============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. PHE 6 1.000 2.512 0.776 4.893 -99.200 -91.000 HIS 9 0.900 9.831 -10.891 2.925 -99.200 -91.000 HIS 10 0.900 14.696 -7.955 -2.726 -99.200 -91.000 HIS 12 0.900 12.676 -4.522 -4.194 -99.200 -91.000 PHE 13 1.000 11.832 1.179 1.729 -99.200 -91.000 HIS 24 0.900 11.043 3.765 -6.882 -99.200 -91.000 HIS 25 0.900 17.350 -0.557 -2.674 -99.200 -91.000 HIS 27 0.900 19.299 6.502 -3.943 -99.200 -91.000 HIS 28 0.900 20.094 9.935 -5.168 -99.200 -91.000 HIS 30 0.900 13.011 14.711 -4.676 -99.200 -91.000 HIS 31 0.900 9.448 16.200 -3.839 -99.200 -91.000 HIS 33 0.900 5.873 12.420 0.596 -99.200 -91.000 PHE 34 1.000 1.541 5.247 -1.421 -99.200 -91.000 HIS 35 0.900 0.303 11.372 6.462 -99.200 -91.000 HIS 39 0.900 -9.380 9.469 6.506 -99.200 -91.000 HIS 48 0.900 1.580 17.065 -1.252 -99.200 -91.000 TYR 52 0.840 -7.725 9.394 0.419 -99.200 -91.000 HIS 58 0.900 -10.616 -9.754 -14.808 -99.200 -91.000 TYR 62 0.840 -8.342 2.152 -9.205 -99.200 -91.000 HIS 65 0.900 -10.152 12.300 -7.669 -99.200 -91.000 HIS 66 0.900 -12.708 13.850 -2.919 -99.200 -91.000 HIS 68 0.900 -16.729 10.056 2.893 -99.200 -91.000 HIS 71 0.900 -12.740 -2.381 -3.584 -99.200 -91.000 PHE 74 1.000 -7.121 -0.046 0.610 -99.200 -91.000 HIS 75 0.900 -9.437 -2.346 10.015 -99.200 -91.000 HIS 78 0.900 0.622 -0.898 13.520 -99.200 -91.000 HIS 79 0.900 1.079 -10.458 11.859 -99.200 -91.000 HIS 88 0.900 -15.779 -5.727 -1.416 -99.200 -91.000 HIS 89 0.900 -14.650 -9.947 -3.340 -99.200 -91.000 HIS 90 0.900 -12.190 -11.477 5.582 -99.200 -91.000 HIS 91 0.900 -9.471 -8.484 -2.568 -99.200 -91.000 TYR 92 0.840 -5.590 -9.474 5.299 -99.200 -91.000 HIS 97 0.900 12.035 -11.110 -5.849 -99.200 -91.000 HIS 98 0.900 7.039 -14.904 -11.116 -99.200 -91.000 HIS 100 0.900 2.477 -6.738 -11.129 -99.200 -91.000 HIS 106 0.900 -3.971 -18.490 1.130 -99.200 -91.000 HIS 107 0.900 -3.256 -13.160 8.240 -99.200 -91.000 HIS 109 0.900 6.614 -14.968 6.080 -99.200 -91.000 PHE 113 1.000 3.194 -5.089 1.501 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hceA1 MET 1 HA 0.17 0.03 0.22 -0.75 4.52 4.19 1hceA1 MET 1 HB2 0.10 -0.02 0.07 -0.04 2.15 2.25 1hceA1 MET 1 HB3 0.08 -0.04 0.12 -0.04 2.03 2.16 1hceA1 MET 1 HG2 0.07 -0.01 0.01 -0.04 2.63 2.65 1hceA1 MET 1 HG3 0.12 0.03 0.04 -0.04 2.56 2.71 1hceA1 MET 1 HE3 0.05 -0.00 0.01 -0.04 2.10 2.12 1hceA1 GLY 2 H 0.30 0.46 0.28 -0.55 8.43 8.93 1hceA1 GLY 2 HA2 0.10 0.10 0.79 -0.51 4.01 4.49 1hceA1 GLY 2 HA3 0.19 0.03 0.33 -0.51 4.01 4.05 1hceA1 ASN 3 H 0.02 0.12 0.11 -0.55 8.53 8.24 1hceA1 ASN 3 HA -0.11 0.22 0.78 -0.75 4.76 4.90 1hceA1 ASN 3 HB2 -0.35 0.03 -0.17 -0.04 2.88 2.34 1hceA1 ASN 3 HB3 -0.16 -0.05 0.13 -0.04 2.79 2.67 1hceA1 ASN 3 HD21 -0.52 0.06 0.00 -0.04 7.03 6.53 1hceA1 ASN 3 HD22 -0.40 -0.04 -0.02 -0.04 7.74 7.24 1hceA1 ARG 4 H 0.11 0.39 0.05 -0.55 8.46 8.46 1hceA1 ARG 4 HA 0.10 0.00 0.61 -0.75 4.34 4.30 1hceA1 ARG 4 HB2 0.06 -0.05 -0.49 -0.04 1.90 1.37 1hceA1 ARG 4 HB3 0.15 0.10 -0.08 -0.04 1.80 1.93 1hceA1 ARG 4 HG2 0.22 -0.05 -0.09 -0.04 1.67 1.71 1hceA1 ARG 4 HG3 0.13 -0.09 -0.01 -0.04 1.67 1.66 1hceA1 ARG 4 HD2 0.04 0.05 -0.10 -0.04 3.22 3.16 1hceA1 ARG 4 HD3 0.10 -0.06 0.03 -0.04 3.22 3.25 1hceA1 ALA 5 H 0.25 0.43 0.26 -0.55 8.40 8.80 1hceA1 ALA 5 HA 0.17 0.15 0.64 -0.75 4.34 4.54 1hceA1 ALA 5 HB3 0.35 0.01 -0.11 -0.04 1.41 1.62 1hceA1 PHE 6 H 0.38 0.43 0.15 -0.55 8.34 8.75 1hceA1 PHE 6 HA 0.18 0.20 1.05 -0.75 4.62 5.30 1hceA1 PHE 6 HB2 0.31 -0.01 0.11 -0.04 3.15 3.53 1hceA1 PHE 6 HB3 0.56 0.02 -0.07 -0.04 3.06 3.52 1hceA1 PHE 6 HD2 0.08 0.10 -0.23 -0.04 7.28 7.19 1hceA1 PHE 6 HE2 0.06 -0.03 -0.14 -0.04 7.38 7.23 1hceA1 PHE 6 HZ 0.09 0.00 -0.18 -0.04 7.32 7.19 1hceA1 LYS 7 H 0.07 0.32 0.07 -0.55 8.42 8.33 1hceA1 LYS 7 HA 0.17 0.24 0.58 -0.75 4.32 4.55 1hceA1 LYS 7 HB2 -0.31 0.03 -0.05 -0.04 1.87 1.50 1hceA1 LYS 7 HB3 -0.07 -0.20 0.06 -0.04 1.79 1.54 1hceA1 LYS 7 HG2 0.05 0.09 -0.20 -0.04 1.46 1.37 1hceA1 LYS 7 HG3 -0.12 0.09 -0.32 -0.04 1.46 1.07 1hceA1 LYS 7 HD2 -0.09 -0.08 -0.11 -0.04 1.69 1.37 1hceA1 LYS 7 HD3 -0.04 -0.05 -0.23 -0.04 1.68 1.32 1hceA1 LYS 7 HE2 -0.26 0.06 -0.15 -0.04 2.99 2.60 1hceA1 LYS 7 HE3 -0.27 -0.01 -0.11 -0.04 2.99 2.56 1hceA1 SER 8 H 0.04 0.82 0.39 -0.55 8.46 9.16 1hceA1 SER 8 HA -0.73 0.18 0.96 -0.75 4.49 4.15 1hceA1 SER 8 HB2 -0.26 0.03 0.16 -0.04 3.95 3.84 1hceA1 SER 8 HB3 -0.40 -0.01 0.23 -0.04 3.93 3.71 1hceA1 HIS 9 H 0.02 0.15 -0.22 -0.55 8.41 7.81 1hceA1 HIS 9 HA -0.04 0.02 0.35 -0.75 4.63 4.21 1hceA1 HIS 9 HB2 -0.11 0.14 -0.68 -0.04 3.26 2.57 1hceA1 HIS 9 HB3 -0.02 -0.01 0.02 -0.04 3.20 3.15 1hceA1 HIS 9 HD2 -0.07 0.11 0.03 -0.04 6.97 7.00 1hceA1 HIS 9 HE1 -0.23 -0.00 0.01 -0.04 7.75 7.49 1hceA1 HIS 10 H -0.09 0.13 0.12 -0.55 8.41 8.02 1hceA1 HIS 10 HA 0.01 0.02 0.39 -0.75 4.63 4.30 1hceA1 HIS 10 HB2 0.05 -0.03 -0.15 -0.04 3.26 3.09 1hceA1 HIS 10 HB3 0.29 0.29 -0.01 -0.04 3.20 3.73 1hceA1 HIS 10 HD2 -0.23 -0.04 -0.01 -0.04 6.97 6.65 1hceA1 HIS 10 HE1 0.13 -0.00 -0.06 -0.04 7.75 7.77 1hceA1 GLY 11 H 0.30 0.87 -0.48 -0.55 8.43 8.57 1hceA1 GLY 11 HA2 0.19 -0.05 0.14 -0.51 4.01 3.78 1hceA1 GLY 11 HA3 0.24 0.18 0.84 -0.51 4.01 4.76 1hceA1 HIS 12 H 0.53 0.36 0.16 -0.55 8.41 8.92 1hceA1 HIS 12 HA 0.20 0.36 0.93 -0.75 4.63 5.37 1hceA1 HIS 12 HB2 0.01 -0.04 -0.21 -0.04 3.26 2.98 1hceA1 HIS 12 HB3 -0.07 0.01 -0.31 -0.04 3.20 2.79 1hceA1 HIS 12 HD2 -0.09 -0.04 -0.03 -0.04 6.97 6.77 1hceA1 HIS 12 HE1 -0.27 -0.01 -0.07 -0.04 7.75 7.35 1hceA1 PHE 13 H 0.05 0.97 0.36 -0.55 8.34 9.17 1hceA1 PHE 13 HA 0.11 0.14 1.17 -0.75 4.62 5.28 1hceA1 PHE 13 HB2 0.12 -0.00 -0.22 -0.04 3.15 3.01 1hceA1 PHE 13 HB3 0.17 -0.20 -1.04 -0.04 3.06 1.95 1hceA1 PHE 13 HD2 0.11 -0.24 -0.58 -0.04 7.28 6.53 1hceA1 PHE 13 HE2 0.06 0.03 -0.11 -0.04 7.38 7.33 1hceA1 PHE 13 HZ 0.03 -0.15 -0.27 -0.04 7.32 6.89 1hceA1 LEU 14 H 0.30 0.33 0.28 -0.55 8.37 8.73 1hceA1 LEU 14 HA 0.08 0.15 0.54 -0.75 4.35 4.36 1hceA1 LEU 14 HB2 0.18 -0.15 0.17 -0.04 1.64 1.81 1hceA1 LEU 14 HB3 0.06 0.06 0.03 -0.04 1.64 1.75 1hceA1 LEU 14 HG 0.66 -0.02 0.01 -0.04 1.64 2.25 1hceA1 LEU 14 HD13 0.48 -0.01 -0.06 -0.04 0.93 1.30 1hceA1 LEU 14 HD23 0.20 -0.02 -0.04 -0.04 0.89 0.99 1hceA1 SER 15 H -0.07 0.76 0.46 -0.55 8.46 9.05 1hceA1 SER 15 HA -0.51 0.14 0.86 -0.75 4.49 4.22 1hceA1 SER 15 HB2 -0.11 0.04 -0.14 -0.04 3.95 3.70 1hceA1 SER 15 HB3 -0.11 -0.07 -0.11 -0.04 3.93 3.60 1hceA1 ALA 16 H -0.26 0.64 0.32 -0.55 8.40 8.56 1hceA1 ALA 16 HA -0.07 0.12 1.05 -0.75 4.34 4.68 1hceA1 ALA 16 HB3 0.07 -0.03 0.02 -0.04 1.41 1.43 1hceA1 GLU 17 H 0.02 0.39 0.12 -0.55 8.60 8.58 1hceA1 GLU 17 HA -0.03 0.02 0.39 -0.75 4.29 3.92 1hceA1 GLU 17 HB2 -0.07 0.28 -0.06 -0.04 2.09 2.20 1hceA1 GLU 17 HB3 0.07 -0.02 -0.23 -0.04 1.99 1.76 1hceA1 GLU 17 HG2 0.03 0.00 -0.03 -0.04 2.34 2.30 1hceA1 GLU 17 HG3 0.10 -0.04 -0.13 -0.04 2.34 2.23 1hceA1 GLY 18 H 0.01 0.14 0.10 -0.55 8.43 8.13 1hceA1 GLY 18 HA2 0.02 0.03 0.35 -0.51 4.01 3.89 1hceA1 GLY 18 HA3 0.02 -0.01 0.42 -0.51 4.01 3.93 1hceA1 GLU 19 H 0.02 0.11 0.17 -0.55 8.60 8.36 1hceA1 GLU 19 HA 0.04 0.19 0.81 -0.75 4.29 4.57 1hceA1 GLU 19 HB2 0.03 0.01 0.26 -0.04 2.09 2.35 1hceA1 GLU 19 HB3 0.02 0.01 0.08 -0.04 1.99 2.06 1hceA1 GLU 19 HG2 0.01 0.00 0.05 -0.04 2.34 2.37 1hceA1 GLU 19 HG3 0.02 -0.06 0.04 -0.04 2.34 2.30 1hceA1 ALA 20 H 0.04 0.51 -0.26 -0.55 8.40 8.15 1hceA1 ALA 20 HA 0.06 0.07 0.57 -0.75 4.34 4.28 1hceA1 ALA 20 HB3 0.03 0.03 -0.03 -0.04 1.41 1.40 1hceA1 VAL 21 H 0.06 0.14 0.16 -0.55 8.24 8.05 1hceA1 VAL 21 HA 0.03 0.12 0.78 -0.75 4.13 4.31 1hceA1 VAL 21 HB 0.08 -0.01 0.13 -0.04 2.12 2.28 1hceA1 VAL 21 HG13 0.07 0.04 0.01 -0.04 0.97 1.05 1hceA1 VAL 21 HG23 0.15 -0.01 -0.08 -0.04 0.95 0.97 1hceA1 LYS 22 H 0.01 0.60 0.24 -0.55 8.42 8.72 1hceA1 LYS 22 HA 0.02 0.14 0.71 -0.75 4.32 4.44 1hceA1 LYS 22 HB2 0.32 0.05 -0.22 -0.04 1.87 1.98 1hceA1 LYS 22 HB3 -0.01 -0.11 0.06 -0.04 1.79 1.69 1hceA1 LYS 22 HG2 0.06 0.02 -0.68 -0.04 1.46 0.83 1hceA1 LYS 22 HG3 0.10 -0.04 -0.18 -0.04 1.46 1.29 1hceA1 LYS 22 HD2 -0.03 -0.06 0.05 -0.04 1.69 1.60 1hceA1 LYS 22 HD3 -0.00 0.29 -0.03 -0.04 1.68 1.90 1hceA1 LYS 22 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.88 1hceA1 LYS 22 HE3 0.00 -0.01 -0.10 -0.04 2.99 2.84 1hceA1 THR 23 H -0.08 0.22 0.08 -0.55 8.28 7.95 1hceA1 THR 23 HA 0.08 0.28 0.75 -0.75 4.39 4.75 1hceA1 THR 23 HB 0.04 0.00 -0.24 -0.04 4.32 4.07 1hceA1 THR 23 HG23 0.01 -0.00 -0.30 -0.04 1.22 0.89 1hceA1 HIS 24 H 0.07 0.60 0.19 -0.55 8.41 8.72 1hceA1 HIS 24 HA -0.15 0.17 0.86 -0.75 4.63 4.76 1hceA1 HIS 24 HB2 -0.21 0.11 -0.13 -0.04 3.26 2.99 1hceA1 HIS 24 HB3 -0.18 -0.13 0.01 -0.04 3.20 2.86 1hceA1 HIS 24 HD2 -0.09 -0.09 -0.58 -0.04 6.97 6.17 1hceA1 HIS 24 HE1 -0.04 -0.03 -0.08 -0.04 7.75 7.55 1hceA1 HIS 25 H -0.11 0.08 -0.01 -0.55 8.41 7.83 1hceA1 HIS 25 HA -0.32 0.36 0.69 -0.75 4.63 4.61 1hceA1 HIS 25 HB2 -0.15 -0.05 0.10 -0.04 3.26 3.12 1hceA1 HIS 25 HB3 -0.10 -0.01 0.15 -0.04 3.20 3.19 1hceA1 HIS 25 HD2 -0.13 0.25 -0.19 -0.04 6.97 6.86 1hceA1 HIS 25 HE1 -0.05 -0.01 -0.01 -0.04 7.75 7.63 1hceA1 GLY 26 H -0.05 0.02 -0.20 -0.55 8.43 7.65 1hceA1 GLY 26 HA2 -0.24 0.19 0.60 -0.51 4.01 4.05 1hceA1 GLY 26 HA3 -0.00 -0.03 0.31 -0.51 4.01 3.77 1hceA1 HIS 27 H -0.03 0.09 0.12 -0.55 8.41 8.05 1hceA1 HIS 27 HA -0.13 0.01 0.31 -0.75 4.63 4.07 1hceA1 HIS 27 HB2 0.00 -0.15 -0.22 -0.04 3.26 2.85 1hceA1 HIS 27 HB3 -0.02 0.27 0.37 -0.04 3.20 3.78 1hceA1 HIS 27 HD2 -0.07 0.02 0.01 -0.04 6.97 6.89 1hceA1 HIS 27 HE1 -0.02 -0.06 0.04 -0.04 7.75 7.67 1hceA1 HIS 28 H -0.26 0.07 0.19 -0.55 8.41 7.86 1hceA1 HIS 28 HA -0.10 0.08 0.57 -0.75 4.63 4.43 1hceA1 HIS 28 HB2 -0.14 0.00 0.07 -0.04 3.26 3.16 1hceA1 HIS 28 HB3 -0.16 -0.01 -0.03 -0.04 3.20 2.96 1hceA1 HIS 28 HD2 -0.07 -0.01 0.08 -0.04 6.97 6.93 1hceA1 HIS 28 HE1 -0.06 0.01 0.00 -0.04 7.75 7.66 1hceA1 ASP 29 H -0.09 0.08 0.15 -0.55 8.40 7.99 1hceA1 ASP 29 HA -1.61 0.01 0.29 -0.75 4.63 2.56 1hceA1 ASP 29 HB2 -0.30 -0.14 0.17 -0.04 2.71 2.39 1hceA1 ASP 29 HB3 -0.93 0.01 -0.01 -0.04 2.70 1.73 1hceA1 HIS 30 H -0.13 0.22 0.14 -0.55 8.41 8.09 1hceA1 HIS 30 HA -0.10 0.13 0.57 -0.75 4.63 4.47 1hceA1 HIS 30 HB2 -0.17 0.08 -0.78 -0.04 3.26 2.36 1hceA1 HIS 30 HB3 -0.76 -0.03 0.02 -0.04 3.20 2.39 1hceA1 HIS 30 HD2 -0.04 0.15 -0.07 -0.04 6.97 6.96 1hceA1 HIS 30 HE1 0.10 0.02 -0.06 -0.04 7.75 7.77 1hceA1 HIS 31 H -0.29 0.21 0.13 -0.55 8.41 7.91 1hceA1 HIS 31 HA -0.12 0.03 0.33 -0.75 4.63 4.12 1hceA1 HIS 31 HB2 0.11 0.09 -0.50 -0.04 3.26 2.92 1hceA1 HIS 31 HB3 -0.03 0.03 0.19 -0.04 3.20 3.35 1hceA1 HIS 31 HD2 -0.10 0.01 0.08 -0.04 6.97 6.92 1hceA1 HIS 31 HE1 -0.42 0.01 -0.03 -0.04 7.75 7.27 1hceA1 THR 32 H -0.09 0.06 -0.49 -0.55 8.28 7.21 1hceA1 THR 32 HA -0.07 0.09 0.45 -0.75 4.39 4.11 1hceA1 THR 32 HB -0.00 0.15 -0.18 -0.04 4.32 4.25 1hceA1 THR 32 HG23 -0.07 0.08 -0.11 -0.04 1.22 1.08 1hceA1 HIS 33 H -0.51 -0.04 0.01 -0.55 8.41 7.32 1hceA1 HIS 33 HA 0.01 0.24 0.54 -0.75 4.63 4.67 1hceA1 HIS 33 HB2 0.06 0.08 0.04 -0.04 3.26 3.40 1hceA1 HIS 33 HB3 0.01 -0.04 0.06 -0.04 3.20 3.19 1hceA1 HIS 33 HD2 0.12 0.00 -0.44 -0.04 6.97 6.61 1hceA1 HIS 33 HE1 -0.07 0.02 0.01 -0.04 7.75 7.67 1hceA1 PHE 34 H 0.33 0.43 0.17 -0.55 8.34 8.72 1hceA1 PHE 34 HA 0.09 0.12 0.84 -0.75 4.62 4.92 1hceA1 PHE 34 HB2 0.04 0.11 -0.24 -0.04 3.15 3.03 1hceA1 PHE 34 HB3 -0.07 -0.07 -0.16 -0.04 3.06 2.72 1hceA1 PHE 34 HD2 -0.11 0.14 -0.12 -0.04 7.28 7.15 1hceA1 PHE 34 HE2 -0.05 -0.03 -0.16 -0.04 7.38 7.10 1hceA1 PHE 34 HZ -0.02 0.00 -0.18 -0.04 7.32 7.08 1hceA1 HIS 35 H 0.09 0.32 0.09 -0.55 8.41 8.36 1hceA1 HIS 35 HA 0.04 0.51 1.07 -0.75 4.63 5.49 1hceA1 HIS 35 HB2 0.09 -0.14 0.01 -0.04 3.26 3.18 1hceA1 HIS 35 HB3 -0.01 0.09 0.12 -0.04 3.20 3.35 1hceA1 HIS 35 HD2 0.06 -0.06 -0.06 -0.04 6.97 6.86 1hceA1 HIS 35 HE1 0.03 -0.06 0.06 -0.04 7.75 7.73 1hceA1 VAL 36 H 0.36 0.45 0.39 -0.55 8.24 8.89 1hceA1 VAL 36 HA -0.05 0.23 0.80 -0.75 4.13 4.35 1hceA1 VAL 36 HB 0.13 0.11 -0.29 -0.04 2.12 2.03 1hceA1 VAL 36 HG13 0.10 0.01 -0.11 -0.04 0.97 0.94 1hceA1 VAL 36 HG23 0.21 -0.02 -0.12 -0.04 0.95 0.98 1hceA1 GLU 37 H -0.02 0.57 0.33 -0.55 8.60 8.93 1hceA1 GLU 37 HA -0.01 0.11 0.61 -0.75 4.29 4.25 1hceA1 GLU 37 HB2 -0.46 0.10 -0.10 -0.04 2.09 1.59 1hceA1 GLU 37 HB3 -0.18 -0.00 -0.11 -0.04 1.99 1.65 1hceA1 GLU 37 HG2 -0.05 -0.03 -0.03 -0.04 2.34 2.19 1hceA1 GLU 37 HG3 -0.04 0.14 0.03 -0.04 2.34 2.43 1hceA1 ASN 38 H 0.02 0.11 0.17 -0.55 8.53 8.28 1hceA1 ASN 38 HA 0.10 0.06 0.69 -0.75 4.76 4.86 1hceA1 ASN 38 HB2 -0.02 -0.05 0.00 -0.04 2.88 2.77 1hceA1 ASN 38 HB3 0.04 0.12 0.11 -0.04 2.79 3.02 1hceA1 ASN 38 HD21 0.04 0.05 0.00 -0.04 7.03 7.08 1hceA1 ASN 38 HD22 0.04 0.00 0.00 -0.04 7.74 7.75 1hceA1 HIS 39 H 0.13 0.91 0.31 -0.55 8.41 9.21 1hceA1 HIS 39 HA 0.03 0.04 0.69 -0.75 4.63 4.63 1hceA1 HIS 39 HB2 0.07 -0.04 -0.18 -0.04 3.26 3.08 1hceA1 HIS 39 HB3 0.06 -0.06 0.01 -0.04 3.20 3.17 1hceA1 HIS 39 HD2 0.07 -0.06 0.01 -0.04 6.97 6.95 1hceA1 HIS 39 HE1 0.08 -0.03 -0.09 -0.04 7.75 7.66 1hceA1 GLY 40 H -0.04 0.13 0.08 -0.55 8.43 8.06 1hceA1 GLY 40 HA2 -0.01 0.04 0.35 -0.51 4.01 3.88 1hceA1 GLY 40 HA3 0.01 -0.03 0.44 -0.51 4.01 3.92 1hceA1 GLY 41 H 0.00 0.07 0.24 -0.55 8.43 8.19 1hceA1 GLY 41 HA2 0.01 0.07 0.49 -0.51 4.01 4.06 1hceA1 GLY 41 HA3 -0.02 -0.04 0.38 -0.51 4.01 3.82 1hceA1 LYS 42 H 0.07 0.58 -0.27 -0.55 8.42 8.24 1hceA1 LYS 42 HA 0.24 0.12 0.82 -0.75 4.32 4.74 1hceA1 LYS 42 HB2 0.06 -0.02 0.00 -0.04 1.87 1.88 1hceA1 LYS 42 HB3 0.15 0.32 0.28 -0.04 1.79 2.50 1hceA1 LYS 42 HG2 -0.10 -0.04 -0.11 -0.04 1.46 1.16 1hceA1 LYS 42 HG3 -0.14 0.35 -0.15 -0.04 1.46 1.48 1hceA1 LYS 42 HD2 -0.08 -0.11 -0.33 -0.04 1.69 1.13 1hceA1 LYS 42 HD3 -0.03 0.03 -0.16 -0.04 1.68 1.49 1hceA1 LYS 42 HE2 -0.11 -0.01 -0.16 -0.04 2.99 2.67 1hceA1 LYS 42 HE3 -0.21 0.02 -0.10 -0.04 2.99 2.66 1hceA1 VAL 43 H 0.19 0.53 0.48 -0.55 8.24 8.89 1hceA1 VAL 43 HA 0.15 0.04 1.06 -0.75 4.13 4.62 1hceA1 VAL 43 HB 0.09 0.03 -0.17 -0.04 2.12 2.03 1hceA1 VAL 43 HG13 0.07 0.00 -0.14 -0.04 0.97 0.87 1hceA1 VAL 43 HG23 0.10 0.07 0.05 -0.04 0.95 1.13 1hceA1 ALA 44 H 0.14 0.73 0.37 -0.55 8.40 9.10 1hceA1 ALA 44 HA 0.08 -0.01 1.05 -0.75 4.34 4.71 1hceA1 ALA 44 HB3 -0.14 0.01 -0.06 -0.04 1.41 1.18 1hceA1 LEU 45 H -0.05 0.20 0.22 -0.55 8.37 8.20 1hceA1 LEU 45 HA -0.30 0.19 0.73 -0.75 4.35 4.22 1hceA1 LEU 45 HB2 -0.22 0.04 0.15 -0.04 1.64 1.57 1hceA1 LEU 45 HB3 -0.47 -0.08 0.04 -0.04 1.64 1.08 1hceA1 LEU 45 HG -0.42 0.01 -0.08 -0.04 1.64 1.11 1hceA1 LEU 45 HD13 -0.37 0.02 -0.13 -0.04 0.93 0.41 1hceA1 LEU 45 HD23 -0.30 0.01 -0.11 -0.04 0.89 0.45 1hceA1 LYS 46 H -0.40 0.64 0.27 -0.55 8.42 8.38 1hceA1 LYS 46 HA -0.74 0.38 0.97 -0.75 4.32 4.17 1hceA1 LYS 46 HB2 -0.50 0.01 -0.25 -0.04 1.87 1.09 1hceA1 LYS 46 HB3 -0.24 -0.07 0.10 -0.04 1.79 1.54 1hceA1 LYS 46 HG2 -0.34 0.00 -0.07 -0.04 1.46 1.02 1hceA1 LYS 46 HG3 -1.18 0.01 -0.11 -0.04 1.46 0.14 1hceA1 LYS 46 HD2 -0.04 -0.00 -0.13 -0.04 1.69 1.48 1hceA1 LYS 46 HD3 -0.17 0.01 -0.14 -0.04 1.68 1.34 1hceA1 LYS 46 HE2 -0.01 -0.01 -0.18 -0.04 2.99 2.75 1hceA1 LYS 46 HE3 0.08 -0.02 -0.11 -0.04 2.99 2.90 1hceA1 THR 47 H -0.23 0.47 0.24 -0.55 8.28 8.20 1hceA1 THR 47 HA 0.07 0.12 0.85 -0.75 4.39 4.67 1hceA1 THR 47 HB 0.14 0.07 0.06 -0.04 4.32 4.56 1hceA1 THR 47 HG23 0.21 0.03 -0.06 -0.04 1.22 1.36 1hceA1 HIS 48 H 0.20 0.16 0.06 -0.55 8.41 8.30 1hceA1 HIS 48 HA 0.12 0.06 0.18 -0.75 4.63 4.24 1hceA1 HIS 48 HB2 0.24 0.00 0.08 -0.04 3.26 3.54 1hceA1 HIS 48 HB3 -0.01 -0.00 0.04 -0.04 3.20 3.19 1hceA1 HIS 48 HD2 0.01 0.02 -0.01 -0.04 6.97 6.94 1hceA1 HIS 48 HE1 0.05 -0.00 0.03 -0.04 7.75 7.79 1hceA1 CYS 49 H -0.07 0.64 0.52 -0.55 8.50 9.05 1hceA1 CYS 49 HA -0.15 -0.02 0.29 -0.75 4.58 3.95 1hceA1 CYS 49 HB2 -0.41 -0.02 -0.42 -0.04 2.97 2.07 1hceA1 CYS 49 HB3 -0.17 -0.07 0.09 -0.04 2.97 2.78 1hceA1 GLY 50 H -0.01 0.01 0.24 -0.55 8.43 8.13 1hceA1 GLY 50 HA2 -0.02 -0.02 0.34 -0.51 4.01 3.80 1hceA1 GLY 50 HA3 -0.12 0.13 0.49 -0.51 4.01 4.00 1hceA1 LYS 51 H 0.04 -0.02 0.23 -0.55 8.42 8.12 1hceA1 LYS 51 HA 0.08 0.62 1.12 -0.75 4.32 5.39 1hceA1 LYS 51 HB2 -0.01 -0.14 -0.19 -0.04 1.87 1.50 1hceA1 LYS 51 HB3 0.02 -0.03 -0.07 -0.04 1.79 1.67 1hceA1 LYS 51 HG2 0.05 0.01 -0.14 -0.04 1.46 1.33 1hceA1 LYS 51 HG3 -0.06 0.42 -0.17 -0.04 1.46 1.60 1hceA1 LYS 51 HD2 -0.03 -0.11 -0.35 -0.04 1.69 1.17 1hceA1 LYS 51 HD3 0.03 -0.02 -0.17 -0.04 1.68 1.48 1hceA1 LYS 51 HE2 0.00 -0.03 -0.12 -0.04 2.99 2.81 1hceA1 LYS 51 HE3 0.03 0.02 -0.10 -0.04 2.99 2.90 1hceA1 TYR 52 H 0.21 0.79 0.16 -0.55 8.29 8.90 1hceA1 TYR 52 HA -0.12 0.37 0.89 -0.75 4.56 4.95 1hceA1 TYR 52 HB2 -0.06 0.09 -0.11 -0.04 3.06 2.94 1hceA1 TYR 52 HB3 -0.05 0.08 -0.15 -0.04 2.98 2.82 1hceA1 TYR 52 HD2 -0.09 -0.13 -0.50 -0.04 7.15 6.38 1hceA1 TYR 52 HE2 -0.22 -0.06 -0.14 -0.04 6.85 6.38 1hceA1 LEU 53 H -0.13 0.10 0.10 -0.55 8.37 7.90 1hceA1 LEU 53 HA -0.04 0.01 0.45 -0.75 4.35 4.02 1hceA1 LEU 53 HB2 -0.24 -0.12 0.13 -0.04 1.64 1.37 1hceA1 LEU 53 HB3 -0.13 0.07 -0.08 -0.04 1.64 1.46 1hceA1 LEU 53 HG -0.16 -0.09 0.10 -0.04 1.64 1.46 1hceA1 LEU 53 HD13 0.05 -0.01 -0.02 -0.04 0.93 0.91 1hceA1 LEU 53 HD23 -0.33 -0.03 -0.07 -0.04 0.89 0.42 1hceA1 SER 54 H -0.13 0.58 0.40 -0.55 8.46 8.77 1hceA1 SER 54 HA -0.17 0.33 0.86 -0.75 4.49 4.76 1hceA1 SER 54 HB2 -1.40 -0.15 -0.41 -0.04 3.95 1.95 1hceA1 SER 54 HB3 -0.82 -0.02 -0.08 -0.04 3.93 2.97 1hceA1 ILE 55 H -0.41 0.25 0.13 -0.55 8.25 7.67 1hceA1 ILE 55 HA -0.00 0.09 1.10 -0.75 4.18 4.61 1hceA1 ILE 55 HB 0.03 0.04 -0.00 -0.04 1.89 1.91 1hceA1 ILE 55 HG12 0.21 0.04 -0.34 -0.04 1.49 1.35 1hceA1 ILE 55 HG13 0.05 0.14 0.02 -0.04 1.21 1.38 1hceA1 ILE 55 HG23 0.18 0.02 -0.01 -0.04 0.93 1.08 1hceA1 ILE 55 HD13 0.27 -0.03 -0.09 -0.04 0.88 0.99 1hceA1 GLY 56 H 0.22 0.53 0.10 -0.55 8.43 8.74 1hceA1 GLY 56 HA2 0.14 0.15 0.74 -0.51 4.01 4.52 1hceA1 GLY 56 HA3 0.16 -0.02 0.31 -0.51 4.01 3.95 1hceA1 ASP 57 H 0.07 0.13 0.08 -0.55 8.40 8.14 1hceA1 ASP 57 HA 0.11 0.24 0.88 -0.75 4.63 5.11 1hceA1 ASP 57 HB2 -0.08 0.01 0.07 -0.04 2.71 2.67 1hceA1 ASP 57 HB3 -0.00 0.03 0.13 -0.04 2.70 2.81 1hceA1 HIS 58 H 0.15 0.15 0.13 -0.55 8.41 8.29 1hceA1 HIS 58 HA 0.05 0.04 0.34 -0.75 4.63 4.29 1hceA1 HIS 58 HB2 0.04 -0.09 -0.68 -0.04 3.26 2.50 1hceA1 HIS 58 HB3 0.04 0.08 0.19 -0.04 3.20 3.47 1hceA1 HIS 58 HD2 0.04 -0.02 0.08 -0.04 6.97 7.03 1hceA1 HIS 58 HE1 0.02 0.01 0.00 -0.04 7.75 7.74 1hceA1 LYS 59 H 0.15 0.00 -0.32 -0.55 8.42 7.70 1hceA1 LYS 59 HA 0.14 -0.05 0.22 -0.75 4.32 3.88 1hceA1 LYS 59 HB2 0.10 0.08 0.28 -0.04 1.87 2.28 1hceA1 LYS 59 HB3 0.09 -0.05 0.10 -0.04 1.79 1.88 1hceA1 LYS 59 HG2 0.08 -0.25 -0.56 -0.04 1.46 0.69 1hceA1 LYS 59 HG3 0.04 0.21 -0.41 -0.04 1.46 1.25 1hceA1 LYS 59 HD2 0.02 0.04 -0.03 -0.04 1.69 1.68 1hceA1 LYS 59 HD3 0.04 -0.01 -0.03 -0.04 1.68 1.63 1hceA1 LYS 59 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 1hceA1 LYS 59 HE3 0.01 -0.07 -0.07 -0.04 2.99 2.82 1hceA1 GLN 60 H 0.16 0.23 -0.32 -0.55 8.47 7.99 1hceA1 GLN 60 HA 0.13 0.19 0.97 -0.75 4.36 4.89 1hceA1 GLN 60 HB2 0.13 -0.13 0.11 -0.04 2.15 2.21 1hceA1 GLN 60 HB3 0.10 -0.03 0.04 -0.04 2.02 2.09 1hceA1 GLN 60 HG2 0.13 0.29 -0.40 -0.04 2.40 2.38 1hceA1 GLN 60 HG3 0.13 -0.12 -0.04 -0.04 2.39 2.32 1hceA1 GLN 60 HE21 0.06 -0.07 0.00 -0.04 6.97 6.92 1hceA1 GLN 60 HE22 0.04 -0.01 0.02 -0.04 7.69 7.69 1hceA1 VAL 61 H 0.14 0.27 0.18 -0.55 8.24 8.28 1hceA1 VAL 61 HA 0.19 0.05 1.08 -0.75 4.13 4.69 1hceA1 VAL 61 HB 0.16 -0.05 -0.45 -0.04 2.12 1.74 1hceA1 VAL 61 HG13 0.13 0.03 -0.05 -0.04 0.97 1.04 1hceA1 VAL 61 HG23 0.11 0.02 0.03 -0.04 0.95 1.07 1hceA1 TYR 62 H 0.02 0.49 0.21 -0.55 8.29 8.46 1hceA1 TYR 62 HA 0.06 0.13 0.65 -0.75 4.56 4.65 1hceA1 TYR 62 HB2 0.04 -0.04 0.17 -0.04 3.06 3.18 1hceA1 TYR 62 HB3 0.03 0.04 -0.20 -0.04 2.98 2.81 1hceA1 TYR 62 HD2 0.02 0.03 -0.24 -0.04 7.15 6.91 1hceA1 TYR 62 HE2 -0.04 0.02 -0.48 -0.04 6.85 6.31 1hceA1 LEU 63 H 0.38 0.21 0.10 -0.55 8.37 8.52 1hceA1 LEU 63 HA -0.12 0.16 0.70 -0.75 4.35 4.33 1hceA1 LEU 63 HB2 0.06 0.01 -0.14 -0.04 1.64 1.53 1hceA1 LEU 63 HB3 0.05 0.02 -0.19 -0.04 1.64 1.48 1hceA1 LEU 63 HG 0.17 -0.14 0.04 -0.04 1.64 1.66 1hceA1 LEU 63 HD13 0.11 0.01 -0.06 -0.04 0.93 0.95 1hceA1 LEU 63 HD23 0.13 0.01 -0.20 -0.04 0.89 0.79 1hceA1 SER 64 H -0.04 0.62 0.11 -0.55 8.46 8.60 1hceA1 SER 64 HA 0.24 0.15 0.81 -0.75 4.49 4.94 1hceA1 SER 64 HB2 0.06 -0.05 -0.02 -0.04 3.95 3.89 1hceA1 SER 64 HB3 -0.01 0.14 0.04 -0.04 3.93 4.06 1hceA1 HIS 65 H 0.15 0.05 0.11 -0.55 8.41 8.17 1hceA1 HIS 65 HA 0.03 0.33 0.54 -0.75 4.63 4.77 1hceA1 HIS 65 HB2 -0.21 -0.01 0.12 -0.04 3.26 3.12 1hceA1 HIS 65 HB3 -0.31 -0.14 0.21 -0.04 3.20 2.91 1hceA1 HIS 65 HD2 0.02 -0.07 -0.08 -0.04 6.97 6.80 1hceA1 HIS 65 HE1 0.04 -0.02 0.03 -0.04 7.75 7.76 1hceA1 HIS 66 H 0.07 0.08 0.10 -0.55 8.41 8.11 1hceA1 HIS 66 HA -0.97 0.09 0.37 -0.75 4.63 3.36 1hceA1 HIS 66 HB2 -0.18 0.01 0.02 -0.04 3.26 3.07 1hceA1 HIS 66 HB3 -0.17 0.01 0.05 -0.04 3.20 3.05 1hceA1 HIS 66 HD2 -0.06 -0.00 -0.13 -0.04 6.97 6.73 1hceA1 HIS 66 HE1 0.13 0.02 0.04 -0.04 7.75 7.89 1hceA1 LEU 67 H -0.36 0.24 0.17 -0.55 8.37 7.87 1hceA1 LEU 67 HA -0.52 0.01 0.35 -0.75 4.35 3.44 1hceA1 LEU 67 HB2 -0.31 -0.02 0.17 -0.04 1.64 1.45 1hceA1 LEU 67 HB3 -0.31 0.16 -0.84 -0.04 1.64 0.60 1hceA1 LEU 67 HG -0.18 -0.00 -0.97 -0.04 1.64 0.45 1hceA1 LEU 67 HD13 -0.14 0.04 -0.04 -0.04 0.93 0.75 1hceA1 LEU 67 HD23 -0.17 0.02 -0.25 -0.04 0.89 0.45 1hceA1 HIS 68 H -0.47 0.20 0.16 -0.55 8.41 7.76 1hceA1 HIS 68 HA -0.04 0.18 0.90 -0.75 4.63 4.92 1hceA1 HIS 68 HB2 -0.02 0.01 0.02 -0.04 3.26 3.23 1hceA1 HIS 68 HB3 -0.00 0.01 0.06 -0.04 3.20 3.23 1hceA1 HIS 68 HD2 -0.01 0.02 -0.01 -0.04 6.97 6.93 1hceA1 HIS 68 HE1 0.04 0.02 -0.11 -0.04 7.75 7.66 1hceA1 GLY 69 H 0.05 0.26 0.18 -0.55 8.43 8.37 1hceA1 GLY 69 HA2 -0.01 0.01 0.30 -0.51 4.01 3.80 1hceA1 GLY 69 HA3 -0.03 0.19 0.92 -0.51 4.01 4.58 1hceA1 ASP 70 H -0.06 0.16 0.18 -0.55 8.40 8.13 1hceA1 ASP 70 HA -0.17 0.35 0.66 -0.75 4.63 4.73 1hceA1 ASP 70 HB2 -0.11 -0.02 -0.10 -0.04 2.71 2.43 1hceA1 ASP 70 HB3 -0.13 -0.04 -0.02 -0.04 2.70 2.47 1hceA1 HIS 71 H -0.43 0.18 0.15 -0.55 8.41 7.76 1hceA1 HIS 71 HA -0.36 -0.13 0.45 -0.75 4.63 3.84 1hceA1 HIS 71 HB2 -0.13 0.04 -0.30 -0.04 3.26 2.83 1hceA1 HIS 71 HB3 -0.20 0.07 0.28 -0.04 3.20 3.30 1hceA1 HIS 71 HD2 -0.12 -0.01 0.03 -0.04 6.97 6.83 1hceA1 HIS 71 HE1 -0.10 0.07 -0.01 -0.04 7.75 7.66 1hceA1 SER 72 H -0.26 0.38 -0.89 -0.55 8.46 7.14 1hceA1 SER 72 HA -0.19 0.33 0.81 -0.75 4.49 4.69 1hceA1 SER 72 HB2 -0.14 -0.03 0.00 -0.04 3.95 3.74 1hceA1 SER 72 HB3 -0.10 0.05 -0.11 -0.04 3.93 3.72 1hceA1 LEU 73 H -0.18 -0.00 -0.20 -0.55 8.37 7.44 1hceA1 LEU 73 HA 0.13 0.08 0.70 -0.75 4.35 4.51 1hceA1 LEU 73 HB2 0.02 0.02 -0.01 -0.04 1.64 1.63 1hceA1 LEU 73 HB3 -0.05 -0.01 -0.06 -0.04 1.64 1.48 1hceA1 LEU 73 HG -0.07 -0.04 -0.04 -0.04 1.64 1.45 1hceA1 LEU 73 HD13 0.06 0.01 0.05 -0.04 0.93 1.00 1hceA1 LEU 73 HD23 0.09 -0.00 -0.34 -0.04 0.89 0.60 1hceA1 PHE 74 H 0.19 0.28 0.34 -0.55 8.34 8.60 1hceA1 PHE 74 HA 0.02 0.07 0.87 -0.75 4.62 4.82 1hceA1 PHE 74 HB2 -0.01 -0.03 -0.07 -0.04 3.15 3.00 1hceA1 PHE 74 HB3 0.01 -0.05 -0.04 -0.04 3.06 2.94 1hceA1 PHE 74 HD2 -0.03 -0.04 -0.39 -0.04 7.28 6.78 1hceA1 PHE 74 HE2 -0.04 0.12 -0.18 -0.04 7.38 7.24 1hceA1 PHE 74 HZ -0.07 -0.07 -0.29 -0.04 7.32 6.85 1hceA1 HIS 75 H 0.30 0.65 0.28 -0.55 8.41 9.10 1hceA1 HIS 75 HA 0.05 -0.01 0.99 -0.75 4.63 4.91 1hceA1 HIS 75 HB2 -0.01 -0.05 0.04 -0.04 3.26 3.20 1hceA1 HIS 75 HB3 -0.01 0.05 0.26 -0.04 3.20 3.45 1hceA1 HIS 75 HD2 -0.01 -0.02 -0.05 -0.04 6.97 6.84 1hceA1 HIS 75 HE1 -0.00 0.03 0.08 -0.04 7.75 7.81 1hceA1 LEU 76 H -0.06 0.20 0.19 -0.55 8.37 8.16 1hceA1 LEU 76 HA -0.04 0.29 1.18 -0.75 4.35 5.02 1hceA1 LEU 76 HB2 0.05 -0.07 -0.06 -0.04 1.64 1.52 1hceA1 LEU 76 HB3 0.06 -0.04 -0.10 -0.04 1.64 1.52 1hceA1 LEU 76 HG 0.05 0.04 -0.07 -0.04 1.64 1.61 1hceA1 LEU 76 HD13 0.16 -0.00 -0.18 -0.04 0.93 0.86 1hceA1 LEU 76 HD23 0.06 0.05 -0.19 -0.04 0.89 0.76 1hceA1 GLU 77 H -0.03 0.83 0.42 -0.55 8.60 9.26 1hceA1 GLU 77 HA -0.31 0.08 0.73 -0.75 4.29 4.03 1hceA1 GLU 77 HB2 -0.23 0.03 -0.01 -0.04 2.09 1.84 1hceA1 GLU 77 HB3 -0.12 -0.01 -0.11 -0.04 1.99 1.71 1hceA1 GLU 77 HG2 -0.04 0.36 -0.29 -0.04 2.34 2.33 1hceA1 GLU 77 HG3 -0.09 -0.09 0.02 -0.04 2.34 2.15 1hceA1 HIS 78 H -0.38 0.08 0.13 -0.55 8.41 7.69 1hceA1 HIS 78 HA 0.02 0.20 0.58 -0.75 4.63 4.68 1hceA1 HIS 78 HB2 0.01 -0.05 0.03 -0.04 3.26 3.22 1hceA1 HIS 78 HB3 0.02 0.02 0.07 -0.04 3.20 3.27 1hceA1 HIS 78 HD2 0.02 -0.01 0.01 -0.04 6.97 6.94 1hceA1 HIS 78 HE1 0.05 0.03 -0.12 -0.04 7.75 7.66 1hceA1 HIS 79 H 0.20 0.46 -0.12 -0.55 8.41 8.39 1hceA1 HIS 79 HA 0.06 0.14 0.51 -0.75 4.63 4.58 1hceA1 HIS 79 HB2 0.06 0.13 -0.67 -0.04 3.26 2.73 1hceA1 HIS 79 HB3 0.04 -0.19 -0.00 -0.04 3.20 3.01 1hceA1 HIS 79 HD2 0.00 0.04 -0.14 -0.04 6.97 6.83 1hceA1 HIS 79 HE1 -0.03 -0.03 -0.04 -0.04 7.75 7.61 1hceA1 GLY 80 H 0.11 0.19 -0.03 -0.55 8.43 8.16 1hceA1 GLY 80 HA2 0.07 0.04 0.40 -0.51 4.01 4.02 1hceA1 GLY 80 HA3 0.11 0.07 0.54 -0.51 4.01 4.21 1hceA1 GLY 81 H 0.05 0.42 0.44 -0.55 8.43 8.80 1hceA1 GLY 81 HA2 -0.01 0.18 0.84 -0.51 4.01 4.50 1hceA1 GLY 81 HA3 -0.01 -0.03 0.30 -0.51 4.01 3.76 1hceA1 LYS 82 H 0.06 0.48 0.16 -0.55 8.42 8.57 1hceA1 LYS 82 HA -0.01 0.18 0.94 -0.75 4.32 4.68 1hceA1 LYS 82 HB2 0.00 0.06 0.18 -0.04 1.87 2.07 1hceA1 LYS 82 HB3 0.03 0.08 0.04 -0.04 1.79 1.90 1hceA1 LYS 82 HG2 -0.01 -0.11 -0.36 -0.04 1.46 0.94 1hceA1 LYS 82 HG3 -0.05 0.06 0.12 -0.04 1.46 1.55 1hceA1 LYS 82 HD2 0.02 0.03 0.01 -0.04 1.69 1.71 1hceA1 LYS 82 HD3 0.04 0.03 -0.09 -0.04 1.68 1.63 1hceA1 LYS 82 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.86 1hceA1 LYS 82 HE3 -0.02 -0.03 -0.08 -0.04 2.99 2.82 1hceA1 VAL 83 H 0.06 0.40 0.35 -0.55 8.24 8.49 1hceA1 VAL 83 HA 0.12 0.15 0.80 -0.75 4.13 4.45 1hceA1 VAL 83 HB -0.15 0.31 -0.19 -0.04 2.12 2.05 1hceA1 VAL 83 HG13 -0.27 -0.06 -0.43 -0.04 0.97 0.17 1hceA1 VAL 83 HG23 -0.10 0.00 -0.24 -0.04 0.95 0.57 1hceA1 SER 84 H 0.07 0.52 0.28 -0.55 8.46 8.78 1hceA1 SER 84 HA 0.08 0.10 0.86 -0.75 4.49 4.78 1hceA1 SER 84 HB2 0.30 -0.04 0.04 -0.04 3.95 4.21 1hceA1 SER 84 HB3 0.42 0.09 0.11 -0.04 3.93 4.51 1hceA1 ILE 85 H 0.03 0.25 0.24 -0.55 8.25 8.21 1hceA1 ILE 85 HA 0.02 0.12 1.05 -0.75 4.18 4.61 1hceA1 ILE 85 HB -0.15 -0.04 0.14 -0.04 1.89 1.79 1hceA1 ILE 85 HG12 0.14 0.02 -0.14 -0.04 1.49 1.47 1hceA1 ILE 85 HG13 0.02 -0.12 -0.38 -0.04 1.21 0.69 1hceA1 ILE 85 HG23 -0.24 0.01 -0.17 -0.04 0.93 0.50 1hceA1 ILE 85 HD13 0.12 0.01 -0.12 -0.04 0.88 0.84 1hceA1 LYS 86 H 0.03 0.65 0.38 -0.55 8.42 8.94 1hceA1 LYS 86 HA -0.13 0.20 1.13 -0.75 4.32 4.76 1hceA1 LYS 86 HB2 -1.14 -0.03 -0.19 -0.04 1.87 0.48 1hceA1 LYS 86 HB3 -0.19 0.07 0.12 -0.04 1.79 1.75 1hceA1 LYS 86 HG2 -0.29 0.30 -0.08 -0.04 1.46 1.35 1hceA1 LYS 86 HG3 -0.47 -0.08 -0.15 -0.04 1.46 0.72 1hceA1 LYS 86 HD2 0.00 -0.11 -0.38 -0.04 1.69 1.16 1hceA1 LYS 86 HD3 -0.08 0.32 -0.15 -0.04 1.68 1.73 1hceA1 LYS 86 HE2 0.04 0.00 -0.07 -0.04 2.99 2.92 1hceA1 LYS 86 HE3 -0.00 -0.09 -0.06 -0.04 2.99 2.80 1hceA1 GLY 87 H 0.03 0.61 0.21 -0.55 8.43 8.73 1hceA1 GLY 87 HA2 -0.01 0.13 0.98 -0.51 4.01 4.59 1hceA1 GLY 87 HA3 0.02 -0.01 0.40 -0.51 4.01 3.91 1hceA1 HIS 88 H -0.05 0.07 0.17 -0.55 8.41 8.06 1hceA1 HIS 88 HA -0.20 0.03 0.39 -0.75 4.63 4.10 1hceA1 HIS 88 HB2 -0.84 0.01 0.13 -0.04 3.26 2.52 1hceA1 HIS 88 HB3 -0.52 0.08 -0.08 -0.04 3.20 2.63 1hceA1 HIS 88 HD2 -0.36 0.03 0.01 -0.04 6.97 6.60 1hceA1 HIS 88 HE1 0.15 0.04 0.05 -0.04 7.75 7.94 1hceA1 HIS 89 H -0.31 0.13 0.17 -0.55 8.41 7.85 1hceA1 HIS 89 HA 0.15 0.02 0.33 -0.75 4.63 4.38 1hceA1 HIS 89 HB2 0.62 0.01 -0.52 -0.04 3.26 3.34 1hceA1 HIS 89 HB3 0.61 0.04 0.15 -0.04 3.20 3.95 1hceA1 HIS 89 HD2 0.10 -0.00 0.00 -0.04 6.97 7.03 1hceA1 HIS 89 HE1 0.10 0.01 0.02 -0.04 7.75 7.83 1hceA1 HIS 90 H 0.03 0.05 -0.53 -0.55 8.41 7.42 1hceA1 HIS 90 HA 0.03 0.03 0.24 -0.75 4.63 4.18 1hceA1 HIS 90 HB2 0.07 -0.10 -0.57 -0.04 3.26 2.62 1hceA1 HIS 90 HB3 0.13 0.04 0.24 -0.04 3.20 3.58 1hceA1 HIS 90 HD2 0.01 -0.03 -0.02 -0.04 6.97 6.88 1hceA1 HIS 90 HE1 0.03 -0.00 -0.01 -0.04 7.75 7.72 1hceA1 HIS 91 H 0.29 0.48 -0.26 -0.55 8.41 8.37 1hceA1 HIS 91 HA 0.32 0.27 0.89 -0.75 4.63 5.36 1hceA1 HIS 91 HB2 0.22 0.10 -0.18 -0.04 3.26 3.36 1hceA1 HIS 91 HB3 0.23 -0.14 -0.35 -0.04 3.20 2.89 1hceA1 HIS 91 HD2 0.32 -0.02 -0.17 -0.04 6.97 7.05 1hceA1 HIS 91 HE1 0.12 -0.01 -0.08 -0.04 7.75 7.74 1hceA1 TYR 92 H 0.54 0.69 0.36 -0.55 8.29 9.33 1hceA1 TYR 92 HA 0.15 0.18 1.12 -0.75 4.56 5.26 1hceA1 TYR 92 HB2 0.17 0.07 0.19 -0.04 3.06 3.45 1hceA1 TYR 92 HB3 0.11 0.04 0.29 -0.04 2.98 3.39 1hceA1 TYR 92 HD2 0.15 0.01 -0.05 -0.04 7.15 7.22 1hceA1 TYR 92 HE2 0.06 0.01 -0.10 -0.04 6.85 6.78 1hceA1 ILE 93 H 0.11 0.40 0.36 -0.55 8.25 8.57 1hceA1 ILE 93 HA 0.14 0.11 0.74 -0.75 4.18 4.43 1hceA1 ILE 93 HB -0.26 -0.06 0.02 -0.04 1.89 1.55 1hceA1 ILE 93 HG12 -0.09 0.01 -0.15 -0.04 1.49 1.23 1hceA1 ILE 93 HG13 -0.24 -0.07 -0.05 -0.04 1.21 0.81 1hceA1 ILE 93 HG23 0.09 0.03 0.02 -0.04 0.93 1.04 1hceA1 ILE 93 HD13 -0.25 0.01 -0.11 -0.04 0.88 0.49 1hceA1 SER 94 H 0.20 0.74 0.49 -0.55 8.46 9.34 1hceA1 SER 94 HA 0.36 0.26 1.00 -0.75 4.49 5.35 1hceA1 SER 94 HB2 0.18 -0.13 -0.44 -0.04 3.95 3.53 1hceA1 SER 94 HB3 0.16 -0.10 -0.44 -0.04 3.93 3.50 1hceA1 ALA 95 H 0.23 0.42 0.09 -0.55 8.40 8.60 1hceA1 ALA 95 HA 0.12 0.22 0.66 -0.75 4.34 4.58 1hceA1 ALA 95 HB3 -0.06 -0.00 -0.04 -0.04 1.41 1.27 1hceA1 ASP 96 H 0.03 1.03 0.10 -0.55 8.40 9.01 1hceA1 ASP 96 HA 0.00 0.20 1.11 -0.75 4.63 5.19 1hceA1 ASP 96 HB2 0.03 0.06 -0.08 -0.04 2.71 2.68 1hceA1 ASP 96 HB3 0.01 0.08 -0.01 -0.04 2.70 2.74 1hceA1 HIS 97 H 0.09 0.23 0.10 -0.55 8.41 8.28 1hceA1 HIS 97 HA -0.07 0.09 0.32 -0.75 4.63 4.21 1hceA1 HIS 97 HB2 0.03 -0.02 0.16 -0.04 3.26 3.40 1hceA1 HIS 97 HB3 0.08 0.02 -0.03 -0.04 3.20 3.22 1hceA1 HIS 97 HD2 -0.09 0.02 0.03 -0.04 6.97 6.89 1hceA1 HIS 97 HE1 0.18 0.01 -0.01 -0.04 7.75 7.89 1hceA1 HIS 98 H 0.23 -0.03 -0.36 -0.55 8.41 7.72 1hceA1 HIS 98 HA -0.03 0.09 0.47 -0.75 4.63 4.40 1hceA1 HIS 98 HB2 0.03 -0.06 0.05 -0.04 3.26 3.24 1hceA1 HIS 98 HB3 -0.02 0.01 -0.06 -0.04 3.20 3.09 1hceA1 HIS 98 HD2 -0.02 0.00 0.03 -0.04 6.97 6.94 1hceA1 HIS 98 HE1 -0.01 -0.00 -0.01 -0.04 7.75 7.68 1hceA1 GLY 99 H -0.03 0.17 -0.09 -0.55 8.43 7.93 1hceA1 GLY 99 HA2 -0.41 0.24 0.94 -0.51 4.01 4.27 1hceA1 GLY 99 HA3 -0.28 -0.06 0.28 -0.51 4.01 3.43 1hceA1 HIS 100 H -0.09 0.28 -0.26 -0.55 8.41 7.79 1hceA1 HIS 100 HA -0.02 -0.01 0.18 -0.75 4.63 4.02 1hceA1 HIS 100 HB2 -0.00 -0.07 0.15 -0.04 3.26 3.30 1hceA1 HIS 100 HB3 -0.04 0.01 -0.05 -0.04 3.20 3.09 1hceA1 HIS 100 HD2 -0.05 -0.03 -0.17 -0.04 6.97 6.68 1hceA1 HIS 100 HE1 0.03 0.00 0.06 -0.04 7.75 7.80 1hceA1 VAL 101 H 0.36 0.12 0.19 -0.55 8.24 8.36 1hceA1 VAL 101 HA 0.17 0.20 0.95 -0.75 4.13 4.70 1hceA1 VAL 101 HB 0.17 -0.01 0.14 -0.04 2.12 2.38 1hceA1 VAL 101 HG13 0.20 0.02 0.05 -0.04 0.97 1.20 1hceA1 VAL 101 HG23 0.13 -0.03 -0.07 -0.04 0.95 0.95 1hceA1 SER 102 H 0.17 0.50 0.16 -0.55 8.46 8.74 1hceA1 SER 102 HA 0.17 0.09 0.40 -0.75 4.49 4.40 1hceA1 SER 102 HB2 0.08 -0.05 -0.14 -0.04 3.95 3.81 1hceA1 SER 102 HB3 0.11 -0.14 0.15 -0.04 3.93 4.02 1hceA1 THR 103 H 0.15 0.21 0.15 -0.55 8.28 8.25 1hceA1 THR 103 HA 0.21 0.10 0.82 -0.75 4.39 4.76 1hceA1 THR 103 HB 0.39 0.28 0.05 -0.04 4.32 4.99 1hceA1 THR 103 HG23 0.24 0.02 -0.38 -0.04 1.22 1.06 1hceA1 LYS 104 H 0.26 0.55 0.09 -0.55 8.42 8.77 1hceA1 LYS 104 HA 0.12 0.15 0.96 -0.75 4.32 4.79 1hceA1 LYS 104 HB2 0.17 0.10 -0.11 -0.04 1.87 1.99 1hceA1 LYS 104 HB3 0.12 -0.16 -0.01 -0.04 1.79 1.70 1hceA1 LYS 104 HG2 0.07 0.12 -0.16 -0.04 1.46 1.45 1hceA1 LYS 104 HG3 0.12 -0.06 -0.67 -0.04 1.46 0.81 1hceA1 LYS 104 HD2 0.05 0.02 -0.19 -0.04 1.69 1.53 1hceA1 LYS 104 HD3 0.08 -0.03 -0.22 -0.04 1.68 1.47 1hceA1 LYS 104 HE2 -0.02 -0.07 -0.08 -0.04 2.99 2.78 1hceA1 LYS 104 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 1hceA1 GLU 105 H 0.14 0.08 0.17 -0.55 8.60 8.45 1hceA1 GLU 105 HA 0.26 0.23 0.52 -0.75 4.29 4.55 1hceA1 GLU 105 HB2 0.12 0.05 0.08 -0.04 2.09 2.30 1hceA1 GLU 105 HB3 0.16 -0.11 0.18 -0.04 1.99 2.18 1hceA1 GLU 105 HG2 0.12 -0.04 -0.01 -0.04 2.34 2.37 1hceA1 GLU 105 HG3 0.18 -0.03 -0.30 -0.04 2.34 2.16 1hceA1 HIS 106 H 0.29 -0.11 -0.06 -0.55 8.41 7.98 1hceA1 HIS 106 HA 0.01 0.10 0.37 -0.75 4.63 4.36 1hceA1 HIS 106 HB2 0.03 -0.06 0.00 -0.04 3.26 3.20 1hceA1 HIS 106 HB3 0.00 -0.06 -0.07 -0.04 3.20 3.03 1hceA1 HIS 106 HD2 -0.00 -0.02 -0.02 -0.04 6.97 6.88 1hceA1 HIS 106 HE1 0.01 0.02 -0.02 -0.04 7.75 7.72 1hceA1 HIS 107 H 0.03 0.13 0.01 -0.55 8.41 8.03 1hceA1 HIS 107 HA -0.16 0.03 0.49 -0.75 4.63 4.24 1hceA1 HIS 107 HB2 -1.00 0.12 0.02 -0.04 3.26 2.36 1hceA1 HIS 107 HB3 -0.47 0.04 -0.32 -0.04 3.20 2.41 1hceA1 HIS 107 HD2 -0.29 0.04 -0.08 -0.04 6.97 6.60 1hceA1 HIS 107 HE1 -0.03 -0.04 0.00 -0.04 7.75 7.64 1hceA1 ASP 108 H -0.13 0.01 -0.18 -0.55 8.40 7.56 1hceA1 ASP 108 HA -0.40 0.21 0.58 -0.75 4.63 4.26 1hceA1 ASP 108 HB2 -0.35 0.06 0.09 -0.04 2.71 2.47 1hceA1 ASP 108 HB3 -0.15 0.12 -0.10 -0.04 2.70 2.53 1hceA1 HIS 109 H -0.10 -0.04 0.17 -0.55 8.41 7.90 1hceA1 HIS 109 HA -0.07 0.31 0.93 -0.75 4.63 5.04 1hceA1 HIS 109 HB2 -0.18 -0.07 0.07 -0.04 3.26 3.04 1hceA1 HIS 109 HB3 -0.10 0.08 0.05 -0.04 3.20 3.19 1hceA1 HIS 109 HD2 -0.03 0.07 -0.03 -0.04 6.97 6.93 1hceA1 HIS 109 HE1 -0.01 0.02 -0.01 -0.04 7.75 7.70 1hceA1 ASP 110 H 0.04 0.01 0.19 -0.55 8.40 8.10 1hceA1 ASP 110 HA -0.08 0.13 0.40 -0.75 4.63 4.32 1hceA1 ASP 110 HB2 0.03 -0.10 0.07 -0.04 2.71 2.67 1hceA1 ASP 110 HB3 0.03 0.06 -0.01 -0.04 2.70 2.75 1hceA1 THR 111 H 0.08 -0.20 -0.79 -0.55 8.28 6.82 1hceA1 THR 111 HA 0.35 0.26 0.92 -0.75 4.39 5.17 1hceA1 THR 111 HB 0.22 0.19 0.08 -0.04 4.32 4.76 1hceA1 THR 111 HG23 0.13 -0.04 -0.34 -0.04 1.22 0.93 1hceA1 THR 112 H 0.28 0.84 -0.10 -0.55 8.28 8.75 1hceA1 THR 112 HA 0.19 0.20 1.01 -0.75 4.39 5.03 1hceA1 THR 112 HB 0.02 -0.20 -0.10 -0.04 4.32 4.00 1hceA1 THR 112 HG23 -0.00 -0.03 0.09 -0.04 1.22 1.23 1hceA1 PHE 113 H 0.27 0.28 0.17 -0.55 8.34 8.51 1hceA1 PHE 113 HA 0.04 0.12 0.95 -0.75 4.62 4.98 1hceA1 PHE 113 HB2 -0.11 -0.09 -0.10 -0.04 3.15 2.81 1hceA1 PHE 113 HB3 -0.01 0.11 0.02 -0.04 3.06 3.13 1hceA1 PHE 113 HD2 0.18 -0.17 -0.70 -0.04 7.28 6.55 1hceA1 PHE 113 HE2 0.14 0.02 -0.17 -0.04 7.38 7.33 1hceA1 PHE 113 HZ 0.12 -0.04 -0.52 -0.04 7.32 6.84 1hceA1 GLU 114 H 0.04 0.40 0.35 -0.55 8.60 8.84 1hceA1 GLU 114 HA -0.07 0.17 0.72 -0.75 4.29 4.36 1hceA1 GLU 114 HB2 -0.11 -0.10 0.06 -0.04 2.09 1.90 1hceA1 GLU 114 HB3 -0.12 0.08 -0.20 -0.04 1.99 1.70 1hceA1 GLU 114 HG2 -0.07 -0.04 -0.00 -0.04 2.34 2.18 1hceA1 GLU 114 HG3 -0.12 -0.01 -0.02 -0.04 2.34 2.14 1hceA1 GLU 115 H -0.12 0.24 0.15 -0.55 8.60 8.32 1hceA1 GLU 115 HA -0.22 0.19 0.87 -0.75 4.29 4.37 1hceA1 GLU 115 HB2 -0.11 0.04 -0.07 -0.04 2.09 1.90 1hceA1 GLU 115 HB3 -0.12 0.01 0.05 -0.04 1.99 1.89 1hceA1 GLU 115 HG2 -0.01 -0.06 -0.13 -0.04 2.34 2.10 1hceA1 GLU 115 HG3 0.12 0.04 -0.24 -0.04 2.34 2.22 1hceA1 ILE 116 H 0.25 0.64 0.35 -0.55 8.25 8.94 1hceA1 ILE 116 HA -0.01 0.10 0.95 -0.75 4.18 4.47 1hceA1 ILE 116 HB 0.17 -0.11 0.08 -0.04 1.89 1.99 1hceA1 ILE 116 HG12 -0.16 -0.17 -0.34 -0.04 1.49 0.77 1hceA1 ILE 116 HG13 -0.13 0.01 -0.29 -0.04 1.21 0.76 1hceA1 ILE 116 HG23 0.01 -0.03 0.02 -0.04 0.93 0.89 1hceA1 ILE 116 HD13 -1.26 0.00 -0.15 -0.04 0.88 -0.57 1hceA1 ILE 117 H 0.03 0.13 0.10 -0.55 8.25 7.97 1hceA1 ILE 117 HA 0.06 0.03 0.67 -0.75 4.18 4.19 1hceA1 ILE 117 HB 0.02 -0.01 0.12 -0.04 1.89 1.97 1hceA1 ILE 117 HG12 0.04 -0.01 -0.20 -0.04 1.49 1.28 1hceA1 ILE 117 HG13 0.01 -0.00 0.05 -0.04 1.21 1.23 1hceA1 ILE 117 HG23 0.03 0.03 0.08 -0.04 0.93 1.04 1hceA1 ILE 117 HD13 0.01 0.03 -0.00 -0.04 0.88 0.87 1hceA1 ILE 118 H 0.00 0.19 0.04 -0.55 8.25 7.94 1hceA1 ILE 118 HA 0.00 0.27 0.72 -0.75 4.18 4.41 1hceA1 ILE 118 HB -0.04 0.03 0.08 -0.04 1.89 1.92 1hceA1 ILE 118 HG12 -0.02 0.00 0.08 -0.04 1.49 1.50 1hceA1 ILE 118 HG13 -0.05 0.04 0.03 -0.04 1.21 1.18 1hceA1 ILE 118 HG23 -0.08 0.01 -0.09 -0.04 0.93 0.73 1hceA1 ILE 118 HD13 -0.05 -0.03 0.03 -0.04 0.88 0.79