============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 3 1.000 -35.125 65.510 3.041 -99.200 -91.000 TYR 5 0.840 -31.335 61.103 4.421 -99.200 -91.000 PHE 9 1.000 -19.691 51.924 7.654 -99.200 -91.000 PHE 19 1.000 -8.688 57.880 3.179 -99.200 -91.000 PHE 22 1.000 -15.085 53.544 -0.627 -99.200 -91.000 HIS 40 0.900 -15.888 54.270 -16.691 -99.200 -91.000 TRP 45 1.040 -14.664 69.187 -14.044 -99.200 -91.000 TRP6 45 1.020 -14.610 71.498 -13.413 -99.200 -91.000 PHE 58 1.000 -23.885 53.777 -10.340 -99.200 -91.000 TYR 64 0.840 -23.648 54.171 -19.262 -99.200 -91.000 TYR 66 0.840 -24.115 59.050 -16.391 -99.200 -91.000 HIS 69 0.900 -20.556 59.962 -6.113 -99.200 -91.000 TYR 79 0.840 -5.796 56.308 7.991 -99.200 -91.000 TYR 81 0.840 -13.890 60.398 -0.968 -99.200 -91.000 TYR 83 0.840 -18.523 61.007 -1.772 -99.200 -91.000 TYR 100 0.840 -23.359 60.563 -0.828 -99.200 -91.000 HIS 119 0.900 -25.031 65.945 5.416 -99.200 -91.000 TYR 120 0.840 -29.773 61.489 -0.235 -99.200 -91.000 HIS 121 0.900 -27.467 69.810 0.025 -99.200 -91.000 HIS 132 0.900 -33.388 57.771 -2.528 -99.200 -91.000 PHE 144 1.000 -18.684 52.189 3.045 -99.200 -91.000 TYR 150 0.840 -9.001 44.568 -3.642 -99.200 -91.000 HIS 154 0.900 -8.019 40.192 -3.136 -99.200 -91.000 TYR 158 0.840 -5.678 48.819 -1.961 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h2oA16 GLY 1 HA2 -0.01 -0.03 0.20 -0.51 4.01 3.65 1h2oA16 GLY 1 HA3 -0.08 -0.03 0.24 -0.51 4.01 3.64 1h2oA16 VAL 2 H -0.08 0.11 0.14 -0.55 8.24 7.86 1h2oA16 VAL 2 HA 0.07 0.05 0.95 -0.75 4.13 4.44 1h2oA16 VAL 2 HB -0.37 -0.10 0.06 -0.04 2.12 1.67 1h2oA16 VAL 2 HG13 -0.20 -0.01 0.02 -0.04 0.97 0.75 1h2oA16 VAL 2 HG23 -0.86 -0.00 -0.49 -0.04 0.95 -0.44 1h2oA16 PHE 3 H 0.35 0.73 0.46 -0.55 8.34 9.33 1h2oA16 PHE 3 HA -0.23 0.17 0.64 -0.75 4.62 4.45 1h2oA16 PHE 3 HB2 -0.32 -0.12 0.19 -0.04 3.15 2.85 1h2oA16 PHE 3 HB3 -0.79 -0.06 0.12 -0.04 3.06 2.29 1h2oA16 PHE 3 HD2 0.06 0.09 0.14 -0.04 7.28 7.53 1h2oA16 PHE 3 HE2 0.06 0.08 0.07 -0.04 7.38 7.55 1h2oA16 PHE 3 HZ 0.05 0.04 0.16 -0.04 7.32 7.54 1h2oA16 THR 4 H -0.49 0.16 0.12 -0.55 8.28 7.51 1h2oA16 THR 4 HA -0.20 0.26 1.00 -0.75 4.39 4.69 1h2oA16 THR 4 HB -0.11 -0.04 0.16 -0.04 4.32 4.28 1h2oA16 THR 4 HG23 0.08 0.01 -0.09 -0.04 1.22 1.17 1h2oA16 TYR 5 H -0.52 0.78 0.33 -0.55 8.29 8.32 1h2oA16 TYR 5 HA -0.11 0.15 0.99 -0.75 4.56 4.83 1h2oA16 TYR 5 HB2 -0.32 -0.03 0.12 -0.04 3.06 2.80 1h2oA16 TYR 5 HB3 -0.18 0.06 0.04 -0.04 2.98 2.86 1h2oA16 TYR 5 HD2 -0.66 0.08 -0.09 -0.04 7.15 6.44 1h2oA16 TYR 5 HE2 -0.55 0.02 -0.06 -0.04 6.85 6.22 1h2oA16 GLU 6 H 0.06 0.21 0.24 -0.55 8.60 8.56 1h2oA16 GLU 6 HA 0.03 0.17 1.10 -0.75 4.29 4.84 1h2oA16 GLU 6 HB2 0.03 0.13 0.15 -0.04 2.09 2.36 1h2oA16 GLU 6 HB3 -0.00 -0.04 -0.12 -0.04 1.99 1.78 1h2oA16 GLU 6 HG2 0.03 -0.06 0.12 -0.04 2.34 2.39 1h2oA16 GLU 6 HG3 0.04 0.00 -0.24 -0.04 2.34 2.10 1h2oA16 SER 7 H 0.11 0.78 0.39 -0.55 8.46 9.19 1h2oA16 SER 7 HA 0.10 0.14 0.90 -0.75 4.49 4.88 1h2oA16 SER 7 HB2 0.25 -0.03 0.05 -0.04 3.95 4.17 1h2oA16 SER 7 HB3 0.16 0.01 0.03 -0.04 3.93 4.08 1h2oA16 GLU 8 H 0.15 0.19 0.16 -0.55 8.60 8.55 1h2oA16 GLU 8 HA -0.10 0.25 1.10 -0.75 4.29 4.79 1h2oA16 GLU 8 HB2 0.03 -0.02 0.17 -0.04 2.09 2.22 1h2oA16 GLU 8 HB3 -0.04 0.02 0.03 -0.04 1.99 1.96 1h2oA16 GLU 8 HG2 -0.02 0.08 -0.13 -0.04 2.34 2.23 1h2oA16 GLU 8 HG3 0.04 -0.12 -0.47 -0.04 2.34 1.75 1h2oA16 PHE 9 H -0.81 0.54 0.30 -0.55 8.34 7.81 1h2oA16 PHE 9 HA -0.04 0.16 0.84 -0.75 4.62 4.83 1h2oA16 PHE 9 HB2 -0.05 0.02 0.17 -0.04 3.15 3.24 1h2oA16 PHE 9 HB3 -0.04 0.02 -0.06 -0.04 3.06 2.94 1h2oA16 PHE 9 HD2 -0.12 -0.05 -0.27 -0.04 7.28 6.79 1h2oA16 PHE 9 HE2 -0.54 -0.03 -0.10 -0.04 7.38 6.67 1h2oA16 PHE 9 HZ -1.21 -0.04 -0.14 -0.04 7.32 5.89 1h2oA16 THR 10 H 0.15 0.19 0.21 -0.55 8.28 8.27 1h2oA16 THR 10 HA -0.11 0.22 1.01 -0.75 4.39 4.75 1h2oA16 THR 10 HB -0.02 -0.07 -0.08 -0.04 4.32 4.12 1h2oA16 THR 10 HG23 -0.06 0.04 -0.24 -0.04 1.22 0.92 1h2oA16 SER 11 H -0.02 0.37 0.21 -0.55 8.46 8.47 1h2oA16 SER 11 HA 0.05 0.04 0.67 -0.75 4.49 4.50 1h2oA16 SER 11 HB2 0.06 -0.07 0.07 -0.04 3.95 3.97 1h2oA16 SER 11 HB3 0.08 0.08 -0.34 -0.04 3.93 3.72 1h2oA16 GLU 12 H 0.03 0.18 0.15 -0.55 8.60 8.40 1h2oA16 GLU 12 HA 0.00 -0.08 0.44 -0.75 4.29 3.90 1h2oA16 GLU 12 HB2 0.02 0.02 0.09 -0.04 2.09 2.18 1h2oA16 GLU 12 HB3 0.01 0.07 0.04 -0.04 1.99 2.07 1h2oA16 GLU 12 HG2 0.01 -0.02 0.03 -0.04 2.34 2.31 1h2oA16 GLU 12 HG3 0.02 -0.08 0.10 -0.04 2.34 2.34 1h2oA16 ILE 13 H 0.03 -0.11 -0.31 -0.55 8.25 7.32 1h2oA16 ILE 13 HA 0.03 0.10 0.37 -0.75 4.18 3.93 1h2oA16 ILE 13 HB 0.05 -0.12 0.04 -0.04 1.89 1.82 1h2oA16 ILE 13 HG12 0.08 0.11 0.19 -0.04 1.49 1.82 1h2oA16 ILE 13 HG13 0.05 0.06 -0.02 -0.04 1.21 1.26 1h2oA16 ILE 13 HG23 0.08 0.04 -0.19 -0.04 0.93 0.82 1h2oA16 ILE 13 HD13 0.05 -0.01 -0.04 -0.04 0.88 0.84 1h2oA16 PRO 14 HA -0.04 0.22 0.44 -0.51 4.44 4.54 1h2oA16 PRO 14 HB2 -0.01 -0.12 0.03 -0.04 2.28 2.14 1h2oA16 PRO 14 HB3 -0.01 0.11 0.13 -0.04 2.02 2.21 1h2oA16 PRO 14 HG2 0.06 -0.10 0.08 -0.04 2.03 2.03 1h2oA16 PRO 14 HG3 0.03 0.10 0.07 -0.04 2.03 2.19 1h2oA16 PRO 14 HD2 0.05 0.04 0.16 -0.04 3.68 3.89 1h2oA16 PRO 14 HD3 0.02 0.22 0.18 -0.04 3.65 4.03 1h2oA16 PRO 15 HA -0.03 0.08 0.43 -0.51 4.44 4.41 1h2oA16 PRO 15 HB2 -0.40 -0.00 -0.02 -0.04 2.28 1.82 1h2oA16 PRO 15 HB3 -0.15 0.08 0.11 -0.04 2.02 2.01 1h2oA16 PRO 15 HG2 -0.61 0.01 0.06 -0.04 2.03 1.46 1h2oA16 PRO 15 HG3 -0.24 0.16 0.08 -0.04 2.03 1.99 1h2oA16 PRO 15 HD2 -0.18 0.07 0.24 -0.04 3.68 3.78 1h2oA16 PRO 15 HD3 -0.12 0.28 0.22 -0.04 3.65 3.99 1h2oA16 PRO 16 HA 0.33 0.07 0.43 -0.51 4.44 4.76 1h2oA16 PRO 16 HB2 0.19 0.08 -0.01 -0.04 2.28 2.49 1h2oA16 PRO 16 HB3 0.22 0.07 0.09 -0.04 2.02 2.35 1h2oA16 PRO 16 HG2 0.01 0.06 -0.02 -0.04 2.03 2.04 1h2oA16 PRO 16 HG3 -0.08 0.09 0.05 -0.04 2.03 2.05 1h2oA16 PRO 16 HD2 -0.13 -0.05 -0.08 -0.04 3.68 3.38 1h2oA16 PRO 16 HD3 -0.49 0.20 0.14 -0.04 3.65 3.45 1h2oA16 ARG 17 H 0.08 0.17 -0.56 -0.55 8.46 7.60 1h2oA16 ARG 17 HA 0.32 0.21 0.47 -0.75 4.34 4.58 1h2oA16 ARG 17 HB2 0.15 0.12 0.04 -0.04 1.90 2.16 1h2oA16 ARG 17 HB3 0.28 0.08 -0.07 -0.04 1.80 2.06 1h2oA16 ARG 17 HG2 0.16 0.06 -0.13 -0.04 1.67 1.72 1h2oA16 ARG 17 HG3 0.09 -0.09 -0.05 -0.04 1.67 1.58 1h2oA16 ARG 17 HD2 0.06 -0.03 -0.03 -0.04 3.22 3.18 1h2oA16 ARG 17 HD3 0.07 -0.00 -0.01 -0.04 3.22 3.23 1h2oA16 LEU 18 H 0.13 0.37 -0.14 -0.55 8.37 8.18 1h2oA16 LEU 18 HA 0.13 0.08 0.34 -0.75 4.35 4.14 1h2oA16 LEU 18 HB2 0.09 0.02 -0.05 -0.04 1.64 1.66 1h2oA16 LEU 18 HB3 0.08 0.09 0.09 -0.04 1.64 1.86 1h2oA16 LEU 18 HG 0.01 0.02 -0.10 -0.04 1.64 1.52 1h2oA16 LEU 18 HD13 0.09 0.00 -0.33 -0.04 0.93 0.66 1h2oA16 LEU 18 HD23 -0.13 -0.03 -0.04 -0.04 0.89 0.65 1h2oA16 PHE 19 H 0.26 0.61 -0.25 -0.55 8.34 8.40 1h2oA16 PHE 19 HA 0.13 0.01 0.32 -0.75 4.62 4.32 1h2oA16 PHE 19 HB2 0.20 0.24 0.11 -0.04 3.15 3.66 1h2oA16 PHE 19 HB3 0.22 -0.03 0.13 -0.04 3.06 3.35 1h2oA16 PHE 19 HD2 0.17 0.07 -0.15 -0.04 7.28 7.33 1h2oA16 PHE 19 HE2 0.15 -0.05 -0.42 -0.04 7.38 7.02 1h2oA16 PHE 19 HZ 0.15 -0.12 -0.06 -0.04 7.32 7.25 1h2oA16 LYS 20 H 0.22 0.46 -0.25 -0.55 8.42 8.30 1h2oA16 LYS 20 HA -0.10 -0.09 0.34 -0.75 4.32 3.71 1h2oA16 LYS 20 HB2 0.02 0.22 0.14 -0.04 1.87 2.21 1h2oA16 LYS 20 HB3 -0.08 -0.00 -0.04 -0.04 1.79 1.62 1h2oA16 LYS 20 HG2 0.10 -0.11 0.08 -0.04 1.46 1.49 1h2oA16 LYS 20 HG3 0.26 -0.01 0.15 -0.04 1.46 1.82 1h2oA16 LYS 20 HD2 0.19 0.16 0.07 -0.04 1.69 2.08 1h2oA16 LYS 20 HD3 0.13 -0.04 0.05 -0.04 1.68 1.78 1h2oA16 LYS 20 HE2 0.14 -0.07 0.04 -0.04 2.99 3.05 1h2oA16 LYS 20 HE3 0.23 -0.05 0.07 -0.04 2.99 3.20 1h2oA16 ALA 21 H -0.35 0.34 -0.74 -0.55 8.40 7.11 1h2oA16 ALA 21 HA -0.64 0.05 0.32 -0.75 4.34 3.31 1h2oA16 ALA 21 HB3 -0.54 0.09 -0.03 -0.04 1.41 0.90 1h2oA16 PHE 22 H -0.04 0.64 -0.14 -0.55 8.34 8.25 1h2oA16 PHE 22 HA -0.24 0.00 0.40 -0.75 4.62 4.03 1h2oA16 PHE 22 HB2 -0.08 0.35 0.12 -0.04 3.15 3.49 1h2oA16 PHE 22 HB3 -0.27 -0.06 -0.02 -0.04 3.06 2.66 1h2oA16 PHE 22 HD2 -0.04 0.00 -0.11 -0.04 7.28 7.10 1h2oA16 PHE 22 HE2 0.03 -0.02 -0.09 -0.04 7.38 7.25 1h2oA16 PHE 22 HZ -0.45 -0.02 -0.08 -0.04 7.32 6.74 1h2oA16 VAL 23 H -0.41 0.73 -0.03 -0.55 8.24 7.98 1h2oA16 VAL 23 HA -0.64 0.15 0.81 -0.75 4.13 3.69 1h2oA16 VAL 23 HB -0.76 -0.02 0.03 -0.04 2.12 1.34 1h2oA16 VAL 23 HG13 -0.31 -0.01 -0.04 -0.04 0.97 0.56 1h2oA16 VAL 23 HG23 -0.91 0.02 -0.16 -0.04 0.95 -0.14 1h2oA16 LEU 24 H -0.35 0.20 0.07 -0.55 8.37 7.73 1h2oA16 LEU 24 HA -0.13 0.05 0.54 -0.75 4.35 4.04 1h2oA16 LEU 24 HB2 -0.15 0.07 0.28 -0.04 1.64 1.80 1h2oA16 LEU 24 HB3 -0.07 -0.02 0.14 -0.04 1.64 1.65 1h2oA16 LEU 24 HG -0.07 0.01 0.01 -0.04 1.64 1.55 1h2oA16 LEU 24 HD13 -0.23 -0.02 -0.08 -0.04 0.93 0.56 1h2oA16 LEU 24 HD23 0.04 -0.00 0.03 -0.04 0.89 0.92 1h2oA16 ASP 25 H -0.26 0.04 -0.59 -0.55 8.40 7.04 1h2oA16 ASP 25 HA -0.12 0.07 0.62 -0.75 4.63 4.44 1h2oA16 ASP 25 HB2 -0.34 0.22 -0.24 -0.04 2.71 2.32 1h2oA16 ASP 25 HB3 -0.22 -0.07 0.14 -0.04 2.70 2.51 1h2oA16 ALA 26 H -0.23 0.20 -0.29 -0.55 8.40 7.54 1h2oA16 ALA 26 HA -0.22 0.15 0.63 -0.75 4.34 4.15 1h2oA16 ALA 26 HB3 -0.38 -0.00 0.07 -0.04 1.41 1.06 1h2oA16 ASP 27 H -0.16 0.15 -0.19 -0.55 8.40 7.65 1h2oA16 ASP 27 HA -0.18 0.03 0.37 -0.75 4.63 4.09 1h2oA16 ASP 27 HB2 -0.11 0.02 -0.00 -0.04 2.71 2.58 1h2oA16 ASP 27 HB3 -0.12 0.09 0.05 -0.04 2.70 2.67 1h2oA16 ASN 28 H -0.11 0.15 -0.66 -0.55 8.53 7.36 1h2oA16 ASN 28 HA -0.06 0.20 0.74 -0.75 4.76 4.89 1h2oA16 ASN 28 HB2 -0.00 0.01 0.07 -0.04 2.88 2.92 1h2oA16 ASN 28 HB3 -0.03 -0.03 -0.17 -0.04 2.79 2.52 1h2oA16 ASN 28 HD21 0.10 -0.00 -0.09 -0.04 7.03 7.00 1h2oA16 ASN 28 HD22 0.07 -0.02 -0.08 -0.04 7.74 7.67 1h2oA16 LEU 29 H -0.14 0.15 -0.27 -0.55 8.37 7.57 1h2oA16 LEU 29 HA -0.28 0.13 0.69 -0.75 4.35 4.14 1h2oA16 LEU 29 HB2 -0.17 0.21 0.40 -0.04 1.64 2.04 1h2oA16 LEU 29 HB3 -0.13 -0.10 0.01 -0.04 1.64 1.38 1h2oA16 LEU 29 HG -0.18 -0.03 -0.26 -0.04 1.64 1.13 1h2oA16 LEU 29 HD13 -0.30 -0.03 -0.07 -0.04 0.93 0.49 1h2oA16 LEU 29 HD23 -0.14 -0.06 -0.10 -0.04 0.89 0.55 1h2oA16 VAL 30 H -0.13 0.29 0.10 -0.55 8.24 7.95 1h2oA16 VAL 30 HA -0.07 0.03 0.51 -0.75 4.13 3.85 1h2oA16 VAL 30 HB -0.10 0.01 0.11 -0.04 2.12 2.10 1h2oA16 VAL 30 HG13 -0.09 0.06 -0.14 -0.04 0.97 0.76 1h2oA16 VAL 30 HG23 -0.03 -0.02 0.05 -0.04 0.95 0.92 1h2oA16 PRO 31 HA -0.02 0.19 0.31 -0.51 4.44 4.42 1h2oA16 PRO 31 HB2 -0.02 0.04 0.03 -0.04 2.28 2.29 1h2oA16 PRO 31 HB3 -0.03 0.00 -0.03 -0.04 2.02 1.92 1h2oA16 PRO 31 HG2 -0.06 0.03 -0.16 -0.04 2.03 1.80 1h2oA16 PRO 31 HG3 -0.09 0.33 -0.00 -0.04 2.03 2.23 1h2oA16 PRO 31 HD2 -0.10 -0.06 -0.88 -0.04 3.68 2.60 1h2oA16 PRO 31 HD3 -0.11 0.12 -0.09 -0.04 3.65 3.53 1h2oA16 LYS 32 H -0.06 0.01 -1.04 -0.55 8.42 6.78 1h2oA16 LYS 32 HA 0.02 0.17 0.76 -0.75 4.32 4.53 1h2oA16 LYS 32 HB2 -0.05 0.12 -0.02 -0.04 1.87 1.88 1h2oA16 LYS 32 HB3 0.09 -0.05 -0.00 -0.04 1.79 1.78 1h2oA16 LYS 32 HG2 -0.02 -0.21 -0.70 -0.04 1.46 0.49 1h2oA16 LYS 32 HG3 0.02 0.09 -0.05 -0.04 1.46 1.48 1h2oA16 LYS 32 HD2 0.05 -0.06 -0.00 -0.04 1.69 1.64 1h2oA16 LYS 32 HD3 0.02 0.25 -0.04 -0.04 1.68 1.87 1h2oA16 LYS 32 HE2 0.01 0.00 -0.04 -0.04 2.99 2.92 1h2oA16 LYS 32 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.90 1h2oA16 ILE 33 H -0.07 0.19 0.01 -0.55 8.25 7.82 1h2oA16 ILE 33 HA 0.07 0.10 0.54 -0.75 4.18 4.14 1h2oA16 ILE 33 HB -0.06 -0.05 0.17 -0.04 1.89 1.90 1h2oA16 ILE 33 HG12 -0.05 -0.03 0.03 -0.04 1.49 1.40 1h2oA16 ILE 33 HG13 -0.38 0.18 0.14 -0.04 1.21 1.11 1h2oA16 ILE 33 HG23 0.03 -0.02 -0.19 -0.04 0.93 0.71 1h2oA16 ILE 33 HD13 -0.27 -0.05 -0.12 -0.04 0.88 0.40 1h2oA16 ALA 34 H -0.01 0.28 -0.07 -0.55 8.40 8.05 1h2oA16 ALA 34 HA 0.02 0.17 0.55 -0.75 4.34 4.33 1h2oA16 ALA 34 HB3 0.01 -0.01 -0.00 -0.04 1.41 1.36 1h2oA16 PRO 35 HA 0.01 0.27 0.41 -0.51 4.44 4.62 1h2oA16 PRO 35 HB2 0.01 -0.00 0.03 -0.04 2.28 2.27 1h2oA16 PRO 35 HB3 0.01 0.12 0.05 -0.04 2.02 2.16 1h2oA16 PRO 35 HG2 0.01 -0.01 -0.06 -0.04 2.03 1.93 1h2oA16 PRO 35 HG3 0.02 0.08 -0.03 -0.04 2.03 2.06 1h2oA16 PRO 35 HD2 0.02 0.08 0.09 -0.04 3.68 3.83 1h2oA16 PRO 35 HD3 0.02 0.23 -0.17 -0.04 3.65 3.69 1h2oA16 GLN 36 H 0.01 0.03 -0.70 -0.55 8.47 7.27 1h2oA16 GLN 36 HA 0.01 0.12 0.46 -0.75 4.36 4.20 1h2oA16 GLN 36 HB2 0.00 -0.00 -0.06 -0.04 2.15 2.05 1h2oA16 GLN 36 HB3 0.00 0.00 0.04 -0.04 2.02 2.02 1h2oA16 GLN 36 HG2 0.01 0.03 -0.07 -0.04 2.40 2.32 1h2oA16 GLN 36 HG3 0.01 -0.07 -0.07 -0.04 2.39 2.22 1h2oA16 GLN 36 HE21 0.01 0.00 0.01 -0.04 6.97 6.95 1h2oA16 GLN 36 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 1h2oA16 ALA 37 H 0.02 0.29 -0.30 -0.55 8.40 7.87 1h2oA16 ALA 37 HA 0.01 0.10 0.65 -0.75 4.34 4.34 1h2oA16 ALA 37 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 1h2oA16 ILE 38 H 0.06 0.23 0.07 -0.55 8.25 8.07 1h2oA16 ILE 38 HA 0.29 0.30 1.11 -0.75 4.18 5.13 1h2oA16 ILE 38 HB 0.01 -0.04 0.04 -0.04 1.89 1.87 1h2oA16 ILE 38 HG12 0.01 -0.07 -0.06 -0.04 1.49 1.33 1h2oA16 ILE 38 HG13 0.39 0.11 -0.15 -0.04 1.21 1.52 1h2oA16 ILE 38 HG23 -0.06 0.02 -0.09 -0.04 0.93 0.75 1h2oA16 ILE 38 HD13 0.07 -0.01 -0.15 -0.04 0.88 0.75 1h2oA16 LYS 39 H 0.05 0.54 -0.11 -0.55 8.42 8.34 1h2oA16 LYS 39 HA 0.03 0.15 0.44 -0.75 4.32 4.18 1h2oA16 LYS 39 HB2 -0.01 -0.05 -0.58 -0.04 1.87 1.19 1h2oA16 LYS 39 HB3 0.00 -0.07 -0.26 -0.04 1.79 1.42 1h2oA16 LYS 39 HG2 -0.01 -0.01 -0.08 -0.04 1.46 1.33 1h2oA16 LYS 39 HG3 -0.02 0.03 0.02 -0.04 1.46 1.44 1h2oA16 LYS 39 HD2 -0.12 -0.00 -0.02 -0.04 1.69 1.50 1h2oA16 LYS 39 HD3 -0.16 -0.03 -0.01 -0.04 1.68 1.43 1h2oA16 LYS 39 HE2 -0.42 0.05 -0.07 -0.04 2.99 2.51 1h2oA16 LYS 39 HE3 -0.06 -0.02 -0.15 -0.04 2.99 2.71 1h2oA16 HIS 40 H 0.05 0.18 -0.04 -0.55 8.41 8.05 1h2oA16 HIS 40 HA -0.05 0.13 0.36 -0.75 4.63 4.32 1h2oA16 HIS 40 HB2 -0.02 0.11 0.16 -0.04 3.26 3.47 1h2oA16 HIS 40 HB3 -0.02 -0.10 -0.66 -0.04 3.20 2.37 1h2oA16 HIS 40 HD2 -0.03 0.03 -0.04 -0.04 6.97 6.89 1h2oA16 HIS 40 HE1 -0.08 0.02 -0.11 -0.04 7.75 7.54 1h2oA16 SER 41 H -0.55 0.30 0.15 -0.55 8.46 7.81 1h2oA16 SER 41 HA -0.30 0.16 0.88 -0.75 4.49 4.47 1h2oA16 SER 41 HB2 -0.24 0.13 0.16 -0.04 3.95 3.96 1h2oA16 SER 41 HB3 -0.23 -0.07 -0.09 -0.04 3.93 3.50 1h2oA16 GLU 42 H -0.21 0.37 0.03 -0.55 8.60 8.24 1h2oA16 GLU 42 HA -0.16 0.16 0.90 -0.75 4.29 4.43 1h2oA16 GLU 42 HB2 -0.02 0.04 -0.14 -0.04 2.09 1.93 1h2oA16 GLU 42 HB3 0.17 0.01 0.10 -0.04 1.99 2.23 1h2oA16 GLU 42 HG2 0.01 0.17 -0.33 -0.04 2.34 2.14 1h2oA16 GLU 42 HG3 0.01 0.00 0.01 -0.04 2.34 2.32 1h2oA16 ILE 43 H -0.07 0.16 0.08 -0.55 8.25 7.86 1h2oA16 ILE 43 HA -0.00 -0.09 0.50 -0.75 4.18 3.84 1h2oA16 ILE 43 HB -0.01 0.05 0.08 -0.04 1.89 1.97 1h2oA16 ILE 43 HG12 -0.05 -0.05 -0.04 -0.04 1.49 1.31 1h2oA16 ILE 43 HG13 -0.07 -0.02 0.05 -0.04 1.21 1.13 1h2oA16 ILE 43 HG23 0.04 -0.03 -0.14 -0.04 0.93 0.76 1h2oA16 ILE 43 HD13 -0.03 -0.01 -0.15 -0.04 0.88 0.65 1h2oA16 LEU 44 H 0.10 0.94 0.63 -0.55 8.37 9.49 1h2oA16 LEU 44 HA 0.09 0.18 0.88 -0.75 4.35 4.75 1h2oA16 LEU 44 HB2 0.08 0.01 0.06 -0.04 1.64 1.75 1h2oA16 LEU 44 HB3 0.18 -0.01 0.12 -0.04 1.64 1.89 1h2oA16 LEU 44 HG 0.42 -0.00 0.02 -0.04 1.64 2.04 1h2oA16 LEU 44 HD13 0.07 0.00 0.04 -0.04 0.93 1.00 1h2oA16 LEU 44 HD23 0.14 -0.02 -0.06 -0.04 0.89 0.91 1h2oA16 TRP 45 H 0.27 0.12 0.34 -0.55 7.97 8.15 1h2oA16 TRP 45 HA -0.00 0.27 0.94 -0.75 4.62 5.07 1h2oA16 TRP 45 HB2 0.01 -0.12 0.17 -0.04 3.23 3.25 1h2oA16 TRP 45 HB3 0.01 0.11 0.08 -0.04 3.23 3.39 1h2oA16 TRP 45 HD1 -0.00 -0.03 -0.54 -0.04 7.22 6.60 1h2oA16 TRP 45 HE1 -0.00 -0.00 -0.02 -0.04 10.20 10.13 1h2oA16 TRP 45 HE3 0.01 0.08 0.02 -0.04 7.59 7.66 1h2oA16 TRP 45 HZ2 0.00 -0.01 0.00 -0.04 7.44 7.40 1h2oA16 TRP 45 HZ3 0.01 -0.00 0.02 -0.04 7.13 7.11 1h2oA16 TRP 45 HH2 0.00 -0.01 0.01 -0.04 7.19 7.15 1h2oA16 GLY 46 H -0.03 0.17 0.11 -0.55 8.43 8.13 1h2oA16 GLY 46 HA2 0.10 -0.07 0.30 -0.51 4.01 3.83 1h2oA16 GLY 46 HA3 0.00 0.09 0.29 -0.51 4.01 3.89 1h2oA16 ASP 47 H 0.05 -0.09 0.20 -0.55 8.40 8.01 1h2oA16 ASP 47 HA 0.01 0.22 0.62 -0.75 4.63 4.73 1h2oA16 ASP 47 HB2 0.01 -0.09 -0.18 -0.04 2.71 2.41 1h2oA16 ASP 47 HB3 0.00 0.02 0.14 -0.04 2.70 2.81 1h2oA16 GLY 48 H 0.06 0.08 0.15 -0.55 8.43 8.16 1h2oA16 GLY 48 HA2 0.01 0.28 0.90 -0.51 4.01 4.69 1h2oA16 GLY 48 HA3 0.03 0.00 0.33 -0.51 4.01 3.86 1h2oA16 GLY 49 H 0.05 -0.15 -0.08 -0.55 8.43 7.71 1h2oA16 GLY 49 HA2 0.06 0.05 0.32 -0.51 4.01 3.93 1h2oA16 GLY 49 HA3 0.07 0.12 0.42 -0.51 4.01 4.11 1h2oA16 PRO 50 HA 0.07 0.06 0.14 -0.51 4.44 4.20 1h2oA16 PRO 50 HB2 0.05 0.10 0.00 -0.04 2.28 2.39 1h2oA16 PRO 50 HB3 0.06 0.06 -0.05 -0.04 2.02 2.04 1h2oA16 PRO 50 HG2 0.05 0.04 0.14 -0.04 2.03 2.22 1h2oA16 PRO 50 HG3 0.05 0.03 0.11 -0.04 2.03 2.18 1h2oA16 PRO 50 HD2 0.06 0.07 0.20 -0.04 3.68 3.96 1h2oA16 PRO 50 HD3 0.07 0.11 0.17 -0.04 3.65 3.96 1h2oA16 GLY 51 H 0.07 1.01 0.31 -0.55 8.43 9.28 1h2oA16 GLY 51 HA2 0.12 0.12 0.78 -0.51 4.01 4.52 1h2oA16 GLY 51 HA3 0.06 0.03 0.37 -0.51 4.01 3.95 1h2oA16 THR 52 H 0.12 0.25 -0.35 -0.55 8.28 7.75 1h2oA16 THR 52 HA 0.29 -0.02 0.06 -0.75 4.39 3.96 1h2oA16 THR 52 HB 0.11 0.47 -0.00 -0.04 4.32 4.85 1h2oA16 THR 52 HG23 0.09 0.02 -0.14 -0.04 1.22 1.16 1h2oA16 ILE 53 H 0.26 0.11 0.20 -0.55 8.25 8.27 1h2oA16 ILE 53 HA 0.05 0.39 1.05 -0.75 4.18 4.92 1h2oA16 ILE 53 HB 0.09 -0.10 0.11 -0.04 1.89 1.95 1h2oA16 ILE 53 HG12 -0.19 0.09 -0.24 -0.04 1.49 1.11 1h2oA16 ILE 53 HG13 -0.05 -0.02 -0.33 -0.04 1.21 0.77 1h2oA16 ILE 53 HG23 -0.06 0.02 -0.23 -0.04 0.93 0.63 1h2oA16 ILE 53 HD13 -1.30 0.00 -0.07 -0.04 0.88 -0.53 1h2oA16 LYS 54 H 0.07 0.97 0.35 -0.55 8.42 9.25 1h2oA16 LYS 54 HA -0.00 0.05 0.86 -0.75 4.32 4.47 1h2oA16 LYS 54 HB2 -0.06 -0.03 0.16 -0.04 1.87 1.90 1h2oA16 LYS 54 HB3 -0.11 0.02 -0.08 -0.04 1.79 1.59 1h2oA16 LYS 54 HG2 -0.01 -0.01 -0.17 -0.04 1.46 1.23 1h2oA16 LYS 54 HG3 0.04 0.02 -0.09 -0.04 1.46 1.38 1h2oA16 LYS 54 HD2 -0.07 -0.00 -0.05 -0.04 1.69 1.53 1h2oA16 LYS 54 HD3 -0.13 0.01 -0.07 -0.04 1.68 1.45 1h2oA16 LYS 54 HE2 0.03 -0.08 -0.05 -0.04 2.99 2.85 1h2oA16 LYS 54 HE3 -0.01 0.07 0.01 -0.04 2.99 3.01 1h2oA16 LYS 55 H -0.02 0.50 0.11 -0.55 8.42 8.46 1h2oA16 LYS 55 HA 0.02 0.31 1.02 -0.75 4.32 4.91 1h2oA16 LYS 55 HB2 -0.01 0.14 0.28 -0.04 1.87 2.24 1h2oA16 LYS 55 HB3 -0.08 0.00 0.09 -0.04 1.79 1.76 1h2oA16 LYS 55 HG2 0.01 -0.01 -0.05 -0.04 1.46 1.36 1h2oA16 LYS 55 HG3 0.02 -0.11 -0.14 -0.04 1.46 1.19 1h2oA16 LYS 55 HD2 0.02 -0.03 -0.03 -0.04 1.69 1.61 1h2oA16 LYS 55 HD3 -0.00 0.10 0.00 -0.04 1.68 1.74 1h2oA16 LYS 55 HE2 -0.23 0.01 -0.04 -0.04 2.99 2.69 1h2oA16 LYS 55 HE3 -0.14 -0.03 -0.05 -0.04 2.99 2.74 1h2oA16 ILE 56 H -0.12 0.21 0.12 -0.55 8.25 7.91 1h2oA16 ILE 56 HA -0.18 0.14 0.69 -0.75 4.18 4.09 1h2oA16 ILE 56 HB -0.31 -0.09 0.09 -0.04 1.89 1.54 1h2oA16 ILE 56 HG12 -0.27 0.04 -0.07 -0.04 1.49 1.16 1h2oA16 ILE 56 HG13 -0.29 -0.06 -0.15 -0.04 1.21 0.67 1h2oA16 ILE 56 HG23 -0.23 0.02 -0.05 -0.04 0.93 0.63 1h2oA16 ILE 56 HD13 -0.63 0.00 -0.06 -0.04 0.88 0.14 1h2oA16 THR 57 H -0.13 0.60 0.43 -0.55 8.28 8.63 1h2oA16 THR 57 HA -0.20 0.08 1.06 -0.75 4.39 4.57 1h2oA16 THR 57 HB 0.12 0.04 -0.02 -0.04 4.32 4.42 1h2oA16 THR 57 HG23 0.11 0.02 -0.17 -0.04 1.22 1.13 1h2oA16 PHE 58 H -0.06 0.55 0.40 -0.55 8.34 8.67 1h2oA16 PHE 58 HA 0.01 0.17 1.09 -0.75 4.62 5.14 1h2oA16 PHE 58 HB2 0.03 -0.04 0.20 -0.04 3.15 3.30 1h2oA16 PHE 58 HB3 0.00 0.09 0.09 -0.04 3.06 3.20 1h2oA16 PHE 58 HD2 0.02 0.11 -0.20 -0.04 7.28 7.17 1h2oA16 PHE 58 HE2 -0.01 -0.07 -0.26 -0.04 7.38 6.99 1h2oA16 PHE 58 HZ -0.00 -0.06 -0.16 -0.04 7.32 7.05 1h2oA16 GLY 59 H 0.13 0.27 -0.08 -0.55 8.43 8.20 1h2oA16 GLY 59 HA2 0.01 0.08 0.29 -0.51 4.01 3.88 1h2oA16 GLY 59 HA3 -0.05 0.01 0.50 -0.51 4.01 3.96 1h2oA16 GLU 60 H -0.11 0.23 0.30 -0.55 8.60 8.48 1h2oA16 GLU 60 HA -0.02 0.07 0.73 -0.75 4.29 4.32 1h2oA16 GLU 60 HB2 -0.08 0.04 0.08 -0.04 2.09 2.08 1h2oA16 GLU 60 HB3 -0.01 -0.08 -0.01 -0.04 1.99 1.86 1h2oA16 GLU 60 HG2 0.03 0.06 -0.09 -0.04 2.34 2.29 1h2oA16 GLU 60 HG3 0.07 0.03 -0.78 -0.04 2.34 1.62 1h2oA16 GLY 61 H -0.02 0.04 0.09 -0.55 8.43 8.00 1h2oA16 GLY 61 HA2 -0.01 -0.10 0.43 -0.51 4.01 3.82 1h2oA16 GLY 61 HA3 -0.03 0.12 0.41 -0.51 4.01 4.01 1h2oA16 SER 62 H -0.00 0.07 0.14 -0.55 8.46 8.12 1h2oA16 SER 62 HA 0.00 0.09 0.37 -0.75 4.49 4.20 1h2oA16 SER 62 HB2 0.01 0.02 0.07 -0.04 3.95 4.01 1h2oA16 SER 62 HB3 0.00 -0.01 0.14 -0.04 3.93 4.03 1h2oA16 GLN 63 H 0.01 -0.10 -0.37 -0.55 8.47 7.46 1h2oA16 GLN 63 HA 0.07 0.06 0.51 -0.75 4.36 4.24 1h2oA16 GLN 63 HB2 0.02 -0.06 -0.02 -0.04 2.15 2.05 1h2oA16 GLN 63 HB3 0.04 0.07 -0.01 -0.04 2.02 2.07 1h2oA16 GLN 63 HG2 0.03 0.05 -0.04 -0.04 2.40 2.40 1h2oA16 GLN 63 HG3 0.02 -0.12 -0.02 -0.04 2.39 2.22 1h2oA16 GLN 63 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.93 1h2oA16 GLN 63 HE22 0.01 0.01 -0.00 -0.04 7.69 7.66 1h2oA16 TYR 64 H 0.19 0.08 0.15 -0.55 8.29 8.16 1h2oA16 TYR 64 HA 0.07 0.22 0.68 -0.75 4.56 4.77 1h2oA16 TYR 64 HB2 0.07 0.04 0.08 -0.04 3.06 3.21 1h2oA16 TYR 64 HB3 0.16 -0.06 0.02 -0.04 2.98 3.06 1h2oA16 TYR 64 HD2 0.14 -0.03 -0.12 -0.04 7.15 7.10 1h2oA16 TYR 64 HE2 -0.02 -0.03 -0.06 -0.04 6.85 6.70 1h2oA16 GLY 65 H 0.18 0.30 0.08 -0.55 8.43 8.45 1h2oA16 GLY 65 HA2 0.27 0.05 0.29 -0.51 4.01 4.11 1h2oA16 GLY 65 HA3 0.16 0.11 0.89 -0.51 4.01 4.65 1h2oA16 TYR 66 H -0.25 0.19 0.11 -0.55 8.29 7.79 1h2oA16 TYR 66 HA -0.67 0.16 1.01 -0.75 4.56 4.31 1h2oA16 TYR 66 HB2 -0.14 0.25 0.06 -0.04 3.06 3.20 1h2oA16 TYR 66 HB3 0.14 -0.10 -0.13 -0.04 2.98 2.85 1h2oA16 TYR 66 HD2 -0.15 0.05 -0.34 -0.04 7.15 6.67 1h2oA16 TYR 66 HE2 -0.12 -0.01 -0.13 -0.04 6.85 6.55 1h2oA16 VAL 67 H -0.07 0.97 0.37 -0.55 8.24 8.96 1h2oA16 VAL 67 HA 0.10 0.10 0.62 -0.75 4.13 4.19 1h2oA16 VAL 67 HB 0.34 0.03 0.11 -0.04 2.12 2.55 1h2oA16 VAL 67 HG13 0.36 0.02 -0.22 -0.04 0.97 1.09 1h2oA16 VAL 67 HG23 0.01 -0.00 -0.06 -0.04 0.95 0.86 1h2oA16 LYS 68 H 0.21 0.34 0.18 -0.55 8.42 8.60 1h2oA16 LYS 68 HA 0.11 0.33 0.98 -0.75 4.32 4.98 1h2oA16 LYS 68 HB2 0.09 -0.19 0.24 -0.04 1.87 1.97 1h2oA16 LYS 68 HB3 0.05 0.05 -0.01 -0.04 1.79 1.83 1h2oA16 LYS 68 HG2 0.12 0.18 -0.28 -0.04 1.46 1.44 1h2oA16 LYS 68 HG3 0.23 -0.09 -0.35 -0.04 1.46 1.21 1h2oA16 LYS 68 HD2 0.07 -0.02 -0.07 -0.04 1.69 1.63 1h2oA16 LYS 68 HD3 0.03 0.02 -0.09 -0.04 1.68 1.60 1h2oA16 LYS 68 HE2 -0.03 0.04 -0.12 -0.04 2.99 2.85 1h2oA16 LYS 68 HE3 0.12 -0.01 -0.10 -0.04 2.99 2.96 1h2oA16 HIS 69 H 0.18 0.75 0.32 -0.55 8.41 9.11 1h2oA16 HIS 69 HA 0.13 0.14 0.77 -0.75 4.63 4.92 1h2oA16 HIS 69 HB2 -0.05 0.00 0.18 -0.04 3.26 3.35 1h2oA16 HIS 69 HB3 0.03 0.01 -0.12 -0.04 3.20 3.08 1h2oA16 HIS 69 HD2 0.08 -0.17 -0.45 -0.04 6.97 6.39 1h2oA16 HIS 69 HE1 -0.09 0.02 -0.11 -0.04 7.75 7.53 1h2oA16 LYS 70 H 0.11 1.12 0.45 -0.55 8.42 9.54 1h2oA16 LYS 70 HA 0.04 0.29 1.03 -0.75 4.32 4.92 1h2oA16 LYS 70 HB2 -0.05 -0.05 0.11 -0.04 1.87 1.84 1h2oA16 LYS 70 HB3 0.00 -0.06 0.32 -0.04 1.79 2.02 1h2oA16 LYS 70 HG2 0.00 0.06 -0.20 -0.04 1.46 1.28 1h2oA16 LYS 70 HG3 -0.09 0.08 -0.11 -0.04 1.46 1.30 1h2oA16 LYS 70 HD2 -0.14 -0.03 -0.00 -0.04 1.69 1.48 1h2oA16 LYS 70 HD3 -0.05 -0.05 0.00 -0.04 1.68 1.53 1h2oA16 LYS 70 HE2 -0.05 -0.03 0.01 -0.04 2.99 2.87 1h2oA16 LYS 70 HE3 -0.02 0.00 0.04 -0.04 2.99 2.97 1h2oA16 ILE 71 H 0.10 0.64 0.22 -0.55 8.25 8.66 1h2oA16 ILE 71 HA 0.11 -0.01 0.49 -0.75 4.18 4.02 1h2oA16 ILE 71 HB 0.10 -0.18 0.30 -0.04 1.89 2.07 1h2oA16 ILE 71 HG12 0.11 -0.02 -0.05 -0.04 1.49 1.49 1h2oA16 ILE 71 HG13 0.10 -0.04 -0.07 -0.04 1.21 1.16 1h2oA16 ILE 71 HG23 0.12 -0.01 -0.29 -0.04 0.93 0.72 1h2oA16 ILE 71 HD13 0.22 0.01 -0.02 -0.04 0.88 1.05 1h2oA16 ASP 72 H 0.01 0.65 0.75 -0.55 8.40 9.27 1h2oA16 ASP 72 HA 0.02 0.11 0.84 -0.75 4.63 4.84 1h2oA16 ASP 72 HB2 -0.03 0.05 -0.41 -0.04 2.71 2.28 1h2oA16 ASP 72 HB3 -0.01 -0.02 -0.05 -0.04 2.70 2.58 1h2oA16 SER 73 H -0.01 0.60 0.43 -0.55 8.46 8.92 1h2oA16 SER 73 HA 0.06 0.05 0.49 -0.75 4.49 4.34 1h2oA16 SER 73 HB2 0.05 -0.00 0.06 -0.04 3.95 4.02 1h2oA16 SER 73 HB3 0.03 0.25 -0.11 -0.04 3.93 4.06 1h2oA16 ILE 74 H 0.11 0.23 0.22 -0.55 8.25 8.26 1h2oA16 ILE 74 HA 0.32 0.23 0.93 -0.75 4.18 4.90 1h2oA16 ILE 74 HB 0.17 -0.02 0.02 -0.04 1.89 2.02 1h2oA16 ILE 74 HG12 0.46 0.01 0.10 -0.04 1.49 2.02 1h2oA16 ILE 74 HG13 0.38 0.11 -0.17 -0.04 1.21 1.50 1h2oA16 ILE 74 HG23 0.30 -0.03 -0.12 -0.04 0.93 1.04 1h2oA16 ILE 74 HD13 0.21 0.00 -0.06 -0.04 0.88 0.99 1h2oA16 ASP 75 H 0.42 0.65 0.20 -0.55 8.40 9.12 1h2oA16 ASP 75 HA 0.05 0.22 0.94 -0.75 4.63 5.08 1h2oA16 ASP 75 HB2 0.08 0.10 0.06 -0.04 2.71 2.90 1h2oA16 ASP 75 HB3 -0.07 -0.20 0.21 -0.04 2.70 2.60 1h2oA16 LYS 76 H 0.09 0.28 0.03 -0.55 8.42 8.26 1h2oA16 LYS 76 HA 0.04 0.09 0.41 -0.75 4.32 4.11 1h2oA16 LYS 76 HB2 0.16 0.01 0.11 -0.04 1.87 2.11 1h2oA16 LYS 76 HB3 0.01 0.03 0.04 -0.04 1.79 1.82 1h2oA16 LYS 76 HG2 -0.00 0.04 0.06 -0.04 1.46 1.52 1h2oA16 LYS 76 HG3 0.23 -0.00 0.09 -0.04 1.46 1.73 1h2oA16 LYS 76 HD2 0.09 -0.00 0.02 -0.04 1.69 1.75 1h2oA16 LYS 76 HD3 0.04 0.00 -0.01 -0.04 1.68 1.68 1h2oA16 LYS 76 HE2 0.07 0.02 0.02 -0.04 2.99 3.05 1h2oA16 LYS 76 HE3 0.12 0.01 0.03 -0.04 2.99 3.11 1h2oA16 GLU 77 H -0.16 -0.05 -0.46 -0.55 8.60 7.39 1h2oA16 GLU 77 HA -0.30 0.20 0.66 -0.75 4.29 4.11 1h2oA16 GLU 77 HB2 -0.10 -0.00 0.01 -0.04 2.09 1.95 1h2oA16 GLU 77 HB3 -0.09 0.06 0.06 -0.04 1.99 1.98 1h2oA16 GLU 77 HG2 -0.07 0.06 -0.10 -0.04 2.34 2.19 1h2oA16 GLU 77 HG3 -0.06 -0.14 0.03 -0.04 2.34 2.13 1h2oA16 ASN 78 H -0.24 -0.07 -0.10 -0.55 8.53 7.57 1h2oA16 ASN 78 HA -0.08 0.22 0.75 -0.75 4.76 4.89 1h2oA16 ASN 78 HB2 -0.06 -0.05 0.01 -0.04 2.88 2.74 1h2oA16 ASN 78 HB3 -0.03 0.06 0.10 -0.04 2.79 2.88 1h2oA16 ASN 78 HD21 -0.03 -0.01 -0.06 -0.04 7.03 6.89 1h2oA16 ASN 78 HD22 -0.03 0.07 -0.04 -0.04 7.74 7.70 1h2oA16 TYR 79 H -0.70 0.23 -0.13 -0.55 8.29 7.14 1h2oA16 TYR 79 HA -1.60 -0.03 0.28 -0.75 4.56 2.46 1h2oA16 TYR 79 HB2 -0.21 0.38 -0.11 -0.04 3.06 3.07 1h2oA16 TYR 79 HB3 -0.31 -0.09 0.13 -0.04 2.98 2.67 1h2oA16 TYR 79 HD2 -0.29 0.01 -0.23 -0.04 7.15 6.61 1h2oA16 TYR 79 HE2 -0.01 -0.02 0.00 -0.04 6.85 6.78 1h2oA16 SER 80 H -0.22 0.14 0.13 -0.55 8.46 7.97 1h2oA16 SER 80 HA 0.23 0.19 1.03 -0.75 4.49 5.19 1h2oA16 SER 80 HB2 0.12 -0.12 -0.06 -0.04 3.95 3.85 1h2oA16 SER 80 HB3 0.12 0.15 0.17 -0.04 3.93 4.34 1h2oA16 TYR 81 H 0.41 1.06 0.41 -0.55 8.29 9.62 1h2oA16 TYR 81 HA 0.30 0.11 0.99 -0.75 4.56 5.20 1h2oA16 TYR 81 HB2 0.39 0.00 -0.26 -0.04 3.06 3.15 1h2oA16 TYR 81 HB3 0.41 -0.02 0.02 -0.04 2.98 3.35 1h2oA16 TYR 81 HD2 0.26 -0.01 -0.02 -0.04 7.15 7.33 1h2oA16 TYR 81 HE2 -0.45 0.01 -0.09 -0.04 6.85 6.29 1h2oA16 SER 82 H -0.24 0.56 0.40 -0.55 8.46 8.64 1h2oA16 SER 82 HA -0.12 0.26 1.12 -0.75 4.49 4.99 1h2oA16 SER 82 HB2 -0.02 -0.12 0.16 -0.04 3.95 3.93 1h2oA16 SER 82 HB3 -0.03 0.09 0.15 -0.04 3.93 4.11 1h2oA16 TYR 83 H -0.54 0.73 0.45 -0.55 8.29 8.37 1h2oA16 TYR 83 HA -0.08 0.04 0.98 -0.75 4.56 4.73 1h2oA16 TYR 83 HB2 0.01 0.01 -0.22 -0.04 3.06 2.82 1h2oA16 TYR 83 HB3 -0.26 -0.01 -0.20 -0.04 2.98 2.47 1h2oA16 TYR 83 HD2 -0.53 -0.06 -0.37 -0.04 7.15 6.14 1h2oA16 TYR 83 HE2 -0.09 0.02 -0.19 -0.04 6.85 6.55 1h2oA16 THR 84 H 0.13 0.88 0.40 -0.55 8.28 9.14 1h2oA16 THR 84 HA 0.00 0.13 1.20 -0.75 4.39 4.97 1h2oA16 THR 84 HB -0.01 -0.03 0.23 -0.04 4.32 4.48 1h2oA16 THR 84 HG23 -0.05 -0.01 -0.01 -0.04 1.22 1.11 1h2oA16 LEU 85 H 0.06 0.26 0.14 -0.55 8.37 8.29 1h2oA16 LEU 85 HA -0.03 0.18 1.00 -0.75 4.35 4.75 1h2oA16 LEU 85 HB2 -0.40 -0.05 -0.03 -0.04 1.64 1.12 1h2oA16 LEU 85 HB3 0.07 -0.02 0.10 -0.04 1.64 1.74 1h2oA16 LEU 85 HG 0.05 0.06 -0.30 -0.04 1.64 1.41 1h2oA16 LEU 85 HD13 0.19 -0.15 0.03 -0.04 0.93 0.96 1h2oA16 LEU 85 HD23 0.22 -0.04 -0.08 -0.04 0.89 0.95 1h2oA16 ILE 86 H 0.03 0.41 0.44 -0.55 8.25 8.58 1h2oA16 ILE 86 HA -0.02 0.21 0.96 -0.75 4.18 4.58 1h2oA16 ILE 86 HB -0.04 0.00 0.08 -0.04 1.89 1.89 1h2oA16 ILE 86 HG12 0.01 0.05 0.28 -0.04 1.49 1.78 1h2oA16 ILE 86 HG13 -0.00 0.01 -0.16 -0.04 1.21 1.02 1h2oA16 ILE 86 HG23 -0.06 0.03 -0.06 -0.04 0.93 0.79 1h2oA16 ILE 86 HD13 -0.10 -0.00 -0.02 -0.04 0.88 0.72 1h2oA16 GLU 87 H 0.06 0.03 0.32 -0.55 8.60 8.46 1h2oA16 GLU 87 HA 0.01 0.27 0.92 -0.75 4.29 4.74 1h2oA16 GLU 87 HB2 0.06 0.04 -0.02 -0.04 2.09 2.12 1h2oA16 GLU 87 HB3 0.11 -0.12 0.06 -0.04 1.99 2.00 1h2oA16 GLU 87 HG2 -0.07 -0.00 -0.03 -0.04 2.34 2.20 1h2oA16 GLU 87 HG3 0.01 0.06 0.07 -0.04 2.34 2.43 1h2oA16 GLY 88 H -0.03 0.21 0.07 -0.55 8.43 8.13 1h2oA16 GLY 88 HA2 0.08 0.11 0.56 -0.51 4.01 4.25 1h2oA16 GLY 88 HA3 0.01 0.21 0.47 -0.51 4.01 4.19 1h2oA16 ASP 89 H -0.00 0.29 0.16 -0.55 8.40 8.29 1h2oA16 ASP 89 HA -0.03 0.10 0.43 -0.75 4.63 4.37 1h2oA16 ASP 89 HB2 0.02 -0.00 0.12 -0.04 2.71 2.81 1h2oA16 ASP 89 HB3 -0.01 0.03 0.05 -0.04 2.70 2.74 1h2oA16 ALA 90 H 0.04 0.03 -0.52 -0.55 8.40 7.40 1h2oA16 ALA 90 HA -0.01 0.09 0.39 -0.75 4.34 4.05 1h2oA16 ALA 90 HB3 0.12 0.01 -0.05 -0.04 1.41 1.45 1h2oA16 LEU 91 H 0.01 0.43 -0.45 -0.55 8.37 7.81 1h2oA16 LEU 91 HA -0.04 -0.05 0.28 -0.75 4.35 3.80 1h2oA16 LEU 91 HB2 -0.01 0.06 0.03 -0.04 1.64 1.68 1h2oA16 LEU 91 HB3 -0.02 0.14 -0.13 -0.04 1.64 1.58 1h2oA16 LEU 91 HG 0.01 -0.18 -0.13 -0.04 1.64 1.29 1h2oA16 LEU 91 HD13 0.00 -0.01 -0.39 -0.04 0.93 0.49 1h2oA16 LEU 91 HD23 -0.07 -0.03 -0.28 -0.04 0.89 0.47 1h2oA16 GLY 92 H -0.03 0.16 -0.42 -0.55 8.43 7.60 1h2oA16 GLY 92 HA2 -0.05 -0.02 0.29 -0.51 4.01 3.72 1h2oA16 GLY 92 HA3 -0.04 0.04 0.31 -0.51 4.01 3.82 1h2oA16 ASP 93 H -0.02 0.10 0.14 -0.55 8.40 8.07 1h2oA16 ASP 93 HA -0.00 0.18 0.51 -0.75 4.63 4.56 1h2oA16 ASP 93 HB2 0.00 0.04 0.17 -0.04 2.71 2.87 1h2oA16 ASP 93 HB3 -0.01 -0.03 0.10 -0.04 2.70 2.73 1h2oA16 THR 94 H -0.01 0.04 -0.52 -0.55 8.28 7.24 1h2oA16 THR 94 HA 0.03 0.15 0.74 -0.75 4.39 4.55 1h2oA16 THR 94 HB 0.02 -0.04 -0.14 -0.04 4.32 4.12 1h2oA16 THR 94 HG23 -0.00 -0.02 -0.10 -0.04 1.22 1.05 1h2oA16 LEU 95 H 0.01 0.44 0.07 -0.55 8.37 8.35 1h2oA16 LEU 95 HA 0.06 0.06 0.63 -0.75 4.35 4.34 1h2oA16 LEU 95 HB2 -0.03 0.27 0.17 -0.04 1.64 2.01 1h2oA16 LEU 95 HB3 -0.08 -0.06 -0.08 -0.04 1.64 1.38 1h2oA16 LEU 95 HG 0.04 -0.11 -0.27 -0.04 1.64 1.27 1h2oA16 LEU 95 HD13 0.03 -0.00 -0.09 -0.04 0.93 0.83 1h2oA16 LEU 95 HD23 0.09 -0.02 -0.29 -0.04 0.89 0.64 1h2oA16 GLU 96 H 0.06 0.42 0.08 -0.55 8.60 8.61 1h2oA16 GLU 96 HA 0.01 0.18 0.80 -0.75 4.29 4.52 1h2oA16 GLU 96 HB2 0.03 0.03 -0.22 -0.04 2.09 1.89 1h2oA16 GLU 96 HB3 0.05 0.08 0.08 -0.04 1.99 2.16 1h2oA16 GLU 96 HG2 -0.01 0.03 -0.16 -0.04 2.34 2.17 1h2oA16 GLU 96 HG3 0.00 0.00 -0.01 -0.04 2.34 2.29 1h2oA16 LYS 97 H 0.06 0.19 0.21 -0.55 8.42 8.32 1h2oA16 LYS 97 HA -0.04 0.14 0.68 -0.75 4.32 4.35 1h2oA16 LYS 97 HB2 -0.09 -0.03 0.21 -0.04 1.87 1.92 1h2oA16 LYS 97 HB3 -0.34 0.02 0.02 -0.04 1.79 1.45 1h2oA16 LYS 97 HG2 -0.09 0.04 0.04 -0.04 1.46 1.41 1h2oA16 LYS 97 HG3 -0.05 -0.02 0.03 -0.04 1.46 1.38 1h2oA16 LYS 97 HD2 -0.19 -0.01 0.02 -0.04 1.69 1.47 1h2oA16 LYS 97 HD3 -0.17 0.00 0.00 -0.04 1.68 1.48 1h2oA16 LYS 97 HE2 -0.05 0.00 -0.00 -0.04 2.99 2.90 1h2oA16 LYS 97 HE3 -0.07 -0.01 -0.00 -0.04 2.99 2.86 1h2oA16 ILE 98 H -0.01 0.47 0.38 -0.55 8.25 8.53 1h2oA16 ILE 98 HA 0.14 0.23 1.17 -0.75 4.18 4.96 1h2oA16 ILE 98 HB 0.01 0.23 0.29 -0.04 1.89 2.38 1h2oA16 ILE 98 HG12 -0.08 0.17 -0.39 -0.04 1.49 1.16 1h2oA16 ILE 98 HG13 -0.16 -0.08 -0.15 -0.04 1.21 0.78 1h2oA16 ILE 98 HG23 -0.01 -0.04 -0.11 -0.04 0.93 0.73 1h2oA16 ILE 98 HD13 -0.38 0.01 -0.01 -0.04 0.88 0.47 1h2oA16 SER 99 H 0.04 0.62 0.41 -0.55 8.46 8.99 1h2oA16 SER 99 HA -0.02 0.18 1.17 -0.75 4.49 5.06 1h2oA16 SER 99 HB2 0.36 0.04 0.16 -0.04 3.95 4.48 1h2oA16 SER 99 HB3 0.20 0.01 0.02 -0.04 3.93 4.11 1h2oA16 TYR 100 H -0.19 0.98 0.56 -0.55 8.29 9.08 1h2oA16 TYR 100 HA -0.20 0.18 1.21 -0.75 4.56 5.00 1h2oA16 TYR 100 HB2 -1.51 0.07 0.09 -0.04 3.06 1.67 1h2oA16 TYR 100 HB3 -1.42 -0.01 -0.02 -0.04 2.98 1.49 1h2oA16 TYR 100 HD2 -0.07 -0.01 -0.13 -0.04 7.15 6.90 1h2oA16 TYR 100 HE2 0.09 0.00 -0.11 -0.04 6.85 6.79 1h2oA16 GLU 101 H 0.02 1.00 0.52 -0.55 8.60 9.60 1h2oA16 GLU 101 HA 0.02 0.12 1.17 -0.75 4.29 4.84 1h2oA16 GLU 101 HB2 0.06 -0.04 -0.16 -0.04 2.09 1.92 1h2oA16 GLU 101 HB3 0.07 -0.00 0.14 -0.04 1.99 2.16 1h2oA16 GLU 101 HG2 0.09 0.04 -0.19 -0.04 2.34 2.23 1h2oA16 GLU 101 HG3 0.06 -0.02 0.01 -0.04 2.34 2.35 1h2oA16 THR 102 H 0.21 0.98 0.52 -0.55 8.28 9.44 1h2oA16 THR 102 HA 0.20 0.24 1.21 -0.75 4.39 5.29 1h2oA16 THR 102 HB 0.55 -0.06 0.13 -0.04 4.32 4.90 1h2oA16 THR 102 HG23 0.38 0.01 -0.11 -0.04 1.22 1.45 1h2oA16 LYS 103 H 0.08 1.04 0.48 -0.55 8.42 9.47 1h2oA16 LYS 103 HA 0.13 0.05 1.06 -0.75 4.32 4.80 1h2oA16 LYS 103 HB2 0.06 -0.05 -0.13 -0.04 1.87 1.70 1h2oA16 LYS 103 HB3 0.01 -0.04 0.01 -0.04 1.79 1.73 1h2oA16 LYS 103 HG2 0.04 0.16 0.06 -0.04 1.46 1.67 1h2oA16 LYS 103 HG3 0.06 -0.07 -0.02 -0.04 1.46 1.39 1h2oA16 LYS 103 HD2 0.02 -0.05 -0.07 -0.04 1.69 1.55 1h2oA16 LYS 103 HD3 0.01 -0.01 -0.06 -0.04 1.68 1.58 1h2oA16 LYS 103 HE2 0.01 0.16 0.01 -0.04 2.99 3.13 1h2oA16 LYS 103 HE3 0.02 -0.08 -0.03 -0.04 2.99 2.85 1h2oA16 LEU 104 H 0.04 0.57 0.37 -0.55 8.37 8.81 1h2oA16 LEU 104 HA -0.08 0.11 1.13 -0.75 4.35 4.76 1h2oA16 LEU 104 HB2 0.02 0.04 0.25 -0.04 1.64 1.92 1h2oA16 LEU 104 HB3 -0.07 -0.03 0.16 -0.04 1.64 1.65 1h2oA16 LEU 104 HG 0.15 -0.11 -0.15 -0.04 1.64 1.49 1h2oA16 LEU 104 HD13 0.22 -0.07 -0.09 -0.04 0.93 0.95 1h2oA16 LEU 104 HD23 0.04 -0.01 -0.08 -0.04 0.89 0.80 1h2oA16 VAL 105 H -0.10 0.85 0.43 -0.55 8.24 8.86 1h2oA16 VAL 105 HA -0.03 0.16 0.71 -0.75 4.13 4.21 1h2oA16 VAL 105 HB -0.07 -0.08 -0.01 -0.04 2.12 1.93 1h2oA16 VAL 105 HG13 -0.03 0.03 0.14 -0.04 0.97 1.07 1h2oA16 VAL 105 HG23 -0.06 0.06 -0.46 -0.04 0.95 0.46 1h2oA16 ALA 106 H -0.04 0.19 0.23 -0.55 8.40 8.23 1h2oA16 ALA 106 HA -0.06 0.24 1.13 -0.75 4.34 4.90 1h2oA16 ALA 106 HB3 -0.04 0.04 0.07 -0.04 1.41 1.44 1h2oA16 SER 107 H -0.04 0.42 0.00 -0.55 8.46 8.30 1h2oA16 SER 107 HA -0.03 0.26 0.85 -0.75 4.49 4.82 1h2oA16 SER 107 HB2 -0.02 0.07 0.02 -0.04 3.95 3.97 1h2oA16 SER 107 HB3 -0.04 -0.01 -0.24 -0.04 3.93 3.61 1h2oA16 PRO 108 HA -0.01 0.16 0.39 -0.51 4.44 4.47 1h2oA16 PRO 108 HB2 -0.01 0.05 0.06 -0.04 2.28 2.34 1h2oA16 PRO 108 HB3 -0.01 0.05 0.10 -0.04 2.02 2.11 1h2oA16 PRO 108 HG2 -0.01 0.03 -0.02 -0.04 2.03 2.00 1h2oA16 PRO 108 HG3 -0.01 0.06 0.05 -0.04 2.03 2.09 1h2oA16 PRO 108 HD2 -0.02 0.05 0.17 -0.04 3.68 3.84 1h2oA16 PRO 108 HD3 -0.02 0.20 0.18 -0.04 3.65 3.97 1h2oA16 SER 109 H -0.01 -0.07 -0.65 -0.55 8.46 7.18 1h2oA16 SER 109 HA -0.01 0.21 0.69 -0.75 4.49 4.63 1h2oA16 SER 109 HB2 -0.01 0.01 -0.03 -0.04 3.95 3.89 1h2oA16 SER 109 HB3 -0.01 -0.11 -0.03 -0.04 3.93 3.74 1h2oA16 GLY 110 H -0.01 0.11 -0.22 -0.55 8.43 7.76 1h2oA16 GLY 110 HA2 -0.01 0.20 0.88 -0.51 4.01 4.57 1h2oA16 GLY 110 HA3 -0.01 0.04 0.35 -0.51 4.01 3.88 1h2oA16 GLY 111 H -0.01 -0.05 -0.24 -0.55 8.43 7.58 1h2oA16 GLY 111 HA2 -0.01 -0.18 0.19 -0.51 4.01 3.50 1h2oA16 GLY 111 HA3 -0.01 0.33 0.43 -0.51 4.01 4.25 1h2oA16 SER 112 H -0.03 0.32 0.19 -0.55 8.46 8.40 1h2oA16 SER 112 HA -0.06 -0.08 0.93 -0.75 4.49 4.53 1h2oA16 SER 112 HB2 -0.11 0.18 0.27 -0.04 3.95 4.26 1h2oA16 SER 112 HB3 -0.07 0.06 -0.16 -0.04 3.93 3.72 1h2oA16 ILE 113 H -0.08 0.11 -0.36 -0.55 8.25 7.36 1h2oA16 ILE 113 HA -0.15 0.08 0.74 -0.75 4.18 4.09 1h2oA16 ILE 113 HB -0.10 -0.05 -0.09 -0.04 1.89 1.61 1h2oA16 ILE 113 HG12 -0.07 -0.01 -0.16 -0.04 1.49 1.21 1h2oA16 ILE 113 HG13 -0.06 -0.18 -0.40 -0.04 1.21 0.52 1h2oA16 ILE 113 HG23 -0.15 0.03 -0.06 -0.04 0.93 0.70 1h2oA16 ILE 113 HD13 -0.05 0.04 -0.09 -0.04 0.88 0.73 1h2oA16 ILE 114 H -0.52 0.85 0.36 -0.55 8.25 8.40 1h2oA16 ILE 114 HA -0.30 0.23 1.13 -0.75 4.18 4.49 1h2oA16 ILE 114 HB -1.76 -0.09 0.07 -0.04 1.89 0.07 1h2oA16 ILE 114 HG12 -0.15 0.00 -0.16 -0.04 1.49 1.14 1h2oA16 ILE 114 HG13 -0.24 -0.04 -0.89 -0.04 1.21 -0.00 1h2oA16 ILE 114 HG23 -0.35 0.01 -0.14 -0.04 0.93 0.41 1h2oA16 ILE 114 HD13 0.00 -0.01 -0.23 -0.04 0.88 0.60 1h2oA16 LYS 115 H -0.19 0.81 0.35 -0.55 8.42 8.83 1h2oA16 LYS 115 HA -0.19 0.13 0.96 -0.75 4.32 4.46 1h2oA16 LYS 115 HB2 -0.09 -0.02 0.05 -0.04 1.87 1.77 1h2oA16 LYS 115 HB3 -0.03 -0.06 0.15 -0.04 1.79 1.80 1h2oA16 LYS 115 HG2 -0.01 0.05 -0.06 -0.04 1.46 1.41 1h2oA16 LYS 115 HG3 -0.06 -0.02 0.04 -0.04 1.46 1.38 1h2oA16 LYS 115 HD2 -0.01 -0.01 -0.06 -0.04 1.69 1.56 1h2oA16 LYS 115 HD3 -0.03 -0.01 -0.06 -0.04 1.68 1.54 1h2oA16 LYS 115 HE2 -0.01 0.00 -0.07 -0.04 2.99 2.88 1h2oA16 LYS 115 HE3 0.01 0.00 -0.12 -0.04 2.99 2.84 1h2oA16 SER 116 H 0.05 0.73 0.50 -0.55 8.46 9.20 1h2oA16 SER 116 HA 0.18 0.18 1.19 -0.75 4.49 5.29 1h2oA16 SER 116 HB2 0.41 0.03 0.02 -0.04 3.95 4.37 1h2oA16 SER 116 HB3 0.29 -0.09 0.06 -0.04 3.93 4.15 1h2oA16 THR 117 H 0.15 0.81 0.49 -0.55 8.28 9.18 1h2oA16 THR 117 HA -0.03 0.12 1.03 -0.75 4.39 4.75 1h2oA16 THR 117 HB 0.03 -0.02 0.10 -0.04 4.32 4.39 1h2oA16 THR 117 HG23 -0.09 -0.01 -0.13 -0.04 1.22 0.95 1h2oA16 SER 118 H -0.24 1.09 0.50 -0.55 8.46 9.26 1h2oA16 SER 118 HA -0.47 0.27 1.23 -0.75 4.49 4.77 1h2oA16 SER 118 HB2 0.03 -0.05 -0.07 -0.04 3.95 3.83 1h2oA16 SER 118 HB3 -0.13 -0.05 0.08 -0.04 3.93 3.79 1h2oA16 HIS 119 H -0.30 0.76 0.44 -0.55 8.41 8.76 1h2oA16 HIS 119 HA -0.29 0.20 0.99 -0.75 4.63 4.78 1h2oA16 HIS 119 HB2 -0.07 -0.12 0.20 -0.04 3.26 3.24 1h2oA16 HIS 119 HB3 -0.28 0.13 0.04 -0.04 3.20 3.05 1h2oA16 HIS 119 HD2 -0.07 -0.02 -0.22 -0.04 6.97 6.60 1h2oA16 HIS 119 HE1 -0.09 -0.02 -0.13 -0.04 7.75 7.47 1h2oA16 TYR 120 H -0.06 0.16 0.05 -0.55 8.29 7.89 1h2oA16 TYR 120 HA -0.00 0.17 0.80 -0.75 4.56 4.77 1h2oA16 TYR 120 HB2 0.06 -0.10 0.19 -0.04 3.06 3.17 1h2oA16 TYR 120 HB3 0.01 0.06 -0.05 -0.04 2.98 2.97 1h2oA16 TYR 120 HD2 -0.08 -0.06 -0.47 -0.04 7.15 6.50 1h2oA16 TYR 120 HE2 -0.45 -0.01 -0.16 -0.04 6.85 6.19 1h2oA16 HIS 121 H 0.24 0.71 0.35 -0.55 8.41 9.16 1h2oA16 HIS 121 HA 0.12 0.04 0.78 -0.75 4.63 4.81 1h2oA16 HIS 121 HB2 0.02 0.01 0.41 -0.04 3.26 3.67 1h2oA16 HIS 121 HB3 0.03 0.02 0.10 -0.04 3.20 3.31 1h2oA16 HIS 121 HD2 0.02 0.16 -0.14 -0.04 6.97 6.96 1h2oA16 HIS 121 HE1 -0.06 0.00 -0.06 -0.04 7.75 7.59 1h2oA16 THR 122 H 0.23 0.27 0.07 -0.55 8.28 8.30 1h2oA16 THR 122 HA 0.12 0.14 0.63 -0.75 4.39 4.52 1h2oA16 THR 122 HB 0.16 -0.00 -0.05 -0.04 4.32 4.39 1h2oA16 THR 122 HG23 0.25 0.01 -0.17 -0.04 1.22 1.27 1h2oA16 LYS 123 H 0.07 0.44 0.01 -0.55 8.42 8.39 1h2oA16 LYS 123 HA 0.05 0.12 0.87 -0.75 4.32 4.61 1h2oA16 LYS 123 HB2 0.04 -0.02 -0.15 -0.04 1.87 1.70 1h2oA16 LYS 123 HB3 0.03 0.09 -0.00 -0.04 1.79 1.87 1h2oA16 LYS 123 HG2 0.02 -0.01 -0.29 -0.04 1.46 1.14 1h2oA16 LYS 123 HG3 0.02 -0.03 -0.03 -0.04 1.46 1.38 1h2oA16 LYS 123 HD2 0.01 -0.00 -0.05 -0.04 1.69 1.61 1h2oA16 LYS 123 HD3 0.01 0.03 -0.05 -0.04 1.68 1.63 1h2oA16 LYS 123 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.91 1h2oA16 LYS 123 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.88 1h2oA16 GLY 124 H 0.04 0.18 0.09 -0.55 8.43 8.19 1h2oA16 GLY 124 HA2 0.03 0.14 0.77 -0.51 4.01 4.43 1h2oA16 GLY 124 HA3 0.02 0.00 0.32 -0.51 4.01 3.84 1h2oA16 ASN 125 H 0.03 0.17 0.08 -0.55 8.53 8.26 1h2oA16 ASN 125 HA 0.04 0.21 0.86 -0.75 4.76 5.12 1h2oA16 ASN 125 HB2 0.02 -0.04 0.03 -0.04 2.88 2.85 1h2oA16 ASN 125 HB3 0.03 -0.01 0.25 -0.04 2.79 3.02 1h2oA16 ASN 125 HD21 0.02 -0.02 0.06 -0.04 7.03 7.05 1h2oA16 ASN 125 HD22 0.02 -0.01 -0.00 -0.04 7.74 7.70 1h2oA16 VAL 126 H 0.08 0.31 -0.16 -0.55 8.24 7.92 1h2oA16 VAL 126 HA 0.06 0.13 0.84 -0.75 4.13 4.40 1h2oA16 VAL 126 HB 0.04 -0.09 0.08 -0.04 2.12 2.12 1h2oA16 VAL 126 HG13 0.03 -0.01 -0.29 -0.04 0.97 0.67 1h2oA16 VAL 126 HG23 0.08 0.01 -0.07 -0.04 0.95 0.94 1h2oA16 GLU 127 H 0.06 0.19 0.17 -0.55 8.60 8.48 1h2oA16 GLU 127 HA 0.29 0.19 0.81 -0.75 4.29 4.82 1h2oA16 GLU 127 HB2 0.10 -0.03 0.01 -0.04 2.09 2.13 1h2oA16 GLU 127 HB3 0.26 0.00 0.08 -0.04 1.99 2.29 1h2oA16 GLU 127 HG2 0.24 0.16 -0.17 -0.04 2.34 2.53 1h2oA16 GLU 127 HG3 0.12 -0.15 -0.75 -0.04 2.34 1.52 1h2oA16 ILE 128 H -0.56 0.13 0.11 -0.55 8.25 7.38 1h2oA16 ILE 128 HA -0.05 0.13 0.54 -0.75 4.18 4.05 1h2oA16 ILE 128 HB -0.62 0.02 0.06 -0.04 1.89 1.30 1h2oA16 ILE 128 HG12 0.18 0.01 -0.05 -0.04 1.49 1.59 1h2oA16 ILE 128 HG13 -0.13 0.06 -0.17 -0.04 1.21 0.93 1h2oA16 ILE 128 HG23 -0.06 0.00 -0.02 -0.04 0.93 0.82 1h2oA16 ILE 128 HD13 -1.37 0.02 -0.02 -0.04 0.88 -0.53 1h2oA16 LYS 129 H 0.04 0.13 0.19 -0.55 8.42 8.22 1h2oA16 LYS 129 HA 0.01 0.29 0.93 -0.75 4.32 4.78 1h2oA16 LYS 129 HB2 -0.00 0.03 0.14 -0.04 1.87 2.00 1h2oA16 LYS 129 HB3 -0.00 -0.14 0.05 -0.04 1.79 1.66 1h2oA16 LYS 129 HG2 0.00 0.02 0.05 -0.04 1.46 1.50 1h2oA16 LYS 129 HG3 -0.00 0.14 -0.22 -0.04 1.46 1.34 1h2oA16 LYS 129 HD2 -0.03 -0.04 0.01 -0.04 1.69 1.59 1h2oA16 LYS 129 HD3 -0.01 0.00 0.01 -0.04 1.68 1.64 1h2oA16 LYS 129 HE2 -0.00 0.06 -0.03 -0.04 2.99 2.97 1h2oA16 LYS 129 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 1h2oA16 GLU 130 H -0.00 0.29 0.16 -0.55 8.60 8.50 1h2oA16 GLU 130 HA -0.07 0.08 0.36 -0.75 4.29 3.91 1h2oA16 GLU 130 HB2 -0.01 -0.01 0.12 -0.04 2.09 2.15 1h2oA16 GLU 130 HB3 -0.02 0.07 0.06 -0.04 1.99 2.06 1h2oA16 GLU 130 HG2 0.01 0.04 0.07 -0.04 2.34 2.42 1h2oA16 GLU 130 HG3 0.01 -0.01 0.15 -0.04 2.34 2.45 1h2oA16 GLU 131 H -0.01 0.07 -0.39 -0.55 8.60 7.73 1h2oA16 GLU 131 HA -0.01 0.10 0.39 -0.75 4.29 4.01 1h2oA16 GLU 131 HB2 -0.01 0.05 0.07 -0.04 2.09 2.16 1h2oA16 GLU 131 HB3 -0.00 -0.04 0.04 -0.04 1.99 1.95 1h2oA16 GLU 131 HG2 0.01 0.02 -0.26 -0.04 2.34 2.07 1h2oA16 GLU 131 HG3 -0.00 0.01 0.05 -0.04 2.34 2.36 1h2oA16 HIS 132 H 0.06 0.32 -0.21 -0.55 8.41 8.03 1h2oA16 HIS 132 HA -0.04 0.11 0.52 -0.75 4.63 4.47 1h2oA16 HIS 132 HB2 -0.04 -0.04 0.16 -0.04 3.26 3.30 1h2oA16 HIS 132 HB3 -0.09 -0.04 0.20 -0.04 3.20 3.23 1h2oA16 HIS 132 HD2 0.05 -0.08 -0.01 -0.04 6.97 6.89 1h2oA16 HIS 132 HE1 0.03 -0.04 -0.03 -0.04 7.75 7.67 1h2oA16 VAL 133 H -0.19 0.41 0.02 -0.55 8.24 7.93 1h2oA16 VAL 133 HA -0.77 0.05 0.34 -0.75 4.13 2.99 1h2oA16 VAL 133 HB -0.38 0.02 0.07 -0.04 2.12 1.80 1h2oA16 VAL 133 HG13 -1.11 0.01 -0.07 -0.04 0.97 -0.24 1h2oA16 VAL 133 HG23 -0.78 0.02 -0.07 -0.04 0.95 0.07 1h2oA16 LYS 134 H -0.14 0.53 -0.24 -0.55 8.42 8.01 1h2oA16 LYS 134 HA -0.09 0.08 0.50 -0.75 4.32 4.06 1h2oA16 LYS 134 HB2 -0.05 0.05 0.16 -0.04 1.87 1.99 1h2oA16 LYS 134 HB3 -0.04 -0.03 0.02 -0.04 1.79 1.70 1h2oA16 LYS 134 HG2 -0.09 0.01 0.13 -0.04 1.46 1.46 1h2oA16 LYS 134 HG3 -0.04 -0.07 -0.00 -0.04 1.46 1.31 1h2oA16 LYS 134 HD2 -0.03 0.01 0.02 -0.04 1.69 1.64 1h2oA16 LYS 134 HD3 -0.07 0.00 -0.08 -0.04 1.68 1.48 1h2oA16 LYS 134 HE2 -0.04 -0.04 0.00 -0.04 2.99 2.87 1h2oA16 LYS 134 HE3 -0.02 0.00 0.00 -0.04 2.99 2.94 1h2oA16 ALA 135 H -0.03 0.45 -0.15 -0.55 8.40 8.12 1h2oA16 ALA 135 HA -0.01 -0.00 0.43 -0.75 4.34 4.01 1h2oA16 ALA 135 HB3 0.03 -0.00 0.21 -0.04 1.41 1.60 1h2oA16 GLY 136 H -0.05 0.66 -0.25 -0.55 8.43 8.24 1h2oA16 GLY 136 HA2 -0.00 0.08 0.24 -0.51 4.01 3.83 1h2oA16 GLY 136 HA3 0.03 0.01 0.38 -0.51 4.01 3.92 1h2oA16 LYS 137 H -0.04 0.32 -0.54 -0.55 8.42 7.61 1h2oA16 LYS 137 HA 0.05 0.03 0.45 -0.75 4.32 4.09 1h2oA16 LYS 137 HB2 -0.03 0.20 0.20 -0.04 1.87 2.19 1h2oA16 LYS 137 HB3 -0.00 -0.06 0.02 -0.04 1.79 1.71 1h2oA16 LYS 137 HG2 0.02 -0.07 -0.09 -0.04 1.46 1.28 1h2oA16 LYS 137 HG3 -0.08 0.32 0.09 -0.04 1.46 1.75 1h2oA16 LYS 137 HD2 -0.04 -0.03 0.02 -0.04 1.69 1.59 1h2oA16 LYS 137 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.62 1h2oA16 LYS 137 HE2 0.02 -0.08 -0.14 -0.04 2.99 2.75 1h2oA16 LYS 137 HE3 -0.13 -0.02 -0.05 -0.04 2.99 2.74 1h2oA16 GLU 138 H -0.01 0.42 -0.17 -0.55 8.60 8.29 1h2oA16 GLU 138 HA -0.02 0.04 0.50 -0.75 4.29 4.06 1h2oA16 GLU 138 HB2 -0.01 0.03 0.10 -0.04 2.09 2.17 1h2oA16 GLU 138 HB3 -0.01 0.11 0.18 -0.04 1.99 2.22 1h2oA16 GLU 138 HG2 -0.01 -0.01 -0.12 -0.04 2.34 2.15 1h2oA16 GLU 138 HG3 -0.01 -0.02 0.05 -0.04 2.34 2.32 1h2oA16 LYS 139 H -0.00 0.52 -0.15 -0.55 8.42 8.23 1h2oA16 LYS 139 HA -0.03 0.06 0.45 -0.75 4.32 4.05 1h2oA16 LYS 139 HB2 -0.00 0.07 0.12 -0.04 1.87 2.01 1h2oA16 LYS 139 HB3 -0.05 -0.02 -0.00 -0.04 1.79 1.68 1h2oA16 LYS 139 HG2 -0.03 -0.03 -0.00 -0.04 1.46 1.36 1h2oA16 LYS 139 HG3 -0.01 0.24 0.08 -0.04 1.46 1.72 1h2oA16 LYS 139 HD2 -0.01 -0.02 -0.09 -0.04 1.69 1.53 1h2oA16 LYS 139 HD3 -0.07 0.00 -0.04 -0.04 1.68 1.54 1h2oA16 LYS 139 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1h2oA16 LYS 139 HE3 0.01 -0.05 -0.09 -0.04 2.99 2.81 1h2oA16 ALA 140 H 0.02 0.38 -0.28 -0.55 8.40 7.98 1h2oA16 ALA 140 HA -0.07 0.04 0.42 -0.75 4.34 3.98 1h2oA16 ALA 140 HB3 0.17 0.03 0.05 -0.04 1.41 1.61 1h2oA16 SER 141 H 0.01 0.36 -0.37 -0.55 8.46 7.92 1h2oA16 SER 141 HA -0.01 0.02 0.39 -0.75 4.49 4.13 1h2oA16 SER 141 HB2 -0.04 0.06 0.19 -0.04 3.95 4.12 1h2oA16 SER 141 HB3 -0.09 -0.05 0.02 -0.04 3.93 3.76 1h2oA16 ASN 142 H -0.02 0.48 -0.17 -0.55 8.53 8.28 1h2oA16 ASN 142 HA -0.01 0.01 0.32 -0.75 4.76 4.33 1h2oA16 ASN 142 HB2 -0.03 0.10 0.12 -0.04 2.88 3.04 1h2oA16 ASN 142 HB3 -0.02 -0.02 0.01 -0.04 2.79 2.72 1h2oA16 ASN 142 HD21 -0.02 -0.06 0.01 -0.04 7.03 6.92 1h2oA16 ASN 142 HD22 -0.01 -0.10 -0.03 -0.04 7.74 7.56 1h2oA16 LEU 143 H -0.07 0.36 -0.38 -0.55 8.37 7.73 1h2oA16 LEU 143 HA -0.06 0.02 0.36 -0.75 4.35 3.91 1h2oA16 LEU 143 HB2 -0.12 0.11 0.12 -0.04 1.64 1.71 1h2oA16 LEU 143 HB3 -0.35 0.12 0.10 -0.04 1.64 1.47 1h2oA16 LEU 143 HG -0.08 -0.06 -0.10 -0.04 1.64 1.36 1h2oA16 LEU 143 HD13 -0.04 -0.00 0.01 -0.04 0.93 0.87 1h2oA16 LEU 143 HD23 -0.05 0.00 -0.05 -0.04 0.89 0.76 1h2oA16 PHE 144 H -0.20 0.51 -0.17 -0.55 8.34 7.93 1h2oA16 PHE 144 HA -0.15 -0.03 0.35 -0.75 4.62 4.04 1h2oA16 PHE 144 HB2 -0.23 0.23 0.21 -0.04 3.15 3.32 1h2oA16 PHE 144 HB3 -0.05 -0.05 -0.00 -0.04 3.06 2.92 1h2oA16 PHE 144 HD2 -0.29 -0.02 -0.11 -0.04 7.28 6.81 1h2oA16 PHE 144 HE2 -0.10 -0.05 -0.12 -0.04 7.38 7.07 1h2oA16 PHE 144 HZ 0.38 -0.04 -0.09 -0.04 7.32 7.53 1h2oA16 LYS 145 H 0.06 0.52 -0.43 -0.55 8.42 8.02 1h2oA16 LYS 145 HA 0.07 -0.01 0.52 -0.75 4.32 4.14 1h2oA16 LYS 145 HB2 0.02 0.21 0.14 -0.04 1.87 2.21 1h2oA16 LYS 145 HB3 0.03 -0.07 0.08 -0.04 1.79 1.80 1h2oA16 LYS 145 HG2 0.05 -0.05 0.01 -0.04 1.46 1.42 1h2oA16 LYS 145 HG3 0.03 0.19 -0.01 -0.04 1.46 1.64 1h2oA16 LYS 145 HD2 0.01 -0.01 -0.11 -0.04 1.69 1.54 1h2oA16 LYS 145 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.62 1h2oA16 LYS 145 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.92 1h2oA16 LYS 145 HE3 -0.02 -0.04 -0.10 -0.04 2.99 2.78 1h2oA16 LEU 146 H 0.02 0.49 -0.25 -0.55 8.37 8.07 1h2oA16 LEU 146 HA 0.04 0.07 0.57 -0.75 4.35 4.27 1h2oA16 LEU 146 HB2 -0.01 0.14 0.27 -0.04 1.64 1.99 1h2oA16 LEU 146 HB3 0.01 -0.04 -0.02 -0.04 1.64 1.55 1h2oA16 LEU 146 HG 0.01 0.08 -0.06 -0.04 1.64 1.63 1h2oA16 LEU 146 HD13 -0.01 -0.04 -0.12 -0.04 0.93 0.72 1h2oA16 LEU 146 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.85 1h2oA16 ILE 147 H 0.01 0.55 -0.03 -0.55 8.25 8.23 1h2oA16 ILE 147 HA 0.05 0.08 0.43 -0.75 4.18 3.98 1h2oA16 ILE 147 HB -0.01 0.08 0.12 -0.04 1.89 2.04 1h2oA16 ILE 147 HG12 -0.01 -0.02 -0.07 -0.04 1.49 1.34 1h2oA16 ILE 147 HG13 -0.06 0.32 0.02 -0.04 1.21 1.44 1h2oA16 ILE 147 HG23 0.01 -0.01 -0.07 -0.04 0.93 0.82 1h2oA16 ILE 147 HD13 -0.23 -0.02 -0.12 -0.04 0.88 0.47 1h2oA16 GLU 148 H 0.08 0.49 -0.13 -0.55 8.60 8.48 1h2oA16 GLU 148 HA 0.10 -0.00 0.34 -0.75 4.29 3.96 1h2oA16 GLU 148 HB2 0.07 0.13 0.13 -0.04 2.09 2.38 1h2oA16 GLU 148 HB3 0.07 -0.11 0.05 -0.04 1.99 1.95 1h2oA16 GLU 148 HG2 0.08 -0.07 0.04 -0.04 2.34 2.34 1h2oA16 GLU 148 HG3 0.10 0.23 0.17 -0.04 2.34 2.81 1h2oA16 THR 149 H 0.08 0.31 -0.57 -0.55 8.28 7.56 1h2oA16 THR 149 HA 0.07 -0.01 0.36 -0.75 4.39 4.06 1h2oA16 THR 149 HB 0.08 0.22 0.13 -0.04 4.32 4.71 1h2oA16 THR 149 HG23 0.08 -0.02 -0.06 -0.04 1.22 1.18 1h2oA16 TYR 150 H 0.18 0.33 -0.42 -0.55 8.29 7.83 1h2oA16 TYR 150 HA -0.21 0.03 0.42 -0.75 4.56 4.05 1h2oA16 TYR 150 HB2 -0.06 0.04 0.20 -0.04 3.06 3.20 1h2oA16 TYR 150 HB3 0.01 0.15 0.23 -0.04 2.98 3.33 1h2oA16 TYR 150 HD2 -0.11 0.02 -0.08 -0.04 7.15 6.94 1h2oA16 TYR 150 HE2 -0.21 -0.02 -0.06 -0.04 6.85 6.52 1h2oA16 LEU 151 H 0.20 0.41 -0.09 -0.55 8.37 8.34 1h2oA16 LEU 151 HA -0.03 0.24 0.57 -0.75 4.35 4.38 1h2oA16 LEU 151 HB2 0.12 0.01 0.09 -0.04 1.64 1.82 1h2oA16 LEU 151 HB3 0.10 -0.00 -0.01 -0.04 1.64 1.68 1h2oA16 LEU 151 HG 0.40 0.00 -0.06 -0.04 1.64 1.94 1h2oA16 LEU 151 HD13 0.26 -0.03 -0.32 -0.04 0.93 0.81 1h2oA16 LEU 151 HD23 0.20 0.03 -0.08 -0.04 0.89 0.99 1h2oA16 LYS 152 H 0.08 0.62 -0.05 -0.55 8.42 8.52 1h2oA16 LYS 152 HA 0.03 -0.01 0.31 -0.75 4.32 3.89 1h2oA16 LYS 152 HB2 0.05 -0.08 0.07 -0.04 1.87 1.86 1h2oA16 LYS 152 HB3 0.06 0.04 0.11 -0.04 1.79 1.96 1h2oA16 LYS 152 HG2 0.03 -0.06 -0.04 -0.04 1.46 1.35 1h2oA16 LYS 152 HG3 0.02 0.05 -0.04 -0.04 1.46 1.45 1h2oA16 LYS 152 HD2 0.02 0.04 0.05 -0.04 1.69 1.76 1h2oA16 LYS 152 HD3 0.02 -0.09 -0.02 -0.04 1.68 1.56 1h2oA16 LYS 152 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.92 1h2oA16 LYS 152 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 1h2oA16 GLY 153 H 0.09 0.09 -0.97 -0.55 8.43 7.09 1h2oA16 GLY 153 HA2 0.02 0.01 0.25 -0.51 4.01 3.78 1h2oA16 GLY 153 HA3 -0.04 0.11 0.88 -0.51 4.01 4.45 1h2oA16 HIS 154 H 0.11 0.38 -0.00 -0.55 8.41 8.36 1h2oA16 HIS 154 HA -0.19 0.13 0.91 -0.75 4.63 4.73 1h2oA16 HIS 154 HB2 -0.67 0.11 0.33 -0.04 3.26 2.99 1h2oA16 HIS 154 HB3 -0.44 -0.17 0.14 -0.04 3.20 2.69 1h2oA16 HIS 154 HD2 -0.30 -0.06 0.01 -0.04 6.97 6.57 1h2oA16 HIS 154 HE1 -0.07 -0.01 -0.02 -0.04 7.75 7.61 1h2oA16 PRO 155 HA -0.04 0.15 0.40 -0.51 4.44 4.43 1h2oA16 PRO 155 HB2 -0.04 -0.02 0.09 -0.04 2.28 2.27 1h2oA16 PRO 155 HB3 -0.04 0.04 0.06 -0.04 2.02 2.04 1h2oA16 PRO 155 HG2 -0.07 -0.02 -0.01 -0.04 2.03 1.89 1h2oA16 PRO 155 HG3 -0.06 0.03 0.03 -0.04 2.03 1.99 1h2oA16 PRO 155 HD2 -0.14 0.02 0.27 -0.04 3.68 3.79 1h2oA16 PRO 155 HD3 -0.11 0.42 -0.12 -0.04 3.65 3.80 1h2oA16 ASP 156 H -0.10 -0.01 -0.72 -0.55 8.40 7.02 1h2oA16 ASP 156 HA -0.06 0.41 0.79 -0.75 4.63 5.02 1h2oA16 ASP 156 HB2 -0.04 -0.03 0.05 -0.04 2.71 2.65 1h2oA16 ASP 156 HB3 -0.05 0.00 -0.08 -0.04 2.70 2.53 1h2oA16 ALA 157 H -0.22 0.27 -0.15 -0.55 8.40 7.75 1h2oA16 ALA 157 HA -0.40 -0.02 0.36 -0.75 4.34 3.53 1h2oA16 ALA 157 HB3 -0.76 0.08 0.07 -0.04 1.41 0.76 1h2oA16 TYR 158 H -0.14 0.14 0.23 -0.55 8.29 7.96 1h2oA16 TYR 158 HA 0.06 -0.02 0.29 -0.75 4.56 4.13 1h2oA16 TYR 158 HB2 0.07 -0.02 0.11 -0.04 3.06 3.19 1h2oA16 TYR 158 HB3 0.06 -0.02 0.00 -0.04 2.98 2.98 1h2oA16 TYR 158 HD2 0.09 -0.01 -0.14 -0.04 7.15 7.05 1h2oA16 TYR 158 HE2 0.12 -0.02 -0.17 -0.04 6.85 6.74 1h2oA16 ASN 159 H -0.06 0.27 -1.28 -0.55 8.53 6.92 1h2oA16 ASN 159 HA 0.09 0.13 0.55 -0.75 4.76 4.77 1h2oA16 ASN 159 HB2 0.09 -0.03 -0.16 -0.04 2.88 2.73 1h2oA16 ASN 159 HB3 -0.05 0.12 -0.33 -0.04 2.79 2.49 1h2oA16 ASN 159 HD21 -0.02 0.15 -0.01 -0.04 7.03 7.10 1h2oA16 ASN 159 HD22 -0.00 -0.09 0.07 -0.04 7.74 7.67