============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 6 1.000 27.969 16.739 -8.460 -99.200 -91.000 PHE 10 1.000 24.406 24.836 -9.502 -99.200 -91.000 HIS 13 0.900 22.812 33.286 -3.066 -99.200 -91.000 PHE 19 1.000 24.170 29.509 -11.543 -99.200 -91.000 PHE 23 1.000 27.417 25.293 -14.371 -99.200 -91.000 PHE 29 1.000 39.115 23.121 -11.943 -99.200 -91.000 PHE 30 1.000 34.602 20.412 -11.515 -99.200 -91.000 PHE 36 1.000 33.126 17.419 -18.875 -99.200 -91.000 HIS 39 0.900 28.124 21.523 -18.556 -99.200 -91.000 TYR 51 0.840 20.141 28.811 -14.228 -99.200 -91.000 TRP 57 1.040 32.531 13.924 -13.750 -99.200 -91.000 TRP6 57 1.020 34.594 15.008 -14.137 -99.200 -91.000 HIS 60 0.900 33.169 7.718 -6.494 -99.200 -91.000 PHE 63 1.000 32.019 13.622 -8.633 -99.200 -91.000 PHE 72 1.000 34.979 22.349 -6.874 -99.200 -91.000 HIS 75 0.900 37.392 27.661 -11.351 -99.200 -91.000 HIS 87 0.900 26.213 18.674 -3.633 -99.200 -91.000 PHE 90 1.000 21.429 10.944 -8.563 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kngA1 ALA 11 HA 0.01 0.01 0.20 -0.75 4.34 3.81 3kngA1 ALA 11 HB3 0.01 -0.02 0.13 -0.04 1.41 1.49 3kngA1 ASP 12 H 0.03 0.07 0.16 -0.55 8.40 8.11 3kngA1 ASP 12 HA 0.04 0.09 0.70 -0.75 4.63 4.70 3kngA1 ASP 12 HB2 0.04 0.00 0.20 -0.04 2.71 2.90 3kngA1 ASP 12 HB3 0.05 -0.02 0.16 -0.04 2.70 2.86 3kngA1 GLU 13 H 0.04 -0.02 -0.05 -0.55 8.60 8.03 3kngA1 GLU 13 HA 0.08 0.19 0.29 -0.75 4.29 4.09 3kngA1 GLU 13 HB2 0.03 -0.01 0.04 -0.04 2.09 2.11 3kngA1 GLU 13 HB3 0.04 -0.02 -0.07 -0.04 1.99 1.90 3kngA1 GLU 13 HG2 0.03 0.05 0.03 -0.04 2.34 2.41 3kngA1 GLU 13 HG3 0.02 -0.06 0.09 -0.04 2.34 2.35 3kngA1 VAL 14 H 0.14 0.37 0.20 -0.55 8.24 8.40 3kngA1 VAL 14 HA 0.07 0.31 0.99 -0.75 4.13 4.75 3kngA1 VAL 14 HB -0.01 -0.02 0.03 -0.04 2.12 2.08 3kngA1 VAL 14 HG13 0.06 0.03 -0.12 -0.04 0.97 0.90 3kngA1 VAL 14 HG23 0.07 -0.04 -0.16 -0.04 0.95 0.78 3kngA1 THR 15 H 0.11 0.69 0.29 -0.55 8.28 8.82 3kngA1 THR 15 HA 0.15 0.33 1.12 -0.75 4.39 5.24 3kngA1 THR 15 HB 0.10 -0.06 -0.01 -0.04 4.32 4.30 3kngA1 THR 15 HG23 0.02 -0.01 -0.25 -0.04 1.22 0.95 3kngA1 PHE 16 H 0.33 0.74 0.37 -0.55 8.34 9.23 3kngA1 PHE 16 HA 0.08 0.23 0.99 -0.75 4.62 5.16 3kngA1 PHE 16 HB2 -0.17 -0.01 0.04 -0.04 3.15 2.97 3kngA1 PHE 16 HB3 0.24 -0.04 0.17 -0.04 3.06 3.39 3kngA1 PHE 16 HD2 0.07 -0.03 -0.15 -0.04 7.28 7.13 3kngA1 PHE 16 HE2 0.13 -0.01 -0.18 -0.04 7.38 7.28 3kngA1 PHE 16 HZ -0.29 0.01 -0.14 -0.04 7.32 6.86 3kngA1 VAL 17 H -0.11 0.66 0.39 -0.55 8.24 8.63 3kngA1 VAL 17 HA -0.09 0.34 1.17 -0.75 4.13 4.80 3kngA1 VAL 17 HB -0.06 -0.02 0.15 -0.04 2.12 2.14 3kngA1 VAL 17 HG13 -0.13 -0.00 -0.14 -0.04 0.97 0.66 3kngA1 VAL 17 HG23 -0.30 0.01 -0.17 -0.04 0.95 0.44 3kngA1 ASN 18 H -0.08 0.61 0.36 -0.55 8.53 8.87 3kngA1 ASN 18 HA -0.22 0.00 0.99 -0.75 4.76 4.78 3kngA1 ASN 18 HB2 -0.14 0.00 -0.09 -0.04 2.88 2.61 3kngA1 ASN 18 HB3 -0.09 0.00 0.07 -0.04 2.79 2.73 3kngA1 ASN 18 HD21 0.02 0.03 -0.17 -0.04 7.03 6.87 3kngA1 ASN 18 HD22 0.31 0.00 -0.14 -0.04 7.74 7.87 3kngA1 ARG 19 H -0.15 0.88 0.37 -0.55 8.46 9.01 3kngA1 ARG 19 HA -0.01 0.23 1.19 -0.75 4.34 4.99 3kngA1 ARG 19 HB2 -0.03 -0.02 0.09 -0.04 1.90 1.90 3kngA1 ARG 19 HB3 -0.05 -0.01 0.27 -0.04 1.80 1.97 3kngA1 ARG 19 HG2 0.02 0.07 -0.27 -0.04 1.67 1.45 3kngA1 ARG 19 HG3 0.01 0.00 0.03 -0.04 1.67 1.68 3kngA1 ARG 19 HD2 -0.00 -0.01 -0.02 -0.04 3.22 3.14 3kngA1 ARG 19 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.13 3kngA1 PHE 20 H 0.23 0.61 0.26 -0.55 8.34 8.89 3kngA1 PHE 20 HA 0.08 0.30 1.02 -0.75 4.62 5.26 3kngA1 PHE 20 HB2 0.01 -0.11 0.05 -0.04 3.15 3.06 3kngA1 PHE 20 HB3 -0.17 0.05 -0.12 -0.04 3.06 2.78 3kngA1 PHE 20 HD2 0.21 0.04 -0.24 -0.04 7.28 7.25 3kngA1 PHE 20 HE2 0.32 -0.00 -0.17 -0.04 7.38 7.49 3kngA1 PHE 20 HZ 0.49 0.01 -0.14 -0.04 7.32 7.64 3kngA1 THR 21 H 0.14 0.71 0.34 -0.55 8.28 8.93 3kngA1 THR 21 HA 0.05 0.26 0.95 -0.75 4.39 4.89 3kngA1 THR 21 HB 0.09 -0.07 0.19 -0.04 4.32 4.49 3kngA1 THR 21 HG23 0.05 -0.00 -0.07 -0.04 1.22 1.16 3kngA1 VAL 22 H -0.04 0.68 0.27 -0.55 8.24 8.60 3kngA1 VAL 22 HA -0.26 0.15 0.76 -0.75 4.13 4.02 3kngA1 VAL 22 HB -0.13 -0.10 0.16 -0.04 2.12 2.02 3kngA1 VAL 22 HG13 -0.20 0.04 -0.19 -0.04 0.97 0.58 3kngA1 VAL 22 HG23 -1.02 0.01 -0.15 -0.04 0.95 -0.25 3kngA1 HIS 23 H -0.41 0.51 0.36 -0.55 8.41 8.33 3kngA1 HIS 23 HA 0.01 0.00 1.00 -0.75 4.63 4.88 3kngA1 HIS 23 HB2 0.02 -0.03 0.10 -0.04 3.26 3.31 3kngA1 HIS 23 HB3 0.02 0.00 -0.04 -0.04 3.20 3.14 3kngA1 HIS 23 HD2 0.03 -0.04 -0.19 -0.04 6.97 6.72 3kngA1 HIS 23 HE1 0.07 0.17 -0.33 -0.04 7.75 7.61 3kngA1 GLY 24 H -0.22 0.35 0.18 -0.55 8.43 8.20 3kngA1 GLY 24 HA2 0.05 0.17 0.72 -0.51 4.01 4.45 3kngA1 GLY 24 HA3 -0.01 0.01 0.39 -0.51 4.01 3.90 3kngA1 ALA 25 H 0.03 0.12 0.14 -0.55 8.40 8.14 3kngA1 ALA 25 HA 0.03 0.22 0.58 -0.75 4.34 4.43 3kngA1 ALA 25 HB3 0.03 0.00 0.14 -0.04 1.41 1.55 3kngA1 PRO 26 HA 0.09 0.08 0.44 -0.51 4.44 4.54 3kngA1 PRO 26 HB2 0.11 -0.02 0.07 -0.04 2.28 2.40 3kngA1 PRO 26 HB3 0.21 0.14 0.13 -0.04 2.02 2.46 3kngA1 PRO 26 HG2 0.06 0.01 0.10 -0.04 2.03 2.17 3kngA1 PRO 26 HG3 0.07 0.13 0.05 -0.04 2.03 2.24 3kngA1 PRO 26 HD2 0.05 0.04 0.24 -0.04 3.68 3.97 3kngA1 PRO 26 HD3 0.04 0.36 0.26 -0.04 3.65 4.26 3kngA1 ALA 27 H 0.06 0.15 -0.15 -0.55 8.40 7.92 3kngA1 ALA 27 HA 0.07 0.11 0.45 -0.75 4.34 4.21 3kngA1 ALA 27 HB3 0.04 0.03 0.05 -0.04 1.41 1.48 3kngA1 GLU 28 H 0.05 0.10 -0.25 -0.55 8.60 7.96 3kngA1 GLU 28 HA 0.01 0.08 0.50 -0.75 4.29 4.13 3kngA1 GLU 28 HB2 0.02 -0.03 0.10 -0.04 2.09 2.14 3kngA1 GLU 28 HB3 0.04 0.08 0.10 -0.04 1.99 2.17 3kngA1 GLU 28 HG2 0.01 0.02 -0.10 -0.04 2.34 2.23 3kngA1 GLU 28 HG3 0.01 0.00 0.05 -0.04 2.34 2.36 3kngA1 PHE 29 H 0.13 0.53 -0.12 -0.55 8.34 8.33 3kngA1 PHE 29 HA -0.10 0.06 0.43 -0.75 4.62 4.25 3kngA1 PHE 29 HB2 -0.16 0.02 -0.01 -0.04 3.15 2.96 3kngA1 PHE 29 HB3 -0.20 0.09 0.12 -0.04 3.06 3.03 3kngA1 PHE 29 HD2 -0.51 0.05 -0.14 -0.04 7.28 6.64 3kngA1 PHE 29 HE2 -1.01 0.02 -0.16 -0.04 7.38 6.19 3kngA1 PHE 29 HZ -1.71 -0.03 -0.15 -0.04 7.32 5.39 3kngA1 GLU 30 H 0.04 0.60 -0.15 -0.55 8.60 8.53 3kngA1 GLU 30 HA -0.29 -0.00 0.37 -0.75 4.29 3.62 3kngA1 GLU 30 HB2 0.04 0.10 0.13 -0.04 2.09 2.31 3kngA1 GLU 30 HB3 0.02 -0.03 -0.00 -0.04 1.99 1.94 3kngA1 GLU 30 HG2 0.01 -0.06 -0.03 -0.04 2.34 2.22 3kngA1 GLU 30 HG3 0.12 0.17 0.04 -0.04 2.34 2.63 3kngA1 SER 31 H -0.03 0.39 -0.27 -0.55 8.46 8.00 3kngA1 SER 31 HA -0.01 0.04 0.50 -0.75 4.49 4.27 3kngA1 SER 31 HB2 0.00 0.04 0.12 -0.04 3.95 4.08 3kngA1 SER 31 HB3 -0.01 0.07 0.17 -0.04 3.93 4.12 3kngA1 VAL 32 H -0.08 0.64 -0.04 -0.55 8.24 8.21 3kngA1 VAL 32 HA -0.04 0.03 0.48 -0.75 4.13 3.84 3kngA1 VAL 32 HB -0.11 0.08 0.11 -0.04 2.12 2.16 3kngA1 VAL 32 HG13 -0.05 0.00 -0.24 -0.04 0.97 0.64 3kngA1 VAL 32 HG23 -0.03 0.03 0.01 -0.04 0.95 0.91 3kngA1 PHE 33 H -0.26 0.72 -0.12 -0.55 8.34 8.13 3kngA1 PHE 33 HA -0.27 0.01 0.41 -0.75 4.62 4.01 3kngA1 PHE 33 HB2 -1.17 0.07 0.04 -0.04 3.15 2.06 3kngA1 PHE 33 HB3 -0.50 0.07 0.07 -0.04 3.06 2.67 3kngA1 PHE 33 HD2 -0.33 0.06 -0.20 -0.04 7.28 6.76 3kngA1 PHE 33 HE2 0.15 -0.01 -0.12 -0.04 7.38 7.36 3kngA1 PHE 33 HZ 0.11 -0.03 -0.12 -0.04 7.32 7.24 3kngA1 ALA 34 H 0.01 0.54 -0.26 -0.55 8.40 8.14 3kngA1 ALA 34 HA 0.07 -0.03 0.37 -0.75 4.34 3.99 3kngA1 ALA 34 HB3 0.04 0.06 0.11 -0.04 1.41 1.58 3kngA1 ARG 35 H -0.04 0.39 -0.29 -0.55 8.46 7.98 3kngA1 ARG 35 HA -0.00 0.04 0.50 -0.75 4.34 4.12 3kngA1 ARG 35 HB2 0.04 0.15 0.14 -0.04 1.90 2.18 3kngA1 ARG 35 HB3 0.13 -0.04 0.02 -0.04 1.80 1.86 3kngA1 ARG 35 HG2 0.01 -0.05 0.02 -0.04 1.67 1.61 3kngA1 ARG 35 HG3 -0.00 0.20 0.08 -0.04 1.67 1.91 3kngA1 ARG 35 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.14 3kngA1 ARG 35 HD3 0.00 -0.00 -0.00 -0.04 3.22 3.18 3kngA1 THR 36 H -0.12 0.47 -0.12 -0.55 8.28 7.96 3kngA1 THR 36 HA -0.41 0.03 0.47 -0.75 4.39 3.72 3kngA1 THR 36 HB -0.34 0.07 0.09 -0.04 4.32 4.09 3kngA1 THR 36 HG23 0.20 -0.02 -0.09 -0.04 1.22 1.26 3kngA1 ALA 37 H -0.39 0.72 -0.09 -0.55 8.40 8.09 3kngA1 ALA 37 HA -0.22 -0.01 0.41 -0.75 4.34 3.77 3kngA1 ALA 37 HB3 -0.41 0.02 0.03 -0.04 1.41 1.01 3kngA1 ALA 38 H -0.11 0.52 -0.21 -0.55 8.40 8.06 3kngA1 ALA 38 HA -0.13 0.01 0.44 -0.75 4.34 3.91 3kngA1 ALA 38 HB3 -0.04 0.04 0.10 -0.04 1.41 1.47 3kngA1 PHE 39 H -0.09 0.45 -0.26 -0.55 8.34 7.90 3kngA1 PHE 39 HA -0.23 0.01 0.43 -0.75 4.62 4.08 3kngA1 PHE 39 HB2 -0.64 -0.00 0.09 -0.04 3.15 2.56 3kngA1 PHE 39 HB3 -0.67 0.18 0.18 -0.04 3.06 2.70 3kngA1 PHE 39 HD2 -0.78 0.02 -0.12 -0.04 7.28 6.37 3kngA1 PHE 39 HE2 -0.46 0.01 -0.09 -0.04 7.38 6.80 3kngA1 PHE 39 HZ -0.14 -0.09 -0.08 -0.04 7.32 6.96 3kngA1 PHE 40 H -0.00 0.44 -0.18 -0.55 8.34 8.05 3kngA1 PHE 40 HA -0.17 0.05 0.48 -0.75 4.62 4.22 3kngA1 PHE 40 HB2 -0.11 0.07 0.10 -0.04 3.15 3.18 3kngA1 PHE 40 HB3 0.21 -0.06 -0.05 -0.04 3.06 3.12 3kngA1 PHE 40 HD2 0.12 0.06 -0.06 -0.04 7.28 7.36 3kngA1 PHE 40 HE2 -0.24 -0.04 -0.22 -0.04 7.38 6.84 3kngA1 PHE 40 HZ -1.70 0.01 -0.09 -0.04 7.32 5.50 3kngA1 ALA 41 H -0.39 0.52 -0.20 -0.55 8.40 7.79 3kngA1 ALA 41 HA -1.74 -0.02 0.34 -0.75 4.34 2.17 3kngA1 ALA 41 HB3 -0.45 0.00 0.06 -0.04 1.41 0.99 3kngA1 ARG 42 H -0.29 0.31 -0.50 -0.55 8.46 7.43 3kngA1 ARG 42 HA -0.11 0.06 0.58 -0.75 4.34 4.12 3kngA1 ARG 42 HB2 -0.27 0.12 0.02 -0.04 1.90 1.72 3kngA1 ARG 42 HB3 -0.13 -0.10 0.09 -0.04 1.80 1.62 3kngA1 ARG 42 HG2 -0.11 -0.07 -0.02 -0.04 1.67 1.44 3kngA1 ARG 42 HG3 -0.17 0.38 0.08 -0.04 1.67 1.92 3kngA1 ARG 42 HD2 -0.08 -0.05 0.01 -0.04 3.22 3.05 3kngA1 ARG 42 HD3 -0.06 -0.06 -0.03 -0.04 3.22 3.03 3kngA1 GLN 43 H -0.12 0.40 -0.36 -0.55 8.47 7.85 3kngA1 GLN 43 HA -0.05 0.06 0.49 -0.75 4.36 4.10 3kngA1 GLN 43 HB2 0.46 0.06 0.09 -0.04 2.15 2.72 3kngA1 GLN 43 HB3 0.13 -0.03 0.07 -0.04 2.02 2.15 3kngA1 GLN 43 HG2 -0.37 0.15 0.18 -0.04 2.40 2.32 3kngA1 GLN 43 HG3 -0.16 -0.10 0.07 -0.04 2.39 2.15 3kngA1 GLN 43 HE21 -0.64 -0.10 -0.03 -0.04 6.97 6.16 3kngA1 GLN 43 HE22 -1.27 0.38 0.02 -0.04 7.69 6.77 3kngA1 PRO 44 HA 0.09 0.06 0.52 -0.51 4.44 4.60 3kngA1 PRO 44 HB2 0.08 -0.05 0.05 -0.04 2.28 2.32 3kngA1 PRO 44 HB3 0.06 0.01 0.11 -0.04 2.02 2.15 3kngA1 PRO 44 HG2 0.02 -0.00 0.09 -0.04 2.03 2.10 3kngA1 PRO 44 HG3 0.02 0.08 0.12 -0.04 2.03 2.21 3kngA1 PRO 44 HD2 0.03 0.04 0.20 -0.04 3.68 3.92 3kngA1 PRO 44 HD3 -0.01 0.22 0.26 -0.04 3.65 4.07 3kngA1 GLY 45 H 0.12 0.20 0.19 -0.55 8.43 8.39 3kngA1 GLY 45 HA2 0.14 -0.01 0.35 -0.51 4.01 3.98 3kngA1 GLY 45 HA3 0.31 -0.01 0.52 -0.51 4.01 4.33 3kngA1 PHE 46 H 0.20 0.47 -0.29 -0.55 8.34 8.17 3kngA1 PHE 46 HA -1.25 -0.02 0.62 -0.75 4.62 3.21 3kngA1 PHE 46 HB2 -0.63 0.12 0.04 -0.04 3.15 2.64 3kngA1 PHE 46 HB3 -0.23 0.16 0.09 -0.04 3.06 3.04 3kngA1 PHE 46 HD2 -0.75 0.03 -0.18 -0.04 7.28 6.34 3kngA1 PHE 46 HE2 -0.11 -0.03 -0.18 -0.04 7.38 7.02 3kngA1 PHE 46 HZ 0.12 -0.11 -0.21 -0.04 7.32 7.08 3kngA1 VAL 47 H -1.15 0.54 0.39 -0.55 8.24 7.47 3kngA1 VAL 47 HA -0.31 0.18 0.91 -0.75 4.13 4.15 3kngA1 VAL 47 HB -0.38 -0.02 0.02 -0.04 2.12 1.70 3kngA1 VAL 47 HG13 -0.17 -0.01 -0.13 -0.04 0.97 0.62 3kngA1 VAL 47 HG23 -0.13 0.00 -0.21 -0.04 0.95 0.57 3kngA1 ARG 48 H -0.92 0.30 0.36 -0.55 8.46 7.65 3kngA1 ARG 48 HA -0.34 0.14 0.55 -0.75 4.34 3.93 3kngA1 ARG 48 HB2 -0.11 0.03 0.11 -0.04 1.90 1.89 3kngA1 ARG 48 HB3 -0.18 0.17 -0.15 -0.04 1.80 1.59 3kngA1 ARG 48 HG2 -0.21 -0.09 -0.09 -0.04 1.67 1.24 3kngA1 ARG 48 HG3 -0.14 -0.04 -0.25 -0.04 1.67 1.20 3kngA1 ARG 48 HD2 -0.07 0.03 -0.09 -0.04 3.22 3.04 3kngA1 ARG 48 HD3 -0.09 0.04 -0.10 -0.04 3.22 3.04 3kngA1 HIS 49 H 0.08 0.31 0.25 -0.55 8.41 8.51 3kngA1 HIS 49 HA 0.04 0.30 0.75 -0.75 4.63 4.97 3kngA1 HIS 49 HB2 0.25 0.00 0.08 -0.04 3.26 3.56 3kngA1 HIS 49 HB3 0.37 -0.01 -0.09 -0.04 3.20 3.43 3kngA1 HIS 49 HD2 0.27 0.04 -0.06 -0.04 6.97 7.18 3kngA1 HIS 49 HE1 0.42 -0.04 -0.10 -0.04 7.75 7.99 3kngA1 THR 50 H 0.17 0.51 0.32 -0.55 8.28 8.73 3kngA1 THR 50 HA -0.21 0.15 0.68 -0.75 4.39 4.25 3kngA1 THR 50 HB 0.02 -0.07 0.12 -0.04 4.32 4.35 3kngA1 THR 50 HG23 -0.00 0.01 -0.12 -0.04 1.22 1.07 3kngA1 LEU 51 H 0.09 0.19 0.10 -0.55 8.37 8.21 3kngA1 LEU 51 HA 0.14 0.14 0.99 -0.75 4.35 4.88 3kngA1 LEU 51 HB2 0.05 -0.01 0.03 -0.04 1.64 1.67 3kngA1 LEU 51 HB3 0.11 0.01 0.11 -0.04 1.64 1.83 3kngA1 LEU 51 HG 0.14 0.04 -0.31 -0.04 1.64 1.46 3kngA1 LEU 51 HD13 -0.69 0.00 -0.13 -0.04 0.93 0.06 3kngA1 LEU 51 HD23 -0.31 -0.00 -0.09 -0.04 0.89 0.44 3kngA1 LEU 52 H 0.12 0.76 0.38 -0.55 8.37 9.09 3kngA1 LEU 52 HA 0.04 0.16 0.88 -0.75 4.35 4.68 3kngA1 LEU 52 HB2 0.04 -0.04 0.15 -0.04 1.64 1.75 3kngA1 LEU 52 HB3 0.00 0.01 0.00 -0.04 1.64 1.62 3kngA1 LEU 52 HG 0.05 0.02 -0.22 -0.04 1.64 1.45 3kngA1 LEU 52 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 3kngA1 LEU 52 HD23 0.01 0.02 -0.07 -0.04 0.89 0.80 3kngA1 ARG 53 H -0.06 0.21 0.17 -0.55 8.46 8.23 3kngA1 ARG 53 HA -0.54 0.00 1.05 -0.75 4.34 4.09 3kngA1 ARG 53 HB2 -0.34 0.00 -0.01 -0.04 1.90 1.51 3kngA1 ARG 53 HB3 -0.18 0.00 0.08 -0.04 1.80 1.65 3kngA1 ARG 53 HG2 -0.36 0.00 -0.10 -0.04 1.67 1.16 3kngA1 ARG 53 HG3 -1.23 0.00 0.00 -0.04 1.67 0.40 3kngA1 ARG 53 HD2 -0.10 0.00 -0.02 -0.04 3.22 3.06 3kngA1 ARG 53 HD3 -0.12 0.00 -0.01 -0.04 3.22 3.05 3kngA1 GLU 54 H -0.25 0.66 0.19 -0.55 8.60 8.66 3kngA1 GLU 54 HA -0.08 0.01 0.44 -0.75 4.29 3.91 3kngA1 GLU 54 HB2 -0.07 -0.02 0.00 -0.04 2.09 1.96 3kngA1 GLU 54 HB3 -0.09 -0.07 0.07 -0.04 1.99 1.86 3kngA1 GLU 54 HG2 -0.05 0.19 -0.11 -0.04 2.34 2.34 3kngA1 GLU 54 HG3 -0.04 -0.04 0.03 -0.04 2.34 2.25 3kngA1 ARG 55 H -0.05 0.08 0.20 -0.55 8.46 8.14 3kngA1 ARG 55 HA -0.05 0.05 0.45 -0.75 4.34 4.03 3kngA1 ARG 55 HB2 -0.03 -0.02 0.15 -0.04 1.90 1.96 3kngA1 ARG 55 HB3 -0.03 0.03 -0.01 -0.04 1.80 1.75 3kngA1 ARG 55 HG2 -0.03 0.00 0.09 -0.04 1.67 1.69 3kngA1 ARG 55 HG3 -0.03 0.02 0.11 -0.04 1.67 1.73 3kngA1 ARG 55 HD2 -0.02 0.01 0.04 -0.04 3.22 3.21 3kngA1 ARG 55 HD3 -0.02 -0.00 0.03 -0.04 3.22 3.19 3kngA1 ASP 56 H -0.04 0.13 0.19 -0.55 8.40 8.13 3kngA1 ASP 56 HA -0.02 0.00 0.34 -0.75 4.63 4.19 3kngA1 ASP 56 HB2 -0.02 0.19 -0.15 -0.04 2.71 2.69 3kngA1 ASP 56 HB3 -0.02 -0.01 0.20 -0.04 2.70 2.83 3kngA1 LYS 57 H -0.06 0.42 -0.35 -0.55 8.42 7.88 3kngA1 LYS 57 HA -0.03 0.14 0.79 -0.75 4.32 4.47 3kngA1 LYS 57 HB2 -0.07 0.07 -0.03 -0.04 1.87 1.80 3kngA1 LYS 57 HB3 -0.04 -0.21 0.08 -0.04 1.79 1.58 3kngA1 LYS 57 HG2 -0.03 0.14 -0.12 -0.04 1.46 1.41 3kngA1 LYS 57 HG3 -0.04 0.19 -0.30 -0.04 1.46 1.27 3kngA1 LYS 57 HD2 -0.03 -0.06 -0.04 -0.04 1.69 1.52 3kngA1 LYS 57 HD3 -0.02 -0.04 -0.00 -0.04 1.68 1.57 3kngA1 LYS 57 HE2 -0.02 0.04 -0.03 -0.04 2.99 2.94 3kngA1 LYS 57 HE3 -0.02 0.02 -0.05 -0.04 2.99 2.89 3kngA1 ASP 58 H -0.02 0.14 0.18 -0.55 8.40 8.15 3kngA1 ASP 58 HA -0.03 0.24 0.84 -0.75 4.63 4.93 3kngA1 ASP 58 HB2 0.01 0.02 0.11 -0.04 2.71 2.81 3kngA1 ASP 58 HB3 0.02 0.01 0.09 -0.04 2.70 2.78 3kngA1 ASN 59 H -0.02 0.01 0.08 -0.55 8.53 8.06 3kngA1 ASN 59 HA 0.05 0.00 0.59 -0.75 4.76 4.65 3kngA1 ASN 59 HB2 0.01 0.00 0.26 -0.04 2.88 3.11 3kngA1 ASN 59 HB3 0.02 0.00 0.06 -0.04 2.79 2.83 3kngA1 ASN 59 HD21 0.01 0.00 0.01 -0.04 7.03 7.01 3kngA1 ASN 59 HD22 0.02 0.09 0.04 -0.04 7.74 7.85 3kngA1 SER 60 H -0.09 0.17 -0.15 -0.55 8.46 7.84 3kngA1 SER 60 HA 0.05 0.40 1.13 -0.75 4.49 5.33 3kngA1 SER 60 HB2 -0.01 -0.00 -0.02 -0.04 3.95 3.88 3kngA1 SER 60 HB3 -0.07 -0.05 0.12 -0.04 3.93 3.88 3kngA1 TYR 61 H 0.21 0.63 0.36 -0.55 8.29 8.94 3kngA1 TYR 61 HA 0.03 0.17 1.06 -0.75 4.56 5.06 3kngA1 TYR 61 HB2 0.07 -0.06 -0.00 -0.04 3.06 3.03 3kngA1 TYR 61 HB3 0.12 0.03 0.01 -0.04 2.98 3.10 3kngA1 TYR 61 HD2 -0.11 -0.02 -0.37 -0.04 7.15 6.62 3kngA1 TYR 61 HE2 -0.03 0.05 -0.09 -0.04 6.85 6.74 3kngA1 VAL 62 H 0.17 0.58 0.33 -0.55 8.24 8.78 3kngA1 VAL 62 HA 0.17 0.31 1.00 -0.75 4.13 4.84 3kngA1 VAL 62 HB 0.05 -0.07 0.08 -0.04 2.12 2.13 3kngA1 VAL 62 HG13 0.01 0.00 -0.17 -0.04 0.97 0.78 3kngA1 VAL 62 HG23 0.02 -0.01 -0.08 -0.04 0.95 0.84 3kngA1 ASN 63 H 0.21 0.50 0.34 -0.55 8.53 9.04 3kngA1 ASN 63 HA 0.23 0.33 1.23 -0.75 4.76 5.80 3kngA1 ASN 63 HB2 0.43 -0.01 0.00 -0.04 2.88 3.27 3kngA1 ASN 63 HB3 0.48 -0.07 0.10 -0.04 2.79 3.26 3kngA1 ASN 63 HD21 0.41 0.03 -0.20 -0.04 7.03 7.23 3kngA1 ASN 63 HD22 0.52 -0.03 -0.18 -0.04 7.74 8.01 3kngA1 ILE 64 H 0.21 0.56 0.31 -0.55 8.25 8.78 3kngA1 ILE 64 HA 0.09 0.00 1.05 -0.75 4.18 4.56 3kngA1 ILE 64 HB 0.06 0.00 0.17 -0.04 1.89 2.08 3kngA1 ILE 64 HG12 -0.03 0.00 -0.11 -0.04 1.49 1.31 3kngA1 ILE 64 HG13 0.04 0.00 -0.30 -0.04 1.21 0.91 3kngA1 ILE 64 HG23 0.00 0.01 -0.15 -0.04 0.93 0.75 3kngA1 ILE 64 HD13 -0.02 -0.00 -0.07 -0.04 0.88 0.75 3kngA1 ALA 65 H 0.22 0.69 0.31 -0.55 8.40 9.08 3kngA1 ALA 65 HA 0.12 0.28 1.24 -0.75 4.34 5.22 3kngA1 ALA 65 HB3 0.36 -0.00 0.01 -0.04 1.41 1.74 3kngA1 VAL 66 H -0.26 0.76 0.43 -0.55 8.24 8.62 3kngA1 VAL 66 HA 0.04 0.28 1.13 -0.75 4.13 4.83 3kngA1 VAL 66 HB -0.22 -0.09 0.14 -0.04 2.12 1.91 3kngA1 VAL 66 HG13 -0.05 0.02 -0.11 -0.04 0.97 0.79 3kngA1 VAL 66 HG23 -0.04 -0.00 -0.15 -0.04 0.95 0.71 3kngA1 TRP 67 H 0.21 0.71 0.43 -0.55 7.97 8.76 3kngA1 TRP 67 HA -0.01 0.29 1.00 -0.75 4.62 5.14 3kngA1 TRP 67 HB2 0.05 -0.02 0.09 -0.04 3.23 3.31 3kngA1 TRP 67 HB3 0.10 -0.05 0.06 -0.04 3.23 3.29 3kngA1 TRP 67 HD1 0.06 0.05 -0.22 -0.04 7.22 7.07 3kngA1 TRP 67 HE1 0.14 -0.03 -0.14 -0.04 10.20 10.13 3kngA1 TRP 67 HE3 0.12 -0.06 -0.43 -0.04 7.59 7.18 3kngA1 TRP 67 HZ2 -0.04 -0.04 -0.08 -0.04 7.44 7.24 3kngA1 TRP 67 HZ3 0.14 0.16 -0.28 -0.04 7.13 7.10 3kngA1 TRP 67 HH2 0.28 0.10 0.01 -0.04 7.19 7.54 3kngA1 THR 68 H 0.22 0.67 0.31 -0.55 8.28 8.93 3kngA1 THR 68 HA 0.06 0.05 0.36 -0.75 4.39 4.11 3kngA1 THR 68 HB 0.07 -0.02 0.04 -0.04 4.32 4.37 3kngA1 THR 68 HG23 0.04 0.06 0.03 -0.04 1.22 1.31 3kngA1 ASP 69 H 0.22 0.15 -0.07 -0.55 8.40 8.16 3kngA1 ASP 69 HA 0.12 0.56 0.45 -0.75 4.63 5.00 3kngA1 ASP 69 HB2 0.09 -0.10 0.17 -0.04 2.71 2.83 3kngA1 ASP 69 HB3 0.08 0.20 -0.05 -0.04 2.70 2.89 3kngA1 HIS 70 H 0.18 0.30 0.17 -0.55 8.41 8.50 3kngA1 HIS 70 HA 0.04 0.10 0.44 -0.75 4.63 4.45 3kngA1 HIS 70 HB2 0.02 0.12 0.12 -0.04 3.26 3.47 3kngA1 HIS 70 HB3 0.03 -0.01 0.12 -0.04 3.20 3.29 3kngA1 HIS 70 HD2 0.02 0.01 -0.08 -0.04 6.97 6.87 3kngA1 HIS 70 HE1 0.09 0.02 -0.03 -0.04 7.75 7.79 3kngA1 ASP 71 H 0.07 0.12 -0.08 -0.55 8.40 7.96 3kngA1 ASP 71 HA -0.13 0.11 0.42 -0.75 4.63 4.28 3kngA1 ASP 71 HB2 0.03 -0.02 0.06 -0.04 2.71 2.73 3kngA1 ASP 71 HB3 -0.01 0.07 -0.03 -0.04 2.70 2.68 3kngA1 ALA 72 H 0.05 0.07 -0.29 -0.55 8.40 7.67 3kngA1 ALA 72 HA -0.00 0.10 0.43 -0.75 4.34 4.11 3kngA1 ALA 72 HB3 0.23 0.08 0.06 -0.04 1.41 1.73 3kngA1 PHE 73 H -0.04 0.31 -0.19 -0.55 8.34 7.86 3kngA1 PHE 73 HA -1.63 0.08 0.45 -0.75 4.62 2.76 3kngA1 PHE 73 HB2 -0.73 -0.00 0.05 -0.04 3.15 2.43 3kngA1 PHE 73 HB3 -0.37 0.10 0.15 -0.04 3.06 2.90 3kngA1 PHE 73 HD2 -0.94 0.03 -0.08 -0.04 7.28 6.25 3kngA1 PHE 73 HE2 -0.68 0.00 -0.09 -0.04 7.38 6.57 3kngA1 PHE 73 HZ -0.85 -0.00 -0.11 -0.04 7.32 6.32 3kngA1 ARG 74 H -0.30 0.52 -0.12 -0.55 8.46 8.01 3kngA1 ARG 74 HA -0.51 0.05 0.41 -0.75 4.34 3.53 3kngA1 ARG 74 HB2 -0.27 0.06 0.16 -0.04 1.90 1.80 3kngA1 ARG 74 HB3 -0.21 -0.01 -0.03 -0.04 1.80 1.51 3kngA1 ARG 74 HG2 -0.24 -0.02 0.01 -0.04 1.67 1.38 3kngA1 ARG 74 HG3 -0.69 0.12 0.04 -0.04 1.67 1.10 3kngA1 ARG 74 HD2 -0.11 -0.01 -0.04 -0.04 3.22 3.02 3kngA1 ARG 74 HD3 -0.42 -0.05 -0.10 -0.04 3.22 2.61 3kngA1 ARG 75 H -0.23 0.52 -0.15 -0.55 8.46 8.05 3kngA1 ARG 75 HA -0.13 0.00 0.42 -0.75 4.34 3.87 3kngA1 ARG 75 HB2 -0.10 0.00 0.14 -0.04 1.90 1.90 3kngA1 ARG 75 HB3 -0.07 0.00 0.02 -0.04 1.80 1.71 3kngA1 ARG 75 HG2 -0.07 0.00 0.01 -0.04 1.67 1.57 3kngA1 ARG 75 HG3 -0.09 0.29 0.09 -0.04 1.67 1.92 3kngA1 ARG 75 HD2 -0.02 -0.03 -0.08 -0.04 3.22 3.04 3kngA1 ARG 75 HD3 -0.03 0.00 -0.02 -0.04 3.22 3.13 3kngA1 ALA 76 H -0.36 0.47 -0.24 -0.55 8.40 7.72 3kngA1 ALA 76 HA -0.13 0.04 0.51 -0.75 4.34 4.01 3kngA1 ALA 76 HB3 -0.26 0.04 0.10 -0.04 1.41 1.25 3kngA1 LEU 77 H -0.57 0.50 -0.09 -0.55 8.37 7.66 3kngA1 LEU 77 HA -0.44 0.00 0.36 -0.75 4.35 3.52 3kngA1 LEU 77 HB2 -0.61 0.09 0.14 -0.04 1.64 1.23 3kngA1 LEU 77 HB3 -0.33 -0.02 -0.04 -0.04 1.64 1.20 3kngA1 LEU 77 HG -1.56 0.06 0.00 -0.04 1.64 0.10 3kngA1 LEU 77 HD13 -0.56 -0.02 -0.06 -0.04 0.93 0.24 3kngA1 LEU 77 HD23 -0.71 -0.02 -0.03 -0.04 0.89 0.09 3kngA1 ALA 78 H -0.17 0.22 -0.56 -0.55 8.40 7.35 3kngA1 ALA 78 HA -0.01 0.08 0.50 -0.75 4.34 4.16 3kngA1 ALA 78 HB3 -0.07 -0.01 0.07 -0.04 1.41 1.35 3kngA1 GLN 79 H -0.00 0.36 -0.33 -0.55 8.47 7.96 3kngA1 GLN 79 HA 0.04 0.06 0.46 -0.75 4.36 4.16 3kngA1 GLN 79 HB2 0.29 0.06 0.14 -0.04 2.15 2.60 3kngA1 GLN 79 HB3 0.20 -0.16 0.08 -0.04 2.02 2.10 3kngA1 GLN 79 HG2 -0.04 0.21 0.25 -0.04 2.40 2.78 3kngA1 GLN 79 HG3 -0.10 -0.03 0.09 -0.04 2.39 2.31 3kngA1 GLN 79 HE21 -0.03 -0.06 0.00 -0.04 6.97 6.84 3kngA1 GLN 79 HE22 -0.06 0.02 -0.07 -0.04 7.69 7.54 3kngA1 PRO 80 HA 0.01 0.12 0.45 -0.51 4.44 4.52 3kngA1 PRO 80 HB2 0.00 0.02 0.01 -0.04 2.28 2.27 3kngA1 PRO 80 HB3 0.00 0.05 0.15 -0.04 2.02 2.19 3kngA1 PRO 80 HG2 0.04 -0.02 0.11 -0.04 2.03 2.12 3kngA1 PRO 80 HG3 0.01 0.06 0.11 -0.04 2.03 2.17 3kngA1 PRO 80 HD2 0.04 0.06 0.27 -0.04 3.68 4.02 3kngA1 PRO 80 HD3 0.02 0.21 0.25 -0.04 3.65 4.09 3kngA1 GLY 81 H 0.11 0.12 -0.23 -0.55 8.43 7.89 3kngA1 GLY 81 HA2 -0.04 0.06 0.39 -0.51 4.01 3.91 3kngA1 GLY 81 HA3 0.11 0.05 0.23 -0.51 4.01 3.90 3kngA1 PHE 82 H 0.05 0.44 -0.42 -0.55 8.34 7.86 3kngA1 PHE 82 HA -0.84 -0.00 0.44 -0.75 4.62 3.46 3kngA1 PHE 82 HB2 -0.15 0.03 0.06 -0.04 3.15 3.05 3kngA1 PHE 82 HB3 -0.09 0.29 0.05 -0.04 3.06 3.27 3kngA1 PHE 82 HD2 -0.18 0.12 0.02 -0.04 7.28 7.20 3kngA1 PHE 82 HE2 0.14 -0.02 -0.06 -0.04 7.38 7.40 3kngA1 PHE 82 HZ 0.11 -0.03 -0.06 -0.04 7.32 7.30 3kngA1 LEU 83 H -0.12 0.38 -0.25 -0.55 8.37 7.84 3kngA1 LEU 83 HA -0.39 -0.00 0.26 -0.75 4.35 3.46 3kngA1 LEU 83 HB2 -0.10 0.16 0.16 -0.04 1.64 1.81 3kngA1 LEU 83 HB3 -0.12 -0.06 0.02 -0.04 1.64 1.44 3kngA1 LEU 83 HG -0.03 0.08 0.05 -0.04 1.64 1.70 3kngA1 LEU 83 HD13 -0.03 -0.00 0.04 -0.04 0.93 0.90 3kngA1 LEU 83 HD23 -0.07 -0.02 -0.01 -0.04 0.89 0.75 3kngA1 PRO 84 HA -0.17 0.06 0.64 -0.51 4.44 4.46 3kngA1 PRO 84 HB2 -0.25 0.02 -0.05 -0.04 2.28 1.96 3kngA1 PRO 84 HB3 -0.15 0.01 0.09 -0.04 2.02 1.93 3kngA1 PRO 84 HG2 -0.24 0.16 0.06 -0.04 2.03 1.97 3kngA1 PRO 84 HG3 -0.14 0.01 0.05 -0.04 2.03 1.90 3kngA1 PRO 84 HD2 -0.16 0.18 -0.05 -0.04 3.68 3.61 3kngA1 PRO 84 HD3 -0.13 0.09 0.08 -0.04 3.65 3.66 3kngA1 HIS 85 H -0.27 0.37 -0.25 -0.55 8.41 7.71 3kngA1 HIS 85 HA -0.18 0.02 0.53 -0.75 4.63 4.24 3kngA1 HIS 85 HB2 -0.39 0.17 0.18 -0.04 3.26 3.19 3kngA1 HIS 85 HB3 -0.14 -0.08 -0.02 -0.04 3.20 2.92 3kngA1 HIS 85 HD2 -0.13 -0.05 -0.09 -0.04 6.97 6.65 3kngA1 HIS 85 HE1 -0.09 -0.02 -0.03 -0.04 7.75 7.56 3kngA1 ALA 86 H -0.54 0.76 -0.01 -0.55 8.40 8.06 3kngA1 ALA 86 HA -0.12 -0.03 0.40 -0.75 4.34 3.84 3kngA1 ALA 86 HB3 -0.73 0.04 0.06 -0.04 1.41 0.73 3kngA1 THR 87 H -0.19 0.49 -0.18 -0.55 8.28 7.85 3kngA1 THR 87 HA -0.05 0.01 0.39 -0.75 4.39 3.99 3kngA1 THR 87 HB -0.11 0.12 0.19 -0.04 4.32 4.48 3kngA1 THR 87 HG23 -0.04 -0.02 -0.08 -0.04 1.22 1.04 3kngA1 ALA 88 H -0.09 0.49 -0.21 -0.55 8.40 8.03 3kngA1 ALA 88 HA -0.03 0.02 0.42 -0.75 4.34 4.00 3kngA1 ALA 88 HB3 -0.07 0.02 0.11 -0.04 1.41 1.43 3kngA1 LEU 89 H 0.00 0.55 -0.12 -0.55 8.37 8.25 3kngA1 LEU 89 HA 0.04 -0.01 0.41 -0.75 4.35 4.04 3kngA1 LEU 89 HB2 0.06 0.09 0.04 -0.04 1.64 1.79 3kngA1 LEU 89 HB3 0.15 0.08 0.05 -0.04 1.64 1.88 3kngA1 LEU 89 HG 0.26 -0.02 -0.14 -0.04 1.64 1.70 3kngA1 LEU 89 HD13 -0.22 -0.02 -0.10 -0.04 0.93 0.56 3kngA1 LEU 89 HD23 0.27 -0.01 -0.10 -0.04 0.89 1.01 3kngA1 ARG 90 H 0.07 0.64 -0.09 -0.55 8.46 8.52 3kngA1 ARG 90 HA 0.19 0.20 0.60 -0.75 4.34 4.58 3kngA1 ARG 90 HB2 0.07 0.09 0.10 -0.04 1.90 2.12 3kngA1 ARG 90 HB3 0.12 -0.05 0.13 -0.04 1.80 1.97 3kngA1 ARG 90 HG2 0.19 -0.05 0.01 -0.04 1.67 1.78 3kngA1 ARG 90 HG3 0.14 0.05 0.06 -0.04 1.67 1.88 3kngA1 ARG 90 HD2 0.11 -0.06 -0.03 -0.04 3.22 3.19 3kngA1 ARG 90 HD3 0.04 0.02 -0.09 -0.04 3.22 3.14 3kngA1 ALA 91 H 0.06 0.33 -0.41 -0.55 8.40 7.83 3kngA1 ALA 91 HA 0.13 0.05 0.56 -0.75 4.34 4.33 3kngA1 ALA 91 HB3 0.04 0.05 0.11 -0.04 1.41 1.57 3kngA1 LEU 92 H 0.04 0.37 -0.43 -0.55 8.37 7.81 3kngA1 LEU 92 HA -0.21 0.09 0.73 -0.75 4.35 4.21 3kngA1 LEU 92 HB2 0.12 0.20 0.07 -0.04 1.64 1.99 3kngA1 LEU 92 HB3 0.04 -0.18 0.06 -0.04 1.64 1.53 3kngA1 LEU 92 HG 0.02 0.09 -0.16 -0.04 1.64 1.54 3kngA1 LEU 92 HD13 0.03 -0.01 -0.14 -0.04 0.93 0.76 3kngA1 LEU 92 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.81 3kngA1 SER 93 H -0.03 0.37 -0.05 -0.55 8.46 8.20 3kngA1 SER 93 HA -0.17 0.05 1.01 -0.75 4.49 4.63 3kngA1 SER 93 HB2 0.20 0.06 -0.08 -0.04 3.95 4.08 3kngA1 SER 93 HB3 -0.14 -0.09 -0.31 -0.04 3.93 3.35 3kngA1 THR 94 H 0.19 0.50 0.38 -0.55 8.28 8.81 3kngA1 THR 94 HA 0.20 0.21 0.89 -0.75 4.39 4.94 3kngA1 THR 94 HB 0.11 -0.00 0.14 -0.04 4.32 4.53 3kngA1 THR 94 HG23 0.16 0.01 0.01 -0.04 1.22 1.35 3kngA1 SER 95 H 0.13 0.26 0.20 -0.55 8.46 8.50 3kngA1 SER 95 HA -0.00 0.32 0.96 -0.75 4.49 5.02 3kngA1 SER 95 HB2 -0.30 -0.05 -0.11 -0.04 3.95 3.44 3kngA1 SER 95 HB3 -0.05 0.02 -0.37 -0.04 3.93 3.48 3kngA1 GLU 96 H -0.07 0.56 0.36 -0.55 8.60 8.91 3kngA1 GLU 96 HA -0.15 0.16 0.85 -0.75 4.29 4.40 3kngA1 GLU 96 HB2 -0.07 0.04 0.08 -0.04 2.09 2.10 3kngA1 GLU 96 HB3 -0.04 0.04 0.06 -0.04 1.99 2.00 3kngA1 GLU 96 HG2 -0.03 0.06 0.17 -0.04 2.34 2.49 3kngA1 GLU 96 HG3 -0.05 -0.06 0.10 -0.04 2.34 2.29 3kngA1 HIS 97 H -0.55 0.27 0.22 -0.55 8.41 7.80 3kngA1 HIS 97 HA -0.16 0.32 1.18 -0.75 4.63 5.22 3kngA1 HIS 97 HB2 -0.51 0.03 0.01 -0.04 3.26 2.75 3kngA1 HIS 97 HB3 -0.20 -0.11 -0.14 -0.04 3.20 2.70 3kngA1 HIS 97 HD2 0.28 -0.01 -0.24 -0.04 6.97 6.96 3kngA1 HIS 97 HE1 0.13 0.05 -0.04 -0.04 7.75 7.85 3kngA1 GLY 98 H -0.07 0.54 0.41 -0.55 8.43 8.76 3kngA1 GLY 98 HA2 0.05 0.10 0.59 -0.51 4.01 4.24 3kngA1 GLY 98 HA3 -0.07 0.06 0.37 -0.51 4.01 3.87 3kngA1 LEU 99 H -0.13 0.21 0.20 -0.55 8.37 8.10 3kngA1 LEU 99 HA 0.15 0.22 1.06 -0.75 4.35 5.02 3kngA1 LEU 99 HB2 0.06 -0.02 -0.00 -0.04 1.64 1.63 3kngA1 LEU 99 HB3 -0.06 0.01 0.09 -0.04 1.64 1.64 3kngA1 LEU 99 HG -0.09 0.06 -0.11 -0.04 1.64 1.45 3kngA1 LEU 99 HD13 -0.58 0.02 -0.20 -0.04 0.93 0.12 3kngA1 LEU 99 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.76 3kngA1 PHE 100 H 0.21 0.50 0.33 -0.55 8.34 8.83 3kngA1 PHE 100 HA -0.02 0.18 0.91 -0.75 4.62 4.94 3kngA1 PHE 100 HB2 -0.01 0.04 0.04 -0.04 3.15 3.19 3kngA1 PHE 100 HB3 -0.01 0.05 -0.00 -0.04 3.06 3.06 3kngA1 PHE 100 HD2 -0.02 0.11 -0.08 -0.04 7.28 7.24 3kngA1 PHE 100 HE2 -0.05 -0.00 -0.05 -0.04 7.38 7.23 3kngA1 PHE 100 HZ -0.04 0.01 -0.08 -0.04 7.32 7.16 3kngA1 THR 101 H 0.11 0.20 0.20 -0.55 8.28 8.25 3kngA1 THR 101 HA 0.07 0.00 0.89 -0.75 4.39 4.59 3kngA1 THR 101 HB 0.03 0.00 0.08 -0.04 4.32 4.38 3kngA1 THR 101 HG23 0.00 0.07 -0.05 -0.04 1.22 1.20 3kngA1 ALA 102 H 0.04 0.29 0.05 -0.55 8.40 8.23 3kngA1 ALA 102 HA 0.03 0.01 0.54 -0.75 4.34 4.16 3kngA1 ALA 102 HB3 0.01 0.03 -0.03 -0.04 1.41 1.38 3kngA1 ARG 103 H 0.02 0.04 0.21 -0.55 8.46 8.17 3kngA1 ARG 103 HA 0.01 0.24 0.88 -0.75 4.34 4.72 3kngA1 ARG 103 HB2 0.02 -0.04 0.11 -0.04 1.90 1.95 3kngA1 ARG 103 HB3 0.01 0.00 0.03 -0.04 1.80 1.81 3kngA1 ARG 103 HG2 0.04 0.09 -0.10 -0.04 1.67 1.66 3kngA1 ARG 103 HG3 0.03 -0.02 0.00 -0.04 1.67 1.64 3kngA1 ARG 103 HD2 0.02 0.11 -0.14 -0.04 3.22 3.17 3kngA1 ARG 103 HD3 0.02 -0.02 -0.07 -0.04 3.22 3.11 3kngA1 GLN 104 H 0.00 0.11 0.18 -0.55 8.47 8.22 3kngA1 GLN 104 HA 0.00 0.20 0.76 -0.75 4.36 4.56 3kngA1 GLN 104 HB2 -0.00 -0.04 0.01 -0.04 2.15 2.08 3kngA1 GLN 104 HB3 -0.00 0.02 -0.05 -0.04 2.02 1.94 3kngA1 GLN 104 HG2 0.00 0.09 -0.05 -0.04 2.40 2.40 3kngA1 GLN 104 HG3 0.00 -0.06 -0.47 -0.04 2.39 1.82 3kngA1 GLN 104 HE21 0.00 -0.00 -0.04 -0.04 6.97 6.89 3kngA1 GLN 104 HE22 0.00 0.03 -0.06 -0.04 7.69 7.62 3kngA1 THR 105 H -0.00 0.29 0.10 -0.55 8.28 8.12 3kngA1 THR 105 HA -0.01 0.00 0.65 -0.75 4.39 4.28 3kngA1 THR 105 HB -0.01 0.00 -0.10 -0.04 4.32 4.17 3kngA1 THR 105 HG23 -0.01 -0.02 -0.22 -0.04 1.22 0.94 3kngA1 LEU 106 H -0.01 0.32 0.10 -0.55 8.37 8.24 3kngA1 LEU 106 HA -0.01 0.04 0.44 -0.75 4.35 4.07 3kngA1 LEU 106 HB2 -0.01 0.00 0.03 -0.04 1.64 1.62 3kngA1 LEU 106 HB3 -0.01 0.03 0.01 -0.04 1.64 1.63 3kngA1 LEU 106 HG -0.01 -0.06 -0.33 -0.04 1.64 1.20 3kngA1 LEU 106 HD13 -0.01 0.01 -0.05 -0.04 0.93 0.84 3kngA1 LEU 106 HD23 -0.00 0.04 0.03 -0.04 0.89 0.91 3kngA1 PRO 107 HA -0.01 -0.00 0.34 -0.51 4.44 4.26 3kngA1 PRO 107 HB2 -0.01 0.16 -0.04 -0.04 2.28 2.36 3kngA1 PRO 107 HB3 -0.01 0.00 0.09 -0.04 2.02 2.06 3kngA1 PRO 107 HG2 -0.01 0.06 0.02 -0.04 2.03 2.06 3kngA1 PRO 107 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 3kngA1 PRO 107 HD2 -0.01 0.10 0.29 -0.04 3.68 4.02 3kngA1 PRO 107 HD3 -0.01 0.08 0.22 -0.04 3.65 3.90 3kngA1 GLU 108 H -0.01 0.07 0.05 -0.55 8.60 8.16 3kngA1 GLU 108 HA -0.01 0.23 0.47 -0.75 4.29 4.22 3kngA1 GLU 108 HB2 -0.00 -0.03 0.12 -0.04 2.09 2.14 3kngA1 GLU 108 HB3 -0.00 0.03 0.08 -0.04 1.99 2.06 3kngA1 GLU 108 HG2 -0.00 0.01 0.05 -0.04 2.34 2.35 3kngA1 GLU 108 HG3 -0.00 0.17 0.03 -0.04 2.34 2.50