============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 35 1.000 -10.526 22.714 -36.279 -99.200 -91.000 HIS 38 0.900 -7.635 23.827 -41.495 -99.200 -91.000 HIS 46 0.900 -3.762 15.562 -46.672 -99.200 -91.000 PHE 49 1.000 -12.346 10.728 -50.970 -99.200 -91.000 HIS 52 0.900 -21.475 22.469 -53.208 -99.200 -91.000 HIS 60 0.900 -29.635 30.485 -32.957 -99.200 -91.000 HIS 64 0.900 -25.101 17.833 -30.556 -99.200 -91.000 HIS 65 0.900 -29.521 21.204 -32.399 -99.200 -91.000 PHE 91 1.000 -11.355 -5.524 -45.464 -99.200 -91.000 PHE 94 1.000 -1.395 6.767 -45.130 -99.200 -91.000 HIS 104 0.900 -4.089 1.995 -37.006 -99.200 -91.000 TYR 114 0.840 -17.289 -0.632 -32.941 -99.200 -91.000 TYR 117 0.840 -13.258 9.899 -31.212 -99.200 -91.000 TYR 129 0.840 -15.594 21.455 -34.311 -99.200 -91.000 HIS 136 0.900 -23.167 13.575 -32.587 -99.200 -91.000 PHE 137 1.000 -17.631 14.991 -39.868 -99.200 -91.000 PHE 138 1.000 -13.922 11.277 -37.968 -99.200 -91.000 HIS 150 0.900 -12.048 -0.700 -35.246 -99.200 -91.000 HIS 160 0.900 -5.447 23.506 -36.444 -99.200 -91.000 HIS 161 0.900 0.346 20.426 -34.770 -99.200 -91.000 PHE 167 1.000 -12.011 15.592 -40.204 -99.200 -91.000 PHE 170 1.000 -13.104 9.408 -42.821 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f1dA1 GLY 10 HA2 0.01 -0.02 0.18 -0.51 4.01 3.66 2f1dA1 GLY 10 HA3 0.01 -0.05 0.23 -0.51 4.01 3.69 2f1dA1 ARG 11 H 0.02 0.04 0.11 -0.55 8.46 8.08 2f1dA1 ARG 11 HA 0.00 0.16 0.78 -0.75 4.34 4.52 2f1dA1 ARG 11 HB2 0.01 -0.18 0.25 -0.04 1.90 1.94 2f1dA1 ARG 11 HB3 -0.00 0.30 0.12 -0.04 1.80 2.18 2f1dA1 ARG 11 HG2 0.00 0.05 0.03 -0.04 1.67 1.71 2f1dA1 ARG 11 HG3 0.01 -0.13 -0.02 -0.04 1.67 1.49 2f1dA1 ARG 11 HD2 0.00 0.19 0.06 -0.04 3.22 3.44 2f1dA1 ARG 11 HD3 0.01 -0.04 0.04 -0.04 3.22 3.18 2f1dA1 ILE 12 H 0.00 0.29 0.22 -0.55 8.25 8.21 2f1dA1 ILE 12 HA 0.00 0.32 0.97 -0.75 4.18 4.72 2f1dA1 ILE 12 HB -0.00 -0.01 0.01 -0.04 1.89 1.85 2f1dA1 ILE 12 HG12 0.01 -0.03 -0.51 -0.04 1.49 0.92 2f1dA1 ILE 12 HG13 0.00 0.18 -0.28 -0.04 1.21 1.08 2f1dA1 ILE 12 HG23 0.00 -0.02 -0.25 -0.04 0.93 0.62 2f1dA1 ILE 12 HD13 0.00 -0.01 -0.13 -0.04 0.88 0.70 2f1dA1 GLY 13 H -0.01 0.42 0.30 -0.55 8.43 8.60 2f1dA1 GLY 13 HA2 -0.01 0.15 0.84 -0.51 4.01 4.49 2f1dA1 GLY 13 HA3 -0.01 0.22 0.46 -0.51 4.01 4.17 2f1dA1 GLU 14 H -0.00 0.27 0.21 -0.55 8.60 8.53 2f1dA1 GLU 14 HA 0.02 0.38 1.02 -0.75 4.29 4.95 2f1dA1 GLU 14 HB2 0.00 0.00 0.05 -0.04 2.09 2.10 2f1dA1 GLU 14 HB3 0.01 -0.04 -0.08 -0.04 1.99 1.84 2f1dA1 GLU 14 HG2 0.01 0.00 0.01 -0.04 2.34 2.32 2f1dA1 GLU 14 HG3 -0.00 0.02 -0.16 -0.04 2.34 2.16 2f1dA1 VAL 15 H 0.02 0.47 0.27 -0.55 8.24 8.46 2f1dA1 VAL 15 HA 0.00 0.12 0.58 -0.75 4.13 4.08 2f1dA1 VAL 15 HB 0.00 -0.02 0.00 -0.04 2.12 2.07 2f1dA1 VAL 15 HG13 -0.00 -0.01 -0.28 -0.04 0.97 0.64 2f1dA1 VAL 15 HG23 -0.01 0.03 -0.09 -0.04 0.95 0.84 2f1dA1 LYS 16 H 0.01 0.23 0.15 -0.55 8.42 8.25 2f1dA1 LYS 16 HA 0.02 0.31 1.00 -0.75 4.32 4.89 2f1dA1 ARG 17 H 0.01 0.62 0.26 -0.55 8.46 8.80 2f1dA1 ARG 17 HA -0.00 0.16 0.83 -0.75 4.34 4.58 2f1dA1 ARG 17 HB2 -0.00 0.02 -0.15 -0.04 1.90 1.72 2f1dA1 ARG 17 HB3 -0.00 -0.10 0.00 -0.04 1.80 1.65 2f1dA1 ARG 17 HG2 -0.01 -0.01 -0.03 -0.04 1.67 1.58 2f1dA1 ARG 17 HG3 -0.01 0.08 -0.02 -0.04 1.67 1.69 2f1dA1 ARG 17 HD2 -0.02 0.04 -0.12 -0.04 3.22 3.08 2f1dA1 ARG 17 HD3 -0.01 -0.10 -0.10 -0.04 3.22 2.97 2f1dA1 VAL 18 H -0.00 0.25 0.12 -0.55 8.24 8.06 2f1dA1 VAL 18 HA 0.00 0.21 1.07 -0.75 4.13 4.66 2f1dA1 VAL 18 HB 0.00 -0.01 0.09 -0.04 2.12 2.15 2f1dA1 VAL 18 HG13 0.01 0.03 0.04 -0.04 0.97 1.00 2f1dA1 VAL 18 HG23 0.00 0.01 -0.17 -0.04 0.95 0.75 2f1dA1 THR 19 H 0.00 0.44 0.21 -0.55 8.28 8.39 2f1dA1 THR 19 HA -0.01 0.24 0.78 -0.75 4.39 4.65 2f1dA1 THR 19 HB -0.03 -0.08 0.19 -0.04 4.32 4.37 2f1dA1 THR 19 HG23 -0.02 0.03 -0.21 -0.04 1.22 0.99 2f1dA1 LYS 20 H -0.01 0.17 0.16 -0.55 8.42 8.18 2f1dA1 LYS 20 HA 0.00 0.14 0.47 -0.75 4.32 4.18 2f1dA1 GLU 21 H -0.02 -0.05 -0.28 -0.55 8.60 7.70 2f1dA1 GLU 21 HA 0.06 0.12 0.31 -0.75 4.29 4.02 2f1dA1 GLU 21 HB2 -0.05 -0.01 0.06 -0.04 2.09 2.05 2f1dA1 GLU 21 HB3 0.04 -0.12 -0.03 -0.04 1.99 1.83 2f1dA1 GLU 21 HG2 -0.45 -0.03 0.00 -0.04 2.34 1.83 2f1dA1 GLU 21 HG3 -0.05 0.06 -0.05 -0.04 2.34 2.26 2f1dA1 THR 22 H 0.01 0.04 -0.07 -0.55 8.28 7.71 2f1dA1 THR 22 HA 0.04 0.31 1.13 -0.75 4.39 5.12 2f1dA1 THR 22 HB 0.03 -0.01 -0.01 -0.04 4.32 4.30 2f1dA1 THR 22 HG23 0.06 -0.05 -0.38 -0.04 1.22 0.82 2f1dA1 ASN 23 H 0.02 0.25 0.19 -0.55 8.53 8.44 2f1dA1 ASN 23 HA 0.01 0.22 0.74 -0.75 4.76 4.97 2f1dA1 ASN 23 HB2 0.01 0.07 -0.03 -0.04 2.88 2.89 2f1dA1 ASN 23 HB3 0.01 -0.12 0.25 -0.04 2.79 2.89 2f1dA1 ASN 23 HD21 0.01 -0.01 -0.01 -0.04 7.03 6.98 2f1dA1 ASN 23 HD22 0.01 0.02 0.02 -0.04 7.74 7.75 2f1dA1 VAL 24 H 0.01 0.61 0.34 -0.55 8.24 8.65 2f1dA1 VAL 24 HA 0.00 0.22 1.05 -0.75 4.13 4.64 2f1dA1 VAL 24 HB 0.00 0.02 0.04 -0.04 2.12 2.14 2f1dA1 VAL 24 HG13 0.00 0.02 -0.17 -0.04 0.97 0.79 2f1dA1 VAL 24 HG23 0.01 -0.06 -0.29 -0.04 0.95 0.57 2f1dA1 SER 25 H 0.00 0.33 0.35 -0.55 8.46 8.59 2f1dA1 SER 25 HA 0.03 0.30 1.01 -0.75 4.49 5.07 2f1dA1 SER 25 HB2 0.04 0.01 -0.03 -0.04 3.95 3.93 2f1dA1 SER 25 HB3 0.04 0.04 0.09 -0.04 3.93 4.06 2f1dA1 VAL 26 H 0.05 0.36 0.23 -0.55 8.24 8.33 2f1dA1 VAL 26 HA 0.07 0.40 1.09 -0.75 4.13 4.93 2f1dA1 VAL 26 HB 0.02 0.00 0.03 -0.04 2.12 2.13 2f1dA1 VAL 26 HG13 0.03 0.00 -0.24 -0.04 0.97 0.72 2f1dA1 VAL 26 HG23 0.01 -0.04 -0.27 -0.04 0.95 0.60 2f1dA1 LYS 27 H 0.17 0.43 0.31 -0.55 8.42 8.78 2f1dA1 LYS 27 HA 0.04 0.40 1.07 -0.75 4.32 5.07 2f1dA1 ILE 28 H 0.01 0.58 0.23 -0.55 8.25 8.52 2f1dA1 ILE 28 HA 0.04 0.36 1.16 -0.75 4.18 4.99 2f1dA1 ILE 28 HB -0.03 -0.00 0.06 -0.04 1.89 1.87 2f1dA1 ILE 28 HG12 0.02 0.01 -0.06 -0.04 1.49 1.42 2f1dA1 ILE 28 HG13 0.02 -0.15 -0.48 -0.04 1.21 0.57 2f1dA1 ILE 28 HG23 -0.11 0.02 -0.25 -0.04 0.93 0.56 2f1dA1 ILE 28 HD13 -0.02 -0.00 -0.13 -0.04 0.88 0.69 2f1dA1 ASN 29 H 0.05 0.20 0.16 -0.55 8.53 8.40 2f1dA1 ASN 29 HA 0.03 0.38 0.86 -0.75 4.76 5.27 2f1dA1 ASN 29 HB2 0.04 -0.02 0.04 -0.04 2.88 2.90 2f1dA1 ASN 29 HB3 0.07 -0.22 0.10 -0.04 2.79 2.70 2f1dA1 ASN 29 HD21 0.02 0.21 -0.12 -0.04 7.03 7.10 2f1dA1 ASN 29 HD22 0.02 -0.12 -0.09 -0.04 7.74 7.51 2f1dA1 LEU 30 H 0.03 0.65 0.31 -0.55 8.37 8.82 2f1dA1 LEU 30 HA 0.18 0.07 0.58 -0.75 4.35 4.43 2f1dA1 LEU 30 HB2 0.04 -0.02 0.15 -0.04 1.64 1.76 2f1dA1 LEU 30 HB3 0.08 0.05 0.06 -0.04 1.64 1.80 2f1dA1 LEU 30 HG -0.03 0.08 0.04 -0.04 1.64 1.68 2f1dA1 LEU 30 HD13 -0.03 0.03 -0.08 -0.04 0.93 0.81 2f1dA1 LEU 30 HD23 -0.23 -0.03 -0.10 -0.04 0.89 0.49 2f1dA1 ASP 31 H 0.07 0.00 -0.12 -0.55 8.40 7.80 2f1dA1 ASP 31 HA 0.05 0.29 0.85 -0.75 4.63 5.07 2f1dA1 ASP 31 HB2 0.03 -0.03 0.23 -0.04 2.71 2.90 2f1dA1 ASP 31 HB3 0.02 0.04 0.18 -0.04 2.70 2.90 2f1dA1 GLY 32 H 0.10 0.41 -0.32 -0.55 8.43 8.08 2f1dA1 GLY 32 HA2 0.03 0.10 0.50 -0.51 4.01 4.13 2f1dA1 GLY 32 HA3 0.06 -0.21 0.10 -0.51 4.01 3.46 2f1dA1 THR 33 H 0.01 -0.12 -0.02 -0.55 8.28 7.60 2f1dA1 THR 33 HA -0.03 0.30 0.80 -0.75 4.39 4.70 2f1dA1 THR 33 HB -0.02 0.04 0.08 -0.04 4.32 4.38 2f1dA1 THR 33 HG23 -0.00 0.02 -0.19 -0.04 1.22 1.01 2f1dA1 GLY 34 H 0.00 -0.01 -0.14 -0.55 8.43 7.74 2f1dA1 GLY 34 HA2 -0.02 0.32 0.16 -0.51 4.01 3.96 2f1dA1 GLY 34 HA3 -0.04 0.18 0.80 -0.51 4.01 4.44 2f1dA1 VAL 35 H 0.03 -0.06 0.14 -0.55 8.24 7.79 2f1dA1 VAL 35 HA 0.01 0.13 0.60 -0.75 4.13 4.12 2f1dA1 VAL 35 HB 0.04 -0.09 0.16 -0.04 2.12 2.18 2f1dA1 VAL 35 HG13 0.03 0.01 -0.19 -0.04 0.97 0.78 2f1dA1 VAL 35 HG23 0.01 0.01 -0.05 -0.04 0.95 0.88 2f1dA1 ALA 36 H 0.02 0.24 0.23 -0.55 8.40 8.34 2f1dA1 ALA 36 HA 0.03 0.11 0.81 -0.75 4.34 4.53 2f1dA1 ALA 36 HB3 0.00 0.01 0.13 -0.04 1.41 1.51 2f1dA1 ASP 37 H 0.03 0.54 0.15 -0.55 8.40 8.58 2f1dA1 ASP 37 HA 0.01 0.12 0.70 -0.75 4.63 4.71 2f1dA1 ASP 37 HB2 0.07 0.02 -0.15 -0.04 2.71 2.62 2f1dA1 ASP 37 HB3 0.15 0.02 0.23 -0.04 2.70 3.06 2f1dA1 SER 38 H -0.03 0.21 0.03 -0.55 8.46 8.12 2f1dA1 SER 38 HA -0.12 0.31 1.09 -0.75 4.49 5.02 2f1dA1 SER 38 HB2 -0.06 -0.00 0.07 -0.04 3.95 3.91 2f1dA1 SER 38 HB3 -0.07 -0.08 -0.06 -0.04 3.93 3.69 2f1dA1 SER 39 H -0.09 0.51 -0.03 -0.55 8.46 8.30 2f1dA1 SER 39 HA -0.04 0.04 0.64 -0.75 4.49 4.38 2f1dA1 SER 39 HB2 -0.03 0.09 0.01 -0.04 3.95 3.98 2f1dA1 SER 39 HB3 -0.04 0.10 0.15 -0.04 3.93 4.10 2f1dA1 SER 40 H -0.04 0.11 -0.06 -0.55 8.46 7.93 2f1dA1 SER 40 HA -0.02 0.17 0.62 -0.75 4.49 4.51 2f1dA1 SER 40 HB2 0.00 0.03 -0.04 -0.04 3.95 3.90 2f1dA1 SER 40 HB3 -0.02 0.06 -0.09 -0.04 3.93 3.83 2f1dA1 GLY 41 H -0.01 0.07 -0.10 -0.55 8.43 7.85 2f1dA1 GLY 41 HA2 0.01 0.07 0.30 -0.51 4.01 3.88 2f1dA1 GLY 41 HA3 0.02 0.22 0.78 -0.51 4.01 4.52 2f1dA1 ILE 42 H 0.00 0.02 -0.30 -0.55 8.25 7.43 2f1dA1 ILE 42 HA 0.06 0.25 0.70 -0.75 4.18 4.44 2f1dA1 ILE 42 HB 0.01 -0.06 0.08 -0.04 1.89 1.87 2f1dA1 ILE 42 HG12 0.09 0.08 -0.11 -0.04 1.49 1.51 2f1dA1 ILE 42 HG13 0.05 0.03 -0.65 -0.04 1.21 0.59 2f1dA1 ILE 42 HG23 0.17 -0.04 -0.00 -0.04 0.93 1.01 2f1dA1 ILE 42 HD13 0.08 -0.01 -0.12 -0.04 0.88 0.80 2f1dA1 PRO 43 HA -0.02 0.09 0.40 -0.51 4.44 4.40 2f1dA1 PRO 43 HB2 0.04 0.01 0.03 -0.04 2.28 2.32 2f1dA1 PRO 43 HB3 0.00 0.12 0.08 -0.04 2.02 2.18 2f1dA1 PRO 43 HG2 0.03 0.10 0.05 -0.04 2.03 2.17 2f1dA1 PRO 43 HG3 0.01 0.10 0.02 -0.04 2.03 2.12 2f1dA1 PRO 43 HD2 0.06 0.09 0.14 -0.04 3.68 3.92 2f1dA1 PRO 43 HD3 0.03 0.27 -0.17 -0.04 3.65 3.74 2f1dA1 PHE 44 H 0.10 0.11 -0.18 -0.55 8.34 7.81 2f1dA1 PHE 44 HA -0.06 0.16 0.51 -0.75 4.62 4.46 2f1dA1 PHE 44 HB2 -0.06 0.03 0.11 -0.04 3.15 3.19 2f1dA1 PHE 44 HB3 -0.46 -0.03 0.01 -0.04 3.06 2.54 2f1dA1 PHE 44 HD2 -0.31 -0.01 -0.14 -0.04 7.28 6.79 2f1dA1 PHE 44 HE2 0.34 0.02 -0.06 -0.04 7.38 7.63 2f1dA1 PHE 44 HZ 0.04 0.03 -0.01 -0.04 7.32 7.34 2f1dA1 LEU 45 H -0.20 0.12 -0.20 -0.55 8.37 7.54 2f1dA1 LEU 45 HA -0.50 0.11 0.46 -0.75 4.35 3.67 2f1dA1 LEU 45 HB2 -0.30 -0.02 0.03 -0.04 1.64 1.30 2f1dA1 LEU 45 HB3 -0.14 0.04 0.04 -0.04 1.64 1.54 2f1dA1 LEU 45 HG -0.23 0.01 -0.12 -0.04 1.64 1.26 2f1dA1 LEU 45 HD13 -0.58 0.01 -0.02 -0.04 0.93 0.29 2f1dA1 LEU 45 HD23 0.02 -0.00 -0.08 -0.04 0.89 0.79 2f1dA1 ASP 46 H -0.15 0.30 -0.33 -0.55 8.40 7.67 2f1dA1 ASP 46 HA -0.14 0.05 0.49 -0.75 4.63 4.28 2f1dA1 ASP 46 HB2 -0.07 0.16 0.16 -0.04 2.71 2.92 2f1dA1 ASP 46 HB3 -0.06 0.12 -0.02 -0.04 2.70 2.70 2f1dA1 HIS 47 H -0.13 0.43 -0.03 -0.55 8.41 8.14 2f1dA1 HIS 47 HA -0.18 0.07 0.44 -0.75 4.63 4.21 2f1dA1 HIS 47 HB2 -0.21 0.03 0.17 -0.04 3.26 3.21 2f1dA1 HIS 47 HB3 -0.60 0.13 0.16 -0.04 3.20 2.85 2f1dA1 HIS 47 HD2 -0.08 0.02 0.05 -0.04 6.97 6.91 2f1dA1 HIS 47 HE1 0.08 -0.00 -0.04 -0.04 7.75 7.74 2f1dA1 MET 48 H -0.55 0.29 -0.42 -0.55 8.47 7.24 2f1dA1 MET 48 HA -0.73 0.07 0.31 -0.75 4.52 3.41 2f1dA1 MET 48 HB2 -0.88 0.02 0.10 -0.04 2.15 1.35 2f1dA1 MET 48 HB3 -2.21 0.02 -0.05 -0.04 2.03 -0.26 2f1dA1 MET 48 HG2 -1.02 0.10 -0.03 -0.04 2.63 1.65 2f1dA1 MET 48 HG3 -0.45 -0.04 -0.08 -0.04 2.56 1.95 2f1dA1 MET 48 HE3 -0.63 0.00 -0.14 -0.04 2.10 1.29 2f1dA1 LEU 49 H -0.40 0.40 -0.23 -0.55 8.37 7.60 2f1dA1 LEU 49 HA -0.15 0.06 0.54 -0.75 4.35 4.05 2f1dA1 LEU 49 HB2 -0.15 0.05 0.16 -0.04 1.64 1.67 2f1dA1 LEU 49 HB3 -0.05 -0.03 -0.04 -0.04 1.64 1.49 2f1dA1 LEU 49 HG -0.26 0.10 0.03 -0.04 1.64 1.47 2f1dA1 LEU 49 HD13 -0.04 -0.04 -0.12 -0.04 0.93 0.70 2f1dA1 LEU 49 HD23 0.10 0.00 -0.07 -0.04 0.89 0.88 2f1dA1 ASP 50 H -0.19 0.55 -0.20 -0.55 8.40 8.01 2f1dA1 ASP 50 HA -0.04 0.01 0.44 -0.75 4.63 4.30 2f1dA1 ASP 50 HB2 -0.12 0.13 0.12 -0.04 2.71 2.80 2f1dA1 ASP 50 HB3 -0.04 0.00 0.05 -0.04 2.70 2.67 2f1dA1 GLN 51 H -0.23 0.26 -0.44 -0.55 8.47 7.52 2f1dA1 GLN 51 HA 0.06 0.09 0.55 -0.75 4.36 4.30 2f1dA1 GLN 51 HB2 -0.19 0.14 0.07 -0.04 2.15 2.12 2f1dA1 GLN 51 HB3 -0.11 -0.01 -0.08 -0.04 2.02 1.77 2f1dA1 GLN 51 HG2 -0.47 0.20 0.04 -0.04 2.40 2.13 2f1dA1 GLN 51 HG3 -0.41 -0.10 -0.02 -0.04 2.39 1.82 2f1dA1 GLN 51 HE21 -0.00 -0.00 -0.04 -0.04 6.97 6.88 2f1dA1 GLN 51 HE22 -0.29 0.01 -0.06 -0.04 7.69 7.31 2f1dA1 LEU 52 H 0.01 0.34 -0.12 -0.55 8.37 8.05 2f1dA1 LEU 52 HA 0.27 0.11 0.37 -0.75 4.35 4.34 2f1dA1 LEU 52 HB2 0.47 -0.02 0.09 -0.04 1.64 2.13 2f1dA1 LEU 52 HB3 0.18 0.05 0.14 -0.04 1.64 1.98 2f1dA1 LEU 52 HG 0.37 0.04 -0.34 -0.04 1.64 1.67 2f1dA1 LEU 52 HD13 0.40 -0.01 -0.05 -0.04 0.93 1.24 2f1dA1 LEU 52 HD23 0.33 -0.01 -0.10 -0.04 0.89 1.06 2f1dA1 ALA 53 H 0.09 0.33 -0.42 -0.55 8.40 7.85 2f1dA1 ALA 53 HA 0.18 0.01 0.31 -0.75 4.34 4.08 2f1dA1 ALA 53 HB3 0.07 0.03 -0.14 -0.04 1.41 1.33 2f1dA1 SER 54 H 0.04 0.40 -0.11 -0.55 8.46 8.25 2f1dA1 SER 54 HA -0.06 0.10 0.55 -0.75 4.49 4.33 2f1dA1 SER 54 HB2 -0.06 -0.02 0.17 -0.04 3.95 4.00 2f1dA1 SER 54 HB3 -0.00 0.16 0.21 -0.04 3.93 4.26 2f1dA1 HIS 55 H 0.12 0.31 -0.44 -0.55 8.41 7.85 2f1dA1 HIS 55 HA -0.08 0.18 0.86 -0.75 4.63 4.84 2f1dA1 HIS 55 HB2 0.01 0.17 0.06 -0.04 3.26 3.47 2f1dA1 HIS 55 HB3 -0.03 0.01 0.07 -0.04 3.20 3.22 2f1dA1 HIS 55 HD2 -0.02 0.02 -0.01 -0.04 6.97 6.91 2f1dA1 HIS 55 HE1 0.02 -0.03 -0.01 -0.04 7.75 7.69 2f1dA1 GLY 56 H -0.13 0.20 -0.20 -0.55 8.43 7.76 2f1dA1 GLY 56 HA2 -0.39 0.21 0.72 -0.51 4.01 4.03 2f1dA1 GLY 56 HA3 -0.75 0.03 0.26 -0.51 4.01 3.04 2f1dA1 LEU 57 H -0.24 0.10 -0.36 -0.55 8.37 7.32 2f1dA1 LEU 57 HA -0.14 0.03 0.10 -0.75 4.35 3.59 2f1dA1 LEU 57 HB2 -0.23 0.12 -0.20 -0.04 1.64 1.30 2f1dA1 LEU 57 HB3 -0.12 0.05 -0.06 -0.04 1.64 1.47 2f1dA1 LEU 57 HG -0.17 -0.01 -0.24 -0.04 1.64 1.18 2f1dA1 LEU 57 HD13 -0.11 -0.01 -0.08 -0.04 0.93 0.69 2f1dA1 LEU 57 HD23 -0.09 -0.02 -0.12 -0.04 0.89 0.63 2f1dA1 PHE 58 H -0.18 0.13 -0.19 -0.55 8.34 7.55 2f1dA1 PHE 58 HA -0.00 0.28 0.76 -0.75 4.62 4.91 2f1dA1 PHE 58 HB2 0.02 -0.16 -0.17 -0.04 3.15 2.80 2f1dA1 PHE 58 HB3 0.02 0.09 -0.01 -0.04 3.06 3.12 2f1dA1 PHE 58 HD2 0.01 0.02 -0.02 -0.04 7.28 7.24 2f1dA1 PHE 58 HE2 -0.07 -0.01 0.00 -0.04 7.38 7.26 2f1dA1 PHE 58 HZ -0.10 -0.13 -0.26 -0.04 7.32 6.79 2f1dA1 ASP 59 H 0.16 0.47 0.25 -0.55 8.40 8.74 2f1dA1 ASP 59 HA 0.08 0.15 0.89 -0.75 4.63 5.00 2f1dA1 ASP 59 HB2 0.06 -0.10 0.19 -0.04 2.71 2.83 2f1dA1 ASP 59 HB3 0.06 0.07 0.03 -0.04 2.70 2.82 2f1dA1 VAL 60 H 0.08 0.68 0.22 -0.55 8.24 8.67 2f1dA1 VAL 60 HA 0.08 0.23 0.93 -0.75 4.13 4.62 2f1dA1 VAL 60 HB 0.07 -0.06 0.05 -0.04 2.12 2.13 2f1dA1 VAL 60 HG13 0.05 -0.02 -0.21 -0.04 0.97 0.75 2f1dA1 VAL 60 HG23 0.14 0.02 -0.38 -0.04 0.95 0.69 2f1dA1 HIS 61 H 0.12 0.53 0.23 -0.55 8.41 8.75 2f1dA1 HIS 61 HA 0.01 0.30 0.92 -0.75 4.63 5.11 2f1dA1 HIS 61 HB2 0.01 0.01 -0.01 -0.04 3.26 3.24 2f1dA1 HIS 61 HB3 0.01 -0.12 0.25 -0.04 3.20 3.30 2f1dA1 HIS 61 HD2 0.01 -0.13 -0.24 -0.04 6.97 6.57 2f1dA1 HIS 61 HE1 0.00 -0.03 -0.06 -0.04 7.75 7.62 2f1dA1 VAL 62 H -0.24 0.49 0.29 -0.55 8.24 8.23 2f1dA1 VAL 62 HA -0.12 0.42 0.94 -0.75 4.13 4.61 2f1dA1 VAL 62 HB -0.08 -0.16 0.03 -0.04 2.12 1.87 2f1dA1 VAL 62 HG13 -0.04 -0.02 -0.13 -0.04 0.97 0.74 2f1dA1 VAL 62 HG23 -0.00 0.01 -0.20 -0.04 0.95 0.72 2f1dA1 ARG 63 H -0.09 0.38 0.23 -0.55 8.46 8.44 2f1dA1 ARG 63 HA -0.08 0.13 0.55 -0.75 4.34 4.18 2f1dA1 ARG 63 HB2 -0.18 0.03 -0.26 -0.04 1.90 1.45 2f1dA1 ARG 63 HB3 -0.02 -0.02 0.06 -0.04 1.80 1.77 2f1dA1 ARG 63 HG2 -0.00 -0.02 -0.03 -0.04 1.67 1.58 2f1dA1 ARG 63 HG3 -0.04 0.04 0.15 -0.04 1.67 1.79 2f1dA1 ARG 63 HD2 0.05 -0.01 -0.03 -0.04 3.22 3.19 2f1dA1 ARG 63 HD3 0.01 -0.03 0.01 -0.04 3.22 3.17 2f1dA1 ALA 64 H -0.02 0.46 0.29 -0.55 8.40 8.59 2f1dA1 ALA 64 HA 0.00 0.49 1.10 -0.75 4.34 5.18 2f1dA1 ALA 64 HB3 0.00 -0.06 -0.02 -0.04 1.41 1.29 2f1dA1 THR 65 H 0.02 0.48 0.34 -0.55 8.28 8.56 2f1dA1 THR 65 HA 0.02 0.12 0.77 -0.75 4.39 4.55 2f1dA1 THR 65 HB 0.02 0.02 0.07 -0.04 4.32 4.39 2f1dA1 THR 65 HG23 0.01 0.01 0.08 -0.04 1.22 1.29 2f1dA1 GLY 66 H 0.05 0.17 0.18 -0.55 8.43 8.28 2f1dA1 GLY 66 HA2 0.07 0.42 0.90 -0.51 4.01 4.88 2f1dA1 GLY 66 HA3 0.07 -0.13 0.38 -0.51 4.01 3.82 2f1dA1 ASP 67 H 0.12 0.13 0.14 -0.55 8.40 8.24 2f1dA1 ASP 67 HA 0.27 0.17 0.34 -0.75 4.63 4.65 2f1dA1 ASP 67 HB2 0.01 -0.10 0.12 -0.04 2.71 2.70 2f1dA1 ASP 67 HB3 -0.08 -0.02 0.26 -0.04 2.70 2.81 2f1dA1 VAL 68 H 0.12 0.52 -0.26 -0.55 8.24 8.07 2f1dA1 VAL 68 HA 0.04 0.05 0.29 -0.75 4.13 3.76 2f1dA1 VAL 68 HB 0.11 0.01 0.16 -0.04 2.12 2.36 2f1dA1 VAL 68 HG13 0.05 0.00 -0.09 -0.04 0.97 0.90 2f1dA1 VAL 68 HG23 0.06 0.01 0.10 -0.04 0.95 1.08 2f1dA1 HIS 69 H 0.48 0.07 -0.28 -0.55 8.41 8.13 2f1dA1 HIS 69 HA 0.00 0.05 0.31 -0.75 4.63 4.23 2f1dA1 HIS 69 HB2 0.00 0.04 0.05 -0.04 3.26 3.32 2f1dA1 HIS 69 HB3 0.01 -0.01 0.09 -0.04 3.20 3.24 2f1dA1 HIS 69 HD2 0.01 0.02 -0.06 -0.04 6.97 6.90 2f1dA1 HIS 69 HE1 0.03 0.00 0.02 -0.04 7.75 7.76 2f1dA1 ILE 70 H -0.59 0.37 -0.04 -0.55 8.25 7.44 2f1dA1 ILE 70 HA -0.20 0.08 0.68 -0.75 4.18 3.99 2f1dA1 ILE 70 HB -0.29 0.06 0.21 -0.04 1.89 1.83 2f1dA1 ILE 70 HG12 -0.25 0.03 0.06 -0.04 1.49 1.28 2f1dA1 ILE 70 HG13 -0.92 -0.04 0.07 -0.04 1.21 0.28 2f1dA1 ILE 70 HG23 -0.18 -0.03 -0.10 -0.04 0.93 0.58 2f1dA1 ILE 70 HD13 -0.06 -0.02 0.05 -0.04 0.88 0.81 2f1dA1 ASP 71 H -0.14 0.52 0.04 -0.55 8.40 8.27 2f1dA1 ASP 71 HA -0.07 0.14 0.65 -0.75 4.63 4.60 2f1dA1 ASP 71 HB2 -0.19 0.12 -0.44 -0.04 2.71 2.16 2f1dA1 ASP 71 HB3 -0.18 -0.27 -0.13 -0.04 2.70 2.07 2f1dA1 ASP 72 H -0.03 0.18 0.18 -0.55 8.40 8.19 2f1dA1 ASP 72 HA 0.02 0.21 0.80 -0.75 4.63 4.90 2f1dA1 ASP 72 HB2 -0.00 -0.01 0.14 -0.04 2.71 2.80 2f1dA1 ASP 72 HB3 0.09 -0.06 0.11 -0.04 2.70 2.80 2f1dA1 HIS 73 H -0.01 0.12 -0.15 -0.55 8.41 7.83 2f1dA1 HIS 73 HA -0.06 0.05 0.12 -0.75 4.63 3.99 2f1dA1 HIS 73 HB2 -0.09 0.02 0.07 -0.04 3.26 3.22 2f1dA1 HIS 73 HB3 -0.22 0.00 0.03 -0.04 3.20 2.96 2f1dA1 HIS 73 HD2 0.03 -0.04 -0.04 -0.04 6.97 6.88 2f1dA1 HIS 73 HE1 0.24 0.07 -0.08 -0.04 7.75 7.94 2f1dA1 HIS 74 H -0.10 0.13 -0.17 -0.55 8.41 7.73 2f1dA1 HIS 74 HA 0.04 0.15 0.38 -0.75 4.63 4.45 2f1dA1 HIS 74 HB2 0.03 -0.08 0.01 -0.04 3.26 3.18 2f1dA1 HIS 74 HB3 0.03 0.03 -0.06 -0.04 3.20 3.16 2f1dA1 HIS 74 HD2 0.23 0.01 -0.11 -0.04 6.97 7.06 2f1dA1 HIS 74 HE1 -0.02 0.07 -0.00 -0.04 7.75 7.76 2f1dA1 THR 75 H 0.08 0.11 -0.26 -0.55 8.28 7.65 2f1dA1 THR 75 HA 0.05 0.05 0.27 -0.75 4.39 4.01 2f1dA1 THR 75 HB 0.05 0.07 0.03 -0.04 4.32 4.43 2f1dA1 THR 75 HG23 0.04 0.03 -0.18 -0.04 1.22 1.07 2f1dA1 ASN 76 H 0.01 0.63 -0.11 -0.55 8.53 8.52 2f1dA1 ASN 76 HA 0.09 -0.01 0.36 -0.75 4.76 4.44 2f1dA1 ASN 76 HB2 0.07 -0.01 0.01 -0.04 2.88 2.90 2f1dA1 ASN 76 HB3 -0.11 0.12 -0.01 -0.04 2.79 2.75 2f1dA1 ASN 76 HD21 0.16 0.25 -0.06 -0.04 7.03 7.34 2f1dA1 ASN 76 HD22 -0.11 0.02 -0.17 -0.04 7.74 7.44 2f1dA1 GLU 77 H -0.15 0.39 -0.42 -0.55 8.60 7.88 2f1dA1 GLU 77 HA -0.28 0.04 0.26 -0.75 4.29 3.55 2f1dA1 GLU 77 HB2 -0.71 0.01 0.06 -0.04 2.09 1.40 2f1dA1 GLU 77 HB3 -0.17 0.09 0.13 -0.04 1.99 1.99 2f1dA1 GLU 77 HG2 -0.11 0.00 -0.24 -0.04 2.34 1.96 2f1dA1 GLU 77 HG3 -0.25 -0.01 0.03 -0.04 2.34 2.07 2f1dA1 ASP 78 H -0.04 0.43 -0.16 -0.55 8.40 8.08 2f1dA1 ASP 78 HA -0.04 0.09 0.48 -0.75 4.63 4.40 2f1dA1 ASP 78 HB2 0.00 0.04 0.05 -0.04 2.71 2.77 2f1dA1 ASP 78 HB3 -0.01 -0.02 -0.07 -0.04 2.70 2.57 2f1dA1 ILE 79 H 0.01 0.49 -0.16 -0.55 8.25 8.04 2f1dA1 ILE 79 HA 0.01 0.07 0.47 -0.75 4.18 3.98 2f1dA1 ILE 79 HB 0.11 0.08 0.07 -0.04 1.89 2.11 2f1dA1 ILE 79 HG12 0.02 -0.01 -0.05 -0.04 1.49 1.40 2f1dA1 ILE 79 HG13 0.03 0.04 -0.05 -0.04 1.21 1.19 2f1dA1 ILE 79 HG23 0.12 -0.00 -0.21 -0.04 0.93 0.79 2f1dA1 ILE 79 HD13 0.03 -0.02 -0.14 -0.04 0.88 0.71 2f1dA1 ALA 80 H -0.04 0.41 -0.13 -0.55 8.40 8.09 2f1dA1 ALA 80 HA -0.48 0.03 0.42 -0.75 4.34 3.56 2f1dA1 ALA 80 HB3 -0.56 0.04 0.12 -0.04 1.41 0.97 2f1dA1 LEU 81 H -0.12 0.49 -0.25 -0.55 8.37 7.94 2f1dA1 LEU 81 HA -0.09 0.12 0.22 -0.75 4.35 3.84 2f1dA1 LEU 81 HB2 -0.06 -0.01 0.15 -0.04 1.64 1.68 2f1dA1 LEU 81 HB3 -0.04 -0.00 -0.07 -0.04 1.64 1.48 2f1dA1 LEU 81 HG -0.07 0.11 0.08 -0.04 1.64 1.72 2f1dA1 LEU 81 HD13 -0.03 -0.04 -0.07 -0.04 0.93 0.75 2f1dA1 LEU 81 HD23 -0.03 0.03 0.02 -0.04 0.89 0.86 2f1dA1 ALA 82 H -0.05 0.35 -0.50 -0.55 8.40 7.66 2f1dA1 ALA 82 HA -0.03 0.04 0.37 -0.75 4.34 3.97 2f1dA1 ALA 82 HB3 -0.01 0.02 -0.00 -0.04 1.41 1.38 2f1dA1 ILE 83 H -0.06 0.51 -0.18 -0.55 8.25 7.97 2f1dA1 ILE 83 HA -0.01 0.01 0.29 -0.75 4.18 3.71 2f1dA1 ILE 83 HB -0.09 0.05 0.16 -0.04 1.89 1.97 2f1dA1 ILE 83 HG12 0.05 -0.01 -0.08 -0.04 1.49 1.41 2f1dA1 ILE 83 HG13 0.02 0.03 -0.04 -0.04 1.21 1.18 2f1dA1 ILE 83 HG23 0.04 -0.00 -0.17 -0.04 0.93 0.76 2f1dA1 ILE 83 HD13 0.17 -0.04 -0.16 -0.04 0.88 0.80 2f1dA1 GLY 84 H -0.10 0.49 -0.05 -0.55 8.43 8.22 2f1dA1 GLY 84 HA2 -0.03 0.03 0.38 -0.51 4.01 3.88 2f1dA1 GLY 84 HA3 -0.06 0.12 0.30 -0.51 4.01 3.86 2f1dA1 THR 85 H -0.04 0.31 -0.47 -0.55 8.28 7.53 2f1dA1 THR 85 HA -0.02 0.19 0.47 -0.75 4.39 4.27 2f1dA1 THR 85 HB -0.02 0.07 0.13 -0.04 4.32 4.46 2f1dA1 THR 85 HG23 -0.01 -0.01 -0.09 -0.04 1.22 1.06 2f1dA1 ALA 86 H -0.02 0.63 -0.05 -0.55 8.40 8.42 2f1dA1 ALA 86 HA -0.01 0.02 0.45 -0.75 4.34 4.04 2f1dA1 ALA 86 HB3 -0.01 -0.00 -0.11 -0.04 1.41 1.25 2f1dA1 LEU 87 H -0.03 0.47 -0.33 -0.55 8.37 7.93 2f1dA1 LEU 87 HA -0.06 0.03 0.48 -0.75 4.35 4.04 2f1dA1 LEU 87 HB2 -0.05 0.01 -0.01 -0.04 1.64 1.56 2f1dA1 LEU 87 HB3 -0.03 0.16 0.09 -0.04 1.64 1.82 2f1dA1 LEU 87 HG -0.05 0.06 -0.13 -0.04 1.64 1.48 2f1dA1 LEU 87 HD13 -0.16 -0.01 -0.02 -0.04 0.93 0.69 2f1dA1 LEU 87 HD23 0.00 -0.03 -0.11 -0.04 0.89 0.71 2f1dA1 LEU 88 H -0.03 0.29 -0.35 -0.55 8.37 7.73 2f1dA1 LEU 88 HA -0.02 0.09 0.50 -0.75 4.35 4.17 2f1dA1 LEU 88 HB2 -0.02 0.17 0.23 -0.04 1.64 1.98 2f1dA1 LEU 88 HB3 -0.02 0.11 0.22 -0.04 1.64 1.91 2f1dA1 LEU 88 HG -0.01 -0.09 -0.06 -0.04 1.64 1.43 2f1dA1 LEU 88 HD13 -0.02 0.06 0.08 -0.04 0.93 1.01 2f1dA1 LEU 88 HD23 -0.01 0.04 0.05 -0.04 0.89 0.92 2f1dA1 LYS 89 H -0.02 0.31 -0.12 -0.55 8.42 8.04 2f1dA1 LYS 89 HA -0.01 0.06 0.54 -0.75 4.32 4.16 2f1dA1 LYS 89 HB2 -0.01 0.01 0.20 -0.04 1.87 2.02 2f1dA1 LYS 89 HB3 -0.01 -0.01 0.06 -0.04 1.79 1.78 2f1dA1 LYS 89 HG2 -0.01 -0.04 0.09 -0.04 1.46 1.46 2f1dA1 LYS 89 HG3 -0.01 0.08 0.08 -0.04 1.46 1.57 2f1dA1 LYS 89 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.63 2f1dA1 LYS 89 HD3 -0.01 -0.06 0.12 -0.04 1.68 1.69 2f1dA1 LYS 89 HE2 -0.01 -0.03 0.09 -0.04 2.99 3.00 2f1dA1 LYS 89 HE3 -0.01 -0.02 0.05 -0.04 2.99 2.97 2f1dA1 ALA 90 H -0.02 0.37 -0.26 -0.55 8.40 7.94 2f1dA1 ALA 90 HA -0.01 0.03 0.15 -0.75 4.34 3.75 2f1dA1 ALA 90 HB3 -0.03 0.00 -0.00 -0.04 1.41 1.34 2f1dA1 LEU 91 H -0.02 0.24 -0.48 -0.55 8.37 7.56 2f1dA1 LEU 91 HA -0.02 0.01 0.32 -0.75 4.35 3.91 2f1dA1 LEU 91 HB2 -0.02 0.16 0.17 -0.04 1.64 1.90 2f1dA1 LEU 91 HB3 -0.02 -0.04 -0.03 -0.04 1.64 1.52 2f1dA1 LEU 91 HG -0.04 0.18 0.08 -0.04 1.64 1.82 2f1dA1 LEU 91 HD13 -0.03 -0.02 -0.02 -0.04 0.93 0.82 2f1dA1 LEU 91 HD23 -0.02 -0.03 0.01 -0.04 0.89 0.81 2f1dA1 GLY 92 H -0.01 0.26 -0.21 -0.55 8.43 7.92 2f1dA1 GLY 92 HA2 -0.01 0.04 0.31 -0.51 4.01 3.85 2f1dA1 GLY 92 HA3 -0.01 0.01 0.52 -0.51 4.01 4.02 2f1dA1 GLU 93 H -0.00 0.10 0.18 -0.55 8.60 8.32 2f1dA1 GLU 93 HA -0.01 0.17 0.57 -0.75 4.29 4.27 2f1dA1 ARG 94 H -0.01 0.22 -0.38 -0.55 8.46 7.75 2f1dA1 ARG 94 HA -0.01 0.12 0.23 -0.75 4.34 3.94 2f1dA1 ARG 94 HB2 -0.01 0.09 -0.27 -0.04 1.90 1.67 2f1dA1 ARG 94 HB3 -0.02 -0.02 0.11 -0.04 1.80 1.83 2f1dA1 ARG 94 HG2 -0.02 0.01 -0.09 -0.04 1.67 1.53 2f1dA1 ARG 94 HG3 -0.02 0.17 -0.26 -0.04 1.67 1.52 2f1dA1 ARG 94 HD2 -0.03 0.03 -0.01 -0.04 3.22 3.16 2f1dA1 ARG 94 HD3 -0.03 -0.02 -0.04 -0.04 3.22 3.10 2f1dA1 LYS 95 H 0.00 0.08 0.01 -0.55 8.42 7.96 2f1dA1 LYS 95 HA 0.00 0.13 0.62 -0.75 4.32 4.32 2f1dA1 GLY 96 H 0.01 0.19 0.23 -0.55 8.43 8.31 2f1dA1 GLY 96 HA2 0.02 0.01 0.38 -0.51 4.01 3.90 2f1dA1 GLY 96 HA3 0.01 -0.01 0.28 -0.51 4.01 3.79 2f1dA1 ILE 97 H 0.01 0.06 -0.68 -0.55 8.25 7.10 2f1dA1 ILE 97 HA 0.02 0.25 0.70 -0.75 4.18 4.40 2f1dA1 ILE 97 HB 0.01 0.21 0.03 -0.04 1.89 2.10 2f1dA1 ILE 97 HG12 -0.00 -0.04 -0.23 -0.04 1.49 1.18 2f1dA1 ILE 97 HG13 -0.01 -0.07 -0.19 -0.04 1.21 0.90 2f1dA1 ILE 97 HG23 0.01 0.03 -0.14 -0.04 0.93 0.79 2f1dA1 ILE 97 HD13 -0.02 0.04 0.03 -0.04 0.88 0.89 2f1dA1 ASN 98 H 0.03 0.57 0.10 -0.55 8.53 8.69 2f1dA1 ASN 98 HA 0.08 -0.03 0.42 -0.75 4.76 4.47 2f1dA1 ASN 98 HB2 0.06 0.19 0.18 -0.04 2.88 3.27 2f1dA1 ASN 98 HB3 0.11 -0.06 0.00 -0.04 2.79 2.80 2f1dA1 ASN 98 HD21 0.03 -0.13 -0.09 -0.04 7.03 6.79 2f1dA1 ASN 98 HD22 0.03 0.59 0.15 -0.04 7.74 8.47 2f1dA1 ARG 99 H 0.01 0.45 -0.10 -0.55 8.46 8.27 2f1dA1 ARG 99 HA -0.09 0.05 0.37 -0.75 4.34 3.92 2f1dA1 ARG 99 HB2 -0.03 0.12 -0.41 -0.04 1.90 1.53 2f1dA1 ARG 99 HB3 -0.31 -0.01 0.23 -0.04 1.80 1.66 2f1dA1 ARG 99 HG2 -0.26 -0.14 0.05 -0.04 1.67 1.28 2f1dA1 ARG 99 HG3 -0.10 0.06 0.04 -0.04 1.67 1.63 2f1dA1 ARG 99 HD2 -0.08 0.02 0.01 -0.04 3.22 3.13 2f1dA1 ARG 99 HD3 -0.11 -0.01 -0.01 -0.04 3.22 3.05 2f1dA1 PHE 100 H 0.25 0.40 -0.46 -0.55 8.34 7.98 2f1dA1 PHE 100 HA 0.04 0.19 0.91 -0.75 4.62 4.99 2f1dA1 PHE 100 HB2 0.03 -0.01 0.06 -0.04 3.15 3.19 2f1dA1 PHE 100 HB3 0.04 0.04 -0.01 -0.04 3.06 3.09 2f1dA1 PHE 100 HD2 0.03 0.15 0.06 -0.04 7.28 7.49 2f1dA1 PHE 100 HE2 0.03 -0.01 -0.01 -0.04 7.38 7.35 2f1dA1 PHE 100 HZ 0.02 -0.03 -0.02 -0.04 7.32 7.25 2f1dA1 GLY 101 H 0.13 0.52 0.28 -0.55 8.43 8.82 2f1dA1 GLY 101 HA2 0.10 0.17 0.86 -0.51 4.01 4.64 2f1dA1 GLY 101 HA3 0.07 0.11 0.38 -0.51 4.01 4.07 2f1dA1 ASP 102 H 0.13 0.25 0.13 -0.55 8.40 8.37 2f1dA1 ASP 102 HA 0.14 0.17 0.80 -0.75 4.63 4.99 2f1dA1 ASP 102 HB2 0.14 0.11 -0.30 -0.04 2.71 2.62 2f1dA1 ASP 102 HB3 0.14 -0.01 0.04 -0.04 2.70 2.82 2f1dA1 PHE 103 H 0.20 0.53 0.31 -0.55 8.34 8.84 2f1dA1 PHE 103 HA 0.08 0.05 0.67 -0.75 4.62 4.67 2f1dA1 PHE 103 HB2 0.04 0.07 -0.47 -0.04 3.15 2.75 2f1dA1 PHE 103 HB3 0.05 0.01 -0.07 -0.04 3.06 3.00 2f1dA1 PHE 103 HD2 0.04 0.01 -0.04 -0.04 7.28 7.26 2f1dA1 PHE 103 HE2 0.03 -0.04 -0.02 -0.04 7.38 7.32 2f1dA1 PHE 103 HZ 0.03 -0.04 0.03 -0.04 7.32 7.30 2f1dA1 THR 104 H -0.66 0.24 0.18 -0.55 8.28 7.50 2f1dA1 THR 104 HA -0.02 0.33 1.03 -0.75 4.39 4.98 2f1dA1 THR 104 HB -0.22 0.00 0.12 -0.04 4.32 4.19 2f1dA1 THR 104 HG23 -0.08 -0.01 -0.27 -0.04 1.22 0.82 2f1dA1 ALA 105 H -0.03 0.51 0.29 -0.55 8.40 8.63 2f1dA1 ALA 105 HA -0.08 0.23 0.95 -0.75 4.34 4.69 2f1dA1 ALA 105 HB3 0.12 0.03 -0.02 -0.04 1.41 1.51 2f1dA1 PRO 106 HA -0.01 0.23 0.89 -0.51 4.44 5.04 2f1dA1 PRO 106 HB2 -0.02 0.00 0.00 -0.04 2.28 2.23 2f1dA1 PRO 106 HB3 -0.02 0.03 0.08 -0.04 2.02 2.06 2f1dA1 PRO 106 HG2 -0.01 -0.02 0.08 -0.04 2.03 2.05 2f1dA1 PRO 106 HG3 -0.03 0.04 0.05 -0.04 2.03 2.06 2f1dA1 PRO 106 HD2 -0.00 0.10 0.28 -0.04 3.68 4.02 2f1dA1 PRO 106 HD3 -0.07 0.20 0.09 -0.04 3.65 3.83 2f1dA1 LEU 107 H -0.02 0.34 -0.08 -0.55 8.37 8.06 2f1dA1 LEU 107 HA -0.07 0.11 0.24 -0.75 4.35 3.88 2f1dA1 LEU 107 HB2 -0.06 0.14 0.12 -0.04 1.64 1.80 2f1dA1 LEU 107 HB3 -0.05 0.00 0.13 -0.04 1.64 1.68 2f1dA1 LEU 107 HG -0.48 -0.17 -0.00 -0.04 1.64 0.94 2f1dA1 LEU 107 HD13 -0.23 0.02 -0.13 -0.04 0.93 0.55 2f1dA1 LEU 107 HD23 -0.02 0.00 -0.03 -0.04 0.89 0.81 2f1dA1 ASP 108 H -0.07 0.21 -0.00 -0.55 8.40 7.98 2f1dA1 ASP 108 HA -0.03 0.10 0.33 -0.75 4.63 4.28 2f1dA1 ASP 108 HB2 -0.21 0.04 0.18 -0.04 2.71 2.69 2f1dA1 ASP 108 HB3 0.04 -0.01 0.24 -0.04 2.70 2.93 2f1dA1 GLU 109 H 0.09 0.06 0.27 -0.55 8.60 8.47 2f1dA1 GLU 109 HA 0.03 0.18 0.31 -0.75 4.29 4.05 2f1dA1 GLU 109 HB2 0.05 0.08 0.12 -0.04 2.09 2.29 2f1dA1 GLU 109 HB3 0.08 0.00 0.15 -0.04 1.99 2.18 2f1dA1 GLU 109 HG2 0.07 -0.03 -0.24 -0.04 2.34 2.09 2f1dA1 GLU 109 HG3 0.07 0.04 0.06 -0.04 2.34 2.47 2f1dA1 ALA 110 H 0.05 0.30 -0.29 -0.55 8.40 7.91 2f1dA1 ALA 110 HA 0.04 0.13 0.09 -0.75 4.34 3.85 2f1dA1 ALA 110 HB3 0.07 -0.01 -0.04 -0.04 1.41 1.38 2f1dA1 LEU 111 H 0.01 0.40 0.08 -0.55 8.37 8.32 2f1dA1 LEU 111 HA -0.01 0.24 0.74 -0.75 4.35 4.57 2f1dA1 LEU 111 HB2 -0.01 0.13 -0.34 -0.04 1.64 1.39 2f1dA1 LEU 111 HB3 -0.01 -0.12 0.01 -0.04 1.64 1.48 2f1dA1 LEU 111 HG -0.02 -0.04 -0.29 -0.04 1.64 1.24 2f1dA1 LEU 111 HD13 -0.05 0.03 -0.26 -0.04 0.93 0.61 2f1dA1 LEU 111 HD23 -0.03 0.00 -0.13 -0.04 0.89 0.69 2f1dA1 ILE 112 H 0.00 0.62 0.25 -0.55 8.25 8.58 2f1dA1 ILE 112 HA 0.01 0.22 1.08 -0.75 4.18 4.73 2f1dA1 ILE 112 HB 0.01 0.10 -0.07 -0.04 1.89 1.89 2f1dA1 ILE 112 HG12 0.01 -0.12 -0.16 -0.04 1.49 1.18 2f1dA1 ILE 112 HG13 0.01 0.06 -0.13 -0.04 1.21 1.11 2f1dA1 ILE 112 HG23 -0.05 0.01 -0.12 -0.04 0.93 0.73 2f1dA1 ILE 112 HD13 -0.01 -0.00 -0.07 -0.04 0.88 0.75 2f1dA1 HIS 113 H 0.08 0.63 0.42 -0.55 8.41 8.99 2f1dA1 HIS 113 HA -0.02 0.15 0.86 -0.75 4.63 4.86 2f1dA1 HIS 113 HB2 -0.03 -0.01 -0.01 -0.04 3.26 3.16 2f1dA1 HIS 113 HB3 -0.02 -0.06 0.12 -0.04 3.20 3.20 2f1dA1 HIS 113 HD2 -0.00 -0.01 -0.14 -0.04 6.97 6.77 2f1dA1 HIS 113 HE1 0.01 0.01 -0.11 -0.04 7.75 7.61 2f1dA1 VAL 114 H -0.03 0.48 0.27 -0.55 8.24 8.41 2f1dA1 VAL 114 HA -0.17 0.29 1.04 -0.75 4.13 4.54 2f1dA1 VAL 114 HB 0.08 0.13 -0.02 -0.04 2.12 2.27 2f1dA1 VAL 114 HG13 0.09 -0.03 -0.24 -0.04 0.97 0.75 2f1dA1 VAL 114 HG23 -0.01 -0.03 -0.30 -0.04 0.95 0.56 2f1dA1 SER 115 H -0.07 0.44 0.18 -0.55 8.46 8.46 2f1dA1 SER 115 HA 0.05 0.27 0.97 -0.75 4.49 5.02 2f1dA1 SER 115 HB2 -0.31 -0.10 -0.23 -0.04 3.95 3.27 2f1dA1 SER 115 HB3 0.05 -0.07 0.18 -0.04 3.93 4.04 2f1dA1 LEU 116 H 0.09 0.18 0.12 -0.55 8.37 8.22 2f1dA1 LEU 116 HA 0.08 0.28 1.01 -0.75 4.35 4.97 2f1dA1 LEU 116 HB2 0.06 0.06 0.04 -0.04 1.64 1.76 2f1dA1 LEU 116 HB3 0.11 -0.09 0.01 -0.04 1.64 1.62 2f1dA1 LEU 116 HG 0.06 -0.08 -0.03 -0.04 1.64 1.56 2f1dA1 LEU 116 HD13 0.01 0.02 -0.21 -0.04 0.93 0.72 2f1dA1 LEU 116 HD23 0.03 -0.02 -0.23 -0.04 0.89 0.63 2f1dA1 ASP 117 H 0.02 0.52 0.38 -0.55 8.40 8.77 2f1dA1 ASP 117 HA -0.24 0.26 0.71 -0.75 4.63 4.60 2f1dA1 ASP 117 HB2 0.02 0.05 0.00 -0.04 2.71 2.74 2f1dA1 ASP 117 HB3 -0.00 -0.08 0.18 -0.04 2.70 2.76 2f1dA1 LEU 118 H -0.18 0.68 0.17 -0.55 8.37 8.49 2f1dA1 LEU 118 HA -0.05 -0.01 0.73 -0.75 4.35 4.26 2f1dA1 LEU 118 HB2 -0.09 0.05 0.25 -0.04 1.64 1.81 2f1dA1 LEU 118 HB3 -0.05 0.04 0.08 -0.04 1.64 1.67 2f1dA1 LEU 118 HG -0.05 0.04 0.01 -0.04 1.64 1.60 2f1dA1 LEU 118 HD13 -0.03 0.03 -0.09 -0.04 0.93 0.80 2f1dA1 LEU 118 HD23 -0.01 -0.02 -0.11 -0.04 0.89 0.70 2f1dA1 SER 119 H -0.05 0.26 0.27 -0.55 8.46 8.40 2f1dA1 SER 119 HA -0.08 0.17 0.37 -0.75 4.49 4.19 2f1dA1 SER 119 HB2 -0.02 -0.02 0.07 -0.04 3.95 3.94 2f1dA1 SER 119 HB3 -0.07 -0.04 -0.05 -0.04 3.93 3.73 2f1dA1 GLY 120 H -0.03 0.27 -0.01 -0.55 8.43 8.12 2f1dA1 GLY 120 HA2 -0.01 0.05 0.40 -0.51 4.01 3.94 2f1dA1 GLY 120 HA3 -0.01 0.04 0.62 -0.51 4.01 4.15 2f1dA1 ARG 121 H -0.01 0.07 -0.46 -0.55 8.46 7.51 2f1dA1 ARG 121 HA 0.01 0.17 0.71 -0.75 4.34 4.48 2f1dA1 ARG 121 HB2 0.01 -0.05 -0.07 -0.04 1.90 1.75 2f1dA1 ARG 121 HB3 0.02 -0.00 -0.15 -0.04 1.80 1.63 2f1dA1 ARG 121 HG2 0.01 -0.00 -0.02 -0.04 1.67 1.61 2f1dA1 ARG 121 HG3 0.00 0.10 -0.26 -0.04 1.67 1.47 2f1dA1 ARG 121 HD2 0.01 -0.05 -0.05 -0.04 3.22 3.09 2f1dA1 ARG 121 HD3 0.00 0.00 -0.05 -0.04 3.22 3.14 2f1dA1 PRO 122 HA 0.02 0.32 0.54 -0.51 4.44 4.82 2f1dA1 PRO 122 HB2 0.01 -0.08 -0.11 -0.04 2.28 2.06 2f1dA1 PRO 122 HB3 0.00 0.15 0.05 -0.04 2.02 2.18 2f1dA1 PRO 122 HG2 0.02 -0.04 0.09 -0.04 2.03 2.07 2f1dA1 PRO 122 HG3 0.01 0.10 0.08 -0.04 2.03 2.18 2f1dA1 PRO 122 HD2 0.02 0.06 0.17 -0.04 3.68 3.89 2f1dA1 PRO 122 HD3 0.01 0.23 0.05 -0.04 3.65 3.89 2f1dA1 TYR 123 H 0.05 0.62 0.35 -0.55 8.29 8.75 2f1dA1 TYR 123 HA -0.03 -0.01 0.26 -0.75 4.56 4.03 2f1dA1 TYR 123 HB2 -0.01 0.21 0.12 -0.04 3.06 3.33 2f1dA1 TYR 123 HB3 -0.05 -0.04 0.01 -0.04 2.98 2.87 2f1dA1 TYR 123 HD2 -0.11 -0.01 -0.12 -0.04 7.15 6.87 2f1dA1 TYR 123 HE2 0.10 -0.04 -0.09 -0.04 6.85 6.77 2f1dA1 LEU 124 H -0.56 0.17 0.08 -0.55 8.37 7.51 2f1dA1 LEU 124 HA -0.27 0.32 1.07 -0.75 4.35 4.71 2f1dA1 LEU 124 HB2 -0.15 0.05 -0.04 -0.04 1.64 1.46 2f1dA1 LEU 124 HB3 -0.24 -0.06 0.13 -0.04 1.64 1.43 2f1dA1 LEU 124 HG -0.08 -0.04 -0.54 -0.04 1.64 0.94 2f1dA1 LEU 124 HD13 -0.04 0.06 -0.09 -0.04 0.93 0.82 2f1dA1 LEU 124 HD23 -0.16 -0.04 -0.17 -0.04 0.89 0.47 2f1dA1 GLY 125 H -0.29 0.49 0.19 -0.55 8.43 8.28 2f1dA1 GLY 125 HA2 -0.00 0.09 0.84 -0.51 4.01 4.43 2f1dA1 GLY 125 HA3 0.26 0.00 0.38 -0.51 4.01 4.14 2f1dA1 TYR 126 H 0.11 0.19 0.04 -0.55 8.29 8.09 2f1dA1 TYR 126 HA -0.05 0.16 0.89 -0.75 4.56 4.81 2f1dA1 TYR 126 HB2 -0.08 0.07 -0.41 -0.04 3.06 2.59 2f1dA1 TYR 126 HB3 -0.05 0.02 0.07 -0.04 2.98 2.97 2f1dA1 TYR 126 HD2 -0.06 0.06 -0.05 -0.04 7.15 7.06 2f1dA1 TYR 126 HE2 0.06 0.03 -0.12 -0.04 6.85 6.78 2f1dA1 ASN 127 H -0.19 0.56 0.10 -0.55 8.53 8.45 2f1dA1 ASN 127 HA -0.03 0.17 0.79 -0.75 4.76 4.93 2f1dA1 ASN 127 HB2 -0.04 -0.10 0.32 -0.04 2.88 3.02 2f1dA1 ASN 127 HB3 -0.01 0.04 0.10 -0.04 2.79 2.88 2f1dA1 ASN 127 HD21 0.08 -0.01 -0.09 -0.04 7.03 6.96 2f1dA1 ASN 127 HD22 0.04 0.05 -0.08 -0.04 7.74 7.71 2f1dA1 LEU 128 H -0.22 0.35 -0.02 -0.55 8.37 7.94 2f1dA1 LEU 128 HA -0.16 0.13 0.71 -0.75 4.35 4.28 2f1dA1 LEU 128 HB2 -1.10 -0.02 -0.19 -0.04 1.64 0.29 2f1dA1 LEU 128 HB3 -0.24 -0.02 -0.17 -0.04 1.64 1.17 2f1dA1 LEU 128 HG -0.12 -0.01 -0.15 -0.04 1.64 1.32 2f1dA1 LEU 128 HD13 -0.28 0.03 -0.28 -0.04 0.93 0.36 2f1dA1 LEU 128 HD23 -0.06 -0.01 -0.19 -0.04 0.89 0.60 2f1dA1 GLU 129 H -0.03 0.25 -0.03 -0.55 8.60 8.24 2f1dA1 GLU 129 HA 0.02 0.15 0.78 -0.75 4.29 4.49 2f1dA1 ILE 130 H 0.04 0.21 -0.05 -0.55 8.25 7.90 2f1dA1 ILE 130 HA 0.04 0.15 0.71 -0.75 4.18 4.32 2f1dA1 ILE 130 HB 0.06 0.04 0.12 -0.04 1.89 2.06 2f1dA1 ILE 130 HG12 0.08 -0.03 -0.07 -0.04 1.49 1.43 2f1dA1 ILE 130 HG13 0.06 -0.07 -0.27 -0.04 1.21 0.89 2f1dA1 ILE 130 HG23 0.05 -0.03 -0.05 -0.04 0.93 0.86 2f1dA1 ILE 130 HD13 0.15 0.01 -0.07 -0.04 0.88 0.92 2f1dA1 PRO 131 HA 0.01 0.10 0.20 -0.51 4.44 4.25 2f1dA1 PRO 131 HB2 0.01 -0.01 0.02 -0.04 2.28 2.26 2f1dA1 PRO 131 HB3 0.01 0.07 0.09 -0.04 2.02 2.15 2f1dA1 PRO 131 HG2 0.01 -0.12 0.13 -0.04 2.03 2.02 2f1dA1 PRO 131 HG3 0.02 0.17 0.15 -0.04 2.03 2.33 2f1dA1 PRO 131 HD2 0.03 -0.09 0.20 -0.04 3.68 3.79 2f1dA1 PRO 131 HD3 0.02 0.40 0.25 -0.04 3.65 4.29 2f1dA1 THR 132 H 0.01 0.01 -0.26 -0.55 8.28 7.49 2f1dA1 THR 132 HA -0.00 0.27 0.98 -0.75 4.39 4.88 2f1dA1 THR 132 HB -0.01 -0.04 0.18 -0.04 4.32 4.41 2f1dA1 THR 132 HG23 -0.00 0.02 -0.04 -0.04 1.22 1.15 2f1dA1 GLN 133 H -0.01 0.19 0.15 -0.55 8.47 8.25 2f1dA1 GLN 133 HA -0.02 0.13 0.78 -0.75 4.36 4.51 2f1dA1 GLN 133 HB2 -0.02 0.04 0.08 -0.04 2.15 2.21 2f1dA1 GLN 133 HB3 -0.02 -0.04 0.17 -0.04 2.02 2.10 2f1dA1 GLN 133 HG2 -0.01 0.04 -0.05 -0.04 2.40 2.34 2f1dA1 GLN 133 HG3 -0.01 0.03 -0.02 -0.04 2.39 2.36 2f1dA1 GLN 133 HE21 -0.01 0.02 0.01 -0.04 6.97 6.95 2f1dA1 GLN 133 HE22 -0.00 0.04 -0.01 -0.04 7.69 7.68 2f1dA1 ARG 134 H -0.03 0.13 -0.14 -0.55 8.46 7.87 2f1dA1 ARG 134 HA -0.05 0.25 0.29 -0.75 4.34 4.07 2f1dA1 ARG 134 HB2 -0.03 -0.07 -0.28 -0.04 1.90 1.48 2f1dA1 ARG 134 HB3 -0.03 0.11 -0.19 -0.04 1.80 1.65 2f1dA1 ARG 134 HG2 -0.02 -0.13 -0.48 -0.04 1.67 0.99 2f1dA1 ARG 134 HG3 -0.05 0.09 -0.19 -0.04 1.67 1.47 2f1dA1 ARG 134 HD2 -0.02 -0.04 -0.14 -0.04 3.22 2.98 2f1dA1 ARG 134 HD3 -0.02 0.02 -0.10 -0.04 3.22 3.08 2f1dA1 VAL 135 H -0.10 0.40 -0.04 -0.55 8.24 7.95 2f1dA1 VAL 135 HA -0.09 0.16 0.74 -0.75 4.13 4.18 2f1dA1 VAL 135 HB -0.45 0.01 -0.02 -0.04 2.12 1.62 2f1dA1 VAL 135 HG13 -0.05 0.01 -0.15 -0.04 0.97 0.74 2f1dA1 VAL 135 HG23 -0.56 -0.00 -0.02 -0.04 0.95 0.33 2f1dA1 GLY 136 H -0.05 0.21 0.01 -0.55 8.43 8.05 2f1dA1 GLY 136 HA2 -0.01 0.11 0.32 -0.51 4.01 3.91 2f1dA1 GLY 136 HA3 0.01 0.02 0.73 -0.51 4.01 4.26 2f1dA1 THR 137 H 0.05 0.10 0.12 -0.55 8.28 7.99 2f1dA1 THR 137 HA 0.01 0.27 0.76 -0.75 4.39 4.67 2f1dA1 THR 137 HB 0.02 0.07 0.14 -0.04 4.32 4.51 2f1dA1 THR 137 HG23 0.02 0.02 -0.10 -0.04 1.22 1.11 2f1dA1 TYR 138 H 0.07 0.31 -0.23 -0.55 8.29 7.89 2f1dA1 TYR 138 HA -0.01 0.05 0.53 -0.75 4.56 4.38 2f1dA1 TYR 138 HB2 0.01 -0.12 0.09 -0.04 3.06 3.00 2f1dA1 TYR 138 HB3 -0.25 0.07 0.13 -0.04 2.98 2.90 2f1dA1 TYR 138 HD2 -0.06 -0.04 -0.09 -0.04 7.15 6.92 2f1dA1 TYR 138 HE2 0.07 -0.00 -0.11 -0.04 6.85 6.77 2f1dA1 ASP 139 H -0.22 0.12 0.21 -0.55 8.40 7.96 2f1dA1 ASP 139 HA -0.13 0.29 0.58 -0.75 4.63 4.61 2f1dA1 ASP 139 HB2 -0.12 0.08 0.20 -0.04 2.71 2.83 2f1dA1 ASP 139 HB3 -0.22 -0.12 0.13 -0.04 2.70 2.44 2f1dA1 THR 140 H -0.09 0.38 0.13 -0.55 8.28 8.14 2f1dA1 THR 140 HA -0.06 0.07 0.22 -0.75 4.39 3.86 2f1dA1 THR 140 HB -0.03 -0.00 -0.04 -0.04 4.32 4.21 2f1dA1 THR 140 HG23 0.03 0.07 -0.09 -0.04 1.22 1.19 2f1dA1 GLN 141 H -0.06 0.11 -0.17 -0.55 8.47 7.81 2f1dA1 GLN 141 HA 0.03 0.14 0.40 -0.75 4.36 4.18 2f1dA1 GLN 141 HB2 -0.01 -0.05 0.02 -0.04 2.15 2.06 2f1dA1 GLN 141 HB3 0.02 0.03 -0.05 -0.04 2.02 1.99 2f1dA1 GLN 141 HG2 0.01 0.07 0.04 -0.04 2.40 2.48 2f1dA1 GLN 141 HG3 -0.00 -0.02 0.05 -0.04 2.39 2.38 2f1dA1 GLN 141 HE21 -0.00 0.03 0.01 -0.04 6.97 6.97 2f1dA1 GLN 141 HE22 0.00 0.04 0.01 -0.04 7.69 7.70 2f1dA1 LEU 142 H -0.16 0.27 -0.53 -0.55 8.37 7.41 2f1dA1 LEU 142 HA 0.02 0.04 0.25 -0.75 4.35 3.92 2f1dA1 LEU 142 HB2 -0.54 0.32 0.02 -0.04 1.64 1.40 2f1dA1 LEU 142 HB3 -0.05 -0.01 -0.09 -0.04 1.64 1.45 2f1dA1 LEU 142 HG -0.13 0.02 -0.08 -0.04 1.64 1.42 2f1dA1 LEU 142 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.79 2f1dA1 LEU 142 HD23 -0.22 -0.03 -0.03 -0.04 0.89 0.56 2f1dA1 VAL 143 H 0.10 0.38 -0.43 -0.55 8.24 7.74 2f1dA1 VAL 143 HA 0.27 0.05 0.45 -0.75 4.13 4.14 2f1dA1 VAL 143 HB 0.29 0.11 0.02 -0.04 2.12 2.50 2f1dA1 VAL 143 HG13 0.45 0.01 -0.15 -0.04 0.97 1.23 2f1dA1 VAL 143 HG23 0.38 -0.01 -0.03 -0.04 0.95 1.26 2f1dA1 GLU 144 H 0.04 0.30 -0.14 -0.55 8.60 8.26 2f1dA1 GLU 144 HA -0.63 0.10 0.48 -0.75 4.29 3.48 2f1dA1 GLU 144 HB2 -0.71 0.01 0.07 -0.04 2.09 1.42 2f1dA1 GLU 144 HB3 -0.21 0.11 0.11 -0.04 1.99 1.96 2f1dA1 GLU 144 HG2 -0.33 -0.02 -0.27 -0.04 2.34 1.68 2f1dA1 GLU 144 HG3 -0.84 0.00 -0.02 -0.04 2.34 1.44 2f1dA1 HIS 145 H 0.05 0.23 -0.19 -0.55 8.41 7.96 2f1dA1 HIS 145 HA -0.09 0.08 0.31 -0.75 4.63 4.18 2f1dA1 HIS 145 HB2 -0.07 0.01 0.03 -0.04 3.26 3.19 2f1dA1 HIS 145 HB3 -0.09 0.05 -0.05 -0.04 3.20 3.07 2f1dA1 HIS 145 HD2 -0.11 -0.04 -0.06 -0.04 6.97 6.72 2f1dA1 HIS 145 HE1 -0.04 0.05 -0.02 -0.04 7.75 7.69 2f1dA1 PHE 146 H 0.18 0.42 -0.38 -0.55 8.34 8.00 2f1dA1 PHE 146 HA -0.12 0.02 0.41 -0.75 4.62 4.18 2f1dA1 PHE 146 HB2 -0.05 0.03 0.08 -0.04 3.15 3.17 2f1dA1 PHE 146 HB3 -0.33 0.14 0.11 -0.04 3.06 2.94 2f1dA1 PHE 146 HD2 -0.73 0.05 -0.08 -0.04 7.28 6.47 2f1dA1 PHE 146 HE2 -0.13 0.01 -0.12 -0.04 7.38 7.09 2f1dA1 PHE 146 HZ 0.02 0.04 -0.11 -0.04 7.32 7.22 2f1dA1 PHE 147 H 0.05 0.37 -0.14 -0.55 8.34 8.07 2f1dA1 PHE 147 HA -0.24 0.04 0.30 -0.75 4.62 3.97 2f1dA1 PHE 147 HB2 -0.09 0.08 0.05 -0.04 3.15 3.14 2f1dA1 PHE 147 HB3 -0.15 0.03 -0.00 -0.04 3.06 2.89 2f1dA1 PHE 147 HD2 -0.27 0.09 -0.02 -0.04 7.28 7.04 2f1dA1 PHE 147 HE2 -0.90 -0.02 -0.09 -0.04 7.38 6.33 2f1dA1 PHE 147 HZ -1.28 -0.01 -0.16 -0.04 7.32 5.83 2f1dA1 GLN 148 H -0.01 0.29 -0.50 -0.55 8.47 7.70 2f1dA1 GLN 148 HA -0.07 0.10 0.57 -0.75 4.36 4.20 2f1dA1 GLN 148 HB2 -0.13 0.08 0.03 -0.04 2.15 2.09 2f1dA1 GLN 148 HB3 -0.05 0.03 0.05 -0.04 2.02 2.01 2f1dA1 GLN 148 HG2 -0.14 -0.02 -0.05 -0.04 2.40 2.14 2f1dA1 GLN 148 HG3 -0.08 -0.01 -0.12 -0.04 2.39 2.14 2f1dA1 GLN 148 HE21 -0.13 -0.06 -0.01 -0.04 6.97 6.73 2f1dA1 GLN 148 HE22 -0.07 -0.01 -0.01 -0.04 7.69 7.56 2f1dA1 SER 149 H -0.00 0.55 -0.00 -0.55 8.46 8.46 2f1dA1 SER 149 HA -0.03 0.06 0.51 -0.75 4.49 4.27 2f1dA1 SER 149 HB2 -0.18 0.03 0.15 -0.04 3.95 3.90 2f1dA1 SER 149 HB3 -0.10 -0.00 0.04 -0.04 3.93 3.82 2f1dA1 LEU 150 H -0.26 0.50 -0.22 -0.55 8.37 7.83 2f1dA1 LEU 150 HA -0.18 0.10 0.26 -0.75 4.35 3.78 2f1dA1 LEU 150 HB2 -0.59 -0.02 0.03 -0.04 1.64 1.02 2f1dA1 LEU 150 HB3 -0.24 0.07 -0.01 -0.04 1.64 1.42 2f1dA1 LEU 150 HG -0.09 -0.06 0.02 -0.04 1.64 1.47 2f1dA1 LEU 150 HD13 -0.11 -0.01 -0.10 -0.04 0.93 0.67 2f1dA1 LEU 150 HD23 0.09 0.01 -0.25 -0.04 0.89 0.70 2f1dA1 VAL 151 H -0.08 0.22 -0.60 -0.55 8.24 7.24 2f1dA1 VAL 151 HA -0.01 0.04 0.35 -0.75 4.13 3.75 2f1dA1 VAL 151 HB -0.05 0.15 0.18 -0.04 2.12 2.36 2f1dA1 VAL 151 HG13 -0.04 0.03 -0.20 -0.04 0.97 0.72 2f1dA1 VAL 151 HG23 -0.01 -0.02 -0.09 -0.04 0.95 0.79 2f1dA1 ASN 152 H -0.05 0.36 -0.23 -0.55 8.53 8.07 2f1dA1 ASN 152 HA -0.02 0.07 0.43 -0.75 4.76 4.49 2f1dA1 ASN 152 HB2 -0.03 0.04 0.10 -0.04 2.88 2.95 2f1dA1 ASN 152 HB3 -0.02 -0.01 -0.00 -0.04 2.79 2.72 2f1dA1 ASN 152 HD21 -0.04 -0.09 -0.07 -0.04 7.03 6.79 2f1dA1 ASN 152 HD22 -0.02 -0.06 -0.06 -0.04 7.74 7.57 2f1dA1 THR 153 H -0.04 0.25 -0.23 -0.55 8.28 7.70 2f1dA1 THR 153 HA -0.02 0.15 0.70 -0.75 4.39 4.47 2f1dA1 THR 153 HB -0.03 -0.01 -0.09 -0.04 4.32 4.15 2f1dA1 THR 153 HG23 -0.03 -0.00 0.00 -0.04 1.22 1.14 2f1dA1 SER 154 H -0.03 0.21 -0.22 -0.55 8.46 7.86 2f1dA1 SER 154 HA -0.02 0.29 0.44 -0.75 4.49 4.45 2f1dA1 SER 154 HB2 -0.01 0.08 0.22 -0.04 3.95 4.19 2f1dA1 SER 154 HB3 -0.00 -0.13 0.11 -0.04 3.93 3.87 2f1dA1 GLY 155 H -0.01 0.27 -0.31 -0.55 8.43 7.84 2f1dA1 GLY 155 HA2 -0.00 0.05 -0.05 -0.51 4.01 3.50 2f1dA1 GLY 155 HA3 -0.01 0.13 0.49 -0.51 4.01 4.11 2f1dA1 MET 156 H 0.00 0.28 0.10 -0.55 8.47 8.30 2f1dA1 MET 156 HA -0.00 0.09 0.73 -0.75 4.52 4.58 2f1dA1 MET 156 HB2 0.03 0.04 -0.19 -0.04 2.15 1.99 2f1dA1 MET 156 HB3 0.03 -0.08 -0.00 -0.04 2.03 1.93 2f1dA1 MET 156 HG2 0.05 0.05 -0.36 -0.04 2.63 2.33 2f1dA1 MET 156 HG3 0.04 0.03 -0.12 -0.04 2.56 2.47 2f1dA1 MET 156 HE3 0.12 0.01 -0.14 -0.04 2.10 2.05 2f1dA1 THR 157 H 0.00 0.59 0.43 -0.55 8.28 8.76 2f1dA1 THR 157 HA 0.04 0.18 1.01 -0.75 4.39 4.87 2f1dA1 THR 157 HB 0.03 -0.06 0.36 -0.04 4.32 4.61 2f1dA1 THR 157 HG23 0.06 -0.02 -0.08 -0.04 1.22 1.14 2f1dA1 LEU 158 H -0.10 0.61 0.29 -0.55 8.37 8.62 2f1dA1 LEU 158 HA -0.03 0.15 0.93 -0.75 4.35 4.65 2f1dA1 LEU 158 HB2 0.01 0.01 -0.29 -0.04 1.64 1.32 2f1dA1 LEU 158 HB3 -0.09 -0.02 0.14 -0.04 1.64 1.64 2f1dA1 LEU 158 HG -0.14 -0.01 -0.34 -0.04 1.64 1.11 2f1dA1 LEU 158 HD13 0.14 0.00 -0.12 -0.04 0.93 0.91 2f1dA1 LEU 158 HD23 -0.21 -0.02 -0.10 -0.04 0.89 0.52 2f1dA1 HIS 159 H 0.00 0.42 0.12 -0.55 8.41 8.41 2f1dA1 HIS 159 HA 0.02 0.17 1.04 -0.75 4.63 5.10 2f1dA1 HIS 159 HB2 -0.02 0.03 0.15 -0.04 3.26 3.38 2f1dA1 HIS 159 HB3 0.01 -0.02 -0.03 -0.04 3.20 3.12 2f1dA1 HIS 159 HD2 0.17 -0.06 0.02 -0.04 6.97 7.05 2f1dA1 HIS 159 HE1 0.06 0.03 -0.09 -0.04 7.75 7.71 2f1dA1 ILE 160 H -0.02 0.72 0.22 -0.55 8.25 8.62 2f1dA1 ILE 160 HA -0.12 0.31 0.95 -0.75 4.18 4.56 2f1dA1 ILE 160 HB -0.19 -0.06 0.15 -0.04 1.89 1.75 2f1dA1 ILE 160 HG12 -0.30 0.06 -0.07 -0.04 1.49 1.14 2f1dA1 ILE 160 HG13 -0.23 -0.00 -0.32 -0.04 1.21 0.61 2f1dA1 ILE 160 HG23 -0.25 -0.01 -0.16 -0.04 0.93 0.46 2f1dA1 ILE 160 HD13 -0.87 -0.02 -0.09 -0.04 0.88 -0.14 2f1dA1 ARG 161 H -0.06 0.68 0.30 -0.55 8.46 8.83 2f1dA1 ARG 161 HA -0.05 0.12 0.91 -0.75 4.34 4.57 2f1dA1 ARG 161 HB2 0.13 -0.05 0.03 -0.04 1.90 1.96 2f1dA1 ARG 161 HB3 0.05 0.06 -0.03 -0.04 1.80 1.83 2f1dA1 ARG 161 HG2 0.04 0.06 -0.36 -0.04 1.67 1.37 2f1dA1 ARG 161 HG3 0.05 0.01 -0.41 -0.04 1.67 1.29 2f1dA1 ARG 161 HD2 0.06 0.02 -0.09 -0.04 3.22 3.17 2f1dA1 ARG 161 HD3 0.07 0.01 -0.14 -0.04 3.22 3.12 2f1dA1 GLN 162 H -0.05 0.48 0.25 -0.55 8.47 8.60 2f1dA1 GLN 162 HA -0.02 0.11 1.03 -0.75 4.36 4.72 2f1dA1 GLN 162 HB2 -0.06 -0.11 0.10 -0.04 2.15 2.03 2f1dA1 GLN 162 HB3 -0.05 0.14 0.30 -0.04 2.02 2.36 2f1dA1 GLN 162 HG2 -0.01 0.02 -0.32 -0.04 2.40 2.06 2f1dA1 GLN 162 HG3 -0.01 0.12 -0.08 -0.04 2.39 2.39 2f1dA1 GLN 162 HE21 0.01 0.11 -0.05 -0.04 6.97 7.00 2f1dA1 GLN 162 HE22 0.00 0.02 -0.20 -0.04 7.69 7.48 2f1dA1 LEU 163 H 0.00 0.57 0.38 -0.55 8.37 8.77 2f1dA1 LEU 163 HA -0.01 0.11 0.72 -0.75 4.35 4.42 2f1dA1 LEU 163 HB2 -0.01 0.06 0.07 -0.04 1.64 1.72 2f1dA1 LEU 163 HB3 -0.02 -0.02 0.04 -0.04 1.64 1.59 2f1dA1 LEU 163 HG 0.02 -0.02 -0.07 -0.04 1.64 1.53 2f1dA1 LEU 163 HD13 -0.06 -0.01 -0.12 -0.04 0.93 0.70 2f1dA1 LEU 163 HD23 -0.01 0.00 -0.12 -0.04 0.89 0.71 2f1dA1 ALA 164 H 0.00 0.28 0.26 -0.55 8.40 8.39 2f1dA1 ALA 164 HA 0.01 0.14 0.59 -0.75 4.34 4.32 2f1dA1 ALA 164 HB3 0.00 0.03 -0.02 -0.04 1.41 1.38 2f1dA1 GLY 165 H 0.02 0.17 0.02 -0.55 8.43 8.09 2f1dA1 GLY 165 HA2 0.06 -0.13 0.07 -0.51 4.01 3.49 2f1dA1 GLY 165 HA3 0.04 0.15 0.76 -0.51 4.01 4.46 2f1dA1 GLU 166 H 0.07 -0.06 0.09 -0.55 8.60 8.15 2f1dA1 GLU 166 HA 0.02 0.28 0.85 -0.75 4.29 4.69 2f1dA1 GLU 166 HB2 0.04 -0.12 0.17 -0.04 2.09 2.14 2f1dA1 GLU 166 HB3 0.02 0.02 0.01 -0.04 1.99 2.00 2f1dA1 GLU 166 HG2 0.02 0.07 0.03 -0.04 2.34 2.42 2f1dA1 GLU 166 HG3 0.03 0.01 -0.15 -0.04 2.34 2.18 2f1dA1 ASN 167 H 0.05 0.02 0.18 -0.55 8.53 8.23 2f1dA1 ASN 167 HA -0.02 0.13 0.52 -0.75 4.76 4.64 2f1dA1 ASN 167 HB2 -0.12 0.11 0.17 -0.04 2.88 3.01 2f1dA1 ASN 167 HB3 -0.24 -0.04 0.21 -0.04 2.79 2.68 2f1dA1 ASN 167 HD21 -0.11 0.05 0.05 -0.04 7.03 6.98 2f1dA1 ASN 167 HD22 -0.09 0.09 0.07 -0.04 7.74 7.76 2f1dA1 SER 168 H 0.01 0.23 0.24 -0.55 8.46 8.40 2f1dA1 SER 168 HA 0.07 0.13 0.30 -0.75 4.49 4.24 2f1dA1 SER 168 HB2 0.03 0.01 0.06 -0.04 3.95 4.00 2f1dA1 SER 168 HB3 0.04 0.04 0.01 -0.04 3.93 3.97 2f1dA1 HIS 169 H 0.12 0.11 -0.11 -0.55 8.41 7.99 2f1dA1 HIS 169 HA 0.24 0.10 0.50 -0.75 4.63 4.71 2f1dA1 HIS 169 HB2 0.07 -0.01 0.08 -0.04 3.26 3.37 2f1dA1 HIS 169 HB3 0.02 0.01 0.03 -0.04 3.20 3.22 2f1dA1 HIS 169 HD2 0.23 0.03 -0.13 -0.04 6.97 7.05 2f1dA1 HIS 169 HE1 0.20 0.01 -0.02 -0.04 7.75 7.89 2f1dA1 HIS 170 H 0.14 0.11 -0.32 -0.55 8.41 7.79 2f1dA1 HIS 170 HA 0.04 0.13 0.53 -0.75 4.63 4.58 2f1dA1 HIS 170 HB2 0.07 0.09 0.16 -0.04 3.26 3.55 2f1dA1 HIS 170 HB3 0.05 0.11 0.05 -0.04 3.20 3.37 2f1dA1 HIS 170 HD2 0.18 0.01 -0.18 -0.04 6.97 6.93 2f1dA1 HIS 170 HE1 0.06 0.04 0.03 -0.04 7.75 7.83 2f1dA1 ILE 171 H 0.15 0.30 -0.14 -0.55 8.25 8.01 2f1dA1 ILE 171 HA 0.08 0.09 0.47 -0.75 4.18 4.07 2f1dA1 ILE 171 HB 0.09 -0.00 0.07 -0.04 1.89 2.01 2f1dA1 ILE 171 HG12 0.06 0.06 -0.02 -0.04 1.49 1.54 2f1dA1 ILE 171 HG13 0.09 0.02 -0.15 -0.04 1.21 1.13 2f1dA1 ILE 171 HG23 0.03 0.02 -0.19 -0.04 0.93 0.75 2f1dA1 ILE 171 HD13 0.04 0.00 -0.37 -0.04 0.88 0.51 2f1dA1 ILE 172 H 0.16 0.45 -0.07 -0.55 8.25 8.23 2f1dA1 ILE 172 HA 0.21 0.07 0.32 -0.75 4.18 4.02 2f1dA1 ILE 172 HB 0.33 0.05 0.07 -0.04 1.89 2.29 2f1dA1 ILE 172 HG12 0.25 -0.02 -0.02 -0.04 1.49 1.67 2f1dA1 ILE 172 HG13 0.17 0.01 0.07 -0.04 1.21 1.42 2f1dA1 ILE 172 HG23 0.48 -0.01 -0.11 -0.04 0.93 1.25 2f1dA1 ILE 172 HD13 0.16 -0.02 -0.07 -0.04 0.88 0.92 2f1dA1 GLU 173 H 0.10 0.28 -0.40 -0.55 8.60 8.02 2f1dA1 GLU 173 HA 0.05 0.05 0.45 -0.75 4.29 4.09 2f1dA1 GLU 173 HB2 -0.18 0.07 0.12 -0.04 2.09 2.05 2f1dA1 GLU 173 HB3 -0.02 0.02 0.11 -0.04 1.99 2.07 2f1dA1 GLU 173 HG2 -0.06 0.04 -0.17 -0.04 2.34 2.11 2f1dA1 GLU 173 HG3 -0.14 -0.03 0.00 -0.04 2.34 2.13 2f1dA1 ALA 174 H 0.06 0.43 -0.23 -0.55 8.40 8.12 2f1dA1 ALA 174 HA 0.00 0.08 0.40 -0.75 4.34 4.07 2f1dA1 ALA 174 HB3 0.03 0.05 -0.00 -0.04 1.41 1.44 2f1dA1 THR 175 H 0.09 0.31 -0.46 -0.55 8.28 7.67 2f1dA1 THR 175 HA 0.00 0.09 0.49 -0.75 4.39 4.22 2f1dA1 THR 175 HB 0.06 0.13 0.02 -0.04 4.32 4.49 2f1dA1 THR 175 HG23 -0.24 -0.02 -0.09 -0.04 1.22 0.83 2f1dA1 PHE 176 H 0.26 0.32 -0.23 -0.55 8.34 8.14 2f1dA1 PHE 176 HA 0.31 0.05 0.49 -0.75 4.62 4.71 2f1dA1 PHE 176 HB2 -0.01 0.07 0.17 -0.04 3.15 3.34 2f1dA1 PHE 176 HB3 0.01 0.03 -0.05 -0.04 3.06 3.01 2f1dA1 PHE 176 HD2 0.13 0.12 0.00 -0.04 7.28 7.49 2f1dA1 PHE 176 HE2 -0.08 -0.03 -0.09 -0.04 7.38 7.13 2f1dA1 PHE 176 HZ -1.05 -0.05 -0.08 -0.04 7.32 6.09 2f1dA1 LYS 177 H 0.07 0.41 -0.23 -0.55 8.42 8.12 2f1dA1 LYS 177 HA -0.18 0.10 0.42 -0.75 4.32 3.91 2f1dA1 LYS 177 HB2 -0.06 0.04 0.09 -0.04 1.87 1.90 2f1dA1 LYS 177 HB3 -0.14 0.03 -0.06 -0.04 1.79 1.58 2f1dA1 LYS 177 HG2 -1.46 0.02 -0.01 -0.04 1.46 -0.03 2f1dA1 LYS 177 HG3 -0.30 0.04 -0.02 -0.04 1.46 1.13 2f1dA1 LYS 177 HD2 -0.10 -0.03 -0.10 -0.04 1.69 1.42 2f1dA1 LYS 177 HD3 -0.12 0.05 -0.03 -0.04 1.68 1.54 2f1dA1 LYS 177 HE2 -0.02 0.03 -0.04 -0.04 2.99 2.92 2f1dA1 LYS 177 HE3 -0.12 -0.05 -0.09 -0.04 2.99 2.68 2f1dA1 ALA 178 H 0.10 0.32 -0.34 -0.55 8.40 7.94 2f1dA1 ALA 178 HA 0.30 0.08 0.34 -0.75 4.34 4.30 2f1dA1 ALA 178 HB3 0.12 0.04 0.05 -0.04 1.41 1.58 2f1dA1 PHE 179 H 0.23 0.44 -0.25 -0.55 8.34 8.21 2f1dA1 PHE 179 HA 0.03 0.02 0.36 -0.75 4.62 4.28 2f1dA1 PHE 179 HB2 -0.09 0.02 0.06 -0.04 3.15 3.10 2f1dA1 PHE 179 HB3 0.08 0.02 0.13 -0.04 3.06 3.25 2f1dA1 PHE 179 HD2 0.15 -0.00 -0.08 -0.04 7.28 7.31 2f1dA1 PHE 179 HE2 0.16 0.00 -0.13 -0.04 7.38 7.37 2f1dA1 PHE 179 HZ 0.10 0.03 -0.13 -0.04 7.32 7.28 2f1dA1 ALA 180 H 0.20 0.43 -0.33 -0.55 8.40 8.15 2f1dA1 ALA 180 HA -0.02 0.00 0.31 -0.75 4.34 3.88 2f1dA1 ALA 180 HB3 0.15 0.03 0.02 -0.04 1.41 1.57 2f1dA1 ARG 181 H 0.01 0.39 -0.30 -0.55 8.46 8.01 2f1dA1 ARG 181 HA -0.19 0.18 0.49 -0.75 4.34 4.07 2f1dA1 ARG 181 HB2 -0.16 -0.01 0.04 -0.04 1.90 1.73 2f1dA1 ARG 181 HB3 -0.80 -0.05 0.04 -0.04 1.80 0.95 2f1dA1 ARG 181 HG2 -0.06 0.20 0.06 -0.04 1.67 1.83 2f1dA1 ARG 181 HG3 0.05 0.16 0.05 -0.04 1.67 1.88 2f1dA1 ARG 181 HD2 -0.20 -0.08 -0.00 -0.04 3.22 2.90 2f1dA1 ARG 181 HD3 -0.43 -0.01 0.05 -0.04 3.22 2.79 2f1dA1 ALA 182 H -0.02 0.35 -0.50 -0.55 8.40 7.68 2f1dA1 ALA 182 HA 0.01 0.02 0.57 -0.75 4.34 4.18 2f1dA1 ALA 182 HB3 0.07 0.00 -0.01 -0.04 1.41 1.43 2f1dA1 LEU 183 H -0.16 0.56 -0.03 -0.55 8.37 8.19 2f1dA1 LEU 183 HA -0.07 0.00 0.39 -0.75 4.35 3.92 2f1dA1 LEU 183 HB2 -0.42 0.10 0.09 -0.04 1.64 1.37 2f1dA1 LEU 183 HB3 0.18 0.09 -0.05 -0.04 1.64 1.83 2f1dA1 LEU 183 HG -0.40 -0.06 -0.07 -0.04 1.64 1.07 2f1dA1 LEU 183 HD13 -0.39 -0.01 -0.11 -0.04 0.93 0.39 2f1dA1 LEU 183 HD23 -0.08 0.00 -0.06 -0.04 0.89 0.72 2f1dA1 ARG 184 H 0.02 0.46 -0.23 -0.55 8.46 8.16 2f1dA1 ARG 184 HA 0.12 0.09 0.39 -0.75 4.34 4.18 2f1dA1 ARG 184 HB2 -0.27 0.09 0.19 -0.04 1.90 1.86 2f1dA1 ARG 184 HB3 -0.14 0.09 0.11 -0.04 1.80 1.82 2f1dA1 ARG 184 HG2 -0.09 -0.06 -0.22 -0.04 1.67 1.26 2f1dA1 ARG 184 HG3 -0.18 0.11 0.01 -0.04 1.67 1.57 2f1dA1 ARG 184 HD2 -0.25 -0.01 -0.15 -0.04 3.22 2.77 2f1dA1 ARG 184 HD3 -0.19 0.01 0.00 -0.04 3.22 3.00 2f1dA1 GLN 185 H -0.04 0.28 -0.31 -0.55 8.47 7.85 2f1dA1 GLN 185 HA -0.01 0.01 0.39 -0.75 4.36 4.00 2f1dA1 GLN 185 HB2 -0.01 0.05 0.27 -0.04 2.15 2.42 2f1dA1 GLN 185 HB3 0.04 0.09 0.10 -0.04 2.02 2.22 2f1dA1 GLN 185 HG2 0.03 -0.00 0.10 -0.04 2.40 2.48 2f1dA1 GLN 185 HG3 -0.03 -0.01 0.11 -0.04 2.39 2.42 2f1dA1 GLN 185 HE21 0.15 0.12 0.11 -0.04 6.97 7.32 2f1dA1 GLN 185 HE22 -0.10 0.04 0.07 -0.04 7.69 7.65 2f1dA1 ALA 186 H 0.02 0.32 -0.41 -0.55 8.40 7.79 2f1dA1 ALA 186 HA 0.04 0.02 0.21 -0.75 4.34 3.85 2f1dA1 ALA 186 HB3 0.01 -0.00 -0.34 -0.04 1.41 1.03 2f1dA1 THR 187 H 0.05 0.41 -0.22 -0.55 8.28 7.96 2f1dA1 THR 187 HA 0.02 0.07 0.78 -0.75 4.39 4.51 2f1dA1 THR 187 HB 0.06 -0.08 0.07 -0.04 4.32 4.32 2f1dA1 THR 187 HG23 -0.00 0.04 -0.04 -0.04 1.22 1.17 2f1dA1 GLU 188 H 0.03 0.33 -0.11 -0.55 8.60 8.31 2f1dA1 GLU 188 HA 0.02 0.01 0.52 -0.75 4.29 4.09 2f1dA1 GLU 188 HB2 0.01 0.13 0.12 -0.04 2.09 2.31 2f1dA1 GLU 188 HB3 0.01 -0.01 0.04 -0.04 1.99 1.99 2f1dA1 GLU 188 HG2 -0.00 -0.07 0.07 -0.04 2.34 2.29 2f1dA1 GLU 188 HG3 -0.00 0.19 0.07 -0.04 2.34 2.56 2f1dA1 THR 189 H 0.01 0.05 0.17 -0.55 8.28 7.96 2f1dA1 THR 189 HA 0.02 0.25 0.80 -0.75 4.39 4.70 2f1dA1 THR 189 HB 0.01 0.09 0.04 -0.04 4.32 4.42 2f1dA1 THR 189 HG23 0.01 0.00 -0.03 -0.04 1.22 1.17 2f1dA1 ASP 190 H 0.02 0.68 0.30 -0.55 8.40 8.86 2f1dA1 ASP 190 HA 0.02 0.11 0.66 -0.75 4.63 4.67 2f1dA1 ASP 190 HB2 0.04 0.02 -0.05 -0.04 2.71 2.67 2f1dA1 ASP 190 HB3 0.03 0.07 -0.04 -0.04 2.70 2.72 2f1dA1 PRO 191 HA 0.01 0.04 0.67 -0.51 4.44 4.65 2f1dA1 PRO 191 HB2 0.01 0.01 0.19 -0.04 2.28 2.44 2f1dA1 PRO 191 HB3 0.01 -0.00 0.09 -0.04 2.02 2.08 2f1dA1 PRO 191 HG2 0.01 -0.00 0.10 -0.04 2.03 2.10 2f1dA1 PRO 191 HG3 0.01 0.05 0.05 -0.04 2.03 2.10 2f1dA1 PRO 191 HD2 0.01 0.07 0.16 -0.04 3.68 3.88 2f1dA1 PRO 191 HD3 0.01 0.27 0.23 -0.04 3.65 4.13 2f1dA1 ARG 192 H 0.01 0.23 0.05 -0.55 8.46 8.20 2f1dA1 ARG 192 HA 0.01 0.16 0.11 -0.75 4.34 3.87