============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TYR 19 0.840 15.545 137.003 42.822 -99.200 -91.000 TRP 22 1.040 15.600 137.802 33.997 -99.200 -91.000 TRP6 22 1.020 15.985 136.418 32.117 -99.200 -91.000 HIS 31 0.900 14.945 140.562 26.417 -99.200 -91.000 PHE 48 1.000 4.690 159.649 32.357 -99.200 -91.000 TYR 54 0.840 15.459 157.487 24.465 -99.200 -91.000 TYR 56 0.840 6.542 151.352 22.662 -99.200 -91.000 TYR 68 0.840 4.980 153.185 33.657 -99.200 -91.000 TYR 72 0.840 6.549 160.062 37.523 -99.200 -91.000 HIS 75 0.900 -2.150 155.628 42.318 -99.200 -91.000 HIS 77 0.900 -0.933 162.543 34.709 -99.200 -91.000 HIS 79 0.900 -4.889 160.083 30.834 -99.200 -91.000 TYR 96 0.840 -10.425 146.437 39.936 -99.200 -91.000 TRP 108 1.040 -3.771 143.019 56.822 -99.200 -91.000 TRP6 108 1.020 -1.476 143.462 56.440 -99.200 -91.000 TYR 113 0.840 4.666 152.523 49.035 -99.200 -91.000 TRP 124 1.040 -5.307 153.190 43.701 -99.200 -91.000 TRP6 124 1.020 -5.804 154.952 42.208 -99.200 -91.000 TRP 125 1.040 -5.027 149.026 46.225 -99.200 -91.000 TRP6 125 1.020 -5.451 147.696 44.314 -99.200 -91.000 PHE 130 1.000 -10.539 145.145 45.737 -99.200 -91.000 TYR 135 0.840 -4.205 150.726 57.202 -99.200 -91.000 PHE 152 1.000 11.523 133.456 56.011 -99.200 -91.000 TYR 155 0.840 5.957 134.394 56.938 -99.200 -91.000 HIS 161 0.900 -0.207 144.396 61.745 -99.200 -91.000 TYR 172 0.840 -1.511 145.366 46.181 -99.200 -91.000 TYR 181 0.840 9.935 132.870 42.562 -99.200 -91.000 TYR 186 0.840 9.125 130.581 52.721 -99.200 -91.000 HIS 188 0.900 -1.222 130.313 47.956 -99.200 -91.000 TRP 202 1.040 -3.042 136.153 36.384 -99.200 -91.000 TRP6 202 1.020 -4.635 137.891 36.154 -99.200 -91.000 PHE 217 1.000 -1.368 134.734 41.552 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dgdA1 PRO 2 HA 0.07 -0.04 0.16 -0.51 4.44 4.11 2dgdA1 PRO 2 HB2 0.04 -0.03 0.02 -0.04 2.28 2.26 2dgdA1 PRO 2 HB3 0.04 -0.00 0.02 -0.04 2.02 2.04 2dgdA1 PRO 2 HG2 0.05 -0.02 0.11 -0.04 2.03 2.12 2dgdA1 PRO 2 HG3 0.04 -0.02 0.04 -0.04 2.03 2.05 2dgdA1 PRO 2 HD2 0.07 -0.01 0.00 -0.04 3.68 3.70 2dgdA1 PRO 2 HD3 0.06 -0.01 0.02 -0.04 3.65 3.67 2dgdA1 GLY 3 H 0.11 0.15 -0.03 -0.55 8.43 8.11 2dgdA1 GLY 3 HA2 0.04 0.17 0.42 -0.51 4.01 4.14 2dgdA1 GLY 3 HA3 0.05 0.10 0.39 -0.51 4.01 4.04 2dgdA1 GLY 4 H 0.03 0.52 0.06 -0.55 8.43 8.49 2dgdA1 GLY 4 HA2 0.01 0.00 0.28 -0.51 4.01 3.79 2dgdA1 GLY 4 HA3 0.01 -0.03 0.30 -0.51 4.01 3.78 2dgdA1 ARG 5 H 0.01 0.44 -0.19 -0.55 8.46 8.16 2dgdA1 ARG 5 HA -0.00 0.07 0.64 -0.75 4.34 4.30 2dgdA1 ARG 5 HB2 0.00 -0.11 0.08 -0.04 1.90 1.83 2dgdA1 ARG 5 HB3 -0.01 0.05 -0.39 -0.04 1.80 1.41 2dgdA1 ARG 5 HG2 -0.01 0.01 -0.10 -0.04 1.67 1.52 2dgdA1 ARG 5 HG3 -0.00 -0.05 0.05 -0.04 1.67 1.62 2dgdA1 ARG 5 HD2 -0.00 0.04 0.07 -0.04 3.22 3.29 2dgdA1 ARG 5 HD3 -0.01 0.04 -0.18 -0.04 3.22 3.03 2dgdA1 GLY 6 H -0.00 0.24 -0.10 -0.55 8.43 8.02 2dgdA1 GLY 6 HA2 -0.01 0.03 0.33 -0.51 4.01 3.85 2dgdA1 GLY 6 HA3 -0.02 0.08 0.39 -0.51 4.01 3.94 2dgdA1 ARG 7 H 0.00 0.21 0.18 -0.55 8.46 8.30 2dgdA1 ARG 7 HA 0.02 0.19 1.09 -0.75 4.34 4.89 2dgdA1 ARG 7 HB2 0.03 -0.01 0.23 -0.04 1.90 2.11 2dgdA1 ARG 7 HB3 0.18 0.08 0.10 -0.04 1.80 2.12 2dgdA1 ARG 7 HG2 0.12 -0.04 -0.04 -0.04 1.67 1.67 2dgdA1 ARG 7 HG3 0.03 0.07 -0.10 -0.04 1.67 1.64 2dgdA1 ARG 7 HD2 -0.12 0.23 0.07 -0.04 3.22 3.36 2dgdA1 ARG 7 HD3 0.17 -0.18 0.02 -0.04 3.22 3.19 2dgdA1 ILE 8 H -0.11 0.72 0.34 -0.55 8.25 8.66 2dgdA1 ILE 8 HA -0.01 0.16 1.11 -0.75 4.18 4.69 2dgdA1 ILE 8 HB -0.17 -0.00 0.10 -0.04 1.89 1.78 2dgdA1 ILE 8 HG12 -0.05 0.02 -0.19 -0.04 1.49 1.24 2dgdA1 ILE 8 HG13 -0.09 -0.04 -0.27 -0.04 1.21 0.78 2dgdA1 ILE 8 HG23 -0.04 -0.00 -0.18 -0.04 0.93 0.66 2dgdA1 ILE 8 HD13 -0.09 0.01 -0.18 -0.04 0.88 0.58 2dgdA1 GLY 9 H 0.03 0.63 0.46 -0.55 8.43 9.01 2dgdA1 GLY 9 HA2 0.07 0.32 0.94 -0.51 4.01 4.83 2dgdA1 GLY 9 HA3 0.06 -0.01 0.39 -0.51 4.01 3.94 2dgdA1 VAL 10 H 0.05 0.65 0.45 -0.55 8.24 8.84 2dgdA1 VAL 10 HA 0.05 0.17 1.01 -0.75 4.13 4.61 2dgdA1 VAL 10 HB -0.00 0.06 -0.17 -0.04 2.12 1.97 2dgdA1 VAL 10 HG13 0.01 0.00 -0.09 -0.04 0.97 0.85 2dgdA1 VAL 10 HG23 0.02 -0.02 -0.16 -0.04 0.95 0.75 2dgdA1 ILE 11 H 0.07 0.61 0.38 -0.55 8.25 8.76 2dgdA1 ILE 11 HA 0.04 0.31 1.00 -0.75 4.18 4.78 2dgdA1 ILE 11 HB 0.14 -0.11 0.20 -0.04 1.89 2.08 2dgdA1 ILE 11 HG12 0.08 0.08 -0.13 -0.04 1.49 1.48 2dgdA1 ILE 11 HG13 0.12 -0.02 -0.16 -0.04 1.21 1.11 2dgdA1 ILE 11 HG23 0.09 -0.00 -0.14 -0.04 0.93 0.84 2dgdA1 ILE 11 HD13 0.20 -0.01 -0.13 -0.04 0.88 0.89 2dgdA1 LEU 12 H 0.01 0.56 0.31 -0.55 8.37 8.69 2dgdA1 LEU 12 HA -0.08 0.12 0.75 -0.75 4.35 4.38 2dgdA1 LEU 12 HB2 0.00 0.03 0.05 -0.04 1.64 1.68 2dgdA1 LEU 12 HB3 -0.01 0.01 -0.04 -0.04 1.64 1.56 2dgdA1 LEU 12 HG 0.02 -0.00 -0.25 -0.04 1.64 1.37 2dgdA1 LEU 12 HD13 0.03 0.02 -0.16 -0.04 0.93 0.78 2dgdA1 LEU 12 HD23 0.04 0.01 -0.08 -0.04 0.89 0.82 2dgdA1 PRO 13 HA -0.03 0.11 0.51 -0.51 4.44 4.52 2dgdA1 PRO 13 HB2 -0.01 -0.10 0.03 -0.04 2.28 2.15 2dgdA1 PRO 13 HB3 -0.03 0.02 0.14 -0.04 2.02 2.10 2dgdA1 PRO 13 HG2 0.00 -0.03 0.10 -0.04 2.03 2.06 2dgdA1 PRO 13 HG3 -0.00 -0.04 0.13 -0.04 2.03 2.08 2dgdA1 PRO 13 HD2 -0.03 0.25 0.26 -0.04 3.68 4.13 2dgdA1 PRO 13 HD3 -0.07 0.08 0.11 -0.04 3.65 3.73 2dgdA1 ALA 14 H -0.01 0.17 0.15 -0.55 8.40 8.16 2dgdA1 ALA 14 HA 0.01 0.13 0.37 -0.75 4.34 4.09 2dgdA1 ALA 14 HB3 0.00 0.01 0.11 -0.04 1.41 1.50 2dgdA1 ASN 15 H 0.00 -0.02 -0.22 -0.55 8.53 7.74 2dgdA1 ASN 15 HA 0.01 0.31 0.66 -0.75 4.76 4.99 2dgdA1 ASN 15 HB2 0.01 -0.08 0.07 -0.04 2.88 2.84 2dgdA1 ASN 15 HB3 0.01 -0.11 0.16 -0.04 2.79 2.81 2dgdA1 ASN 15 HD21 0.00 0.08 0.02 -0.04 7.03 7.09 2dgdA1 ASN 15 HD22 0.00 -0.06 0.06 -0.04 7.74 7.69 2dgdA1 ASN 16 H 0.01 0.63 -0.43 -0.55 8.53 8.19 2dgdA1 ASN 16 HA 0.02 -0.03 0.65 -0.75 4.76 4.65 2dgdA1 ASN 16 HB2 0.02 -0.13 0.07 -0.04 2.88 2.80 2dgdA1 ASN 16 HB3 0.02 0.20 0.12 -0.04 2.79 3.09 2dgdA1 ASN 16 HD21 0.04 0.12 -0.65 -0.04 7.03 6.50 2dgdA1 ASN 16 HD22 0.03 -0.06 -0.07 -0.04 7.74 7.61 2dgdA1 ALA 17 H 0.03 0.14 0.19 -0.55 8.40 8.21 2dgdA1 ALA 17 HA 0.04 0.29 0.92 -0.75 4.34 4.84 2dgdA1 ALA 17 HB3 0.01 0.00 0.02 -0.04 1.41 1.41 2dgdA1 GLY 18 H 0.05 -0.00 -0.01 -0.55 8.43 7.92 2dgdA1 GLY 18 HA2 0.07 0.20 0.75 -0.51 4.01 4.52 2dgdA1 GLY 18 HA3 0.06 0.23 0.09 -0.51 4.01 3.87 2dgdA1 GLU 20 HA 0.13 0.00 0.22 -0.75 4.29 3.89 2dgdA1 GLU 20 HB2 0.14 -0.01 -0.10 -0.04 2.09 2.09 2dgdA1 GLU 20 HB3 0.23 0.04 -0.09 -0.04 1.99 2.13 2dgdA1 GLU 20 HG2 0.12 0.01 -0.04 -0.04 2.34 2.39 2dgdA1 GLU 20 HG3 0.09 -0.05 -0.01 -0.04 2.34 2.33 2dgdA1 TYR 21 H 0.24 0.21 -0.91 -0.55 8.29 7.28 2dgdA1 TYR 21 HA 0.10 0.07 0.40 -0.75 4.56 4.37 2dgdA1 TYR 21 HB2 0.03 0.04 0.07 -0.04 3.06 3.15 2dgdA1 TYR 21 HB3 0.04 0.11 0.16 -0.04 2.98 3.25 2dgdA1 TYR 21 HD2 0.02 -0.02 -0.03 -0.04 7.15 7.09 2dgdA1 TYR 21 HE2 0.04 -0.06 -0.02 -0.04 6.85 6.76 2dgdA1 ASP 22 H 0.20 0.51 0.24 -0.55 8.40 8.80 2dgdA1 ASP 22 HA -0.10 -0.03 0.41 -0.75 4.63 4.15 2dgdA1 ASP 22 HB2 0.10 0.08 0.03 -0.04 2.71 2.88 2dgdA1 ASP 22 HB3 0.09 0.04 -0.12 -0.04 2.70 2.68 2dgdA1 LEU 23 H 0.02 0.05 -0.34 -0.55 8.37 7.56 2dgdA1 LEU 23 HA -0.06 0.07 0.25 -0.75 4.35 3.85 2dgdA1 LEU 23 HB2 -0.03 -0.05 0.00 -0.04 1.64 1.52 2dgdA1 LEU 23 HB3 -0.24 0.07 -0.13 -0.04 1.64 1.30 2dgdA1 LEU 23 HG -0.10 0.06 -0.08 -0.04 1.64 1.47 2dgdA1 LEU 23 HD13 0.02 -0.02 -0.11 -0.04 0.93 0.78 2dgdA1 LEU 23 HD23 -0.02 -0.02 -0.09 -0.04 0.89 0.72 2dgdA1 TRP 24 H 0.10 0.37 -0.21 -0.55 7.97 7.68 2dgdA1 TRP 24 HA -0.12 0.06 0.46 -0.75 4.62 4.26 2dgdA1 TRP 24 HB2 -0.17 0.05 0.16 -0.04 3.23 3.23 2dgdA1 TRP 24 HB3 -0.16 -0.04 -0.05 -0.04 3.23 2.94 2dgdA1 TRP 24 HD1 -0.05 0.16 -0.01 -0.04 7.22 7.28 2dgdA1 TRP 24 HE1 -0.08 0.00 0.01 -0.04 10.20 10.10 2dgdA1 TRP 24 HE3 -0.09 0.10 0.05 -0.04 7.59 7.60 2dgdA1 TRP 24 HZ2 -0.16 0.18 0.14 -0.04 7.44 7.57 2dgdA1 TRP 24 HZ3 -0.06 0.06 0.07 -0.04 7.13 7.16 2dgdA1 TRP 24 HH2 -0.08 -0.00 0.07 -0.04 7.19 7.14 2dgdA1 LYS 25 H -0.28 0.40 -0.15 -0.55 8.42 7.84 2dgdA1 LYS 25 HA -0.32 -0.02 0.27 -0.75 4.32 3.50 2dgdA1 LYS 25 HB2 -0.87 0.10 0.18 -0.04 1.87 1.24 2dgdA1 LYS 25 HB3 -1.80 -0.09 0.10 -0.04 1.79 -0.04 2dgdA1 LYS 25 HG2 -0.85 0.05 0.03 -0.04 1.46 0.65 2dgdA1 LYS 25 HG3 -1.13 -0.18 -0.01 -0.04 1.46 0.10 2dgdA1 LYS 25 HD2 -0.43 -0.04 0.02 -0.04 1.69 1.20 2dgdA1 LYS 25 HD3 -0.32 0.10 0.01 -0.04 1.68 1.44 2dgdA1 LYS 25 HE2 -0.14 0.01 -0.02 -0.04 2.99 2.80 2dgdA1 LYS 25 HE3 -0.01 -0.09 -0.01 -0.04 2.99 2.84 2dgdA1 ALA 27 HA -0.11 -0.12 0.24 -0.75 4.34 3.60 2dgdA1 ALA 27 HB3 -0.24 0.01 0.00 -0.04 1.41 1.14 2dgdA1 PRO 28 HA -0.00 0.05 0.58 -0.51 4.44 4.56 2dgdA1 PRO 28 HB2 -0.00 0.01 0.05 -0.04 2.28 2.29 2dgdA1 PRO 28 HB3 -0.00 -0.02 0.14 -0.04 2.02 2.10 2dgdA1 PRO 28 HG2 -0.03 -0.02 -0.12 -0.04 2.03 1.82 2dgdA1 PRO 28 HG3 -0.02 0.13 -0.07 -0.04 2.03 2.03 2dgdA1 PRO 28 HD2 -0.06 0.04 0.09 -0.04 3.68 3.70 2dgdA1 PRO 28 HD3 -0.02 0.10 0.04 -0.04 3.65 3.73 2dgdA1 GLU 29 H 0.01 0.06 0.16 -0.55 8.60 8.27 2dgdA1 GLU 29 HA 0.03 0.07 0.42 -0.75 4.29 4.06 2dgdA1 GLU 29 HB2 0.01 -0.02 0.19 -0.04 2.09 2.24 2dgdA1 GLU 29 HB3 0.01 -0.00 0.02 -0.04 1.99 1.98 2dgdA1 GLU 29 HG2 0.03 0.00 0.09 -0.04 2.34 2.42 2dgdA1 GLU 29 HG3 0.02 0.01 0.06 -0.04 2.34 2.39 2dgdA1 GLY 30 H 0.04 0.18 0.20 -0.55 8.43 8.30 2dgdA1 GLY 30 HA2 0.03 -0.01 0.39 -0.51 4.01 3.91 2dgdA1 GLY 30 HA3 0.01 0.15 0.77 -0.51 4.01 4.43 2dgdA1 VAL 31 H -0.01 0.45 -0.05 -0.55 8.24 8.08 2dgdA1 VAL 31 HA -0.05 0.33 0.99 -0.75 4.13 4.64 2dgdA1 VAL 31 HB -0.11 0.15 -0.03 -0.04 2.12 2.09 2dgdA1 VAL 31 HG13 -0.16 -0.02 -0.21 -0.04 0.97 0.54 2dgdA1 VAL 31 HG23 -0.04 -0.01 -0.34 -0.04 0.95 0.52 2dgdA1 SER 32 H -0.13 0.48 0.41 -0.55 8.46 8.67 2dgdA1 SER 32 HA -0.79 0.22 0.90 -0.75 4.49 4.06 2dgdA1 SER 32 HB2 -0.05 0.02 0.04 -0.04 3.95 3.92 2dgdA1 SER 32 HB3 0.12 0.03 -0.14 -0.04 3.93 3.90 2dgdA1 ILE 33 H -1.75 0.18 0.16 -0.55 8.25 6.29 2dgdA1 ILE 33 HA -0.51 0.31 0.99 -0.75 4.18 4.22 2dgdA1 ILE 33 HB -1.18 -0.05 0.06 -0.04 1.89 0.68 2dgdA1 ILE 33 HG12 -1.73 -0.00 -0.19 -0.04 1.49 -0.48 2dgdA1 ILE 33 HG13 -0.95 -0.03 -0.34 -0.04 1.21 -0.15 2dgdA1 ILE 33 HG23 -0.23 -0.01 -0.14 -0.04 0.93 0.50 2dgdA1 ILE 33 HD13 -0.43 0.05 -0.25 -0.04 0.88 0.21 2dgdA1 HIS 34 H -0.13 0.77 0.34 -0.55 8.41 8.84 2dgdA1 HIS 34 HA 0.09 0.11 0.94 -0.75 4.63 5.01 2dgdA1 HIS 34 HB2 -0.01 -0.03 0.02 -0.04 3.26 3.20 2dgdA1 HIS 34 HB3 0.02 0.02 0.01 -0.04 3.20 3.20 2dgdA1 HIS 34 HD2 -0.04 0.02 -0.27 -0.04 6.97 6.63 2dgdA1 HIS 34 HE1 0.10 -0.03 -0.08 -0.04 7.75 7.70 2dgdA1 SER 35 H 0.12 0.17 0.18 -0.55 8.46 8.39 2dgdA1 SER 35 HA 0.06 0.25 1.27 -0.75 4.49 5.32 2dgdA1 SER 35 HB2 0.05 0.01 0.09 -0.04 3.95 4.06 2dgdA1 SER 35 HB3 0.06 -0.02 -0.05 -0.04 3.93 3.87 2dgdA1 THR 36 H 0.04 0.57 0.42 -0.55 8.28 8.76 2dgdA1 THR 36 HA 0.03 0.08 0.66 -0.75 4.39 4.40 2dgdA1 THR 36 HB -0.00 0.08 -0.17 -0.04 4.32 4.19 2dgdA1 THR 36 HG23 0.01 0.02 -0.09 -0.04 1.22 1.12 2dgdA1 ARG 37 H 0.03 0.13 0.09 -0.55 8.46 8.16 2dgdA1 ARG 37 HA 0.02 0.42 0.91 -0.75 4.34 4.94 2dgdA1 ARG 37 HB2 0.03 -0.02 0.10 -0.04 1.90 1.97 2dgdA1 ARG 37 HB3 0.02 -0.08 0.06 -0.04 1.80 1.76 2dgdA1 ARG 37 HG2 0.02 0.12 -0.24 -0.04 1.67 1.53 2dgdA1 ARG 37 HG3 0.03 -0.08 -0.19 -0.04 1.67 1.39 2dgdA1 ARG 37 HD2 0.03 -0.03 -0.00 -0.04 3.22 3.17 2dgdA1 ARG 37 HD3 0.02 -0.12 0.07 -0.04 3.22 3.15 2dgdA1 LYS 39 HA -0.01 -0.02 0.28 -0.75 4.32 3.82 2dgdA1 LYS 39 HB2 0.01 0.02 0.10 -0.04 1.87 1.96 2dgdA1 LYS 39 HB3 -0.00 -0.06 0.07 -0.04 1.79 1.75 2dgdA1 LYS 39 HG2 -0.03 0.22 -0.24 -0.04 1.46 1.37 2dgdA1 LYS 39 HG3 -0.01 -0.01 0.03 -0.04 1.46 1.43 2dgdA1 LYS 39 HD2 -0.01 -0.08 -0.06 -0.04 1.69 1.51 2dgdA1 LYS 39 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 2dgdA1 LYS 39 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 2dgdA1 LYS 39 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.92 2dgdA1 PRO 40 HA -0.08 -0.04 0.60 -0.51 4.44 4.41 2dgdA1 PRO 40 HB2 -0.03 0.06 0.03 -0.04 2.28 2.31 2dgdA1 PRO 40 HB3 -0.02 -0.11 0.16 -0.04 2.02 2.01 2dgdA1 PRO 40 HG2 -0.02 0.05 0.12 -0.04 2.03 2.14 2dgdA1 PRO 40 HG3 -0.01 0.03 0.10 -0.04 2.03 2.11 2dgdA1 PRO 40 HD2 -0.01 0.14 0.22 -0.04 3.68 3.98 2dgdA1 PRO 40 HD3 -0.01 0.06 0.20 -0.04 3.65 3.85 2dgdA1 THR 41 H -0.15 0.08 0.21 -0.55 8.28 7.88 2dgdA1 THR 41 HA -0.08 0.24 1.05 -0.75 4.39 4.85 2dgdA1 THR 41 HB -0.10 -0.14 -0.04 -0.04 4.32 4.01 2dgdA1 THR 41 HG23 -0.39 0.07 -0.15 -0.04 1.22 0.71 2dgdA1 LYS 42 H 0.00 0.08 0.14 -0.55 8.42 8.09 2dgdA1 LYS 42 HA 0.00 0.10 0.46 -0.75 4.32 4.12 2dgdA1 LYS 42 HB2 0.01 0.05 0.14 -0.04 1.87 2.02 2dgdA1 LYS 42 HB3 0.02 -0.13 0.22 -0.04 1.79 1.86 2dgdA1 LYS 42 HG2 0.00 0.01 0.02 -0.04 1.46 1.45 2dgdA1 LYS 42 HG3 0.01 -0.01 -0.19 -0.04 1.46 1.22 2dgdA1 LYS 42 HD2 0.00 0.03 0.06 -0.04 1.69 1.74 2dgdA1 LYS 42 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 2dgdA1 LYS 42 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.95 2dgdA1 LYS 42 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 2dgdA1 GLY 43 H 0.07 -0.00 0.06 -0.55 8.43 8.01 2dgdA1 GLY 43 HA2 0.00 0.16 0.48 -0.51 4.01 4.14 2dgdA1 GLY 43 HA3 0.01 0.01 0.40 -0.51 4.01 3.92 2dgdA1 CYS 44 H -0.07 0.16 0.15 -0.55 8.50 8.20 2dgdA1 CYS 44 HA 0.07 0.20 0.80 -0.75 4.58 4.90 2dgdA1 CYS 44 HB2 -0.12 0.04 0.03 -0.04 2.97 2.87 2dgdA1 CYS 44 HB3 -0.21 0.02 0.04 -0.04 2.97 2.79 2dgdA1 GLU 45 H -0.18 0.21 -0.03 -0.55 8.60 8.05 2dgdA1 GLU 45 HA -0.72 -0.01 0.67 -0.75 4.29 3.47 2dgdA1 GLU 45 HB2 -0.20 -0.02 -0.23 -0.04 2.09 1.60 2dgdA1 GLU 45 HB3 -0.17 0.06 -0.09 -0.04 1.99 1.75 2dgdA1 GLU 45 HG2 0.04 0.09 -0.03 -0.04 2.34 2.39 2dgdA1 GLU 45 HG3 -0.23 0.12 0.07 -0.04 2.34 2.25 2dgdA1 PRO 46 HA -0.11 0.01 0.53 -0.51 4.44 4.36 2dgdA1 PRO 46 HB2 -0.26 0.04 -0.17 -0.04 2.28 1.85 2dgdA1 PRO 46 HB3 -0.45 0.08 0.01 -0.04 2.02 1.62 2dgdA1 PRO 46 HG2 -1.15 0.06 0.05 -0.04 2.03 0.95 2dgdA1 PRO 46 HG3 -1.39 0.11 0.03 -0.04 2.03 0.73 2dgdA1 PRO 46 HD2 -0.82 0.05 0.21 -0.04 3.68 3.08 2dgdA1 PRO 46 HD3 -1.49 0.13 0.05 -0.04 3.65 2.30 2dgdA1 GLU 47 H -0.03 0.12 0.19 -0.55 8.60 8.34 2dgdA1 GLU 47 HA -0.05 0.19 0.61 -0.75 4.29 4.28 2dgdA1 GLU 47 HB2 0.00 -0.04 0.14 -0.04 2.09 2.15 2dgdA1 GLU 47 HB3 -0.00 0.05 0.05 -0.04 1.99 2.04 2dgdA1 GLU 47 HG2 -0.02 0.05 0.01 -0.04 2.34 2.33 2dgdA1 GLU 47 HG3 -0.02 -0.03 0.05 -0.04 2.34 2.31 2dgdA1 ASN 48 H 0.00 0.06 -0.07 -0.55 8.53 7.98 2dgdA1 ASN 48 HA 0.02 0.26 0.92 -0.75 4.76 5.20 2dgdA1 ASN 48 HB2 0.03 0.08 0.02 -0.04 2.88 2.97 2dgdA1 ASN 48 HB3 0.05 -0.05 0.19 -0.04 2.79 2.94 2dgdA1 ASN 48 HD21 0.02 0.07 0.00 -0.04 7.03 7.08 2dgdA1 ASN 48 HD22 0.02 0.05 0.01 -0.04 7.74 7.78 2dgdA1 VAL 49 H 0.03 0.31 0.00 -0.55 8.24 8.03 2dgdA1 VAL 49 HA 0.03 0.07 0.37 -0.75 4.13 3.86 2dgdA1 VAL 49 HB 0.07 0.01 0.11 -0.04 2.12 2.27 2dgdA1 VAL 49 HG13 0.12 0.02 -0.11 -0.04 0.97 0.96 2dgdA1 VAL 49 HG23 0.08 0.04 -0.01 -0.04 0.95 1.02 2dgdA1 GLU 50 H 0.05 0.13 -0.06 -0.55 8.60 8.18 2dgdA1 GLU 50 HA 0.04 0.14 0.39 -0.75 4.29 4.10 2dgdA1 GLU 50 HB2 0.03 0.09 0.02 -0.04 2.09 2.18 2dgdA1 GLU 50 HB3 0.03 0.04 0.08 -0.04 1.99 2.11 2dgdA1 GLU 50 HG2 0.03 -0.09 0.03 -0.04 2.34 2.27 2dgdA1 GLU 50 HG3 0.03 0.02 -0.17 -0.04 2.34 2.19 2dgdA1 GLU 51 H 0.06 0.01 -0.42 -0.55 8.60 7.70 2dgdA1 GLU 51 HA 0.04 0.11 0.38 -0.75 4.29 4.07 2dgdA1 GLU 51 HB2 0.07 -0.04 0.11 -0.04 2.09 2.19 2dgdA1 GLU 51 HB3 0.09 0.04 -0.05 -0.04 1.99 2.02 2dgdA1 GLU 51 HG2 0.03 -0.02 0.01 -0.04 2.34 2.32 2dgdA1 GLU 51 HG3 0.04 -0.00 0.02 -0.04 2.34 2.35 2dgdA1 PHE 52 H 0.21 0.47 -0.08 -0.55 8.34 8.39 2dgdA1 PHE 52 HA 0.07 0.04 0.39 -0.75 4.62 4.36 2dgdA1 PHE 52 HB2 0.02 -0.08 0.09 -0.04 3.15 3.14 2dgdA1 PHE 52 HB3 -0.04 0.11 0.21 -0.04 3.06 3.29 2dgdA1 PHE 52 HD2 0.08 0.00 -0.03 -0.04 7.28 7.29 2dgdA1 PHE 52 HE2 0.14 0.03 -0.10 -0.04 7.38 7.41 2dgdA1 PHE 52 HZ -0.04 0.08 -0.11 -0.04 7.32 7.21 2dgdA1 GLU 53 H 0.09 0.70 -0.01 -0.55 8.60 8.83 2dgdA1 GLU 53 HA -0.30 0.01 0.31 -0.75 4.29 3.55 2dgdA1 GLU 53 HB2 -0.00 -0.03 0.09 -0.04 2.09 2.11 2dgdA1 GLU 53 HB3 0.00 0.04 0.11 -0.04 1.99 2.10 2dgdA1 GLU 53 HG2 -0.03 0.03 -0.16 -0.04 2.34 2.14 2dgdA1 GLU 53 HG3 -0.08 -0.01 0.04 -0.04 2.34 2.26 2dgdA1 LYS 54 H -0.00 0.44 -0.42 -0.55 8.42 7.88 2dgdA1 LYS 54 HA 0.00 0.05 0.48 -0.75 4.32 4.10 2dgdA1 LYS 54 HB2 0.01 0.09 0.14 -0.04 1.87 2.06 2dgdA1 LYS 54 HB3 0.01 0.06 0.15 -0.04 1.79 1.97 2dgdA1 LYS 54 HG2 0.00 -0.01 -0.09 -0.04 1.46 1.32 2dgdA1 LYS 54 HG3 0.01 -0.01 0.04 -0.04 1.46 1.46 2dgdA1 LYS 54 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.61 2dgdA1 LYS 54 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.60 2dgdA1 LYS 54 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 2dgdA1 LYS 54 HE3 -0.03 0.01 -0.06 -0.04 2.99 2.88 2dgdA1 GLU 55 H -0.00 0.54 0.01 -0.55 8.60 8.61 2dgdA1 GLU 55 HA 0.08 0.04 0.50 -0.75 4.29 4.16 2dgdA1 GLU 55 HB2 0.04 0.06 0.16 -0.04 2.09 2.31 2dgdA1 GLU 55 HB3 0.07 -0.00 0.02 -0.04 1.99 2.04 2dgdA1 GLU 55 HG2 0.03 -0.02 0.04 -0.04 2.34 2.35 2dgdA1 GLU 55 HG3 0.04 0.10 0.09 -0.04 2.34 2.52 2dgdA1 LEU 56 H -0.19 0.68 -0.11 -0.55 8.37 8.20 2dgdA1 LEU 56 HA -0.06 0.01 0.36 -0.75 4.35 3.91 2dgdA1 LEU 56 HB2 -0.77 -0.01 -0.03 -0.04 1.64 0.78 2dgdA1 LEU 56 HB3 -0.35 0.09 0.05 -0.04 1.64 1.38 2dgdA1 LEU 56 HG -0.18 0.04 -0.19 -0.04 1.64 1.26 2dgdA1 LEU 56 HD13 -0.10 -0.01 -0.05 -0.04 0.93 0.72 2dgdA1 LEU 56 HD23 -0.46 -0.01 -0.10 -0.04 0.89 0.28 2dgdA1 LYS 57 H -0.04 0.54 -0.20 -0.55 8.42 8.17 2dgdA1 LYS 57 HA 0.09 0.05 0.37 -0.75 4.32 4.07 2dgdA1 LYS 57 HB2 -0.00 0.13 0.18 -0.04 1.87 2.14 2dgdA1 LYS 57 HB3 0.06 0.06 0.09 -0.04 1.79 1.96 2dgdA1 LYS 57 HG2 0.12 -0.03 0.00 -0.04 1.46 1.50 2dgdA1 LYS 57 HG3 0.07 0.04 0.07 -0.04 1.46 1.60 2dgdA1 LYS 57 HD2 0.05 -0.02 -0.01 -0.04 1.69 1.66 2dgdA1 LYS 57 HD3 0.05 0.00 0.01 -0.04 1.68 1.70 2dgdA1 LYS 57 HE2 0.01 0.04 -0.01 -0.04 2.99 2.99 2dgdA1 LYS 57 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.90 2dgdA1 TYR 58 H 0.16 0.37 -0.34 -0.55 8.29 7.92 2dgdA1 TYR 58 HA 0.01 0.03 0.42 -0.75 4.56 4.27 2dgdA1 TYR 58 HB2 0.00 0.02 0.13 -0.04 3.06 3.17 2dgdA1 TYR 58 HB3 0.01 0.11 0.20 -0.04 2.98 3.25 2dgdA1 TYR 58 HD2 0.00 0.01 -0.01 -0.04 7.15 7.12 2dgdA1 TYR 58 HE2 0.00 -0.00 -0.02 -0.04 6.85 6.78 2dgdA1 SER 59 H 0.07 0.57 -0.04 -0.55 8.46 8.52 2dgdA1 SER 59 HA -0.24 0.03 0.39 -0.75 4.49 3.92 2dgdA1 SER 59 HB2 0.06 0.07 0.10 -0.04 3.95 4.14 2dgdA1 SER 59 HB3 0.03 -0.05 -0.06 -0.04 3.93 3.81 2dgdA1 TYR 60 H 0.12 0.57 -0.26 -0.55 8.29 8.17 2dgdA1 TYR 60 HA -0.03 -0.02 0.33 -0.75 4.56 4.09 2dgdA1 TYR 60 HB2 -0.03 -0.03 0.01 -0.04 3.06 2.97 2dgdA1 TYR 60 HB3 -0.04 0.14 0.13 -0.04 2.98 3.17 2dgdA1 TYR 60 HD2 -0.02 -0.01 -0.04 -0.04 7.15 7.04 2dgdA1 TYR 60 HE2 -0.01 0.02 -0.03 -0.04 6.85 6.78 2dgdA1 SER 61 H -0.07 0.52 -0.26 -0.55 8.46 8.11 2dgdA1 SER 61 HA -0.37 -0.02 0.39 -0.75 4.49 3.74 2dgdA1 SER 61 HB2 -0.09 -0.09 0.12 -0.04 3.95 3.84 2dgdA1 SER 61 HB3 -0.03 0.08 0.17 -0.04 3.93 4.11 2dgdA1 LEU 62 H -0.26 0.41 -0.52 -0.55 8.37 7.46 2dgdA1 LEU 62 HA -0.17 0.05 0.58 -0.75 4.35 4.05 2dgdA1 LEU 62 HB2 -0.19 0.18 0.11 -0.04 1.64 1.71 2dgdA1 LEU 62 HB3 -0.14 -0.07 0.09 -0.04 1.64 1.48 2dgdA1 LEU 62 HG -0.70 0.21 0.02 -0.04 1.64 1.13 2dgdA1 LEU 62 HD13 -0.26 -0.03 0.01 -0.04 0.93 0.60 2dgdA1 LEU 62 HD23 -0.21 -0.02 -0.02 -0.04 0.89 0.60 2dgdA1 LEU 63 H -0.20 0.43 -0.22 -0.55 8.37 7.84 2dgdA1 LEU 63 HA -0.08 0.14 0.83 -0.75 4.35 4.49 2dgdA1 LEU 63 HB2 -0.04 0.10 0.02 -0.04 1.64 1.68 2dgdA1 LEU 63 HB3 -0.01 -0.02 -0.11 -0.04 1.64 1.46 2dgdA1 LEU 63 HG 0.04 -0.03 -0.02 -0.04 1.64 1.59 2dgdA1 LEU 63 HD13 0.00 -0.00 -0.31 -0.04 0.93 0.58 2dgdA1 LEU 63 HD23 0.04 0.01 -0.19 -0.04 0.89 0.71 2dgdA1 ALA 64 H -0.37 0.42 0.04 -0.55 8.40 7.94 2dgdA1 ALA 64 HA -0.24 0.05 0.30 -0.75 4.34 3.69 2dgdA1 ALA 64 HB3 -0.56 0.02 0.05 -0.04 1.41 0.88 2dgdA1 GLU 65 H -0.14 0.10 -0.30 -0.55 8.60 7.71 2dgdA1 GLU 65 HA -0.07 0.20 0.65 -0.75 4.29 4.32 2dgdA1 GLU 65 HB2 -0.08 -0.03 0.02 -0.04 2.09 1.96 2dgdA1 GLU 65 HB3 -0.08 0.00 -0.01 -0.04 1.99 1.86 2dgdA1 GLU 65 HG2 -0.06 0.01 -0.08 -0.04 2.34 2.17 2dgdA1 GLU 65 HG3 -0.05 0.02 0.05 -0.04 2.34 2.32 2dgdA1 VAL 66 H -0.10 0.13 -0.17 -0.55 8.24 7.55 2dgdA1 VAL 66 HA -0.11 0.15 0.69 -0.75 4.13 4.10 2dgdA1 VAL 66 HB -0.41 -0.05 0.06 -0.04 2.12 1.68 2dgdA1 VAL 66 HG13 -0.15 -0.02 -0.04 -0.04 0.97 0.72 2dgdA1 VAL 66 HG23 -0.12 -0.00 -0.10 -0.04 0.95 0.69 2dgdA1 SER 67 H -0.05 0.29 -0.29 -0.55 8.46 7.86 2dgdA1 SER 67 HA 0.02 0.14 0.81 -0.75 4.49 4.71 2dgdA1 SER 67 HB2 0.01 0.05 -0.11 -0.04 3.95 3.87 2dgdA1 SER 67 HB3 0.04 0.02 -0.03 -0.04 3.93 3.92 2dgdA1 ASP 68 H 0.02 0.73 0.45 -0.55 8.40 9.06 2dgdA1 ASP 68 HA 0.00 0.13 0.74 -0.75 4.63 4.75 2dgdA1 ASP 68 HB2 -0.00 0.08 0.24 -0.04 2.71 3.00 2dgdA1 ASP 68 HB3 -0.00 0.01 0.08 -0.04 2.70 2.75 2dgdA1 ILE 69 H 0.02 0.22 0.33 -0.55 8.25 8.27 2dgdA1 ILE 69 HA 0.04 0.17 0.48 -0.75 4.18 4.11 2dgdA1 ILE 69 HB 0.00 0.13 -0.17 -0.04 1.89 1.81 2dgdA1 ILE 69 HG12 0.03 -0.06 -0.00 -0.04 1.49 1.41 2dgdA1 ILE 69 HG13 0.02 0.10 0.13 -0.04 1.21 1.41 2dgdA1 ILE 69 HG23 -0.00 -0.02 -0.15 -0.04 0.93 0.72 2dgdA1 ILE 69 HD13 -0.01 -0.00 0.01 -0.04 0.88 0.84 2dgdA1 ILE 70 H 0.06 0.29 0.10 -0.55 8.25 8.14 2dgdA1 ILE 70 HA 0.06 0.33 1.12 -0.75 4.18 4.94 2dgdA1 ILE 70 HB 0.12 0.00 -0.05 -0.04 1.89 1.93 2dgdA1 ILE 70 HG12 0.09 -0.00 -0.14 -0.04 1.49 1.39 2dgdA1 ILE 70 HG13 0.12 -0.01 -0.51 -0.04 1.21 0.76 2dgdA1 ILE 70 HG23 0.14 -0.04 -0.33 -0.04 0.93 0.66 2dgdA1 ILE 70 HD13 0.27 0.00 -0.22 -0.04 0.88 0.89 2dgdA1 ILE 71 H 0.07 0.71 0.37 -0.55 8.25 8.85 2dgdA1 ILE 71 HA 0.10 0.15 1.06 -0.75 4.18 4.74 2dgdA1 ILE 71 HB 0.05 -0.01 0.21 -0.04 1.89 2.09 2dgdA1 ILE 71 HG12 0.06 0.01 -0.02 -0.04 1.49 1.50 2dgdA1 ILE 71 HG13 0.03 0.04 -0.14 -0.04 1.21 1.10 2dgdA1 ILE 71 HG23 0.08 -0.02 -0.18 -0.04 0.93 0.76 2dgdA1 ILE 71 HD13 0.03 -0.01 -0.06 -0.04 0.88 0.80 2dgdA1 TYR 72 H 0.22 0.71 0.29 -0.55 8.29 8.96 2dgdA1 TYR 72 HA 0.07 0.09 0.78 -0.75 4.56 4.75 2dgdA1 TYR 72 HB2 0.06 0.04 0.03 -0.04 3.06 3.15 2dgdA1 TYR 72 HB3 0.09 -0.01 0.25 -0.04 2.98 3.27 2dgdA1 TYR 72 HD2 0.10 0.02 0.00 -0.04 7.15 7.23 2dgdA1 TYR 72 HE2 0.16 0.04 -0.19 -0.04 6.85 6.83 2dgdA1 GLY 73 H -0.09 0.68 0.24 -0.55 8.43 8.72 2dgdA1 GLY 73 HA2 -0.00 0.04 0.50 -0.51 4.01 4.04 2dgdA1 GLY 73 HA3 -0.03 0.03 0.39 -0.51 4.01 3.89 2dgdA1 ARG 74 H -0.46 0.41 -0.31 -0.55 8.46 7.55 2dgdA1 ARG 74 HA -0.06 0.11 0.90 -0.75 4.34 4.53 2dgdA1 ARG 74 HB2 -0.47 0.13 -0.09 -0.04 1.90 1.43 2dgdA1 ARG 74 HB3 -0.02 -0.22 0.14 -0.04 1.80 1.66 2dgdA1 ARG 74 HG2 -0.14 0.01 -0.13 -0.04 1.67 1.37 2dgdA1 ARG 74 HG3 -0.46 0.09 -0.42 -0.04 1.67 0.83 2dgdA1 ARG 74 HD2 -0.06 0.07 -0.30 -0.04 3.22 2.88 2dgdA1 ARG 74 HD3 -0.08 0.05 -0.16 -0.04 3.22 2.99 2dgdA1 THR 75 H 0.08 0.04 0.23 -0.55 8.28 8.08 2dgdA1 THR 75 HA 0.15 0.21 0.83 -0.75 4.39 4.82 2dgdA1 THR 75 HB 0.04 0.01 0.10 -0.04 4.32 4.43 2dgdA1 THR 75 HG23 0.01 0.01 0.05 -0.04 1.22 1.25 2dgdA1 TYR 76 H 0.19 -0.11 0.13 -0.55 8.29 7.95 2dgdA1 TYR 76 HA -0.06 0.21 0.38 -0.75 4.56 4.33 2dgdA1 TYR 76 HB2 -0.01 0.02 0.10 -0.04 3.06 3.13 2dgdA1 TYR 76 HB3 0.08 0.02 0.07 -0.04 2.98 3.11 2dgdA1 TYR 76 HD2 0.03 0.10 -0.27 -0.04 7.15 6.97 2dgdA1 TYR 76 HE2 -0.15 -0.01 -0.28 -0.04 6.85 6.37 2dgdA1 GLY 77 H -0.44 0.38 0.29 -0.55 8.43 8.12 2dgdA1 GLY 77 HA2 -0.44 -0.07 0.41 -0.51 4.01 3.40 2dgdA1 GLY 77 HA3 -0.50 0.17 0.41 -0.51 4.01 3.57 2dgdA1 THR 78 H 0.07 0.56 -0.33 -0.55 8.28 8.03 2dgdA1 THR 78 HA 0.07 0.12 0.51 -0.75 4.39 4.35 2dgdA1 THR 78 HB 0.10 -0.03 0.06 -0.04 4.32 4.41 2dgdA1 THR 78 HG23 0.33 0.05 -0.17 -0.04 1.22 1.39 2dgdA1 HIS 79 H 0.07 0.07 0.01 -0.55 8.41 8.01 2dgdA1 HIS 79 HA -0.26 0.21 0.57 -0.75 4.63 4.40 2dgdA1 HIS 79 HB2 -0.33 -0.09 0.13 -0.04 3.26 2.93 2dgdA1 HIS 79 HB3 -0.43 0.08 -0.02 -0.04 3.20 2.79 2dgdA1 HIS 79 HD2 -0.39 -0.06 0.04 -0.04 6.97 6.51 2dgdA1 HIS 79 HE1 -1.26 0.03 -0.02 -0.04 7.75 6.45 2dgdA1 LYS 80 H 0.04 -0.05 -0.07 -0.55 8.42 7.78 2dgdA1 LYS 80 HA 0.01 0.35 1.02 -0.75 4.32 4.94 2dgdA1 LYS 80 HB2 0.03 -0.10 0.05 -0.04 1.87 1.80 2dgdA1 LYS 80 HB3 -0.28 0.03 -0.01 -0.04 1.79 1.49 2dgdA1 LYS 80 HG2 -0.03 0.00 -0.01 -0.04 1.46 1.39 2dgdA1 LYS 80 HG3 -0.02 0.09 0.04 -0.04 1.46 1.53 2dgdA1 LYS 80 HD2 0.06 0.07 -0.08 -0.04 1.69 1.70 2dgdA1 LYS 80 HD3 0.07 -0.06 -0.42 -0.04 1.68 1.23 2dgdA1 LYS 80 HE2 -0.03 0.01 -0.07 -0.04 2.99 2.86 2dgdA1 LYS 80 HE3 -0.03 -0.09 -0.05 -0.04 2.99 2.77 2dgdA1 HIS 81 H 0.09 0.16 -0.16 -0.55 8.41 7.96 2dgdA1 HIS 81 HA -0.01 0.25 1.01 -0.75 4.63 5.12 2dgdA1 HIS 81 HB2 -0.22 0.09 0.18 -0.04 3.26 3.27 2dgdA1 HIS 81 HB3 -0.17 -0.08 0.23 -0.04 3.20 3.14 2dgdA1 HIS 81 HD2 -0.03 -0.02 0.01 -0.04 6.97 6.88 2dgdA1 HIS 81 HE1 -0.11 0.01 -0.07 -0.04 7.75 7.54 2dgdA1 ALA 82 H 0.09 0.23 -0.22 -0.55 8.40 7.95 2dgdA1 ALA 82 HA 0.01 0.05 0.40 -0.75 4.34 4.06 2dgdA1 ALA 82 HB3 0.07 0.11 0.09 -0.04 1.41 1.64 2dgdA1 HIS 83 H 0.31 0.12 -0.33 -0.55 8.41 7.96 2dgdA1 HIS 83 HA -0.01 0.11 0.33 -0.75 4.63 4.31 2dgdA1 HIS 83 HB2 -0.01 0.05 -0.01 -0.04 3.26 3.26 2dgdA1 HIS 83 HB3 -0.02 0.05 0.04 -0.04 3.20 3.22 2dgdA1 HIS 83 HD2 0.00 0.02 -0.13 -0.04 6.97 6.83 2dgdA1 HIS 83 HE1 -0.24 0.28 0.21 -0.04 7.75 7.96 2dgdA1 VAL 84 H -0.57 0.32 -0.30 -0.55 8.24 7.14 2dgdA1 VAL 84 HA -0.12 0.08 0.44 -0.75 4.13 3.77 2dgdA1 VAL 84 HB 0.04 0.15 0.14 -0.04 2.12 2.40 2dgdA1 VAL 84 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.85 2dgdA1 VAL 84 HG23 -0.27 -0.03 0.05 -0.04 0.95 0.66 2dgdA1 ILE 85 H -0.08 0.33 -0.11 -0.55 8.25 7.84 2dgdA1 ILE 85 HA -0.21 0.01 0.37 -0.75 4.18 3.60 2dgdA1 ILE 85 HB -0.13 0.15 0.14 -0.04 1.89 2.01 2dgdA1 ILE 85 HG12 -0.25 -0.04 -0.05 -0.04 1.49 1.11 2dgdA1 ILE 85 HG13 0.03 0.06 0.01 -0.04 1.21 1.27 2dgdA1 ILE 85 HG23 -0.37 0.00 -0.13 -0.04 0.93 0.39 2dgdA1 ILE 85 HD13 -0.33 -0.02 -0.18 -0.04 0.88 0.31 2dgdA1 LYS 86 H -0.06 0.53 -0.06 -0.55 8.42 8.28 2dgdA1 LYS 86 HA -0.06 0.12 0.35 -0.75 4.32 3.98 2dgdA1 LYS 86 HB2 -0.00 0.04 -0.01 -0.04 1.87 1.86 2dgdA1 LYS 86 HB3 -0.01 -0.01 0.03 -0.04 1.79 1.76 2dgdA1 LYS 86 HG2 -0.01 0.37 0.11 -0.04 1.46 1.89 2dgdA1 LYS 86 HG3 0.03 -0.10 -0.12 -0.04 1.46 1.23 2dgdA1 LYS 86 HD2 -0.00 0.06 0.00 -0.04 1.69 1.71 2dgdA1 LYS 86 HD3 0.02 -0.08 -0.03 -0.04 1.68 1.55 2dgdA1 LYS 86 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 2dgdA1 LYS 86 HE3 0.03 0.04 -0.01 -0.04 2.99 3.01 2dgdA1 ARG 87 H -0.06 0.26 -0.55 -0.55 8.46 7.56 2dgdA1 ARG 87 HA -0.04 0.01 0.35 -0.75 4.34 3.91 2dgdA1 ARG 87 HB2 -0.01 0.07 0.13 -0.04 1.90 2.06 2dgdA1 ARG 87 HB3 -0.05 0.13 0.18 -0.04 1.80 2.02 2dgdA1 ARG 87 HG2 -0.03 0.03 -0.19 -0.04 1.67 1.44 2dgdA1 ARG 87 HG3 -0.01 -0.04 -0.00 -0.04 1.67 1.58 2dgdA1 ARG 87 HD2 -0.02 -0.01 -0.04 -0.04 3.22 3.11 2dgdA1 ARG 87 HD3 0.00 -0.04 -0.04 -0.04 3.22 3.10 2dgdA1 VAL 88 H -0.13 0.41 -0.08 -0.55 8.24 7.89 2dgdA1 VAL 88 HA -0.13 0.03 0.46 -0.75 4.13 3.73 2dgdA1 VAL 88 HB -0.21 0.02 0.05 -0.04 2.12 1.94 2dgdA1 VAL 88 HG13 -0.14 -0.03 -0.15 -0.04 0.97 0.61 2dgdA1 VAL 88 HG23 -0.13 0.07 0.05 -0.04 0.95 0.90 2dgdA1 ILE 89 H -0.23 0.66 -0.11 -0.55 8.25 8.03 2dgdA1 ILE 89 HA -0.75 0.16 0.92 -0.75 4.18 3.75 2dgdA1 ILE 89 HB -0.17 -0.02 0.08 -0.04 1.89 1.73 2dgdA1 ILE 89 HG12 -0.69 0.06 -0.17 -0.04 1.49 0.65 2dgdA1 ILE 89 HG13 -0.33 -0.09 -0.24 -0.04 1.21 0.51 2dgdA1 ILE 89 HG23 -0.12 0.00 -0.20 -0.04 0.93 0.57 2dgdA1 ILE 89 HD13 -0.00 -0.02 -0.11 -0.04 0.88 0.71 2dgdA1 LYS 90 H -0.21 0.18 0.03 -0.55 8.42 7.87 2dgdA1 LYS 90 HA -0.06 0.09 0.45 -0.75 4.32 4.04 2dgdA1 LYS 90 HB2 -0.04 0.04 0.09 -0.04 1.87 1.92 2dgdA1 LYS 90 HB3 -0.02 0.00 0.12 -0.04 1.79 1.86 2dgdA1 LYS 90 HG2 -0.01 0.04 -0.21 -0.04 1.46 1.24 2dgdA1 LYS 90 HG3 -0.02 -0.03 0.04 -0.04 1.46 1.40 2dgdA1 LYS 90 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.64 2dgdA1 LYS 90 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 2dgdA1 LYS 90 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.93 2dgdA1 LYS 90 HE3 0.00 0.03 -0.03 -0.04 2.99 2.95 2dgdA1 ASP 91 H -0.02 0.12 0.23 -0.55 8.40 8.18 2dgdA1 ASP 91 HA -0.00 -0.01 0.35 -0.75 4.63 4.22 2dgdA1 ASP 91 HB2 0.01 0.25 0.05 -0.04 2.71 2.98 2dgdA1 ASP 91 HB3 0.00 -0.01 0.20 -0.04 2.70 2.86 2dgdA1 VAL 92 H -0.03 0.32 -0.31 -0.55 8.24 7.68 2dgdA1 VAL 92 HA 0.03 0.12 0.36 -0.75 4.13 3.88 2dgdA1 VAL 92 HB -0.05 0.11 -0.02 -0.04 2.12 2.12 2dgdA1 VAL 92 HG13 -0.02 -0.05 -0.17 -0.04 0.97 0.69 2dgdA1 VAL 92 HG23 0.07 -0.03 -0.19 -0.04 0.95 0.75 2dgdA1 VAL 93 H 0.08 0.60 0.43 -0.55 8.24 8.80 2dgdA1 VAL 93 HA 0.07 0.17 0.87 -0.75 4.13 4.49 2dgdA1 VAL 93 HB 0.08 -0.05 0.21 -0.04 2.12 2.32 2dgdA1 VAL 93 HG13 0.11 -0.00 -0.18 -0.04 0.97 0.86 2dgdA1 VAL 93 HG23 0.03 0.04 -0.07 -0.04 0.95 0.91 2dgdA1 ILE 94 H 0.12 0.26 0.06 -0.55 8.25 8.14 2dgdA1 ILE 94 HA 0.21 0.27 0.93 -0.75 4.18 4.85 2dgdA1 ILE 94 HB 0.13 -0.01 0.19 -0.04 1.89 2.16 2dgdA1 ILE 94 HG12 0.15 0.04 -0.06 -0.04 1.49 1.58 2dgdA1 ILE 94 HG13 0.09 0.08 -0.25 -0.04 1.21 1.08 2dgdA1 ILE 94 HG23 0.18 -0.05 0.02 -0.04 0.93 1.04 2dgdA1 ILE 94 HD13 0.05 0.00 0.00 -0.04 0.88 0.89 2dgdA1 PRO 95 HA 0.19 0.10 0.30 -0.51 4.44 4.52 2dgdA1 PRO 95 HB2 0.19 -0.07 -0.06 -0.04 2.28 2.30 2dgdA1 PRO 95 HB3 0.15 0.13 0.04 -0.04 2.02 2.30 2dgdA1 PRO 95 HG2 0.17 -0.06 0.12 -0.04 2.03 2.21 2dgdA1 PRO 95 HG3 0.11 0.03 0.06 -0.04 2.03 2.19 2dgdA1 PRO 95 HD2 0.20 0.29 0.43 -0.04 3.68 4.57 2dgdA1 PRO 95 HD3 0.15 0.16 0.06 -0.04 3.65 3.98 2dgdA1 GLU 96 H 0.22 0.16 -0.22 -0.55 8.60 8.21 2dgdA1 GLU 96 HA 0.38 0.04 0.37 -0.75 4.29 4.33 2dgdA1 GLU 96 HB2 0.22 -0.05 0.08 -0.04 2.09 2.31 2dgdA1 GLU 96 HB3 0.16 0.03 0.04 -0.04 1.99 2.18 2dgdA1 GLU 96 HG2 0.16 0.08 -0.16 -0.04 2.34 2.38 2dgdA1 GLU 96 HG3 0.45 0.01 0.01 -0.04 2.34 2.77 2dgdA1 GLU 97 H 0.19 0.25 -0.13 -0.55 8.60 8.37 2dgdA1 GLU 97 HA 0.20 0.08 0.50 -0.75 4.29 4.32 2dgdA1 GLU 97 HB2 0.15 0.10 0.12 -0.04 2.09 2.42 2dgdA1 GLU 97 HB3 0.14 0.04 0.06 -0.04 1.99 2.18 2dgdA1 GLU 97 HG2 0.07 0.03 0.02 -0.04 2.34 2.41 2dgdA1 GLU 97 HG3 0.11 -0.10 0.06 -0.04 2.34 2.37 2dgdA1 SER 98 H 0.23 0.32 -0.30 -0.55 8.46 8.17 2dgdA1 SER 98 HA 0.34 0.06 0.38 -0.75 4.49 4.51 2dgdA1 SER 98 HB2 0.24 0.08 -0.14 -0.04 3.95 4.09 2dgdA1 SER 98 HB3 0.39 0.21 -0.22 -0.04 3.93 4.26 2dgdA1 VAL 99 H 0.23 0.47 -0.19 -0.55 8.24 8.20 2dgdA1 VAL 99 HA -0.07 0.04 0.29 -0.75 4.13 3.63 2dgdA1 VAL 99 HB 0.28 0.17 0.09 -0.04 2.12 2.62 2dgdA1 VAL 99 HG13 -0.89 -0.01 -0.22 -0.04 0.97 -0.19 2dgdA1 VAL 99 HG23 0.20 0.05 -0.09 -0.04 0.95 1.07 2dgdA1 TYR 100 H 0.44 0.29 -0.31 -0.55 8.29 8.16 2dgdA1 TYR 100 HA 0.37 0.04 0.33 -0.75 4.56 4.54 2dgdA1 TYR 100 HB2 0.24 -0.01 0.10 -0.04 3.06 3.35 2dgdA1 TYR 100 HB3 0.17 0.12 0.15 -0.04 2.98 3.38 2dgdA1 TYR 100 HD2 0.31 -0.02 -0.06 -0.04 7.15 7.34 2dgdA1 TYR 100 HE2 0.02 0.11 -0.01 -0.04 6.85 6.94 2dgdA1 GLU 101 H 0.28 0.47 -0.13 -0.55 8.60 8.68 2dgdA1 GLU 101 HA 0.04 0.02 0.41 -0.75 4.29 4.01 2dgdA1 GLU 101 HB2 0.46 0.08 0.13 -0.04 2.09 2.72 2dgdA1 GLU 101 HB3 0.35 -0.02 0.02 -0.04 1.99 2.31 2dgdA1 GLU 101 HG2 0.30 0.18 0.11 -0.04 2.34 2.89 2dgdA1 GLU 101 HG3 0.22 -0.03 0.01 -0.04 2.34 2.50 2dgdA1 LEU 102 H -0.10 0.62 -0.20 -0.55 8.37 8.15 2dgdA1 LEU 102 HA -0.93 0.03 0.36 -0.75 4.35 3.05 2dgdA1 LEU 102 HB2 -1.30 0.04 0.04 -0.04 1.64 0.38 2dgdA1 LEU 102 HB3 -0.57 0.03 0.08 -0.04 1.64 1.15 2dgdA1 LEU 102 HG -0.92 0.00 -0.29 -0.04 1.64 0.39 2dgdA1 LEU 102 HD13 -1.89 -0.01 -0.05 -0.04 0.93 -1.05 2dgdA1 LEU 102 HD23 -1.50 -0.01 -0.14 -0.04 0.89 -0.81 2dgdA1 LEU 103 H -0.24 0.67 -0.11 -0.55 8.37 8.15 2dgdA1 LEU 103 HA -0.21 0.03 0.33 -0.75 4.35 3.75 2dgdA1 LEU 103 HB2 -0.07 0.10 0.08 -0.04 1.64 1.71 2dgdA1 LEU 103 HB3 -0.03 -0.01 -0.09 -0.04 1.64 1.47 2dgdA1 LEU 103 HG -0.35 0.10 -0.03 -0.04 1.64 1.33 2dgdA1 LEU 103 HD13 -0.79 -0.04 -0.19 -0.04 0.93 -0.13 2dgdA1 LEU 103 HD23 -0.25 -0.01 -0.15 -0.04 0.89 0.44 2dgdA1 LYS 104 H -0.17 0.55 -0.21 -0.55 8.42 8.03 2dgdA1 LYS 104 HA -0.09 0.03 0.45 -0.75 4.32 3.95 2dgdA1 LYS 104 HB2 -0.23 0.12 0.21 -0.04 1.87 1.93 2dgdA1 LYS 104 HB3 -0.11 -0.05 -0.02 -0.04 1.79 1.57 2dgdA1 LYS 104 HG2 -0.23 -0.02 0.05 -0.04 1.46 1.22 2dgdA1 LYS 104 HG3 -0.64 0.05 0.03 -0.04 1.46 0.86 2dgdA1 LYS 104 HD2 -0.16 -0.00 -0.00 -0.04 1.69 1.49 2dgdA1 LYS 104 HD3 -0.43 -0.04 -0.05 -0.04 1.68 1.12 2dgdA1 LYS 104 HE2 -0.05 0.03 -0.02 -0.04 2.99 2.91 2dgdA1 LYS 104 HE3 -0.05 -0.01 -0.01 -0.04 2.99 2.88 2dgdA1 LYS 105 H -0.08 0.71 -0.05 -0.55 8.42 8.44 2dgdA1 LYS 105 HA 0.01 -0.03 0.40 -0.75 4.32 3.95 2dgdA1 LYS 105 HB2 0.13 -0.02 0.12 -0.04 1.87 2.06 2dgdA1 LYS 105 HB3 -0.07 0.10 0.11 -0.04 1.79 1.90 2dgdA1 LYS 105 HG2 0.07 0.01 -0.08 -0.04 1.46 1.42 2dgdA1 LYS 105 HG3 0.09 -0.05 0.10 -0.04 1.46 1.55 2dgdA1 LYS 105 HD2 0.28 -0.04 -0.01 -0.04 1.69 1.88 2dgdA1 LYS 105 HD3 0.55 0.01 -0.04 -0.04 1.68 2.16 2dgdA1 LYS 105 HE2 0.15 -0.03 -0.00 -0.04 2.99 3.07 2dgdA1 LYS 105 HE3 0.27 -0.02 -0.02 -0.04 2.99 3.18 2dgdA1 LEU 106 H -0.12 0.28 -0.72 -0.55 8.37 7.26 2dgdA1 LEU 106 HA -0.04 0.07 0.63 -0.75 4.35 4.25 2dgdA1 LEU 106 HB2 -0.13 0.06 0.07 -0.04 1.64 1.60 2dgdA1 LEU 106 HB3 -0.07 -0.03 0.12 -0.04 1.64 1.62 2dgdA1 LEU 106 HG -0.28 0.16 -0.05 -0.04 1.64 1.43 2dgdA1 LEU 106 HD13 -0.29 -0.04 -0.12 -0.04 0.93 0.43 2dgdA1 LEU 106 HD23 -0.05 -0.02 -0.04 -0.04 0.89 0.74 2dgdA1 ASN 107 H -0.03 0.56 -0.44 -0.55 8.53 8.08 2dgdA1 ASN 107 HA -0.02 0.02 0.33 -0.75 4.76 4.34 2dgdA1 ASN 107 HB2 0.00 0.15 0.08 -0.04 2.88 3.06 2dgdA1 ASN 107 HB3 -0.00 -0.11 0.17 -0.04 2.79 2.81 2dgdA1 ASN 107 HD21 0.01 -0.04 -0.05 -0.04 7.03 6.91 2dgdA1 ASN 107 HD22 0.01 0.03 -0.15 -0.04 7.74 7.58 2dgdA1 VAL 108 H 0.02 0.39 -0.05 -0.55 8.24 8.05 2dgdA1 VAL 108 HA 0.05 0.13 0.85 -0.75 4.13 4.41 2dgdA1 VAL 108 HB 0.12 -0.03 -0.04 -0.04 2.12 2.14 2dgdA1 VAL 108 HG13 0.09 -0.04 -0.32 -0.04 0.97 0.66 2dgdA1 VAL 108 HG23 -0.03 0.02 -0.20 -0.04 0.95 0.70 2dgdA1 ARG 109 H 0.08 0.07 0.23 -0.55 8.46 8.29 2dgdA1 ARG 109 HA 0.06 0.29 0.98 -0.75 4.34 4.91 2dgdA1 ARG 109 HB2 0.04 -0.01 0.15 -0.04 1.90 2.04 2dgdA1 ARG 109 HB3 0.03 -0.05 0.05 -0.04 1.80 1.78 2dgdA1 ARG 109 HG2 -0.04 0.11 -0.11 -0.04 1.67 1.60 2dgdA1 ARG 109 HG3 0.00 0.06 -0.16 -0.04 1.67 1.53 2dgdA1 ARG 109 HD2 -0.00 -0.05 0.00 -0.04 3.22 3.13 2dgdA1 ARG 109 HD3 -0.03 0.00 -0.00 -0.04 3.22 3.15 2dgdA1 LYS 110 H 0.09 0.08 0.26 -0.55 8.42 8.30 2dgdA1 LYS 110 HA 0.13 0.26 1.01 -0.75 4.32 4.96 2dgdA1 LYS 110 HB2 0.07 -0.01 0.27 -0.04 1.87 2.16 2dgdA1 LYS 110 HB3 0.09 0.05 0.11 -0.04 1.79 2.01 2dgdA1 LYS 110 HG2 0.07 -0.03 0.04 -0.04 1.46 1.51 2dgdA1 LYS 110 HG3 0.06 -0.10 -0.02 -0.04 1.46 1.36 2dgdA1 LYS 110 HD2 0.05 0.03 0.08 -0.04 1.69 1.81 2dgdA1 LYS 110 HD3 0.06 0.21 0.10 -0.04 1.68 2.01 2dgdA1 LYS 110 HE2 0.04 -0.05 0.01 -0.04 2.99 2.95 2dgdA1 LYS 110 HE3 0.04 -0.05 0.01 -0.04 2.99 2.95 2dgdA1 LEU 111 H 0.12 0.76 0.43 -0.55 8.37 9.14 2dgdA1 LEU 111 HA 0.07 0.30 1.07 -0.75 4.35 5.04 2dgdA1 LEU 111 HB2 -0.07 0.05 -0.37 -0.04 1.64 1.21 2dgdA1 LEU 111 HB3 -0.01 -0.05 -0.13 -0.04 1.64 1.41 2dgdA1 LEU 111 HG -0.12 -0.02 -0.35 -0.04 1.64 1.11 2dgdA1 LEU 111 HD13 -0.20 0.07 -0.24 -0.04 0.93 0.51 2dgdA1 LEU 111 HD23 -0.69 -0.02 -0.22 -0.04 0.89 -0.08 2dgdA1 TRP 112 H 0.20 0.56 0.37 -0.55 7.97 8.56 2dgdA1 TRP 112 HA 0.03 0.22 0.91 -0.75 4.62 5.02 2dgdA1 TRP 112 HB2 -0.00 0.06 -0.05 -0.04 3.23 3.21 2dgdA1 TRP 112 HB3 -0.02 -0.05 0.09 -0.04 3.23 3.21 2dgdA1 TRP 112 HD1 -0.01 0.06 -0.44 -0.04 7.22 6.79 2dgdA1 TRP 112 HE1 -0.12 -0.02 -0.12 -0.04 10.20 9.89 2dgdA1 TRP 112 HE3 -0.03 -0.08 -0.52 -0.04 7.59 6.91 2dgdA1 TRP 112 HZ2 -0.41 0.02 -0.18 -0.04 7.44 6.83 2dgdA1 TRP 112 HZ3 -0.03 -0.11 -0.31 -0.04 7.13 6.64 2dgdA1 TRP 112 HH2 0.04 0.10 -0.14 -0.04 7.19 7.15 2dgdA1 ILE 113 H -0.71 0.57 0.33 -0.55 8.25 7.88 2dgdA1 ILE 113 HA -0.05 0.28 1.26 -0.75 4.18 4.92 2dgdA1 ILE 113 HB -0.20 -0.03 0.13 -0.04 1.89 1.74 2dgdA1 ILE 113 HG12 -0.11 0.04 -0.16 -0.04 1.49 1.22 2dgdA1 ILE 113 HG13 -0.11 -0.03 -0.43 -0.04 1.21 0.60 2dgdA1 ILE 113 HG23 -0.05 -0.03 -0.23 -0.04 0.93 0.58 2dgdA1 ILE 113 HD13 0.03 -0.01 -0.13 -0.04 0.88 0.73 2dgdA1 GLY 114 H -0.02 0.79 0.44 -0.55 8.43 9.09 2dgdA1 GLY 114 HA2 -0.01 0.26 1.04 -0.51 4.01 4.79 2dgdA1 GLY 114 HA3 0.25 0.01 0.31 -0.51 4.01 4.07 2dgdA1 THR 115 H -0.03 0.56 0.45 -0.55 8.28 8.71 2dgdA1 THR 115 HA -0.23 0.23 0.90 -0.75 4.39 4.53 2dgdA1 THR 115 HB -0.39 -0.05 0.14 -0.04 4.32 3.98 2dgdA1 THR 115 HG23 0.02 0.06 -0.26 -0.04 1.22 1.00 2dgdA1 PRO 116 HA -0.10 0.13 0.88 -0.51 4.44 4.84 2dgdA1 PRO 116 HB2 -0.12 0.00 0.05 -0.04 2.28 2.17 2dgdA1 PRO 116 HB3 -0.15 0.14 0.02 -0.04 2.02 1.99 2dgdA1 PRO 116 HG2 -0.65 -0.01 -0.09 -0.04 2.03 1.25 2dgdA1 PRO 116 HG3 -0.30 0.04 0.00 -0.04 2.03 1.72 2dgdA1 PRO 116 HD2 -1.37 0.01 0.16 -0.04 3.68 2.43 2dgdA1 PRO 116 HD3 -0.41 0.44 0.12 -0.04 3.65 3.76 2dgdA1 TYR 117 H -0.48 0.08 -0.07 -0.55 8.29 7.27 2dgdA1 TYR 117 HA 0.01 0.37 0.51 -0.75 4.56 4.70 2dgdA1 TYR 117 HB2 0.01 -0.01 -0.13 -0.04 3.06 2.89 2dgdA1 TYR 117 HB3 0.01 -0.06 0.14 -0.04 2.98 3.03 2dgdA1 TYR 117 HD2 0.01 0.07 -0.11 -0.04 7.15 7.09 2dgdA1 TYR 117 HE2 0.03 0.02 -0.04 -0.04 6.85 6.82 2dgdA1 ILE 118 H 0.16 0.16 0.16 -0.55 8.25 8.18 2dgdA1 ILE 118 HA 0.08 0.21 0.74 -0.75 4.18 4.46 2dgdA1 ILE 118 HB 0.05 0.02 0.04 -0.04 1.89 1.96 2dgdA1 ILE 118 HG12 0.07 0.03 0.12 -0.04 1.49 1.66 2dgdA1 ILE 118 HG13 0.04 -0.24 -0.03 -0.04 1.21 0.94 2dgdA1 ILE 118 HG23 0.06 0.08 -0.20 -0.04 0.93 0.82 2dgdA1 ILE 118 HD13 0.02 0.04 -0.03 -0.04 0.88 0.87 2dgdA1 LYS 119 H 0.06 0.26 0.11 -0.55 8.42 8.30 2dgdA1 LYS 119 HA 0.08 0.09 0.27 -0.75 4.32 4.01 2dgdA1 LYS 119 HB2 0.04 -0.06 0.11 -0.04 1.87 1.93 2dgdA1 LYS 119 HB3 0.05 0.08 -0.04 -0.04 1.79 1.85 2dgdA1 LYS 119 HG2 0.07 0.04 0.07 -0.04 1.46 1.60 2dgdA1 LYS 119 HG3 0.05 0.01 0.10 -0.04 1.46 1.58 2dgdA1 LYS 119 HD2 0.04 -0.01 0.02 -0.04 1.69 1.71 2dgdA1 LYS 119 HD3 0.05 0.02 0.00 -0.04 1.68 1.71 2dgdA1 LYS 119 HE2 0.05 0.03 0.02 -0.04 2.99 3.05 2dgdA1 LYS 119 HE3 0.04 0.01 0.03 -0.04 2.99 3.03 2dgdA1 GLU 120 H 0.03 0.09 -0.14 -0.55 8.60 8.04 2dgdA1 GLU 120 HA 0.01 0.11 0.39 -0.75 4.29 4.05 2dgdA1 GLU 120 HB2 -0.00 -0.08 0.12 -0.04 2.09 2.08 2dgdA1 GLU 120 HB3 -0.01 0.06 0.03 -0.04 1.99 2.03 2dgdA1 GLU 120 HG2 0.00 0.05 0.03 -0.04 2.34 2.38 2dgdA1 GLU 120 HG3 0.01 0.07 0.04 -0.04 2.34 2.41 2dgdA1 ARG 121 H -0.00 0.16 0.02 -0.55 8.46 8.09 2dgdA1 ARG 121 HA -0.09 0.07 0.42 -0.75 4.34 3.99 2dgdA1 ARG 121 HB2 -0.11 0.01 0.15 -0.04 1.90 1.90 2dgdA1 ARG 121 HB3 -0.08 -0.04 0.07 -0.04 1.80 1.70 2dgdA1 ARG 121 HG2 -0.52 -0.02 -0.03 -0.04 1.67 1.06 2dgdA1 ARG 121 HG3 -0.28 0.02 0.07 -0.04 1.67 1.44 2dgdA1 ARG 121 HD2 -0.29 0.04 0.03 -0.04 3.22 2.96 2dgdA1 ARG 121 HD3 -0.82 -0.03 0.02 -0.04 3.22 2.35 2dgdA1 THR 122 H 0.08 0.45 -0.40 -0.55 8.28 7.86 2dgdA1 THR 122 HA 0.17 -0.01 0.31 -0.75 4.39 4.10 2dgdA1 THR 122 HB 0.08 0.15 -0.17 -0.04 4.32 4.34 2dgdA1 THR 122 HG23 0.03 0.00 -0.26 -0.04 1.22 0.96 2dgdA1 LEU 123 H -0.00 0.53 -0.28 -0.55 8.37 8.07 2dgdA1 LEU 123 HA -0.20 0.04 0.43 -0.75 4.35 3.87 2dgdA1 LEU 123 HB2 0.00 0.17 0.18 -0.04 1.64 1.95 2dgdA1 LEU 123 HB3 -0.02 0.02 0.05 -0.04 1.64 1.65 2dgdA1 LEU 123 HG 0.01 -0.02 -0.00 -0.04 1.64 1.59 2dgdA1 LEU 123 HD13 -0.04 -0.01 0.04 -0.04 0.93 0.87 2dgdA1 LEU 123 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.81 2dgdA1 GLU 124 H -0.02 0.32 -0.20 -0.55 8.60 8.16 2dgdA1 GLU 124 HA 0.03 0.07 0.46 -0.75 4.29 4.10 2dgdA1 GLU 124 HB2 -0.07 0.08 0.10 -0.04 2.09 2.16 2dgdA1 GLU 124 HB3 -0.03 -0.03 0.04 -0.04 1.99 1.93 2dgdA1 GLU 124 HG2 -0.02 0.00 0.00 -0.04 2.34 2.28 2dgdA1 GLU 124 HG3 -0.04 0.25 0.07 -0.04 2.34 2.58 2dgdA1 GLU 125 H 0.05 0.40 -0.21 -0.55 8.60 8.29 2dgdA1 GLU 125 HA 0.29 0.03 0.44 -0.75 4.29 4.29 2dgdA1 GLU 125 HB2 0.20 -0.02 0.09 -0.04 2.09 2.32 2dgdA1 GLU 125 HB3 0.19 0.15 0.06 -0.04 1.99 2.34 2dgdA1 GLU 125 HG2 0.37 -0.03 -0.07 -0.04 2.34 2.57 2dgdA1 GLU 125 HG3 0.66 0.05 -0.12 -0.04 2.34 2.89 2dgdA1 VAL 126 H -0.00 0.48 -0.18 -0.55 8.24 7.99 2dgdA1 VAL 126 HA 0.07 0.05 0.38 -0.75 4.13 3.88 2dgdA1 VAL 126 HB -0.27 0.12 0.17 -0.04 2.12 2.10 2dgdA1 VAL 126 HG13 -0.22 -0.00 -0.13 -0.04 0.97 0.58 2dgdA1 VAL 126 HG23 -0.87 0.07 0.00 -0.04 0.95 0.11 2dgdA1 GLU 127 H 0.04 0.45 -0.19 -0.55 8.60 8.36 2dgdA1 GLU 127 HA 0.04 0.03 0.42 -0.75 4.29 4.03 2dgdA1 GLU 127 HB2 0.02 -0.02 0.11 -0.04 2.09 2.16 2dgdA1 GLU 127 HB3 0.05 0.11 0.19 -0.04 1.99 2.31 2dgdA1 GLU 127 HG2 0.05 -0.03 -0.19 -0.04 2.34 2.12 2dgdA1 GLU 127 HG3 0.04 -0.04 -0.01 -0.04 2.34 2.29 2dgdA1 TRP 128 H 0.29 0.34 -0.41 -0.55 7.97 7.65 2dgdA1 TRP 128 HA -0.12 0.02 0.41 -0.75 4.62 4.18 2dgdA1 TRP 128 HB2 0.00 0.01 0.12 -0.04 3.23 3.32 2dgdA1 TRP 128 HB3 -0.05 0.11 0.18 -0.04 3.23 3.43 2dgdA1 TRP 128 HD1 -1.40 0.03 -0.18 -0.04 7.22 5.63 2dgdA1 TRP 128 HE1 -0.84 -0.01 -0.08 -0.04 10.20 9.23 2dgdA1 TRP 128 HE3 -0.01 0.00 0.01 -0.04 7.59 7.55 2dgdA1 TRP 128 HZ2 -0.50 0.01 -0.01 -0.04 7.44 6.90 2dgdA1 TRP 128 HZ3 -0.06 -0.00 0.00 -0.04 7.13 7.03 2dgdA1 TRP 128 HH2 -0.23 0.17 0.12 -0.04 7.19 7.21 2dgdA1 TRP 129 H 0.32 0.43 -0.22 -0.55 7.97 7.95 2dgdA1 TRP 129 HA -0.02 0.11 0.57 -0.75 4.62 4.52 2dgdA1 TRP 129 HB2 0.05 0.09 0.07 -0.04 3.23 3.40 2dgdA1 TRP 129 HB3 -0.04 0.01 -0.08 -0.04 3.23 3.08 2dgdA1 TRP 129 HD1 0.25 0.28 -0.02 -0.04 7.22 7.69 2dgdA1 TRP 129 HE1 0.37 -0.14 -0.06 -0.04 10.20 10.33 2dgdA1 TRP 129 HE3 -0.25 0.06 -0.08 -0.04 7.59 7.28 2dgdA1 TRP 129 HZ2 -0.04 -0.12 -0.04 -0.04 7.44 7.20 2dgdA1 TRP 129 HZ3 0.10 0.04 -0.12 -0.04 7.13 7.12 2dgdA1 TRP 129 HH2 -0.05 0.06 -0.03 -0.04 7.19 7.13 2dgdA1 ARG 130 H 0.15 0.40 -0.11 -0.55 8.46 8.35 2dgdA1 ARG 130 HA 0.18 0.28 0.59 -0.75 4.34 4.64 2dgdA1 ARG 130 HB2 0.09 0.01 0.14 -0.04 1.90 2.11 2dgdA1 ARG 130 HB3 0.04 0.02 0.18 -0.04 1.80 2.00 2dgdA1 ARG 130 HG2 0.02 -0.03 -0.12 -0.04 1.67 1.51 2dgdA1 ARG 130 HG3 0.06 0.13 0.15 -0.04 1.67 1.96 2dgdA1 ARG 130 HD2 0.03 -0.03 0.01 -0.04 3.22 3.18 2dgdA1 ARG 130 HD3 0.03 -0.03 0.01 -0.04 3.22 3.19 2dgdA1 ASN 131 H -0.08 0.47 -0.14 -0.55 8.53 8.22 2dgdA1 ASN 131 HA -0.10 0.04 0.41 -0.75 4.76 4.35 2dgdA1 ASN 131 HB2 -0.32 0.11 0.07 -0.04 2.88 2.70 2dgdA1 ASN 131 HB3 -0.23 -0.05 0.08 -0.04 2.79 2.55 2dgdA1 ASN 131 HD21 -0.04 -0.08 0.00 -0.04 7.03 6.88 2dgdA1 ASN 131 HD22 -0.11 -0.03 0.00 -0.04 7.74 7.56 2dgdA1 LYS 132 H -0.13 0.18 -0.84 -0.55 8.42 7.07 2dgdA1 LYS 132 HA -0.29 0.06 0.61 -0.75 4.32 3.95 2dgdA1 LYS 132 HB2 0.16 0.17 0.07 -0.04 1.87 2.23 2dgdA1 LYS 132 HB3 0.06 -0.04 0.11 -0.04 1.79 1.88 2dgdA1 LYS 132 HG2 -0.78 -0.05 0.00 -0.04 1.46 0.59 2dgdA1 LYS 132 HG3 -1.00 0.32 0.08 -0.04 1.46 0.82 2dgdA1 LYS 132 HD2 -1.24 -0.03 -0.03 -0.04 1.69 0.35 2dgdA1 LYS 132 HD3 -0.65 -0.02 -0.00 -0.04 1.68 0.97 2dgdA1 LYS 132 HE2 -0.93 -0.02 -0.03 -0.04 2.99 1.98 2dgdA1 LYS 132 HE3 -2.04 0.01 -0.07 -0.04 2.99 0.85 2dgdA1 GLY 133 H -0.05 0.44 -0.39 -0.55 8.43 7.89 2dgdA1 GLY 133 HA2 -0.11 -0.04 0.25 -0.51 4.01 3.61 2dgdA1 GLY 133 HA3 -0.22 0.12 0.75 -0.51 4.01 4.15 2dgdA1 PHE 134 H 0.17 0.22 0.22 -0.55 8.34 8.40 2dgdA1 PHE 134 HA 0.05 0.34 1.08 -0.75 4.62 5.34 2dgdA1 PHE 134 HB2 0.17 -0.06 -0.19 -0.04 3.15 3.02 2dgdA1 PHE 134 HB3 0.09 -0.02 -0.20 -0.04 3.06 2.89 2dgdA1 PHE 134 HD2 0.18 0.13 -0.24 -0.04 7.28 7.31 2dgdA1 PHE 134 HE2 0.29 0.01 -0.15 -0.04 7.38 7.49 2dgdA1 PHE 134 HZ -0.08 -0.03 -0.09 -0.04 7.32 7.07 2dgdA1 GLU 135 H 0.17 0.78 0.35 -0.55 8.60 9.35 2dgdA1 GLU 135 HA 0.10 0.06 0.75 -0.75 4.29 4.44 2dgdA1 GLU 135 HB2 0.06 0.03 0.07 -0.04 2.09 2.20 2dgdA1 GLU 135 HB3 0.09 -0.01 0.19 -0.04 1.99 2.22 2dgdA1 GLU 135 HG2 0.08 -0.03 -0.29 -0.04 2.34 2.06 2dgdA1 GLU 135 HG3 0.06 -0.01 -0.01 -0.04 2.34 2.34 2dgdA1 ILE 136 H 0.10 0.17 0.11 -0.55 8.25 8.08 2dgdA1 ILE 136 HA 0.09 0.35 0.98 -0.75 4.18 4.85 2dgdA1 ILE 136 HB 0.08 -0.04 0.18 -0.04 1.89 2.08 2dgdA1 ILE 136 HG12 0.09 0.03 -0.17 -0.04 1.49 1.40 2dgdA1 ILE 136 HG13 0.16 0.05 -0.37 -0.04 1.21 1.01 2dgdA1 ILE 136 HG23 0.04 -0.02 -0.04 -0.04 0.93 0.87 2dgdA1 ILE 136 HD13 0.14 -0.08 -0.00 -0.04 0.88 0.89 2dgdA1 VAL 137 H 0.11 0.35 0.18 -0.55 8.24 8.33 2dgdA1 VAL 137 HA 0.09 0.03 0.34 -0.75 4.13 3.83 2dgdA1 VAL 137 HB 0.14 0.00 0.04 -0.04 2.12 2.25 2dgdA1 VAL 137 HG13 0.10 0.04 -0.09 -0.04 0.97 0.98 2dgdA1 VAL 137 HG23 0.25 0.03 -0.36 -0.04 0.95 0.84 2dgdA1 GLY 138 H -0.04 0.20 -0.32 -0.55 8.43 7.73 2dgdA1 GLY 138 HA2 -0.21 0.03 0.34 -0.51 4.01 3.66 2dgdA1 GLY 138 HA3 -0.02 0.09 0.47 -0.51 4.01 4.04 2dgdA1 TYR 139 H -0.83 0.29 0.23 -0.55 8.29 7.44 2dgdA1 TYR 139 HA -1.97 0.20 0.58 -0.75 4.56 2.61 2dgdA1 TYR 139 HB2 -0.43 -0.00 0.16 -0.04 3.06 2.75 2dgdA1 TYR 139 HB3 -0.53 0.05 0.05 -0.04 2.98 2.51 2dgdA1 TYR 139 HD2 -0.19 -0.00 -0.35 -0.04 7.15 6.56 2dgdA1 TYR 139 HE2 -0.06 0.01 -0.08 -0.04 6.85 6.68 2dgdA1 ASP 140 H -0.33 0.56 0.40 -0.55 8.40 8.48 2dgdA1 ASP 140 HA 0.00 0.01 0.48 -0.75 4.63 4.37 2dgdA1 ASP 140 HB2 -0.08 0.12 -0.19 -0.04 2.71 2.52 2dgdA1 ASP 140 HB3 0.34 0.07 -0.04 -0.04 2.70 3.02 2dgdA1 GLY 141 H 0.09 0.26 0.21 -0.55 8.43 8.44 2dgdA1 GLY 141 HA2 0.02 0.31 0.93 -0.51 4.01 4.76 2dgdA1 GLY 141 HA3 0.05 -0.03 0.20 -0.51 4.01 3.72 2dgdA1 LEU 142 H -0.01 0.16 0.18 -0.55 8.37 8.16 2dgdA1 LEU 142 HA 0.05 0.14 0.58 -0.75 4.35 4.37 2dgdA1 LEU 142 HB2 -0.01 -0.01 0.16 -0.04 1.64 1.74 2dgdA1 LEU 142 HB3 0.02 0.00 0.09 -0.04 1.64 1.71 2dgdA1 LEU 142 HG -0.00 0.12 0.07 -0.04 1.64 1.79 2dgdA1 LEU 142 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 2dgdA1 LEU 142 HD23 0.04 0.02 -0.07 -0.04 0.89 0.84 2dgdA1 GLY 143 H 0.05 0.38 -0.41 -0.55 8.43 7.90 2dgdA1 GLY 143 HA2 0.07 -0.16 -0.12 -0.51 4.01 3.29 2dgdA1 GLY 143 HA3 0.05 0.03 0.30 -0.51 4.01 3.88 2dgdA1 LYS 144 H 0.05 0.65 0.11 -0.55 8.42 8.68 2dgdA1 LYS 144 HA 0.04 0.18 0.84 -0.75 4.32 4.62 2dgdA1 LYS 144 HB2 0.02 0.09 -0.05 -0.04 1.87 1.89 2dgdA1 LYS 144 HB3 0.03 -0.15 -0.05 -0.04 1.79 1.58 2dgdA1 LYS 144 HG2 0.02 0.03 -0.12 -0.04 1.46 1.35 2dgdA1 LYS 144 HG3 0.02 0.09 -0.32 -0.04 1.46 1.21 2dgdA1 LYS 144 HD2 0.00 -0.03 -0.14 -0.04 1.69 1.48 2dgdA1 LYS 144 HD3 0.01 -0.12 -0.41 -0.04 1.68 1.12 2dgdA1 LYS 144 HE2 0.02 -0.02 -0.08 -0.04 2.99 2.86 2dgdA1 LYS 144 HE3 0.01 0.02 -0.07 -0.04 2.99 2.91 2dgdA1 ILE 145 H 0.04 0.03 0.14 -0.55 8.25 7.91 2dgdA1 ILE 145 HA 0.07 0.20 0.99 -0.75 4.18 4.68 2dgdA1 ILE 145 HB 0.03 -0.03 0.11 -0.04 1.89 1.95 2dgdA1 ILE 145 HG12 0.04 -0.00 -0.15 -0.04 1.49 1.34 2dgdA1 ILE 145 HG13 0.04 -0.03 -0.43 -0.04 1.21 0.76 2dgdA1 ILE 145 HG23 0.02 0.00 -0.09 -0.04 0.93 0.83 2dgdA1 ILE 145 HD13 0.02 0.02 -0.04 -0.04 0.88 0.84 2dgdA1 ARG 146 H 0.03 0.06 0.18 -0.55 8.46 8.17 2dgdA1 ARG 146 HA 0.03 0.16 0.63 -0.75 4.34 4.40 2dgdA1 ARG 146 HB2 0.02 -0.00 0.19 -0.04 1.90 2.06 2dgdA1 ARG 146 HB3 0.02 -0.05 0.08 -0.04 1.80 1.81 2dgdA1 ARG 146 HG2 0.01 0.07 0.06 -0.04 1.67 1.77 2dgdA1 ARG 146 HG3 0.02 -0.03 0.05 -0.04 1.67 1.67 2dgdA1 ARG 146 HD2 0.01 0.07 0.03 -0.04 3.22 3.29 2dgdA1 ARG 146 HD3 0.01 0.00 0.06 -0.04 3.22 3.26 2dgdA1 GLY 147 H 0.03 0.22 0.21 -0.55 8.43 8.34 2dgdA1 GLY 147 HA2 0.04 0.05 0.34 -0.51 4.01 3.94 2dgdA1 GLY 147 HA3 0.03 0.09 0.31 -0.51 4.01 3.93 2dgdA1 ILE 148 H 0.02 0.05 -0.09 -0.55 8.25 7.68 2dgdA1 ILE 148 HA 0.01 0.20 0.48 -0.75 4.18 4.12 2dgdA1 ILE 148 HB 0.01 -0.03 0.13 -0.04 1.89 1.96 2dgdA1 ILE 148 HG12 0.00 0.02 0.00 -0.04 1.49 1.48 2dgdA1 ILE 148 HG13 0.00 0.02 0.03 -0.04 1.21 1.22 2dgdA1 ILE 148 HG23 0.01 -0.02 -0.14 -0.04 0.93 0.73 2dgdA1 ILE 148 HD13 0.01 0.02 0.02 -0.04 0.88 0.89 2dgdA1 ASP 149 H 0.01 0.02 -0.33 -0.55 8.40 7.56 2dgdA1 ASP 149 HA 0.01 0.11 0.38 -0.75 4.63 4.37 2dgdA1 ASP 149 HB2 0.01 -0.05 0.10 -0.04 2.71 2.73 2dgdA1 ASP 149 HB3 0.02 0.09 0.13 -0.04 2.70 2.91 2dgdA1 ILE 150 H 0.02 0.38 -0.17 -0.55 8.25 7.93 2dgdA1 ILE 150 HA 0.00 0.04 0.32 -0.75 4.18 3.79 2dgdA1 ILE 150 HB 0.02 0.10 0.09 -0.04 1.89 2.06 2dgdA1 ILE 150 HG12 0.01 0.01 -0.16 -0.04 1.49 1.31 2dgdA1 ILE 150 HG13 0.03 0.18 -0.21 -0.04 1.21 1.17 2dgdA1 ILE 150 HG23 -0.02 -0.02 -0.24 -0.04 0.93 0.61 2dgdA1 ILE 150 HD13 0.08 -0.03 -0.27 -0.04 0.88 0.62 2dgdA1 SER 151 H 0.01 0.58 -0.13 -0.55 8.46 8.38 2dgdA1 SER 151 HA 0.01 0.24 0.41 -0.75 4.49 4.40 2dgdA1 SER 151 HB2 0.01 0.15 0.17 -0.04 3.95 4.24 2dgdA1 SER 151 HB3 0.01 -0.01 -0.02 -0.04 3.93 3.87 2dgdA1 ASN 152 H 0.00 0.32 -0.41 -0.55 8.53 7.90 2dgdA1 ASN 152 HA -0.02 0.06 0.44 -0.75 4.76 4.48 2dgdA1 ASN 152 HB2 0.00 0.10 0.11 -0.04 2.88 3.06 2dgdA1 ASN 152 HB3 -0.00 -0.08 0.13 -0.04 2.79 2.79 2dgdA1 ASN 152 HD21 0.00 -0.10 -0.09 -0.04 7.03 6.79 2dgdA1 ASN 152 HD22 0.00 -0.10 -0.05 -0.04 7.74 7.56 2dgdA1 THR 153 H -0.00 0.40 -0.56 -0.55 8.28 7.57 2dgdA1 THR 153 HA 0.01 0.02 0.39 -0.75 4.39 4.05 2dgdA1 THR 153 HB -0.00 -0.05 0.11 -0.04 4.32 4.34 2dgdA1 THR 153 HG23 0.01 -0.01 -0.11 -0.04 1.22 1.07 2dgdA1 PRO 154 HA -0.01 0.12 0.51 -0.51 4.44 4.56 2dgdA1 PRO 154 HB2 0.05 -0.19 0.05 -0.04 2.28 2.15 2dgdA1 PRO 154 HB3 0.03 0.04 0.14 -0.04 2.02 2.20 2dgdA1 PRO 154 HG2 0.02 0.02 0.11 -0.04 2.03 2.14 2dgdA1 PRO 154 HG3 0.01 0.17 0.15 -0.04 2.03 2.32 2dgdA1 PRO 154 HD2 0.02 -0.01 0.22 -0.04 3.68 3.87 2dgdA1 PRO 154 HD3 0.01 0.29 0.30 -0.04 3.65 4.21 2dgdA1 ILE 155 H -0.03 0.21 0.21 -0.55 8.25 8.08 2dgdA1 ILE 155 HA -0.06 0.13 0.44 -0.75 4.18 3.94 2dgdA1 ILE 155 HB -0.29 -0.03 0.19 -0.04 1.89 1.72 2dgdA1 ILE 155 HG12 -0.01 -0.03 0.13 -0.04 1.49 1.53 2dgdA1 ILE 155 HG13 -0.04 0.05 0.19 -0.04 1.21 1.37 2dgdA1 ILE 155 HG23 -0.46 -0.02 -0.13 -0.04 0.93 0.28 2dgdA1 ILE 155 HD13 0.02 0.02 0.05 -0.04 0.88 0.93 2dgdA1 PHE 156 H -0.04 0.16 -0.06 -0.55 8.34 7.85 2dgdA1 PHE 156 HA 0.05 0.07 0.53 -0.75 4.62 4.52 2dgdA1 PHE 156 HB2 -0.06 0.03 0.05 -0.04 3.15 3.13 2dgdA1 PHE 156 HB3 -0.07 0.05 0.07 -0.04 3.06 3.07 2dgdA1 PHE 156 HD2 -0.35 -0.01 0.02 -0.04 7.28 6.90 2dgdA1 PHE 156 HE2 -0.72 0.05 -0.02 -0.04 7.38 6.64 2dgdA1 PHE 156 HZ -0.98 0.06 -0.03 -0.04 7.32 6.33 2dgdA1 THR 157 H 0.08 0.28 -0.48 -0.55 8.28 7.61 2dgdA1 THR 157 HA 0.09 0.09 0.49 -0.75 4.39 4.31 2dgdA1 THR 157 HB 0.04 0.19 0.09 -0.04 4.32 4.60 2dgdA1 THR 157 HG23 0.04 0.01 -0.10 -0.04 1.22 1.12 2dgdA1 ILE 158 H 0.05 0.47 -0.15 -0.55 8.25 8.07 2dgdA1 ILE 158 HA 0.04 0.05 0.37 -0.75 4.18 3.88 2dgdA1 ILE 158 HB 0.03 0.18 0.14 -0.04 1.89 2.20 2dgdA1 ILE 158 HG12 0.01 -0.06 -0.08 -0.04 1.49 1.32 2dgdA1 ILE 158 HG13 0.02 0.11 -0.09 -0.04 1.21 1.20 2dgdA1 ILE 158 HG23 0.02 -0.02 -0.20 -0.04 0.93 0.69 2dgdA1 ILE 158 HD13 0.01 -0.02 -0.12 -0.04 0.88 0.71 2dgdA1 TYR 159 H 0.16 0.28 -0.14 -0.55 8.29 8.04 2dgdA1 TYR 159 HA 0.01 0.07 0.38 -0.75 4.56 4.27 2dgdA1 TYR 159 HB2 -0.05 -0.00 0.07 -0.04 3.06 3.03 2dgdA1 TYR 159 HB3 0.17 0.02 0.17 -0.04 2.98 3.30 2dgdA1 TYR 159 HD2 0.09 0.02 -0.16 -0.04 7.15 7.07 2dgdA1 TYR 159 HE2 0.06 0.04 -0.24 -0.04 6.85 6.67 2dgdA1 ARG 160 H 0.22 0.62 -0.19 -0.55 8.46 8.55 2dgdA1 ARG 160 HA 0.03 -0.00 0.39 -0.75 4.34 4.00 2dgdA1 ARG 160 HB2 0.08 0.07 0.03 -0.04 1.90 2.04 2dgdA1 ARG 160 HB3 0.05 -0.03 0.04 -0.04 1.80 1.81 2dgdA1 ARG 160 HG2 0.34 -0.12 0.02 -0.04 1.67 1.86 2dgdA1 ARG 160 HG3 0.16 0.16 0.08 -0.04 1.67 2.03 2dgdA1 ARG 160 HD2 0.03 -0.03 -0.03 -0.04 3.22 3.15 2dgdA1 ARG 160 HD3 0.04 -0.00 -0.02 -0.04 3.22 3.20 2dgdA1 LEU 161 H 0.05 0.34 -0.52 -0.55 8.37 7.69 2dgdA1 LEU 161 HA 0.10 0.01 0.29 -0.75 4.35 3.98 2dgdA1 LEU 161 HB2 0.07 0.12 0.09 -0.04 1.64 1.88 2dgdA1 LEU 161 HB3 0.07 0.21 0.05 -0.04 1.64 1.92 2dgdA1 LEU 161 HG 0.07 -0.04 -0.10 -0.04 1.64 1.53 2dgdA1 LEU 161 HD13 0.17 -0.02 -0.18 -0.04 0.93 0.85 2dgdA1 LEU 161 HD23 0.20 -0.01 -0.20 -0.04 0.89 0.83 2dgdA1 VAL 162 H -0.09 0.30 -0.51 -0.55 8.24 7.38 2dgdA1 VAL 162 HA -0.46 0.11 0.53 -0.75 4.13 3.56 2dgdA1 VAL 162 HB -0.31 0.09 0.07 -0.04 2.12 1.92 2dgdA1 VAL 162 HG13 -0.60 -0.00 -0.24 -0.04 0.97 0.08 2dgdA1 VAL 162 HG23 0.01 0.01 -0.14 -0.04 0.95 0.79 2dgdA1 LYS 163 H -0.35 0.55 0.10 -0.55 8.42 8.17 2dgdA1 LYS 163 HA -0.30 0.05 0.25 -0.75 4.32 3.57 2dgdA1 LYS 163 HB2 -0.55 0.12 0.06 -0.04 1.87 1.45 2dgdA1 LYS 163 HB3 -0.11 -0.02 -0.04 -0.04 1.79 1.58 2dgdA1 LYS 163 HG2 0.07 -0.02 -0.06 -0.04 1.46 1.40 2dgdA1 LYS 163 HG3 -0.09 -0.03 -0.01 -0.04 1.46 1.30 2dgdA1 LYS 163 HD2 -0.24 -0.00 -0.02 -0.04 1.69 1.39 2dgdA1 LYS 163 HD3 -0.37 -0.00 -0.05 -0.04 1.68 1.21 2dgdA1 LYS 163 HE2 -0.05 -0.02 -0.03 -0.04 2.99 2.84 2dgdA1 LYS 163 HE3 -0.04 0.08 -0.10 -0.04 2.99 2.90 2dgdA1 ARG 164 H -0.15 0.54 -0.46 -0.55 8.46 7.84 2dgdA1 ARG 164 HA -0.15 -0.01 0.38 -0.75 4.34 3.80 2dgdA1 ARG 164 HB2 -0.11 0.00 0.06 -0.04 1.90 1.81 2dgdA1 ARG 164 HB3 -0.21 0.14 -0.06 -0.04 1.80 1.63 2dgdA1 ARG 164 HG2 -0.51 -0.02 -0.09 -0.04 1.67 1.01 2dgdA1 ARG 164 HG3 -0.17 -0.06 0.07 -0.04 1.67 1.47 2dgdA1 ARG 164 HD2 -0.13 0.04 -0.05 -0.04 3.22 3.05 2dgdA1 ARG 164 HD3 -0.10 -0.06 -0.01 -0.04 3.22 3.01 2dgdA1 HIS 165 H -0.20 0.67 -0.51 -0.55 8.41 7.82 2dgdA1 HIS 165 HA -0.03 0.14 0.83 -0.75 4.63 4.81 2dgdA1 HIS 165 HB2 -0.31 0.15 0.05 -0.04 3.26 3.12 2dgdA1 HIS 165 HB3 0.13 -0.13 0.16 -0.04 3.20 3.32 2dgdA1 HIS 165 HD2 0.30 0.27 -0.03 -0.04 6.97 7.46 2dgdA1 HIS 165 HE1 0.06 -0.05 0.00 -0.04 7.75 7.72 2dgdA1 LEU 166 H -0.14 0.48 -0.27 -0.55 8.37 7.90 2dgdA1 LEU 166 HA -0.20 0.04 0.27 -0.75 4.35 3.70 2dgdA1 LEU 166 HB2 -0.10 0.17 0.14 -0.04 1.64 1.81 2dgdA1 LEU 166 HB3 -0.07 -0.04 -0.01 -0.04 1.64 1.48 2dgdA1 LEU 166 HG -0.10 0.01 0.03 -0.04 1.64 1.54 2dgdA1 LEU 166 HD13 -0.05 -0.00 -0.04 -0.04 0.93 0.80 2dgdA1 LEU 166 HD23 -0.10 0.00 -0.05 -0.04 0.89 0.70 2dgdA1 ASN 167 H -0.03 0.09 -0.22 -0.55 8.53 7.82 2dgdA1 ASN 167 HA -0.02 0.07 0.31 -0.75 4.76 4.37 2dgdA1 ASN 167 HB2 -0.00 -0.01 0.07 -0.04 2.88 2.90 2dgdA1 ASN 167 HB3 0.02 -0.04 0.03 -0.04 2.79 2.77 2dgdA1 ASN 167 HD21 0.03 -0.00 -0.09 -0.04 7.03 6.93 2dgdA1 ASN 167 HD22 0.05 -0.03 -0.09 -0.04 7.74 7.63 2dgdA1 GLU 168 H 0.04 0.21 -0.19 -0.55 8.60 8.12 2dgdA1 GLU 168 HA 0.08 0.12 0.59 -0.75 4.29 4.33 2dgdA1 GLU 168 HB2 0.32 -0.01 0.04 -0.04 2.09 2.40 2dgdA1 GLU 168 HB3 0.26 0.19 0.01 -0.04 1.99 2.41 2dgdA1 GLU 168 HG2 0.11 0.01 0.03 -0.04 2.34 2.45 2dgdA1 GLU 168 HG3 0.15 -0.08 0.06 -0.04 2.34 2.43 2dgdA1 VAL 169 H -0.22 0.51 -0.03 -0.55 8.24 7.95 2dgdA1 VAL 169 HA -0.23 -0.05 0.23 -0.75 4.13 3.32 2dgdA1 VAL 169 HB -0.36 0.07 -0.04 -0.04 2.12 1.75 2dgdA1 VAL 169 HG13 -0.27 -0.00 -0.27 -0.04 0.97 0.39 2dgdA1 VAL 169 HG23 -1.45 -0.00 -0.16 -0.04 0.95 -0.70 2dgdA1 LEU 170 H -0.08 0.52 -0.39 -0.55 8.37 7.87 2dgdA1 LEU 170 HA -0.04 0.11 0.35 -0.75 4.35 4.03 2dgdA1 LEU 170 HB2 -0.02 0.08 -0.02 -0.04 1.64 1.63 2dgdA1 LEU 170 HB3 -0.02 -0.03 0.07 -0.04 1.64 1.62 2dgdA1 LEU 170 HG -0.07 0.11 -0.01 -0.04 1.64 1.63 2dgdA1 LEU 170 HD13 -0.03 -0.04 -0.06 -0.04 0.93 0.76 2dgdA1 LEU 170 HD23 -0.05 0.00 -0.02 -0.04 0.89 0.78 2dgdA1 LYS 171 H 0.04 0.70 -0.53 -0.55 8.42 8.07 2dgdA1 LYS 171 HA 0.03 0.08 0.71 -0.75 4.32 4.39 2dgdA1 LYS 171 HB2 0.09 0.15 0.12 -0.04 1.87 2.19 2dgdA1 LYS 171 HB3 0.06 -0.13 0.12 -0.04 1.79 1.80 2dgdA1 LYS 171 HG2 0.03 -0.07 0.04 -0.04 1.46 1.42 2dgdA1 LYS 171 HG3 0.04 0.17 0.07 -0.04 1.46 1.70 2dgdA1 LYS 171 HD2 0.07 -0.01 0.11 -0.04 1.69 1.82 2dgdA1 LYS 171 HD3 0.05 -0.08 0.05 -0.04 1.68 1.67 2dgdA1 LYS 171 HE2 0.03 -0.05 0.01 -0.04 2.99 2.94 2dgdA1 LYS 171 HE3 0.03 0.12 -0.02 -0.04 2.99 3.08 2dgdA1 ALA 172 H 0.06 0.45 -0.24 -0.55 8.40 8.14 2dgdA1 ALA 172 HA 0.09 -0.01 0.57 -0.75 4.34 4.23 2dgdA1 ALA 172 HB3 0.15 0.02 -0.07 -0.04 1.41 1.46 2dgdA1 ASP 173 H 0.07 0.63 0.33 -0.55 8.40 8.88 2dgdA1 ASP 173 HA 0.03 0.18 0.76 -0.75 4.63 4.85 2dgdA1 ASP 173 HB2 0.05 0.01 0.24 -0.04 2.71 2.98 2dgdA1 ASP 173 HB3 0.03 0.12 0.20 -0.04 2.70 3.02 2dgdA1 ALA 174 H 0.05 0.15 0.19 -0.55 8.40 8.25 2dgdA1 ALA 174 HA 0.03 0.27 0.48 -0.75 4.34 4.36 2dgdA1 ALA 174 HB3 -0.04 0.02 -0.05 -0.04 1.41 1.31 2dgdA1 VAL 175 H 0.03 0.61 0.39 -0.55 8.24 8.71 2dgdA1 VAL 175 HA 0.17 0.20 1.04 -0.75 4.13 4.79 2dgdA1 VAL 175 HB 0.03 -0.03 0.09 -0.04 2.12 2.18 2dgdA1 VAL 175 HG13 0.17 -0.03 -0.23 -0.04 0.97 0.84 2dgdA1 VAL 175 HG23 -0.00 0.01 -0.16 -0.04 0.95 0.76 2dgdA1 TYR 176 H 0.13 0.63 0.38 -0.55 8.29 8.89 2dgdA1 TYR 176 HA -0.15 0.37 1.03 -0.75 4.56 5.06 2dgdA1 TYR 176 HB2 -0.44 0.07 -0.11 -0.04 3.06 2.54 2dgdA1 TYR 176 HB3 -0.40 -0.02 0.06 -0.04 2.98 2.58 2dgdA1 TYR 176 HD2 -0.46 0.12 -0.10 -0.04 7.15 6.66 2dgdA1 TYR 176 HE2 -0.04 -0.06 -0.18 -0.04 6.85 6.52 2dgdA1 ILE 177 H -0.27 0.64 0.21 -0.55 8.25 8.27 2dgdA1 ILE 177 HA -0.29 0.32 1.07 -0.75 4.18 4.52 2dgdA1 ILE 177 HB -0.11 -0.11 0.10 -0.04 1.89 1.72 2dgdA1 ILE 177 HG12 0.00 0.03 -0.17 -0.04 1.49 1.32 2dgdA1 ILE 177 HG13 -0.03 -0.01 -0.41 -0.04 1.21 0.72 2dgdA1 ILE 177 HG23 -0.09 0.01 -0.16 -0.04 0.93 0.65 2dgdA1 ILE 177 HD13 -0.00 -0.01 -0.20 -0.04 0.88 0.64 2dgdA1 ALA 178 H -0.48 0.58 0.30 -0.55 8.40 8.25 2dgdA1 ALA 178 HA -0.35 0.05 0.55 -0.75 4.34 3.83 2dgdA1 ALA 178 HB3 0.00 -0.02 0.09 -0.04 1.41 1.45 2dgdA1 CYS 179 H 0.12 0.09 0.11 -0.55 8.50 8.27 2dgdA1 CYS 179 HA 0.13 -0.04 0.43 -0.75 4.58 4.35 2dgdA1 CYS 179 HB2 -0.14 -0.01 -0.22 -0.04 2.97 2.55 2dgdA1 CYS 179 HB3 -0.09 0.13 0.29 -0.04 2.97 3.26 2dgdA1 THR 180 H 0.09 0.15 0.11 -0.55 8.28 8.07 2dgdA1 THR 180 HA 0.07 0.13 0.51 -0.75 4.39 4.34 2dgdA1 THR 180 HB 0.06 0.10 0.07 -0.04 4.32 4.51 2dgdA1 THR 180 HG23 0.10 -0.02 -0.11 -0.04 1.22 1.15 2dgdA1 ALA 181 H 0.04 -0.04 -0.28 -0.55 8.40 7.58 2dgdA1 ALA 181 HA 0.04 0.03 0.53 -0.75 4.34 4.18 2dgdA1 ALA 181 HB3 0.03 0.01 0.04 -0.04 1.41 1.45 2dgdA1 LEU 182 H 0.01 0.14 -0.36 -0.55 8.37 7.62 2dgdA1 LEU 182 HA 0.01 0.21 0.52 -0.75 4.35 4.33 2dgdA1 LEU 182 HB2 -0.01 0.12 0.03 -0.04 1.64 1.74 2dgdA1 LEU 182 HB3 0.00 0.01 -0.18 -0.04 1.64 1.43 2dgdA1 LEU 182 HG -0.06 -0.16 -0.06 -0.04 1.64 1.33 2dgdA1 LEU 182 HD13 -0.08 0.04 -0.09 -0.04 0.93 0.75 2dgdA1 LEU 182 HD23 -0.02 0.05 -0.04 -0.04 0.89 0.85 2dgdA1 SER 183 H 0.03 0.34 0.16 -0.55 8.46 8.45 2dgdA1 SER 183 HA 0.14 0.12 0.75 -0.75 4.49 4.75 2dgdA1 SER 183 HB2 0.07 0.10 0.19 -0.04 3.95 4.27 2dgdA1 SER 183 HB3 0.03 0.08 0.28 -0.04 3.93 4.27 2dgdA1 THR 184 H 0.12 0.26 0.09 -0.55 8.28 8.20 2dgdA1 THR 184 HA 0.07 0.17 0.82 -0.75 4.39 4.69 2dgdA1 THR 184 HB 0.05 -0.03 0.05 -0.04 4.32 4.35 2dgdA1 THR 184 HG23 0.02 0.03 -0.22 -0.04 1.22 1.00 2dgdA1 TYR 185 H 0.27 0.11 -0.10 -0.55 8.29 8.03 2dgdA1 TYR 185 HA 0.02 0.13 0.30 -0.75 4.56 4.26 2dgdA1 TYR 185 HB2 0.04 0.02 0.12 -0.04 3.06 3.20 2dgdA1 TYR 185 HB3 0.13 -0.08 0.05 -0.04 2.98 3.04 2dgdA1 TYR 185 HD2 0.01 -0.06 -0.04 -0.04 7.15 7.02 2dgdA1 TYR 185 HE2 -0.04 0.05 -0.02 -0.04 6.85 6.80 2dgdA1 GLU 186 H 0.14 0.04 -0.22 -0.55 8.60 8.02 2dgdA1 GLU 186 HA -0.25 0.23 0.69 -0.75 4.29 4.21 2dgdA1 GLU 186 HB2 0.05 -0.09 0.11 -0.04 2.09 2.12 2dgdA1 GLU 186 HB3 0.05 0.02 -0.01 -0.04 1.99 2.00 2dgdA1 GLU 186 HG2 0.12 0.03 0.01 -0.04 2.34 2.45 2dgdA1 GLU 186 HG3 0.09 0.10 -0.05 -0.04 2.34 2.44 2dgdA1 ALA 187 H 0.03 0.09 -0.02 -0.55 8.40 7.96 2dgdA1 ALA 187 HA 0.13 -0.00 0.32 -0.75 4.34 4.03 2dgdA1 ALA 187 HB3 0.04 0.02 0.07 -0.04 1.41 1.49 2dgdA1 VAL 188 H 0.02 0.50 -0.27 -0.55 8.24 7.94 2dgdA1 VAL 188 HA 0.05 -0.01 0.33 -0.75 4.13 3.74 2dgdA1 VAL 188 HB -0.01 0.25 -0.03 -0.04 2.12 2.29 2dgdA1 VAL 188 HG13 -0.00 0.04 -0.29 -0.04 0.97 0.68 2dgdA1 VAL 188 HG23 0.04 -0.06 -0.11 -0.04 0.95 0.77 2dgdA1 GLN 189 H -0.11 0.41 -0.33 -0.55 8.47 7.89 2dgdA1 GLN 189 HA -0.05 -0.01 0.50 -0.75 4.36 4.05 2dgdA1 GLN 189 HB2 -0.36 0.08 0.20 -0.04 2.15 2.03 2dgdA1 GLN 189 HB3 -0.24 -0.03 0.04 -0.04 2.02 1.75 2dgdA1 GLN 189 HG2 -0.25 -0.12 0.09 -0.04 2.40 2.09 2dgdA1 GLN 189 HG3 -0.34 0.22 0.17 -0.04 2.39 2.41 2dgdA1 GLN 189 HE21 -0.74 -0.06 -0.03 -0.04 6.97 6.10 2dgdA1 GLN 189 HE22 -0.98 0.50 0.07 -0.04 7.69 7.23 2dgdA1 TYR 190 H 0.01 0.40 -0.04 -0.55 8.29 8.11 2dgdA1 TYR 190 HA 0.07 0.05 0.44 -0.75 4.56 4.36 2dgdA1 TYR 190 HB2 0.15 0.08 0.14 -0.04 3.06 3.39 2dgdA1 TYR 190 HB3 0.16 -0.02 -0.04 -0.04 2.98 3.05 2dgdA1 TYR 190 HD2 -0.09 -0.01 -0.12 -0.04 7.15 6.89 2dgdA1 TYR 190 HE2 -0.08 -0.03 -0.06 -0.04 6.85 6.64 2dgdA1 LEU 191 H 0.27 0.58 -0.07 -0.55 8.37 8.61 2dgdA1 LEU 191 HA 0.08 -0.01 0.36 -0.75 4.35 4.04 2dgdA1 LEU 191 HB2 0.06 0.07 0.08 -0.04 1.64 1.81 2dgdA1 LEU 191 HB3 -0.03 0.02 -0.07 -0.04 1.64 1.51 2dgdA1 LEU 191 HG 0.09 0.03 0.01 -0.04 1.64 1.72 2dgdA1 LEU 191 HD13 -0.06 -0.01 -0.16 -0.04 0.93 0.66 2dgdA1 LEU 191 HD23 -0.58 0.02 0.00 -0.04 0.89 0.29 2dgdA1 HIS 192 H 0.16 0.54 -0.19 -0.55 8.41 8.37 2dgdA1 HIS 192 HA 0.00 0.03 0.30 -0.75 4.63 4.21 2dgdA1 HIS 192 HB2 -0.00 0.06 0.25 -0.04 3.26 3.53 2dgdA1 HIS 192 HB3 -0.03 0.03 0.19 -0.04 3.20 3.35 2dgdA1 HIS 192 HD2 0.02 0.02 0.06 -0.04 6.97 7.02 2dgdA1 HIS 192 HE1 -0.03 0.01 -0.12 -0.04 7.75 7.56 2dgdA1 GLU 193 H 0.04 0.48 -0.20 -0.55 8.60 8.38 2dgdA1 GLU 193 HA -0.20 0.04 0.46 -0.75 4.29 3.84 2dgdA1 GLU 193 HB2 0.05 0.08 0.21 -0.04 2.09 2.38 2dgdA1 GLU 193 HB3 0.00 -0.05 -0.03 -0.04 1.99 1.87 2dgdA1 GLU 193 HG2 -0.06 -0.02 0.04 -0.04 2.34 2.26 2dgdA1 GLU 193 HG3 -0.03 0.05 0.06 -0.04 2.34 2.38 2dgdA1 ASP 194 H 0.09 0.55 -0.05 -0.55 8.40 8.45 2dgdA1 ASP 194 HA 0.03 0.03 0.45 -0.75 4.63 4.39 2dgdA1 ASP 194 HB2 0.14 0.03 0.11 -0.04 2.71 2.95 2dgdA1 ASP 194 HB3 0.09 -0.06 -0.01 -0.04 2.70 2.68 2dgdA1 LEU 195 H -0.01 0.76 -0.02 -0.55 8.37 8.55 2dgdA1 LEU 195 HA -0.04 0.07 0.54 -0.75 4.35 4.16 2dgdA1 LEU 195 HB2 -0.03 0.06 -0.11 -0.04 1.64 1.52 2dgdA1 LEU 195 HB3 -0.06 0.03 -0.06 -0.04 1.64 1.51 2dgdA1 LEU 195 HG -0.09 -0.00 -0.01 -0.04 1.64 1.49 2dgdA1 LEU 195 HD13 -0.16 -0.03 -0.18 -0.04 0.93 0.53 2dgdA1 LEU 195 HD23 -0.14 -0.01 -0.15 -0.04 0.89 0.55 2dgdA1 ASP 196 H -0.08 0.25 -0.53 -0.55 8.40 7.49 2dgdA1 ASP 196 HA -0.15 0.10 0.21 -0.75 4.63 4.04 2dgdA1 ASP 196 HB2 -0.05 0.02 -0.16 -0.04 2.71 2.47 2dgdA1 ASP 196 HB3 -0.03 0.16 -0.09 -0.04 2.70 2.70 2dgdA1 PRO 198 HA 0.08 0.10 0.40 -0.51 4.44 4.52 2dgdA1 PRO 198 HB2 -0.04 -0.08 -0.07 -0.04 2.28 2.04 2dgdA1 PRO 198 HB3 0.03 -0.08 0.09 -0.04 2.02 2.02 2dgdA1 PRO 198 HG2 -0.00 -0.08 0.22 -0.04 2.03 2.12 2dgdA1 PRO 198 HG3 -0.01 0.03 0.10 -0.04 2.03 2.11 2dgdA1 PRO 198 HD2 0.05 0.26 0.39 -0.04 3.68 4.34 2dgdA1 PRO 198 HD3 0.08 -0.05 0.18 -0.04 3.65 3.81 2dgdA1 VAL 199 H 0.03 0.85 0.25 -0.55 8.24 8.82 2dgdA1 VAL 199 HA 0.04 0.09 0.92 -0.75 4.13 4.42 2dgdA1 VAL 199 HB 0.07 0.05 0.25 -0.04 2.12 2.45 2dgdA1 VAL 199 HG13 0.03 -0.05 -0.17 -0.04 0.97 0.73 2dgdA1 VAL 199 HG23 0.07 -0.02 -0.28 -0.04 0.95 0.68 2dgdA1 VAL 200 H 0.00 0.81 0.20 -0.55 8.24 8.70 2dgdA1 VAL 200 HA 0.07 0.18 0.87 -0.75 4.13 4.50 2dgdA1 VAL 200 HB -0.08 -0.00 0.10 -0.04 2.12 2.10 2dgdA1 VAL 200 HG13 -0.16 -0.02 -0.24 -0.04 0.97 0.51 2dgdA1 VAL 200 HG23 -0.34 0.03 -0.24 -0.04 0.95 0.36 2dgdA1 SER 201 H 0.11 0.24 0.16 -0.55 8.46 8.42 2dgdA1 SER 201 HA -0.03 0.22 0.85 -0.75 4.49 4.79 2dgdA1 SER 201 HB2 0.03 0.02 0.08 -0.04 3.95 4.05 2dgdA1 SER 201 HB3 0.05 0.09 -0.00 -0.04 3.93 4.03 2dgdA1 GLU 202 H 0.03 0.44 0.15 -0.55 8.60 8.67 2dgdA1 GLU 202 HA 0.24 0.12 0.26 -0.75 4.29 4.16 2dgdA1 GLU 202 HB2 0.16 0.04 0.04 -0.04 2.09 2.28 2dgdA1 GLU 202 HB3 0.12 0.01 -0.19 -0.04 1.99 1.88 2dgdA1 GLU 202 HG2 0.18 0.03 -0.18 -0.04 2.34 2.32 2dgdA1 GLU 202 HG3 0.27 0.09 -0.17 -0.04 2.34 2.49 2dgdA1 ASN 203 H 0.10 0.10 -0.19 -0.55 8.53 7.99 2dgdA1 ASN 203 HA 0.11 0.08 0.37 -0.75 4.76 4.57 2dgdA1 ASN 203 HB2 0.11 -0.08 0.03 -0.04 2.88 2.89 2dgdA1 ASN 203 HB3 0.10 0.09 -0.10 -0.04 2.79 2.84 2dgdA1 ASN 203 HD21 0.08 0.31 0.04 -0.04 7.03 7.41 2dgdA1 ASN 203 HD22 0.10 -0.14 0.10 -0.04 7.74 7.76 2dgdA1 ALA 204 H 0.14 -0.04 -0.29 -0.55 8.40 7.67 2dgdA1 ALA 204 HA 0.19 0.14 0.32 -0.75 4.34 4.24 2dgdA1 ALA 204 HB3 0.27 -0.01 0.05 -0.04 1.41 1.68 2dgdA1 ALA 205 H 0.15 0.36 -0.28 -0.55 8.40 8.08 2dgdA1 ALA 205 HA 0.10 0.08 0.28 -0.75 4.34 4.05 2dgdA1 ALA 205 HB3 0.08 -0.02 -0.15 -0.04 1.41 1.28 2dgdA1 ALA 206 H 0.18 0.39 -0.31 -0.55 8.40 8.11 2dgdA1 ALA 206 HA 0.19 -0.08 0.18 -0.75 4.34 3.87 2dgdA1 ALA 206 HB3 0.13 0.02 0.08 -0.04 1.41 1.60 2dgdA1 TRP 208 HA 0.11 -0.05 0.27 -0.75 4.62 4.20 2dgdA1 TRP 208 HB2 0.30 0.02 0.05 -0.04 3.23 3.56 2dgdA1 TRP 208 HB3 0.09 0.12 0.09 -0.04 3.23 3.50 2dgdA1 TRP 208 HD1 0.24 0.01 -0.02 -0.04 7.22 7.40 2dgdA1 TRP 208 HE1 0.09 0.01 -0.06 -0.04 10.20 10.20 2dgdA1 TRP 208 HE3 0.02 0.07 -0.06 -0.04 7.59 7.58 2dgdA1 TRP 208 HZ2 0.01 0.03 -0.08 -0.04 7.44 7.35 2dgdA1 TRP 208 HZ3 0.02 -0.04 -0.03 -0.04 7.13 7.03 2dgdA1 TRP 208 HH2 -0.00 0.01 -0.24 -0.04 7.19 6.92 2dgdA1 GLU 209 H 0.32 0.57 -0.56 -0.55 8.60 8.38 2dgdA1 GLU 209 HA -0.60 0.02 0.40 -0.75 4.29 3.35 2dgdA1 GLU 209 HB2 0.23 0.02 0.07 -0.04 2.09 2.37 2dgdA1 GLU 209 HB3 0.08 0.03 0.08 -0.04 1.99 2.15 2dgdA1 GLU 209 HG2 -0.06 0.02 -0.10 -0.04 2.34 2.15 2dgdA1 GLU 209 HG3 -0.13 -0.00 0.02 -0.04 2.34 2.19 2dgdA1 ALA 210 H 0.03 0.66 0.24 -0.55 8.40 8.78 2dgdA1 ALA 210 HA -0.03 0.04 0.41 -0.75 4.34 4.00 2dgdA1 ALA 210 HB3 0.00 0.00 -0.03 -0.04 1.41 1.34 2dgdA1 LEU 211 H -0.03 0.21 -0.29 -0.55 8.37 7.72 2dgdA1 LEU 211 HA -0.05 0.03 0.30 -0.75 4.35 3.89 2dgdA1 LEU 211 HB2 -0.00 0.04 0.00 -0.04 1.64 1.64 2dgdA1 LEU 211 HB3 -0.03 0.12 -0.09 -0.04 1.64 1.60 2dgdA1 LEU 211 HG -0.01 0.11 -0.10 -0.04 1.64 1.59 2dgdA1 LEU 211 HD13 -0.04 -0.02 -0.14 -0.04 0.93 0.69 2dgdA1 LEU 211 HD23 0.03 0.00 -0.12 -0.04 0.89 0.76 2dgdA1 ASN 212 H -0.23 0.37 -0.42 -0.55 8.53 7.71 2dgdA1 ASN 212 HA -0.16 0.02 0.49 -0.75 4.76 4.35 2dgdA1 ASN 212 HB2 -0.49 0.13 0.20 -0.04 2.88 2.69 2dgdA1 ASN 212 HB3 -0.32 -0.07 -0.05 -0.04 2.79 2.32 2dgdA1 ASN 212 HD21 -1.75 -0.09 -0.09 -0.04 7.03 5.06 2dgdA1 ASN 212 HD22 -1.82 -0.04 -0.21 -0.04 7.74 5.63 2dgdA1 LYS 213 H -0.14 0.53 -0.00 -0.55 8.42 8.25 2dgdA1 LYS 213 HA -0.08 -0.00 0.44 -0.75 4.32 3.93 2dgdA1 LYS 213 HB2 -0.06 0.08 0.17 -0.04 1.87 2.03 2dgdA1 LYS 213 HB3 -0.04 -0.03 0.06 -0.04 1.79 1.73 2dgdA1 LYS 213 HG2 -0.07 -0.08 0.05 -0.04 1.46 1.32 2dgdA1 LYS 213 HG3 -0.13 0.10 0.12 -0.04 1.46 1.51 2dgdA1 LYS 213 HD2 -0.04 -0.10 -0.06 -0.04 1.69 1.44 2dgdA1 LYS 213 HD3 -0.03 0.01 -0.03 -0.04 1.68 1.58 2dgdA1 LYS 213 HE2 -0.02 0.03 0.04 -0.04 2.99 3.00 2dgdA1 LYS 213 HE3 -0.02 -0.08 0.01 -0.04 2.99 2.85 2dgdA1 LEU 214 H -0.06 0.46 -0.21 -0.55 8.37 8.01 2dgdA1 LEU 214 HA -0.03 0.06 0.47 -0.75 4.35 4.10 2dgdA1 LEU 214 HB2 -0.04 0.01 -0.04 -0.04 1.64 1.53 2dgdA1 LEU 214 HB3 -0.03 0.01 -0.02 -0.04 1.64 1.56 2dgdA1 LEU 214 HG -0.03 0.11 -0.05 -0.04 1.64 1.63 2dgdA1 LEU 214 HD13 -0.03 -0.03 -0.16 -0.04 0.93 0.67 2dgdA1 LEU 214 HD23 -0.01 -0.01 -0.15 -0.04 0.89 0.67 2dgdA1 LYS 215 H -0.06 0.16 -0.60 -0.55 8.42 7.37 2dgdA1 LYS 215 HA -0.05 0.01 0.31 -0.75 4.32 3.84 2dgdA1 LYS 215 HB2 -0.02 0.26 0.04 -0.04 1.87 2.11 2dgdA1 LYS 215 HB3 -0.02 -0.14 0.22 -0.04 1.79 1.81 2dgdA1 LYS 215 HG2 -0.04 0.21 -0.14 -0.04 1.46 1.45 2dgdA1 LYS 215 HG3 -0.03 -0.10 -0.04 -0.04 1.46 1.26 2dgdA1 LYS 215 HD2 -0.02 -0.12 0.01 -0.04 1.69 1.52 2dgdA1 LYS 215 HD3 -0.03 -0.04 0.02 -0.04 1.68 1.59 2dgdA1 LYS 215 HE2 -0.04 -0.13 0.01 -0.04 2.99 2.79 2dgdA1 LYS 215 HE3 -0.07 0.27 0.11 -0.04 2.99 3.27 2dgdA1 ILE 216 H -0.04 0.62 0.10 -0.55 8.25 8.38 2dgdA1 ILE 216 HA -0.01 0.11 0.86 -0.75 4.18 4.38 2dgdA1 ILE 216 HB -0.03 -0.07 0.01 -0.04 1.89 1.76 2dgdA1 ILE 216 HG12 -0.02 0.09 -0.16 -0.04 1.49 1.36 2dgdA1 ILE 216 HG13 -0.03 -0.04 -0.66 -0.04 1.21 0.44 2dgdA1 ILE 216 HG23 -0.02 0.03 -0.17 -0.04 0.93 0.74 2dgdA1 ILE 216 HD13 -0.03 -0.01 -0.20 -0.04 0.88 0.61 2dgdA1 LYS 217 H -0.00 0.10 0.06 -0.55 8.42 8.03 2dgdA1 LYS 217 HA 0.01 0.04 0.40 -0.75 4.32 4.02 2dgdA1 LYS 217 HB2 0.01 0.00 0.08 -0.04 1.87 1.92 2dgdA1 LYS 217 HB3 0.00 -0.01 0.11 -0.04 1.79 1.85 2dgdA1 LYS 217 HG2 0.01 -0.04 -0.06 -0.04 1.46 1.33 2dgdA1 LYS 217 HG3 0.01 0.01 -0.37 -0.04 1.46 1.07 2dgdA1 LYS 217 HD2 0.02 -0.01 -0.08 -0.04 1.69 1.59 2dgdA1 LYS 217 HD3 0.02 0.02 0.06 -0.04 1.68 1.74 2dgdA1 LYS 217 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 2dgdA1 LYS 217 HE3 0.01 0.00 -0.01 -0.04 2.99 2.96 2dgdA1 ALA 218 H 0.03 0.22 0.19 -0.55 8.40 8.29 2dgdA1 ALA 218 HA 0.01 0.00 0.42 -0.75 4.34 4.03 2dgdA1 ALA 218 HB3 0.02 0.07 -0.14 -0.04 1.41 1.32 2dgdA1 LYS 219 H 0.01 0.19 0.04 -0.55 8.42 8.11 2dgdA1 LYS 219 HA -0.02 0.17 0.93 -0.75 4.32 4.65 2dgdA1 LYS 219 HB2 -0.01 -0.05 0.01 -0.04 1.87 1.79 2dgdA1 LYS 219 HB3 -0.01 -0.02 0.17 -0.04 1.79 1.88 2dgdA1 LYS 219 HG2 -0.08 0.02 -0.16 -0.04 1.46 1.20 2dgdA1 LYS 219 HG3 -0.08 0.09 -0.02 -0.04 1.46 1.42 2dgdA1 LYS 219 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.59 2dgdA1 LYS 219 HD3 -0.03 -0.05 -0.01 -0.04 1.68 1.56 2dgdA1 LYS 219 HE2 -0.06 -0.03 -0.04 -0.04 2.99 2.82 2dgdA1 LYS 219 HE3 -0.05 0.07 -0.02 -0.04 2.99 2.94 2dgdA1 LEU 220 H -0.06 0.17 0.01 -0.55 8.37 7.94 2dgdA1 LEU 220 HA -0.02 0.13 0.46 -0.75 4.35 4.16 2dgdA1 LEU 220 HB2 -0.30 -0.04 0.00 -0.04 1.64 1.26 2dgdA1 LEU 220 HB3 -0.04 0.01 0.06 -0.04 1.64 1.62 2dgdA1 LEU 220 HG 0.32 0.19 0.03 -0.04 1.64 2.13 2dgdA1 LEU 220 HD13 0.09 -0.02 -0.16 -0.04 0.93 0.80 2dgdA1 LEU 220 HD23 0.19 -0.05 -0.11 -0.04 0.89 0.88 2dgdA1 PRO 221 HA -0.29 0.12 0.70 -0.51 4.44 4.46 2dgdA1 PRO 221 HB2 -0.26 -0.03 0.00 -0.04 2.28 1.96 2dgdA1 PRO 221 HB3 -0.36 0.07 0.09 -0.04 2.02 1.77 2dgdA1 PRO 221 HG2 -0.04 -0.09 0.06 -0.04 2.03 1.91 2dgdA1 PRO 221 HG3 -0.08 0.01 0.09 -0.04 2.03 2.00 2dgdA1 PRO 221 HD2 0.02 0.07 0.18 -0.04 3.68 3.91 2dgdA1 PRO 221 HD3 0.06 0.25 0.15 -0.04 3.65 4.07 2dgdA1 GLY 222 H -0.24 0.13 0.08 -0.55 8.43 7.85 2dgdA1 GLY 222 HA2 -0.14 0.03 0.34 -0.51 4.01 3.72 2dgdA1 GLY 222 HA3 -0.07 0.26 0.59 -0.51 4.01 4.28 2dgdA1 PHE 223 H -0.77 0.34 -0.42 -0.55 8.34 6.94 2dgdA1 PHE 223 HA -0.56 0.15 0.31 -0.75 4.62 3.78 2dgdA1 PHE 223 HB2 -0.20 0.06 -0.04 -0.04 3.15 2.94 2dgdA1 PHE 223 HB3 -0.23 0.05 -0.25 -0.04 3.06 2.58 2dgdA1 PHE 223 HD2 -0.18 0.04 -0.26 -0.04 7.28 6.84 2dgdA1 PHE 223 HE2 -0.12 -0.05 -0.12 -0.04 7.38 7.05 2dgdA1 PHE 223 HZ -0.00 0.13 -0.16 -0.04 7.32 7.24