============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TYR 5 0.840 -1.266 36.475 -22.471 -99.200 -91.000 PHE 23 1.000 -4.743 9.075 -20.599 -99.200 -91.000 TYR 24 0.840 -1.791 9.603 -24.426 -99.200 -91.000 HIS 38 0.900 -10.067 30.140 -17.420 -99.200 -91.000 TYR 40 0.840 -2.649 31.442 -20.237 -99.200 -91.000 TYR 58 0.840 17.778 23.386 -25.312 -99.200 -91.000 PHE 69 1.000 7.094 22.969 -22.247 -99.200 -91.000 TYR 73 0.840 6.255 11.301 -20.550 -99.200 -91.000 PHE 91 1.000 7.771 20.240 -14.328 -99.200 -91.000 HIS 103 0.900 7.323 15.321 -1.357 -99.200 -91.000 PHE 105 1.000 9.021 20.714 -10.023 -99.200 -91.000 HIS 107 0.900 3.762 14.492 -10.332 -99.200 -91.000 HIS 122 0.900 -17.232 -6.921 -12.045 -99.200 -91.000 PHE 133 1.000 -2.613 -5.722 -15.604 -99.200 -91.000 PHE 140 1.000 5.565 4.266 -20.692 -99.200 -91.000 PHE 150 1.000 -3.741 -9.511 -12.176 -99.200 -91.000 PHE 157 1.000 -10.825 -11.723 -2.334 -99.200 -91.000 TYR 161 0.840 -0.367 -13.028 -9.220 -99.200 -91.000 TYR 176 0.840 3.897 -13.205 -25.215 -99.200 -91.000 HIS 181 0.900 -6.652 -22.760 -28.887 -99.200 -91.000 HIS 201 0.900 -9.587 -6.025 -23.114 -99.200 -91.000 TYR 209 0.840 -14.483 -13.171 -34.388 -99.200 -91.000 PHE 224 1.000 -6.987 -1.060 -15.354 -99.200 -91.000 TYR 228 0.840 -19.659 4.592 -29.744 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hcwA1 THR 56 HA 0.05 -0.05 0.28 -0.75 4.39 3.92 3hcwA1 THR 56 HB 0.06 -0.02 0.17 -0.04 4.32 4.49 3hcwA1 THR 56 HG23 0.06 -0.00 0.12 -0.04 1.22 1.35 3hcwA1 ASN 57 H 0.04 0.10 0.20 -0.55 8.53 8.32 3hcwA1 ASN 57 HA -0.00 0.12 0.53 -0.75 4.76 4.65 3hcwA1 ASN 57 HB2 0.01 -0.00 0.03 -0.04 2.88 2.87 3hcwA1 ASN 57 HB3 -0.02 -0.10 0.10 -0.04 2.79 2.73 3hcwA1 ASN 57 HD21 0.02 -0.04 0.10 -0.04 7.03 7.07 3hcwA1 ASN 57 HD22 0.01 0.59 0.17 -0.04 7.74 8.48 3hcwA1 GLN 58 H -0.06 0.18 0.05 -0.55 8.47 8.10 3hcwA1 GLN 58 HA -0.09 0.20 0.87 -0.75 4.36 4.59 3hcwA1 GLN 58 HB2 -0.09 -0.01 0.11 -0.04 2.15 2.11 3hcwA1 GLN 58 HB3 -0.20 -0.02 0.23 -0.04 2.02 1.98 3hcwA1 GLN 58 HG2 -0.01 0.22 -0.22 -0.04 2.40 2.35 3hcwA1 GLN 58 HG3 -0.03 -0.02 -0.02 -0.04 2.39 2.27 3hcwA1 GLN 58 HE21 0.01 -0.02 0.02 -0.04 6.97 6.93 3hcwA1 GLN 58 HE22 -0.05 -0.03 0.03 -0.04 7.69 7.60 3hcwA1 THR 59 H -0.07 0.12 -0.16 -0.55 8.28 7.62 3hcwA1 THR 59 HA -0.19 0.23 0.74 -0.75 4.39 4.42 3hcwA1 THR 59 HB -0.06 0.06 0.05 -0.04 4.32 4.33 3hcwA1 THR 59 HG23 -0.06 -0.00 -0.15 -0.04 1.22 0.97 3hcwA1 TYR 60 H -0.06 0.09 -0.12 -0.55 8.29 7.65 3hcwA1 TYR 60 HA -0.44 0.04 0.27 -0.75 4.56 3.67 3hcwA1 TYR 60 HB2 -0.24 0.10 0.20 -0.04 3.06 3.08 3hcwA1 TYR 60 HB3 -0.67 0.13 0.26 -0.04 2.98 2.67 3hcwA1 TYR 60 HD2 -0.22 -0.02 0.01 -0.04 7.15 6.88 3hcwA1 TYR 60 HE2 -0.07 -0.00 -0.01 -0.04 6.85 6.73 3hcwA1 LYS 61 H 0.09 0.03 -0.12 -0.55 8.42 7.86 3hcwA1 LYS 61 HA 0.10 0.25 0.83 -0.75 4.32 4.74 3hcwA1 LYS 61 HB2 -0.01 0.08 -0.08 -0.04 1.87 1.81 3hcwA1 LYS 61 HB3 -0.02 -0.06 -0.18 -0.04 1.79 1.49 3hcwA1 LYS 61 HG2 0.02 -0.15 -0.17 -0.04 1.46 1.13 3hcwA1 LYS 61 HG3 0.00 0.16 -0.16 -0.04 1.46 1.42 3hcwA1 LYS 61 HD2 -0.02 0.09 -0.05 -0.04 1.69 1.67 3hcwA1 LYS 61 HD3 -0.02 -0.06 -0.17 -0.04 1.68 1.39 3hcwA1 LYS 61 HE2 0.00 -0.04 -0.13 -0.04 2.99 2.78 3hcwA1 LYS 61 HE3 -0.00 0.02 -0.04 -0.04 2.99 2.93 3hcwA1 ILE 62 H 0.04 0.61 0.20 -0.55 8.25 8.55 3hcwA1 ILE 62 HA -0.09 0.18 1.02 -0.75 4.18 4.53 3hcwA1 ILE 62 HB -0.01 -0.09 0.03 -0.04 1.89 1.78 3hcwA1 ILE 62 HG12 0.13 0.10 -0.19 -0.04 1.49 1.48 3hcwA1 ILE 62 HG13 -0.04 -0.01 -0.15 -0.04 1.21 0.96 3hcwA1 ILE 62 HG23 -0.04 -0.00 -0.33 -0.04 0.93 0.51 3hcwA1 ILE 62 HD13 -0.08 0.03 -0.27 -0.04 0.88 0.51 3hcwA1 GLY 63 H -0.49 0.70 0.32 -0.55 8.43 8.41 3hcwA1 GLY 63 HA2 -0.12 0.18 0.80 -0.51 4.01 4.36 3hcwA1 GLY 63 HA3 -0.54 0.01 0.34 -0.51 4.01 3.31 3hcwA1 LEU 64 H 0.03 0.58 0.16 -0.55 8.37 8.59 3hcwA1 LEU 64 HA 0.10 0.22 1.00 -0.75 4.35 4.92 3hcwA1 LEU 64 HB2 0.05 -0.10 0.12 -0.04 1.64 1.66 3hcwA1 LEU 64 HB3 0.06 0.02 0.00 -0.04 1.64 1.68 3hcwA1 LEU 64 HG 0.01 0.01 -0.18 -0.04 1.64 1.44 3hcwA1 LEU 64 HD13 0.02 -0.01 -0.08 -0.04 0.93 0.82 3hcwA1 LEU 64 HD23 0.02 0.03 -0.32 -0.04 0.89 0.58 3hcwA1 VAL 65 H 0.15 0.43 0.17 -0.55 8.24 8.45 3hcwA1 VAL 65 HA 0.12 0.03 0.73 -0.75 4.13 4.25 3hcwA1 VAL 65 HB 0.04 -0.10 0.17 -0.04 2.12 2.19 3hcwA1 VAL 65 HG13 0.12 0.01 -0.12 -0.04 0.97 0.93 3hcwA1 VAL 65 HG23 0.08 0.03 -0.08 -0.04 0.95 0.94 3hcwA1 LEU 66 H 0.07 0.16 0.23 -0.55 8.37 8.28 3hcwA1 LEU 66 HA 0.09 0.09 0.72 -0.75 4.35 4.50 3hcwA1 LEU 66 HB2 -0.01 0.11 0.08 -0.04 1.64 1.79 3hcwA1 LEU 66 HB3 -0.11 -0.00 -0.04 -0.04 1.64 1.45 3hcwA1 LEU 66 HG -0.06 0.13 0.02 -0.04 1.64 1.70 3hcwA1 LEU 66 HD13 -0.41 -0.00 0.05 -0.04 0.93 0.53 3hcwA1 LEU 66 HD23 0.06 0.02 -0.10 -0.04 0.89 0.84 3hcwA1 LYS 67 H -0.12 0.12 0.12 -0.55 8.42 7.98 3hcwA1 LYS 67 HA -0.27 0.07 0.45 -0.75 4.32 3.82 3hcwA1 LYS 67 HB2 -0.18 0.02 0.07 -0.04 1.87 1.75 3hcwA1 LYS 67 HB3 -0.22 -0.03 0.10 -0.04 1.79 1.60 3hcwA1 LYS 67 HG2 -0.12 0.02 -0.10 -0.04 1.46 1.22 3hcwA1 LYS 67 HG3 -0.27 -0.02 -0.01 -0.04 1.46 1.11 3hcwA1 LYS 67 HD2 -0.15 -0.01 -0.06 -0.04 1.69 1.43 3hcwA1 LYS 67 HD3 -0.10 -0.00 -0.03 -0.04 1.68 1.51 3hcwA1 LYS 67 HE2 -0.97 -0.03 0.01 -0.04 2.99 1.96 3hcwA1 LYS 67 HE3 -0.18 0.04 0.03 -0.04 2.99 2.84 3hcwA1 GLY 68 H -0.19 0.17 0.05 -0.55 8.43 7.91 3hcwA1 GLY 68 HA2 -0.06 0.29 0.47 -0.51 4.01 4.20 3hcwA1 GLY 68 HA3 -0.07 -0.07 0.32 -0.51 4.01 3.68 3hcwA1 SER 69 H -0.04 0.11 0.13 -0.55 8.46 8.11 3hcwA1 SER 69 HA -0.05 0.23 0.78 -0.75 4.49 4.70 3hcwA1 SER 69 HB2 -0.02 -0.06 -0.06 -0.04 3.95 3.77 3hcwA1 SER 69 HB3 -0.02 0.07 0.07 -0.04 3.93 4.01 3hcwA1 GLU 70 H -0.04 -0.03 -0.06 -0.55 8.60 7.93 3hcwA1 GLU 70 HA -0.01 0.11 0.26 -0.75 4.29 3.90 3hcwA1 GLU 70 HB2 -0.01 -0.08 -0.06 -0.04 2.09 1.89 3hcwA1 GLU 70 HB3 -0.01 0.07 0.12 -0.04 1.99 2.13 3hcwA1 GLU 70 HG2 -0.04 -0.11 0.05 -0.04 2.34 2.20 3hcwA1 GLU 70 HG3 -0.02 0.05 0.02 -0.04 2.34 2.35 3hcwA1 GLU 71 H -0.00 0.16 0.17 -0.55 8.60 8.39 3hcwA1 GLU 71 HA 0.01 0.15 0.49 -0.75 4.29 4.18 3hcwA1 GLU 71 HB2 0.00 0.02 0.18 -0.04 2.09 2.25 3hcwA1 GLU 71 HB3 0.01 0.02 0.10 -0.04 1.99 2.07 3hcwA1 GLU 71 HG2 0.01 -0.02 0.04 -0.04 2.34 2.33 3hcwA1 GLU 71 HG3 0.01 0.06 0.06 -0.04 2.34 2.42 3hcwA1 PRO 72 HA 0.03 0.22 0.63 -0.51 4.44 4.81 3hcwA1 PRO 72 HB2 0.03 -0.03 -0.02 -0.04 2.28 2.22 3hcwA1 PRO 72 HB3 0.03 0.08 0.07 -0.04 2.02 2.15 3hcwA1 PRO 72 HG2 0.01 0.02 0.00 -0.04 2.03 2.02 3hcwA1 PRO 72 HG3 0.01 0.11 0.01 -0.04 2.03 2.12 3hcwA1 PRO 72 HD2 0.01 0.02 -0.08 -0.04 3.68 3.59 3hcwA1 PRO 72 HD3 0.01 0.08 0.12 -0.04 3.65 3.82 3hcwA1 ILE 73 H 0.01 0.48 -0.66 -0.55 8.25 7.53 3hcwA1 ILE 73 HA 0.08 0.10 0.90 -0.75 4.18 4.51 3hcwA1 ILE 73 HB -0.07 0.05 -0.11 -0.04 1.89 1.72 3hcwA1 ILE 73 HG12 0.00 0.02 -0.07 -0.04 1.49 1.39 3hcwA1 ILE 73 HG13 -0.01 -0.06 -0.24 -0.04 1.21 0.86 3hcwA1 ILE 73 HG23 -0.35 -0.01 -0.14 -0.04 0.93 0.40 3hcwA1 ILE 73 HD13 -0.09 -0.03 -0.08 -0.04 0.88 0.65 3hcwA1 ARG 74 H -0.01 0.67 0.04 -0.55 8.46 8.61 3hcwA1 ARG 74 HA 0.01 0.09 0.61 -0.75 4.34 4.30 3hcwA1 ARG 74 HB2 0.01 0.01 0.11 -0.04 1.90 1.98 3hcwA1 ARG 74 HB3 -0.02 0.03 0.07 -0.04 1.80 1.84 3hcwA1 ARG 74 HG2 -0.00 0.20 -0.07 -0.04 1.67 1.76 3hcwA1 ARG 74 HG3 0.01 -0.02 -0.13 -0.04 1.67 1.49 3hcwA1 ARG 74 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.13 3hcwA1 ARG 74 HD3 -0.00 0.04 0.02 -0.04 3.22 3.24 3hcwA1 LEU 75 H 0.04 0.15 -0.30 -0.55 8.37 7.72 3hcwA1 LEU 75 HA 0.05 0.19 0.72 -0.75 4.35 4.55 3hcwA1 LEU 75 HB2 0.04 0.31 0.15 -0.04 1.64 2.10 3hcwA1 LEU 75 HB3 0.04 -0.08 0.05 -0.04 1.64 1.62 3hcwA1 LEU 75 HG 0.03 -0.00 0.03 -0.04 1.64 1.66 3hcwA1 LEU 75 HD13 0.02 0.02 -0.06 -0.04 0.93 0.87 3hcwA1 LEU 75 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 3hcwA1 ASN 76 H 0.12 0.13 -0.67 -0.55 8.53 7.57 3hcwA1 ASN 76 HA 0.11 0.10 0.50 -0.75 4.76 4.72 3hcwA1 ASN 76 HB2 0.20 0.26 0.25 -0.04 2.88 3.56 3hcwA1 ASN 76 HB3 0.45 -0.07 0.24 -0.04 2.79 3.36 3hcwA1 ASN 76 HD21 0.07 -0.16 0.09 -0.04 7.03 6.99 3hcwA1 ASN 76 HD22 0.14 0.22 0.17 -0.04 7.74 8.24 3hcwA1 PRO 77 HA 0.06 0.12 0.36 -0.51 4.44 4.47 3hcwA1 PRO 77 HB2 0.07 0.00 -0.02 -0.04 2.28 2.30 3hcwA1 PRO 77 HB3 0.06 0.03 0.14 -0.04 2.02 2.21 3hcwA1 PRO 77 HG2 0.07 -0.05 0.10 -0.04 2.03 2.11 3hcwA1 PRO 77 HG3 0.07 0.18 0.13 -0.04 2.03 2.36 3hcwA1 PRO 77 HD2 0.09 -0.04 0.23 -0.04 3.68 3.92 3hcwA1 PRO 77 HD3 0.08 0.37 0.38 -0.04 3.65 4.44 3hcwA1 PHE 78 H 0.17 0.07 -0.40 -0.55 8.34 7.62 3hcwA1 PHE 78 HA -0.09 0.07 0.59 -0.75 4.62 4.44 3hcwA1 PHE 78 HB2 -0.15 -0.04 0.11 -0.04 3.15 3.03 3hcwA1 PHE 78 HB3 -0.34 -0.01 0.12 -0.04 3.06 2.78 3hcwA1 PHE 78 HD2 -1.06 -0.03 -0.02 -0.04 7.28 6.13 3hcwA1 PHE 78 HE2 -0.27 0.09 -0.00 -0.04 7.38 7.16 3hcwA1 PHE 78 HZ -0.11 0.07 -0.03 -0.04 7.32 7.21 3hcwA1 TYR 79 H 0.18 0.20 -0.01 -0.55 8.29 8.11 3hcwA1 TYR 79 HA -0.18 0.03 0.46 -0.75 4.56 4.12 3hcwA1 TYR 79 HB2 0.06 0.25 0.19 -0.04 3.06 3.52 3hcwA1 TYR 79 HB3 0.03 0.03 0.07 -0.04 2.98 3.07 3hcwA1 TYR 79 HD2 0.12 0.07 0.13 -0.04 7.15 7.42 3hcwA1 TYR 79 HE2 0.13 0.09 0.09 -0.04 6.85 7.12 3hcwA1 ILE 80 H 0.11 0.49 -0.11 -0.55 8.25 8.18 3hcwA1 ILE 80 HA 0.04 0.09 0.37 -0.75 4.18 3.93 3hcwA1 ILE 80 HB 0.04 -0.09 0.02 -0.04 1.89 1.81 3hcwA1 ILE 80 HG12 0.04 0.04 -0.01 -0.04 1.49 1.52 3hcwA1 ILE 80 HG13 0.08 0.01 -0.11 -0.04 1.21 1.15 3hcwA1 ILE 80 HG23 0.01 0.01 -0.11 -0.04 0.93 0.79 3hcwA1 ILE 80 HD13 0.06 -0.02 -0.35 -0.04 0.88 0.52 3hcwA1 ASN 81 H -0.05 0.37 -0.36 -0.55 8.53 7.94 3hcwA1 ASN 81 HA -0.04 0.09 0.50 -0.75 4.76 4.55 3hcwA1 ASN 81 HB2 -0.10 0.12 0.14 -0.04 2.88 3.00 3hcwA1 ASN 81 HB3 -0.06 -0.18 -0.03 -0.04 2.79 2.47 3hcwA1 ASN 81 HD21 0.02 -0.08 0.08 -0.04 7.03 7.00 3hcwA1 ASN 81 HD22 0.00 0.04 0.10 -0.04 7.74 7.85 3hcwA1 VAL 82 H -0.29 0.56 -0.09 -0.55 8.24 7.87 3hcwA1 VAL 82 HA -0.19 0.17 0.50 -0.75 4.13 3.86 3hcwA1 VAL 82 HB -0.39 0.00 0.17 -0.04 2.12 1.87 3hcwA1 VAL 82 HG13 -0.13 -0.00 -0.12 -0.04 0.97 0.68 3hcwA1 VAL 82 HG23 -0.92 0.04 0.07 -0.04 0.95 0.10 3hcwA1 LEU 83 H -0.05 0.68 -0.00 -0.55 8.37 8.45 3hcwA1 LEU 83 HA -0.00 -0.00 0.42 -0.75 4.35 4.02 3hcwA1 LEU 83 HB2 0.02 0.13 0.10 -0.04 1.64 1.84 3hcwA1 LEU 83 HB3 0.02 -0.02 0.01 -0.04 1.64 1.60 3hcwA1 LEU 83 HG 0.08 0.02 0.08 -0.04 1.64 1.78 3hcwA1 LEU 83 HD13 0.05 -0.00 -0.05 -0.04 0.93 0.89 3hcwA1 LEU 83 HD23 0.05 -0.02 -0.03 -0.04 0.89 0.85 3hcwA1 LEU 84 H -0.02 0.54 -0.17 -0.55 8.37 8.17 3hcwA1 LEU 84 HA -0.01 0.02 0.53 -0.75 4.35 4.14 3hcwA1 LEU 84 HB2 -0.01 0.08 0.13 -0.04 1.64 1.80 3hcwA1 LEU 84 HB3 -0.02 0.02 0.15 -0.04 1.64 1.75 3hcwA1 LEU 84 HG -0.01 -0.01 -0.17 -0.04 1.64 1.41 3hcwA1 LEU 84 HD13 -0.00 -0.00 0.03 -0.04 0.93 0.91 3hcwA1 LEU 84 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.80 3hcwA1 GLY 85 H -0.04 0.60 -0.12 -0.55 8.43 8.32 3hcwA1 GLY 85 HA2 -0.02 0.01 0.46 -0.51 4.01 3.95 3hcwA1 GLY 85 HA3 -0.04 0.04 0.42 -0.51 4.01 3.91 3hcwA1 ILE 86 H -0.03 0.62 -0.07 -0.55 8.25 8.22 3hcwA1 ILE 86 HA -0.02 0.15 0.33 -0.75 4.18 3.89 3hcwA1 ILE 86 HB -0.00 0.03 0.12 -0.04 1.89 2.00 3hcwA1 ILE 86 HG12 -0.01 -0.00 -0.03 -0.04 1.49 1.41 3hcwA1 ILE 86 HG13 -0.03 -0.06 0.10 -0.04 1.21 1.18 3hcwA1 ILE 86 HG23 -0.00 -0.01 -0.21 -0.04 0.93 0.67 3hcwA1 ILE 86 HD13 0.00 -0.03 -0.17 -0.04 0.88 0.64 3hcwA1 SER 87 H -0.00 0.62 -0.12 -0.55 8.46 8.41 3hcwA1 SER 87 HA 0.02 0.00 0.17 -0.75 4.49 3.92 3hcwA1 SER 87 HB2 0.02 0.00 0.00 -0.04 3.95 3.93 3hcwA1 SER 87 HB3 0.01 0.00 0.07 -0.04 3.93 3.97 3hcwA1 GLU 88 H 0.01 0.59 -0.06 -0.55 8.60 8.58 3hcwA1 GLU 88 HA 0.02 0.05 0.40 -0.75 4.29 4.00 3hcwA1 GLU 88 HB2 0.01 -0.01 0.06 -0.04 2.09 2.11 3hcwA1 GLU 88 HB3 0.00 -0.00 0.12 -0.04 1.99 2.07 3hcwA1 GLU 88 HG2 0.00 0.10 0.09 -0.04 2.34 2.50 3hcwA1 GLU 88 HG3 0.01 -0.01 -0.14 -0.04 2.34 2.16 3hcwA1 THR 89 H 0.02 0.33 -0.29 -0.55 8.28 7.78 3hcwA1 THR 89 HA 0.08 0.04 0.44 -0.75 4.39 4.20 3hcwA1 THR 89 HB -0.00 0.12 0.18 -0.04 4.32 4.58 3hcwA1 THR 89 HG23 -0.04 0.01 -0.21 -0.04 1.22 0.94 3hcwA1 CYS 90 H 0.02 0.55 -0.00 -0.55 8.50 8.52 3hcwA1 CYS 90 HA 0.04 0.03 0.40 -0.75 4.58 4.30 3hcwA1 CYS 90 HB2 0.04 -0.02 0.04 -0.04 2.97 3.00 3hcwA1 CYS 90 HB3 0.10 0.08 -0.21 -0.04 2.97 2.90 3hcwA1 ASN 91 H 0.06 0.57 -0.19 -0.55 8.53 8.42 3hcwA1 ASN 91 HA 0.07 0.17 0.44 -0.75 4.76 4.68 3hcwA1 ASN 91 HB2 0.03 0.02 0.09 -0.04 2.88 2.98 3hcwA1 ASN 91 HB3 0.02 -0.07 0.09 -0.04 2.79 2.78 3hcwA1 ASN 91 HD21 0.04 -0.23 0.07 -0.04 7.03 6.86 3hcwA1 ASN 91 HD22 0.06 0.47 -0.00 -0.04 7.74 8.23 3hcwA1 GLN 92 H 0.09 0.38 -0.41 -0.55 8.47 7.98 3hcwA1 GLN 92 HA -0.04 0.06 0.70 -0.75 4.36 4.32 3hcwA1 GLN 92 HB2 0.08 0.15 0.17 -0.04 2.15 2.52 3hcwA1 GLN 92 HB3 -0.16 -0.07 0.14 -0.04 2.02 1.89 3hcwA1 GLN 92 HG2 -0.04 -0.07 0.06 -0.04 2.40 2.31 3hcwA1 GLN 92 HG3 -0.00 -0.00 0.00 -0.04 2.39 2.35 3hcwA1 GLN 92 HE21 0.01 -0.11 -0.09 -0.04 6.97 6.74 3hcwA1 GLN 92 HE22 0.00 -0.03 -0.03 -0.04 7.69 7.60 3hcwA1 HIS 93 H 0.17 0.34 -0.39 -0.55 8.41 7.98 3hcwA1 HIS 93 HA 0.02 0.16 0.82 -0.75 4.63 4.86 3hcwA1 HIS 93 HB2 0.06 0.05 0.06 -0.04 3.26 3.39 3hcwA1 HIS 93 HB3 0.07 -0.02 0.16 -0.04 3.20 3.37 3hcwA1 HIS 93 HD2 -0.00 -0.01 -0.00 -0.04 6.97 6.91 3hcwA1 HIS 93 HE1 -0.01 -0.09 -0.06 -0.04 7.75 7.55 3hcwA1 GLY 94 H 0.05 0.20 -0.17 -0.55 8.43 7.96 3hcwA1 GLY 94 HA2 -0.02 -0.01 0.28 -0.51 4.01 3.74 3hcwA1 GLY 94 HA3 -0.10 0.06 0.41 -0.51 4.01 3.86 3hcwA1 TYR 95 H 0.22 0.44 -0.11 -0.55 8.29 8.29 3hcwA1 TYR 95 HA 0.04 0.33 0.92 -0.75 4.56 5.10 3hcwA1 TYR 95 HB2 0.01 0.04 0.05 -0.04 3.06 3.11 3hcwA1 TYR 95 HB3 0.01 -0.04 -0.14 -0.04 2.98 2.77 3hcwA1 TYR 95 HD2 0.00 0.04 -0.32 -0.04 7.15 6.83 3hcwA1 TYR 95 HE2 -0.02 -0.01 -0.07 -0.04 6.85 6.72 3hcwA1 GLY 96 H 0.08 0.75 0.41 -0.55 8.43 9.12 3hcwA1 GLY 96 HA2 0.05 0.09 0.76 -0.51 4.01 4.41 3hcwA1 GLY 96 HA3 0.04 0.06 0.38 -0.51 4.01 3.97 3hcwA1 THR 97 H 0.03 0.21 0.20 -0.55 8.28 8.18 3hcwA1 THR 97 HA 0.02 0.24 0.98 -0.75 4.39 4.88 3hcwA1 THR 97 HB 0.01 -0.04 0.02 -0.04 4.32 4.27 3hcwA1 THR 97 HG23 0.03 0.01 -0.26 -0.04 1.22 0.96 3hcwA1 GLN 98 H -0.01 0.56 0.23 -0.55 8.47 8.70 3hcwA1 GLN 98 HA 0.01 0.12 0.80 -0.75 4.36 4.53 3hcwA1 GLN 98 HB2 -0.01 0.08 -0.27 -0.04 2.15 1.90 3hcwA1 GLN 98 HB3 -0.03 -0.07 0.04 -0.04 2.02 1.92 3hcwA1 GLN 98 HG2 0.01 0.01 -0.19 -0.04 2.40 2.19 3hcwA1 GLN 98 HG3 0.00 0.05 -0.01 -0.04 2.39 2.39 3hcwA1 GLN 98 HE21 0.02 0.00 -0.09 -0.04 6.97 6.87 3hcwA1 GLN 98 HE22 0.03 -0.04 -0.15 -0.04 7.69 7.49 3hcwA1 THR 99 H 0.02 0.19 0.08 -0.55 8.28 8.01 3hcwA1 THR 99 HA 0.04 0.12 0.68 -0.75 4.39 4.47 3hcwA1 THR 99 HB 0.02 0.01 0.11 -0.04 4.32 4.42 3hcwA1 THR 99 HG23 0.02 0.06 -0.02 -0.04 1.22 1.25 3hcwA1 THR 100 H 0.06 0.46 0.33 -0.55 8.28 8.58 3hcwA1 THR 100 HA 0.05 0.09 0.47 -0.75 4.39 4.24 3hcwA1 THR 100 HB 0.05 -0.14 0.09 -0.04 4.32 4.27 3hcwA1 THR 100 HG23 0.11 0.06 -0.03 -0.04 1.22 1.31 3hcwA1 VAL 101 H 0.02 0.07 0.17 -0.55 8.24 7.95 3hcwA1 VAL 101 HA 0.00 0.22 0.72 -0.75 4.13 4.31 3hcwA1 VAL 101 HB 0.01 0.12 -0.04 -0.04 2.12 2.18 3hcwA1 VAL 101 HG13 0.01 -0.02 -0.07 -0.04 0.97 0.86 3hcwA1 VAL 101 HG23 0.00 0.00 0.05 -0.04 0.95 0.97 3hcwA1 SER 102 H 0.01 -0.01 -0.05 -0.55 8.46 7.87 3hcwA1 SER 102 HA 0.00 0.10 0.35 -0.75 4.49 4.19 3hcwA1 SER 102 HB2 0.02 0.00 0.03 -0.04 3.95 3.97 3hcwA1 SER 102 HB3 0.00 0.03 -0.17 -0.04 3.93 3.75 3hcwA1 ASN 103 H -0.01 0.07 0.18 -0.55 8.53 8.22 3hcwA1 ASN 103 HA -0.02 0.09 0.92 -0.75 4.76 4.99 3hcwA1 ASN 103 HB2 -0.01 -0.04 0.16 -0.04 2.88 2.95 3hcwA1 ASN 103 HB3 -0.01 0.08 -0.02 -0.04 2.79 2.80 3hcwA1 ASN 103 HD21 -0.00 0.06 0.03 -0.04 7.03 7.07 3hcwA1 ASN 103 HD22 -0.00 0.07 0.07 -0.04 7.74 7.84 3hcwA1 ASN 104 H -0.01 0.06 0.13 -0.55 8.53 8.17 3hcwA1 ASN 104 HA -0.02 0.26 0.67 -0.75 4.76 4.91 3hcwA1 ASN 104 HB2 -0.01 -0.04 0.19 -0.04 2.88 2.98 3hcwA1 ASN 104 HB3 -0.01 0.17 -0.03 -0.04 2.79 2.88 3hcwA1 ASN 104 HD21 -0.00 0.09 0.00 -0.04 7.03 7.08 3hcwA1 ASN 104 HD22 -0.01 0.06 -0.10 -0.04 7.74 7.65 3hcwA1 MET 105 H -0.02 0.23 0.18 -0.55 8.47 8.31 3hcwA1 MET 105 HA -0.01 0.12 0.30 -0.75 4.52 4.18 3hcwA1 MET 105 HB2 -0.02 0.04 0.15 -0.04 2.15 2.27 3hcwA1 MET 105 HB3 -0.02 0.03 0.12 -0.04 2.03 2.12 3hcwA1 MET 105 HG2 -0.02 0.06 0.03 -0.04 2.63 2.66 3hcwA1 MET 105 HG3 -0.01 0.04 -0.09 -0.04 2.56 2.45 3hcwA1 MET 105 HE3 0.02 0.00 0.00 -0.04 2.10 2.08 3hcwA1 ASN 106 H -0.01 0.12 -0.00 -0.55 8.53 8.08 3hcwA1 ASN 106 HA -0.02 0.17 0.53 -0.75 4.76 4.69 3hcwA1 ASN 106 HB2 -0.01 -0.04 0.09 -0.04 2.88 2.88 3hcwA1 ASN 106 HB3 -0.02 0.11 0.04 -0.04 2.79 2.88 3hcwA1 ASN 106 HD21 -0.02 0.07 -0.00 -0.04 7.03 7.03 3hcwA1 ASN 106 HD22 -0.02 0.02 0.02 -0.04 7.74 7.72 3hcwA1 ASP 107 H -0.01 0.04 -0.21 -0.55 8.40 7.67 3hcwA1 ASP 107 HA 0.00 0.18 0.56 -0.75 4.63 4.62 3hcwA1 ASP 107 HB2 -0.00 -0.10 0.11 -0.04 2.71 2.68 3hcwA1 ASP 107 HB3 0.01 0.03 0.04 -0.04 2.70 2.74 3hcwA1 LEU 108 H -0.00 0.40 -0.15 -0.55 8.37 8.07 3hcwA1 LEU 108 HA 0.02 0.01 0.52 -0.75 4.35 4.14 3hcwA1 LEU 108 HB2 0.00 0.06 -0.02 -0.04 1.64 1.64 3hcwA1 LEU 108 HB3 0.01 0.04 0.03 -0.04 1.64 1.67 3hcwA1 LEU 108 HG 0.03 -0.04 -0.05 -0.04 1.64 1.54 3hcwA1 LEU 108 HD13 0.03 -0.00 -0.06 -0.04 0.93 0.86 3hcwA1 LEU 108 HD23 0.06 0.02 -0.09 -0.04 0.89 0.83 3hcwA1 MET 109 H -0.00 0.45 -0.17 -0.55 8.47 8.19 3hcwA1 MET 109 HA -0.01 0.04 0.58 -0.75 4.52 4.38 3hcwA1 MET 109 HB2 -0.02 0.10 0.19 -0.04 2.15 2.37 3hcwA1 MET 109 HB3 -0.04 0.04 -0.00 -0.04 2.03 1.99 3hcwA1 MET 109 HG2 -0.03 -0.06 -0.04 -0.04 2.63 2.46 3hcwA1 MET 109 HG3 -0.02 0.08 0.05 -0.04 2.56 2.63 3hcwA1 MET 109 HE3 -0.05 0.03 -0.09 -0.04 2.10 1.94 3hcwA1 ASP 110 H 0.01 0.23 -0.32 -0.55 8.40 7.77 3hcwA1 ASP 110 HA 0.05 0.11 0.49 -0.75 4.63 4.53 3hcwA1 ASP 110 HB2 0.02 0.02 0.25 -0.04 2.71 2.96 3hcwA1 ASP 110 HB3 0.03 0.01 0.02 -0.04 2.70 2.72 3hcwA1 GLU 111 H 0.03 0.50 -0.02 -0.55 8.60 8.57 3hcwA1 GLU 111 HA 0.05 0.10 0.32 -0.75 4.29 4.01 3hcwA1 GLU 111 HB2 0.04 0.03 0.10 -0.04 2.09 2.21 3hcwA1 GLU 111 HB3 0.03 0.08 0.15 -0.04 1.99 2.20 3hcwA1 GLU 111 HG2 0.03 -0.06 0.07 -0.04 2.34 2.34 3hcwA1 GLU 111 HG3 0.05 0.10 -0.26 -0.04 2.34 2.20 3hcwA1 VAL 112 H 0.04 0.38 -0.26 -0.55 8.24 7.85 3hcwA1 VAL 112 HA 0.09 0.08 0.63 -0.75 4.13 4.19 3hcwA1 VAL 112 HB -0.05 0.10 0.13 -0.04 2.12 2.26 3hcwA1 VAL 112 HG13 -0.39 0.01 -0.14 -0.04 0.97 0.40 3hcwA1 VAL 112 HG23 -0.00 -0.03 0.00 -0.04 0.95 0.88 3hcwA1 TYR 113 H 0.13 0.35 -0.24 -0.55 8.29 7.98 3hcwA1 TYR 113 HA -0.02 0.04 0.42 -0.75 4.56 4.25 3hcwA1 TYR 113 HB2 -0.03 0.07 0.17 -0.04 3.06 3.22 3hcwA1 TYR 113 HB3 -0.01 0.11 0.16 -0.04 2.98 3.20 3hcwA1 TYR 113 HD2 -0.01 -0.00 -0.05 -0.04 7.15 7.05 3hcwA1 TYR 113 HE2 -0.00 0.03 -0.01 -0.04 6.85 6.82 3hcwA1 LYS 114 H 0.10 0.43 -0.19 -0.55 8.42 8.20 3hcwA1 LYS 114 HA -0.03 0.04 0.49 -0.75 4.32 4.07 3hcwA1 LYS 114 HB2 0.06 0.04 0.08 -0.04 1.87 2.01 3hcwA1 LYS 114 HB3 0.04 0.09 0.09 -0.04 1.79 1.98 3hcwA1 LYS 114 HG2 0.02 0.03 -0.15 -0.04 1.46 1.31 3hcwA1 LYS 114 HG3 0.01 -0.01 0.02 -0.04 1.46 1.44 3hcwA1 LYS 114 HD2 0.02 0.02 -0.03 -0.04 1.69 1.66 3hcwA1 LYS 114 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.63 3hcwA1 LYS 114 HE2 0.03 -0.04 -0.03 -0.04 2.99 2.91 3hcwA1 LYS 114 HE3 0.03 -0.02 -0.00 -0.04 2.99 2.96 3hcwA1 MET 115 H 0.06 0.33 -0.25 -0.55 8.47 8.07 3hcwA1 MET 115 HA 0.04 0.01 0.33 -0.75 4.52 4.15 3hcwA1 MET 115 HB2 0.31 0.14 0.11 -0.04 2.15 2.67 3hcwA1 MET 115 HB3 0.18 -0.05 -0.03 -0.04 2.03 2.09 3hcwA1 MET 115 HG2 0.06 -0.01 -0.03 -0.04 2.63 2.61 3hcwA1 MET 115 HG3 0.08 0.08 0.09 -0.04 2.56 2.77 3hcwA1 MET 115 HE3 0.04 0.00 -0.06 -0.04 2.10 2.05 3hcwA1 ILE 116 H -0.01 0.31 -0.35 -0.55 8.25 7.65 3hcwA1 ILE 116 HA 0.08 0.09 0.51 -0.75 4.18 4.10 3hcwA1 ILE 116 HB -0.30 0.04 0.14 -0.04 1.89 1.73 3hcwA1 ILE 116 HG12 -0.05 0.15 0.09 -0.04 1.49 1.64 3hcwA1 ILE 116 HG13 -0.03 -0.07 -0.06 -0.04 1.21 1.01 3hcwA1 ILE 116 HG23 -0.02 0.01 -0.06 -0.04 0.93 0.82 3hcwA1 ILE 116 HD13 -0.03 -0.04 -0.13 -0.04 0.88 0.64 3hcwA1 LYS 117 H -0.33 0.60 0.08 -0.55 8.42 8.21 3hcwA1 LYS 117 HA -0.17 0.07 0.34 -0.75 4.32 3.81 3hcwA1 LYS 117 HB2 -0.49 0.19 0.22 -0.04 1.87 1.74 3hcwA1 LYS 117 HB3 -0.15 -0.02 0.00 -0.04 1.79 1.58 3hcwA1 LYS 117 HG2 -0.26 0.01 0.05 -0.04 1.46 1.23 3hcwA1 LYS 117 HG3 -0.51 -0.05 0.03 -0.04 1.46 0.89 3hcwA1 LYS 117 HD2 -0.03 -0.02 -0.02 -0.04 1.69 1.57 3hcwA1 LYS 117 HD3 -0.05 0.03 0.03 -0.04 1.68 1.65 3hcwA1 LYS 117 HE2 0.04 0.02 0.01 -0.04 2.99 3.01 3hcwA1 LYS 117 HE3 0.14 -0.03 -0.00 -0.04 2.99 3.06 3hcwA1 GLN 118 H -0.07 0.65 -0.04 -0.55 8.47 8.46 3hcwA1 GLN 118 HA -0.03 0.09 0.59 -0.75 4.36 4.25 3hcwA1 GLN 118 HB2 -0.02 0.13 0.02 -0.04 2.15 2.24 3hcwA1 GLN 118 HB3 -0.02 -0.03 0.08 -0.04 2.02 2.02 3hcwA1 GLN 118 HG2 -0.02 0.01 0.01 -0.04 2.40 2.37 3hcwA1 GLN 118 HG3 -0.02 -0.04 0.01 -0.04 2.39 2.30 3hcwA1 GLN 118 HE21 0.00 -0.04 -0.02 -0.04 6.97 6.87 3hcwA1 GLN 118 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.65 3hcwA1 ARG 119 H -0.04 0.33 -0.82 -0.55 8.46 7.39 3hcwA1 ARG 119 HA -0.01 0.16 0.34 -0.75 4.34 4.07 3hcwA1 ARG 119 HB2 -0.02 0.02 0.04 -0.04 1.90 1.90 3hcwA1 ARG 119 HB3 -0.01 -0.06 0.15 -0.04 1.80 1.83 3hcwA1 ARG 119 HG2 -0.03 0.14 -0.20 -0.04 1.67 1.54 3hcwA1 ARG 119 HG3 -0.02 -0.07 -0.10 -0.04 1.67 1.44 3hcwA1 ARG 119 HD2 -0.00 -0.03 0.04 -0.04 3.22 3.18 3hcwA1 ARG 119 HD3 -0.01 0.08 0.04 -0.04 3.22 3.29 3hcwA1 MET 120 H -0.01 0.41 -0.08 -0.55 8.47 8.25 3hcwA1 MET 120 HA -0.03 0.14 0.27 -0.75 4.52 4.15 3hcwA1 MET 120 HB2 -0.00 -0.05 0.03 -0.04 2.15 2.08 3hcwA1 MET 120 HB3 -0.02 -0.07 -0.02 -0.04 2.03 1.88 3hcwA1 MET 120 HG2 -0.01 -0.01 -0.21 -0.04 2.63 2.36 3hcwA1 MET 120 HG3 -0.00 -0.11 -0.10 -0.04 2.56 2.31 3hcwA1 MET 120 HE3 -0.01 -0.03 -0.02 -0.04 2.10 2.00 3hcwA1 VAL 121 H -0.04 0.26 -0.08 -0.55 8.24 7.82 3hcwA1 VAL 121 HA -0.06 0.15 0.78 -0.75 4.13 4.24 3hcwA1 VAL 121 HB -0.25 0.03 0.05 -0.04 2.12 1.90 3hcwA1 VAL 121 HG13 -0.14 -0.03 -0.43 -0.04 0.97 0.32 3hcwA1 VAL 121 HG23 -0.58 -0.01 -0.15 -0.04 0.95 0.16 3hcwA1 ASP 122 H -0.02 0.68 0.34 -0.55 8.40 8.86 3hcwA1 ASP 122 HA 0.03 0.09 0.79 -0.75 4.63 4.78 3hcwA1 ASP 122 HB2 0.17 0.05 0.11 -0.04 2.71 2.99 3hcwA1 ASP 122 HB3 0.13 0.13 0.07 -0.04 2.70 2.99 3hcwA1 ALA 123 H -0.12 0.14 0.26 -0.55 8.40 8.14 3hcwA1 ALA 123 HA 0.10 0.27 0.65 -0.75 4.34 4.61 3hcwA1 ALA 123 HB3 0.04 0.03 -0.11 -0.04 1.41 1.33 3hcwA1 PHE 124 H 0.26 0.56 0.34 -0.55 8.34 8.94 3hcwA1 PHE 124 HA 0.03 0.33 1.10 -0.75 4.62 5.32 3hcwA1 PHE 124 HB2 0.04 0.10 0.04 -0.04 3.15 3.29 3hcwA1 PHE 124 HB3 -0.02 -0.13 -0.04 -0.04 3.06 2.82 3hcwA1 PHE 124 HD2 0.01 0.04 -0.18 -0.04 7.28 7.11 3hcwA1 PHE 124 HE2 -0.00 0.01 -0.15 -0.04 7.38 7.20 3hcwA1 PHE 124 HZ -0.01 0.01 -0.14 -0.04 7.32 7.14 3hcwA1 ILE 125 H 0.17 0.54 0.31 -0.55 8.25 8.73 3hcwA1 ILE 125 HA 0.11 0.19 0.78 -0.75 4.18 4.50 3hcwA1 ILE 125 HB 0.05 -0.08 0.09 -0.04 1.89 1.91 3hcwA1 ILE 125 HG12 0.03 0.08 -0.04 -0.04 1.49 1.52 3hcwA1 ILE 125 HG13 0.03 -0.01 -0.44 -0.04 1.21 0.75 3hcwA1 ILE 125 HG23 0.03 -0.02 -0.25 -0.04 0.93 0.65 3hcwA1 ILE 125 HD13 -0.01 -0.01 -0.23 -0.04 0.88 0.59 3hcwA1 LEU 126 H 0.03 0.73 0.27 -0.55 8.37 8.85 3hcwA1 LEU 126 HA -0.06 0.03 0.83 -0.75 4.35 4.40 3hcwA1 LEU 126 HB2 -0.19 0.02 0.31 -0.04 1.64 1.74 3hcwA1 LEU 126 HB3 -0.47 -0.05 0.11 -0.04 1.64 1.19 3hcwA1 LEU 126 HG -0.27 0.15 0.03 -0.04 1.64 1.50 3hcwA1 LEU 126 HD13 -0.44 -0.02 -0.02 -0.04 0.93 0.41 3hcwA1 LEU 126 HD23 -0.28 -0.01 -0.08 -0.04 0.89 0.47 3hcwA1 LEU 127 H 0.09 0.64 0.29 -0.55 8.37 8.84 3hcwA1 LEU 127 HA 0.12 0.10 0.54 -0.75 4.35 4.36 3hcwA1 LEU 127 HB2 0.26 0.12 0.19 -0.04 1.64 2.17 3hcwA1 LEU 127 HB3 0.40 -0.12 0.24 -0.04 1.64 2.12 3hcwA1 LEU 127 HG 0.14 0.03 -0.18 -0.04 1.64 1.59 3hcwA1 LEU 127 HD13 0.22 -0.03 -0.02 -0.04 0.93 1.06 3hcwA1 LEU 127 HD23 0.08 0.03 -0.21 -0.04 0.89 0.75 3hcwA1 TYR 128 H -0.18 0.24 -0.41 -0.55 8.29 7.39 3hcwA1 TYR 128 HA 0.10 0.10 0.56 -0.75 4.56 4.56 3hcwA1 TYR 128 HB2 0.07 -0.09 0.09 -0.04 3.06 3.09 3hcwA1 TYR 128 HB3 0.10 0.05 -0.12 -0.04 2.98 2.97 3hcwA1 TYR 128 HD2 0.12 -0.02 -0.40 -0.04 7.15 6.81 3hcwA1 TYR 128 HE2 0.04 0.03 -0.23 -0.04 6.85 6.65 3hcwA1 SER 129 H 0.25 0.08 0.21 -0.55 8.46 8.45 3hcwA1 SER 129 HA 0.04 0.22 0.81 -0.75 4.49 4.81 3hcwA1 SER 129 HB2 0.13 0.11 -0.16 -0.04 3.95 3.99 3hcwA1 SER 129 HB3 0.14 -0.24 0.18 -0.04 3.93 3.96 3hcwA1 LYS 130 H 0.13 0.33 0.11 -0.55 8.42 8.45 3hcwA1 LYS 130 HA 0.14 0.05 0.64 -0.75 4.32 4.39 3hcwA1 LYS 130 HB2 0.35 -0.05 -0.23 -0.04 1.87 1.90 3hcwA1 LYS 130 HB3 0.19 -0.00 -0.09 -0.04 1.79 1.85 3hcwA1 LYS 130 HG2 -0.01 0.23 -0.05 -0.04 1.46 1.59 3hcwA1 LYS 130 HG3 -0.01 0.09 0.11 -0.04 1.46 1.61 3hcwA1 LYS 130 HD2 -0.29 -0.08 -0.11 -0.04 1.69 1.17 3hcwA1 LYS 130 HD3 -0.07 0.01 -0.07 -0.04 1.68 1.51 3hcwA1 LYS 130 HE2 -0.19 0.14 0.00 -0.04 2.99 2.91 3hcwA1 LYS 130 HE3 -0.35 -0.02 -0.08 -0.04 2.99 2.50 3hcwA1 GLU 131 H 0.04 0.17 0.13 -0.55 8.60 8.39 3hcwA1 GLU 131 HA 0.03 0.04 0.57 -0.75 4.29 4.17 3hcwA1 GLU 131 HB2 0.01 -0.00 0.13 -0.04 2.09 2.19 3hcwA1 GLU 131 HB3 0.00 0.03 0.09 -0.04 1.99 2.07 3hcwA1 GLU 131 HG2 0.01 -0.05 0.01 -0.04 2.34 2.27 3hcwA1 GLU 131 HG3 0.01 0.07 0.06 -0.04 2.34 2.44 3hcwA1 ASN 132 H 0.02 0.12 0.15 -0.55 8.53 8.28 3hcwA1 ASN 132 HA 0.01 0.05 0.28 -0.75 4.76 4.35 3hcwA1 ASN 132 HB2 -0.00 0.11 0.12 -0.04 2.88 3.06 3hcwA1 ASN 132 HB3 -0.00 0.02 0.13 -0.04 2.79 2.90 3hcwA1 ASN 132 HD21 -0.00 0.03 -0.04 -0.04 7.03 6.97 3hcwA1 ASN 132 HD22 -0.01 0.02 -0.07 -0.04 7.74 7.65 3hcwA1 ASP 133 H 0.02 0.17 -0.11 -0.55 8.40 7.93 3hcwA1 ASP 133 HA 0.05 0.16 0.59 -0.75 4.63 4.68 3hcwA1 ASP 133 HB2 0.10 0.14 0.05 -0.04 2.71 2.96 3hcwA1 ASP 133 HB3 -0.02 -0.01 0.17 -0.04 2.70 2.80 3hcwA1 PRO 134 HA -0.03 0.13 0.42 -0.51 4.44 4.45 3hcwA1 PRO 134 HB2 -0.03 0.02 -0.04 -0.04 2.28 2.20 3hcwA1 PRO 134 HB3 -0.03 0.10 0.08 -0.04 2.02 2.13 3hcwA1 PRO 134 HG2 -0.01 0.00 0.08 -0.04 2.03 2.06 3hcwA1 PRO 134 HG3 -0.01 0.17 0.09 -0.04 2.03 2.24 3hcwA1 PRO 134 HD2 0.02 -0.02 0.21 -0.04 3.68 3.85 3hcwA1 PRO 134 HD3 0.01 0.35 0.41 -0.04 3.65 4.38 3hcwA1 ILE 135 H -0.02 0.10 -0.14 -0.55 8.25 7.65 3hcwA1 ILE 135 HA -0.10 0.19 0.73 -0.75 4.18 4.24 3hcwA1 ILE 135 HB -0.03 0.01 -0.01 -0.04 1.89 1.82 3hcwA1 ILE 135 HG12 -0.17 0.02 0.07 -0.04 1.49 1.37 3hcwA1 ILE 135 HG13 -0.08 0.07 -0.05 -0.04 1.21 1.11 3hcwA1 ILE 135 HG23 0.04 0.00 -0.08 -0.04 0.93 0.85 3hcwA1 ILE 135 HD13 -0.22 0.01 -0.16 -0.04 0.88 0.47 3hcwA1 LYS 136 H -0.13 0.00 -0.26 -0.55 8.42 7.48 3hcwA1 LYS 136 HA -0.54 0.15 0.55 -0.75 4.32 3.74 3hcwA1 LYS 136 HB2 -0.23 -0.06 0.07 -0.04 1.87 1.61 3hcwA1 LYS 136 HB3 -0.12 0.11 0.07 -0.04 1.79 1.82 3hcwA1 LYS 136 HG2 -0.14 0.03 -0.17 -0.04 1.46 1.13 3hcwA1 LYS 136 HG3 -0.44 0.07 -0.01 -0.04 1.46 1.04 3hcwA1 LYS 136 HD2 0.08 0.08 -0.06 -0.04 1.69 1.75 3hcwA1 LYS 136 HD3 -0.07 -0.04 0.01 -0.04 1.68 1.54 3hcwA1 LYS 136 HE2 -0.00 -0.04 0.03 -0.04 2.99 2.94 3hcwA1 LYS 136 HE3 0.06 0.00 -0.05 -0.04 2.99 2.96 3hcwA1 GLN 137 H -0.10 0.30 -0.23 -0.55 8.47 7.90 3hcwA1 GLN 137 HA -0.06 0.08 0.49 -0.75 4.36 4.11 3hcwA1 GLN 137 HB2 -0.04 -0.06 0.15 -0.04 2.15 2.15 3hcwA1 GLN 137 HB3 -0.03 0.07 -0.07 -0.04 2.02 1.95 3hcwA1 GLN 137 HG2 -0.01 -0.05 -0.04 -0.04 2.40 2.26 3hcwA1 GLN 137 HG3 -0.01 0.00 -0.03 -0.04 2.39 2.31 3hcwA1 GLN 137 HE21 0.02 0.05 -0.00 -0.04 6.97 7.00 3hcwA1 GLN 137 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.66 3hcwA1 MET 138 H -0.11 0.21 -0.36 -0.55 8.47 7.66 3hcwA1 MET 138 HA -0.03 0.06 0.45 -0.75 4.52 4.24 3hcwA1 MET 138 HB2 -0.06 0.04 0.19 -0.04 2.15 2.28 3hcwA1 MET 138 HB3 -0.14 0.11 0.18 -0.04 2.03 2.13 3hcwA1 MET 138 HG2 -0.02 0.05 -0.20 -0.04 2.63 2.42 3hcwA1 MET 138 HG3 0.07 0.01 0.02 -0.04 2.56 2.62 3hcwA1 MET 138 HE3 -0.04 -0.01 0.05 -0.04 2.10 2.06 3hcwA1 LEU 139 H -0.28 0.36 -0.21 -0.55 8.37 7.69 3hcwA1 LEU 139 HA -0.11 0.05 0.27 -0.75 4.35 3.81 3hcwA1 LEU 139 HB2 -0.81 0.06 -0.05 -0.04 1.64 0.80 3hcwA1 LEU 139 HB3 -0.22 0.15 -0.03 -0.04 1.64 1.50 3hcwA1 LEU 139 HG -0.52 0.21 0.09 -0.04 1.64 1.37 3hcwA1 LEU 139 HD13 -0.80 -0.03 -0.09 -0.04 0.93 -0.03 3hcwA1 LEU 139 HD23 -0.74 -0.01 -0.11 -0.04 0.89 -0.01 3hcwA1 ILE 140 H -0.12 0.17 -0.55 -0.55 8.25 7.20 3hcwA1 ILE 140 HA 0.15 0.15 0.59 -0.75 4.18 4.31 3hcwA1 ILE 140 HB -0.00 -0.00 0.14 -0.04 1.89 1.99 3hcwA1 ILE 140 HG12 0.02 0.03 -0.04 -0.04 1.49 1.46 3hcwA1 ILE 140 HG13 -0.08 0.05 -0.08 -0.04 1.21 1.06 3hcwA1 ILE 140 HG23 0.14 -0.01 -0.12 -0.04 0.93 0.89 3hcwA1 ILE 140 HD13 -0.00 -0.05 -0.14 -0.04 0.88 0.64 3hcwA1 ASP 141 H 0.00 0.60 0.00 -0.55 8.40 8.46 3hcwA1 ASP 141 HA 0.05 0.01 0.45 -0.75 4.63 4.38 3hcwA1 ASP 141 HB2 0.02 0.08 0.22 -0.04 2.71 2.98 3hcwA1 ASP 141 HB3 0.03 -0.04 0.02 -0.04 2.70 2.67 3hcwA1 GLU 142 H 0.03 0.47 -0.20 -0.55 8.60 8.36 3hcwA1 GLU 142 HA 0.06 0.16 0.59 -0.75 4.29 4.34 3hcwA1 GLU 142 HB2 0.03 -0.03 0.03 -0.04 2.09 2.08 3hcwA1 GLU 142 HB3 0.04 0.01 0.11 -0.04 1.99 2.11 3hcwA1 GLU 142 HG2 0.07 -0.08 -0.21 -0.04 2.34 2.09 3hcwA1 GLU 142 HG3 0.09 0.02 0.01 -0.04 2.34 2.41 3hcwA1 SER 143 H 0.08 0.25 -0.69 -0.55 8.46 7.56 3hcwA1 SER 143 HA 0.13 0.06 0.24 -0.75 4.49 4.17 3hcwA1 SER 143 HB2 0.07 0.03 -0.31 -0.04 3.95 3.69 3hcwA1 SER 143 HB3 0.08 0.01 0.17 -0.04 3.93 4.15 3hcwA1 MET 144 H 0.12 0.17 -0.24 -0.55 8.47 7.97 3hcwA1 MET 144 HA 0.15 0.21 0.64 -0.75 4.52 4.77 3hcwA1 MET 144 HB2 0.11 -0.17 0.06 -0.04 2.15 2.11 3hcwA1 MET 144 HB3 0.31 0.01 -0.06 -0.04 2.03 2.25 3hcwA1 MET 144 HG2 0.09 0.09 -0.09 -0.04 2.63 2.68 3hcwA1 MET 144 HG3 0.18 -0.16 -0.07 -0.04 2.56 2.46 3hcwA1 MET 144 HE3 0.20 0.00 -0.14 -0.04 2.10 2.12 3hcwA1 PRO 145 HA 0.13 0.04 0.57 -0.51 4.44 4.66 3hcwA1 PRO 145 HB2 0.09 -0.08 0.10 -0.04 2.28 2.35 3hcwA1 PRO 145 HB3 0.06 0.04 0.11 -0.04 2.02 2.19 3hcwA1 PRO 145 HG2 0.08 0.09 0.18 -0.04 2.03 2.34 3hcwA1 PRO 145 HG3 0.09 0.09 0.15 -0.04 2.03 2.31 3hcwA1 PRO 145 HD2 0.14 0.15 0.38 -0.04 3.68 4.31 3hcwA1 PRO 145 HD3 0.12 0.29 0.42 -0.04 3.65 4.44 3hcwA1 PHE 146 H -0.11 0.24 0.24 -0.55 8.34 8.16 3hcwA1 PHE 146 HA 0.07 0.17 0.65 -0.75 4.62 4.76 3hcwA1 PHE 146 HB2 0.00 -0.07 0.04 -0.04 3.15 3.08 3hcwA1 PHE 146 HB3 0.06 0.06 -0.17 -0.04 3.06 2.97 3hcwA1 PHE 146 HD2 -0.13 0.25 -0.33 -0.04 7.28 7.03 3hcwA1 PHE 146 HE2 -0.46 -0.01 -0.21 -0.04 7.38 6.66 3hcwA1 PHE 146 HZ -1.17 -0.07 -0.12 -0.04 7.32 5.92 3hcwA1 ILE 147 H 0.19 0.45 0.37 -0.55 8.25 8.71 3hcwA1 ILE 147 HA -0.02 0.32 0.80 -0.75 4.18 4.53 3hcwA1 ILE 147 HB 0.03 0.02 0.13 -0.04 1.89 2.04 3hcwA1 ILE 147 HG12 -0.01 -0.03 -0.01 -0.04 1.49 1.40 3hcwA1 ILE 147 HG13 -0.01 0.08 0.02 -0.04 1.21 1.26 3hcwA1 ILE 147 HG23 0.00 -0.04 -0.20 -0.04 0.93 0.65 3hcwA1 ILE 147 HD13 -0.02 0.07 -0.14 -0.04 0.88 0.74 3hcwA1 VAL 148 H -0.15 0.65 0.28 -0.55 8.24 8.47 3hcwA1 VAL 148 HA -0.06 0.14 0.96 -0.75 4.13 4.41 3hcwA1 VAL 148 HB -0.97 0.05 0.03 -0.04 2.12 1.18 3hcwA1 VAL 148 HG13 -0.07 -0.03 -0.30 -0.04 0.97 0.53 3hcwA1 VAL 148 HG23 -0.03 -0.01 -0.17 -0.04 0.95 0.70 3hcwA1 ILE 149 H -0.01 0.84 0.22 -0.55 8.25 8.75 3hcwA1 ILE 149 HA 0.05 0.27 1.08 -0.75 4.18 4.83 3hcwA1 ILE 149 HB 0.10 -0.08 0.15 -0.04 1.89 2.02 3hcwA1 ILE 149 HG12 0.03 0.07 -0.05 -0.04 1.49 1.50 3hcwA1 ILE 149 HG13 0.03 0.02 -0.16 -0.04 1.21 1.07 3hcwA1 ILE 149 HG23 0.12 -0.02 -0.07 -0.04 0.93 0.92 3hcwA1 ILE 149 HD13 0.01 -0.03 -0.12 -0.04 0.88 0.70 3hcwA1 GLY 150 H 0.11 0.58 0.11 -0.55 8.43 8.69 3hcwA1 GLY 150 HA2 0.10 -0.09 0.25 -0.51 4.01 3.76 3hcwA1 GLY 150 HA3 0.12 -0.01 0.54 -0.51 4.01 4.16 3hcwA1 LYS 151 H 0.10 -0.02 0.07 -0.55 8.42 8.02 3hcwA1 LYS 151 HA 0.03 0.27 0.63 -0.75 4.32 4.49 3hcwA1 LYS 151 HB2 0.03 -0.15 0.03 -0.04 1.87 1.74 3hcwA1 LYS 151 HB3 0.02 -0.06 -0.03 -0.04 1.79 1.68 3hcwA1 LYS 151 HG2 -0.04 0.21 0.03 -0.04 1.46 1.62 3hcwA1 LYS 151 HG3 -0.00 -0.09 -0.00 -0.04 1.46 1.32 3hcwA1 LYS 151 HD2 -0.03 0.27 -0.07 -0.04 1.69 1.82 3hcwA1 LYS 151 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.57 3hcwA1 LYS 151 HE2 0.00 -0.11 -0.03 -0.04 2.99 2.81 3hcwA1 LYS 151 HE3 0.01 -0.08 -0.08 -0.04 2.99 2.80 3hcwA1 PRO 152 HA -0.53 -0.00 0.54 -0.51 4.44 3.93 3hcwA1 PRO 152 HB2 -0.29 0.01 -0.07 -0.04 2.28 1.89 3hcwA1 PRO 152 HB3 -0.63 0.24 0.08 -0.04 2.02 1.67 3hcwA1 PRO 152 HG2 -0.15 -0.03 0.07 -0.04 2.03 1.88 3hcwA1 PRO 152 HG3 -0.19 0.16 0.04 -0.04 2.03 2.01 3hcwA1 PRO 152 HD2 -0.08 -0.01 0.24 -0.04 3.68 3.78 3hcwA1 PRO 152 HD3 -0.26 0.27 0.18 -0.04 3.65 3.80 3hcwA1 THR 153 H -0.08 0.05 0.18 -0.55 8.28 7.89 3hcwA1 THR 153 HA -0.05 0.25 0.83 -0.75 4.39 4.67 3hcwA1 THR 153 HB 0.00 0.04 -0.18 -0.04 4.32 4.14 3hcwA1 THR 153 HG23 0.04 -0.01 -0.08 -0.04 1.22 1.12 3hcwA1 SER 154 H -0.09 0.18 0.10 -0.55 8.46 8.10 3hcwA1 SER 154 HA -0.02 0.26 0.84 -0.75 4.49 4.82 3hcwA1 SER 154 HB2 0.02 0.01 -0.28 -0.04 3.95 3.65 3hcwA1 SER 154 HB3 0.04 -0.10 -0.02 -0.04 3.93 3.80 3hcwA1 ASP 155 H 0.02 0.18 0.16 -0.55 8.40 8.22 3hcwA1 ASP 155 HA 0.06 0.18 0.59 -0.75 4.63 4.71 3hcwA1 ASP 155 HB2 0.05 -0.03 0.18 -0.04 2.71 2.87 3hcwA1 ASP 155 HB3 0.08 0.07 -0.01 -0.04 2.70 2.80 3hcwA1 ILE 156 H 0.07 0.06 0.00 -0.55 8.25 7.83 3hcwA1 ILE 156 HA 0.10 0.19 0.45 -0.75 4.18 4.17 3hcwA1 ILE 156 HB 0.30 0.11 0.04 -0.04 1.89 2.30 3hcwA1 ILE 156 HG12 0.10 -0.15 0.06 -0.04 1.49 1.47 3hcwA1 ILE 156 HG13 0.20 0.01 -0.14 -0.04 1.21 1.23 3hcwA1 ILE 156 HG23 0.10 0.02 0.03 -0.04 0.93 1.04 3hcwA1 ILE 156 HD13 0.12 0.02 -0.04 -0.04 0.88 0.95 3hcwA1 ASP 157 H 0.05 -0.03 -0.54 -0.55 8.40 7.33 3hcwA1 ASP 157 HA 0.37 0.11 0.38 -0.75 4.63 4.73 3hcwA1 ASP 157 HB2 -0.10 0.08 0.07 -0.04 2.71 2.72 3hcwA1 ASP 157 HB3 -0.15 0.13 0.06 -0.04 2.70 2.70 3hcwA1 HIS 158 H -0.07 0.30 -0.46 -0.55 8.41 7.64 3hcwA1 HIS 158 HA -0.02 0.05 0.49 -0.75 4.63 4.41 3hcwA1 HIS 158 HB2 -0.03 0.11 0.09 -0.04 3.26 3.38 3hcwA1 HIS 158 HB3 -0.04 0.00 0.01 -0.04 3.20 3.13 3hcwA1 HIS 158 HD2 -0.00 0.07 0.16 -0.04 6.97 7.15 3hcwA1 HIS 158 HE1 -0.02 -0.03 -0.03 -0.04 7.75 7.63 3hcwA1 GLN 159 H -0.09 0.41 -0.23 -0.55 8.47 8.01 3hcwA1 GLN 159 HA -0.24 0.08 0.50 -0.75 4.36 3.95 3hcwA1 GLN 159 HB2 -1.26 0.06 0.07 -0.04 2.15 0.98 3hcwA1 GLN 159 HB3 -0.73 0.01 0.08 -0.04 2.02 1.33 3hcwA1 GLN 159 HG2 -0.13 -0.02 0.11 -0.04 2.40 2.33 3hcwA1 GLN 159 HG3 -0.21 -0.03 0.05 -0.04 2.39 2.16 3hcwA1 GLN 159 HE21 -0.10 -0.00 0.00 -0.04 6.97 6.83 3hcwA1 GLN 159 HE22 -0.19 0.04 0.04 -0.04 7.69 7.54 3hcwA1 PHE 160 H -0.01 0.22 -0.36 -0.55 8.34 7.63 3hcwA1 PHE 160 HA -0.17 0.17 0.83 -0.75 4.62 4.69 3hcwA1 PHE 160 HB2 0.00 -0.11 0.03 -0.04 3.15 3.03 3hcwA1 PHE 160 HB3 -0.46 0.06 -0.07 -0.04 3.06 2.55 3hcwA1 PHE 160 HD2 -0.31 -0.01 -0.09 -0.04 7.28 6.83 3hcwA1 PHE 160 HE2 -0.04 -0.00 -0.08 -0.04 7.38 7.22 3hcwA1 PHE 160 HZ 0.07 0.02 -0.04 -0.04 7.32 7.33 3hcwA1 THR 161 H 0.00 0.16 0.19 -0.55 8.28 8.08 3hcwA1 THR 161 HA 0.08 0.24 0.54 -0.75 4.39 4.50 3hcwA1 THR 161 HB -0.01 -0.06 0.18 -0.04 4.32 4.39 3hcwA1 THR 161 HG23 0.02 -0.03 -0.15 -0.04 1.22 1.02 3hcwA1 HIS 162 H 0.19 0.49 0.30 -0.55 8.41 8.84 3hcwA1 HIS 162 HA 0.05 0.20 1.04 -0.75 4.63 5.16 3hcwA1 HIS 162 HB2 0.03 0.08 0.30 -0.04 3.26 3.63 3hcwA1 HIS 162 HB3 0.04 0.11 0.09 -0.04 3.20 3.39 3hcwA1 HIS 162 HD2 0.08 0.71 -0.05 -0.04 6.97 7.65 3hcwA1 HIS 162 HE1 0.05 -0.12 -0.24 -0.04 7.75 7.40 3hcwA1 ILE 163 H 0.07 0.62 0.43 -0.55 8.25 8.82 3hcwA1 ILE 163 HA 0.06 0.21 1.04 -0.75 4.18 4.74 3hcwA1 ILE 163 HB 0.03 -0.04 0.14 -0.04 1.89 1.99 3hcwA1 ILE 163 HG12 0.01 -0.04 -0.21 -0.04 1.49 1.21 3hcwA1 ILE 163 HG13 0.03 0.08 -0.09 -0.04 1.21 1.19 3hcwA1 ILE 163 HG23 0.03 -0.00 -0.08 -0.04 0.93 0.84 3hcwA1 ILE 163 HD13 0.01 -0.01 -0.25 -0.04 0.88 0.59 3hcwA1 ASP 164 H 0.06 0.76 0.37 -0.55 8.40 9.04 3hcwA1 ASP 164 HA 0.08 0.03 0.84 -0.75 4.63 4.82 3hcwA1 ASP 164 HB2 0.08 0.22 -0.32 -0.04 2.71 2.65 3hcwA1 ASP 164 HB3 0.05 0.04 -0.09 -0.04 2.70 2.65 3hcwA1 ASN 165 H 0.05 0.04 0.15 -0.55 8.53 8.22 3hcwA1 ASN 165 HA 0.04 0.35 0.81 -0.75 4.76 5.21 3hcwA1 ASN 165 HB2 0.04 -0.13 -0.07 -0.04 2.88 2.68 3hcwA1 ASN 165 HB3 0.05 0.00 0.01 -0.04 2.79 2.81 3hcwA1 ASN 165 HD21 0.06 0.37 -0.03 -0.04 7.03 7.39 3hcwA1 ASN 165 HD22 0.05 0.37 0.01 -0.04 7.74 8.13 3hcwA1 ASP 166 H 0.04 0.29 0.04 -0.55 8.40 8.22 3hcwA1 ASP 166 HA 0.02 0.16 0.77 -0.75 4.63 4.82 3hcwA1 ASP 166 HB2 0.02 0.14 0.05 -0.04 2.71 2.89 3hcwA1 ASP 166 HB3 0.03 -0.01 0.19 -0.04 2.70 2.86 3hcwA1 ASN 167 H 0.01 0.30 0.04 -0.55 8.53 8.34 3hcwA1 ASN 167 HA 0.02 0.08 0.23 -0.75 4.76 4.33 3hcwA1 ASN 167 HB2 -0.03 0.06 0.07 -0.04 2.88 2.93 3hcwA1 ASN 167 HB3 -0.09 0.04 -0.04 -0.04 2.79 2.66 3hcwA1 ASN 167 HD21 -0.05 -0.01 0.00 -0.04 7.03 6.94 3hcwA1 ASN 167 HD22 -0.02 0.05 0.01 -0.04 7.74 7.73 3hcwA1 ILE 168 H 0.01 0.09 -0.10 -0.55 8.25 7.69 3hcwA1 ILE 168 HA 0.01 0.25 0.65 -0.75 4.18 4.33 3hcwA1 ILE 168 HB 0.01 -0.02 0.07 -0.04 1.89 1.91 3hcwA1 ILE 168 HG12 -0.02 0.23 0.12 -0.04 1.49 1.79 3hcwA1 ILE 168 HG13 -0.01 -0.17 0.05 -0.04 1.21 1.04 3hcwA1 ILE 168 HG23 0.01 0.03 -0.12 -0.04 0.93 0.81 3hcwA1 ILE 168 HD13 -0.01 0.03 -0.00 -0.04 0.88 0.86 3hcwA1 LEU 169 H 0.03 0.07 -0.22 -0.55 8.37 7.71 3hcwA1 LEU 169 HA 0.04 0.13 0.30 -0.75 4.35 4.07 3hcwA1 LEU 169 HB2 0.03 0.03 0.06 -0.04 1.64 1.72 3hcwA1 LEU 169 HB3 0.04 0.02 0.10 -0.04 1.64 1.76 3hcwA1 LEU 169 HG 0.04 -0.01 -0.13 -0.04 1.64 1.49 3hcwA1 LEU 169 HD13 0.03 0.01 -0.00 -0.04 0.93 0.93 3hcwA1 LEU 169 HD23 0.03 0.02 -0.01 -0.04 0.89 0.89 3hcwA1 ALA 170 H 0.08 0.49 -0.15 -0.55 8.40 8.27 3hcwA1 ALA 170 HA 0.10 0.05 0.29 -0.75 4.34 4.03 3hcwA1 ALA 170 HB3 0.19 0.00 0.03 -0.04 1.41 1.59 3hcwA1 SER 171 H 0.20 0.38 -0.32 -0.55 8.46 8.17 3hcwA1 SER 171 HA 0.47 0.00 0.38 -0.75 4.49 4.58 3hcwA1 SER 171 HB2 0.31 0.00 0.01 -0.04 3.95 4.23 3hcwA1 SER 171 HB3 0.34 0.00 0.14 -0.04 3.93 4.38 3hcwA1 GLU 172 H 0.10 0.62 -0.11 -0.55 8.60 8.66 3hcwA1 GLU 172 HA 0.06 0.13 0.41 -0.75 4.29 4.14 3hcwA1 GLU 172 HB2 0.05 0.01 0.15 -0.04 2.09 2.26 3hcwA1 GLU 172 HB3 0.05 0.02 -0.04 -0.04 1.99 1.97 3hcwA1 GLU 172 HG2 0.03 0.10 0.11 -0.04 2.34 2.53 3hcwA1 GLU 172 HG3 0.04 -0.07 0.11 -0.04 2.34 2.38 3hcwA1 ASN 173 H 0.07 0.71 -0.12 -0.55 8.53 8.64 3hcwA1 ASN 173 HA 0.03 0.07 0.46 -0.75 4.76 4.57 3hcwA1 ASN 173 HB2 0.04 0.09 0.12 -0.04 2.88 3.09 3hcwA1 ASN 173 HB3 0.01 -0.06 -0.04 -0.04 2.79 2.66 3hcwA1 ASN 173 HD21 0.03 -0.02 -0.09 -0.04 7.03 6.90 3hcwA1 ASN 173 HD22 0.03 -0.11 -0.12 -0.04 7.74 7.51 3hcwA1 LEU 174 H 0.05 0.39 -0.18 -0.55 8.37 8.08 3hcwA1 LEU 174 HA -0.01 0.03 0.40 -0.75 4.35 4.02 3hcwA1 LEU 174 HB2 -0.19 -0.05 0.03 -0.04 1.64 1.39 3hcwA1 LEU 174 HB3 -0.04 0.05 0.08 -0.04 1.64 1.69 3hcwA1 LEU 174 HG -0.07 0.07 -0.24 -0.04 1.64 1.36 3hcwA1 LEU 174 HD13 -0.19 -0.03 -0.14 -0.04 0.93 0.53 3hcwA1 LEU 174 HD23 -0.58 -0.02 -0.20 -0.04 0.89 0.05 3hcwA1 THR 175 H 0.10 0.75 -0.05 -0.55 8.28 8.53 3hcwA1 THR 175 HA 0.10 0.01 0.26 -0.75 4.39 4.01 3hcwA1 THR 175 HB 0.02 0.05 0.07 -0.04 4.32 4.42 3hcwA1 THR 175 HG23 -0.14 0.03 -0.07 -0.04 1.22 1.01 3hcwA1 ARG 176 H 0.00 0.58 -0.21 -0.55 8.46 8.28 3hcwA1 ARG 176 HA -0.21 0.05 0.40 -0.75 4.34 3.82 3hcwA1 ARG 176 HB2 0.01 0.18 0.19 -0.04 1.90 2.23 3hcwA1 ARG 176 HB3 -0.02 -0.01 -0.07 -0.04 1.80 1.66 3hcwA1 ARG 176 HG2 -0.00 -0.03 0.02 -0.04 1.67 1.63 3hcwA1 ARG 176 HG3 0.05 -0.05 -0.02 -0.04 1.67 1.61 3hcwA1 ARG 176 HD2 -0.30 -0.02 0.04 -0.04 3.22 2.90 3hcwA1 ARG 176 HD3 -0.04 0.03 -0.02 -0.04 3.22 3.15 3hcwA1 HIS 177 H 0.08 0.41 -0.26 -0.55 8.41 8.08 3hcwA1 HIS 177 HA -0.06 0.02 0.34 -0.75 4.63 4.18 3hcwA1 HIS 177 HB2 -0.04 -0.04 0.08 -0.04 3.26 3.23 3hcwA1 HIS 177 HB3 -0.05 0.11 0.15 -0.04 3.20 3.37 3hcwA1 HIS 177 HD2 -0.05 -0.02 -0.16 -0.04 6.97 6.70 3hcwA1 HIS 177 HE1 -0.02 0.03 -0.06 -0.04 7.75 7.65 3hcwA1 VAL 178 H -0.03 0.39 -0.22 -0.55 8.24 7.84 3hcwA1 VAL 178 HA -0.28 0.10 0.42 -0.75 4.13 3.61 3hcwA1 VAL 178 HB -0.04 0.03 -0.05 -0.04 2.12 2.01 3hcwA1 VAL 178 HG13 0.04 0.02 -0.11 -0.04 0.97 0.87 3hcwA1 VAL 178 HG23 0.01 0.02 -0.09 -0.04 0.95 0.85 3hcwA1 ILE 179 H -0.16 0.35 -0.30 -0.55 8.25 7.59 3hcwA1 ILE 179 HA -0.14 0.00 0.40 -0.75 4.18 3.69 3hcwA1 ILE 179 HB -0.40 0.10 0.15 -0.04 1.89 1.70 3hcwA1 ILE 179 HG12 -0.14 -0.00 -0.08 -0.04 1.49 1.22 3hcwA1 ILE 179 HG13 -0.16 0.11 -0.02 -0.04 1.21 1.10 3hcwA1 ILE 179 HG23 -0.50 0.00 -0.07 -0.04 0.93 0.32 3hcwA1 ILE 179 HD13 -0.26 -0.03 -0.18 -0.04 0.88 0.37 3hcwA1 GLU 180 H -0.19 0.48 -0.13 -0.55 8.60 8.22 3hcwA1 GLU 180 HA -0.11 0.01 0.39 -0.75 4.29 3.83 3hcwA1 GLU 180 HB2 -0.12 0.14 0.12 -0.04 2.09 2.19 3hcwA1 GLU 180 HB3 -0.06 -0.05 0.03 -0.04 1.99 1.87 3hcwA1 GLU 180 HG2 -0.05 -0.04 0.01 -0.04 2.34 2.23 3hcwA1 GLU 180 HG3 -0.13 0.14 0.00 -0.04 2.34 2.31 3hcwA1 GLN 181 H -0.20 0.26 -0.52 -0.55 8.47 7.47 3hcwA1 GLN 181 HA -0.09 0.02 0.66 -0.75 4.36 4.19 3hcwA1 GLN 181 HB2 -0.14 0.13 0.02 -0.04 2.15 2.11 3hcwA1 GLN 181 HB3 -0.09 -0.07 0.10 -0.04 2.02 1.92 3hcwA1 GLN 181 HG2 -0.50 0.14 0.09 -0.04 2.40 2.08 3hcwA1 GLN 181 HG3 -0.22 0.23 0.13 -0.04 2.39 2.48 3hcwA1 GLN 181 HE21 -0.02 -0.09 0.02 -0.04 6.97 6.84 3hcwA1 GLN 181 HE22 -0.05 0.01 0.13 -0.04 7.69 7.74 3hcwA1 GLY 182 H -0.09 0.27 -0.36 -0.55 8.43 7.70 3hcwA1 GLY 182 HA2 -0.04 0.02 0.36 -0.51 4.01 3.84 3hcwA1 GLY 182 HA3 -0.03 0.09 0.72 -0.51 4.01 4.28 3hcwA1 VAL 183 H -0.04 0.23 0.20 -0.55 8.24 8.08 3hcwA1 VAL 183 HA -0.01 0.18 0.78 -0.75 4.13 4.32 3hcwA1 VAL 183 HB 0.01 0.02 -0.14 -0.04 2.12 1.97 3hcwA1 VAL 183 HG13 -0.01 0.00 -0.38 -0.04 0.97 0.54 3hcwA1 VAL 183 HG23 -0.04 -0.02 -0.25 -0.04 0.95 0.60 3hcwA1 ASP 184 H 0.01 0.69 0.37 -0.55 8.40 8.93 3hcwA1 ASP 184 HA 0.02 0.18 0.97 -0.75 4.63 5.04 3hcwA1 ASP 184 HB2 0.02 -0.00 0.22 -0.04 2.71 2.91 3hcwA1 ASP 184 HB3 0.02 -0.04 0.12 -0.04 2.70 2.76 3hcwA1 GLU 185 H 0.04 0.46 0.32 -0.55 8.60 8.87 3hcwA1 GLU 185 HA 0.07 0.35 0.99 -0.75 4.29 4.95 3hcwA1 GLU 185 HB2 0.04 -0.05 -0.14 -0.04 2.09 1.90 3hcwA1 GLU 185 HB3 0.06 -0.03 -0.05 -0.04 1.99 1.92 3hcwA1 GLU 185 HG2 0.08 0.13 -0.11 -0.04 2.34 2.39 3hcwA1 GLU 185 HG3 0.04 -0.05 -0.10 -0.04 2.34 2.20 3hcwA1 LEU 186 H 0.16 0.63 0.38 -0.55 8.37 9.00 3hcwA1 LEU 186 HA 0.18 0.21 1.06 -0.75 4.35 5.04 3hcwA1 LEU 186 HB2 0.19 -0.02 0.03 -0.04 1.64 1.79 3hcwA1 LEU 186 HB3 0.46 -0.06 -0.04 -0.04 1.64 1.96 3hcwA1 LEU 186 HG 0.05 0.03 -0.41 -0.04 1.64 1.27 3hcwA1 LEU 186 HD13 -0.17 -0.00 -0.15 -0.04 0.93 0.57 3hcwA1 LEU 186 HD23 0.09 0.00 -0.14 -0.04 0.89 0.81 3hcwA1 ILE 187 H 0.21 0.62 0.36 -0.55 8.25 8.88 3hcwA1 ILE 187 HA 0.22 0.19 0.99 -0.75 4.18 4.82 3hcwA1 ILE 187 HB 0.06 -0.01 0.17 -0.04 1.89 2.07 3hcwA1 ILE 187 HG12 0.08 -0.01 -0.11 -0.04 1.49 1.41 3hcwA1 ILE 187 HG13 0.12 -0.03 -0.59 -0.04 1.21 0.68 3hcwA1 ILE 187 HG23 0.02 -0.02 -0.19 -0.04 0.93 0.69 3hcwA1 ILE 187 HD13 0.06 0.01 -0.16 -0.04 0.88 0.75 3hcwA1 PHE 188 H 0.05 0.64 0.35 -0.55 8.34 8.82 3hcwA1 PHE 188 HA -0.35 0.30 1.10 -0.75 4.62 4.91 3hcwA1 PHE 188 HB2 -2.10 0.02 0.02 -0.04 3.15 1.05 3hcwA1 PHE 188 HB3 -0.47 -0.07 0.13 -0.04 3.06 2.61 3hcwA1 PHE 188 HD2 -0.47 -0.01 -0.26 -0.04 7.28 6.50 3hcwA1 PHE 188 HE2 0.06 -0.07 -0.16 -0.04 7.38 7.17 3hcwA1 PHE 188 HZ -0.12 -0.09 -0.16 -0.04 7.32 6.92 3hcwA1 ILE 189 H -0.59 0.84 0.42 -0.55 8.25 8.36 3hcwA1 ILE 189 HA -0.08 0.30 1.11 -0.75 4.18 4.76 3hcwA1 ILE 189 HB -0.15 -0.10 0.10 -0.04 1.89 1.70 3hcwA1 ILE 189 HG12 -0.08 0.05 -0.21 -0.04 1.49 1.20 3hcwA1 ILE 189 HG13 -0.11 0.04 -0.27 -0.04 1.21 0.83 3hcwA1 ILE 189 HG23 -0.08 -0.01 -0.11 -0.04 0.93 0.70 3hcwA1 ILE 189 HD13 -0.04 0.00 -0.13 -0.04 0.88 0.67 3hcwA1 THR 190 H -0.00 0.82 0.45 -0.55 8.28 9.01 3hcwA1 THR 190 HA 0.03 0.01 1.04 -0.75 4.39 4.70 3hcwA1 THR 190 HB 0.35 0.01 -0.13 -0.04 4.32 4.52 3hcwA1 THR 190 HG23 0.07 0.04 -0.13 -0.04 1.22 1.16 3hcwA1 GLU 191 H 0.06 0.08 0.24 -0.55 8.60 8.43 3hcwA1 GLU 191 HA 0.04 0.41 1.01 -0.75 4.29 4.99 3hcwA1 GLU 191 HB2 0.06 -0.10 0.16 -0.04 2.09 2.16 3hcwA1 GLU 191 HB3 0.09 0.14 0.05 -0.04 1.99 2.23 3hcwA1 GLU 191 HG2 0.04 0.02 0.11 -0.04 2.34 2.46 3hcwA1 GLU 191 HG3 0.02 -0.01 -0.05 -0.04 2.34 2.25 3hcwA1 LYS 192 H 0.06 0.14 0.17 -0.55 8.42 8.23 3hcwA1 LYS 192 HA 0.03 0.13 0.42 -0.75 4.32 4.15 3hcwA1 LYS 192 HB2 0.03 -0.01 -0.01 -0.04 1.87 1.84 3hcwA1 LYS 192 HB3 0.01 0.01 0.09 -0.04 1.79 1.86 3hcwA1 LYS 192 HG2 0.04 0.03 -0.08 -0.04 1.46 1.41 3hcwA1 LYS 192 HG3 0.04 -0.06 -0.00 -0.04 1.46 1.40 3hcwA1 LYS 192 HD2 0.03 0.01 -0.04 -0.04 1.69 1.65 3hcwA1 LYS 192 HD3 0.03 0.05 -0.08 -0.04 1.68 1.64 3hcwA1 LYS 192 HE2 0.06 -0.11 -0.46 -0.04 2.99 2.44 3hcwA1 LYS 192 HE3 0.06 -0.05 -0.07 -0.04 2.99 2.89 3hcwA1 GLY 193 H -0.05 0.11 0.10 -0.55 8.43 8.03 3hcwA1 GLY 193 HA2 -0.29 0.01 0.42 -0.51 4.01 3.64 3hcwA1 GLY 193 HA3 -0.43 0.16 0.80 -0.51 4.01 4.04 3hcwA1 ASN 194 H -0.40 0.18 0.09 -0.55 8.53 7.85 3hcwA1 ASN 194 HA -0.11 0.21 0.67 -0.75 4.76 4.77 3hcwA1 ASN 194 HB2 -0.16 0.01 0.20 -0.04 2.88 2.89 3hcwA1 ASN 194 HB3 -0.08 0.04 0.18 -0.04 2.79 2.88 3hcwA1 ASN 194 HD21 -0.07 0.05 0.02 -0.04 7.03 6.99 3hcwA1 ASN 194 HD22 -0.09 0.03 0.05 -0.04 7.74 7.70 3hcwA1 PHE 195 H -0.11 0.42 -0.47 -0.55 8.34 7.63 3hcwA1 PHE 195 HA 0.03 0.17 0.55 -0.75 4.62 4.61 3hcwA1 PHE 195 HB2 -0.01 0.03 0.11 -0.04 3.15 3.24 3hcwA1 PHE 195 HB3 0.00 -0.12 0.10 -0.04 3.06 3.01 3hcwA1 PHE 195 HD2 0.02 0.11 0.00 -0.04 7.28 7.37 3hcwA1 PHE 195 HE2 -0.10 0.09 0.02 -0.04 7.38 7.34 3hcwA1 PHE 195 HZ -0.11 0.03 -0.01 -0.04 7.32 7.19 3hcwA1 GLU 196 H 0.19 0.39 0.31 -0.55 8.60 8.94 3hcwA1 GLU 196 HA 0.04 0.00 0.41 -0.75 4.29 3.99 3hcwA1 GLU 196 HB2 0.10 0.00 0.16 -0.04 2.09 2.31 3hcwA1 GLU 196 HB3 0.05 0.00 0.02 -0.04 1.99 2.01 3hcwA1 GLU 196 HG2 0.04 0.00 -0.06 -0.04 2.34 2.28 3hcwA1 GLU 196 HG3 0.02 0.00 0.02 -0.04 2.34 2.35 3hcwA1 VAL 197 H 0.08 0.14 -0.11 -0.55 8.24 7.80 3hcwA1 VAL 197 HA -0.05 0.08 0.47 -0.75 4.13 3.88 3hcwA1 VAL 197 HB -0.08 0.05 0.12 -0.04 2.12 2.17 3hcwA1 VAL 197 HG13 -0.07 -0.00 0.08 -0.04 0.97 0.93 3hcwA1 VAL 197 HG23 -0.19 0.02 -0.07 -0.04 0.95 0.67 3hcwA1 SER 198 H 0.06 0.08 -0.20 -0.55 8.46 7.85 3hcwA1 SER 198 HA -0.00 0.04 0.48 -0.75 4.49 4.25 3hcwA1 SER 198 HB2 0.10 -0.06 0.14 -0.04 3.95 4.09 3hcwA1 SER 198 HB3 0.09 0.23 0.18 -0.04 3.93 4.39 3hcwA1 LYS 199 H 0.01 0.38 -0.10 -0.55 8.42 8.16 3hcwA1 LYS 199 HA -0.04 0.07 0.33 -0.75 4.32 3.92 3hcwA1 LYS 199 HB2 -0.00 -0.01 0.12 -0.04 1.87 1.93 3hcwA1 LYS 199 HB3 -0.02 0.04 -0.04 -0.04 1.79 1.74 3hcwA1 LYS 199 HG2 -0.01 0.03 -0.02 -0.04 1.46 1.41 3hcwA1 LYS 199 HG3 0.00 0.07 -0.09 -0.04 1.46 1.41 3hcwA1 LYS 199 HD2 0.01 -0.08 -0.10 -0.04 1.69 1.47 3hcwA1 LYS 199 HD3 -0.01 0.04 -0.04 -0.04 1.68 1.64 3hcwA1 LYS 199 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.94 3hcwA1 LYS 199 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 3hcwA1 ASP 200 H -0.04 0.56 -0.14 -0.55 8.40 8.23 3hcwA1 ASP 200 HA -0.04 0.07 0.46 -0.75 4.63 4.37 3hcwA1 ASP 200 HB2 -0.05 0.08 0.15 -0.04 2.71 2.85 3hcwA1 ASP 200 HB3 -0.04 -0.22 -0.18 -0.04 2.70 2.23 3hcwA1 ARG 201 H -0.13 0.56 -0.12 -0.55 8.46 8.22 3hcwA1 ARG 201 HA -0.10 0.08 0.50 -0.75 4.34 4.08 3hcwA1 ARG 201 HB2 -0.19 0.06 0.15 -0.04 1.90 1.88 3hcwA1 ARG 201 HB3 -0.18 -0.02 0.01 -0.04 1.80 1.57 3hcwA1 ARG 201 HG2 -0.46 0.01 0.07 -0.04 1.67 1.25 3hcwA1 ARG 201 HG3 -0.29 0.01 0.07 -0.04 1.67 1.43 3hcwA1 ARG 201 HD2 -0.56 0.00 0.01 -0.04 3.22 2.63 3hcwA1 ARG 201 HD3 -2.44 0.02 0.03 -0.04 3.22 0.78 3hcwA1 ILE 202 H -0.29 0.64 -0.04 -0.55 8.25 8.02 3hcwA1 ILE 202 HA -0.80 0.04 0.54 -0.75 4.18 3.19 3hcwA1 ILE 202 HB -0.17 0.08 0.11 -0.04 1.89 1.87 3hcwA1 ILE 202 HG12 -0.52 -0.01 -0.04 -0.04 1.49 0.88 3hcwA1 ILE 202 HG13 -0.47 -0.02 0.03 -0.04 1.21 0.71 3hcwA1 ILE 202 HG23 -0.09 0.00 -0.14 -0.04 0.93 0.66 3hcwA1 ILE 202 HD13 -0.03 -0.02 -0.12 -0.04 0.88 0.67 3hcwA1 GLN 203 H -0.11 0.57 -0.16 -0.55 8.47 8.22 3hcwA1 GLN 203 HA -0.05 0.04 0.35 -0.75 4.36 3.95 3hcwA1 GLN 203 HB2 -0.04 0.07 0.13 -0.04 2.15 2.27 3hcwA1 GLN 203 HB3 -0.04 0.04 0.16 -0.04 2.02 2.14 3hcwA1 GLN 203 HG2 -0.02 -0.02 -0.02 -0.04 2.40 2.30 3hcwA1 GLN 203 HG3 -0.02 -0.02 -0.19 -0.04 2.39 2.12 3hcwA1 GLN 203 HE21 -0.01 0.05 -0.03 -0.04 6.97 6.94 3hcwA1 GLN 203 HE22 -0.02 -0.06 0.01 -0.04 7.69 7.58 3hcwA1 GLY 204 H -0.04 0.44 -0.16 -0.55 8.43 8.12 3hcwA1 GLY 204 HA2 0.00 0.04 0.42 -0.51 4.01 3.96 3hcwA1 GLY 204 HA3 0.03 0.05 0.35 -0.51 4.01 3.94 3hcwA1 PHE 205 H 0.04 0.38 -0.34 -0.55 8.34 7.87 3hcwA1 PHE 205 HA -0.03 0.03 0.38 -0.75 4.62 4.24 3hcwA1 PHE 205 HB2 -0.05 -0.03 0.05 -0.04 3.15 3.08 3hcwA1 PHE 205 HB3 -0.37 0.14 0.21 -0.04 3.06 3.00 3hcwA1 PHE 205 HD2 -0.05 -0.00 -0.12 -0.04 7.28 7.07 3hcwA1 PHE 205 HE2 0.10 0.03 -0.21 -0.04 7.38 7.26 3hcwA1 PHE 205 HZ 0.16 0.01 -0.45 -0.04 7.32 7.00 3hcwA1 GLU 206 H -0.06 0.64 -0.02 -0.55 8.60 8.62 3hcwA1 GLU 206 HA -0.91 0.05 0.34 -0.75 4.29 3.02 3hcwA1 GLU 206 HB2 -0.08 0.06 0.06 -0.04 2.09 2.09 3hcwA1 GLU 206 HB3 -0.09 -0.00 -0.06 -0.04 1.99 1.80 3hcwA1 GLU 206 HG2 -0.12 -0.00 -0.05 -0.04 2.34 2.13 3hcwA1 GLU 206 HG3 0.03 0.08 -0.02 -0.04 2.34 2.39 3hcwA1 THR 207 H -0.10 0.39 -0.36 -0.55 8.28 7.65 3hcwA1 THR 207 HA -0.05 0.07 0.51 -0.75 4.39 4.17 3hcwA1 THR 207 HB -0.02 0.03 0.11 -0.04 4.32 4.40 3hcwA1 THR 207 HG23 -0.00 -0.01 -0.10 -0.04 1.22 1.07 3hcwA1 VAL 208 H -0.09 0.42 -0.11 -0.55 8.24 7.91 3hcwA1 VAL 208 HA 0.10 0.05 0.42 -0.75 4.13 3.95 3hcwA1 VAL 208 HB -0.07 0.05 0.10 -0.04 2.12 2.16 3hcwA1 VAL 208 HG13 -0.04 0.00 -0.21 -0.04 0.97 0.68 3hcwA1 VAL 208 HG23 0.04 0.03 0.08 -0.04 0.95 1.06 3hcwA1 ALA 209 H -0.33 0.49 -0.18 -0.55 8.40 7.84 3hcwA1 ALA 209 HA -0.10 0.07 0.34 -0.75 4.34 3.89 3hcwA1 ALA 209 HB3 -0.59 0.01 -0.04 -0.04 1.41 0.76 3hcwA1 SER 210 H -0.10 0.42 -0.29 -0.55 8.46 7.94 3hcwA1 SER 210 HA 0.09 0.09 0.56 -0.75 4.49 4.48 3hcwA1 SER 210 HB2 0.05 -0.05 0.05 -0.04 3.95 3.95 3hcwA1 SER 210 HB3 0.11 -0.02 0.10 -0.04 3.93 4.08 3hcwA1 GLN 211 H 0.02 0.54 -0.12 -0.55 8.47 8.37 3hcwA1 GLN 211 HA -0.06 -0.00 0.42 -0.75 4.36 3.96 3hcwA1 GLN 211 HB2 0.00 0.02 0.13 -0.04 2.15 2.26 3hcwA1 GLN 211 HB3 0.14 0.08 0.15 -0.04 2.02 2.34 3hcwA1 GLN 211 HG2 -0.07 -0.07 -0.02 -0.04 2.40 2.19 3hcwA1 GLN 211 HG3 -0.44 0.04 -0.10 -0.04 2.39 1.86 3hcwA1 GLN 211 HE21 -0.10 -0.04 0.04 -0.04 6.97 6.82 3hcwA1 GLN 211 HE22 -0.19 0.06 0.14 -0.04 7.69 7.66 3hcwA1 PHE 212 H 0.24 0.36 -0.39 -0.55 8.34 8.00 3hcwA1 PHE 212 HA -0.01 0.14 0.78 -0.75 4.62 4.78 3hcwA1 PHE 212 HB2 -0.03 0.06 0.04 -0.04 3.15 3.17 3hcwA1 PHE 212 HB3 -0.02 0.01 0.12 -0.04 3.06 3.13 3hcwA1 PHE 212 HD2 -0.02 0.14 -0.00 -0.04 7.28 7.35 3hcwA1 PHE 212 HE2 -0.01 -0.05 -0.04 -0.04 7.38 7.23 3hcwA1 PHE 212 HZ -0.01 -0.05 -0.04 -0.04 7.32 7.18 3hcwA1 ASN 213 H 0.06 0.33 -0.56 -0.55 8.53 7.81 3hcwA1 ASN 213 HA 0.05 0.02 0.37 -0.75 4.76 4.44 3hcwA1 ASN 213 HB2 0.01 -0.01 -0.09 -0.04 2.88 2.75 3hcwA1 ASN 213 HB3 0.03 0.06 0.10 -0.04 2.79 2.94 3hcwA1 ASN 213 HD21 0.01 -0.09 0.02 -0.04 7.03 6.93 3hcwA1 ASN 213 HD22 0.02 0.09 0.07 -0.04 7.74 7.88 3hcwA1 LEU 214 H 0.10 0.62 0.03 -0.55 8.37 8.57 3hcwA1 LEU 214 HA 0.06 0.18 0.90 -0.75 4.35 4.74 3hcwA1 LEU 214 HB2 0.06 -0.04 0.01 -0.04 1.64 1.63 3hcwA1 LEU 214 HB3 0.06 -0.03 -0.13 -0.04 1.64 1.51 3hcwA1 LEU 214 HG 0.04 0.26 0.03 -0.04 1.64 1.93 3hcwA1 LEU 214 HD13 0.08 0.02 -0.08 -0.04 0.93 0.91 3hcwA1 LEU 214 HD23 -0.01 -0.02 -0.18 -0.04 0.89 0.63 3hcwA1 ASP 215 H 0.06 0.30 0.26 -0.55 8.40 8.47 3hcwA1 ASP 215 HA 0.00 0.06 0.69 -0.75 4.63 4.63 3hcwA1 ASP 215 HB2 0.04 0.04 0.17 -0.04 2.71 2.92 3hcwA1 ASP 215 HB3 0.01 -0.03 0.04 -0.04 2.70 2.68 3hcwA1 TYR 216 H -0.18 0.25 0.25 -0.55 8.29 8.06 3hcwA1 TYR 216 HA 0.12 0.30 0.82 -0.75 4.56 5.05 3hcwA1 TYR 216 HB2 0.29 -0.03 -0.00 -0.04 3.06 3.27 3hcwA1 TYR 216 HB3 -0.03 0.06 -0.26 -0.04 2.98 2.70 3hcwA1 TYR 216 HD2 0.12 0.12 -0.31 -0.04 7.15 7.04 3hcwA1 TYR 216 HE2 0.04 -0.01 -0.09 -0.04 6.85 6.74 3hcwA1 GLN 217 H 0.35 0.53 0.38 -0.55 8.47 9.18 3hcwA1 GLN 217 HA 0.11 0.12 0.69 -0.75 4.36 4.53 3hcwA1 GLN 217 HB2 0.06 0.01 0.08 -0.04 2.15 2.27 3hcwA1 GLN 217 HB3 0.05 0.07 -0.07 -0.04 2.02 2.03 3hcwA1 GLN 217 HG2 0.12 0.08 0.02 -0.04 2.40 2.59 3hcwA1 GLN 217 HG3 0.10 -0.09 -0.16 -0.04 2.39 2.19 3hcwA1 GLN 217 HE21 0.04 0.01 -0.08 -0.04 6.97 6.91 3hcwA1 GLN 217 HE22 0.03 0.01 -0.15 -0.04 7.69 7.54 3hcwA1 ILE 218 H 0.12 0.22 0.18 -0.55 8.25 8.22 3hcwA1 ILE 218 HA 0.12 0.24 0.99 -0.75 4.18 4.78 3hcwA1 ILE 218 HB 0.08 -0.01 0.09 -0.04 1.89 2.01 3hcwA1 ILE 218 HG12 0.28 -0.00 -0.13 -0.04 1.49 1.60 3hcwA1 ILE 218 HG13 0.13 -0.01 -0.05 -0.04 1.21 1.24 3hcwA1 ILE 218 HG23 0.07 -0.02 -0.14 -0.04 0.93 0.79 3hcwA1 ILE 218 HD13 0.17 0.02 -0.12 -0.04 0.88 0.92 3hcwA1 ILE 219 H 0.01 0.75 0.35 -0.55 8.25 8.82 3hcwA1 ILE 219 HA -0.14 0.18 0.93 -0.75 4.18 4.39 3hcwA1 ILE 219 HB -0.14 -0.04 0.10 -0.04 1.89 1.77 3hcwA1 ILE 219 HG12 -0.15 0.06 -0.05 -0.04 1.49 1.31 3hcwA1 ILE 219 HG13 -0.04 -0.05 -0.39 -0.04 1.21 0.68 3hcwA1 ILE 219 HG23 -0.64 -0.01 -0.20 -0.04 0.93 0.03 3hcwA1 ILE 219 HD13 -0.05 0.01 -0.12 -0.04 0.88 0.67 3hcwA1 GLU 220 H -0.12 0.24 0.10 -0.55 8.60 8.28 3hcwA1 GLU 220 HA -0.03 0.17 0.89 -0.75 4.29 4.56 3hcwA1 GLU 220 HB2 -0.00 0.01 -0.04 -0.04 2.09 2.02 3hcwA1 GLU 220 HB3 -0.00 0.01 0.05 -0.04 1.99 2.01 3hcwA1 GLU 220 HG2 0.02 -0.04 -0.28 -0.04 2.34 2.00 3hcwA1 GLU 220 HG3 0.02 0.02 -0.27 -0.04 2.34 2.07 3hcwA1 THR 221 H -0.01 0.66 0.33 -0.55 8.28 8.71 3hcwA1 THR 221 HA 0.12 0.14 0.90 -0.75 4.39 4.80 3hcwA1 THR 221 HB -0.12 0.05 -0.29 -0.04 4.32 3.93 3hcwA1 THR 221 HG23 -0.01 0.00 -0.15 -0.04 1.22 1.02 3hcwA1 SER 222 H 0.11 0.15 0.17 -0.55 8.46 8.35 3hcwA1 SER 222 HA 0.05 0.09 0.87 -0.75 4.49 4.75 3hcwA1 SER 222 HB2 0.04 -0.03 0.16 -0.04 3.95 4.07 3hcwA1 SER 222 HB3 0.05 0.08 0.15 -0.04 3.93 4.16 3hcwA1 ASN 223 H 0.03 0.13 0.12 -0.55 8.53 8.26 3hcwA1 ASN 223 HA 0.03 0.18 0.44 -0.75 4.76 4.65 3hcwA1 ASN 223 HB2 0.02 0.06 0.14 -0.04 2.88 3.05 3hcwA1 ASN 223 HB3 0.02 -0.02 0.09 -0.04 2.79 2.84 3hcwA1 ASN 223 HD21 0.01 0.00 -0.01 -0.04 7.03 7.00 3hcwA1 ASN 223 HD22 0.02 0.01 -0.00 -0.04 7.74 7.73 3hcwA1 GLU 224 H 0.03 0.01 -0.59 -0.55 8.60 7.50 3hcwA1 GLU 224 HA 0.01 0.09 0.46 -0.75 4.29 4.10 3hcwA1 GLU 224 HB2 0.02 -0.07 0.09 -0.04 2.09 2.09 3hcwA1 GLU 224 HB3 0.01 0.03 0.06 -0.04 1.99 2.04 3hcwA1 GLU 224 HG2 0.01 0.08 0.02 -0.04 2.34 2.41 3hcwA1 GLU 224 HG3 0.02 -0.13 0.01 -0.04 2.34 2.20 3hcwA1 ARG 225 H 0.01 0.20 0.22 -0.55 8.46 8.33 3hcwA1 ARG 225 HA 0.01 0.12 0.41 -0.75 4.34 4.12 3hcwA1 ARG 225 HB2 -0.00 0.07 0.17 -0.04 1.90 2.10 3hcwA1 ARG 225 HB3 -0.00 -0.10 0.17 -0.04 1.80 1.83 3hcwA1 ARG 225 HG2 -0.00 0.03 -0.07 -0.04 1.67 1.58 3hcwA1 ARG 225 HG3 -0.00 -0.01 -0.15 -0.04 1.67 1.46 3hcwA1 ARG 225 HD2 -0.00 -0.01 0.04 -0.04 3.22 3.20 3hcwA1 ARG 225 HD3 -0.00 0.02 0.01 -0.04 3.22 3.21 3hcwA1 GLU 226 H -0.01 0.09 -0.09 -0.55 8.60 8.05 3hcwA1 GLU 226 HA -0.02 0.13 0.39 -0.75 4.29 4.04 3hcwA1 GLU 226 HB2 -0.01 0.04 0.09 -0.04 2.09 2.16 3hcwA1 GLU 226 HB3 -0.02 -0.08 0.04 -0.04 1.99 1.90 3hcwA1 GLU 226 HG2 -0.04 0.01 -0.15 -0.04 2.34 2.12 3hcwA1 GLU 226 HG3 -0.02 0.06 0.02 -0.04 2.34 2.35 3hcwA1 VAL 227 H -0.01 0.04 -0.34 -0.55 8.24 7.39 3hcwA1 VAL 227 HA -0.10 0.09 0.37 -0.75 4.13 3.73 3hcwA1 VAL 227 HB 0.05 0.09 0.12 -0.04 2.12 2.34 3hcwA1 VAL 227 HG13 0.06 -0.01 0.01 -0.04 0.97 0.99 3hcwA1 VAL 227 HG23 -0.01 -0.02 0.03 -0.04 0.95 0.91 3hcwA1 ILE 228 H 0.04 0.58 -0.03 -0.55 8.25 8.29 3hcwA1 ILE 228 HA 0.20 0.01 0.39 -0.75 4.18 4.02 3hcwA1 ILE 228 HB 0.03 0.08 0.04 -0.04 1.89 2.00 3hcwA1 ILE 228 HG12 0.05 0.17 -0.11 -0.04 1.49 1.56 3hcwA1 ILE 228 HG13 0.03 -0.03 -0.23 -0.04 1.21 0.93 3hcwA1 ILE 228 HG23 0.03 -0.01 -0.17 -0.04 0.93 0.75 3hcwA1 ILE 228 HD13 0.05 -0.03 -0.11 -0.04 0.88 0.75 3hcwA1 LEU 229 H 0.01 0.66 -0.08 -0.55 8.37 8.40 3hcwA1 LEU 229 HA -0.00 0.01 0.36 -0.75 4.35 3.96 3hcwA1 LEU 229 HB2 -0.01 0.00 0.09 -0.04 1.64 1.68 3hcwA1 LEU 229 HB3 -0.02 0.09 0.15 -0.04 1.64 1.81 3hcwA1 LEU 229 HG -0.03 0.00 -0.21 -0.04 1.64 1.37 3hcwA1 LEU 229 HD13 -0.04 -0.00 -0.00 -0.04 0.93 0.84 3hcwA1 LEU 229 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.78 3hcwA1 ASN 230 H -0.07 0.45 -0.22 -0.55 8.53 8.15 3hcwA1 ASN 230 HA -0.06 0.03 0.43 -0.75 4.76 4.40 3hcwA1 ASN 230 HB2 -0.11 -0.00 0.12 -0.04 2.88 2.84 3hcwA1 ASN 230 HB3 -0.26 0.10 0.18 -0.04 2.79 2.77 3hcwA1 ASN 230 HD21 -0.22 -0.02 -0.07 -0.04 7.03 6.68 3hcwA1 ASN 230 HD22 -0.59 0.02 -0.08 -0.04 7.74 7.05 3hcwA1 TYR 231 H -0.07 0.42 -0.09 -0.55 8.29 8.00 3hcwA1 TYR 231 HA 0.01 0.03 0.49 -0.75 4.56 4.34 3hcwA1 TYR 231 HB2 0.00 0.12 0.17 -0.04 3.06 3.30 3hcwA1 TYR 231 HB3 0.01 -0.04 -0.03 -0.04 2.98 2.88 3hcwA1 TYR 231 HD2 0.01 -0.00 -0.02 -0.04 7.15 7.09 3hcwA1 TYR 231 HE2 0.01 -0.08 0.03 -0.04 6.85 6.77 3hcwA1 MET 232 H 0.09 0.54 -0.12 -0.55 8.47 8.43 3hcwA1 MET 232 HA 0.07 0.06 0.49 -0.75 4.52 4.39 3hcwA1 MET 232 HB2 0.01 0.05 -0.01 -0.04 2.15 2.17 3hcwA1 MET 232 HB3 0.01 0.02 -0.07 -0.04 2.03 1.95 3hcwA1 MET 232 HG2 0.05 0.04 -0.07 -0.04 2.63 2.62 3hcwA1 MET 232 HG3 0.01 -0.02 -0.10 -0.04 2.56 2.41 3hcwA1 MET 232 HE3 0.05 -0.02 -0.26 -0.04 2.10 1.83 3hcwA1 GLN 233 H 0.01 0.62 -0.09 -0.55 8.47 8.47 3hcwA1 GLN 233 HA 0.00 0.04 0.53 -0.75 4.36 4.18 3hcwA1 GLN 233 HB2 -0.01 0.10 0.22 -0.04 2.15 2.42 3hcwA1 GLN 233 HB3 0.01 -0.04 -0.03 -0.04 2.02 1.93 3hcwA1 GLN 233 HG2 -0.03 -0.02 0.04 -0.04 2.40 2.35 3hcwA1 GLN 233 HG3 -0.05 0.04 0.04 -0.04 2.39 2.39 3hcwA1 GLN 233 HE21 -0.02 -0.05 -0.05 -0.04 6.97 6.81 3hcwA1 GLN 233 HE22 -0.04 0.03 -0.03 -0.04 7.69 7.61 3hcwA1 ASN 234 H 0.05 0.47 -0.16 -0.55 8.53 8.34 3hcwA1 ASN 234 HA 0.05 0.02 0.46 -0.75 4.76 4.54 3hcwA1 ASN 234 HB2 0.09 0.18 0.16 -0.04 2.88 3.28 3hcwA1 ASN 234 HB3 0.08 -0.03 -0.04 -0.04 2.79 2.75 3hcwA1 ASN 234 HD21 -0.00 -0.08 0.02 -0.04 7.03 6.92 3hcwA1 ASN 234 HD22 0.01 0.35 0.12 -0.04 7.74 8.17 3hcwA1 LEU 235 H 0.08 0.30 -0.54 -0.55 8.37 7.67 3hcwA1 LEU 235 HA 0.06 0.11 0.65 -0.75 4.35 4.41 3hcwA1 LEU 235 HB2 0.07 0.11 0.04 -0.04 1.64 1.82 3hcwA1 LEU 235 HB3 0.06 -0.06 0.04 -0.04 1.64 1.64 3hcwA1 LEU 235 HG 0.08 0.09 -0.08 -0.04 1.64 1.70 3hcwA1 LEU 235 HD13 0.05 -0.02 -0.10 -0.04 0.93 0.82 3hcwA1 LEU 235 HD23 0.05 0.00 -0.09 -0.04 0.89 0.82 3hcwA1 HIS 236 H 0.15 0.37 -0.29 -0.55 8.41 8.09 3hcwA1 HIS 236 HA 0.01 0.03 0.21 -0.75 4.63 4.13 3hcwA1 HIS 236 HB2 0.01 0.06 0.22 -0.04 3.26 3.51 3hcwA1 HIS 236 HB3 0.01 0.02 0.15 -0.04 3.20 3.34 3hcwA1 HIS 236 HD2 -0.00 -0.05 -0.03 -0.04 6.97 6.85 3hcwA1 HIS 236 HE1 -0.01 -0.03 -0.01 -0.04 7.75 7.65 3hcwA1 THR 237 H 0.01 0.16 -0.16 -0.55 8.28 7.74 3hcwA1 THR 237 HA -0.18 0.10 0.40 -0.75 4.39 3.95 3hcwA1 THR 237 HB -0.02 0.00 0.03 -0.04 4.32 4.29 3hcwA1 THR 237 HG23 -0.05 0.00 -0.05 -0.04 1.22 1.09 3hcwA1 ARG 238 H 0.01 0.17 -0.15 -0.55 8.46 7.94 3hcwA1 ARG 238 HA -0.00 0.06 0.57 -0.75 4.34 4.21 3hcwA1 ARG 238 HB2 0.02 -0.05 0.09 -0.04 1.90 1.92 3hcwA1 ARG 238 HB3 0.03 0.08 0.07 -0.04 1.80 1.94 3hcwA1 ARG 238 HG2 0.02 0.03 -0.09 -0.04 1.67 1.59 3hcwA1 ARG 238 HG3 0.01 -0.01 0.08 -0.04 1.67 1.72 3hcwA1 ARG 238 HD2 0.02 -0.02 -0.00 -0.04 3.22 3.17 3hcwA1 ARG 238 HD3 0.03 -0.01 -0.03 -0.04 3.22 3.16 3hcwA1 LEU 239 H 0.04 0.64 -0.09 -0.55 8.37 8.41 3hcwA1 LEU 239 HA 0.03 0.07 0.35 -0.75 4.35 4.05 3hcwA1 LEU 239 HB2 0.09 0.10 -0.06 -0.04 1.64 1.73 3hcwA1 LEU 239 HB3 0.06 -0.05 -0.05 -0.04 1.64 1.56 3hcwA1 LEU 239 HG 0.06 0.15 -0.11 -0.04 1.64 1.69 3hcwA1 LEU 239 HD13 0.06 -0.02 -0.15 -0.04 0.93 0.78 3hcwA1 LEU 239 HD23 0.04 -0.02 -0.13 -0.04 0.89 0.74 3hcwA1 LYS 240 H -0.02 0.16 -0.66 -0.55 8.42 7.35 3hcwA1 LYS 240 HA -0.00 0.00 0.75 -0.75 4.32 4.31 3hcwA1 LYS 240 HB2 -0.13 0.19 0.08 -0.04 1.87 1.97 3hcwA1 LYS 240 HB3 -0.09 -0.04 0.02 -0.04 1.79 1.63 3hcwA1 LYS 240 HG2 -0.08 -0.08 0.04 -0.04 1.46 1.30 3hcwA1 LYS 240 HG3 -0.02 -0.03 0.14 -0.04 1.46 1.50 3hcwA1 LYS 240 HD2 0.04 -0.00 -0.04 -0.04 1.69 1.65 3hcwA1 LYS 240 HD3 0.05 0.00 -0.07 -0.04 1.68 1.62 3hcwA1 LYS 240 HE2 0.10 0.00 -0.05 -0.04 2.99 3.01 3hcwA1 LYS 240 HE3 0.03 -0.10 0.02 -0.04 2.99 2.91 3hcwA1 ASP 241 H -0.01 0.35 -0.21 -0.55 8.40 7.98 3hcwA1 ASP 241 HA -0.02 0.06 0.68 -0.75 4.63 4.60 3hcwA1 ASP 241 HB2 -0.01 0.05 0.25 -0.04 2.71 2.95 3hcwA1 ASP 241 HB3 -0.00 0.06 0.24 -0.04 2.70 2.96 3hcwA1 PRO 242 HA -0.00 0.22 0.40 -0.51 4.44 4.55 3hcwA1 PRO 242 HB2 -0.00 -0.03 -0.01 -0.04 2.28 2.20 3hcwA1 PRO 242 HB3 -0.00 0.03 0.11 -0.04 2.02 2.12 3hcwA1 PRO 242 HG2 -0.01 -0.04 0.12 -0.04 2.03 2.06 3hcwA1 PRO 242 HG3 -0.01 0.12 0.14 -0.04 2.03 2.25 3hcwA1 PRO 242 HD2 -0.01 -0.03 0.25 -0.04 3.68 3.85 3hcwA1 PRO 242 HD3 -0.02 0.26 0.44 -0.04 3.65 4.30 3hcwA1 ASN 243 H -0.00 0.04 -0.15 -0.55 8.53 7.87 3hcwA1 ASN 243 HA 0.00 0.14 0.62 -0.75 4.76 4.76 3hcwA1 ASN 243 HB2 -0.00 -0.05 0.08 -0.04 2.88 2.87 3hcwA1 ASN 243 HB3 0.00 0.01 -0.06 -0.04 2.79 2.70 3hcwA1 ASN 243 HD21 -0.00 -0.01 0.01 -0.04 7.03 6.99 3hcwA1 ASN 243 HD22 -0.00 -0.02 0.02 -0.04 7.74 7.70 3hcwA1 ILE 244 H 0.00 0.31 -0.36 -0.55 8.25 7.66 3hcwA1 ILE 244 HA 0.01 0.11 0.98 -0.75 4.18 4.52 3hcwA1 ILE 244 HB 0.01 0.10 0.11 -0.04 1.89 2.08 3hcwA1 ILE 244 HG12 0.01 -0.03 -0.04 -0.04 1.49 1.38 3hcwA1 ILE 244 HG13 0.01 0.09 -0.15 -0.04 1.21 1.12 3hcwA1 ILE 244 HG23 0.02 -0.03 -0.19 -0.04 0.93 0.69 3hcwA1 ILE 244 HD13 0.00 -0.04 -0.09 -0.04 0.88 0.71 3hcwA1 LYS 245 H 0.01 0.10 0.13 -0.55 8.42 8.11 3hcwA1 LYS 245 HA 0.01 0.28 0.78 -0.75 4.32 4.64 3hcwA1 LYS 245 HB2 0.00 -0.25 0.18 -0.04 1.87 1.77 3hcwA1 LYS 245 HB3 -0.00 0.19 0.13 -0.04 1.79 2.07 3hcwA1 LYS 245 HG2 0.00 0.10 -0.15 -0.04 1.46 1.37 3hcwA1 LYS 245 HG3 0.00 -0.05 -0.02 -0.04 1.46 1.35 3hcwA1 LYS 245 HD2 -0.01 0.11 0.02 -0.04 1.69 1.78 3hcwA1 LYS 245 HD3 -0.00 -0.04 -0.01 -0.04 1.68 1.58 3hcwA1 LYS 245 HE2 -0.01 -0.02 -0.26 -0.04 2.99 2.67 3hcwA1 LYS 245 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.96 3hcwA1 GLN 246 H 0.02 0.39 0.32 -0.55 8.47 8.65 3hcwA1 GLN 246 HA 0.04 0.30 1.20 -0.75 4.36 5.14 3hcwA1 GLN 246 HB2 0.03 0.16 0.07 -0.04 2.15 2.37 3hcwA1 GLN 246 HB3 0.05 -0.08 -0.05 -0.04 2.02 1.89 3hcwA1 GLN 246 HG2 0.06 -0.06 -0.14 -0.04 2.40 2.22 3hcwA1 GLN 246 HG3 0.04 -0.04 -0.32 -0.04 2.39 2.02 3hcwA1 GLN 246 HE21 0.04 -0.07 -0.20 -0.04 6.97 6.69 3hcwA1 GLN 246 HE22 0.05 -0.06 -0.17 -0.04 7.69 7.47 3hcwA1 ALA 247 H 0.07 0.42 0.35 -0.55 8.40 8.68 3hcwA1 ALA 247 HA 0.04 0.31 0.89 -0.75 4.34 4.82 3hcwA1 ALA 247 HB3 0.05 -0.00 -0.06 -0.04 1.41 1.36 3hcwA1 ILE 248 H 0.05 0.82 0.35 -0.55 8.25 8.92 3hcwA1 ILE 248 HA 0.03 0.20 1.07 -0.75 4.18 4.72 3hcwA1 ILE 248 HB 0.03 0.02 0.12 -0.04 1.89 2.02 3hcwA1 ILE 248 HG12 0.02 -0.02 -0.08 -0.04 1.49 1.37 3hcwA1 ILE 248 HG13 0.04 -0.00 -0.31 -0.04 1.21 0.89 3hcwA1 ILE 248 HG23 -0.01 -0.04 -0.22 -0.04 0.93 0.62 3hcwA1 ILE 248 HD13 0.01 0.00 -0.13 -0.04 0.88 0.72 3hcwA1 ILE 249 H -0.07 0.87 0.38 -0.55 8.25 8.88 3hcwA1 ILE 249 HA -0.11 0.37 1.09 -0.75 4.18 4.78 3hcwA1 ILE 249 HB -0.08 0.02 0.10 -0.04 1.89 1.89 3hcwA1 ILE 249 HG12 -0.03 -0.04 -0.17 -0.04 1.49 1.21 3hcwA1 ILE 249 HG13 0.05 0.02 -0.46 -0.04 1.21 0.78 3hcwA1 ILE 249 HG23 -0.12 -0.05 -0.25 -0.04 0.93 0.48 3hcwA1 ILE 249 HD13 0.27 0.00 -0.19 -0.04 0.88 0.92 3hcwA1 SER 250 H -0.19 0.51 0.36 -0.55 8.46 8.59 3hcwA1 SER 250 HA -0.39 0.26 1.11 -0.75 4.49 4.72 3hcwA1 SER 250 HB2 0.04 -0.06 0.07 -0.04 3.95 3.97 3hcwA1 SER 250 HB3 -0.01 -0.11 0.05 -0.04 3.93 3.81 3hcwA1 LEU 251 H -0.30 0.69 0.35 -0.55 8.37 8.55 3hcwA1 LEU 251 HA 0.01 0.06 0.43 -0.75 4.35 4.10 3hcwA1 LEU 251 HB2 0.05 0.12 0.31 -0.04 1.64 2.08 3hcwA1 LEU 251 HB3 -0.03 -0.06 0.20 -0.04 1.64 1.71 3hcwA1 LEU 251 HG -0.07 -0.04 -0.17 -0.04 1.64 1.33 3hcwA1 LEU 251 HD13 0.02 -0.00 0.02 -0.04 0.93 0.92 3hcwA1 LEU 251 HD23 0.02 -0.03 0.09 -0.04 0.89 0.93 3hcwA1 ASP 252 H 0.00 0.25 -0.15 -0.55 8.40 7.95 3hcwA1 ASP 252 HA 0.05 0.19 0.78 -0.75 4.63 4.89 3hcwA1 ASP 252 HB2 -0.07 0.13 -0.21 -0.04 2.71 2.52 3hcwA1 ASP 252 HB3 -0.02 -0.06 -0.02 -0.04 2.70 2.56 3hcwA1 ALA 253 H 0.03 0.35 0.27 -0.55 8.40 8.50 3hcwA1 ALA 253 HA 0.05 0.09 0.32 -0.75 4.34 4.05 3hcwA1 ALA 253 HB3 0.03 0.04 0.08 -0.04 1.41 1.52 3hcwA1 MET 254 H 0.04 0.04 -0.11 -0.55 8.47 7.90 3hcwA1 MET 254 HA 0.04 0.16 0.45 -0.75 4.52 4.42 3hcwA1 MET 254 HB2 0.05 -0.05 0.15 -0.04 2.15 2.26 3hcwA1 MET 254 HB3 0.04 -0.04 0.07 -0.04 2.03 2.06 3hcwA1 MET 254 HG2 0.05 0.20 0.10 -0.04 2.63 2.94 3hcwA1 MET 254 HG3 0.03 -0.01 -0.01 -0.04 2.56 2.52 3hcwA1 MET 254 HE3 0.06 0.01 -0.01 -0.04 2.10 2.11 3hcwA1 LEU 255 H 0.03 0.03 -0.14 -0.55 8.37 7.75 3hcwA1 LEU 255 HA 0.02 0.10 0.53 -0.75 4.35 4.24 3hcwA1 LEU 255 HB2 0.01 -0.04 0.05 -0.04 1.64 1.62 3hcwA1 LEU 255 HB3 0.01 0.01 0.10 -0.04 1.64 1.73 3hcwA1 LEU 255 HG -0.00 0.05 -0.28 -0.04 1.64 1.37 3hcwA1 LEU 255 HD13 0.01 0.01 -0.11 -0.04 0.93 0.79 3hcwA1 LEU 255 HD23 -0.02 -0.01 -0.21 -0.04 0.89 0.62 3hcwA1 HIS 256 H 0.11 0.43 -0.11 -0.55 8.41 8.30 3hcwA1 HIS 256 HA -0.04 0.03 0.36 -0.75 4.63 4.23 3hcwA1 HIS 256 HB2 -0.04 -0.04 0.01 -0.04 3.26 3.15 3hcwA1 HIS 256 HB3 -0.02 0.11 0.04 -0.04 3.20 3.29 3hcwA1 HIS 256 HD2 -0.03 0.02 -0.19 -0.04 6.97 6.72 3hcwA1 HIS 256 HE1 -0.05 0.12 0.01 -0.04 7.75 7.78 3hcwA1 LEU 257 H 0.06 0.41 -0.28 -0.55 8.37 8.01 3hcwA1 LEU 257 HA -0.04 0.08 0.43 -0.75 4.35 4.06 3hcwA1 LEU 257 HB2 0.01 0.09 0.12 -0.04 1.64 1.82 3hcwA1 LEU 257 HB3 -0.01 0.01 0.02 -0.04 1.64 1.62 3hcwA1 LEU 257 HG 0.05 0.13 0.02 -0.04 1.64 1.80 3hcwA1 LEU 257 HD13 0.02 -0.03 -0.04 -0.04 0.93 0.83 3hcwA1 LEU 257 HD23 0.01 0.02 -0.05 -0.04 0.89 0.83 3hcwA1 ALA 258 H -0.01 0.29 -0.21 -0.55 8.40 7.93 3hcwA1 ALA 258 HA -0.02 0.06 0.55 -0.75 4.34 4.17 3hcwA1 ALA 258 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 3hcwA1 ILE 259 H -0.06 0.37 -0.16 -0.55 8.25 7.84 3hcwA1 ILE 259 HA -0.04 0.00 0.39 -0.75 4.18 3.78 3hcwA1 ILE 259 HB -0.26 0.18 0.11 -0.04 1.89 1.88 3hcwA1 ILE 259 HG12 -0.05 0.24 -0.01 -0.04 1.49 1.64 3hcwA1 ILE 259 HG13 -0.04 -0.07 -0.10 -0.04 1.21 0.96 3hcwA1 ILE 259 HG23 -0.07 0.00 -0.13 -0.04 0.93 0.69 3hcwA1 ILE 259 HD13 -0.02 -0.02 -0.11 -0.04 0.88 0.69 3hcwA1 LEU 260 H -0.19 0.50 -0.10 -0.55 8.37 8.04 3hcwA1 LEU 260 HA -0.09 0.07 0.35 -0.75 4.35 3.92 3hcwA1 LEU 260 HB2 -0.09 0.02 0.11 -0.04 1.64 1.64 3hcwA1 LEU 260 HB3 -0.05 0.19 0.09 -0.04 1.64 1.83 3hcwA1 LEU 260 HG -0.43 0.19 0.05 -0.04 1.64 1.41 3hcwA1 LEU 260 HD13 -0.02 -0.02 -0.12 -0.04 0.93 0.73 3hcwA1 LEU 260 HD23 -0.19 0.00 -0.05 -0.04 0.89 0.61 3hcwA1 SER 261 H -0.05 0.30 -0.40 -0.55 8.46 7.76 3hcwA1 SER 261 HA -0.01 0.06 0.43 -0.75 4.49 4.22 3hcwA1 SER 261 HB2 -0.04 0.08 0.17 -0.04 3.95 4.12 3hcwA1 SER 261 HB3 -0.02 0.10 0.17 -0.04 3.93 4.15 3hcwA1 VAL 262 H -0.01 0.42 -0.13 -0.55 8.24 7.98 3hcwA1 VAL 262 HA 0.01 0.02 0.48 -0.75 4.13 3.88 3hcwA1 VAL 262 HB -0.01 0.12 0.13 -0.04 2.12 2.31 3hcwA1 VAL 262 HG13 -0.01 -0.00 -0.20 -0.04 0.97 0.72 3hcwA1 VAL 262 HG23 0.00 -0.02 0.01 -0.04 0.95 0.90 3hcwA1 LEU 263 H -0.01 0.61 -0.09 -0.55 8.37 8.34 3hcwA1 LEU 263 HA -0.02 -0.02 0.35 -0.75 4.35 3.92 3hcwA1 LEU 263 HB2 -0.02 0.03 0.13 -0.04 1.64 1.74 3hcwA1 LEU 263 HB3 0.00 0.19 -0.02 -0.04 1.64 1.77 3hcwA1 LEU 263 HG -0.00 0.06 -0.05 -0.04 1.64 1.61 3hcwA1 LEU 263 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.78 3hcwA1 LEU 263 HD23 -0.04 -0.02 -0.17 -0.04 0.89 0.62 3hcwA1 TYR 264 H 0.12 0.49 -0.27 -0.55 8.29 8.08 3hcwA1 TYR 264 HA -0.02 0.04 0.47 -0.75 4.56 4.30 3hcwA1 TYR 264 HB2 -0.03 0.11 0.15 -0.04 3.06 3.26 3hcwA1 TYR 264 HB3 -0.03 0.10 0.16 -0.04 2.98 3.17 3hcwA1 TYR 264 HD2 -0.02 0.03 -0.10 -0.04 7.15 7.02 3hcwA1 TYR 264 HE2 -0.01 -0.02 -0.02 -0.04 6.85 6.76 3hcwA1 GLU 265 H 0.10 0.40 -0.15 -0.55 8.60 8.41 3hcwA1 GLU 265 HA 0.06 0.00 0.34 -0.75 4.29 3.94 3hcwA1 GLU 265 HB2 0.05 0.01 0.16 -0.04 2.09 2.27 3hcwA1 GLU 265 HB3 0.00 0.11 0.18 -0.04 1.99 2.24 3hcwA1 GLU 265 HG2 -0.02 0.01 -0.07 -0.04 2.34 2.22 3hcwA1 GLU 265 HG3 0.02 -0.01 0.09 -0.04 2.34 2.39 3hcwA1 LEU 266 H -0.05 0.34 -0.38 -0.55 8.37 7.73 3hcwA1 LEU 266 HA -0.15 0.10 0.58 -0.75 4.35 4.12 3hcwA1 LEU 266 HB2 -0.13 0.03 0.00 -0.04 1.64 1.51 3hcwA1 LEU 266 HB3 -0.44 -0.02 0.07 -0.04 1.64 1.20 3hcwA1 LEU 266 HG -0.10 0.06 -0.08 -0.04 1.64 1.48 3hcwA1 LEU 266 HD13 -0.15 -0.02 -0.20 -0.04 0.93 0.53 3hcwA1 LEU 266 HD23 -0.24 -0.00 -0.07 -0.04 0.89 0.53 3hcwA1 ASN 267 H -0.11 0.41 -0.50 -0.55 8.53 7.78 3hcwA1 ASN 267 HA -0.16 0.06 0.26 -0.75 4.76 4.16 3hcwA1 ASN 267 HB2 -0.08 -0.00 -0.12 -0.04 2.88 2.63 3hcwA1 ASN 267 HB3 -0.01 0.08 0.14 -0.04 2.79 2.96 3hcwA1 ASN 267 HD21 -0.05 -0.05 0.04 -0.04 7.03 6.94 3hcwA1 ASN 267 HD22 -0.02 0.01 0.06 -0.04 7.74 7.75 3hcwA1 ILE 268 H -0.04 0.47 -0.18 -0.55 8.25 7.95 3hcwA1 ILE 268 HA 0.03 0.11 0.69 -0.75 4.18 4.26 3hcwA1 ILE 268 HB 0.01 -0.07 0.12 -0.04 1.89 1.90 3hcwA1 ILE 268 HG12 0.16 0.08 -0.15 -0.04 1.49 1.54 3hcwA1 ILE 268 HG13 0.01 0.05 -0.30 -0.04 1.21 0.93 3hcwA1 ILE 268 HG23 0.04 0.01 -0.17 -0.04 0.93 0.76 3hcwA1 ILE 268 HD13 0.04 -0.04 -0.10 -0.04 0.88 0.75 3hcwA1 GLU 269 H -0.00 0.20 0.10 -0.55 8.60 8.35 3hcwA1 GLU 269 HA -0.01 0.16 0.42 -0.75 4.29 4.10 3hcwA1 GLU 269 HB2 -0.01 0.01 -0.01 -0.04 2.09 2.04 3hcwA1 GLU 269 HB3 -0.04 0.06 -0.06 -0.04 1.99 1.91 3hcwA1 GLU 269 HG2 -0.01 0.00 0.12 -0.04 2.34 2.41 3hcwA1 GLU 269 HG3 -0.01 -0.08 -0.07 -0.04 2.34 2.15 3hcwA1 ILE 270 H 0.01 0.25 0.18 -0.55 8.25 8.14 3hcwA1 ILE 270 HA 0.01 0.34 0.78 -0.75 4.18 4.55 3hcwA1 ILE 270 HB 0.02 -0.03 0.15 -0.04 1.89 1.99 3hcwA1 ILE 270 HG12 0.01 0.08 -0.19 -0.04 1.49 1.35 3hcwA1 ILE 270 HG13 0.01 -0.01 -0.14 -0.04 1.21 1.03 3hcwA1 ILE 270 HG23 0.03 0.05 0.07 -0.04 0.93 1.04 3hcwA1 ILE 270 HD13 0.00 -0.01 -0.00 -0.04 0.88 0.82 3hcwA1 PRO 271 HA 0.01 0.32 0.42 -0.51 4.44 4.68 3hcwA1 PRO 271 HB2 0.01 0.02 -0.14 -0.04 2.28 2.12 3hcwA1 PRO 271 HB3 0.01 0.03 0.00 -0.04 2.02 2.02 3hcwA1 PRO 271 HG2 0.01 -0.09 0.00 -0.04 2.03 1.91 3hcwA1 PRO 271 HG3 0.01 0.42 0.15 -0.04 2.03 2.56 3hcwA1 PRO 271 HD2 0.01 0.03 0.39 -0.04 3.68 4.06 3hcwA1 PRO 271 HD3 0.01 0.08 0.11 -0.04 3.65 3.81 3hcwA1 LYS 272 H 0.01 0.05 -0.29 -0.55 8.42 7.63 3hcwA1 LYS 272 HA 0.00 0.03 0.24 -0.75 4.32 3.84 3hcwA1 LYS 272 HB2 0.00 -0.05 0.01 -0.04 1.87 1.79 3hcwA1 LYS 272 HB3 -0.00 -0.06 -0.03 -0.04 1.79 1.66 3hcwA1 LYS 272 HG2 -0.00 0.11 -0.25 -0.04 1.46 1.27 3hcwA1 LYS 272 HG3 -0.00 -0.03 -0.00 -0.04 1.46 1.38 3hcwA1 LYS 272 HD2 -0.00 -0.04 -0.03 -0.04 1.69 1.58 3hcwA1 LYS 272 HD3 -0.00 -0.01 -0.04 -0.04 1.68 1.59 3hcwA1 LYS 272 HE2 -0.00 0.05 -0.03 -0.04 2.99 2.96 3hcwA1 LYS 272 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.91 3hcwA1 ASP 273 H 0.01 0.67 0.09 -0.55 8.40 8.62 3hcwA1 ASP 273 HA 0.01 0.13 0.71 -0.75 4.63 4.73 3hcwA1 ASP 273 HB2 0.01 -0.05 0.12 -0.04 2.71 2.75 3hcwA1 ASP 273 HB3 0.02 0.32 0.11 -0.04 2.70 3.11 3hcwA1 VAL 274 H 0.01 0.25 -0.01 -0.55 8.24 7.95 3hcwA1 VAL 274 HA 0.02 0.00 0.84 -0.75 4.13 4.23 3hcwA1 VAL 274 HB 0.03 0.00 -0.13 -0.04 2.12 1.98 3hcwA1 VAL 274 HG13 0.03 -0.04 -0.20 -0.04 0.97 0.72 3hcwA1 VAL 274 HG23 0.02 -0.05 -0.23 -0.04 0.95 0.65 3hcwA1 MET 275 H 0.02 0.67 0.41 -0.55 8.47 9.02 3hcwA1 MET 275 HA 0.02 0.20 1.00 -0.75 4.52 4.98 3hcwA1 MET 275 HB2 0.01 -0.04 0.21 -0.04 2.15 2.28 3hcwA1 MET 275 HB3 0.01 -0.03 0.20 -0.04 2.03 2.18 3hcwA1 MET 275 HG2 0.00 -0.00 -0.02 -0.04 2.63 2.57 3hcwA1 MET 275 HG3 -0.00 0.09 -0.03 -0.04 2.56 2.58 3hcwA1 MET 275 HE3 -0.05 0.01 -0.08 -0.04 2.10 1.93 3hcwA1 THR 276 H 0.04 0.55 0.33 -0.55 8.28 8.65 3hcwA1 THR 276 HA 0.07 0.29 1.11 -0.75 4.39 5.12 3hcwA1 THR 276 HB 0.29 -0.07 0.08 -0.04 4.32 4.58 3hcwA1 THR 276 HG23 0.02 0.01 -0.24 -0.04 1.22 0.97 3hcwA1 ALA 277 H 0.03 0.58 0.41 -0.55 8.40 8.88 3hcwA1 ALA 277 HA -0.15 0.20 0.56 -0.75 4.34 4.19 3hcwA1 ALA 277 HB3 -0.08 0.00 -0.09 -0.04 1.41 1.20 3hcwA1 THR 278 H -0.34 0.43 0.32 -0.55 8.28 8.15 3hcwA1 THR 278 HA -0.33 0.26 0.68 -0.75 4.39 4.23 3hcwA1 THR 278 HB -1.05 0.10 -0.20 -0.04 4.32 3.13 3hcwA1 THR 278 HG23 -0.30 0.00 -0.22 -0.04 1.22 0.66 3hcwA1 PHE 279 H 0.10 0.17 0.02 -0.55 8.34 8.07 3hcwA1 PHE 279 HA -0.05 0.08 1.04 -0.75 4.62 4.94 3hcwA1 PHE 279 HB2 -0.06 0.22 0.10 -0.04 3.15 3.37 3hcwA1 PHE 279 HB3 -0.04 -0.13 0.12 -0.04 3.06 2.97 3hcwA1 PHE 279 HD2 -0.03 0.06 -0.04 -0.04 7.28 7.22 3hcwA1 PHE 279 HE2 0.11 -0.03 -0.27 -0.04 7.38 7.15 3hcwA1 PHE 279 HZ 0.19 -0.00 -0.05 -0.04 7.32 7.41 3hcwA1 ASN 280 H 0.16 0.19 0.25 -0.55 8.53 8.59 3hcwA1 ASN 280 HA 0.05 0.05 0.24 -0.75 4.76 4.35 3hcwA1 ASN 280 HB2 0.11 0.00 0.01 -0.04 2.88 2.96 3hcwA1 ASN 280 HB3 0.10 -0.00 0.19 -0.04 2.79 3.04 3hcwA1 ASN 280 HD21 -0.01 -0.14 0.13 -0.04 7.03 6.97 3hcwA1 ASN 280 HD22 0.04 -0.02 -0.38 -0.04 7.74 7.33 3hcwA1 ASP 281 H 0.02 0.25 0.03 -0.55 8.40 8.16 3hcwA1 ASP 281 HA 0.00 0.04 0.17 -0.75 4.63 4.09 3hcwA1 ASP 281 HB2 -0.02 -0.00 -0.20 -0.04 2.71 2.45 3hcwA1 ASP 281 HB3 0.01 -0.08 0.07 -0.04 2.70 2.66 3hcwA1 SER 282 H 0.03 0.12 0.24 -0.55 8.46 8.30 3hcwA1 SER 282 HA 0.06 0.21 0.40 -0.75 4.49 4.41 3hcwA1 SER 282 HB2 0.08 0.02 0.25 -0.04 3.95 4.25 3hcwA1 SER 282 HB3 0.06 0.12 0.01 -0.04 3.93 4.08 3hcwA1 TYR 283 H 0.18 0.23 0.16 -0.55 8.29 8.31 3hcwA1 TYR 283 HA 0.00 0.15 0.47 -0.75 4.56 4.43 3hcwA1 TYR 283 HB2 0.01 0.03 0.14 -0.04 3.06 3.20 3hcwA1 TYR 283 HB3 0.01 0.01 0.09 -0.04 2.98 3.04 3hcwA1 TYR 283 HD2 0.00 -0.02 -0.01 -0.04 7.15 7.08 3hcwA1 TYR 283 HE2 0.00 0.04 -0.02 -0.04 6.85 6.84 3hcwA1 LEU 284 H 0.07 -0.02 -0.29 -0.55 8.37 7.58 3hcwA1 LEU 284 HA -0.09 0.21 0.27 -0.75 4.35 3.99 3hcwA1 LEU 284 HB2 0.03 -0.11 0.01 -0.04 1.64 1.54 3hcwA1 LEU 284 HB3 0.01 0.09 -0.05 -0.04 1.64 1.65 3hcwA1 LEU 284 HG 0.09 -0.10 0.02 -0.04 1.64 1.60 3hcwA1 LEU 284 HD13 0.05 0.01 0.01 -0.04 0.93 0.96 3hcwA1 LEU 284 HD23 0.04 0.04 -0.06 -0.04 0.89 0.87 3hcwA1 THR 285 H -0.01 -0.00 -0.14 -0.55 8.28 7.58 3hcwA1 THR 285 HA -0.00 0.18 0.64 -0.75 4.39 4.46 3hcwA1 THR 285 HB -0.03 0.14 -0.07 -0.04 4.32 4.32 3hcwA1 THR 285 HG23 -0.00 -0.01 -0.12 -0.04 1.22 1.05 3hcwA1 GLU 286 H -0.05 0.22 -0.15 -0.55 8.60 8.07 3hcwA1 GLU 286 HA -0.05 0.05 0.50 -0.75 4.29 4.04 3hcwA1 GLU 286 HB2 -0.02 -0.04 0.10 -0.04 2.09 2.09 3hcwA1 GLU 286 HB3 -0.17 0.16 0.13 -0.04 1.99 2.06 3hcwA1 GLU 286 HG2 -0.07 0.07 -0.11 -0.04 2.34 2.19 3hcwA1 GLU 286 HG3 -0.02 -0.01 0.05 -0.04 2.34 2.32 3hcwA1 ILE 287 H -0.23 0.23 -0.29 -0.55 8.25 7.40 3hcwA1 ILE 287 HA -0.13 0.27 0.92 -0.75 4.18 4.49 3hcwA1 ILE 287 HB -0.18 0.01 0.16 -0.04 1.89 1.83 3hcwA1 ILE 287 HG12 -0.78 0.19 0.04 -0.04 1.49 0.89 3hcwA1 ILE 287 HG13 -0.25 0.02 -0.09 -0.04 1.21 0.85 3hcwA1 ILE 287 HG23 -0.36 -0.02 -0.10 -0.04 0.93 0.41 3hcwA1 ILE 287 HD13 -0.23 -0.03 -0.02 -0.04 0.88 0.56 3hcwA1 ALA 288 H -0.07 0.06 -0.51 -0.55 8.40 7.33 3hcwA1 ALA 288 HA -0.05 0.03 0.52 -0.75 4.34 4.08 3hcwA1 ALA 288 HB3 -0.00 0.02 0.03 -0.04 1.41 1.42 3hcwA1 SER 289 H -0.03 0.11 0.01 -0.55 8.46 8.00 3hcwA1 SER 289 HA -0.00 0.15 0.79 -0.75 4.49 4.68 3hcwA1 SER 289 HB2 -0.04 -0.05 0.16 -0.04 3.95 3.98 3hcwA1 SER 289 HB3 0.02 0.04 0.04 -0.04 3.93 3.99 3hcwA1 PRO 290 HA 0.01 0.13 0.33 -0.51 4.44 4.40 3hcwA1 PRO 290 HB2 0.01 0.01 -0.01 -0.04 2.28 2.26 3hcwA1 PRO 290 HB3 0.02 0.05 0.09 -0.04 2.02 2.14 3hcwA1 PRO 290 HG2 0.03 -0.04 -0.13 -0.04 2.03 1.84 3hcwA1 PRO 290 HG3 0.02 0.15 -0.11 -0.04 2.03 2.05 3hcwA1 PRO 290 HD2 0.02 0.03 0.35 -0.04 3.68 4.04 3hcwA1 PRO 290 HD3 0.03 0.11 0.09 -0.04 3.65 3.84 3hcwA1 PRO 291 HA -0.02 0.15 0.44 -0.51 4.44 4.49 3hcwA1 PRO 291 HB2 -0.01 -0.30 0.13 -0.04 2.28 2.07 3hcwA1 PRO 291 HB3 -0.02 0.10 0.17 -0.04 2.02 2.22 3hcwA1 PRO 291 HG2 -0.01 -0.03 0.14 -0.04 2.03 2.09 3hcwA1 PRO 291 HG3 -0.03 0.24 0.18 -0.04 2.03 2.38 3hcwA1 PRO 291 HD2 -0.00 0.02 0.21 -0.04 3.68 3.86 3hcwA1 PRO 291 HD3 -0.01 0.18 0.19 -0.04 3.65 3.97 3hcwA1 GLN 292 H -0.01 0.59 0.20 -0.55 8.47 8.70 3hcwA1 GLN 292 HA 0.02 0.13 0.70 -0.75 4.36 4.45 3hcwA1 GLN 292 HB2 -0.00 -0.16 0.02 -0.04 2.15 1.97 3hcwA1 GLN 292 HB3 -0.03 0.01 -0.14 -0.04 2.02 1.82 3hcwA1 GLN 292 HG2 0.06 0.26 -0.12 -0.04 2.40 2.56 3hcwA1 GLN 292 HG3 0.20 -0.14 -0.10 -0.04 2.39 2.30 3hcwA1 GLN 292 HE21 0.07 -0.03 -0.11 -0.04 6.97 6.87 3hcwA1 GLN 292 HE22 0.05 0.39 -0.26 -0.04 7.69 7.83 3hcwA1 THR 293 H -0.01 0.24 0.16 -0.55 8.28 8.13 3hcwA1 THR 293 HA -0.07 0.30 0.79 -0.75 4.39 4.66 3hcwA1 THR 293 HB -0.01 0.17 0.20 -0.04 4.32 4.65 3hcwA1 THR 293 HG23 -0.09 0.01 -0.10 -0.04 1.22 1.00 3hcwA1 CYS 294 H -0.11 0.61 0.35 -0.55 8.50 8.80 3hcwA1 CYS 294 HA -0.23 0.22 0.61 -0.75 4.58 4.43 3hcwA1 CYS 294 HB2 -0.11 0.00 -0.22 -0.04 2.97 2.60 3hcwA1 CYS 294 HB3 -0.17 0.02 -0.22 -0.04 2.97 2.56 3hcwA1 ILE 295 H -0.24 0.43 0.31 -0.55 8.25 8.20 3hcwA1 ILE 295 HA -0.07 0.25 0.80 -0.75 4.18 4.41 3hcwA1 ILE 295 HB -0.02 -0.13 0.20 -0.04 1.89 1.90 3hcwA1 ILE 295 HG12 -0.37 0.04 -0.03 -0.04 1.49 1.09 3hcwA1 ILE 295 HG13 -0.18 0.02 -0.11 -0.04 1.21 0.91 3hcwA1 ILE 295 HG23 0.09 -0.02 -0.24 -0.04 0.93 0.72 3hcwA1 ILE 295 HD13 -0.06 0.01 -0.10 -0.04 0.88 0.68 3hcwA1 ASP 296 H -0.01 1.02 0.35 -0.55 8.40 9.21 3hcwA1 ASP 296 HA 0.03 -0.15 0.81 -0.75 4.63 4.56 3hcwA1 ASP 296 HB2 0.00 0.09 0.15 -0.04 2.71 2.90 3hcwA1 ASP 296 HB3 0.01 0.10 0.29 -0.04 2.70 3.05 3hcwA1 ILE 297 H 0.07 0.09 0.21 -0.55 8.25 8.08 3hcwA1 ILE 297 HA 0.07 0.27 0.72 -0.75 4.18 4.48 3hcwA1 ILE 297 HB 0.10 0.06 0.12 -0.04 1.89 2.12 3hcwA1 ILE 297 HG12 0.13 -0.13 0.13 -0.04 1.49 1.57 3hcwA1 ILE 297 HG13 0.18 0.06 -0.14 -0.04 1.21 1.28 3hcwA1 ILE 297 HG23 0.13 0.02 -0.09 -0.04 0.93 0.95 3hcwA1 ILE 297 HD13 0.09 0.00 0.02 -0.04 0.88 0.95 3hcwA1 LYS 298 H 0.04 0.03 -0.25 -0.55 8.42 7.68 3hcwA1 LYS 298 HA 0.02 0.04 0.33 -0.75 4.32 3.95 3hcwA1 LYS 298 HB2 0.02 0.09 0.04 -0.04 1.87 1.98 3hcwA1 LYS 298 HB3 0.01 -0.06 0.11 -0.04 1.79 1.81 3hcwA1 LYS 298 HG2 0.03 -0.06 -0.24 -0.04 1.46 1.14 3hcwA1 LYS 298 HG3 0.02 0.25 -0.05 -0.04 1.46 1.64 3hcwA1 LYS 298 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 3hcwA1 LYS 298 HD3 0.02 -0.10 -0.00 -0.04 1.68 1.55 3hcwA1 LYS 298 HE2 0.02 0.01 -0.06 -0.04 2.99 2.92 3hcwA1 LYS 298 HE3 0.01 0.09 -0.10 -0.04 2.99 2.95 3hcwA1 PRO 299 HA -0.09 0.14 0.39 -0.51 4.44 4.36 3hcwA1 PRO 299 HB2 -0.28 0.11 0.02 -0.04 2.28 2.09 3hcwA1 PRO 299 HB3 -0.19 -0.01 0.10 -0.04 2.02 1.88 3hcwA1 PRO 299 HG2 -0.03 0.07 0.09 -0.04 2.03 2.12 3hcwA1 PRO 299 HG3 0.04 0.04 0.05 -0.04 2.03 2.12 3hcwA1 PRO 299 HD2 0.02 0.13 0.16 -0.04 3.68 3.95 3hcwA1 PRO 299 HD3 0.06 -0.05 -0.05 -0.04 3.65 3.57 3hcwA1 ARG 300 H -0.04 0.11 -0.17 -0.55 8.46 7.81 3hcwA1 ARG 300 HA -0.06 0.32 0.50 -0.75 4.34 4.34 3hcwA1 ARG 300 HB2 -0.03 -0.02 0.09 -0.04 1.90 1.90 3hcwA1 ARG 300 HB3 -0.02 -0.01 0.01 -0.04 1.80 1.75 3hcwA1 ARG 300 HG2 -0.02 0.02 -0.06 -0.04 1.67 1.58 3hcwA1 ARG 300 HG3 -0.03 0.05 0.07 -0.04 1.67 1.72 3hcwA1 ARG 300 HD2 -0.02 -0.02 -0.00 -0.04 3.22 3.14 3hcwA1 ARG 300 HD3 -0.01 -0.00 -0.03 -0.04 3.22 3.14 3hcwA1 MET 301 H -0.02 0.03 -0.25 -0.55 8.47 7.69 3hcwA1 MET 301 HA -0.01 0.00 0.49 -0.75 4.52 4.24 3hcwA1 MET 301 HB2 0.00 0.00 0.13 -0.04 2.15 2.24 3hcwA1 MET 301 HB3 0.00 0.00 -0.08 -0.04 2.03 1.91 3hcwA1 MET 301 HG2 -0.00 0.00 0.03 -0.04 2.63 2.62 3hcwA1 MET 301 HG3 -0.00 0.00 0.01 -0.04 2.56 2.53 3hcwA1 MET 301 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.05 3hcwA1 LEU 302 H -0.02 0.57 -0.04 -0.55 8.37 8.33 3hcwA1 LEU 302 HA 0.00 0.06 0.35 -0.75 4.35 4.01 3hcwA1 LEU 302 HB2 -0.06 0.05 0.14 -0.04 1.64 1.72 3hcwA1 LEU 302 HB3 -0.01 -0.00 -0.06 -0.04 1.64 1.53 3hcwA1 LEU 302 HG 0.03 0.11 0.00 -0.04 1.64 1.74 3hcwA1 LEU 302 HD13 0.12 -0.05 -0.10 -0.04 0.93 0.86 3hcwA1 LEU 302 HD23 0.06 -0.01 -0.24 -0.04 0.89 0.66 3hcwA1 GLY 303 H -0.07 0.43 -0.26 -0.55 8.43 7.98 3hcwA1 GLY 303 HA2 -0.04 0.01 0.38 -0.51 4.01 3.84 3hcwA1 GLY 303 HA3 -0.06 0.18 0.39 -0.51 4.01 4.01 3hcwA1 GLN 304 H -0.03 0.46 -0.09 -0.55 8.47 8.27 3hcwA1 GLN 304 HA -0.02 0.20 0.38 -0.75 4.36 4.16 3hcwA1 GLN 304 HB2 -0.01 -0.02 0.19 -0.04 2.15 2.26 3hcwA1 GLN 304 HB3 -0.01 0.00 0.01 -0.04 2.02 1.99 3hcwA1 GLN 304 HG2 -0.00 0.06 0.10 -0.04 2.40 2.52 3hcwA1 GLN 304 HG3 -0.01 0.02 0.17 -0.04 2.39 2.53 3hcwA1 GLN 304 HE21 -0.00 -0.03 -0.05 -0.04 6.97 6.85 3hcwA1 GLN 304 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.65 3hcwA1 GLN 305 H -0.01 0.55 -0.20 -0.55 8.47 8.26 3hcwA1 GLN 305 HA -0.02 0.05 0.41 -0.75 4.36 4.04 3hcwA1 GLN 305 HB2 -0.00 0.09 0.08 -0.04 2.15 2.28 3hcwA1 GLN 305 HB3 -0.00 -0.02 -0.03 -0.04 2.02 1.93 3hcwA1 GLN 305 HG2 -0.00 0.06 0.02 -0.04 2.40 2.43 3hcwA1 GLN 305 HG3 0.00 -0.07 -0.09 -0.04 2.39 2.19 3hcwA1 GLN 305 HE21 -0.00 0.04 -0.04 -0.04 6.97 6.92 3hcwA1 GLN 305 HE22 -0.00 -0.04 -0.05 -0.04 7.69 7.56 3hcwA1 ALA 306 H -0.02 0.45 -0.20 -0.55 8.40 8.09 3hcwA1 ALA 306 HA -0.01 0.04 0.44 -0.75 4.34 4.06 3hcwA1 ALA 306 HB3 -0.01 0.01 0.02 -0.04 1.41 1.39 3hcwA1 GLY 307 H -0.03 0.57 -0.18 -0.55 8.43 8.25 3hcwA1 GLY 307 HA2 -0.06 -0.01 0.40 -0.51 4.01 3.84 3hcwA1 GLY 307 HA3 -0.05 0.10 0.31 -0.51 4.01 3.86 3hcwA1 SER 308 H -0.06 0.59 -0.08 -0.55 8.46 8.36 3hcwA1 SER 308 HA -0.16 0.06 0.45 -0.75 4.49 4.09 3hcwA1 SER 308 HB2 -0.05 0.04 0.13 -0.04 3.95 4.03 3hcwA1 SER 308 HB3 -0.07 -0.02 -0.02 -0.04 3.93 3.78 3hcwA1 ALA 309 H -0.05 0.51 -0.21 -0.55 8.40 8.10 3hcwA1 ALA 309 HA -0.05 0.03 0.36 -0.75 4.34 3.93 3hcwA1 ALA 309 HB3 -0.02 0.02 0.07 -0.04 1.41 1.44 3hcwA1 ILE 310 H -0.07 0.50 -0.19 -0.55 8.25 7.94 3hcwA1 ILE 310 HA -0.05 0.05 0.32 -0.75 4.18 3.75 3hcwA1 ILE 310 HB -0.03 -0.01 0.02 -0.04 1.89 1.83 3hcwA1 ILE 310 HG12 -0.01 -0.05 -0.20 -0.04 1.49 1.20 3hcwA1 ILE 310 HG13 -0.07 0.02 -0.17 -0.04 1.21 0.95 3hcwA1 ILE 310 HG23 -0.11 0.03 -0.05 -0.04 0.93 0.76 3hcwA1 ILE 310 HD13 0.02 -0.01 -0.16 -0.04 0.88 0.69 3hcwA1 LEU 311 H -0.17 0.40 -0.27 -0.55 8.37 7.78 3hcwA1 LEU 311 HA -0.35 0.03 0.39 -0.75 4.35 3.67 3hcwA1 LEU 311 HB2 -0.25 0.15 0.15 -0.04 1.64 1.65 3hcwA1 LEU 311 HB3 -0.27 -0.01 -0.09 -0.04 1.64 1.23 3hcwA1 LEU 311 HG -0.39 0.02 -0.01 -0.04 1.64 1.22 3hcwA1 LEU 311 HD13 -0.59 -0.00 -0.07 -0.04 0.93 0.24 3hcwA1 LEU 311 HD23 -0.41 0.01 -0.16 -0.04 0.89 0.29 3hcwA1 ASN 312 H -0.11 0.43 -0.24 -0.55 8.53 8.06 3hcwA1 ASN 312 HA -0.07 0.02 0.46 -0.75 4.76 4.42 3hcwA1 ASN 312 HB2 -0.06 0.11 0.16 -0.04 2.88 3.05 3hcwA1 ASN 312 HB3 -0.04 -0.03 0.01 -0.04 2.79 2.68 3hcwA1 ASN 312 HD21 -0.05 -0.07 -0.05 -0.04 7.03 6.82 3hcwA1 ASN 312 HD22 -0.04 -0.03 -0.04 -0.04 7.74 7.58 3hcwA1 ILE 313 H -0.06 0.47 -0.12 -0.55 8.25 7.99 3hcwA1 ILE 313 HA -0.03 0.04 0.49 -0.75 4.18 3.93 3hcwA1 ILE 313 HB -0.03 0.06 0.14 -0.04 1.89 2.02 3hcwA1 ILE 313 HG12 -0.03 -0.02 -0.00 -0.04 1.49 1.40 3hcwA1 ILE 313 HG13 -0.04 0.20 0.04 -0.04 1.21 1.38 3hcwA1 ILE 313 HG23 -0.01 -0.01 -0.05 -0.04 0.93 0.82 3hcwA1 ILE 313 HD13 -0.03 -0.03 0.02 -0.04 0.88 0.80 3hcwA1 LEU 314 H -0.06 0.41 -0.24 -0.55 8.37 7.94 3hcwA1 LEU 314 HA 0.02 0.09 0.38 -0.75 4.35 4.08 3hcwA1 LEU 314 HB2 -0.10 0.05 0.07 -0.04 1.64 1.62 3hcwA1 LEU 314 HB3 0.07 -0.03 0.04 -0.04 1.64 1.67 3hcwA1 LEU 314 HG -0.03 0.08 -0.01 -0.04 1.64 1.63 3hcwA1 LEU 314 HD13 -0.08 -0.06 -0.16 -0.04 0.93 0.60 3hcwA1 LEU 314 HD23 0.07 0.01 -0.06 -0.04 0.89 0.87 3hcwA1 LYS 315 H -0.03 0.24 -0.40 -0.55 8.42 7.67 3hcwA1 LYS 315 HA 0.02 0.01 0.56 -0.75 4.32 4.16 3hcwA1 LYS 315 HB2 -0.02 0.18 0.20 -0.04 1.87 2.19 3hcwA1 LYS 315 HB3 -0.00 -0.09 -0.03 -0.04 1.79 1.63 3hcwA1 LYS 315 HG2 0.00 -0.06 0.04 -0.04 1.46 1.40 3hcwA1 LYS 315 HG3 -0.03 0.14 0.03 -0.04 1.46 1.56 3hcwA1 LYS 315 HD2 -0.05 -0.03 -0.04 -0.04 1.69 1.53 3hcwA1 LYS 315 HD3 -0.02 -0.04 0.01 -0.04 1.68 1.59 3hcwA1 LYS 315 HE2 -0.01 0.03 -0.04 -0.04 2.99 2.93 3hcwA1 LYS 315 HE3 -0.02 -0.06 -0.04 -0.04 2.99 2.84 3hcwA1 ASN 316 H -0.01 0.37 -0.14 -0.55 8.53 8.21 3hcwA1 ASN 316 HA 0.00 0.07 0.40 -0.75 4.76 4.48 3hcwA1 ASN 316 HB2 -0.01 -0.02 0.10 -0.04 2.88 2.91 3hcwA1 ASN 316 HB3 -0.01 0.08 0.18 -0.04 2.79 3.00 3hcwA1 ASN 316 HD21 -0.01 -0.05 0.05 -0.04 7.03 6.98 3hcwA1 ASN 316 HD22 -0.01 -0.02 0.05 -0.04 7.74 7.72 3hcwA1 ASP 320 HA -0.02 -0.05 0.17 -0.75 4.63 3.98 3hcwA1 ASP 320 HB2 -0.02 0.01 1.29 -0.04 2.71 3.94 3hcwA1 ASP 320 HB3 -0.02 0.00 -0.31 -0.04 2.70 2.33 3hcwA1 VAL 321 H -0.04 0.19 0.09 -0.55 8.24 7.94 3hcwA1 VAL 321 HA -0.03 0.02 0.20 -0.75 4.13 3.56 3hcwA1 VAL 321 HB -0.04 -0.06 0.08 -0.04 2.12 2.06 3hcwA1 VAL 321 HG13 -0.05 -0.01 -0.33 -0.04 0.97 0.54 3hcwA1 VAL 321 HG23 -0.08 0.02 0.10 -0.04 0.95 0.94 3hcwA1 ILE 322 H -0.01 0.19 0.16 -0.55 8.25 8.04 3hcwA1 ILE 322 HA 0.00 0.10 0.81 -0.75 4.18 4.33 3hcwA1 ILE 322 HB 0.00 -0.03 0.14 -0.04 1.89 1.96 3hcwA1 ILE 322 HG12 -0.01 0.16 0.06 -0.04 1.49 1.66 3hcwA1 ILE 322 HG13 -0.01 -0.04 0.02 -0.04 1.21 1.15 3hcwA1 ILE 322 HG23 0.01 -0.04 -0.11 -0.04 0.93 0.75 3hcwA1 ILE 322 HD13 -0.01 0.01 -0.04 -0.04 0.88 0.80 3hcwA1 GLU 323 H 0.02 0.16 0.05 -0.55 8.60 8.28 3hcwA1 GLU 323 HA 0.05 0.19 0.16 -0.75 4.29 3.93 3hcwA1 GLU 323 HB2 0.04 -0.07 0.13 -0.04 2.09 2.15 3hcwA1 GLU 323 HB3 0.06 -0.05 -0.01 -0.04 1.99 1.95 3hcwA1 GLU 323 HG2 0.07 0.31 0.04 -0.04 2.34 2.71 3hcwA1 GLU 323 HG3 0.03 0.04 0.01 -0.04 2.34 2.38 3hcwA1 LEU 324 H 0.03 0.14 -0.10 -0.55 8.37 7.90 3hcwA1 LEU 324 HA 0.08 0.27 0.89 -0.75 4.35 4.84 3hcwA1 LEU 324 HB2 0.02 0.08 -0.26 -0.04 1.64 1.44 3hcwA1 LEU 324 HB3 0.02 -0.05 0.00 -0.04 1.64 1.57 3hcwA1 LEU 324 HG 0.03 -0.06 -0.33 -0.04 1.64 1.24 3hcwA1 LEU 324 HD13 0.05 0.01 -0.06 -0.04 0.93 0.89 3hcwA1 LEU 324 HD23 -0.00 -0.02 -0.08 -0.04 0.89 0.75 3hcwA1 VAL 325 H 0.06 0.74 0.38 -0.55 8.24 8.88 3hcwA1 VAL 325 HA 0.02 0.15 0.96 -0.75 4.13 4.51 3hcwA1 VAL 325 HB 0.03 -0.04 0.19 -0.04 2.12 2.25 3hcwA1 VAL 325 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.82 3hcwA1 VAL 325 HG23 0.02 0.03 -0.10 -0.04 0.95 0.86 3hcwA1 ILE 326 H 0.02 0.23 0.11 -0.55 8.25 8.06 3hcwA1 ILE 326 HA 0.03 0.29 0.91 -0.75 4.18 4.66 3hcwA1 ILE 326 HB 0.02 0.03 0.06 -0.04 1.89 1.96 3hcwA1 ILE 326 HG12 0.03 -0.00 -0.44 -0.04 1.49 1.03 3hcwA1 ILE 326 HG13 0.02 0.02 -0.14 -0.04 1.21 1.07 3hcwA1 ILE 326 HG23 0.02 -0.04 -0.25 -0.04 0.93 0.61 3hcwA1 ILE 326 HD13 0.03 -0.01 -0.27 -0.04 0.88 0.58 3hcwA1 ILE 327 H 0.03 0.62 0.34 -0.55 8.25 8.70 3hcwA1 ILE 327 HA 0.02 0.12 0.83 -0.75 4.18 4.40 3hcwA1 ILE 327 HB 0.03 0.01 0.07 -0.04 1.89 1.96 3hcwA1 ILE 327 HG12 0.01 -0.10 -0.18 -0.04 1.49 1.18 3hcwA1 ILE 327 HG13 0.02 0.07 -0.09 -0.04 1.21 1.17 3hcwA1 ILE 327 HG23 0.03 -0.00 -0.16 -0.04 0.93 0.75 3hcwA1 ILE 327 HD13 0.02 -0.00 -0.20 -0.04 0.88 0.66 3hcwA1 ASP 328 H 0.02 0.17 0.12 -0.55 8.40 8.16 3hcwA1 ASP 328 HA 0.03 -0.04 0.45 -0.75 4.63 4.32 3hcwA1 ASP 328 HB2 0.02 -0.01 0.09 -0.04 2.71 2.77 3hcwA1 ASP 328 HB3 0.02 0.11 0.03 -0.04 2.70 2.82 3hcwA1 THR 329 H 0.03 0.06 0.20 -0.55 8.28 8.02 3hcwA1 THR 329 HA 0.03 0.28 0.91 -0.75 4.39 4.85 3hcwA1 THR 329 HB 0.06 -0.03 0.03 -0.04 4.32 4.34 3hcwA1 THR 329 HG23 0.07 -0.02 -0.05 -0.04 1.22 1.18 3hcwA1 GLU 330 H 0.02 0.34 0.24 -0.55 8.60 8.65 3hcwA1 GLU 330 HA -0.00 0.15 0.82 -0.75 4.29 4.50 3hcwA1 GLU 330 HB2 0.00 0.11 -0.17 -0.04 2.09 1.98 3hcwA1 GLU 330 HB3 0.00 -0.11 0.06 -0.04 1.99 1.90 3hcwA1 GLU 330 HG2 -0.02 0.08 -0.37 -0.04 2.34 1.98 3hcwA1 GLU 330 HG3 -0.01 0.05 0.03 -0.04 2.34 2.37 3hcwA1 LEU 331 H -0.03 0.19 0.12 -0.55 8.37 8.10 3hcwA1 LEU 331 HA -0.09 0.04 0.73 -0.75 4.35 4.27 3hcwA1 LEU 331 HB2 -0.08 -0.03 0.02 -0.04 1.64 1.51 3hcwA1 LEU 331 HB3 -0.08 0.04 0.12 -0.04 1.64 1.67 3hcwA1 LEU 331 HG -0.24 -0.02 -0.36 -0.04 1.64 0.97 3hcwA1 LEU 331 HD13 -0.24 0.00 -0.16 -0.04 0.93 0.49 3hcwA1 LEU 331 HD23 -0.32 0.04 -0.08 -0.04 0.89 0.49 3hcwA1 LYS 332 H -0.10 0.72 0.39 -0.55 8.42 8.88 3hcwA1 LYS 332 HA -0.06 0.18 0.80 -0.75 4.32 4.48 3hcwA1 LYS 332 HB2 -0.05 -0.10 0.22 -0.04 1.87 1.90 3hcwA1 LYS 332 HB3 -0.04 0.09 0.01 -0.04 1.79 1.81 3hcwA1 LYS 332 HG2 -0.03 0.02 -0.22 -0.04 1.46 1.19 3hcwA1 LYS 332 HG3 -0.02 -0.14 -0.01 -0.04 1.46 1.24 3hcwA1 LYS 332 HD2 -0.01 0.05 -0.01 -0.04 1.69 1.67 3hcwA1 LYS 332 HD3 -0.02 0.10 -0.02 -0.04 1.68 1.70 3hcwA1 LYS 332 HE2 0.00 -0.08 -0.04 -0.04 2.99 2.83 3hcwA1 LYS 332 HE3 -0.00 0.05 -0.03 -0.04 2.99 2.97 3hcwA1 ILE 333 H -0.09 0.21 0.03 -0.55 8.25 7.84 3hcwA1 ILE 333 HA -0.14 -0.02 0.60 -0.75 4.18 3.86 3hcwA1 ILE 333 HB -0.06 0.02 0.08 -0.04 1.89 1.89 3hcwA1 ILE 333 HG12 -0.69 0.02 -0.08 -0.04 1.49 0.69 3hcwA1 ILE 333 HG13 -0.24 -0.12 -0.11 -0.04 1.21 0.70 3hcwA1 ILE 333 HG23 0.05 0.03 -0.14 -0.04 0.93 0.84 3hcwA1 ILE 333 HD13 -0.06 0.03 -0.03 -0.04 0.88 0.77 3hcwA1 ARG 334 H -0.02 0.05 0.13 -0.55 8.46 8.07 3hcwA1 ARG 334 HA -0.01 0.25 0.67 -0.75 4.34 4.50 3hcwA1 ARG 334 HB2 -0.02 -0.12 -0.74 -0.04 1.90 0.98 3hcwA1 ARG 334 HB3 -0.01 -0.06 -0.14 -0.04 1.80 1.54 3hcwA1 ARG 334 HG2 -0.02 0.14 -0.32 -0.04 1.67 1.43 3hcwA1 ARG 334 HG3 -0.03 0.03 -0.46 -0.04 1.67 1.16 3hcwA1 ARG 334 HD2 -0.03 0.02 -0.19 -0.04 3.22 2.99 3hcwA1 ARG 334 HD3 -0.02 0.05 -0.05 -0.04 3.22 3.16 3hcwA1 LYS 335 H 0.00 0.18 0.05 -0.55 8.42 8.11 3hcwA1 LYS 335 HA 0.01 0.10 0.31 -0.75 4.32 3.99 3hcwA1 LYS 335 HB2 0.01 -0.01 0.13 -0.04 1.87 1.96 3hcwA1 LYS 335 HB3 0.01 0.04 0.17 -0.04 1.79 1.96 3hcwA1 LYS 335 HG2 0.01 -0.02 0.04 -0.04 1.46 1.45 3hcwA1 LYS 335 HG3 0.01 0.04 -0.20 -0.04 1.46 1.28 3hcwA1 LYS 335 HD2 0.01 0.03 0.08 -0.04 1.69 1.77 3hcwA1 LYS 335 HD3 0.01 0.03 0.11 -0.04 1.68 1.79 3hcwA1 LYS 335 HE2 0.01 -0.04 0.04 -0.04 2.99 2.95 3hcwA1 LYS 335 HE3 0.01 -0.01 0.05 -0.04 2.99 2.99 3hcwA1 SER 336 H 0.02 0.21 -0.16 -0.55 8.46 7.97 3hcwA1 SER 336 HA 0.03 0.11 0.19 -0.75 4.49 4.07 3hcwA1 SER 336 HB2 0.05 -0.09 0.18 -0.04 3.95 4.06 3hcwA1 SER 336 HB3 0.04 0.19 -0.02 -0.04 3.93 4.10 3hcwA1 THR 337 H 0.05 0.17 -0.28 -0.55 8.28 7.67 3hcwA1 THR 337 HA 0.02 0.22 0.82 -0.75 4.39 4.70 3hcwA1 THR 337 HB -0.00 0.06 0.15 -0.04 4.32 4.48 3hcwA1 THR 337 HG23 0.08 -0.00 -0.12 -0.04 1.22 1.14 3hcwA1 GLN 338 H 0.03 0.61 -0.05 -0.55 8.47 8.51 3hcwA1 GLN 338 HA 0.02 0.15 1.00 -0.75 4.36 4.78 3hcwA1 GLN 338 HB2 0.02 -0.05 0.06 -0.04 2.15 2.14 3hcwA1 GLN 338 HB3 0.02 0.08 -0.09 -0.04 2.02 1.99 3hcwA1 GLN 338 HG2 0.04 0.03 -0.08 -0.04 2.40 2.36 3hcwA1 GLN 338 HG3 0.06 -0.04 -0.29 -0.04 2.39 2.08 3hcwA1 GLN 338 HE21 0.02 -0.03 -0.12 -0.04 6.97 6.79 3hcwA1 GLN 338 HE22 0.04 0.01 -0.10 -0.04 7.69 7.60 3hcwA1 ARG 339 H -0.00 0.15 0.14 -0.55 8.46 8.19 3hcwA1 ARG 339 HA -0.00 0.07 0.52 -0.75 4.34 4.17 3hcwA1 ARG 339 HB2 -0.01 0.03 0.15 -0.04 1.90 2.03 3hcwA1 ARG 339 HB3 -0.00 -0.12 0.03 -0.04 1.80 1.66 3hcwA1 ARG 339 HG2 -0.01 0.00 0.01 -0.04 1.67 1.64 3hcwA1 ARG 339 HG3 -0.01 0.03 -0.01 -0.04 1.67 1.63 3hcwA1 ARG 339 HD2 -0.01 -0.04 0.07 -0.04 3.22 3.20 3hcwA1 ARG 339 HD3 -0.01 -0.07 0.04 -0.04 3.22 3.14 3hcwA1 GLU 340 H 0.00 0.12 0.15 -0.55 8.60 8.32 3hcwA1 GLU 340 HA 0.00 0.13 0.25 -0.75 4.29 3.92 3hcwA1 GLU 340 HB2 0.00 -0.02 0.05 -0.04 2.09 2.08 3hcwA1 GLU 340 HB3 0.00 -0.02 0.13 -0.04 1.99 2.06 3hcwA1 GLU 340 HG2 0.01 0.14 0.03 -0.04 2.34 2.48 3hcwA1 GLU 340 HG3 0.00 -0.01 0.10 -0.04 2.34 2.39 3hcwA1 GLY 341 H 0.00 0.02 -0.38 -0.55 8.43 7.52 3hcwA1 GLY 341 HA2 0.00 0.19 0.56 -0.51 4.01 4.25 3hcwA1 GLY 341 HA3 0.00 0.03 0.12 -0.51 4.01 3.65