.37 8.03 3hciA1 LEU 17 HA -0.00 0.07 0.49 -0.75 4.35 4.15 3hciA1 LEU 17 HB2 -0.01 0.04 0.12 -0.04 1.64 1.74 3hciA1 LEU 17 HB3 -0.01 0.07 0.03 -0.04 1.64 1.69 3hciA1 LEU 17 HG -0.01 0.16 0.07 -0.04 1.64 1.81 3hciA1 LEU 17 HD13 -0.02 -0.01 -0.11 -0.04 0.93 0.75 3hciA1 LEU 17 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.80 3hciA1 ILE 18 H -0.01 0.62 0.03 -0.55 8.25 8.35 3hciA1 ILE 18 HA -0.00 -0.01 0.39 -0.75 4.18 3.80 3hciA1 ILE 18 HB -0.00 0.03 0.12 -0.04 1.89 1.99 3hciA1 ILE 18 HG12 -0.02 -0.07 -0.00 -0.04 1.49 1.36 3hciA1 ILE 18 HG13 -0.02 0.14 0.02 -0.04 1.21 1.31 3hciA1 ILE 18 HG23 0.01 -0.02 -0.15 -0.04 0.93 0.72 3hciA1 ILE 18 HD13 -0.02 -0.02 -0.11 -0.04 0.88 0.68 3hciA1 ALA 19 H 0.00 0.55 -0.28 -0.55 8.40 8.12 3hciA1 ALA 19 HA 0.01 -0.03 0.39 -0.75 4.34 3.96 3hciA1 ALA 19 HB3 0.01 0.04 0.10 -0.04 1.41 1.51 3hciA1 GLY 20 H 0.01 0.37 -0.51 -0.55 8.43 7.75 3hciA1 GLY 20 HA2 0.01 0.01 0.47 -0.51 4.01 3.99 3hciA1 GLY 20 HA3 0.01 0.01 0.33 -0.51 4.01 3.85 3hciA1 LEU 21 H 0.01 0.45 -0.56 -0.55 8.37 7.73 3hciA1 LEU 21 HA 0.02 0.03 0.61 -0.75 4.35 4.26 3hciA1 LEU 21 HB2 0.01 0.34 0.15 -0.04 1.64 2.10 3hciA1 LEU 21 HB3 0.02 -0.03 -0.06 -0.04 1.64 1.53 3hciA1 LEU 21 HG 0.02 -0.18 -0.11 -0.04 1.64 1.33 3hciA1 LEU 21 HD13 0.01 0.03 -0.16 -0.04 0.93 0.77 3hciA1 LEU 21 HD23 0.00 -0.03 -0.12 -0.04 0.89 0.70 3hciA1 SER 22 H 0.03 0.09 0.16 -0.55 8.46 8.19 3hciA1 SER 22 HA 0.02 0.16 0.42 -0.75 4.49 4.34 3hciA1 SER 22 HB2 0.03 -0.23 0.14 -0.04 3.95 3.85 3hciA1 SER 22 HB3 0.03 -0.16 0.19 -0.04 3.93 3.95 3hciA1 ASP 23 H 0.03 0.16 0.19 -0.55 8.40 8.23 3hciA1 ASP 23 HA 0.04 0.21 0.63 -0.75 4.63 4.75 3hciA1 ASP 23 HB2 0.02 -0.04 0.21 -0.04 2.71 2.87 3hciA1 ASP 23 HB3 0.03 0.03 -0.00 -0.04 2.70 2.71 3hciA1 GLU 24 H 0.03 0.10 0.01 -0.55 8.60 8.20 3hciA1 GLU 24 HA 0.05 0.13 0.36 -0.75 4.29 4.07 3hciA1 GLU 24 HB2 0.04 0.06 0.08 -0.04 2.09 2.23 3hciA1 GLU 24 HB3 0.04 -0.01 0.10 -0.04 1.99 2.07 3hciA1 GLU 24 HG2 0.05 0.04 -0.03 -0.04 2.34 2.36 3hciA1 GLU 24 HG3 0.06 -0.01 -0.24 -0.04 2.34 2.10 3hciA1 GLU 25 H 0.04 0.02 -0.25 -0.55 8.60 7.86 3hciA1 GLU 25 HA 0.06 0.06 0.37 -0.75 4.29 4.02 3hciA1 GLU 25 HB2 0.04 -0.08 0.09 -0.04 2.09 2.09 3hciA1 GLU 25 HB3 0.04 0.12 -0.05 -0.04 1.99 2.06 3hciA1 GLU 25 HG2 0.06 0.21 0.08 -0.04 2.34 2.64 3hciA1 GLU 25 HG3 0.05 -0.12 0.06 -0.04 2.34 2.28 3hciA1 GLN 26 H 0.05 0.40 -0.51 -0.55 8.47 7.86 3hciA1 GLN 26 HA 0.03 0.02 0.46 -0.75 4.36 4.12 3hciA1 GLN 26 HB2 0.07 0.18 0.15 -0.04 2.15 2.51 3hciA1 GLN 26 HB3 0.13 -0.05 -0.07 -0.04 2.02 1.99 3hciA1 GLN 26 HG2 0.03 -0.08 0.00 -0.04 2.40 2.32 3hciA1 GLN 26 HG3 0.04 0.09 -0.06 -0.04 2.39 2.41 3hciA1 GLN 26 HE21 0.03 -0.07 -0.05 -0.04 6.97 6.84 3hciA1 GLN 26 HE22 0.02 0.10 -0.05 -0.04 7.69 7.72 3hciA1 ARG 27 H 0.08 0.33 -0.24 -0.55 8.46 8.09 3hciA1 ARG 27 HA 0.17 0.06 0.32 -0.75 4.34 4.14 3hciA1 ARG 27 HB2 0.06 0.04 0.07 -0.04 1.90 2.04 3hciA1 ARG 27 HB3 0.07 0.07 0.10 -0.04 1.80 2.00 3hciA1 ARG 27 HG2 0.08 -0.03 -0.17 -0.04 1.67 1.51 3hciA1 ARG 27 HG3 0.05 0.02 0.01 -0.04 1.67 1.71 3hciA1 ARG 27 HD2 0.05 0.01 -0.04 -0.04 3.22 3.20 3hciA1 ARG 27 HD3 0.05 -0.03 -0.04 -0.04 3.22 3.16 3hciA1 VAL 28 H 0.08 0.42 -0.26 -0.55 8.24 7.94 3hciA1 VAL 28 HA 0.09 0.02 0.44 -0.75 4.13 3.92 3hciA1 VAL 28 HB 0.08 0.03 0.02 -0.04 2.12 2.21 3hciA1 VAL 28 HG13 0.15 0.07 -0.22 -0.04 0.97 0.93 3hciA1 VAL 28 HG23 0.10 -0.03 -0.28 -0.04 0.95 0.70 3hciA1 LEU 29 H 0.04 0.58 0.02 -0.55 8.37 8.46 3hciA1 LEU 29 HA 0.03 0.18 0.38 -0.75 4.35 4.19 3hciA1 LEU 29 HB2 0.00 0.18 0.17 -0.04 1.64 1.95 3hciA1 LEU 29 HB3 -0.02 -0.09 0.03 -0.04 1.64 1.52 3hciA1 LEU 29 HG 0.03 -0.05 0.06 -0.04 1.64 1.64 3hciA1 LEU 29 HD13 0.02 0.00 -0.04 -0.04 0.93 0.87 3hciA1 LEU 29 HD23 -0.01 0.05 0.09 -0.04 0.89 0.98 3hciA1 LEU 30 H -0.06 0.48 -0.09 -0.55 8.37 8.15 3hciA1 LEU 30 HA -0.22 0.15 0.77 -0.75 4.35 4.30 3hciA1 LEU 30 HB2 -0.35 0.14 0.05 -0.04 1.64 1.43 3hciA1 LEU 30 HB3 -0.38 -0.03 0.12 -0.04 1.64 1.32 3hciA1 LEU 30 HG -0.07 -0.05 0.02 -0.04 1.64 1.50 3hciA1 LEU 30 HD13 -0.04 -0.00 -0.01 -0.04 0.93 0.83 3hciA1 LEU 30 HD23 -0.08 -0.00 -0.10 -0.04 0.89 0.66 3hciA1 HIS 31 H -0.06 0.17 -0.37 -0.55 8.41 7.60 3hciA1 HIS 31 HA 0.03 0.17 0.85 -0.75 4.63 4.91 3hciA1 HIS 31 HB2 0.01 0.08 0.14 -0.04 3.26 3.46 3hciA1 HIS 31 HB3 0.03 -0.07 0.19 -0.04 3.20 3.32 3hciA1 HIS 31 HD2 0.01 0.01 -0.33 -0.04 6.97 6.61 3hciA1 HIS 31 HE1 0.01 -0.04 -0.03 -0.04 7.75 7.65 3hciA1 HIS 32 H -0.30 0.19 -0.09 -0.55 8.41 7.66 3hciA1 HIS 32 HA -0.75 0.04 0.33 -0.75 4.63 3.49 3hciA1 HIS 32 HB2 -0.08 0.12 -0.19 -0.04 3.26 3.08 3hciA1 HIS 32 HB3 -0.22 -0.06 0.15 -0.04 3.20 3.02 3hciA1 HIS 32 HD2 -0.01 0.01 -0.20 -0.04 6.97 6.73 3hciA1 HIS 32 HE1 0.01 0.01 -0.03 -0.04 7.75 7.69 3hciA1 GLY 33 H 0.00 0.30 -0.19 -0.55 8.43 7.99 3hciA1 GLY 33 HA2 0.07 0.04 0.34 -0.51 4.01 3.94 3hciA1 GLY 33 HA3 0.07 -0.03 0.07 -0.51 4.01 3.61 3hciA1 THR 34 H 0.10 0.19 0.10 -0.55 8.28 8.13 3hciA1 THR 34 HA 0.11 0.11 0.84 -0.75 4.39 4.69 3hciA1 THR 34 HB 0.12 -0.02 0.04 -0.04 4.32 4.41 3hciA1 THR 34 HG23 -0.02 0.08 -0.06 -0.04 1.22 1.18 3hciA1 GLU 35 H 0.20 0.06 0.07 -0.55 8.60 8.39 3hciA1 GLU 35 HA 0.17 0.01 0.49 -0.75 4.29 4.21 3hciA1 GLU 35 HB2 0.51 0.01 0.06 -0.04 2.09 2.63 3hciA1 GLU 35 HB3 0.22 0.18 -0.09 -0.04 1.99 2.26 3hciA1 GLU 35 HG2 0.13 0.07 0.06 -0.04 2.34 2.56 3hciA1 GLU 35 HG3 0.17 -0.01 0.09 -0.04 2.34 2.55 3hciA1 ALA 36 H 0.12 0.05 0.14 -0.55 8.40 8.16 3hciA1 ALA 36 HA 0.12 0.16 0.64 -0.75 4.34 4.51 3hciA1 ALA 36 HB3 0.05 0.01 0.11 -0.04 1.41 1.53 3hciA1 PRO 37 HA -1.08 0.06 0.37 -0.51 4.44 3.28 3hciA1 PRO 37 HB2 -0.80 0.07 0.05 -0.04 2.28 1.56 3hciA1 PRO 37 HB3 -2.16 0.06 0.08 -0.04 2.02 -0.04 3hciA1 PRO 37 HG2 -0.08 0.00 0.08 -0.04 2.03 2.00 3hciA1 PRO 37 HG3 -0.22 0.06 0.09 -0.04 2.03 1.92 3hciA1 PRO 37 HD2 0.03 0.03 0.24 -0.04 3.68 3.93 3hciA1 PRO 37 HD3 0.19 0.24 0.23 -0.04 3.65 4.27 3hciA1 PHE 38 H -0.79 0.69 0.40 -0.55 8.34 8.09 3hciA1 PHE 38 HA -0.21 -0.03 0.38 -0.75 4.62 4.01 3hciA1 PHE 38 HB2 -0.17 0.25 0.14 -0.04 3.15 3.32 3hciA1 PHE 38 HB3 -0.13 -0.03 0.17 -0.04 3.06 3.03 3hciA1 PHE 38 HD2 -0.20 0.05 -0.17 -0.04 7.28 6.92 3hciA1 PHE 38 HE2 -0.17 0.01 -0.12 -0.04 7.38 7.06 3hciA1 PHE 38 HZ -0.13 0.16 -0.23 -0.04 7.32 7.08 3hciA1 CYS 39 H -0.12 0.19 -0.21 -0.55 8.50 7.81 3hciA1 CYS 39 HA -0.01 0.23 0.79 -0.75 4.58 4.83 3hciA1 CYS 39 HB2 -0.00 0.16 0.01 -0.04 2.97 3.09 3hciA1 CYS 39 HB3 -0.00 -0.08 0.05 -0.04 2.97 2.90 3hciA1 GLY 40 H -0.06 0.07 0.07 -0.55 8.43 7.96 3hciA1 GLY 40 HA2 -0.02 0.05 0.46 -0.51 4.01 3.99 3hciA1 GLY 40 HA3 0.01 -0.06 0.36 -0.51 4.01 3.80 3hciA1 VAL 41 H -0.15 0.14 0.17 -0.55 8.24 7.84 3hciA1 VAL 41 HA -0.14 0.15 0.36 -0.75 4.13 3.75 3hciA1 VAL 41 HB -0.39 0.05 0.03 -0.04 2.12 1.76 3hciA1 VAL 41 HG13 -0.15 0.01 0.08 -0.04 0.97 0.88 3hciA1 VAL 41 HG23 -0.84 -0.01 0.01 -0.04 0.95 0.07 3hciA1 PHE 42 H -0.11 -0.03 -0.29 -0.55 8.34 7.35 3hciA1 PHE 42 HA 0.01 0.22 0.44 -0.75 4.62 4.53 3hciA1 PHE 42 HB2 0.05 -0.06 -0.06 -0.04 3.15 3.04 3hciA1 PHE 42 HB3 0.11 0.05 -0.02 -0.04 3.06 3.16 3hciA1 PHE 42 HD2 0.09 0.03 -0.06 -0.04 7.28 7.30 3hciA1 PHE 42 HE2 0.11 0.22 -0.10 -0.04 7.38 7.58 3hciA1 PHE 42 HZ 0.15 -0.05 -0.05 -0.04 7.32 7.33 3hciA1 LEU 43 H 0.00 0.35 -0.46 -0.55 8.37 7.72 3hciA1 LEU 43 HA -0.07 -0.03 0.23 -0.75 4.35 3.72 3hciA1 LEU 43 HB2 -0.08 -0.10 -0.00 -0.04 1.64 1.41 3hciA1 LEU 43 HB3 -0.05 0.11 -0.04 -0.04 1.64 1.62 3hciA1 LEU 43 HG -0.08 0.04 -0.29 -0.04 1.64 1.26 3hciA1 LEU 43 HD13 -0.23 -0.02 -0.39 -0.04 0.93 0.26 3hciA1 LEU 43 HD23 -0.12 -0.01 -0.07 -0.04 0.89 0.66 3hciA1 ASP 44 H -0.02 0.23 -0.28 -0.55 8.40 7.78 3hciA1 ASP 44 HA -0.03 0.15 0.73 -0.75 4.63 4.72 3hciA1 ASP 44 HB2 -0.01 0.00 0.06 -0.04 2.71 2.72 3hciA1 ASP 44 HB3 -0.01 -0.02 -0.05 -0.04 2.70 2.58 3hciA1 ASN 45 H -0.01 0.28 -0.11 -0.55 8.53 8.14 3hciA1 ASN 45 HA -0.01 0.06 0.73 -0.75 4.76 4.78 3hciA1 ASN 45 HB2 0.12 0.07 -0.24 -0.04 2.88 2.79 3hciA1 ASN 45 HB3 0.07 0.08 0.01 -0.04 2.79 2.90 3hciA1 ASN 45 HD21 -1.12 -0.04 -0.13 -0.04 7.03 5.69 3hciA1 ASN 45 HD22 0.10 -0.00 -0.12 -0.04 7.74 7.68 3hciA1 LYS 46 H -0.01 0.15 0.05 -0.55 8.42 8.06 3hciA1 LYS 46 HA 0.02 0.09 0.28 -0.75 4.32 3.95 3hciA1 LYS 46 HB2 0.01 0.00 0.08 -0.04 1.87 1.92 3hciA1 LYS 46 HB3 0.02 -0.02 0.09 -0.04 1.79 1.83 3hciA1 LYS 46 HG2 0.03 0.03 0.04 -0.04 1.46 1.52 3hciA1 LYS 46 HG3 0.02 -0.00 0.00 -0.04 1.46 1.44 3hciA1 LYS 46 HD2 0.03 -0.00 -0.04 -0.04 1.69 1.63 3hciA1 LYS 46 HD3 0.04 -0.02 -0.24 -0.04 1.68 1.42 3hciA1 LYS 46 HE2 0.03 0.01 -0.03 -0.04 2.99 2.97 3hciA1 LYS 46 HE3 0.04 -0.01 -0.04 -0.04 2.99 2.93 3hciA1 LEU 47 H -0.05 -0.02 -0.34 -0.55 8.37 7.41 3hciA1 LEU 47 HA 0.09 -0.00 0.04 -0.75 4.35 3.72 3hciA1 LEU 47 HB2 -0.01 0.01 -0.10 -0.04 1.64 1.50 3hciA1 LEU 47 HB3 0.26 0.05 0.00 -0.04 1.64 1.91 3hciA1 LEU 47 HG -0.00 -0.10 0.02 -0.04 1.64 1.52 3hciA1 LEU 47 HD13 0.12 0.01 -0.03 -0.04 0.93 0.99 3hciA1 LEU 47 HD23 0.07 0.01 -0.02 -0.04 0.89 0.91 3hciA1 ASP 48 H 0.13 0.09 0.17 -0.55 8.40 8.24 3hciA1 ASP 48 HA 0.17 0.13 0.82 -0.75 4.63 5.00 3hciA1 ASP 48 HB2 0.08 -0.03 0.19 -0.04 2.71 2.91 3hciA1 ASP 48 HB3 0.08 -0.01 0.08 -0.04 2.70 2.82 3hciA1 GLY 49 H 0.16 0.17 0.31 -0.55 8.43 8.53 3hciA1 GLY 49 HA2 -0.05 0.02 0.40 -0.51 4.01 3.87 3hciA1 GLY 49 HA3 -0.27 0.20 0.65 -0.51 4.01 4.07 3hciA1 VAL 50 H -0.42 0.71 0.29 -0.55 8.24 8.28 3hciA1 VAL 50 HA 0.06 0.15 0.91 -0.75 4.13 4.49 3hciA1 VAL 50 HB -0.15 0.03 0.12 -0.04 2.12 2.08 3hciA1 VAL 50 HG13 -0.11 -0.01 -0.25 -0.04 0.97 0.56 3hciA1 VAL 50 HG23 0.13 -0.01 -0.08 -0.04 0.95 0.95 3hciA1 TYR 51 H 0.21 0.92 0.41 -0.55 8.29 9.27 3hciA1 TYR 51 HA -0.04 0.25 1.04 -0.75 4.56 5.06 3hciA1 TYR 51 HB2 -0.11 -0.08 0.18 -0.04 3.06 3.01 3hciA1 TYR 51 HB3 -0.08 0.04 -0.02 -0.04 2.98 2.87 3hciA1 TYR 51 HD2 -0.14 0.04 -0.22 -0.04 7.15 6.79 3hciA1 TYR 51 HE2 -0.23 -0.02 -0.15 -0.04 6.85 6.42 3hciA1 THR 52 H -0.05 0.80 0.29 -0.55 8.28 8.77 3hciA1 THR 52 HA -0.14 0.09 0.75 -0.75 4.39 4.32 3hciA1 THR 52 HB -0.11 0.01 -0.27 -0.04 4.32 3.91 3hciA1 THR 52 HG23 -0.16 -0.02 -0.20 -0.04 1.22 0.79 3hciA1 CYS 53 H -0.13 0.69 0.02 -0.55 8.50 8.53 3hciA1 CYS 53 HA -0.03 0.22 0.63 -0.75 4.58 4.64 3hciA1 CYS 53 HB2 -0.11 0.14 0.13 -0.04 2.97 3.10 3hciA1 CYS 53 HB3 -0.11 -0.22 0.14 -0.04 2.97 2.75 3hciA1 ARG 54 H 0.02 0.63 0.21 -0.55 8.46 8.77 3hciA1 ARG 54 HA 0.03 0.06 0.17 -0.75 4.34 3.85 3hciA1 ARG 54 HB2 0.09 0.02 -0.51 -0.04 1.90 1.46 3hciA1 ARG 54 HB3 0.04 -0.01 -0.06 -0.04 1.80 1.72 3hciA1 ARG 54 HG2 0.07 0.11 0.00 -0.04 1.67 1.81 3hciA1 ARG 54 HG3 0.04 -0.03 -0.18 -0.04 1.67 1.45 3hciA1 ARG 54 HD2 0.08 -0.01 -0.08 -0.04 3.22 3.17 3hciA1 ARG 54 HD3 0.07 -0.05 0.01 -0.04 3.22 3.21 3hciA1 LEU 55 H -0.02 -0.05 -0.29 -0.55 8.37 7.46 3hciA1 LEU 55 HA -0.01 0.25 0.55 -0.75 4.35 4.38 3hciA1 LEU 55 HB2 -0.02 0.00 0.00 -0.04 1.64 1.58 3hciA1 LEU 55 HB3 -0.04 -0.14 0.06 -0.04 1.64 1.48 3hciA1 LEU 55 HG -0.03 0.01 -0.20 -0.04 1.64 1.39 3hciA1 LEU 55 HD13 -0.01 0.02 -0.17 -0.04 0.93 0.72 3hciA1 LEU 55 HD23 -0.04 -0.00 -0.06 -0.04 0.89 0.75 3hciA1 CYS 56 H -0.05 -0.07 -0.04 -0.55 8.50 7.79 3hciA1 CYS 56 HA -0.04 0.32 0.68 -0.75 4.58 4.78 3hciA1 CYS 56 HB2 -0.05 0.10 0.06 -0.04 2.97 3.03 3hciA1 CYS 56 HB3 -0.05 0.00 -0.05 -0.04 2.97 2.83 3hciA1 GLY 57 H -0.06 0.38 -0.15 -0.55 8.43 8.05 3hciA1 GLY 57 HA2 -0.07 0.13 0.20 -0.51 4.01 3.77 3hciA1 GLY 57 HA3 -0.06 0.04 0.27 -0.51 4.01 3.75 3hciA1 LEU 58 H -0.15 -0.05 -0.48 -0.55 8.37 7.16 3hciA1 LEU 58 HA -0.35 0.15 0.36 -0.75 4.35 3.75 3hciA1 LEU 58 HB2 -0.24 0.04 0.01 -0.04 1.64 1.40 3hciA1 LEU 58 HB3 -0.24 -0.15 0.05 -0.04 1.64 1.26 3hciA1 LEU 58 HG -0.58 0.23 -0.22 -0.04 1.64 1.03 3hciA1 LEU 58 HD13 -0.72 0.01 -0.08 -0.04 0.93 0.11 3hciA1 LEU 58 HD23 -0.40 -0.02 0.01 -0.04 0.89 0.44 3hciA1 PRO 59 HA -0.37 0.05 0.48 -0.51 4.44 4.09 3hciA1 PRO 59 HB2 -1.66 -0.03 0.01 -0.04 2.28 0.56 3hciA1 PRO 59 HB3 -0.97 0.02 -0.03 -0.04 2.02 1.00 3hciA1 PRO 59 HG2 -1.05 0.03 -0.00 -0.04 2.03 0.97 3hciA1 PRO 59 HG3 -0.41 0.10 0.04 -0.04 2.03 1.72 3hciA1 PRO 59 HD2 -1.35 0.03 0.15 -0.04 3.68 2.47 3hciA1 PRO 59 HD3 -0.50 0.22 0.21 -0.04 3.65 3.54 3hciA1 LEU 60 H -0.22 0.69 0.42 -0.55 8.37 8.72 3hciA1 LEU 60 HA -0.38 0.14 0.88 -0.75 4.35 4.25 3hciA1 LEU 60 HB2 -0.10 0.11 -0.00 -0.04 1.64 1.60 3hciA1 LEU 60 HB3 -0.48 -0.04 -0.10 -0.04 1.64 0.98 3hciA1 LEU 60 HG -0.19 0.18 -0.15 -0.04 1.64 1.43 3hciA1 LEU 60 HD13 -0.04 -0.02 -0.17 -0.04 0.93 0.66 3hciA1 LEU 60 HD23 -0.21 -0.02 -0.10 -0.04 0.89 0.52 3hciA1 PHE 61 H -0.06 0.51 0.32 -0.55 8.34 8.56 3hciA1 PHE 61 HA -0.21 0.05 0.87 -0.75 4.62 4.58 3hciA1 PHE 61 HB2 -1.12 -0.04 -0.03 -0.04 3.15 1.92 3hciA1 PHE 61 HB3 -1.27 0.14 -0.04 -0.04 3.06 1.84 3hciA1 PHE 61 HD2 -0.44 0.14 -0.13 -0.04 7.28 6.80 3hciA1 PHE 61 HE2 -0.50 -0.01 -0.31 -0.04 7.38 6.53 3hciA1 PHE 61 HZ -0.18 -0.00 -0.23 -0.04 7.32 6.87 3hciA1 ARG 62 H 0.07 0.22 0.09 -0.55 8.46 8.28 3hciA1 ARG 62 HA 0.19 0.19 0.90 -0.75 4.34 4.87 3hciA1 ARG 62 HB2 0.02 0.03 0.06 -0.04 1.90 1.98 3hciA1 ARG 62 HB3 0.07 -0.09 0.10 -0.04 1.80 1.84 3hciA1 ARG 62 HG2 0.03 0.03 -0.01 -0.04 1.67 1.68 3hciA1 ARG 62 HG3 -0.13 -0.01 -0.03 -0.04 1.67 1.45 3hciA1 ARG 62 HD2 -0.10 0.00 -0.01 -0.04 3.22 3.07 3hciA1 ARG 62 HD3 -0.08 -0.02 0.01 -0.04 3.22 3.09 3hciA1 SER 63 H 0.26 0.57 0.38 -0.55 8.46 9.13 3hciA1 SER 63 HA 0.51 0.10 0.50 -0.75 4.49 4.85 3hciA1 SER 63 HB2 0.25 0.16 0.14 -0.04 3.95 4.46 3hciA1 SER 63 HB3 0.42 0.07 0.17 -0.04 3.93 4.54 3hciA1 ASN 64 H 0.13 0.04 -0.11 -0.55 8.53 8.05 3hciA1 ASN 64 HA 0.11 0.15 0.42 -0.75 4.76 4.70 3hciA1 ASN 64 HB2 0.10 0.05 0.15 -0.04 2.88 3.14 3hciA1 ASN 64 HB3 0.08 -0.03 0.12 -0.04 2.79 2.92 3hciA1 ASN 64 HD21 0.01 0.03 0.01 -0.04 7.03 7.04 3hciA1 ASN 64 HD22 0.05 -0.01 0.04 -0.04 7.74 7.78 3hciA1 ALA 65 H 0.09 0.26 -0.67 -0.55 8.40 7.54 3hciA1 ALA 65 HA -0.81 0.20 0.87 -0.75 4.34 3.85 3hciA1 ALA 65 HB3 -0.39 -0.05 0.10 -0.04 1.41 1.04 3hciA1 LYS 66 H 0.08 0.51 -0.02 -0.55 8.42 8.44 3hciA1 LYS 66 HA -0.55 0.17 0.83 -0.75 4.32 4.02 3hciA1 LYS 66 HB2 -0.11 -0.10 0.17 -0.04 1.87 1.80 3hciA1 LYS 66 HB3 -0.06 0.07 0.19 -0.04 1.79 1.96 3hciA1 LYS 66 HG2 -0.34 -0.02 -0.05 -0.04 1.46 1.00 3hciA1 LYS 66 HG3 -1.08 0.04 0.14 -0.04 1.46 0.51 3hciA1 LYS 66 HD2 -0.36 -0.08 -0.03 -0.04 1.69 1.18 3hciA1 LYS 66 HD3 -0.08 0.06 0.01 -0.04 1.68 1.63 3hciA1 LYS 66 HE2 -0.56 -0.16 0.02 -0.04 2.99 2.26 3hciA1 LYS 66 HE3 -0.21 -0.00 -0.03 -0.04 2.99 2.71 3hciA1 PHE 67 H -0.43 0.75 0.45 -0.55 8.34 8.56 3hciA1 PHE 67 HA -0.03 0.11 0.61 -0.75 4.62 4.56 3hciA1 PHE 67 HB2 0.04 -0.05 0.09 -0.04 3.15 3.19 3hciA1 PHE 67 HB3 0.14 0.10 -0.20 -0.04 3.06 3.05 3hciA1 PHE 67 HD2 0.07 0.08 -0.28 -0.04 7.28 7.11 3hciA1 PHE 67 HE2 0.10 0.03 -0.35 -0.04 7.38 7.12 3hciA1 PHE 67 HZ 0.09 -0.03 -0.12 -0.04 7.32 7.21 3hciA1 ASP 68 H 0.17 0.20 0.13 -0.55 8.40 8.35 3hciA1 ASP 68 HA -0.18 0.12 0.91 -0.75 4.63 4.73 3hciA1 ASP 68 HB2 0.04 0.03 0.18 -0.04 2.71 2.93 3hciA1 ASP 68 HB3 -0.01 -0.07 0.05 -0.04 2.70 2.63 3hciA1 SER 69 H -0.22 0.17 0.20 -0.55 8.46 8.07 3hciA1 SER 69 HA 0.24 0.23 0.50 -0.75 4.49 4.70 3hciA1 SER 69 HB2 0.07 0.06 0.02 -0.04 3.95 4.06 3hciA1 SER 69 HB3 -0.13 0.08 -0.02 -0.04 3.93 3.82 3hciA1 GLY 70 H -0.04 0.01 -0.06 -0.55 8.43 7.79 3hciA1 GLY 70 HA2 0.05 0.01 0.26 -0.51 4.01 3.82 3hciA1 GLY 70 HA3 0.04 0.22 0.63 -0.51 4.01 4.40 3hciA1 THR 71 H -0.10 -0.04 -0.09 -0.55 8.28 7.50 3hciA1 THR 71 HA -0.06 0.27 0.64 -0.75 4.39 4.49 3hciA1 THR 71 HB 0.27 0.04 0.02 -0.04 4.32 4.61 3hciA1 THR 71 HG23 0.04 0.03 -0.14 -0.04 1.22 1.11 3hciA1 GLY 72 H -0.52 0.00 0.02 -0.55 8.43 7.38 3hciA1 GLY 72 HA2 -1.53 0.05 0.29 -0.51 4.01 2.30 3hciA1 GLY 72 HA3 -2.06 0.21 0.78 -0.51 4.01 2.43 3hciA1 TRP 73 H -0.20 0.06 -0.03 -0.55 7.97 7.25 3hciA1 TRP 73 HA -0.16 0.11 0.94 -0.75 4.62 4.76 3hciA1 TRP 73 HB2 -0.13 -0.08 -0.01 -0.04 3.23 2.97 3hciA1 TRP 73 HB3 -0.09 0.41 0.10 -0.04 3.23 3.61 3hciA1 TRP 73 HD1 -0.04 -0.11 0.13 -0.04 7.22 7.16 3hciA1 TRP 73 HE1 -0.00 0.12 -0.17 -0.04 10.20 10.10 3hciA1 TRP 73 HE3 -0.12 -0.10 -0.16 -0.04 7.59 7.17 3hciA1 TRP 73 HZ2 -0.00 0.12 -0.02 -0.04 7.44 7.50 3hciA1 TRP 73 HZ3 -0.08 0.00 -0.04 -0.04 7.13 6.97 3hciA1 TRP 73 HH2 -0.03 0.00 -0.02 -0.04 7.19 7.10 3hciA1 PRO 74 HA -0.26 0.15 0.60 -0.51 4.44 4.42 3hciA1 PRO 74 HB2 -0.15 0.05 -0.15 -0.04 2.28 1.99 3hciA1 PRO 74 HB3 -0.11 0.17 -0.17 -0.04 2.02 1.88 3hciA1 PRO 74 HG2 0.08 0.07 -0.19 -0.04 2.03 1.95 3hciA1 PRO 74 HG3 0.14 -0.12 -0.15 -0.04 2.03 1.86 3hciA1 PRO 74 HD2 0.24 0.17 0.31 -0.04 3.68 4.36 3hciA1 PRO 74 HD3 0.04 0.00 0.06 -0.04 3.65 3.71 3hciA1 SER 75 H -0.66 0.30 0.33 -0.55 8.46 7.89 3hciA1 SER 75 HA -0.27 0.35 1.09 -0.75 4.49 4.91 3hciA1 SER 75 HB2 -1.16 0.05 0.10 -0.04 3.95 2.90 3hciA1 SER 75 HB3 -0.58 0.03 -0.01 -0.04 3.93 3.33 3hciA1 PHE 76 H 0.03 0.55 0.32 -0.55 8.34 8.69 3hciA1 PHE 76 HA 0.01 0.36 1.06 -0.75 4.62 5.29 3hciA1 PHE 76 HB2 -0.48 -0.05 -0.05 -0.04 3.15 2.53 3hciA1 PHE 76 HB3 -0.11 0.04 -0.00 -0.04 3.06 2.95 3hciA1 PHE 76 HD2 -0.45 0.05 -0.27 -0.04 7.28 6.57 3hciA1 PHE 76 HE2 -0.36 -0.01 -0.28 -0.04 7.38 6.69 3hciA1 PHE 76 HZ -1.55 -0.01 -0.18 -0.04 7.32 5.54 3hciA1 PHE 77 H 0.00 0.60 0.32 -0.55 8.34 8.71 3hciA1 PHE 77 HA 0.36 0.33 0.88 -0.75 4.62 5.43 3hciA1 PHE 77 HB2 0.04 -0.13 0.20 -0.04 3.15 3.22 3hciA1 PHE 77 HB3 -0.08 0.01 0.10 -0.04 3.06 3.04 3hciA1 PHE 77 HD2 0.07 -0.02 -0.16 -0.04 7.28 7.13 3hciA1 PHE 77 HE2 0.07 0.02 -0.01 -0.04 7.38 7.42 3hciA1 PHE 77 HZ 0.06 0.03 0.07 -0.04 7.32 7.44 3hciA1 ALA 78 H 0.02 0.18 -0.02 -0.55 8.40 8.03 3hciA1 ALA 78 HA 0.22 0.15 0.57 -0.75 4.34 4.53 3hciA1 ALA 78 HB3 0.14 0.02 -0.07 -0.04 1.41 1.46 3hciA1 PRO 79 HA -0.59 0.15 0.75 -0.51 4.44 4.25 3hciA1 PRO 79 HB2 -0.37 -0.01 -0.02 -0.04 2.28 1.85 3hciA1 PRO 79 HB3 -0.59 0.03 0.04 -0.04 2.02 1.45 3hciA1 PRO 79 HG2 -0.11 -0.06 -0.28 -0.04 2.03 1.53 3hciA1 PRO 79 HG3 -0.09 0.11 -0.02 -0.04 2.03 1.98 3hciA1 PRO 79 HD2 0.02 0.10 0.12 -0.04 3.68 3.87 3hciA1 PRO 79 HD3 -0.01 0.14 0.05 -0.04 3.65 3.79 3hciA1 TYR 80 H -0.38 0.85 0.19 -0.55 8.29 8.39 3hciA1 TYR 80 HA -0.18 -0.04 0.33 -0.75 4.56 3.92 3hciA1 TYR 80 HB2 -0.28 -0.13 -0.63 -0.04 3.06 1.98 3hciA1 TYR 80 HB3 -0.35 0.09 -0.17 -0.04 2.98 2.51 3hciA1 TYR 80 HD2 -0.31 -0.04 -0.35 -0.04 7.15 6.42 3hciA1 TYR 80 HE2 0.08 -0.02 -0.09 -0.04 6.85 6.78 3hciA1 ASP 81 H -0.22 0.24 -0.25 -0.55 8.40 7.62 3hciA1 ASP 81 HA -0.16 0.20 0.54 -0.75 4.63 4.45 3hciA1 ASP 81 HB2 -0.28 0.11 -0.23 -0.04 2.71 2.27 3hciA1 ASP 81 HB3 -1.06 -0.07 -0.05 -0.04 2.70 1.48 3hciA1 PRO 82 HA -0.03 0.10 0.37 -0.51 4.44 4.36 3hciA1 PRO 82 HB2 -0.00 0.03 0.04 -0.04 2.28 2.31 3hciA1 PRO 82 HB3 0.01 0.06 0.10 -0.04 2.02 2.14 3hciA1 PRO 82 HG2 -0.01 0.05 0.08 -0.04 2.03 2.12 3hciA1 PRO 82 HG3 -0.01 0.08 0.08 -0.04 2.03 2.14 3hciA1 PRO 82 HD2 -0.05 0.10 0.18 -0.04 3.68 3.87 3hciA1 PRO 82 HD3 -0.07 0.20 0.16 -0.04 3.65 3.90 3hciA1 ALA 83 H -0.01 0.08 -0.28 -0.55 8.40 7.65 3hciA1 ALA 83 HA 0.03 0.15 0.38 -0.75 4.34 4.14 3hciA1 ALA 83 HB3 0.08 0.01 0.03 -0.04 1.41 1.49 3hciA1 HIS 84 H 0.04 0.44 -0.36 -0.55 8.41 7.99 3hciA1 HIS 84 HA -0.12 0.06 0.50 -0.75 4.63 4.32 3hciA1 HIS 84 HB2 -0.20 0.07 0.13 -0.04 3.26 3.23 3hciA1 HIS 84 HB3 -0.27 0.02 0.08 -0.04 3.20 2.99 3hciA1 HIS 84 HD2 -0.04 -0.06 -0.32 -0.04 6.97 6.50 3hciA1 HIS 84 HE1 -0.79 -0.04 -0.07 -0.04 7.75 6.80 3hciA1 VAL 85 H -0.04 0.35 -0.13 -0.55 8.24 7.86 3hciA1 VAL 85 HA -0.08 0.16 0.97 -0.75 4.13 4.43 3hciA1 VAL 85 HB -0.10 0.02 0.07 -0.04 2.12 2.06 3hciA1 VAL 85 HG13 0.05 0.00 -0.22 -0.04 0.97 0.76 3hciA1 VAL 85 HG23 -0.47 -0.02 -0.14 -0.04 0.95 0.28 3hciA1 ARG 86 H -0.03 0.64 0.23 -0.55 8.46 8.75 3hciA1 ARG 86 HA 0.00 0.17 0.86 -0.75 4.34 4.62 3hciA1 ARG 86 HB2 -0.02 0.00 -0.08 -0.04 1.90 1.76 3hciA1 ARG 86 HB3 -0.01 -0.04 -0.09 -0.04 1.80 1.62 3hciA1 ARG 86 HG2 0.00 0.10 -0.17 -0.04 1.67 1.56 3hciA1 ARG 86 HG3 0.00 -0.02 0.06 -0.04 1.67 1.67 3hciA1 ARG 86 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.14 3hciA1 ARG 86 HD3 -0.01 0.04 -0.04 -0.04 3.22 3.16 3hciA1 GLU 87 H 0.01 0.15 0.18 -0.55 8.60 8.39 3hciA1 GLU 87 HA 0.00 0.30 0.87 -0.75 4.29 4.71 3hciA1 GLU 87 HB2 0.01 -0.03 0.13 -0.04 2.09 2.15 3hciA1 GLU 87 HB3 -0.00 -0.00 -0.03 -0.04 1.99 1.91 3hciA1 GLU 87 HG2 0.01 0.03 -0.13 -0.04 2.34 2.21 3hciA1 GLU 87 HG3 0.04 0.02 -0.08 -0.04 2.34 2.27 3hciA1 ILE 88 H 0.00 0.84 0.32 -0.55 8.25 8.86 3hciA1 ILE 88 HA 0.01 0.10 0.85 -0.75 4.18 4.39 3hciA1 ILE 88 HB 0.04 -0.02 -0.02 -0.04 1.89 1.85 3hciA1 ILE 88 HG12 0.02 0.03 -0.06 -0.04 1.49 1.43 3hciA1 ILE 88 HG13 0.01 -0.03 -0.56 -0.04 1.21 0.59 3hciA1 ILE 88 HG23 0.04 0.04 -0.10 -0.04 0.93 0.87 3hciA1 ILE 88 HD13 0.03 -0.00 -0.11 -0.04 0.88 0.76 3hciA1 ARG 89 H 0.01 0.12 0.15 -0.55 8.46 8.19 3hciA1 ARG 89 HA 0.02 0.15 0.62 -0.75 4.34 4.37 3hciA1 ARG 89 HB2 0.01 0.01 0.13 -0.04 1.90 2.02 3hciA1 ARG 89 HB3 0.01 -0.03 0.15 -0.04 1.80 1.90 3hciA1 ARG 89 HG2 0.01 -0.02 -0.04 -0.04 1.67 1.58 3hciA1 ARG 89 HG3 0.01 -0.06 -0.33 -0.04 1.67 1.24 3hciA1 ARG 89 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.13 3hciA1 ARG 89 HD3 0.01 0.13 0.10 -0.04 3.22 3.43 3hciA1 ASP 90 H 0.03 0.67 0.33 -0.55 8.40 8.88 3hciA1 ASP 90 HA 0.03 0.11 0.89 -0.75 4.63 4.90 3hciA1 ASP 90 HB2 0.14 0.05 -0.07 -0.04 2.71 2.79 3hciA1 ASP 90 HB3 0.14 -0.05 -0.02 -0.04 2.70 2.73 3hciA1 THR 91 H 0.01 0.16 0.10 -0.55 8.28 7.99 3hciA1 THR 91 HA 0.02 0.49 1.06 -0.75 4.39 5.20 3hciA1 THR 91 HB 0.01 -0.01 0.18 -0.04 4.32 4.46 3hciA1 THR 91 HG23 0.01 -0.00 -0.04 -0.04 1.22 1.14 3hciA1 SER 92 H 0.04 0.02 -0.14 -0.55 8.46 7.83 3hciA1 SER 92 HA -0.03 0.02 0.37 -0.75 4.49 4.10 3hciA1 SER 92 HB2 -0.06 0.01 0.09 -0.04 3.95 3.95 3hciA1 SER 92 HB3 -0.01 0.01 0.10 -0.04 3.93 3.98 3hciA1 TYR 93 H -0.18 0.12 0.17 -0.55 8.29 7.85 3hciA1 TYR 93 HA -0.00 0.02 0.33 -0.75 4.56 4.15 3hciA1 TYR 93 HB2 -0.01 0.20 -0.06 -0.04 3.06 3.14 3hciA1 TYR 93 HB3 0.00 0.01 0.17 -0.04 2.98 3.13 3hciA1 TYR 93 HD2 0.00 -0.01 -0.17 -0.04 7.15 6.94 3hciA1 TYR 93 HE2 0.02 0.03 -0.03 -0.04 6.85 6.82 3hciA1 GLY 94 H 0.03 0.14 -0.20 -0.55 8.43 7.86 3hciA1 GLY 94 HA2 0.02 0.03 0.29 -0.51 4.01 3.84 3hciA1 GLY 94 HA3 0.04 -0.01 0.48 -0.51 4.01 4.00 3hciA1 MET 95 H 0.08 0.36 -0.50 -0.55 8.47 7.86 3hciA1 MET 95 HA 0.04 0.12 0.74 -0.75 4.52 4.66 3hciA1 MET 95 HB2 0.04 0.10 -0.10 -0.04 2.15 2.16 3hciA1 MET 95 HB3 0.02 -0.05 -0.04 -0.04 2.03 1.93 3hciA1 MET 95 HG2 0.03 0.00 -0.09 -0.04 2.63 2.54 3hciA1 MET 95 HG3 0.08 0.10 -0.18 -0.04 2.56 2.51 3hciA1 MET 95 HE3 -0.13 0.00 -0.08 -0.04 2.10 1.85 3hciA1 VAL 96 H 0.03 0.17 0.09 -0.55 8.24 7.99 3hciA1 VAL 96 HA 0.02 0.21 0.95 -0.75 4.13 4.56 3hciA1 VAL 96 HB 0.02 -0.03 0.18 -0.04 2.12 2.25 3hciA1 VAL 96 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.87 3hciA1 VAL 96 HG23 0.02 0.00 -0.11 -0.04 0.95 0.82 3hciA1 ARG 97 H 0.01 0.66 0.28 -0.55 8.46 8.86 3hciA1 ARG 97 HA -0.03 0.19 0.88 -0.75 4.34 4.63 3hciA1 ARG 97 HB2 -0.06 0.01 -0.05 -0.04 1.90 1.76 3hciA1 ARG 97 HB3 -0.18 -0.03 0.04 -0.04 1.80 1.59 3hciA1 ARG 97 HG2 0.07 0.08 -0.11 -0.04 1.67 1.67 3hciA1 ARG 97 HG3 -0.01 -0.09 -0.50 -0.04 1.67 1.03 3hciA1 ARG 97 HD2 -0.32 -0.01 -0.09 -0.04 3.22 2.75 3hciA1 ARG 97 HD3 -0.06 -0.00 -0.11 -0.04 3.22 3.01 3hciA1 THR 98 H -0.16 0.27 0.18 -0.55 8.28 8.02 3hciA1 THR 98 HA 0.00 0.20 0.98 -0.75 4.39 4.82 3hciA1 THR 98 HB -0.14 0.06 0.24 -0.04 4.32 4.45 3hciA1 THR 98 HG23 -0.03 0.01 -0.11 -0.04 1.22 1.05 3hciA1 GLU 99 H 0.07 0.49 0.21 -0.55 8.60 8.82 3hciA1 GLU 99 HA -0.25 0.18 0.91 -0.75 4.29 4.38 3hciA1 GLU 99 HB2 0.08 -0.07 0.08 -0.04 2.09 2.14 3hciA1 GLU 99 HB3 0.05 0.02 0.07 -0.04 1.99 2.09 3hciA1 GLU 99 HG2 -0.04 0.04 -0.20 -0.04 2.34 2.11 3hciA1 GLU 99 HG3 0.04 0.04 0.14 -0.04 2.34 2.52 3hciA1 ILE 100 H -0.21 0.55 0.22 -0.55 8.25 8.25 3hciA1 ILE 100 HA -0.02 0.37 0.99 -0.75 4.18 4.77 3hciA1 ILE 100 HB 0.06 0.01 -0.18 -0.04 1.89 1.74 3hciA1 ILE 100 HG12 -0.08 -0.04 -0.49 -0.04 1.49 0.84 3hciA1 ILE 100 HG13 -0.12 -0.16 -0.14 -0.04 1.21 0.75 3hciA1 ILE 100 HG23 0.10 0.00 -0.27 -0.04 0.93 0.72 3hciA1 ILE 100 HD13 0.21 0.02 -0.32 -0.04 0.88 0.75 3hciA1 VAL 101 H -0.03 0.76 0.24 -0.55 8.24 8.66 3hciA1 VAL 101 HA -0.08 0.22 0.97 -0.75 4.13 4.48 3hciA1 VAL 101 HB -0.04 0.05 -0.21 -0.04 2.12 1.88 3hciA1 VAL 101 HG13 0.01 -0.02 -0.27 -0.04 0.97 0.65 3hciA1 VAL 101 HG23 -0.02 0.01 -0.25 -0.04 0.95 0.65 3hciA1 CYS 102 H -0.07 0.46 0.12 -0.55 8.50 8.46 3hciA1 CYS 102 HA -0.10 0.21 0.74 -0.75 4.58 4.68 3hciA1 CYS 102 HB2 -0.09 0.09 0.13 -0.04 2.97 3.06 3hciA1 CYS 102 HB3 -0.07 -0.12 0.21 -0.04 2.97 2.95 3hciA1 ALA 103 H -0.09 0.68 0.27 -0.55 8.40 8.71 3hciA1 ALA 103 HA -0.04 0.05 0.20 -0.75 4.34 3.79 3hciA1 ALA 103 HB3 -0.05 -0.02 -0.05 -0.04 1.41 1.25 3hciA1 ARG 104 H -0.11 -0.09 -0.34 -0.55 8.46 7.37 3hciA1 ARG 104 HA -0.07 0.36 0.58 -0.75 4.34 4.46 3hciA1 ARG 104 HB2 -0.15 -0.01 -0.03 -0.04 1.90 1.68 3hciA1 ARG 104 HB3 -0.12 -0.21 0.05 -0.04 1.80 1.49 3hciA1 ARG 104 HG2 -0.07 -0.07 -0.23 -0.04 1.67 1.26 3hciA1 ARG 104 HG3 -0.06 0.15 -0.46 -0.04 1.67 1.25 3hciA1 ARG 104 HD2 -0.05 0.17 -0.12 -0.04 3.22 3.17 3hciA1 ARG 104 HD3 -0.10 -0.05 -0.08 -0.04 3.22 2.95 3hciA1 CYS 105 H -0.08 -0.09 -0.01 -0.55 8.50 7.78 3hciA1 CYS 105 HA -0.04 0.29 0.67 -0.75 4.58 4.74 3hciA1 CYS 105 HB2 -0.04 0.08 0.08 -0.04 2.97 3.04 3hciA1 CYS 105 HB3 -0.06 -0.01 -0.00 -0.04 2.97 2.86 3hciA1 ASP 106 H -0.06 0.43 -0.05 -0.55 8.40 8.18 3hciA1 ASP 106 HA -0.04 0.11 0.22 -0.75 4.63 4.17 3hciA1 ASP 106 HB2 -0.03 0.01 -0.49 -0.04 2.71 2.16 3hciA1 ASP 106 HB3 -0.04 0.12 0.06 -0.04 2.70 2.81 3hciA1 SER 107 H -0.06 -0.14 -0.29 -0.55 8.46 7.43 3hciA1 SER 107 HA -0.07 0.23 0.51 -0.75 4.49 4.40 3hciA1 SER 107 HB2 -0.05 -0.20 0.07 -0.04 3.95 3.73 3hciA1 SER 107 HB3 -0.04 0.12 0.05 -0.04 3.93 4.02 3hciA1 HIS 108 H -0.03 0.74 0.43 -0.55 8.41 9.01 3hciA1 HIS 108 HA -0.12 0.07 0.64 -0.75 4.63 4.47 3hciA1 HIS 108 HB2 -0.33 -0.02 0.17 -0.04 3.26 3.03 3hciA1 HIS 108 HB3 -0.15 0.18 0.25 -0.04 3.20 3.44 3hciA1 HIS 108 HD2 -0.04 -0.01 -0.25 -0.04 6.97 6.62 3hciA1 HIS 108 HE1 -0.37 0.00 0.02 -0.04 7.75 7.36 3hciA1 LEU 109 H -0.56 0.37 0.40 -0.55 8.37 8.04 3hciA1 LEU 109 HA -0.19 0.11 0.97 -0.75 4.35 4.49 3hciA1 LEU 109 HB2 -0.13 0.13 -0.06 -0.04 1.64 1.54 3hciA1 LEU 109 HB3 -0.04 -0.07 -0.07 -0.04 1.64 1.41 3hciA1 LEU 109 HG -0.10 0.08 -0.18 -0.04 1.64 1.39 3hciA1 LEU 109 HD13 -0.01 -0.02 -0.35 -0.04 0.93 0.51 3hciA1 LEU 109 HD23 -0.04 0.01 -0.16 -0.04 0.89 0.66 3hciA1 GLY 110 H -0.72 0.30 0.34 -0.55 8.43 7.80 3hciA1 GLY 110 HA2 -0.36 0.02 0.36 -0.51 4.01 3.52 3hciA1 GLY 110 HA3 -0.24 0.38 0.78 -0.51 4.01 4.42 3hciA1 HIS 111 H -0.06 0.52 0.36 -0.55 8.41 8.68 3hciA1 HIS 111 HA -0.17 0.16 1.10 -0.75 4.63 4.97 3hciA1 HIS 111 HB2 -0.14 -0.05 0.02 -0.04 3.26 3.06 3hciA1 HIS 111 HB3 -0.62 0.06 0.08 -0.04 3.20 2.69 3hciA1 HIS 111 HD2 -0.07 -0.07 -0.52 -0.04 6.97 6.26 3hciA1 HIS 111 HE1 0.06 0.05 -0.11 -0.04 7.75 7.71 3hciA1 VAL 112 H -0.30 0.58 0.31 -0.55 8.24 8.28 3hciA1 VAL 112 HA -0.22 0.30 1.11 -0.75 4.13 4.57 3hciA1 VAL 112 HB -0.32 -0.04 -0.10 -0.04 2.12 1.62 3hciA1 VAL 112 HG13 -0.14 0.01 -0.06 -0.04 0.97 0.75 3hciA1 VAL 112 HG23 -0.43 -0.00 -0.24 -0.04 0.95 0.24 3hciA1 PHE 113 H 0.05 0.58 0.33 -0.55 8.34 8.75 3hciA1 PHE 113 HA -0.00 0.24 1.01 -0.75 4.62 5.12 3hciA1 PHE 113 HB2 0.03 -0.02 0.06 -0.04 3.15 3.18 3hciA1 PHE 113 HB3 0.02 0.02 0.06 -0.04 3.06 3.12 3hciA1 PHE 113 HD2 0.00 0.07 -0.03 -0.04 7.28 7.28 3hciA1 PHE 113 HE2 -0.06 0.00 -0.07 -0.04 7.38 7.21 3hciA1 PHE 113 HZ -0.19 -0.01 -0.08 -0.04 7.32 7.00 3hciA1 PRO 114 HA 0.06 0.23 0.71 -0.51 4.44 4.94 3hciA1 PRO 114 HB2 0.05 0.05 0.24 -0.04 2.28 2.57 3hciA1 PRO 114 HB3 0.04 0.01 0.11 -0.04 2.02 2.14 3hciA1 PRO 114 HG2 0.08 0.04 -0.00 -0.04 2.03 2.10 3hciA1 PRO 114 HG3 0.06 0.03 0.08 -0.04 2.03 2.16 3hciA1 PRO 114 HD2 0.23 0.09 0.16 -0.04 3.68 4.11 3hciA1 PRO 114 HD3 0.12 0.15 0.24 -0.04 3.65 4.12 3hciA1 ASP 115 H 0.15 0.01 -0.62 -0.55 8.40 7.39 3hciA1 ASP 115 HA 0.04 0.25 0.85 -0.75 4.63 5.03 3hciA1 ASP 115 HB2 0.03 0.01 0.13 -0.04 2.71 2.84 3hciA1 ASP 115 HB3 0.04 -0.02 -0.06 -0.04 2.70 2.63 3hciA1 GLY 116 H 0.07 0.36 -0.60 -0.55 8.43 7.71 3hciA1 GLY 116 HA2 0.07 0.09 0.28 -0.51 4.01 3.94 3hciA1 GLY 116 HA3 0.06 0.07 -0.37 -0.51 4.01 3.26 3hciA1 PRO 117 HA -0.14 0.16 0.56 -0.51 4.44 4.51 3hciA1 PRO 117 HB2 -0.28 0.20 0.07 -0.04 2.28 2.23 3hciA1 PRO 117 HB3 -0.26 -0.01 0.07 -0.04 2.02 1.78 3hciA1 PRO 117 HG2 -0.55 0.04 -0.07 -0.04 2.03 1.41 3hciA1 PRO 117 HG3 -1.09 0.00 -0.01 -0.04 2.03 0.89 3hciA1 PRO 117 HD2 -0.48 0.17 0.10 -0.04 3.68 3.43 3hciA1 PRO 117 HD3 -0.73 0.11 0.06 -0.04 3.65 3.05 3hciA1 PRO 118 HA -0.16 0.03 0.38 -0.51 4.44 4.18 3hciA1 PRO 118 HB2 -0.14 0.02 -0.02 -0.04 2.28 2.09 3hciA1 PRO 118 HB3 -0.11 0.06 0.06 -0.04 2.02 1.98 3hciA1 PRO 118 HG2 -0.08 0.02 0.06 -0.04 2.03 1.98 3hciA1 PRO 118 HG3 -0.08 0.07 0.03 -0.04 2.03 2.01 3hciA1 PRO 118 HD2 -0.13 0.09 0.20 -0.04 3.68 3.80 3hciA1 PRO 118 HD3 -0.10 0.18 0.14 -0.04 3.65 3.84 3hciA1 PRO 119 HA -0.16 0.03 0.33 -0.51 4.44 4.14 3hciA1 PRO 119 HB2 -0.10 0.04 -0.02 -0.04 2.28 2.16 3hciA1 PRO 119 HB3 -0.14 0.01 0.08 -0.04 2.02 1.93 3hciA1 PRO 119 HG2 -0.34 0.04 0.04 -0.04 2.03 1.73 3hciA1 PRO 119 HG3 -0.28 0.03 0.08 -0.04 2.03 1.83 3hciA1 PRO 119 HD2 -1.74 0.08 0.03 -0.04 3.68 2.01 3hciA1 PRO 119 HD3 -0.75 0.15 0.45 -0.04 3.65 3.46 3hciA1 THR 120 H -0.23 0.23 0.12 -0.55 8.28 7.84 3hciA1 THR 120 HA 0.00 0.16 0.56 -0.75 4.39 4.36 3hciA1 THR 120 HB 0.13 -0.01 0.06 -0.04 4.32 4.47 3hciA1 THR 120 HG23 0.20 -0.01 -0.04 -0.04 1.22 1.32 3hciA1 GLY 121 H -0.07 0.63 0.01 -0.55 8.43 8.45 3hciA1 GLY 121 HA2 -0.03 0.24 -0.15 -0.51 4.01 3.55 3hciA1 GLY 121 HA3 -0.00 0.08 0.48 -0.51 4.01 4.05 3hciA1 GLU 122 H 0.08 0.14 -0.08 -0.55 8.60 8.20 3hciA1 GLU 122 HA 0.09 0.23 0.92 -0.75 4.29 4.77 3hciA1 GLU 122 HB2 0.13 -0.01 -0.14 -0.04 2.09 2.03 3hciA1 GLU 122 HB3 0.22 0.12 -0.05 -0.04 1.99 2.25 3hciA1 GLU 122 HG2 -0.05 -0.07 -0.12 -0.04 2.34 2.06 3hciA1 GLU 122 HG3 0.04 0.04 -0.10 -0.04 2.34 2.27 3hciA1 ARG 123 H 0.13 0.69 0.29 -0.55 8.46 9.01 3hciA1 ARG 123 HA 0.44 0.29 0.94 -0.75 4.34 5.25 3hciA1 ARG 123 HB2 0.38 0.05 -0.20 -0.04 1.90 2.09 3hciA1 ARG 123 HB3 0.29 -0.10 0.03 -0.04 1.80 1.97 3hciA1 ARG 123 HG2 0.28 -0.06 -0.34 -0.04 1.67 1.51 3hciA1 ARG 123 HG3 0.27 0.06 -0.21 -0.04 1.67 1.75 3hciA1 ARG 123 HD2 0.10 -0.07 -0.12 -0.04 3.22 3.09 3hciA1 ARG 123 HD3 0.29 0.07 -0.13 -0.04 3.22 3.41 3hciA1 HIS 124 H 0.42 0.77 0.19 -0.55 8.41 9.23 3hciA1 HIS 124 HA 0.09 0.11 0.86 -0.75 4.63 4.94 3hciA1 HIS 124 HB2 0.03 0.01 0.09 -0.04 3.26 3.35 3hciA1 HIS 124 HB3 -0.02 -0.01 -0.14 -0.04 3.20 2.99 3hciA1 HIS 124 HD2 0.26 0.15 -0.41 -0.04 6.97 6.92 3hciA1 HIS 124 HE1 0.09 0.03 -0.14 -0.04 7.75 7.69 3hciA1 SER 125 H 0.09 0.91 0.37 -0.55 8.46 9.29 3hciA1 SER 125 HA 0.03 0.15 0.83 -0.75 4.49 4.75 3hciA1 SER 125 HB2 0.26 0.00 -0.02 -0.04 3.95 4.16 3hciA1 SER 125 HB3 0.15 -0.08 0.19 -0.04 3.93 4.16 3hciA1 LEU 126 H -0.01 0.69 0.21 -0.55 8.37 8.72 3hciA1 LEU 126 HA -0.09 0.26 0.80 -0.75 4.35 4.57 3hciA1 LEU 126 HB2 0.01 0.09 -0.11 -0.04 1.64 1.58 3hciA1 LEU 126 HB3 0.01 0.03 -0.25 -0.04 1.64 1.39 3hciA1 LEU 126 HG -0.29 -0.04 -0.25 -0.04 1.64 1.01 3hciA1 LEU 126 HD13 0.04 0.02 -0.23 -0.04 0.93 0.72 3hciA1 LEU 126 HD23 -0.38 -0.01 -0.51 -0.04 0.89 -0.05 3hciA1 ASN 127 H -0.06 0.72 0.33 -0.55 8.53 8.97 3hciA1 ASN 127 HA 0.18 0.06 0.87 -0.75 4.76 5.11 3hciA1 ASN 127 HB2 0.03 0.14 0.19 -0.04 2.88 3.19 3hciA1 ASN 127 HB3 0.11 -0.20 0.06 -0.04 2.79 2.71 3hciA1 ASN 127 HD21 0.11 0.11 -0.02 -0.04 7.03 7.19 3hciA1 ASN 127 HD22 -0.06 0.12 -0.19 -0.04 7.74 7.56 3hciA1 SER 128 H 0.21 0.18 0.15 -0.55 8.46 8.45 3hciA1 SER 128 HA 0.32 0.17 0.31 -0.75 4.49 4.53 3hciA1 SER 128 HB2 0.17 0.08 0.05 -0.04 3.95 4.22 3hciA1 SER 128 HB3 0.11 -0.04 0.17 -0.04 3.93 4.13 3hciA1 VAL 129 H 0.14 0.01 -0.25 -0.55 8.24 7.59 3hciA1 VAL 129 HA 0.12 0.17 0.46 -0.75 4.13 4.13 3hciA1 VAL 129 HB 0.09 -0.08 0.06 -0.04 2.12 2.14 3hciA1 VAL 129 HG13 0.09 0.01 -0.19 -0.04 0.97 0.84 3hciA1 VAL 129 HG23 0.06 0.00 0.02 -0.04 0.95 0.99 3hciA1 SER 130 H 0.11 0.25 -0.39 -0.55 8.46 7.89 3hciA1 SER 130 HA 0.06 0.05 0.60 -0.75 4.49 4.44 3hciA1 SER 130 HB2 0.03 0.22 0.19 -0.04 3.95 4.35 3hciA1 SER 130 HB3 -0.00 -0.07 0.20 -0.04 3.93 4.02 3hciA1 LEU 131 H 0.21 0.32 -0.53 -0.55 8.37 7.83 3hciA1 LEU 131 HA 0.09 0.25 1.03 -0.75 4.35 4.97 3hciA1 LEU 131 HB2 0.22 0.02 -0.03 -0.04 1.64 1.81 3hciA1 LEU 131 HB3 0.10 0.04 -0.05 -0.04 1.64 1.68 3hciA1 LEU 131 HG 0.10 0.01 -0.31 -0.04 1.64 1.39 3hciA1 LEU 131 HD13 -0.00 -0.03 -0.20 -0.04 0.93 0.66 3hciA1 LEU 131 HD23 0.08 0.01 -0.28 -0.04 0.89 0.66 3hciA1 ALA 132 H 0.06 0.60 0.17 -0.55 8.40 8.69 3hciA1 ALA 132 HA 0.30 0.14 0.57 -0.75 4.34 4.60 3hciA1 ALA 132 HB3 0.07 0.02 -0.01 -0.04 1.41 1.45 3hciA1 PHE 133 H 0.24 0.21 0.12 -0.55 8.34 8.36 3hciA1 PHE 133 HA -0.41 0.27 1.06 -0.75 4.62 4.79 3hciA1 PHE 133 HB2 -0.88 -0.00 -0.15 -0.04 3.15 2.08 3hciA1 PHE 133 HB3 0.00 -0.03 0.02 -0.04 3.06 3.01 3hciA1 PHE 133 HD2 -0.89 -0.00 -0.29 -0.04 7.28 6.06 3hciA1 PHE 133 HE2 -0.19 -0.02 -0.34 -0.04 7.38 6.78 3hciA1 PHE 133 HZ -0.06 -0.02 -0.72 -0.04 7.32 6.48 3hciA1 THR 134 H -0.82 0.71 0.25 -0.55 8.28 7.87 3hciA1 THR 134 HA -0.34 0.15 0.84 -0.75 4.39 4.29 3hciA1 THR 134 HB -0.29 -0.10 0.12 -0.04 4.32 4.02 3hciA1 THR 134 HG23 -0.15 0.05 -0.28 -0.04 1.22 0.80 3hciA1 GLU 135 H -0.34 0.15 0.05 -0.55 8.60 7.92 3hciA1 GLU 135 HA -0.40 0.13 0.53 -0.75 4.29 3.80 3hciA1 GLU 135 HB2 0.09 -0.03 0.08 -0.04 2.09 2.18 3hciA1 GLU 135 HB3 -0.03 0.01 0.06 -0.04 1.99 1.99 3hciA1 GLU 135 HG2 0.03 0.10 0.05 -0.04 2.34 2.48 3hciA1 GLU 135 HG3 0.16 0.10 0.15 -0.04 2.34 2.70 3hciA1 ASP 136 H -0.04 0.68 0.38 -0.55 8.40 8.87 3hciA1 ASP 136 HA -0.04 -0.07 0.42 -0.75 4.63 4.18 3hciA1 ASP 136 HB2 0.03 0.10 0.02 -0.04 2.71 2.82 3hciA1 ASP 136 HB3 0.01 0.02 -0.01 -0.04 2.70 2.68 3hciA1 GLY 137 H -0.02 -0.04 0.09 -0.55 8.43 7.91 3hciA1 GLY 137 HA2 -0.01 -0.01 0.28 -0.51 4.01 3.77 3hciA1 GLY 137 HA3 -0.01 0.11 0.48 -0.51 4.01 4.09 3hciA1 GLN 138 H -0.05 0.50 -0.41 -0.55 8.47 7.96 3hciA1 GLN 138 HA -0.02 0.12 0.68 -0.75 4.36 4.38 3hciA1 GLN 138 HB2 -0.09 0.05 0.01 -0.04 2.15 2.07 3hciA1 GLN 138 HB3 -0.05 0.08 0.06 -0.04 2.02 2.08 3hciA1 GLN 138 HG2 -0.04 0.05 -0.11 -0.04 2.40 2.26 3hciA1 GLN 138 HG3 -0.03 -0.09 0.02 -0.04 2.39 2.25 3hciA1 GLN 138 HE21 -0.00 -0.02 -0.07 -0.04 6.97 6.83 3hciA1 GLN 138 HE22 -0.01 0.05 -0.14 -0.04 7.69 7.55 3hciA1 PRO 139 HA -0.02 0.07 0.47 -0.51 4.44 4.45 3hciA1 PRO 139 HB2 -0.02 0.19 -0.05 -0.04 2.28 2.36 3hciA1 PRO 139 HB3 -0.01 0.02 0.04 -0.04 2.02 2.02 3hciA1 PRO 139 HG2 -0.02 0.03 0.05 -0.04 2.03 2.05 3hciA1 PRO 139 HG3 -0.01 0.01 0.06 -0.04 2.03 2.05 3hciA1 PRO 139 HD2 -0.02 0.03 0.20 -0.04 3.68 3.85 3hciA1 PRO 139 HD3 -0.02 0.13 0.20 -0.04 3.65 3.92 3hciA1 LEU 140 H -0.01 0.27 0.11 -0.55 8.37 8.19 3hciA1 LEU 140 HA -0.06 0.03 0.51 -0.75 4.35 4.08 3hciA1 LEU 140 HB2 0.01 0.24 0.11 -0.04 1.64 1.97 3hciA1 LEU 140 HB3 -0.02 -0.08 0.08 -0.04 1.64 1.58 3hciA1 LEU 140 HG 0.00 0.01 0.02 -0.04 1.64 1.62 3hciA1 LEU 140 HD13 0.13 0.02 -0.02 -0.04 0.93 1.02 3hciA1 LEU 140 HD23 -0.08 -0.02 -0.02 -0.04 0.89 0.73 3hciA1 PRO 141 HA -0.02 0.12 0.37 -0.51 4.44 4.40 3hciA1 PRO 141 HB2 -0.02 0.03 -0.09 -0.04 2.28 2.16 3hciA1 PRO 141 HB3 -0.02 0.02 0.05 -0.04 2.02 2.03 3hciA1 PRO 141 HG2 -0.04 -0.03 0.07 -0.04 2.03 1.98 3hciA1 PRO 141 HG3 -0.04 0.01 -0.01 -0.04 2.03 1.95 3hciA1 PRO 141 HD2 -0.06 0.09 0.18 -0.04 3.68 3.84 3hciA1 PRO 141 HD3 -0.06 0.13 0.12 -0.04 3.65 3.79 3hciA1 ASN 142 H -0.02 0.08 -0.16 -0.55 8.53 7.88 3hciA1 ASN 142 HA -0.01 -0.02 0.27 -0.75 4.76 4.25 3hciA1 ASN 142 HB2 0.01 0.20 -0.13 -0.04 2.88 2.91 3hciA1 ASN 142 HB3 -0.01 0.14 -0.15 -0.04 2.79 2.73 3hciA1 ASN 142 HD21 -0.01 0.13 -0.04 -0.04 7.03 7.07 3hciA1 ASN 142 HD22 -0.01 0.12 -0.14 -0.04 7.74 7.68 3hciA1 PRO 143 HA -0.01 0.16 0.33 -0.51 4.44 4.41 3hciA1 PRO 143 HB2 -0.02 0.02 -0.08 -0.04 2.28 2.16 3hciA1 PRO 143 HB3 -0.01 0.04 0.04 -0.04 2.02 2.05 3hciA1 PRO 143 HG2 -0.02 0.10 -0.20 -0.04 2.03 1.87 3hciA1 PRO 143 HG3 -0.01 0.04 -0.17 -0.04 2.03 1.85 3hciA1 PRO 143 HD2 -0.03 0.25 -0.12 -0.04 3.68 3.74 3hciA1 PRO 143 HD3 -0.03 -0.05 -0.21 -0.04 3.65 3.33 3hciA1 LEU 144 H -0.02 0.09 -0.36 -0.55 8.37 7.54 3hciA1 LEU 144 HA -0.01 0.16 0.67 -0.75 4.35 4.41 3hciA1 LEU 144 HB2 -0.02 -0.02 -0.05 -0.04 1.64 1.52 3hciA1 LEU 144 HB3 -0.02 -0.00 0.06 -0.04 1.64 1.64 3hciA1 LEU 144 HG -0.03 0.00 -0.07 -0.04 1.64 1.50 3hciA1 LEU 144 HD13 -0.03 0.01 -0.04 -0.04 0.93 0.83 3hciA1 LEU 144 HD23 -0.02 0.00 -0.05 -0.04 0.89 0.78 3hciA1 GLN 145 H -0.01 0.43 -0.41 -0.55 8.47 7.94 3hciA1 GLN 145 HA -0.01 0.10 0.29 -0.75 4.36 3.99 3hciA1 GLN 145 HB2 -0.01 0.04 -0.16 -0.04 2.15 1.98 3hciA1 GLN 145 HB3 -0.01 -0.07 0.10 -0.04 2.02 2.00 3hciA1 GLN 145 HG2 -0.01 0.01 0.01 -0.04 2.40 2.37 3hciA1 GLN 145 HG3 -0.01 0.13 -0.09 -0.04 2.39 2.37 3hciA1 GLN 145 HE21 -0.01 -0.07 -0.03 -0.04 6.97 6.81 3hciA1 GLN 145 HE22 -0.01 0.06 -0.13 -0.04 7.69 7.57 3hciA1 ARG 146 H -0.00 0.10 -0.05 -0.55 8.46 7.95 3hciA1 ARG 146 HA -0.01 0.19 0.88 -0.75 4.34 4.64 3hciA1 ARG 146 HB2 0.01 -0.05 -0.02 -0.04 1.90 1.80 3hciA1 ARG 146 HB3 -0.01 -0.06 0.05 -0.04 1.80 1.74 3hciA1 ARG 146 HG2 -0.01 0.14 -0.20 -0.04 1.67 1.55 3hciA1 ARG 146 HG3 -0.01 -0.09 -0.42 -0.04 1.67 1.11 3hciA1 ARG 146 HD2 -0.00 0.03 -0.03 -0.04 3.22 3.17 3hciA1 ARG 146 HD3 -0.01 -0.09 -0.00 -0.04 3.22 3.08 3hciA1 ALA 147 H -0.03 0.08 0.12 -0.55 8.40 8.03 3hciA1 ALA 147 HA -0.04 0.18 0.39 -0.75 4.34 4.11 3hciA1 ALA 147 HB3 -0.03 -0.01 0.12 -0.04 1.41 1.44 3hciA1 GLY 148 H -0.07 0.13 0.16 -0.55 8.43 8.11 3hciA1 GLY 148 HA2 -0.10 0.05 0.37 -0.51 4.01 3.81 3hciA1 GLY 148 HA3 -0.15 0.20 0.66 -0.51 4.01 4.21 3hciA1 ALA 149 H -0.40 0.44 0.24 -0.55 8.40 8.14 3hciA1 ALA 149 HA -0.19 0.06 0.32 -0.75 4.34 3.78 3hciA1 ALA 149 HB3 -0.66 0.01 0.04 -0.04 1.41 0.75 3hciA1 GLU 150 H -0.29 0.20 -0.51 -0.55 8.60 7.46 3hciA1 GLU 150 HA 0.16 0.09 0.32 -0.75 4.29 4.10 3hciA1 GLU 150 HB2 0.08 -0.08 -0.00 -0.04 2.09 2.04 3hciA1 GLU 150 HB3 0.01 0.23 -0.09 -0.04 1.99 2.10 3hciA1 GLU 150 HG2 0.06 -0.01 0.01 -0.04 2.34 2.36 3hciA1 GLU 150 HG3 0.24 0.01 0.02 -0.04 2.34 2.58 3hciA1 THR 151 H -0.07 0.22 -0.34 -0.55 8.28 7.54 3hciA1 THR 151 HA -0.02 0.17 0.70 -0.75 4.39 4.48 3hciA1 THR 151 HB -0.02 -0.03 0.07 -0.04 4.32 4.29 3hciA1 THR 151 HG23 -0.03 0.01 -0.06 -0.04 1.22 1.10 3hciA1 GLN 152 H -0.05 0.16 -0.43 -0.55 8.47 7.61 3hciA1 GLN 152 HA -0.02 0.07 0.57 -0.75 4.36 4.23 3hciA1 GLN 152 HB2 -0.03 0.17 0.11 -0.04 2.15 2.36 3hciA1 GLN 152 HB3 -0.01 0.06 0.08 -0.04 2.02 2.10 3hciA1 GLN 152 HG2 -0.06 -0.02 -0.03 -0.04 2.40 2.25 3hciA1 GLN 152 HG3 -0.04 -0.05 0.00 -0.04 2.39 2.26 3hciA1 GLN 152 HE21 -0.02 -0.03 -0.00 -0.04 6.97 6.88 3hciA1 GLN 152 HE22 -0.02 0.00 0.03 -0.04 7.69 7.67 3hciA1 PRO 153 HA -0.01 0.15 0.42 -0.51 4.44 4.49 3hciA1 PRO 153 HB2 -0.01 -0.18 -0.12 -0.04 2.28 1.94 3hciA1 PRO 153 HB3 -0.01 0.20 -0.09 -0.04 2.02 2.08 3hciA1 PRO 153 HG2 -0.00 -0.04 0.07 -0.04 2.03 2.02 3hciA1 PRO 153 HG3 -0.01 0.04 0.06 -0.04 2.03 2.09 3hciA1 PRO 153 HD2 -0.01 0.03 0.22 -0.04 3.68 3.87 3hciA1 PRO 153 HD3 -0.01 0.16 0.13 -0.04 3.65 3.90 3hciA1 ALA 154 H -0.02 0.71 0.05 -0.55 8.40 8.59 3hciA1 ALA 154 HA 0.05 0.14 0.14 -0.75 4.34 3.91 3hciA1 ALA 154 HB3 -0.07 0.02 -0.01 -0.04 1.41 1.30