============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 22 1.040 64.995 195.648 82.685 -99.200 -91.000 TRP6 22 1.020 64.145 197.654 81.722 -99.200 -91.000 PHE 23 1.000 63.074 191.696 75.813 -99.200 -91.000 TYR 71 0.840 106.635 195.597 105.899 -99.200 -91.000 HIS 73 0.900 104.654 191.664 108.264 -99.200 -91.000 TRP 94 1.040 122.685 176.118 89.744 -99.200 -91.000 TRP6 94 1.020 124.769 176.305 90.890 -99.200 -91.000 TYR 119 0.840 135.836 185.629 84.343 -99.200 -91.000 TYR 123 0.840 132.646 180.888 84.453 -99.200 -91.000 PHE 131 1.000 132.863 182.237 95.496 -99.200 -91.000 TYR 140 0.840 137.442 182.930 98.149 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i56P1 THR 1 HA -0.00 -0.06 0.19 -0.75 4.39 3.76 3i56P1 THR 1 HB -0.00 -0.03 -0.15 -0.04 4.32 4.09 3i56P1 THR 1 HG23 -0.01 -0.00 -0.05 -0.04 1.22 1.12 3i56P1 ASP 2 H 0.00 0.20 0.02 -0.55 8.40 8.08 3i56P1 ASP 2 HA 0.01 0.15 0.86 -0.75 4.63 4.90 3i56P1 ASP 2 HB2 0.00 0.10 -0.07 -0.04 2.71 2.71 3i56P1 ASP 2 HB3 0.01 0.02 0.20 -0.04 2.70 2.89 3i56P1 LEU 3 H 0.04 0.28 0.01 -0.55 8.37 8.15 3i56P1 LEU 3 HA 0.08 0.21 0.54 -0.75 4.35 4.42 3i56P1 LEU 3 HB2 0.18 0.05 0.00 -0.04 1.64 1.82 3i56P1 LEU 3 HB3 0.34 0.01 0.07 -0.04 1.64 2.02 3i56P1 LEU 3 HG 0.05 0.04 -0.11 -0.04 1.64 1.58 3i56P1 LEU 3 HD13 0.09 -0.00 -0.07 -0.04 0.93 0.91 3i56P1 LEU 3 HD23 -0.01 0.02 -0.25 -0.04 0.89 0.61 3i56P1 SER 4 H 0.03 0.13 -0.38 -0.55 8.46 7.69 3i56P1 SER 4 HA -0.01 0.10 0.31 -0.75 4.49 4.14 3i56P1 SER 4 HB2 -0.00 0.05 0.01 -0.04 3.95 3.96 3i56P1 SER 4 HB3 -0.01 0.04 0.06 -0.04 3.93 3.99 3i56P1 ALA 5 H 0.04 0.22 -0.17 -0.55 8.40 7.93 3i56P1 ALA 5 HA 0.02 0.08 0.42 -0.75 4.34 4.11 3i56P1 ALA 5 HB3 0.02 0.04 0.09 -0.04 1.41 1.52 3i56P1 GLN 6 H 0.09 0.18 -0.19 -0.55 8.47 8.00 3i56P1 GLN 6 HA 0.09 0.06 0.41 -0.75 4.36 4.17 3i56P1 GLN 6 HB2 0.23 0.12 0.12 -0.04 2.15 2.57 3i56P1 GLN 6 HB3 0.12 -0.05 0.02 -0.04 2.02 2.07 3i56P1 GLN 6 HG2 -0.03 0.15 0.10 -0.04 2.40 2.57 3i56P1 GLN 6 HG3 0.02 0.01 0.04 -0.04 2.39 2.42 3i56P1 GLN 6 HE21 -0.00 -0.06 0.10 -0.04 6.97 6.97 3i56P1 GLN 6 HE22 -0.02 0.25 0.12 -0.04 7.69 8.00 3i56P1 LYS 7 H 0.12 0.36 -0.28 -0.55 8.42 8.07 3i56P1 LYS 7 HA -0.04 0.02 0.30 -0.75 4.32 3.85 3i56P1 LYS 7 HB2 -0.07 0.14 0.13 -0.04 1.87 2.03 3i56P1 LYS 7 HB3 -0.14 0.00 0.01 -0.04 1.79 1.62 3i56P1 LYS 7 HG2 -1.01 -0.04 -0.05 -0.04 1.46 0.32 3i56P1 LYS 7 HG3 -0.27 -0.05 -0.11 -0.04 1.46 0.99 3i56P1 LYS 7 HD2 -0.26 -0.03 -0.02 -0.04 1.69 1.34 3i56P1 LYS 7 HD3 -0.36 0.06 0.04 -0.04 1.68 1.38 3i56P1 LYS 7 HE2 -0.45 0.29 -0.02 -0.04 2.99 2.77 3i56P1 LYS 7 HE3 -1.49 -0.08 -0.14 -0.04 2.99 1.25 3i56P1 ARG 8 H 0.03 0.32 -0.41 -0.55 8.46 7.85 3i56P1 ARG 8 HA 0.01 0.02 0.44 -0.75 4.34 4.06 3i56P1 ARG 8 HB2 0.01 0.01 0.13 -0.04 1.90 2.01 3i56P1 ARG 8 HB3 0.02 0.25 0.20 -0.04 1.80 2.24 3i56P1 ARG 8 HG2 0.02 -0.02 -0.14 -0.04 1.67 1.49 3i56P1 ARG 8 HG3 0.01 -0.04 0.05 -0.04 1.67 1.64 3i56P1 ARG 8 HD2 0.01 -0.02 -0.00 -0.04 3.22 3.16 3i56P1 ARG 8 HD3 0.01 -0.01 0.02 -0.04 3.22 3.20 3i56P1 LEU 9 H 0.06 0.33 -0.11 -0.55 8.37 8.10 3i56P1 LEU 9 HA 0.03 0.03 0.40 -0.75 4.35 4.05 3i56P1 LEU 9 HB2 0.06 0.13 0.15 -0.04 1.64 1.94 3i56P1 LEU 9 HB3 0.04 -0.09 0.02 -0.04 1.64 1.56 3i56P1 LEU 9 HG 0.03 0.14 0.07 -0.04 1.64 1.84 3i56P1 LEU 9 HD13 0.02 -0.02 -0.10 -0.04 0.93 0.80 3i56P1 LEU 9 HD23 0.02 -0.03 -0.01 -0.04 0.89 0.83 3i56P1 ALA 10 H 0.12 0.77 -0.03 -0.55 8.40 8.72 3i56P1 ALA 10 HA 0.10 -0.02 0.30 -0.75 4.34 3.97 3i56P1 ALA 10 HB3 0.25 0.03 0.00 -0.04 1.41 1.65 3i56P1 ALA 11 H 0.05 0.39 -0.39 -0.55 8.40 7.90 3i56P1 ALA 11 HA 0.03 -0.01 0.22 -0.75 4.34 3.84 3i56P1 ALA 11 HB3 0.01 0.07 0.01 -0.04 1.41 1.45 3i56P1 ASP 12 H 0.03 0.30 -0.28 -0.55 8.40 7.91 3i56P1 ASP 12 HA 0.02 0.08 0.59 -0.75 4.63 4.57 3i56P1 ASP 12 HB2 0.02 0.05 0.12 -0.04 2.71 2.86 3i56P1 ASP 12 HB3 0.02 0.05 0.15 -0.04 2.70 2.88 3i56P1 VAL 13 H 0.04 0.48 -0.04 -0.55 8.24 8.17 3i56P1 VAL 13 HA 0.02 0.09 0.52 -0.75 4.13 4.00 3i56P1 VAL 13 HB 0.03 -0.05 0.07 -0.04 2.12 2.13 3i56P1 VAL 13 HG13 0.05 0.03 -0.00 -0.04 0.97 1.00 3i56P1 VAL 13 HG23 0.02 -0.01 -0.04 -0.04 0.95 0.88 3i56P1 LEU 14 H 0.05 0.56 -0.02 -0.55 8.37 8.41 3i56P1 LEU 14 HA 0.04 0.05 0.35 -0.75 4.35 4.03 3i56P1 LEU 14 HB2 0.05 0.11 -0.02 -0.04 1.64 1.74 3i56P1 LEU 14 HB3 0.05 -0.04 -0.07 -0.04 1.64 1.54 3i56P1 LEU 14 HG 0.07 -0.04 -0.05 -0.04 1.64 1.58 3i56P1 LEU 14 HD13 0.11 -0.02 -0.28 -0.04 0.93 0.70 3i56P1 LEU 14 HD23 0.06 0.00 -0.06 -0.04 0.89 0.85 3i56P1 ASP 15 H 0.03 0.08 -0.91 -0.55 8.40 7.05 3i56P1 ASP 15 HA 0.02 0.08 0.28 -0.75 4.63 4.25 3i56P1 ASP 15 HB2 0.02 0.06 -0.18 -0.04 2.71 2.57 3i56P1 ASP 15 HB3 0.01 0.04 0.17 -0.04 2.70 2.88 3i56P1 VAL 16 H 0.02 0.51 0.05 -0.55 8.24 8.27 3i56P1 VAL 16 HA 0.01 0.07 0.58 -0.75 4.13 4.04 3i56P1 VAL 16 HB 0.03 -0.05 -0.23 -0.04 2.12 1.83 3i56P1 VAL 16 HG13 0.02 0.01 -0.08 -0.04 0.97 0.88 3i56P1 VAL 16 HG23 0.02 0.07 -0.18 -0.04 0.95 0.82 3i56P1 GLY 17 H 0.01 0.12 0.11 -0.55 8.43 8.12 3i56P1 GLY 17 HA2 0.00 0.14 0.61 -0.51 4.01 4.25 3i56P1 GLY 17 HA3 0.00 0.00 0.33 -0.51 4.01 3.84 3i56P1 LYS 18 H -0.01 0.18 0.17 -0.55 8.42 8.20 3i56P1 LYS 18 HA -0.03 0.14 0.34 -0.75 4.32 4.01 3i56P1 LYS 18 HB2 -0.02 -0.04 0.08 -0.04 1.87 1.85 3i56P1 LYS 18 HB3 -0.04 0.03 0.03 -0.04 1.79 1.77 3i56P1 LYS 18 HG2 -0.01 0.12 0.05 -0.04 1.46 1.57 3i56P1 LYS 18 HG3 -0.01 -0.02 0.12 -0.04 1.46 1.51 3i56P1 LYS 18 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 3i56P1 LYS 18 HD3 -0.02 -0.00 -0.03 -0.04 1.68 1.59 3i56P1 LYS 18 HE2 -0.00 0.02 0.05 -0.04 2.99 3.02 3i56P1 LYS 18 HE3 -0.00 0.00 0.03 -0.04 2.99 2.98 3i56P1 ASN 19 H -0.01 0.01 -0.37 -0.55 8.53 7.61 3i56P1 ASN 19 HA -0.03 0.20 0.53 -0.75 4.76 4.70 3i56P1 ASN 19 HB2 -0.01 -0.04 0.03 -0.04 2.88 2.82 3i56P1 ASN 19 HB3 -0.00 0.05 0.09 -0.04 2.79 2.88 3i56P1 ASN 19 HD21 -0.01 0.03 -0.03 -0.04 7.03 6.97 3i56P1 ASN 19 HD22 -0.01 -0.07 -0.00 -0.04 7.74 7.62 3i56P1 ARG 20 H -0.00 0.43 -0.34 -0.55 8.46 8.00 3i56P1 ARG 20 HA 0.03 0.20 0.82 -0.75 4.34 4.63 3i56P1 ARG 20 HB2 0.01 0.03 0.06 -0.04 1.90 1.96 3i56P1 ARG 20 HB3 0.03 -0.01 0.05 -0.04 1.80 1.82 3i56P1 ARG 20 HG2 0.01 0.03 -0.13 -0.04 1.67 1.54 3i56P1 ARG 20 HG3 0.01 -0.06 -0.22 -0.04 1.67 1.36 3i56P1 ARG 20 HD2 0.01 -0.05 -0.10 -0.04 3.22 3.04 3i56P1 ARG 20 HD3 0.01 -0.13 -0.01 -0.04 3.22 3.05 3i56P1 VAL 21 H -0.01 0.17 -0.15 -0.55 8.24 7.70 3i56P1 VAL 21 HA 0.11 0.16 0.69 -0.75 4.13 4.32 3i56P1 VAL 21 HB 0.05 0.01 -0.04 -0.04 2.12 2.10 3i56P1 VAL 21 HG13 0.04 -0.01 -0.24 -0.04 0.97 0.72 3i56P1 VAL 21 HG23 -0.18 0.04 0.07 -0.04 0.95 0.83 3i56P1 TRP 22 H 0.33 0.91 0.44 -0.55 7.97 9.10 3i56P1 TRP 22 HA -0.01 0.09 0.84 -0.75 4.62 4.79 3i56P1 TRP 22 HB2 0.02 0.02 -0.05 -0.04 3.23 3.18 3i56P1 TRP 22 HB3 0.05 -0.01 0.03 -0.04 3.23 3.27 3i56P1 TRP 22 HD1 0.02 -0.01 -0.00 -0.04 7.22 7.18 3i56P1 TRP 22 HE1 0.03 -0.05 -0.01 -0.04 10.20 10.12 3i56P1 TRP 22 HE3 0.08 -0.10 -0.29 -0.04 7.59 7.23 3i56P1 TRP 22 HZ2 0.03 -0.05 -0.02 -0.04 7.44 7.36 3i56P1 TRP 22 HZ3 0.03 0.24 -0.10 -0.04 7.13 7.26 3i56P1 TRP 22 HH2 0.02 -0.04 -0.03 -0.04 7.19 7.10 3i56P1 PHE 23 H -0.40 0.21 0.14 -0.55 8.34 7.74 3i56P1 PHE 23 HA -0.36 0.25 0.89 -0.75 4.62 4.65 3i56P1 PHE 23 HB2 -0.28 -0.02 0.02 -0.04 3.15 2.84 3i56P1 PHE 23 HB3 -0.27 0.00 -0.12 -0.04 3.06 2.63 3i56P1 PHE 23 HD2 -0.08 0.11 -0.31 -0.04 7.28 6.96 3i56P1 PHE 23 HE2 -0.02 0.03 -0.10 -0.04 7.38 7.25 3i56P1 PHE 23 HZ -0.02 -0.04 -0.47 -0.04 7.32 6.75 3i56P1 ASN 24 H -0.49 0.37 0.19 -0.55 8.53 8.04 3i56P1 ASN 24 HA -1.01 0.17 0.58 -0.75 4.76 3.74 3i56P1 ASN 24 HB2 -0.22 0.28 0.24 -0.04 2.88 3.13 3i56P1 ASN 24 HB3 -0.18 -0.21 0.19 -0.04 2.79 2.55 3i56P1 ASN 24 HD21 0.25 0.00 -0.00 -0.04 7.03 7.24 3i56P1 ASN 24 HD22 0.33 0.17 0.02 -0.04 7.74 8.21 3i56P1 PRO 25 HA -0.11 0.08 0.38 -0.51 4.44 4.28 3i56P1 PRO 25 HB2 -0.02 0.02 0.00 -0.04 2.28 2.25 3i56P1 PRO 25 HB3 -0.04 0.04 0.13 -0.04 2.02 2.11 3i56P1 PRO 25 HG2 0.02 0.04 0.10 -0.04 2.03 2.15 3i56P1 PRO 25 HG3 -0.14 0.10 0.12 -0.04 2.03 2.08 3i56P1 PRO 25 HD2 -0.02 0.06 0.20 -0.04 3.68 3.88 3i56P1 PRO 25 HD3 -0.45 0.28 0.37 -0.04 3.65 3.81 3i56P1 GLU 26 H -0.07 0.06 -0.45 -0.55 8.60 7.59 3i56P1 GLU 26 HA -0.02 0.21 0.80 -0.75 4.29 4.52 3i56P1 GLU 26 HB2 -0.00 0.01 -0.01 -0.04 2.09 2.04 3i56P1 GLU 26 HB3 -0.00 0.03 0.06 -0.04 1.99 2.03 3i56P1 GLU 26 HG2 0.01 0.04 -0.03 -0.04 2.34 2.32 3i56P1 GLU 26 HG3 0.02 -0.05 -0.06 -0.04 2.34 2.20 3i56P1 ARG 27 H -0.10 0.27 -0.15 -0.55 8.46 7.93 3i56P1 ARG 27 HA -0.06 0.20 0.88 -0.75 4.34 4.61 3i56P1 ARG 27 HB2 -0.11 0.07 0.13 -0.04 1.90 1.95 3i56P1 ARG 27 HB3 -0.08 -0.06 0.19 -0.04 1.80 1.80 3i56P1 ARG 27 HG2 -0.03 0.07 -0.14 -0.04 1.67 1.52 3i56P1 ARG 27 HG3 -0.03 -0.03 -0.09 -0.04 1.67 1.49 3i56P1 ARG 27 HD2 -0.00 0.06 -0.03 -0.04 3.22 3.21 3i56P1 ARG 27 HD3 -0.03 0.01 0.00 -0.04 3.22 3.17 3i56P1 GLN 28 H -0.07 0.25 -0.37 -0.55 8.47 7.73 3i56P1 GLN 28 HA -0.10 0.08 0.25 -0.75 4.36 3.83 3i56P1 GLN 28 HB2 -0.04 0.03 0.01 -0.04 2.15 2.11 3i56P1 GLN 28 HB3 -0.03 0.01 -0.05 -0.04 2.02 1.90 3i56P1 GLN 28 HG2 -0.04 -0.02 -0.06 -0.04 2.40 2.24 3i56P1 GLN 28 HG3 -0.06 0.04 -0.04 -0.04 2.39 2.28 3i56P1 GLN 28 HE21 -0.02 -0.00 0.02 -0.04 6.97 6.93 3i56P1 GLN 28 HE22 -0.03 0.08 0.03 -0.04 7.69 7.74 3i56P1 GLY 29 H -0.05 0.18 -0.22 -0.55 8.43 7.79 3i56P1 GLY 29 HA2 -0.04 0.10 0.37 -0.51 4.01 3.94 3i56P1 GLY 29 HA3 -0.03 0.10 0.25 -0.51 4.01 3.82 3i56P1 ASP 30 H -0.07 0.21 -0.28 -0.55 8.40 7.72 3i56P1 ASP 30 HA -0.05 0.09 0.46 -0.75 4.63 4.38 3i56P1 ASP 30 HB2 -0.07 0.12 0.11 -0.04 2.71 2.83 3i56P1 ASP 30 HB3 -0.06 0.01 0.02 -0.04 2.70 2.63 3i56P1 ILE 31 H -0.12 0.33 -0.24 -0.55 8.25 7.67 3i56P1 ILE 31 HA -0.19 0.08 0.49 -0.75 4.18 3.81 3i56P1 ILE 31 HB -0.24 0.08 0.04 -0.04 1.89 1.72 3i56P1 ILE 31 HG12 -0.39 -0.02 -0.08 -0.04 1.49 0.96 3i56P1 ILE 31 HG13 -0.23 0.11 -0.02 -0.04 1.21 1.02 3i56P1 ILE 31 HG23 -0.73 -0.01 -0.03 -0.04 0.93 0.11 3i56P1 ILE 31 HD13 -0.49 -0.02 -0.13 -0.04 0.88 0.20 3i56P1 ALA 32 H -0.07 0.25 -0.32 -0.55 8.40 7.72 3i56P1 ALA 32 HA -0.03 0.03 0.36 -0.75 4.34 3.95 3i56P1 ALA 32 HB3 -0.03 0.04 0.07 -0.04 1.41 1.45 3i56P1 ASP 33 H -0.05 0.23 -0.37 -0.55 8.40 7.67 3i56P1 ASP 33 HA -0.02 0.07 0.40 -0.75 4.63 4.32 3i56P1 ASP 33 HB2 -0.04 0.10 0.05 -0.04 2.71 2.78 3i56P1 ASP 33 HB3 -0.02 -0.07 0.09 -0.04 2.70 2.65 3i56P1 ALA 34 H -0.05 0.21 -0.79 -0.55 8.40 7.21 3i56P1 ALA 34 HA -0.03 -0.09 0.50 -0.75 4.34 3.96 3i56P1 ALA 34 HB3 -0.07 0.07 0.01 -0.04 1.41 1.37 3i56P1 ILE 35 H -0.02 0.05 0.23 -0.55 8.25 7.96 3i56P1 ILE 35 HA -0.00 0.22 0.82 -0.75 4.18 4.46 3i56P1 ILE 35 HB -0.01 -0.09 0.18 -0.04 1.89 1.93 3i56P1 ILE 35 HG12 -0.01 0.20 -0.17 -0.04 1.49 1.47 3i56P1 ILE 35 HG13 -0.01 -0.03 0.00 -0.04 1.21 1.13 3i56P1 ILE 35 HG23 -0.00 -0.01 -0.09 -0.04 0.93 0.79 3i56P1 ILE 35 HD13 -0.00 0.03 -0.07 -0.04 0.88 0.79 3i56P1 THR 36 H -0.01 0.02 0.17 -0.55 8.28 7.91 3i56P1 THR 36 HA 0.00 0.25 0.57 -0.75 4.39 4.46 3i56P1 THR 36 HB 0.00 -0.01 0.19 -0.04 4.32 4.46 3i56P1 THR 36 HG23 -0.00 0.05 0.07 -0.04 1.22 1.29 3i56P1 ARG 37 H 0.01 0.22 0.18 -0.55 8.46 8.31 3i56P1 ARG 37 HA 0.01 0.16 0.44 -0.75 4.34 4.19 3i56P1 ARG 37 HB2 0.01 -0.01 0.13 -0.04 1.90 1.99 3i56P1 ARG 37 HB3 0.01 0.07 0.04 -0.04 1.80 1.88 3i56P1 ARG 37 HG2 0.02 0.05 0.05 -0.04 1.67 1.75 3i56P1 ARG 37 HG3 0.01 -0.02 0.08 -0.04 1.67 1.70 3i56P1 ARG 37 HD2 0.01 -0.02 0.04 -0.04 3.22 3.21 3i56P1 ARG 37 HD3 0.01 0.04 0.02 -0.04 3.22 3.25 3i56P1 GLU 38 H 0.00 0.07 -0.12 -0.55 8.60 8.00 3i56P1 GLU 38 HA 0.00 0.14 0.41 -0.75 4.29 4.10 3i56P1 GLU 38 HB2 0.00 -0.00 0.11 -0.04 2.09 2.15 3i56P1 GLU 38 HB3 -0.00 0.02 0.01 -0.04 1.99 1.97 3i56P1 GLU 38 HG2 -0.00 0.04 -0.00 -0.04 2.34 2.34 3i56P1 GLU 38 HG3 0.00 0.01 0.02 -0.04 2.34 2.33 3i56P1 ASP 39 H -0.01 0.05 -0.39 -0.55 8.40 7.50 3i56P1 ASP 39 HA -0.01 0.08 0.28 -0.75 4.63 4.23 3i56P1 ASP 39 HB2 -0.02 0.30 0.04 -0.04 2.71 3.00 3i56P1 ASP 39 HB3 -0.03 0.07 0.02 -0.04 2.70 2.72 3i56P1 VAL 40 H -0.01 0.23 -0.41 -0.55 8.24 7.50 3i56P1 VAL 40 HA -0.04 0.07 0.39 -0.75 4.13 3.80 3i56P1 VAL 40 HB 0.01 0.13 0.11 -0.04 2.12 2.33 3i56P1 VAL 40 HG13 0.04 -0.00 -0.17 -0.04 0.97 0.79 3i56P1 VAL 40 HG23 0.00 0.05 -0.08 -0.04 0.95 0.88 3i56P1 ARG 41 H 0.01 0.47 -0.09 -0.55 8.46 8.30 3i56P1 ARG 41 HA 0.02 0.05 0.30 -0.75 4.34 3.96 3i56P1 ARG 41 HB2 0.01 0.09 0.16 -0.04 1.90 2.12 3i56P1 ARG 41 HB3 0.01 -0.01 0.03 -0.04 1.80 1.80 3i56P1 ARG 41 HG2 0.02 0.01 0.03 -0.04 1.67 1.68 3i56P1 ARG 41 HG3 0.01 0.22 0.10 -0.04 1.67 1.96 3i56P1 ARG 41 HD2 0.01 -0.07 -0.02 -0.04 3.22 3.09 3i56P1 ARG 41 HD3 0.01 0.02 -0.01 -0.04 3.22 3.20 3i56P1 GLU 42 H -0.00 0.40 -0.37 -0.55 8.60 8.08 3i56P1 GLU 42 HA 0.00 0.05 0.43 -0.75 4.29 4.02 3i56P1 GLU 42 HB2 -0.01 0.07 0.09 -0.04 2.09 2.20 3i56P1 GLU 42 HB3 -0.01 0.16 0.10 -0.04 1.99 2.19 3i56P1 GLU 42 HG2 -0.01 -0.01 -0.07 -0.04 2.34 2.21 3i56P1 GLU 42 HG3 -0.00 -0.01 0.04 -0.04 2.34 2.32 3i56P1 LEU 43 H -0.02 0.39 -0.21 -0.55 8.37 7.99 3i56P1 LEU 43 HA -0.02 0.02 0.43 -0.75 4.35 4.03 3i56P1 LEU 43 HB2 -0.07 0.16 0.15 -0.04 1.64 1.84 3i56P1 LEU 43 HB3 -0.09 -0.12 0.05 -0.04 1.64 1.44 3i56P1 LEU 43 HG -0.05 0.06 0.02 -0.04 1.64 1.63 3i56P1 LEU 43 HD13 -0.12 0.02 -0.09 -0.04 0.93 0.69 3i56P1 LEU 43 HD23 -0.07 -0.02 -0.05 -0.04 0.89 0.71 3i56P1 VAL 44 H 0.01 0.30 -0.42 -0.55 8.24 7.58 3i56P1 VAL 44 HA 0.06 0.23 0.63 -0.75 4.13 4.30 3i56P1 VAL 44 HB 0.03 0.14 0.16 -0.04 2.12 2.42 3i56P1 VAL 44 HG13 0.05 0.01 -0.07 -0.04 0.97 0.91 3i56P1 VAL 44 HG23 0.05 0.05 -0.10 -0.04 0.95 0.91 3i56P1 ASP 45 H 0.02 0.42 -0.05 -0.55 8.40 8.24 3i56P1 ASP 45 HA 0.02 0.06 0.38 -0.75 4.63 4.33 3i56P1 ASP 45 HB2 0.01 0.09 0.19 -0.04 2.71 2.96 3i56P1 ASP 45 HB3 0.01 -0.05 0.09 -0.04 2.70 2.72 3i56P1 GLU 46 H 0.02 0.20 -0.34 -0.55 8.60 7.93 3i56P1 GLU 46 HA 0.02 0.09 0.54 -0.75 4.29 4.18 3i56P1 GLU 46 HB2 0.00 -0.05 0.10 -0.04 2.09 2.10 3i56P1 GLU 46 HB3 0.01 -0.05 0.08 -0.04 1.99 1.99 3i56P1 GLU 46 HG2 0.00 -0.02 0.01 -0.04 2.34 2.30 3i56P1 GLU 46 HG3 0.00 0.16 0.02 -0.04 2.34 2.48 3i56P1 GLY 47 H 0.05 0.29 -0.65 -0.55 8.43 7.57 3i56P1 GLY 47 HA2 0.09 0.17 0.28 -0.51 4.01 4.04 3i56P1 GLY 47 HA3 0.08 0.04 0.45 -0.51 4.01 4.07 3i56P1 ALA 48 H 0.05 0.22 -0.14 -0.55 8.40 7.98 3i56P1 ALA 48 HA 0.11 -0.00 0.45 -0.75 4.34 4.14 3i56P1 ALA 48 HB3 -0.06 -0.02 0.07 -0.04 1.41 1.36 3i56P1 ILE 49 H 0.07 0.44 -0.02 -0.55 8.25 8.19 3i56P1 ILE 49 HA 0.24 0.30 0.90 -0.75 4.18 4.86 3i56P1 ILE 49 HB 0.06 -0.03 -0.12 -0.04 1.89 1.75 3i56P1 ILE 49 HG12 -0.47 0.03 -0.09 -0.04 1.49 0.92 3i56P1 ILE 49 HG13 -0.19 -0.09 -0.21 -0.04 1.21 0.68 3i56P1 ILE 49 HG23 0.28 -0.01 -0.15 -0.04 0.93 1.01 3i56P1 ILE 49 HD13 -0.16 0.01 -0.06 -0.04 0.88 0.63 3i56P1 GLN 50 H 0.47 0.61 0.28 -0.55 8.47 9.29 3i56P1 GLN 50 HA 0.16 0.14 0.67 -0.75 4.36 4.57 3i56P1 GLN 50 HB2 0.37 -0.02 -0.10 -0.04 2.15 2.35 3i56P1 GLN 50 HB3 0.04 0.02 -0.08 -0.04 2.02 1.96 3i56P1 GLN 50 HG2 0.05 -0.03 0.04 -0.04 2.40 2.42 3i56P1 GLN 50 HG3 0.19 0.15 -0.37 -0.04 2.39 2.31 3i56P1 GLN 50 HE21 -0.11 -0.13 -0.03 -0.04 6.97 6.66 3i56P1 GLN 50 HE22 0.25 0.66 -0.00 -0.04 7.69 8.55 3i56P1 ALA 51 H 0.07 0.22 0.12 -0.55 8.40 8.26 3i56P1 ALA 51 HA 0.10 0.15 0.81 -0.75 4.34 4.64 3i56P1 ALA 51 HB3 0.05 0.01 -0.02 -0.04 1.41 1.40 3i56P1 LYS 52 H 0.05 0.73 0.22 -0.55 8.42 8.87 3i56P1 LYS 52 HA -0.04 0.02 0.48 -0.75 4.32 4.03 3i56P1 LYS 52 HB2 0.04 0.23 0.19 -0.04 1.87 2.29 3i56P1 LYS 52 HB3 0.01 0.01 -0.04 -0.04 1.79 1.72 3i56P1 LYS 52 HG2 -0.02 -0.01 0.04 -0.04 1.46 1.43 3i56P1 LYS 52 HG3 -0.07 -0.05 0.08 -0.04 1.46 1.38 3i56P1 LYS 52 HD2 -0.07 -0.05 -0.02 -0.04 1.69 1.51 3i56P1 LYS 52 HD3 0.06 0.04 -0.06 -0.04 1.68 1.68 3i56P1 LYS 52 HE2 0.06 0.07 -0.00 -0.04 2.99 3.07 3i56P1 LYS 52 HE3 0.04 -0.05 -0.00 -0.04 2.99 2.93 3i56P1 ASP 53 H -0.03 0.08 0.15 -0.55 8.40 8.04 3i56P1 ASP 53 HA -0.01 0.10 0.63 -0.75 4.63 4.60 3i56P1 ASP 53 HB2 -0.03 -0.05 0.11 -0.04 2.71 2.70 3i56P1 ASP 53 HB3 -0.02 0.07 0.03 -0.04 2.70 2.74 3i56P1 LYS 54 H -0.00 0.13 0.17 -0.55 8.42 8.17 3i56P1 LYS 54 HA -0.00 0.07 0.67 -0.75 4.32 4.31 3i56P1 LYS 54 HB2 0.00 0.05 0.08 -0.04 1.87 1.95 3i56P1 LYS 54 HB3 0.00 -0.00 0.09 -0.04 1.79 1.84 3i56P1 LYS 54 HG2 -0.00 -0.02 0.14 -0.04 1.46 1.54 3i56P1 LYS 54 HG3 -0.00 0.01 -0.02 -0.04 1.46 1.41 3i56P1 LYS 54 HD2 0.00 0.00 0.01 -0.04 1.69 1.66 3i56P1 LYS 54 HD3 0.00 -0.00 0.04 -0.04 1.68 1.68 3i56P1 LYS 54 HE2 0.00 0.02 0.03 -0.04 2.99 3.00 3i56P1 LYS 54 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 3i56P1 LYS 55 H -0.00 0.08 0.15 -0.55 8.42 8.09 3i56P1 LYS 55 HA -0.00 0.22 0.84 -0.75 4.32 4.62 3i56P1 LYS 55 HB2 -0.00 -0.01 0.11 -0.04 1.87 1.93 3i56P1 LYS 55 HB3 -0.00 0.04 0.04 -0.04 1.79 1.83 3i56P1 LYS 55 HG2 -0.00 0.01 0.03 -0.04 1.46 1.45 3i56P1 LYS 55 HG3 -0.00 -0.02 -0.22 -0.04 1.46 1.18 3i56P1 LYS 55 HD2 -0.00 0.02 -0.02 -0.04 1.69 1.64 3i56P1 LYS 55 HD3 -0.00 -0.00 -0.04 -0.04 1.68 1.59 3i56P1 LYS 55 HE2 -0.00 -0.06 -0.26 -0.04 2.99 2.64 3i56P1 LYS 55 HE3 -0.00 0.09 -0.20 -0.04 2.99 2.84 3i56P1 GLY 56 H -0.00 0.34 0.19 -0.55 8.43 8.42 3i56P1 GLY 56 HA2 -0.00 0.10 0.60 -0.51 4.01 4.19 3i56P1 GLY 56 HA3 -0.00 0.07 0.30 -0.51 4.01 3.87 3i56P1 ASN 57 H -0.00 0.14 0.10 -0.55 8.53 8.22 3i56P1 ASN 57 HA -0.00 0.05 0.50 -0.75 4.76 4.55 3i56P1 ASN 57 HB2 0.00 0.00 0.07 -0.04 2.88 2.91 3i56P1 ASN 57 HB3 0.00 0.04 0.02 -0.04 2.79 2.81 3i56P1 ASN 57 HD21 0.00 0.03 -0.01 -0.04 7.03 7.01 3i56P1 ASN 57 HD22 0.00 0.01 0.01 -0.04 7.74 7.72 3i56P1 SER 58 H -0.00 0.14 0.20 -0.55 8.46 8.25 3i56P1 SER 58 HA -0.00 0.10 0.65 -0.75 4.49 4.49 3i56P1 SER 58 HB2 -0.00 -0.01 0.23 -0.04 3.95 4.13 3i56P1 SER 58 HB3 -0.00 -0.06 0.13 -0.04 3.93 3.96 3i56P1 ARG 59 H -0.00 0.28 0.22 -0.55 8.46 8.40 3i56P1 ARG 59 HA 0.00 0.15 0.62 -0.75 4.34 4.36 3i56P1 ARG 59 HB2 -0.00 0.06 0.13 -0.04 1.90 2.05 3i56P1 ARG 59 HB3 0.00 -0.01 0.16 -0.04 1.80 1.90 3i56P1 ARG 59 HG2 0.00 -0.01 -0.02 -0.04 1.67 1.60 3i56P1 ARG 59 HG3 0.00 0.14 -0.02 -0.04 1.67 1.75 3i56P1 ARG 59 HD2 0.00 0.03 -0.00 -0.04 3.22 3.21 3i56P1 ARG 59 HD3 0.00 0.03 0.02 -0.04 3.22 3.23 3i56P1 GLY 60 H -0.00 0.11 -0.35 -0.55 8.43 7.64 3i56P1 GLY 60 HA2 -0.00 0.12 0.37 -0.51 4.01 3.98 3i56P1 GLY 60 HA3 -0.00 0.12 0.29 -0.51 4.01 3.90 3i56P1 ARG 61 H 0.00 0.21 -0.10 -0.55 8.46 8.02 3i56P1 ARG 61 HA 0.00 0.10 0.44 -0.75 4.34 4.13 3i56P1 ARG 61 HB2 0.00 0.03 0.09 -0.04 1.90 1.99 3i56P1 ARG 61 HB3 0.00 0.06 -0.07 -0.04 1.80 1.76 3i56P1 ARG 61 HG2 0.00 0.03 0.06 -0.04 1.67 1.72 3i56P1 ARG 61 HG3 0.00 -0.03 0.03 -0.04 1.67 1.63 3i56P1 ARG 61 HD2 0.00 0.03 0.01 -0.04 3.22 3.22 3i56P1 ARG 61 HD3 0.00 0.03 0.02 -0.04 3.22 3.23 3i56P1 ALA 62 H 0.00 0.10 -0.50 -0.55 8.40 7.46 3i56P1 ALA 62 HA 0.01 0.12 0.57 -0.75 4.34 4.28 3i56P1 ALA 62 HB3 0.00 0.06 0.08 -0.04 1.41 1.52 3i56P1 ARG 63 H 0.00 0.38 -0.06 -0.55 8.46 8.23 3i56P1 ARG 63 HA 0.00 0.05 0.39 -0.75 4.34 4.03 3i56P1 ARG 63 HB2 -0.00 0.09 0.18 -0.04 1.90 2.12 3i56P1 ARG 63 HB3 -0.00 -0.00 0.02 -0.04 1.80 1.77 3i56P1 ARG 63 HG2 -0.00 -0.01 0.03 -0.04 1.67 1.64 3i56P1 ARG 63 HG3 -0.00 0.17 0.06 -0.04 1.67 1.85 3i56P1 ARG 63 HD2 -0.00 -0.05 -0.05 -0.04 3.22 3.08 3i56P1 ARG 63 HD3 -0.00 0.01 -0.01 -0.04 3.22 3.18 3i56P1 GLU 64 H 0.00 0.32 -0.24 -0.55 8.60 8.14 3i56P1 GLU 64 HA -0.00 0.07 0.43 -0.75 4.29 4.03 3i56P1 GLU 64 HB2 0.00 0.06 0.16 -0.04 2.09 2.27 3i56P1 GLU 64 HB3 0.01 0.02 -0.01 -0.04 1.99 1.97 3i56P1 GLU 64 HG2 -0.00 -0.01 0.06 -0.04 2.34 2.35 3i56P1 GLU 64 HG3 -0.00 0.02 0.04 -0.04 2.34 2.36 3i56P1 ARG 65 H 0.01 0.26 -0.32 -0.55 8.46 7.85 3i56P1 ARG 65 HA 0.02 0.02 0.34 -0.75 4.34 3.97 3i56P1 ARG 65 HB2 0.01 0.13 0.19 -0.04 1.90 2.19 3i56P1 ARG 65 HB3 0.01 0.12 0.10 -0.04 1.80 1.99 3i56P1 ARG 65 HG2 0.02 0.00 0.01 -0.04 1.67 1.67 3i56P1 ARG 65 HG3 0.02 -0.03 0.05 -0.04 1.67 1.67 3i56P1 ARG 65 HD2 0.01 0.00 0.01 -0.04 3.22 3.20 3i56P1 ARG 65 HD3 0.02 0.01 0.02 -0.04 3.22 3.22 3i56P1 GLN 66 H 0.01 0.42 -0.18 -0.55 8.47 8.18 3i56P1 GLN 66 HA 0.02 0.05 0.41 -0.75 4.36 4.08 3i56P1 GLN 66 HB2 0.01 0.06 0.14 -0.04 2.15 2.32 3i56P1 GLN 66 HB3 0.01 -0.02 0.00 -0.04 2.02 1.97 3i56P1 GLN 66 HG2 0.01 -0.02 0.02 -0.04 2.40 2.37 3i56P1 GLN 66 HG3 0.01 0.15 0.03 -0.04 2.39 2.54 3i56P1 GLN 66 HE21 0.00 -0.03 -0.04 -0.04 6.97 6.86 3i56P1 GLN 66 HE22 0.00 0.03 -0.01 -0.04 7.69 7.67 3i56P1 LYS 67 H 0.01 0.40 -0.32 -0.55 8.42 7.95 3i56P1 LYS 67 HA 0.00 0.04 0.42 -0.75 4.32 4.03 3i56P1 LYS 67 HB2 -0.01 0.19 0.21 -0.04 1.87 2.22 3i56P1 LYS 67 HB3 -0.03 -0.04 0.03 -0.04 1.79 1.70 3i56P1 LYS 67 HG2 -0.02 -0.05 0.04 -0.04 1.46 1.40 3i56P1 LYS 67 HG3 -0.01 0.15 0.08 -0.04 1.46 1.64 3i56P1 LYS 67 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.62 3i56P1 LYS 67 HD3 -0.04 -0.03 0.01 -0.04 1.68 1.59 3i56P1 LYS 67 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 3i56P1 LYS 67 HE3 -0.01 -0.00 -0.05 -0.04 2.99 2.88 3i56P1 LYS 68 H 0.02 0.35 -0.17 -0.55 8.42 8.07 3i56P1 LYS 68 HA 0.04 0.04 0.35 -0.75 4.32 3.99 3i56P1 LYS 68 HB2 0.06 0.16 0.08 -0.04 1.87 2.12 3i56P1 LYS 68 HB3 0.11 -0.11 -0.06 -0.04 1.79 1.69 3i56P1 LYS 68 HG2 0.02 -0.02 0.03 -0.04 1.46 1.45 3i56P1 LYS 68 HG3 0.04 0.05 -0.01 -0.04 1.46 1.50 3i56P1 LYS 68 HD2 0.10 -0.04 -0.03 -0.04 1.69 1.68 3i56P1 LYS 68 HD3 0.10 -0.02 -0.01 -0.04 1.68 1.71 3i56P1 LYS 68 HE2 0.04 -0.01 -0.04 -0.04 2.99 2.94 3i56P1 LYS 68 HE3 0.06 -0.02 -0.02 -0.04 2.99 2.97 3i56P1 ARG 69 H 0.04 0.47 -0.16 -0.55 8.46 8.26 3i56P1 ARG 69 HA 0.05 0.30 0.42 -0.75 4.34 4.36 3i56P1 ARG 69 HB2 0.03 0.02 0.11 -0.04 1.90 2.02 3i56P1 ARG 69 HB3 0.03 -0.05 0.01 -0.04 1.80 1.75 3i56P1 ARG 69 HG2 0.04 0.15 -0.04 -0.04 1.67 1.78 3i56P1 ARG 69 HG3 0.04 0.04 0.02 -0.04 1.67 1.73 3i56P1 ARG 69 HD2 0.02 -0.06 -0.05 -0.04 3.22 3.09 3i56P1 ARG 69 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.14 3i56P1 ALA 70 H 0.04 0.35 -0.35 -0.55 8.40 7.89 3i56P1 ALA 70 HA 0.03 0.06 0.54 -0.75 4.34 4.22 3i56P1 ALA 70 HB3 0.03 0.02 0.12 -0.04 1.41 1.54 3i56P1 TYR 71 H 0.10 0.26 -0.33 -0.55 8.29 7.77 3i56P1 TYR 71 HA -0.06 0.07 0.51 -0.75 4.56 4.33 3i56P1 TYR 71 HB2 -0.11 0.03 0.10 -0.04 3.06 3.05 3i56P1 TYR 71 HB3 -0.23 0.05 0.16 -0.04 2.98 2.91 3i56P1 TYR 71 HD2 -0.37 0.00 0.04 -0.04 7.15 6.78 3i56P1 TYR 71 HE2 -0.08 -0.03 0.02 -0.04 6.85 6.73 3i56P1 GLY 72 H 0.01 0.23 -0.77 -0.55 8.43 7.36 3i56P1 GLY 72 HA2 0.01 0.05 0.24 -0.51 4.01 3.81 3i56P1 GLY 72 HA3 -0.04 0.06 0.53 -0.51 4.01 4.04 3i56P1 HIS 73 H 0.09 0.52 -0.13 -0.55 8.41 8.34 3i56P1 HIS 73 HA -0.02 0.08 0.67 -0.75 4.63 4.61 3i56P1 HIS 73 HB2 0.07 0.06 -0.02 -0.04 3.26 3.33 3i56P1 HIS 73 HB3 0.03 -0.13 0.07 -0.04 3.20 3.13 3i56P1 HIS 73 HD2 0.11 -0.04 -0.01 -0.04 6.97 6.99 3i56P1 HIS 73 HE1 -0.27 0.02 -0.03 -0.04 7.75 7.43 3i56P1 GLN 74 H 0.06 0.11 0.10 -0.55 8.47 8.19 3i56P1 GLN 74 HA 0.03 -0.04 0.30 -0.75 4.36 3.90 3i56P1 GLN 74 HB2 0.06 0.17 -0.19 -0.04 2.15 2.15 3i56P1 GLN 74 HB3 0.04 0.02 0.19 -0.04 2.02 2.23 3i56P1 GLN 74 HG2 0.04 -0.00 0.03 -0.04 2.40 2.43 3i56P1 GLN 74 HG3 0.09 -0.06 -0.11 -0.04 2.39 2.27 3i56P1 GLN 74 HE21 0.04 -0.01 -0.03 -0.04 6.97 6.93 3i56P1 GLN 74 HE22 0.06 -0.01 -0.03 -0.04 7.69 7.67 3i56P1 LYS 75 H 0.02 0.08 -0.41 -0.55 8.42 7.56 3i56P1 LYS 75 HA 0.01 0.22 0.75 -0.75 4.32 4.55 3i56P1 LYS 75 HB2 0.02 0.09 -0.12 -0.04 1.87 1.82 3i56P1 LYS 75 HB3 0.01 -0.04 0.12 -0.04 1.79 1.84 3i56P1 LYS 75 HG2 0.02 0.02 -0.08 -0.04 1.46 1.38 3i56P1 LYS 75 HG3 0.03 0.16 -0.27 -0.04 1.46 1.34 3i56P1 LYS 75 HD2 0.01 -0.07 -0.01 -0.04 1.69 1.59 3i56P1 LYS 75 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.61 3i56P1 LYS 75 HE2 0.03 0.18 0.02 -0.04 2.99 3.17 3i56P1 LYS 75 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.89 3i56P1 GLY 76 H -0.00 0.02 -0.16 -0.55 8.43 7.74 3i56P1 GLY 76 HA2 -0.01 0.17 0.45 -0.51 4.01 4.11 3i56P1 GLY 76 HA3 -0.01 -0.01 0.29 -0.51 4.01 3.77 3i56P1 ALA 77 H -0.01 0.15 0.15 -0.55 8.40 8.14 3i56P1 ALA 77 HA -0.00 0.12 0.35 -0.75 4.34 4.05 3i56P1 ALA 77 HB3 -0.01 0.02 0.11 -0.04 1.41 1.50 3i56P1 GLY 78 H -0.00 0.02 -0.30 -0.55 8.43 7.59 3i56P1 GLY 78 HA2 -0.00 0.18 0.52 -0.51 4.01 4.20 3i56P1 GLY 78 HA3 -0.00 -0.02 0.27 -0.51 4.01 3.76 3i56P1 SER 79 H 0.00 0.42 -0.43 -0.55 8.46 7.90 3i56P1 SER 79 HA 0.00 0.17 0.81 -0.75 4.49 4.72 3i56P1 SER 79 HB2 0.01 0.04 -0.16 -0.04 3.95 3.80 3i56P1 SER 79 HB3 0.01 0.07 0.05 -0.04 3.93 4.02 3i56P1 ARG 80 H 0.00 0.12 -0.09 -0.55 8.46 7.94 3i56P1 ARG 80 HA 0.00 0.04 0.65 -0.75 4.34 4.28 3i56P1 ARG 80 HB2 0.00 0.06 0.07 -0.04 1.90 1.99 3i56P1 ARG 80 HB3 0.00 0.02 0.00 -0.04 1.80 1.79 3i56P1 ARG 80 HG2 0.00 0.01 -0.09 -0.04 1.67 1.56 3i56P1 ARG 80 HG3 0.00 0.15 -0.17 -0.04 1.67 1.61 3i56P1 ARG 80 HD2 0.00 -0.06 -0.04 -0.04 3.22 3.08 3i56P1 ARG 80 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.11 3i56P1 LYS 81 H 0.00 -0.01 0.18 -0.55 8.42 8.04 3i56P1 LYS 81 HA 0.00 0.23 0.90 -0.75 4.32 4.70 3i56P1 LYS 81 HB2 0.00 0.05 -0.03 -0.04 1.87 1.85 3i56P1 LYS 81 HB3 0.00 -0.05 0.00 -0.04 1.79 1.71 3i56P1 LYS 81 HG2 0.00 -0.03 -0.03 -0.04 1.46 1.36 3i56P1 LYS 81 HG3 0.00 -0.03 0.01 -0.04 1.46 1.40 3i56P1 LYS 81 HD2 0.00 0.15 -0.06 -0.04 1.69 1.74 3i56P1 LYS 81 HD3 0.00 0.02 -0.14 -0.04 1.68 1.52 3i56P1 LYS 81 HE2 0.00 -0.03 0.00 -0.04 2.99 2.92 3i56P1 LYS 81 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 3i56P1 GLY 82 H 0.00 -0.02 0.15 -0.55 8.43 8.02 3i56P1 GLY 82 HA2 0.00 0.12 0.62 -0.51 4.01 4.24 3i56P1 GLY 82 HA3 0.00 0.01 0.31 -0.51 4.01 3.83 3i56P1 LYS 83 H 0.00 0.07 0.13 -0.55 8.42 8.06 3i56P1 LYS 83 HA 0.00 0.18 0.36 -0.75 4.32 4.11 3i56P1 LYS 83 HB2 0.00 0.08 0.15 -0.04 1.87 2.06 3i56P1 LYS 83 HB3 0.00 -0.13 0.02 -0.04 1.79 1.65 3i56P1 LYS 83 HG2 -0.00 0.03 0.07 -0.04 1.46 1.52 3i56P1 LYS 83 HG3 -0.00 -0.22 0.19 -0.04 1.46 1.39 3i56P1 LYS 83 HD2 -0.00 0.07 0.03 -0.04 1.69 1.75 3i56P1 LYS 83 HD3 -0.00 0.04 0.04 -0.04 1.68 1.71 3i56P1 LYS 83 HE2 -0.00 -0.01 0.04 -0.04 2.99 2.98 3i56P1 LYS 83 HE3 -0.00 -0.01 0.04 -0.04 2.99 2.98 3i56P1 ALA 84 H 0.00 0.17 0.16 -0.55 8.40 8.18 3i56P1 ALA 84 HA 0.00 0.18 0.49 -0.75 4.34 4.26 3i56P1 ALA 84 HB3 0.00 0.02 0.14 -0.04 1.41 1.53 3i56P1 GLY 85 H 0.00 0.09 0.01 -0.55 8.43 7.99 3i56P1 GLY 85 HA2 0.01 0.31 0.41 -0.51 4.01 4.22 3i56P1 GLY 85 HA3 0.00 -0.01 0.31 -0.51 4.01 3.80 3i56P1 ALA 86 H 0.00 0.06 -0.93 -0.55 8.40 6.98 3i56P1 ALA 86 HA 0.01 0.09 0.47 -0.75 4.34 4.15 3i56P1 ALA 86 HB3 0.00 0.06 -0.01 -0.04 1.41 1.42 3i56P1 ARG 87 H 0.01 0.36 -0.10 -0.55 8.46 8.17 3i56P1 ARG 87 HA 0.01 0.03 0.38 -0.75 4.34 4.00 3i56P1 ARG 87 HB2 0.01 0.11 0.15 -0.04 1.90 2.12 3i56P1 ARG 87 HB3 0.01 -0.01 0.05 -0.04 1.80 1.81 3i56P1 ARG 87 HG2 0.01 -0.08 0.02 -0.04 1.67 1.57 3i56P1 ARG 87 HG3 0.01 0.19 -0.03 -0.04 1.67 1.80 3i56P1 ARG 87 HD2 0.00 -0.07 0.00 -0.04 3.22 3.11 3i56P1 ARG 87 HD3 0.00 -0.00 -0.02 -0.04 3.22 3.16 3i56P1 GLN 88 H 0.01 0.32 -0.29 -0.55 8.47 7.96 3i56P1 GLN 88 HA 0.01 0.10 0.61 -0.75 4.36 4.34 3i56P1 GLN 88 HB2 0.01 0.08 -0.15 -0.04 2.15 2.05 3i56P1 GLN 88 HB3 0.02 -0.03 -0.00 -0.04 2.02 1.96 3i56P1 GLN 88 HG2 0.03 -0.04 -0.38 -0.04 2.40 1.96 3i56P1 GLN 88 HG3 0.02 0.02 -0.02 -0.04 2.39 2.36 3i56P1 GLN 88 HE21 0.02 -0.00 -0.03 -0.04 6.97 6.91 3i56P1 GLN 88 HE22 0.02 0.04 -0.02 -0.04 7.69 7.68 3i56P1 ASN 89 H 0.02 0.16 0.04 -0.55 8.53 8.21 3i56P1 ASN 89 HA 0.02 0.22 0.63 -0.75 4.76 4.88 3i56P1 ASN 89 HB2 0.02 0.16 0.12 -0.04 2.88 3.14 3i56P1 ASN 89 HB3 0.03 -0.04 0.19 -0.04 2.79 2.92 3i56P1 ASN 89 HD21 0.01 0.01 0.06 -0.04 7.03 7.07 3i56P1 ASN 89 HD22 0.01 0.17 0.15 -0.04 7.74 8.03 3i56P1 SER 90 H 0.02 0.24 0.27 -0.55 8.46 8.45 3i56P1 SER 90 HA 0.05 0.10 0.33 -0.75 4.49 4.22 3i56P1 SER 90 HB2 0.02 0.06 0.07 -0.04 3.95 4.05 3i56P1 SER 90 HB3 0.01 0.07 0.16 -0.04 3.93 4.13 3i56P1 LYS 91 H 0.04 0.11 -0.09 -0.55 8.42 7.92 3i56P1 LYS 91 HA 0.11 0.13 0.41 -0.75 4.32 4.21 3i56P1 LYS 91 HB2 0.03 0.00 0.12 -0.04 1.87 1.98 3i56P1 LYS 91 HB3 0.05 0.02 0.04 -0.04 1.79 1.87 3i56P1 LYS 91 HG2 0.07 0.02 0.08 -0.04 1.46 1.58 3i56P1 LYS 91 HG3 0.02 0.04 0.03 -0.04 1.46 1.50 3i56P1 LYS 91 HD2 0.06 -0.01 -0.09 -0.04 1.69 1.61 3i56P1 LYS 91 HD3 0.13 -0.01 -0.04 -0.04 1.68 1.71 3i56P1 LYS 91 HE2 0.03 0.00 -0.01 -0.04 2.99 2.98 3i56P1 LYS 91 HE3 0.05 0.02 -0.02 -0.04 2.99 3.00 3i56P1 GLU 92 H 0.06 0.12 -0.22 -0.55 8.60 8.01 3i56P1 GLU 92 HA 0.06 0.07 0.42 -0.75 4.29 4.09 3i56P1 GLU 92 HB2 0.04 0.09 0.15 -0.04 2.09 2.32 3i56P1 GLU 92 HB3 0.03 0.03 0.03 -0.04 1.99 2.05 3i56P1 GLU 92 HG2 0.03 0.03 0.05 -0.04 2.34 2.41 3i56P1 GLU 92 HG3 0.04 -0.07 0.02 -0.04 2.34 2.29 3i56P1 ASP 93 H 0.08 0.38 -0.24 -0.55 8.40 8.08 3i56P1 ASP 93 HA 0.04 0.06 0.51 -0.75 4.63 4.49 3i56P1 ASP 93 HB2 0.05 0.05 -0.02 -0.04 2.71 2.75 3i56P1 ASP 93 HB3 0.09 0.10 0.02 -0.04 2.70 2.87 3i56P1 TRP 94 H 0.25 0.40 -0.17 -0.55 7.97 7.90 3i56P1 TRP 94 HA -0.01 0.08 0.60 -0.75 4.62 4.53 3i56P1 TRP 94 HB2 -0.02 0.02 0.11 -0.04 3.23 3.29 3i56P1 TRP 94 HB3 -0.01 0.09 0.21 -0.04 3.23 3.47 3i56P1 TRP 94 HD1 -0.02 0.03 -0.09 -0.04 7.22 7.10 3i56P1 TRP 94 HE1 -0.03 -0.00 -0.04 -0.04 10.20 10.08 3i56P1 TRP 94 HE3 -0.03 -0.00 0.05 -0.04 7.59 7.57 3i56P1 TRP 94 HZ2 -0.06 0.02 0.02 -0.04 7.44 7.38 3i56P1 TRP 94 HZ3 -0.05 0.03 0.02 -0.04 7.13 7.08 3i56P1 TRP 94 HH2 -0.08 0.07 -0.04 -0.04 7.19 7.11 3i56P1 GLU 95 H 0.12 0.39 -0.14 -0.55 8.60 8.43 3i56P1 GLU 95 HA -0.22 0.04 0.45 -0.75 4.29 3.81 3i56P1 GLU 95 HB2 0.02 0.11 0.18 -0.04 2.09 2.37 3i56P1 GLU 95 HB3 -0.01 -0.03 0.05 -0.04 1.99 1.96 3i56P1 GLU 95 HG2 0.10 -0.03 0.03 -0.04 2.34 2.41 3i56P1 GLU 95 HG3 0.18 0.28 0.10 -0.04 2.34 2.87 3i56P1 SER 96 H -0.03 0.34 -0.30 -0.55 8.46 7.93 3i56P1 SER 96 HA -0.06 0.02 0.33 -0.75 4.49 4.03 3i56P1 SER 96 HB2 -0.01 0.10 0.17 -0.04 3.95 4.17 3i56P1 SER 96 HB3 -0.02 0.09 0.21 -0.04 3.93 4.18 3i56P1 ARG 97 H -0.09 0.52 -0.12 -0.55 8.46 8.22 3i56P1 ARG 97 HA -0.09 -0.04 0.34 -0.75 4.34 3.80 3i56P1 ARG 97 HB2 -0.07 0.07 0.29 -0.04 1.90 2.15 3i56P1 ARG 97 HB3 -0.10 0.07 0.06 -0.04 1.80 1.79 3i56P1 ARG 97 HG2 -0.02 -0.14 0.10 -0.04 1.67 1.58 3i56P1 ARG 97 HG3 -0.01 0.01 0.12 -0.04 1.67 1.75 3i56P1 ARG 97 HD2 0.05 0.26 0.12 -0.04 3.22 3.60 3i56P1 ARG 97 HD3 0.04 -0.11 0.02 -0.04 3.22 3.13 3i56P1 ILE 98 H -0.59 0.80 0.01 -0.55 8.25 7.92 3i56P1 ILE 98 HA -0.43 0.03 0.44 -0.75 4.18 3.46 3i56P1 ILE 98 HB -1.87 0.18 0.16 -0.04 1.89 0.31 3i56P1 ILE 98 HG12 -0.75 0.02 0.01 -0.04 1.49 0.73 3i56P1 ILE 98 HG13 -1.47 0.06 -0.01 -0.04 1.21 -0.25 3i56P1 ILE 98 HG23 -0.57 -0.01 -0.10 -0.04 0.93 0.20 3i56P1 ILE 98 HD13 -0.34 -0.05 -0.12 -0.04 0.88 0.32 3i56P1 ARG 99 H -0.25 0.51 -0.23 -0.55 8.46 7.94 3i56P1 ARG 99 HA -0.12 0.04 0.51 -0.75 4.34 4.01 3i56P1 ARG 99 HB2 -0.10 0.23 0.19 -0.04 1.90 2.18 3i56P1 ARG 99 HB3 -0.06 -0.07 0.05 -0.04 1.80 1.68 3i56P1 ARG 99 HG2 -0.07 -0.06 0.05 -0.04 1.67 1.55 3i56P1 ARG 99 HG3 -0.12 0.05 0.09 -0.04 1.67 1.64 3i56P1 ARG 99 HD2 -0.05 0.06 -0.01 -0.04 3.22 3.17 3i56P1 ARG 99 HD3 -0.03 -0.04 0.01 -0.04 3.22 3.11 3i56P1 ALA 100 H -0.12 0.45 -0.16 -0.55 8.40 8.02 3i56P1 ALA 100 HA -0.05 0.01 0.36 -0.75 4.34 3.91 3i56P1 ALA 100 HB3 -0.06 0.05 0.14 -0.04 1.41 1.50 3i56P1 GLN 101 H -0.13 0.39 -0.28 -0.55 8.47 7.91 3i56P1 GLN 101 HA -0.06 0.01 0.60 -0.75 4.36 4.16 3i56P1 GLN 101 HB2 -0.14 0.13 0.12 -0.04 2.15 2.22 3i56P1 GLN 101 HB3 -0.05 -0.04 0.00 -0.04 2.02 1.88 3i56P1 GLN 101 HG2 -0.04 -0.11 -0.11 -0.04 2.40 2.10 3i56P1 GLN 101 HG3 -0.07 0.06 -0.11 -0.04 2.39 2.23 3i56P1 GLN 101 HE21 0.06 0.52 -0.28 -0.04 6.97 7.22 3i56P1 GLN 101 HE22 0.00 -0.23 -0.42 -0.04 7.69 7.00 3i56P1 ARG 102 H -0.10 0.49 -0.13 -0.55 8.46 8.17 3i56P1 ARG 102 HA 0.04 0.03 0.48 -0.75 4.34 4.14 3i56P1 ARG 102 HB2 -0.04 0.11 0.18 -0.04 1.90 2.11 3i56P1 ARG 102 HB3 0.11 -0.05 0.06 -0.04 1.80 1.88 3i56P1 ARG 102 HG2 -0.33 -0.06 0.04 -0.04 1.67 1.27 3i56P1 ARG 102 HG3 -0.24 0.10 0.08 -0.04 1.67 1.56 3i56P1 ARG 102 HD2 -0.15 0.02 -0.04 -0.04 3.22 3.01 3i56P1 ARG 102 HD3 -0.04 -0.05 -0.00 -0.04 3.22 3.09 3i56P1 THR 103 H -0.01 0.37 -0.29 -0.55 8.28 7.81 3i56P1 THR 103 HA 0.04 0.07 0.53 -0.75 4.39 4.27 3i56P1 THR 103 HB -0.01 0.06 0.11 -0.04 4.32 4.44 3i56P1 THR 103 HG23 0.00 -0.02 -0.03 -0.04 1.22 1.14 3i56P1 LYS 104 H -0.00 0.34 -0.23 -0.55 8.42 7.97 3i56P1 LYS 104 HA 0.00 0.04 0.40 -0.75 4.32 4.01 3i56P1 LYS 104 HB2 -0.02 0.12 0.21 -0.04 1.87 2.14 3i56P1 LYS 104 HB3 -0.02 0.12 0.18 -0.04 1.79 2.02 3i56P1 LYS 104 HG2 -0.04 -0.01 0.03 -0.04 1.46 1.40 3i56P1 LYS 104 HG3 -0.02 -0.03 -0.09 -0.04 1.46 1.29 3i56P1 LYS 104 HD2 -0.01 -0.02 0.09 -0.04 1.69 1.71 3i56P1 LYS 104 HD3 -0.02 0.00 0.03 -0.04 1.68 1.66 3i56P1 LYS 104 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.92 3i56P1 LYS 104 HE3 -0.01 -0.03 0.00 -0.04 2.99 2.92 3i56P1 LEU 105 H 0.06 0.43 -0.22 -0.55 8.37 8.09 3i56P1 LEU 105 HA 0.11 0.02 0.36 -0.75 4.35 4.09 3i56P1 LEU 105 HB2 0.20 0.11 0.07 -0.04 1.64 1.98 3i56P1 LEU 105 HB3 0.32 -0.05 0.02 -0.04 1.64 1.89 3i56P1 LEU 105 HG -0.00 0.18 0.06 -0.04 1.64 1.83 3i56P1 LEU 105 HD13 -0.01 0.00 -0.15 -0.04 0.93 0.73 3i56P1 LEU 105 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.78 3i56P1 ARG 106 H 0.13 0.29 -0.49 -0.55 8.46 7.84 3i56P1 ARG 106 HA -0.00 0.03 0.46 -0.75 4.34 4.08 3i56P1 ARG 106 HB2 0.13 0.22 0.18 -0.04 1.90 2.39 3i56P1 ARG 106 HB3 0.05 0.12 0.14 -0.04 1.80 2.06 3i56P1 ARG 106 HG2 -0.01 -0.03 -0.05 -0.04 1.67 1.54 3i56P1 ARG 106 HG3 0.00 -0.03 0.05 -0.04 1.67 1.65 3i56P1 ARG 106 HD2 0.03 0.00 0.00 -0.04 3.22 3.21 3i56P1 ARG 106 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.16 3i56P1 GLU 107 H 0.03 0.42 -0.18 -0.55 8.60 8.32 3i56P1 GLU 107 HA -0.01 0.05 0.44 -0.75 4.29 4.02 3i56P1 GLU 107 HB2 0.01 0.17 0.22 -0.04 2.09 2.44 3i56P1 GLU 107 HB3 -0.00 -0.04 0.04 -0.04 1.99 1.95 3i56P1 GLU 107 HG2 -0.00 -0.05 0.04 -0.04 2.34 2.29 3i56P1 GLU 107 HG3 0.01 0.25 0.11 -0.04 2.34 2.66 3i56P1 LEU 108 H 0.02 0.44 -0.12 -0.55 8.37 8.17 3i56P1 LEU 108 HA -0.00 0.03 0.34 -0.75 4.35 3.96 3i56P1 LEU 108 HB2 0.05 0.10 0.06 -0.04 1.64 1.80 3i56P1 LEU 108 HB3 0.02 -0.07 -0.00 -0.04 1.64 1.55 3i56P1 LEU 108 HG 0.01 0.26 0.07 -0.04 1.64 1.94 3i56P1 LEU 108 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.81 3i56P1 LEU 108 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.81 3i56P1 ARG 109 H -0.04 0.33 -0.45 -0.55 8.46 7.74 3i56P1 ARG 109 HA -0.08 0.15 0.48 -0.75 4.34 4.15 3i56P1 ARG 109 HB2 -0.34 0.08 0.11 -0.04 1.90 1.70 3i56P1 ARG 109 HB3 -0.28 0.13 0.10 -0.04 1.80 1.70 3i56P1 ARG 109 HG2 -0.22 0.00 -0.02 -0.04 1.67 1.39 3i56P1 ARG 109 HG3 -0.25 -0.01 -0.05 -0.04 1.67 1.32 3i56P1 ARG 109 HD2 -0.43 -0.08 -0.03 -0.04 3.22 2.64 3i56P1 ARG 109 HD3 -1.56 -0.03 -0.04 -0.04 3.22 1.55 3i56P1 ASP 110 H -0.06 0.34 -0.24 -0.55 8.40 7.89 3i56P1 ASP 110 HA -0.06 0.07 0.53 -0.75 4.63 4.42 3i56P1 ASP 110 HB2 -0.03 0.13 0.21 -0.04 2.71 2.97 3i56P1 ASP 110 HB3 -0.03 -0.04 0.02 -0.04 2.70 2.61 3i56P1 GLU 111 H -0.03 0.28 -0.12 -0.55 8.60 8.19 3i56P1 GLU 111 HA -0.02 0.09 0.53 -0.75 4.29 4.14 3i56P1 GLU 111 HB2 -0.01 -0.04 0.11 -0.04 2.09 2.11 3i56P1 GLU 111 HB3 -0.01 -0.01 0.07 -0.04 1.99 1.99 3i56P1 GLU 111 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.30 3i56P1 GLU 111 HG3 -0.01 0.18 0.04 -0.04 2.34 2.50 3i56P1 GLY 112 H -0.03 0.18 -0.48 -0.55 8.43 7.56 3i56P1 GLY 112 HA2 -0.02 0.10 0.23 -0.51 4.01 3.81 3i56P1 GLY 112 HA3 -0.02 0.13 0.61 -0.51 4.01 4.22 3i56P1 THR 113 H -0.01 0.16 -0.09 -0.55 8.28 7.80 3i56P1 THR 113 HA -0.00 0.06 0.33 -0.75 4.39 4.02 3i56P1 THR 113 HB 0.01 -0.02 0.02 -0.04 4.32 4.28 3i56P1 THR 113 HG23 0.00 -0.01 0.01 -0.04 1.22 1.18 3i56P1 LEU 114 H 0.00 0.31 -0.21 -0.55 8.37 7.92 3i56P1 LEU 114 HA 0.03 0.14 0.86 -0.75 4.35 4.63 3i56P1 LEU 114 HB2 0.05 -0.02 -0.17 -0.04 1.64 1.47 3i56P1 LEU 114 HB3 0.10 -0.04 -0.09 -0.04 1.64 1.56 3i56P1 LEU 114 HG 0.04 -0.02 -0.30 -0.04 1.64 1.32 3i56P1 LEU 114 HD13 0.11 -0.00 -0.11 -0.04 0.93 0.89 3i56P1 LEU 114 HD23 0.05 0.03 -0.04 -0.04 0.89 0.90 3i56P1 SER 115 H 0.04 0.10 0.14 -0.55 8.46 8.18 3i56P1 SER 115 HA -0.00 0.26 0.63 -0.75 4.49 4.62 3i56P1 SER 115 HB2 0.02 -0.03 0.17 -0.04 3.95 4.06 3i56P1 SER 115 HB3 0.01 0.18 0.10 -0.04 3.93 4.18 3i56P1 SER 116 H 0.01 0.24 0.19 -0.55 8.46 8.35 3i56P1 SER 116 HA 0.06 0.12 0.38 -0.75 4.49 4.29 3i56P1 SER 116 HB2 0.03 0.05 0.09 -0.04 3.95 4.08 3i56P1 SER 116 HB3 -0.02 0.09 0.15 -0.04 3.93 4.11 3i56P1 SER 117 H 0.05 0.07 -0.24 -0.55 8.46 7.78 3i56P1 SER 117 HA 0.06 0.14 0.42 -0.75 4.49 4.36 3i56P1 SER 117 HB2 0.04 0.07 -0.02 -0.04 3.95 4.01 3i56P1 SER 117 HB3 0.03 0.05 0.06 -0.04 3.93 4.03 3i56P1 GLN 118 H 0.08 0.12 -0.22 -0.55 8.47 7.91 3i56P1 GLN 118 HA 0.08 0.14 0.56 -0.75 4.36 4.39 3i56P1 GLN 118 HB2 0.08 -0.00 0.17 -0.04 2.15 2.36 3i56P1 GLN 118 HB3 0.08 0.08 0.04 -0.04 2.02 2.18 3i56P1 GLN 118 HG2 0.05 0.08 0.04 -0.04 2.40 2.53 3i56P1 GLN 118 HG3 0.05 -0.11 0.03 -0.04 2.39 2.32 3i56P1 GLN 118 HE21 0.02 0.10 0.07 -0.04 6.97 7.12 3i56P1 GLN 118 HE22 0.03 0.02 0.05 -0.04 7.69 7.74 3i56P1 TYR 119 H 0.20 0.59 -0.06 -0.55 8.29 8.47 3i56P1 TYR 119 HA 0.06 0.04 0.34 -0.75 4.56 4.24 3i56P1 TYR 119 HB2 0.01 0.05 -0.03 -0.04 3.06 3.05 3i56P1 TYR 119 HB3 0.00 0.04 0.08 -0.04 2.98 3.06 3i56P1 TYR 119 HD2 -0.01 0.04 -0.06 -0.04 7.15 7.08 3i56P1 TYR 119 HE2 -0.09 -0.03 -0.23 -0.04 6.85 6.46 3i56P1 ARG 120 H 0.14 0.39 -0.30 -0.55 8.46 8.13 3i56P1 ARG 120 HA -0.10 0.02 0.37 -0.75 4.34 3.88 3i56P1 ARG 120 HB2 0.07 0.18 0.15 -0.04 1.90 2.27 3i56P1 ARG 120 HB3 0.05 0.07 0.03 -0.04 1.80 1.92 3i56P1 ARG 120 HG2 0.03 0.01 -0.01 -0.04 1.67 1.65 3i56P1 ARG 120 HG3 0.03 -0.03 -0.02 -0.04 1.67 1.61 3i56P1 ARG 120 HD2 -0.04 -0.01 0.02 -0.04 3.22 3.15 3i56P1 ARG 120 HD3 -0.00 0.01 0.00 -0.04 3.22 3.19 3i56P1 ASP 121 H 0.07 0.28 -0.36 -0.55 8.40 7.84 3i56P1 ASP 121 HA 0.06 0.04 0.41 -0.75 4.63 4.39 3i56P1 ASP 121 HB2 0.07 0.07 0.16 -0.04 2.71 2.98 3i56P1 ASP 121 HB3 0.11 0.12 0.16 -0.04 2.70 3.04 3i56P1 LEU 122 H 0.08 0.39 -0.24 -0.55 8.37 8.05 3i56P1 LEU 122 HA 0.20 0.08 0.48 -0.75 4.35 4.36 3i56P1 LEU 122 HB2 0.06 0.07 0.12 -0.04 1.64 1.85 3i56P1 LEU 122 HB3 0.05 -0.05 -0.01 -0.04 1.64 1.58 3i56P1 LEU 122 HG 0.16 0.04 -0.02 -0.04 1.64 1.79 3i56P1 LEU 122 HD13 0.08 -0.01 -0.09 -0.04 0.93 0.86 3i56P1 LEU 122 HD23 0.22 0.00 -0.07 -0.04 0.89 1.00 3i56P1 TYR 123 H -0.01 0.69 0.03 -0.55 8.29 8.45 3i56P1 TYR 123 HA -0.12 0.02 0.42 -0.75 4.56 4.11 3i56P1 TYR 123 HB2 -0.71 0.07 0.09 -0.04 3.06 2.47 3i56P1 TYR 123 HB3 -0.29 0.03 0.11 -0.04 2.98 2.80 3i56P1 TYR 123 HD2 -0.18 0.01 -0.12 -0.04 7.15 6.83 3i56P1 TYR 123 HE2 -0.00 0.01 -0.03 -0.04 6.85 6.79 3i56P1 ASP 124 H 0.10 0.48 -0.18 -0.55 8.40 8.26 3i56P1 ASP 124 HA 0.04 0.05 0.48 -0.75 4.63 4.44 3i56P1 ASP 124 HB2 0.05 0.16 0.10 -0.04 2.71 2.98 3i56P1 ASP 124 HB3 0.04 -0.02 0.02 -0.04 2.70 2.69 3i56P1 LYS 125 H 0.03 0.25 -0.44 -0.55 8.42 7.71 3i56P1 LYS 125 HA -0.11 0.09 0.42 -0.75 4.32 3.97 3i56P1 LYS 125 HB2 0.04 0.12 0.19 -0.04 1.87 2.17 3i56P1 LYS 125 HB3 -0.46 -0.08 -0.03 -0.04 1.79 1.19 3i56P1 LYS 125 HG2 -0.14 -0.04 0.02 -0.04 1.46 1.25 3i56P1 LYS 125 HG3 -0.02 0.04 0.02 -0.04 1.46 1.46 3i56P1 LYS 125 HD2 0.08 0.04 -0.07 -0.04 1.69 1.70 3i56P1 LYS 125 HD3 -0.16 -0.03 -0.04 -0.04 1.68 1.41 3i56P1 LYS 125 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 3i56P1 LYS 125 HE3 0.05 0.01 0.00 -0.04 2.99 3.02 3i56P1 ALA 126 H 0.03 0.42 -0.23 -0.55 8.40 8.06 3i56P1 ALA 126 HA 0.02 -0.06 0.50 -0.75 4.34 4.05 3i56P1 ALA 126 HB3 0.03 0.05 0.11 -0.04 1.41 1.56 3i56P1 GLY 127 H -0.10 0.43 -0.19 -0.55 8.43 8.02 3i56P1 GLY 127 HA2 0.12 0.03 0.39 -0.51 4.01 4.04 3i56P1 GLY 127 HA3 -0.03 0.05 0.30 -0.51 4.01 3.82 3i56P1 GLY 128 H -0.02 0.10 -0.89 -0.55 8.43 7.08 3i56P1 GLY 128 HA2 -0.01 0.11 0.71 -0.51 4.01 4.31 3i56P1 GLY 128 HA3 -0.04 0.02 0.25 -0.51 4.01 3.73 3i56P1 GLY 129 H 0.11 0.31 -0.35 -0.55 8.43 7.95 3i56P1 GLY 129 HA2 0.21 0.07 0.29 -0.51 4.01 4.08 3i56P1 GLY 129 HA3 0.07 0.04 0.37 -0.51 4.01 3.98 3i56P1 GLU 130 H -0.32 0.41 0.09 -0.55 8.60 8.24 3i56P1 GLU 130 HA -0.26 0.14 0.56 -0.75 4.29 3.98 3i56P1 GLU 130 HB2 -1.15 -0.01 -0.08 -0.04 2.09 0.81 3i56P1 GLU 130 HB3 -0.71 -0.04 -0.00 -0.04 1.99 1.19 3i56P1 GLU 130 HG2 -0.27 0.07 -0.11 -0.04 2.34 1.99 3i56P1 GLU 130 HG3 -0.34 -0.07 -0.00 -0.04 2.34 1.89 3i56P1 PHE 131 H -0.30 0.12 -0.10 -0.55 8.34 7.51 3i56P1 PHE 131 HA -0.04 0.14 0.81 -0.75 4.62 4.77 3i56P1 PHE 131 HB2 -0.06 0.01 -0.01 -0.04 3.15 3.04 3i56P1 PHE 131 HB3 -0.04 -0.02 -0.13 -0.04 3.06 2.82 3i56P1 PHE 131 HD2 -0.11 0.04 -0.13 -0.04 7.28 7.03 3i56P1 PHE 131 HE2 -0.57 0.12 -0.06 -0.04 7.38 6.83 3i56P1 PHE 131 HZ -0.46 0.01 -0.07 -0.04 7.32 6.76 3i56P1 ASP 132 H 0.11 0.12 0.03 -0.55 8.40 8.12 3i56P1 ASP 132 HA 0.07 0.14 0.41 -0.75 4.63 4.49 3i56P1 ASP 132 HB2 0.06 -0.16 0.17 -0.04 2.71 2.74 3i56P1 ASP 132 HB3 0.05 0.01 0.03 -0.04 2.70 2.75 3i56P1 SER 133 H 0.06 -0.02 0.04 -0.55 8.46 7.99 3i56P1 SER 133 HA 0.02 0.33 0.78 -0.75 4.49 4.86 3i56P1 SER 133 HB2 0.01 -0.03 0.18 -0.04 3.95 4.07 3i56P1 SER 133 HB3 0.02 0.13 -0.03 -0.04 3.93 4.01 3i56P1 VAL 134 H -0.01 0.22 0.15 -0.55 8.24 8.05 3i56P1 VAL 134 HA -0.05 0.17 0.51 -0.75 4.13 4.01 3i56P1 VAL 134 HB -0.02 -0.01 0.13 -0.04 2.12 2.18 3i56P1 VAL 134 HG13 -0.03 0.02 -0.02 -0.04 0.97 0.89 3i56P1 VAL 134 HG23 -0.04 0.04 -0.08 -0.04 0.95 0.83 3i56P1 ALA 135 H -0.00 0.09 -0.01 -0.55 8.40 7.93 3i56P1 ALA 135 HA -0.01 0.13 0.37 -0.75 4.34 4.08 3i56P1 ALA 135 HB3 0.01 0.04 0.07 -0.04 1.41 1.48 3i56P1 ASP 136 H 0.02 0.00 -0.49 -0.55 8.40 7.39 3i56P1 ASP 136 HA 0.06 0.16 0.39 -0.75 4.63 4.48 3i56P1 ASP 136 HB2 0.07 -0.12 0.08 -0.04 2.71 2.69 3i56P1 ASP 136 HB3 0.13 0.09 -0.00 -0.04 2.70 2.88 3i56P1 LEU 137 H -0.06 0.18 -0.45 -0.55 8.37 7.49 3i56P1 LEU 137 HA -0.78 0.10 0.43 -0.75 4.35 3.35 3i56P1 LEU 137 HB2 -0.41 0.02 0.08 -0.04 1.64 1.30 3i56P1 LEU 137 HB3 -0.18 0.18 0.23 -0.04 1.64 1.82 3i56P1 LEU 137 HG -0.25 -0.01 -0.21 -0.04 1.64 1.13 3i56P1 LEU 137 HD13 -0.77 -0.01 -0.03 -0.04 0.93 0.08 3i56P1 LEU 137 HD23 -0.13 -0.01 0.05 -0.04 0.89 0.75 3i56P1 GLU 138 H -0.08 0.38 -0.09 -0.55 8.60 8.27 3i56P1 GLU 138 HA -0.05 0.03 0.38 -0.75 4.29 3.90 3i56P1 GLU 138 HB2 -0.02 0.09 0.14 -0.04 2.09 2.26 3i56P1 GLU 138 HB3 -0.02 0.01 0.05 -0.04 1.99 1.99 3i56P1 GLU 138 HG2 -0.04 -0.02 0.02 -0.04 2.34 2.26 3i56P1 GLU 138 HG3 -0.05 0.12 0.08 -0.04 2.34 2.44 3i56P1 ARG 139 H 0.01 0.28 -0.32 -0.55 8.46 7.88 3i56P1 ARG 139 HA 0.02 0.04 0.26 -0.75 4.34 3.91 3i56P1 ARG 139 HB2 0.06 -0.02 0.12 -0.04 1.90 2.02 3i56P1 ARG 139 HB3 0.06 0.03 0.02 -0.04 1.80 1.87 3i56P1 ARG 139 HG2 0.02 -0.00 0.04 -0.04 1.67 1.69 3i56P1 ARG 139 HG3 0.02 0.10 0.06 -0.04 1.67 1.81 3i56P1 ARG 139 HD2 0.04 0.03 -0.00 -0.04 3.22 3.25 3i56P1 ARG 139 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.15 3i56P1 TYR 140 H 0.11 0.17 -0.68 -0.55 8.29 7.34 3i56P1 TYR 140 HA 0.05 0.17 0.56 -0.75 4.56 4.58 3i56P1 TYR 140 HB2 0.18 0.01 0.03 -0.04 3.06 3.24 3i56P1 TYR 140 HB3 -0.06 0.09 0.10 -0.04 2.98 3.07 3i56P1 TYR 140 HD2 0.10 0.01 -0.14 -0.04 7.15 7.09 3i56P1 TYR 140 HE2 0.12 -0.04 -0.06 -0.04 6.85 6.83 3i56P1 ILE 141 H 0.06 0.33 -0.03 -0.55 8.25 8.06 3i56P1 ILE 141 HA 0.02 -0.03 0.36 -0.75 4.18 3.78 3i56P1 ILE 141 HB -0.01 0.07 0.18 -0.04 1.89 2.09 3i56P1 ILE 141 HG12 0.03 -0.06 -0.01 -0.04 1.49 1.41 3i56P1 ILE 141 HG13 -0.02 0.20 0.06 -0.04 1.21 1.41 3i56P1 ILE 141 HG23 0.00 -0.03 -0.09 -0.04 0.93 0.78 3i56P1 ILE 141 HD13 -0.06 -0.05 -0.12 -0.04 0.88 0.61 3i56P1 ASP 142 H -0.01 0.51 -0.21 -0.55 8.40 8.14 3i56P1 ASP 142 HA -0.02 -0.04 0.44 -0.75 4.63 4.25 3i56P1 ASP 142 HB2 -0.01 0.07 0.12 -0.04 2.71 2.86 3i56P1 ASP 142 HB3 -0.01 -0.05 0.04 -0.04 2.70 2.64 3i56P1 ALA 143 H -0.05 0.24 0.15 -0.55 8.40 8.19 3i56P1 ALA 143 HA -0.07 -0.00 0.18 -0.75 4.34 3.70 3i56P1 ALA 143 HB3 -0.04 0.03 -0.03 -0.04 1.41 1.33