============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 5 0.840 95.605 112.462 6.380 -99.200 -91.000 TYR 7 0.840 103.321 105.150 6.637 -99.200 -91.000 TRP 12 1.040 101.034 110.444 18.200 -99.200 -91.000 TRP6 12 1.020 101.281 111.314 20.394 -99.200 -91.000 TRP 25 1.040 114.082 113.356 27.002 -99.200 -91.000 TRP6 25 1.020 115.834 114.841 26.365 -99.200 -91.000 TRP 31 1.040 104.107 120.539 24.327 -99.200 -91.000 TRP6 31 1.020 103.149 118.371 24.085 -99.200 -91.000 TYR 54 0.840 92.258 120.357 12.044 -99.200 -91.000 HIS 77 0.900 86.550 114.200 58.767 -99.200 -91.000 PHE 109 1.000 90.641 129.313 22.995 -99.200 -91.000 TYR 118 0.840 94.095 115.469 19.259 -99.200 -91.000 TRP 128 1.040 100.983 118.936 28.445 -99.200 -91.000 TRP6 128 1.020 102.830 117.782 29.390 -99.200 -91.000 HIS 129 0.900 93.856 114.733 27.939 -99.200 -91.000 HIS 138 0.900 84.450 132.622 9.698 -99.200 -91.000 TRP 149 1.040 77.412 118.880 13.792 -99.200 -91.000 TRP6 149 1.020 78.059 118.700 16.072 -99.200 -91.000 PHE 160 1.000 81.467 124.974 30.196 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i56M1 ALA 1 HA 0.01 -0.07 0.17 -0.75 4.34 3.69 3i56M1 ALA 1 HB3 0.02 -0.02 0.02 -0.04 1.41 1.39 3i56M1 ARG 2 H 0.03 0.04 0.07 -0.55 8.46 8.05 3i56M1 ARG 2 HA 0.00 0.01 0.39 -0.75 4.34 3.98 3i56M1 ARG 2 HB2 0.10 -0.01 0.07 -0.04 1.90 2.01 3i56M1 ARG 2 HB3 -0.06 0.04 0.02 -0.04 1.80 1.75 3i56M1 ARG 2 HG2 -0.08 0.01 0.04 -0.04 1.67 1.60 3i56M1 ARG 2 HG3 -0.02 -0.00 0.07 -0.04 1.67 1.68 3i56M1 ARG 2 HD2 -0.13 0.02 -0.00 -0.04 3.22 3.07 3i56M1 ARG 2 HD3 -0.07 0.00 -0.00 -0.04 3.22 3.11 3i56M1 SER 3 H 0.03 0.03 0.20 -0.55 8.46 8.17 3i56M1 SER 3 HA -0.01 0.26 0.69 -0.75 4.49 4.68 3i56M1 SER 3 HB2 -0.06 -0.06 0.19 -0.04 3.95 3.98 3i56M1 SER 3 HB3 0.05 0.21 0.14 -0.04 3.93 4.29 3i56M1 ALA 4 H -0.21 0.24 0.17 -0.55 8.40 8.05 3i56M1 ALA 4 HA 0.12 0.17 0.46 -0.75 4.34 4.34 3i56M1 ALA 4 HB3 -0.17 0.04 0.10 -0.04 1.41 1.33 3i56M1 TYR 5 H -0.21 0.10 -0.15 -0.55 8.29 7.48 3i56M1 TYR 5 HA 0.07 0.07 0.37 -0.75 4.56 4.32 3i56M1 TYR 5 HB2 0.04 0.04 0.07 -0.04 3.06 3.16 3i56M1 TYR 5 HB3 0.03 -0.01 0.04 -0.04 2.98 3.00 3i56M1 TYR 5 HD2 0.04 -0.01 -0.03 -0.04 7.15 7.11 3i56M1 TYR 5 HE2 0.04 0.06 -0.02 -0.04 6.85 6.88 3i56M1 SER 6 H 0.14 0.16 -0.31 -0.55 8.46 7.90 3i56M1 SER 6 HA 0.05 0.05 0.28 -0.75 4.49 4.12 3i56M1 SER 6 HB2 -0.07 0.06 0.12 -0.04 3.95 4.01 3i56M1 SER 6 HB3 0.02 -0.04 0.13 -0.04 3.93 3.99 3i56M1 TYR 7 H 0.26 0.30 -0.73 -0.55 8.29 7.57 3i56M1 TYR 7 HA 0.04 0.12 0.62 -0.75 4.56 4.59 3i56M1 TYR 7 HB2 0.03 0.27 0.11 -0.04 3.06 3.43 3i56M1 TYR 7 HB3 0.03 -0.02 -0.01 -0.04 2.98 2.95 3i56M1 TYR 7 HD2 0.01 0.04 0.02 -0.04 7.15 7.18 3i56M1 TYR 7 HE2 -0.00 0.02 -0.09 -0.04 6.85 6.74 3i56M1 ILE 8 H 0.21 0.35 0.01 -0.55 8.25 8.27 3i56M1 ILE 8 HA 0.23 0.12 0.52 -0.75 4.18 4.29 3i56M1 ILE 8 HB 0.16 0.02 0.19 -0.04 1.89 2.22 3i56M1 ILE 8 HG12 0.17 0.06 0.06 -0.04 1.49 1.73 3i56M1 ILE 8 HG13 0.20 0.13 0.14 -0.04 1.21 1.64 3i56M1 ILE 8 HG23 0.21 -0.03 0.07 -0.04 0.93 1.14 3i56M1 ILE 8 HD13 0.21 -0.04 0.02 -0.04 0.88 1.03 3i56M1 ARG 9 H 0.14 0.34 -0.14 -0.55 8.46 8.24 3i56M1 ARG 9 HA 0.14 0.05 0.33 -0.75 4.34 4.10 3i56M1 ARG 9 HB2 0.06 -0.02 0.02 -0.04 1.90 1.92 3i56M1 ARG 9 HB3 0.05 0.13 0.05 -0.04 1.80 1.99 3i56M1 ARG 9 HG2 0.05 0.05 -0.15 -0.04 1.67 1.57 3i56M1 ARG 9 HG3 0.03 -0.03 -0.03 -0.04 1.67 1.60 3i56M1 ARG 9 HD2 0.01 0.04 -0.07 -0.04 3.22 3.17 3i56M1 ARG 9 HD3 0.02 -0.06 -0.09 -0.04 3.22 3.05 3i56M1 ASP 10 H 0.06 0.35 -0.23 -0.55 8.40 8.03 3i56M1 ASP 10 HA 0.04 0.06 0.33 -0.75 4.63 4.30 3i56M1 ASP 10 HB2 -0.05 0.26 0.24 -0.04 2.71 3.11 3i56M1 ASP 10 HB3 0.01 0.03 0.04 -0.04 2.70 2.73 3i56M1 ALA 11 H 0.12 0.21 -0.64 -0.55 8.40 7.55 3i56M1 ALA 11 HA -0.02 0.03 0.40 -0.75 4.34 4.00 3i56M1 ALA 11 HB3 0.02 0.05 0.11 -0.04 1.41 1.55 3i56M1 TRP 12 H 0.29 0.33 -0.23 -0.55 7.97 7.82 3i56M1 TRP 12 HA 0.03 0.08 0.42 -0.75 4.62 4.41 3i56M1 TRP 12 HB2 0.02 0.06 0.12 -0.04 3.23 3.39 3i56M1 TRP 12 HB3 0.03 -0.02 0.10 -0.04 3.23 3.29 3i56M1 TRP 12 HD1 0.03 0.26 0.08 -0.04 7.22 7.55 3i56M1 TRP 12 HE1 0.05 0.03 -0.02 -0.04 10.20 10.21 3i56M1 TRP 12 HE3 0.06 0.01 0.02 -0.04 7.59 7.64 3i56M1 TRP 12 HZ2 0.11 -0.00 -0.04 -0.04 7.44 7.46 3i56M1 TRP 12 HZ3 0.11 -0.08 -0.22 -0.04 7.13 6.90 3i56M1 TRP 12 HH2 0.17 0.16 -0.10 -0.04 7.19 7.38 3i56M1 LYS 13 H 0.10 0.26 -0.60 -0.55 8.42 7.63 3i56M1 LYS 13 HA 0.11 0.04 0.44 -0.75 4.32 4.16 3i56M1 LYS 13 HB2 0.04 0.20 0.08 -0.04 1.87 2.15 3i56M1 LYS 13 HB3 0.04 -0.04 0.02 -0.04 1.79 1.77 3i56M1 LYS 13 HG2 0.06 -0.03 0.00 -0.04 1.46 1.45 3i56M1 LYS 13 HG3 0.08 0.14 -0.03 -0.04 1.46 1.61 3i56M1 LYS 13 HD2 0.02 0.03 0.04 -0.04 1.69 1.74 3i56M1 LYS 13 HD3 0.02 -0.02 0.00 -0.04 1.68 1.65 3i56M1 LYS 13 HE2 0.03 -0.01 -0.05 -0.04 2.99 2.92 3i56M1 LYS 13 HE3 0.03 -0.04 -0.16 -0.04 2.99 2.78 3i56M1 ASN 14 H -0.00 0.28 -0.38 -0.55 8.53 7.87 3i56M1 ASN 14 HA 0.01 0.19 0.76 -0.75 4.76 4.96 3i56M1 ASN 14 HB2 -0.03 0.04 0.13 -0.04 2.88 2.98 3i56M1 ASN 14 HB3 -0.03 -0.13 0.11 -0.04 2.79 2.70 3i56M1 ASN 14 HD21 0.01 0.01 -0.08 -0.04 7.03 6.93 3i56M1 ASN 14 HD22 -0.00 0.01 -0.07 -0.04 7.74 7.63 3i56M1 PRO 15 HA -0.40 0.14 0.49 -0.51 4.44 4.16 3i56M1 PRO 15 HB2 -0.16 0.00 0.07 -0.04 2.28 2.15 3i56M1 PRO 15 HB3 -0.37 0.03 0.06 -0.04 2.02 1.70 3i56M1 PRO 15 HG2 0.04 0.01 -0.03 -0.04 2.03 2.01 3i56M1 PRO 15 HG3 0.17 0.02 0.01 -0.04 2.03 2.19 3i56M1 PRO 15 HD2 0.04 0.13 0.03 -0.04 3.68 3.84 3i56M1 PRO 15 HD3 0.10 0.38 -0.23 -0.04 3.65 3.86 3i56M1 GLY 16 H -0.06 0.05 -0.58 -0.55 8.43 7.29 3i56M1 GLY 16 HA2 -0.05 0.20 0.82 -0.51 4.01 4.46 3i56M1 GLY 16 HA3 -0.02 0.01 0.26 -0.51 4.01 3.75 3i56M1 ASP 17 H -0.09 0.41 -0.07 -0.55 8.40 8.10 3i56M1 ASP 17 HA -0.06 0.20 0.91 -0.75 4.63 4.92 3i56M1 ASP 17 HB2 -0.05 0.13 0.12 -0.04 2.71 2.86 3i56M1 ASP 17 HB3 -0.04 -0.05 0.10 -0.04 2.70 2.66 3i56M1 GLY 18 H -0.05 0.15 0.16 -0.55 8.43 8.14 3i56M1 GLY 18 HA2 -0.05 0.09 0.36 -0.51 4.01 3.90 3i56M1 GLY 18 HA3 -0.06 0.03 0.41 -0.51 4.01 3.88 3i56M1 GLN 19 H -0.06 0.18 0.21 -0.55 8.47 8.26 3i56M1 GLN 19 HA -0.06 0.10 0.47 -0.75 4.36 4.11 3i56M1 GLN 19 HB2 -0.04 0.02 0.13 -0.04 2.15 2.21 3i56M1 GLN 19 HB3 -0.04 0.04 0.06 -0.04 2.02 2.03 3i56M1 GLN 19 HG2 -0.04 0.03 0.06 -0.04 2.40 2.41 3i56M1 GLN 19 HG3 -0.03 -0.03 0.09 -0.04 2.39 2.37 3i56M1 GLN 19 HE21 -0.02 0.02 0.01 -0.04 6.97 6.94 3i56M1 GLN 19 HE22 -0.03 0.01 0.02 -0.04 7.69 7.64 3i56M1 LEU 20 H -0.12 0.21 -0.07 -0.55 8.37 7.84 3i56M1 LEU 20 HA -0.16 0.04 0.51 -0.75 4.35 3.99 3i56M1 LEU 20 HB2 -0.29 -0.06 0.08 -0.04 1.64 1.33 3i56M1 LEU 20 HB3 -0.30 0.24 0.07 -0.04 1.64 1.60 3i56M1 LEU 20 HG -0.63 0.08 -0.04 -0.04 1.64 1.01 3i56M1 LEU 20 HD13 -0.42 -0.03 0.03 -0.04 0.93 0.47 3i56M1 LEU 20 HD23 -1.47 0.02 -0.16 -0.04 0.89 -0.76 3i56M1 ALA 21 H -0.12 0.34 -0.49 -0.55 8.40 7.59 3i56M1 ALA 21 HA -0.09 0.18 0.32 -0.75 4.34 4.00 3i56M1 ALA 21 HB3 -0.08 0.03 -0.26 -0.04 1.41 1.06 3i56M1 GLU 22 H -0.08 0.20 -0.33 -0.55 8.60 7.85 3i56M1 GLU 22 HA -0.07 0.06 0.32 -0.75 4.29 3.84 3i56M1 GLU 22 HB2 -0.10 0.01 0.08 -0.04 2.09 2.05 3i56M1 GLU 22 HB3 -0.06 0.13 0.09 -0.04 1.99 2.11 3i56M1 GLU 22 HG2 -0.05 -0.01 -0.02 -0.04 2.34 2.23 3i56M1 GLU 22 HG3 -0.16 -0.00 0.02 -0.04 2.34 2.16 3i56M1 LEU 23 H -0.07 0.28 -0.27 -0.55 8.37 7.76 3i56M1 LEU 23 HA -0.04 0.04 0.42 -0.75 4.35 4.02 3i56M1 LEU 23 HB2 -0.08 0.07 0.25 -0.04 1.64 1.83 3i56M1 LEU 23 HB3 -0.08 0.02 -0.05 -0.04 1.64 1.49 3i56M1 LEU 23 HG -0.03 0.01 0.03 -0.04 1.64 1.61 3i56M1 LEU 23 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.86 3i56M1 LEU 23 HD23 -0.02 -0.01 0.03 -0.04 0.89 0.85 3i56M1 GLN 24 H -0.10 0.71 -0.06 -0.55 8.47 8.46 3i56M1 GLN 24 HA -0.31 -0.01 0.58 -0.75 4.36 3.87 3i56M1 GLN 24 HB2 -0.09 0.18 0.21 -0.04 2.15 2.42 3i56M1 GLN 24 HB3 -0.10 -0.06 0.06 -0.04 2.02 1.88 3i56M1 GLN 24 HG2 -0.24 0.04 0.09 -0.04 2.40 2.24 3i56M1 GLN 24 HG3 -0.19 0.06 0.07 -0.04 2.39 2.29 3i56M1 GLN 24 HE21 0.31 0.26 0.12 -0.04 6.97 7.62 3i56M1 GLN 24 HE22 0.13 -0.07 0.06 -0.04 7.69 7.78 3i56M1 TRP 25 H 0.13 0.46 -0.15 -0.55 7.97 7.87 3i56M1 TRP 25 HA -0.11 0.00 0.30 -0.75 4.62 4.06 3i56M1 TRP 25 HB2 -0.08 0.12 0.15 -0.04 3.23 3.37 3i56M1 TRP 25 HB3 -0.09 0.12 0.09 -0.04 3.23 3.30 3i56M1 TRP 25 HD1 -0.04 -0.00 0.03 -0.04 7.22 7.17 3i56M1 TRP 25 HE1 -0.02 -0.02 0.01 -0.04 10.20 10.13 3i56M1 TRP 25 HE3 -0.07 0.08 -0.23 -0.04 7.59 7.32 3i56M1 TRP 25 HZ2 -0.02 -0.01 -0.00 -0.04 7.44 7.36 3i56M1 TRP 25 HZ3 -0.04 -0.01 -0.04 -0.04 7.13 7.00 3i56M1 TRP 25 HH2 -0.03 -0.01 -0.01 -0.04 7.19 7.10 3i56M1 GLN 26 H 0.04 0.20 -0.59 -0.55 8.47 7.57 3i56M1 GLN 26 HA -0.13 0.10 0.61 -0.75 4.36 4.19 3i56M1 GLN 26 HB2 -0.03 0.11 0.17 -0.04 2.15 2.36 3i56M1 GLN 26 HB3 -0.04 -0.05 -0.03 -0.04 2.02 1.85 3i56M1 GLN 26 HG2 0.20 -0.04 0.01 -0.04 2.40 2.53 3i56M1 GLN 26 HG3 0.31 0.13 0.03 -0.04 2.39 2.82 3i56M1 GLN 26 HE21 0.02 -0.06 -0.05 -0.04 6.97 6.84 3i56M1 GLN 26 HE22 0.08 0.01 -0.03 -0.04 7.69 7.71 3i56M1 ARG 27 H -0.34 0.58 0.10 -0.55 8.46 8.25 3i56M1 ARG 27 HA -0.46 0.05 0.51 -0.75 4.34 3.68 3i56M1 ARG 27 HB2 -0.88 0.07 0.24 -0.04 1.90 1.30 3i56M1 ARG 27 HB3 -1.82 -0.05 -0.02 -0.04 1.80 -0.14 3i56M1 ARG 27 HG2 -0.22 -0.05 0.05 -0.04 1.67 1.42 3i56M1 ARG 27 HG3 -0.23 0.11 0.11 -0.04 1.67 1.62 3i56M1 ARG 27 HD2 -0.31 0.03 -0.03 -0.04 3.22 2.87 3i56M1 ARG 27 HD3 -0.07 -0.04 -0.01 -0.04 3.22 3.06 3i56M1 GLN 28 H -0.73 0.68 0.01 -0.55 8.47 7.88 3i56M1 GLN 28 HA -0.90 -0.01 0.32 -0.75 4.36 3.02 3i56M1 GLN 28 HB2 -0.33 0.16 0.04 -0.04 2.15 1.99 3i56M1 GLN 28 HB3 -0.16 -0.07 0.00 -0.04 2.02 1.75 3i56M1 GLN 28 HG2 -0.83 -0.05 -0.04 -0.04 2.40 1.45 3i56M1 GLN 28 HG3 -0.65 0.08 0.09 -0.04 2.39 1.88 3i56M1 GLN 28 HE21 0.23 0.08 -0.09 -0.04 6.97 7.14 3i56M1 GLN 28 HE22 0.10 0.05 -0.02 -0.04 7.69 7.78 3i56M1 GLN 29 H -0.38 0.27 -0.69 -0.55 8.47 7.12 3i56M1 GLN 29 HA -0.16 0.03 0.29 -0.75 4.36 3.77 3i56M1 GLN 29 HB2 -0.28 0.27 0.10 -0.04 2.15 2.20 3i56M1 GLN 29 HB3 -0.20 -0.04 -0.01 -0.04 2.02 1.73 3i56M1 GLN 29 HG2 -0.38 -0.08 0.04 -0.04 2.40 1.94 3i56M1 GLN 29 HG3 -0.57 0.16 0.08 -0.04 2.39 2.03 3i56M1 GLN 29 HE21 -0.67 -0.12 0.02 -0.04 6.97 6.16 3i56M1 GLN 29 HE22 -0.69 0.37 0.30 -0.04 7.69 7.63 3i56M1 GLU 30 H -0.23 0.40 -0.15 -0.55 8.60 8.08 3i56M1 GLU 30 HA -0.00 0.11 0.64 -0.75 4.29 4.28 3i56M1 GLU 30 HB2 -0.08 0.11 0.18 -0.04 2.09 2.27 3i56M1 GLU 30 HB3 0.06 -0.04 0.03 -0.04 1.99 2.00 3i56M1 GLU 30 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.29 3i56M1 GLU 30 HG3 -0.08 0.02 -0.01 -0.04 2.34 2.23 3i56M1 TRP 31 H -0.05 0.43 -0.08 -0.55 7.97 7.72 3i56M1 TRP 31 HA -0.06 0.02 0.32 -0.75 4.62 4.15 3i56M1 TRP 31 HB2 -0.60 0.05 0.06 -0.04 3.23 2.70 3i56M1 TRP 31 HB3 -0.50 -0.00 -0.09 -0.04 3.23 2.60 3i56M1 TRP 31 HD1 -0.15 -0.03 -0.13 -0.04 7.22 6.87 3i56M1 TRP 31 HE1 -0.12 -0.03 -0.06 -0.04 10.20 9.95 3i56M1 TRP 31 HE3 -2.55 0.00 -0.13 -0.04 7.59 4.87 3i56M1 TRP 31 HZ2 -0.07 -0.05 -0.03 -0.04 7.44 7.25 3i56M1 TRP 31 HZ3 -0.29 0.17 -0.05 -0.04 7.13 6.91 3i56M1 TRP 31 HH2 0.02 0.03 0.03 -0.04 7.19 7.24 3i56M1 ARG 32 H 0.20 0.48 -0.22 -0.55 8.46 8.37 3i56M1 ARG 32 HA 0.42 0.03 0.35 -0.75 4.34 4.39 3i56M1 ARG 32 HB2 0.11 0.10 0.05 -0.04 1.90 2.13 3i56M1 ARG 32 HB3 0.15 -0.04 0.02 -0.04 1.80 1.88 3i56M1 ARG 32 HG2 0.39 -0.09 0.00 -0.04 1.67 1.93 3i56M1 ARG 32 HG3 0.44 0.15 0.05 -0.04 1.67 2.27 3i56M1 ARG 32 HD2 0.05 0.05 -0.05 -0.04 3.22 3.23 3i56M1 ARG 32 HD3 0.11 -0.05 -0.02 -0.04 3.22 3.22 3i56M1 ASN 33 H 0.13 0.18 -0.64 -0.55 8.53 7.65 3i56M1 ASN 33 HA 0.07 0.11 0.70 -0.75 4.76 4.89 3i56M1 ASN 33 HB2 0.05 0.09 0.10 -0.04 2.88 3.08 3i56M1 ASN 33 HB3 0.04 -0.08 0.12 -0.04 2.79 2.83 3i56M1 ASN 33 HD21 -0.00 -0.07 0.01 -0.04 7.03 6.92 3i56M1 ASN 33 HD22 0.01 -0.02 0.05 -0.04 7.74 7.73 3i56M1 GLU 34 H 0.16 0.22 -0.36 -0.55 8.60 8.07 3i56M1 GLU 34 HA 0.07 0.02 0.58 -0.75 4.29 4.20 3i56M1 GLU 34 HB2 0.15 0.18 0.13 -0.04 2.09 2.50 3i56M1 GLU 34 HB3 0.06 -0.15 0.07 -0.04 1.99 1.93 3i56M1 GLU 34 HG2 0.07 -0.05 -0.01 -0.04 2.34 2.31 3i56M1 GLU 34 HG3 0.13 0.28 -0.05 -0.04 2.34 2.66 3i56M1 GLY 35 H 0.04 -0.00 0.03 -0.55 8.43 7.95 3i56M1 GLY 35 HA2 0.04 0.15 0.37 -0.51 4.01 4.05 3i56M1 GLY 35 HA3 0.02 -0.06 0.32 -0.51 4.01 3.78 3i56M1 ALA 36 H 0.00 0.08 0.14 -0.55 8.40 8.07 3i56M1 ALA 36 HA 0.01 0.16 0.65 -0.75 4.34 4.40 3i56M1 ALA 36 HB3 -0.02 0.00 0.14 -0.04 1.41 1.49 3i56M1 VAL 37 H -0.02 0.09 0.07 -0.55 8.24 7.83 3i56M1 VAL 37 HA 0.00 0.32 0.89 -0.75 4.13 4.59 3i56M1 VAL 37 HB -0.08 -0.02 0.12 -0.04 2.12 2.09 3i56M1 VAL 37 HG13 0.02 -0.00 -0.23 -0.04 0.97 0.72 3i56M1 VAL 37 HG23 -0.03 0.03 -0.25 -0.04 0.95 0.66 3i56M1 GLU 38 H -0.00 0.77 0.18 -0.55 8.60 9.01 3i56M1 GLU 38 HA 0.02 0.16 1.01 -0.75 4.29 4.73 3i56M1 GLU 38 HB2 -0.05 0.00 0.06 -0.04 2.09 2.06 3i56M1 GLU 38 HB3 -0.01 0.06 -0.08 -0.04 1.99 1.92 3i56M1 GLU 38 HG2 0.01 -0.05 -0.48 -0.04 2.34 1.79 3i56M1 GLU 38 HG3 0.01 0.06 -0.09 -0.04 2.34 2.28 3i56M1 ARG 39 H 0.09 0.17 0.13 -0.55 8.46 8.30 3i56M1 ARG 39 HA 0.07 0.09 0.67 -0.75 4.34 4.42 3i56M1 ARG 39 HB2 0.32 0.01 0.09 -0.04 1.90 2.27 3i56M1 ARG 39 HB3 0.12 -0.03 0.14 -0.04 1.80 1.99 3i56M1 ARG 39 HG2 0.03 -0.05 -0.30 -0.04 1.67 1.31 3i56M1 ARG 39 HG3 -0.02 0.23 0.12 -0.04 1.67 1.96 3i56M1 ARG 39 HD2 0.04 -0.01 -0.02 -0.04 3.22 3.19 3i56M1 ARG 39 HD3 0.09 -0.03 -0.03 -0.04 3.22 3.21 3i56M1 ILE 40 H -0.02 0.35 0.21 -0.55 8.25 8.24 3i56M1 ILE 40 HA 0.01 0.15 0.86 -0.75 4.18 4.44 3i56M1 ILE 40 HB -0.01 0.02 -0.02 -0.04 1.89 1.85 3i56M1 ILE 40 HG12 -0.08 -0.04 -0.10 -0.04 1.49 1.23 3i56M1 ILE 40 HG13 -0.05 0.01 -0.21 -0.04 1.21 0.92 3i56M1 ILE 40 HG23 -0.05 0.03 -0.13 -0.04 0.93 0.74 3i56M1 ILE 40 HD13 -0.07 0.06 -0.17 -0.04 0.88 0.65 3i56M1 GLU 41 H 0.02 0.14 0.10 -0.55 8.60 8.32 3i56M1 GLU 41 HA 0.02 0.11 0.48 -0.75 4.29 4.14 3i56M1 GLU 41 HB2 0.03 0.00 0.12 -0.04 2.09 2.20 3i56M1 GLU 41 HB3 0.03 -0.00 0.02 -0.04 1.99 2.00 3i56M1 GLU 41 HG2 0.03 0.01 0.02 -0.04 2.34 2.36 3i56M1 GLU 41 HG3 0.02 0.01 0.05 -0.04 2.34 2.38 3i56M1 ARG 42 H 0.02 0.10 -0.07 -0.55 8.46 7.96 3i56M1 ARG 42 HA 0.03 0.25 0.81 -0.75 4.34 4.67 3i56M1 ARG 42 HB2 0.04 -0.06 -0.01 -0.04 1.90 1.83 3i56M1 ARG 42 HB3 0.04 0.07 -0.08 -0.04 1.80 1.79 3i56M1 ARG 42 HG2 0.05 -0.03 -0.35 -0.04 1.67 1.31 3i56M1 ARG 42 HG3 0.06 -0.02 -0.07 -0.04 1.67 1.59 3i56M1 ARG 42 HD2 0.10 -0.04 0.00 -0.04 3.22 3.24 3i56M1 ARG 42 HD3 0.12 0.13 0.12 -0.04 3.22 3.55 3i56M1 PRO 43 HA -0.05 0.03 0.33 -0.51 4.44 4.24 3i56M1 PRO 43 HB2 -0.22 -0.06 -0.26 -0.04 2.28 1.69 3i56M1 PRO 43 HB3 -0.14 0.00 -0.13 -0.04 2.02 1.71 3i56M1 PRO 43 HG2 -1.21 0.04 -0.07 -0.04 2.03 0.75 3i56M1 PRO 43 HG3 -0.51 0.09 -0.09 -0.04 2.03 1.48 3i56M1 PRO 43 HD2 -0.12 0.07 0.09 -0.04 3.68 3.68 3i56M1 PRO 43 HD3 -0.11 0.26 0.13 -0.04 3.65 3.88 3i56M1 THR 44 H 0.05 0.13 0.08 -0.55 8.28 8.00 3i56M1 THR 44 HA 0.11 0.14 0.37 -0.75 4.39 4.26 3i56M1 THR 44 HB 0.11 -0.03 0.09 -0.04 4.32 4.44 3i56M1 THR 44 HG23 0.39 0.01 -0.03 -0.04 1.22 1.55 3i56M1 ARG 45 H -0.10 0.08 -0.25 -0.55 8.46 7.63 3i56M1 ARG 45 HA -0.18 0.21 0.81 -0.75 4.34 4.43 3i56M1 ARG 45 HB2 -0.91 -0.02 0.13 -0.04 1.90 1.06 3i56M1 ARG 45 HB3 -0.61 -0.07 0.05 -0.04 1.80 1.13 3i56M1 ARG 45 HG2 -1.56 0.10 -0.11 -0.04 1.67 0.05 3i56M1 ARG 45 HG3 -0.64 -0.08 -0.19 -0.04 1.67 0.72 3i56M1 ARG 45 HD2 -1.84 0.10 0.05 -0.04 3.22 1.50 3i56M1 ARG 45 HD3 -0.55 -0.00 -0.01 -0.04 3.22 2.62 3i56M1 LEU 46 H -0.04 0.35 -0.11 -0.55 8.37 8.02 3i56M1 LEU 46 HA -0.16 0.08 0.23 -0.75 4.35 3.74 3i56M1 LEU 46 HB2 0.05 0.07 0.08 -0.04 1.64 1.80 3i56M1 LEU 46 HB3 0.05 -0.02 -0.10 -0.04 1.64 1.54 3i56M1 LEU 46 HG 0.06 0.11 -0.02 -0.04 1.64 1.74 3i56M1 LEU 46 HD13 0.23 0.00 -0.05 -0.04 0.93 1.08 3i56M1 LEU 46 HD23 0.08 -0.00 -0.02 -0.04 0.89 0.90 3i56M1 ASP 47 H -0.07 0.10 -0.20 -0.55 8.40 7.67 3i56M1 ASP 47 HA -0.26 0.10 0.41 -0.75 4.63 4.13 3i56M1 ASP 47 HB2 -0.01 0.06 -0.05 -0.04 2.71 2.66 3i56M1 ASP 47 HB3 0.08 0.01 0.11 -0.04 2.70 2.86 3i56M1 LYS 48 H -0.29 0.09 -0.22 -0.55 8.42 7.45 3i56M1 LYS 48 HA -0.19 0.10 0.29 -0.75 4.32 3.77 3i56M1 LYS 48 HB2 -0.38 -0.02 0.05 -0.04 1.87 1.47 3i56M1 LYS 48 HB3 -0.88 0.08 0.06 -0.04 1.79 1.01 3i56M1 LYS 48 HG2 -0.48 -0.01 -0.04 -0.04 1.46 0.89 3i56M1 LYS 48 HG3 -0.27 0.01 -0.10 -0.04 1.46 1.06 3i56M1 LYS 48 HD2 -0.12 -0.01 -0.00 -0.04 1.69 1.51 3i56M1 LYS 48 HD3 -0.14 0.02 0.00 -0.04 1.68 1.52 3i56M1 LYS 48 HE2 0.00 -0.03 0.04 -0.04 2.99 2.96 3i56M1 LYS 48 HE3 -0.02 0.02 -0.00 -0.04 2.99 2.95 3i56M1 ALA 49 H -0.43 0.47 -0.18 -0.55 8.40 7.71 3i56M1 ALA 49 HA -0.08 0.04 0.26 -0.75 4.34 3.81 3i56M1 ALA 49 HB3 -0.34 0.02 -0.02 -0.04 1.41 1.03 3i56M1 ARG 50 H -0.10 0.48 -0.17 -0.55 8.46 8.12 3i56M1 ARG 50 HA 0.09 0.23 0.38 -0.75 4.34 4.28 3i56M1 ARG 50 HB2 -0.24 0.05 0.16 -0.04 1.90 1.83 3i56M1 ARG 50 HB3 -0.14 -0.01 0.03 -0.04 1.80 1.65 3i56M1 ARG 50 HG2 0.07 0.09 -0.04 -0.04 1.67 1.74 3i56M1 ARG 50 HG3 0.06 0.02 0.04 -0.04 1.67 1.75 3i56M1 ARG 50 HD2 -0.07 -0.05 -0.03 -0.04 3.22 3.03 3i56M1 ARG 50 HD3 -0.66 -0.07 -0.05 -0.04 3.22 2.39 3i56M1 SER 51 H -0.10 0.33 -0.31 -0.55 8.46 7.84 3i56M1 SER 51 HA -0.03 0.04 0.38 -0.75 4.49 4.12 3i56M1 SER 51 HB2 -0.07 -0.02 0.07 -0.04 3.95 3.89 3i56M1 SER 51 HB3 -0.07 0.04 0.13 -0.04 3.93 3.99 3i56M1 GLN 52 H -0.02 0.42 -0.19 -0.55 8.47 8.13 3i56M1 GLN 52 HA 0.03 0.07 0.54 -0.75 4.36 4.25 3i56M1 GLN 52 HB2 0.05 0.05 0.10 -0.04 2.15 2.31 3i56M1 GLN 52 HB3 0.08 -0.09 0.01 -0.04 2.02 1.98 3i56M1 GLN 52 HG2 0.04 -0.01 0.04 -0.04 2.40 2.42 3i56M1 GLN 52 HG3 -0.01 0.05 -0.01 -0.04 2.39 2.38 3i56M1 GLN 52 HE21 0.13 0.34 0.10 -0.04 6.97 7.50 3i56M1 GLN 52 HE22 0.05 -0.03 0.03 -0.04 7.69 7.69 3i56M1 GLY 53 H 0.06 0.20 -0.29 -0.55 8.43 7.85 3i56M1 GLY 53 HA2 0.07 0.05 0.22 -0.51 4.01 3.84 3i56M1 GLY 53 HA3 0.11 0.15 0.83 -0.51 4.01 4.59 3i56M1 TYR 54 H 0.16 0.45 0.10 -0.55 8.29 8.45 3i56M1 TYR 54 HA -0.02 0.08 0.43 -0.75 4.56 4.29 3i56M1 TYR 54 HB2 0.00 -0.01 -0.06 -0.04 3.06 2.94 3i56M1 TYR 54 HB3 -0.02 -0.05 -0.41 -0.04 2.98 2.46 3i56M1 TYR 54 HD2 -0.05 -0.01 -0.23 -0.04 7.15 6.82 3i56M1 TYR 54 HE2 -0.03 0.03 -0.11 -0.04 6.85 6.71 3i56M1 LYS 55 H -0.58 0.31 0.18 -0.55 8.42 7.78 3i56M1 LYS 55 HA -0.35 0.10 0.60 -0.75 4.32 3.92 3i56M1 LYS 55 HB2 -0.21 0.01 -0.04 -0.04 1.87 1.59 3i56M1 LYS 55 HB3 -0.20 -0.01 -0.17 -0.04 1.79 1.37 3i56M1 LYS 55 HG2 -0.10 -0.01 -0.01 -0.04 1.46 1.30 3i56M1 LYS 55 HG3 -0.09 0.17 -0.33 -0.04 1.46 1.17 3i56M1 LYS 55 HD2 -0.07 0.01 -0.11 -0.04 1.69 1.47 3i56M1 LYS 55 HD3 -0.08 -0.03 -0.08 -0.04 1.68 1.45 3i56M1 LYS 55 HE2 -0.03 0.00 -0.04 -0.04 2.99 2.88 3i56M1 LYS 55 HE3 -0.01 0.09 -0.09 -0.04 2.99 2.94 3i56M1 ALA 56 H -0.29 0.17 0.02 -0.55 8.40 7.76 3i56M1 ALA 56 HA -0.27 0.15 0.63 -0.75 4.34 4.10 3i56M1 ALA 56 HB3 -0.06 0.00 0.15 -0.04 1.41 1.47 3i56M1 LYS 57 H -0.22 0.48 0.08 -0.55 8.42 8.21 3i56M1 LYS 57 HA -0.11 0.13 0.67 -0.75 4.32 4.25 3i56M1 LYS 57 HB2 -0.15 -0.07 -0.34 -0.04 1.87 1.27 3i56M1 LYS 57 HB3 -0.16 0.05 -0.20 -0.04 1.79 1.44 3i56M1 LYS 57 HG2 -0.14 -0.00 0.03 -0.04 1.46 1.31 3i56M1 LYS 57 HG3 -0.10 -0.00 0.09 -0.04 1.46 1.41 3i56M1 LYS 57 HD2 -0.09 -0.06 -0.08 -0.04 1.69 1.42 3i56M1 LYS 57 HD3 -0.10 0.07 -0.06 -0.04 1.68 1.55 3i56M1 LYS 57 HE2 -0.06 0.12 0.09 -0.04 2.99 3.10 3i56M1 LYS 57 HE3 -0.06 -0.05 0.02 -0.04 2.99 2.87 3i56M1 GLN 58 H -0.16 0.15 0.10 -0.55 8.47 8.02 3i56M1 GLN 58 HA -0.15 0.09 0.59 -0.75 4.36 4.13 3i56M1 GLN 58 HB2 -0.43 -0.04 0.15 -0.04 2.15 1.80 3i56M1 GLN 58 HB3 -0.42 0.02 0.02 -0.04 2.02 1.60 3i56M1 GLN 58 HG2 -0.07 0.04 0.02 -0.04 2.40 2.35 3i56M1 GLN 58 HG3 -0.10 -0.01 0.05 -0.04 2.39 2.29 3i56M1 GLN 58 HE21 0.05 0.02 0.01 -0.04 6.97 7.02 3i56M1 GLN 58 HE22 -0.07 -0.02 0.05 -0.04 7.69 7.61 3i56M1 GLY 59 H -0.14 0.19 0.19 -0.55 8.43 8.12 3i56M1 GLY 59 HA2 -0.08 0.01 0.32 -0.51 4.01 3.75 3i56M1 GLY 59 HA3 -0.17 0.14 0.75 -0.51 4.01 4.23 3i56M1 VAL 60 H -0.11 0.29 -0.07 -0.55 8.24 7.80 3i56M1 VAL 60 HA -0.07 0.22 0.94 -0.75 4.13 4.46 3i56M1 VAL 60 HB -0.12 0.06 0.28 -0.04 2.12 2.30 3i56M1 VAL 60 HG13 -0.01 -0.05 0.02 -0.04 0.97 0.89 3i56M1 VAL 60 HG23 -0.14 -0.01 -0.22 -0.04 0.95 0.53 3i56M1 ILE 61 H -0.10 0.54 0.17 -0.55 8.25 8.32 3i56M1 ILE 61 HA -0.07 0.15 0.87 -0.75 4.18 4.38 3i56M1 ILE 61 HB -0.28 -0.00 -0.02 -0.04 1.89 1.55 3i56M1 ILE 61 HG12 -0.19 0.02 -0.06 -0.04 1.49 1.22 3i56M1 ILE 61 HG13 -0.10 0.04 -0.11 -0.04 1.21 0.99 3i56M1 ILE 61 HG23 -0.46 0.00 -0.13 -0.04 0.93 0.29 3i56M1 ILE 61 HD13 -0.11 -0.03 -0.27 -0.04 0.88 0.43 3i56M1 VAL 62 H -0.08 0.31 0.25 -0.55 8.24 8.17 3i56M1 VAL 62 HA -0.10 0.28 0.91 -0.75 4.13 4.47 3i56M1 VAL 62 HB -0.07 0.12 -0.07 -0.04 2.12 2.06 3i56M1 VAL 62 HG13 -0.13 -0.04 -0.17 -0.04 0.97 0.59 3i56M1 VAL 62 HG23 -0.09 0.00 -0.22 -0.04 0.95 0.60 3i56M1 ALA 63 H -0.11 0.37 0.23 -0.55 8.40 8.34 3i56M1 ALA 63 HA -0.03 0.05 0.69 -0.75 4.34 4.30 3i56M1 ALA 63 HB3 0.11 0.02 -0.21 -0.04 1.41 1.29 3i56M1 ARG 64 H -0.08 0.72 0.28 -0.55 8.46 8.83 3i56M1 ARG 64 HA -0.16 0.18 0.90 -0.75 4.34 4.51 3i56M1 ARG 64 HB2 -0.32 -0.08 0.04 -0.04 1.90 1.49 3i56M1 ARG 64 HB3 -0.27 0.03 0.09 -0.04 1.80 1.61 3i56M1 ARG 64 HG2 -0.17 0.08 -0.22 -0.04 1.67 1.31 3i56M1 ARG 64 HG3 -0.42 -0.07 -0.15 -0.04 1.67 0.98 3i56M1 ARG 64 HD2 -1.26 0.05 -0.12 -0.04 3.22 1.85 3i56M1 ARG 64 HD3 -2.19 -0.00 -0.14 -0.04 3.22 0.85 3i56M1 VAL 65 H -0.02 0.63 0.43 -0.55 8.24 8.73 3i56M1 VAL 65 HA 0.01 0.47 1.19 -0.75 4.13 5.05 3i56M1 VAL 65 HB -0.00 -0.13 0.08 -0.04 2.12 2.03 3i56M1 VAL 65 HG13 -0.02 0.03 -0.14 -0.04 0.97 0.80 3i56M1 VAL 65 HG23 -0.00 0.03 -0.19 -0.04 0.95 0.74 3i56M1 SER 66 H 0.00 0.60 0.32 -0.55 8.46 8.83 3i56M1 SER 66 HA -0.32 0.26 1.09 -0.75 4.49 4.77 3i56M1 SER 66 HB2 -0.57 -0.06 -0.03 -0.04 3.95 3.25 3i56M1 SER 66 HB3 -0.19 -0.03 -0.04 -0.04 3.93 3.63 3i56M1 VAL 67 H -0.21 0.60 0.36 -0.55 8.24 8.44 3i56M1 VAL 67 HA -0.09 0.14 0.80 -0.75 4.13 4.23 3i56M1 VAL 67 HB -0.05 -0.05 0.03 -0.04 2.12 2.01 3i56M1 VAL 67 HG13 -0.05 0.04 0.01 -0.04 0.97 0.93 3i56M1 VAL 67 HG23 -0.05 0.00 -0.27 -0.04 0.95 0.59 3i56M1 ARG 68 H -0.08 0.12 0.14 -0.55 8.46 8.09 3i56M1 ARG 68 HA -0.12 0.09 0.64 -0.75 4.34 4.20 3i56M1 ARG 68 HB2 -0.06 0.09 0.15 -0.04 1.90 2.04 3i56M1 ARG 68 HB3 -0.06 -0.06 0.15 -0.04 1.80 1.79 3i56M1 ARG 68 HG2 -0.03 0.22 -0.25 -0.04 1.67 1.56 3i56M1 ARG 68 HG3 -0.03 -0.02 -0.00 -0.04 1.67 1.57 3i56M1 ARG 68 HD2 -0.04 -0.04 0.07 -0.04 3.22 3.18 3i56M1 ARG 68 HD3 -0.04 -0.11 0.08 -0.04 3.22 3.10 3i56M1 LYS 69 H -0.07 0.56 0.23 -0.55 8.42 8.58 3i56M1 LYS 69 HA -0.03 0.03 0.52 -0.75 4.32 4.09 3i56M1 LYS 69 HB2 -0.04 0.04 -0.17 -0.04 1.87 1.66 3i56M1 LYS 69 HB3 -0.01 0.01 -0.06 -0.04 1.79 1.69 3i56M1 LYS 69 HG2 -0.00 -0.05 -0.09 -0.04 1.46 1.27 3i56M1 LYS 69 HG3 -0.05 -0.10 -0.39 -0.04 1.46 0.88 3i56M1 LYS 69 HD2 0.01 0.05 -0.22 -0.04 1.69 1.48 3i56M1 LYS 69 HD3 -0.02 -0.16 -0.53 -0.04 1.68 0.93 3i56M1 LYS 69 HE2 0.01 -0.00 -0.06 -0.04 2.99 2.89 3i56M1 LYS 69 HE3 0.02 -0.09 -0.06 -0.04 2.99 2.82 3i56M1 GLY 70 H -0.00 0.01 0.14 -0.55 8.43 8.03 3i56M1 GLY 70 HA2 0.00 -0.05 0.34 -0.51 4.01 3.80 3i56M1 GLY 70 HA3 -0.01 0.19 0.65 -0.51 4.01 4.33 3i56M1 SER 71 H -0.00 0.07 0.12 -0.55 8.46 8.11 3i56M1 SER 71 HA -0.00 -0.03 0.39 -0.75 4.49 4.09 3i56M1 SER 71 HB2 0.00 0.20 0.20 -0.04 3.95 4.31 3i56M1 SER 71 HB3 0.00 -0.08 0.10 -0.04 3.93 3.92 3i56M1 ALA 72 H 0.00 0.41 0.31 -0.55 8.40 8.58 3i56M1 ALA 72 HA -0.00 0.01 0.41 -0.75 4.34 4.00 3i56M1 ALA 72 HB3 0.00 0.01 -0.11 -0.04 1.41 1.27 3i56M1 ARG 73 H -0.01 0.13 0.05 -0.55 8.46 8.08 3i56M1 ARG 73 HA -0.00 0.14 0.66 -0.75 4.34 4.39 3i56M1 ARG 73 HB2 -0.01 -0.04 0.18 -0.04 1.90 1.99 3i56M1 ARG 73 HB3 -0.01 -0.01 0.15 -0.04 1.80 1.88 3i56M1 ARG 73 HG2 -0.01 -0.04 0.02 -0.04 1.67 1.60 3i56M1 ARG 73 HG3 -0.01 0.02 0.02 -0.04 1.67 1.66 3i56M1 ARG 73 HD2 -0.01 0.08 -0.19 -0.04 3.22 3.05 3i56M1 ARG 73 HD3 -0.02 -0.05 -0.02 -0.04 3.22 3.09 3i56M1 LYS 74 H 0.00 0.38 -0.18 -0.55 8.42 8.07 3i56M1 LYS 74 HA 0.00 0.13 0.93 -0.75 4.32 4.63 3i56M1 LYS 74 HB2 0.01 0.03 -0.08 -0.04 1.87 1.79 3i56M1 LYS 74 HB3 0.01 0.05 -0.10 -0.04 1.79 1.71 3i56M1 LYS 74 HG2 0.01 -0.07 0.08 -0.04 1.46 1.44 3i56M1 LYS 74 HG3 0.01 -0.08 -0.09 -0.04 1.46 1.26 3i56M1 LYS 74 HD2 0.01 -0.07 -0.05 -0.04 1.69 1.54 3i56M1 LYS 74 HD3 0.02 0.18 0.00 -0.04 1.68 1.84 3i56M1 LYS 74 HE2 0.02 -0.01 0.01 -0.04 2.99 2.96 3i56M1 LYS 74 HE3 0.01 -0.07 -0.03 -0.04 2.99 2.86 3i56M1 ARG 75 H 0.01 0.12 0.14 -0.55 8.46 8.18 3i56M1 ARG 75 HA -0.01 0.09 0.63 -0.75 4.34 4.30 3i56M1 ARG 75 HB2 0.00 0.02 -0.01 -0.04 1.90 1.87 3i56M1 ARG 75 HB3 -0.01 0.02 0.08 -0.04 1.80 1.85 3i56M1 ARG 75 HG2 -0.01 0.02 -0.06 -0.04 1.67 1.58 3i56M1 ARG 75 HG3 -0.00 -0.01 0.03 -0.04 1.67 1.65 3i56M1 ARG 75 HD2 -0.00 -0.00 -0.01 -0.04 3.22 3.16 3i56M1 ARG 75 HD3 -0.00 -0.01 -0.00 -0.04 3.22 3.17 3i56M1 ARG 76 H -0.02 0.07 0.12 -0.55 8.46 8.07 3i56M1 ARG 76 HA 0.03 0.17 0.54 -0.75 4.34 4.32 3i56M1 ARG 76 HB2 -0.04 -0.04 0.07 -0.04 1.90 1.84 3i56M1 ARG 76 HB3 -0.11 0.01 0.02 -0.04 1.80 1.67 3i56M1 ARG 76 HG2 -0.50 0.11 0.05 -0.04 1.67 1.29 3i56M1 ARG 76 HG3 -0.02 0.06 0.07 -0.04 1.67 1.74 3i56M1 ARG 76 HD2 -0.05 -0.05 0.01 -0.04 3.22 3.09 3i56M1 ARG 76 HD3 -0.14 -0.01 0.00 -0.04 3.22 3.03 3i56M1 HIS 77 H 0.10 0.15 0.11 -0.55 8.41 8.23 3i56M1 HIS 77 HA -0.00 0.01 0.49 -0.75 4.63 4.37 3i56M1 HIS 77 HB2 -0.00 0.02 0.04 -0.04 3.26 3.28 3i56M1 HIS 77 HB3 -0.00 0.09 0.11 -0.04 3.20 3.35 3i56M1 HIS 77 HD2 -0.00 0.24 -0.05 -0.04 6.97 7.11 3i56M1 HIS 77 HE1 -0.00 0.04 0.07 -0.04 7.75 7.82 3i56M1 LYS 78 H 0.05 0.11 0.19 -0.55 8.42 8.21 3i56M1 LYS 78 HA -0.04 0.18 0.77 -0.75 4.32 4.48 3i56M1 LYS 78 HB2 0.01 -0.02 0.10 -0.04 1.87 1.91 3i56M1 LYS 78 HB3 -0.00 -0.02 0.12 -0.04 1.79 1.85 3i56M1 LYS 78 HG2 -0.03 0.00 0.01 -0.04 1.46 1.40 3i56M1 LYS 78 HG3 -0.02 0.12 -0.09 -0.04 1.46 1.43 3i56M1 LYS 78 HD2 -0.01 0.00 0.00 -0.04 1.69 1.65 3i56M1 LYS 78 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.62 3i56M1 LYS 78 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 3i56M1 LYS 78 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 3i56M1 ALA 79 H 0.10 0.07 -0.07 -0.55 8.40 7.96 3i56M1 ALA 79 HA 0.04 0.18 0.75 -0.75 4.34 4.57 3i56M1 ALA 79 HB3 0.03 -0.00 -0.00 -0.04 1.41 1.39 3i56M1 GLY 80 H 0.03 0.10 0.10 -0.55 8.43 8.12 3i56M1 GLY 80 HA2 0.05 0.05 0.37 -0.51 4.01 3.97 3i56M1 GLY 80 HA3 0.02 0.01 0.31 -0.51 4.01 3.83 3i56M1 ARG 81 H -0.08 0.25 0.18 -0.55 8.46 8.26 3i56M1 ARG 81 HA -0.08 0.10 0.69 -0.75 4.34 4.30 3i56M1 ARG 81 HB2 -0.47 0.03 -0.09 -0.04 1.90 1.33 3i56M1 ARG 81 HB3 -0.30 0.04 -0.34 -0.04 1.80 1.15 3i56M1 ARG 81 HG2 -0.12 0.23 -0.01 -0.04 1.67 1.73 3i56M1 ARG 81 HG3 -0.08 -0.09 0.10 -0.04 1.67 1.56 3i56M1 ARG 81 HD2 -0.03 0.19 -0.47 -0.04 3.22 2.87 3i56M1 ARG 81 HD3 0.00 -0.05 -0.13 -0.04 3.22 3.01 3i56M1 ARG 82 H -0.06 0.14 0.10 -0.55 8.46 8.08 3i56M1 ARG 82 HA -0.05 0.12 0.51 -0.75 4.34 4.17 3i56M1 ARG 82 HB2 -0.03 -0.02 0.10 -0.04 1.90 1.91 3i56M1 ARG 82 HB3 -0.03 0.07 0.09 -0.04 1.80 1.90 3i56M1 ARG 82 HG2 -0.04 0.06 0.11 -0.04 1.67 1.76 3i56M1 ARG 82 HG3 -0.04 -0.18 -0.02 -0.04 1.67 1.39 3i56M1 ARG 82 HD2 -0.02 -0.01 0.01 -0.04 3.22 3.15 3i56M1 ARG 82 HD3 -0.02 0.06 0.02 -0.04 3.22 3.24 3i56M1 SER 83 H -0.03 0.16 0.15 -0.55 8.46 8.19 3i56M1 SER 83 HA -0.04 0.11 0.28 -0.75 4.49 4.08 3i56M1 SER 83 HB2 -0.01 0.05 0.08 -0.04 3.95 4.02 3i56M1 SER 83 HB3 -0.02 0.03 0.17 -0.04 3.93 4.07 3i56M1 LYS 84 H -0.03 0.05 -0.26 -0.55 8.42 7.62 3i56M1 LYS 84 HA -0.02 0.06 0.30 -0.75 4.32 3.90 3i56M1 LYS 84 HB2 -0.02 -0.07 0.07 -0.04 1.87 1.81 3i56M1 LYS 84 HB3 -0.02 0.07 -0.09 -0.04 1.79 1.71 3i56M1 LYS 84 HG2 -0.01 -0.02 0.04 -0.04 1.46 1.43 3i56M1 LYS 84 HG3 -0.01 0.01 0.01 -0.04 1.46 1.44 3i56M1 LYS 84 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.65 3i56M1 LYS 84 HD3 -0.01 -0.00 0.06 -0.04 1.68 1.69 3i56M1 LYS 84 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 3i56M1 LYS 84 HE3 -0.01 0.00 0.00 -0.04 2.99 2.95 3i56M1 ARG 85 H -0.05 0.44 -0.15 -0.55 8.46 8.15 3i56M1 ARG 85 HA -0.03 0.16 0.75 -0.75 4.34 4.47 3i56M1 ARG 85 HB2 -0.07 -0.02 0.09 -0.04 1.90 1.86 3i56M1 ARG 85 HB3 -0.04 0.03 0.18 -0.04 1.80 1.93 3i56M1 ARG 85 HG2 -0.03 -0.11 -0.02 -0.04 1.67 1.47 3i56M1 ARG 85 HG3 -0.03 0.01 0.03 -0.04 1.67 1.64 3i56M1 ARG 85 HD2 -0.02 0.05 -0.01 -0.04 3.22 3.20 3i56M1 ARG 85 HD3 -0.02 0.03 -0.30 -0.04 3.22 2.89 3i56M1 GLN 86 H -0.06 0.42 -0.42 -0.55 8.47 7.86 3i56M1 GLN 86 HA -0.20 0.16 0.70 -0.75 4.36 4.27 3i56M1 GLN 86 HB2 -0.04 0.17 0.06 -0.04 2.15 2.29 3i56M1 GLN 86 HB3 0.04 -0.06 0.11 -0.04 2.02 2.08 3i56M1 GLN 86 HG2 -0.66 0.00 -0.18 -0.04 2.40 1.52 3i56M1 GLN 86 HG3 -0.18 0.02 -0.59 -0.04 2.39 1.60 3i56M1 GLN 86 HE21 -0.00 -0.08 0.01 -0.04 6.97 6.86 3i56M1 GLN 86 HE22 -0.11 0.58 0.04 -0.04 7.69 8.15 3i56M1 GLY 87 H 0.00 0.13 -0.27 -0.55 8.43 7.74 3i56M1 GLY 87 HA2 0.03 -0.00 0.37 -0.51 4.01 3.90 3i56M1 GLY 87 HA3 0.02 0.01 0.25 -0.51 4.01 3.78 3i56M1 VAL 88 H 0.02 -0.10 0.15 -0.55 8.24 7.76 3i56M1 VAL 88 HA 0.02 0.26 0.68 -0.75 4.13 4.34 3i56M1 VAL 88 HB 0.02 -0.14 0.12 -0.04 2.12 2.07 3i56M1 VAL 88 HG13 0.01 0.01 -0.20 -0.04 0.97 0.74 3i56M1 VAL 88 HG23 0.04 0.04 -0.21 -0.04 0.95 0.78 3i56M1 THR 89 H 0.01 0.05 0.18 -0.55 8.28 7.99 3i56M1 THR 89 HA 0.01 0.18 0.43 -0.75 4.39 4.25 3i56M1 THR 89 HB 0.01 -0.06 0.14 -0.04 4.32 4.37 3i56M1 THR 89 HG23 0.01 0.02 -0.04 -0.04 1.22 1.16 3i56M1 ARG 90 H 0.01 -0.03 -0.06 -0.55 8.46 7.83 3i56M1 ARG 90 HA 0.01 0.25 0.78 -0.75 4.34 4.62 3i56M1 ARG 90 HB2 0.01 -0.04 0.06 -0.04 1.90 1.89 3i56M1 ARG 90 HB3 0.01 0.04 0.12 -0.04 1.80 1.92 3i56M1 ARG 90 HG2 0.01 0.07 -0.03 -0.04 1.67 1.67 3i56M1 ARG 90 HG3 0.01 -0.10 -0.08 -0.04 1.67 1.46 3i56M1 ARG 90 HD2 0.01 -0.02 0.00 -0.04 3.22 3.17 3i56M1 ARG 90 HD3 0.01 0.02 0.01 -0.04 3.22 3.22 3i56M1 ILE 91 H 0.01 0.15 -0.39 -0.55 8.25 7.47 3i56M1 ILE 91 HA 0.01 0.06 0.46 -0.75 4.18 3.95 3i56M1 ILE 91 HB 0.01 0.14 -0.00 -0.04 1.89 1.99 3i56M1 ILE 91 HG12 0.01 0.03 -0.09 -0.04 1.49 1.40 3i56M1 ILE 91 HG13 0.01 -0.23 -0.21 -0.04 1.21 0.73 3i56M1 ILE 91 HG23 0.01 -0.01 -0.18 -0.04 0.93 0.71 3i56M1 ILE 91 HD13 0.01 0.03 -0.18 -0.04 0.88 0.70 3i56M1 THR 92 H 0.00 0.22 0.22 -0.55 8.28 8.17 3i56M1 THR 92 HA 0.00 -0.03 0.97 -0.75 4.39 4.57 3i56M1 THR 92 HB 0.00 0.07 0.04 -0.04 4.32 4.39 3i56M1 THR 92 HG23 0.00 0.01 -0.10 -0.04 1.22 1.10 3i56M1 ARG 93 H -0.00 0.12 0.10 -0.55 8.46 8.13 3i56M1 ARG 93 HA 0.00 0.10 0.50 -0.75 4.34 4.19 3i56M1 ARG 93 HB2 -0.01 0.14 0.03 -0.04 1.90 2.02 3i56M1 ARG 93 HB3 -0.00 -0.06 0.09 -0.04 1.80 1.78 3i56M1 ARG 93 HG2 -0.00 -0.10 -0.00 -0.04 1.67 1.52 3i56M1 ARG 93 HG3 -0.01 0.09 -0.02 -0.04 1.67 1.69 3i56M1 ARG 93 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.17 3i56M1 ARG 93 HD3 -0.00 0.00 -0.00 -0.04 3.22 3.18 3i56M1 ARG 94 H 0.00 0.12 0.13 -0.55 8.46 8.17 3i56M1 ARG 94 HA 0.00 0.18 0.56 -0.75 4.34 4.32 3i56M1 ARG 94 HB2 0.00 -0.03 0.06 -0.04 1.90 1.89 3i56M1 ARG 94 HB3 0.00 0.07 0.11 -0.04 1.80 1.94 3i56M1 ARG 94 HG2 0.00 0.04 -0.03 -0.04 1.67 1.64 3i56M1 ARG 94 HG3 0.00 -0.04 -0.01 -0.04 1.67 1.58 3i56M1 ARG 94 HD2 0.00 -0.03 0.00 -0.04 3.22 3.15 3i56M1 ARG 94 HD3 0.00 0.08 -0.01 -0.04 3.22 3.25 3i56M1 LYS 95 H -0.00 0.06 -0.24 -0.55 8.42 7.68 3i56M1 LYS 95 HA -0.01 0.17 0.80 -0.75 4.32 4.53 3i56M1 LYS 95 HB2 -0.01 -0.04 0.03 -0.04 1.87 1.80 3i56M1 LYS 95 HB3 -0.02 0.00 -0.13 -0.04 1.79 1.60 3i56M1 LYS 95 HG2 -0.01 0.06 -0.02 -0.04 1.46 1.45 3i56M1 LYS 95 HG3 0.00 -0.01 -0.12 -0.04 1.46 1.29 3i56M1 LYS 95 HD2 -0.01 -0.05 -0.14 -0.04 1.69 1.44 3i56M1 LYS 95 HD3 0.00 0.06 -0.07 -0.04 1.68 1.63 3i56M1 LYS 95 HE2 0.01 0.02 -0.06 -0.04 2.99 2.93 3i56M1 LYS 95 HE3 0.01 -0.04 -0.07 -0.04 2.99 2.84 3i56M1 ASP 96 H -0.02 0.15 0.07 -0.55 8.40 8.05 3i56M1 ASP 96 HA -0.01 0.22 0.49 -0.75 4.63 4.57 3i56M1 ASP 96 HB2 -0.01 -0.06 0.10 -0.04 2.71 2.69 3i56M1 ASP 96 HB3 -0.01 0.16 0.07 -0.04 2.70 2.89 3i56M1 ILE 97 H -0.02 0.23 0.12 -0.55 8.25 8.03 3i56M1 ILE 97 HA -0.06 0.13 0.32 -0.75 4.18 3.82 3i56M1 ILE 97 HB 0.02 -0.05 0.09 -0.04 1.89 1.92 3i56M1 ILE 97 HG12 -0.02 0.09 0.02 -0.04 1.49 1.53 3i56M1 ILE 97 HG13 -0.01 -0.03 0.07 -0.04 1.21 1.20 3i56M1 ILE 97 HG23 0.01 0.00 -0.15 -0.04 0.93 0.76 3i56M1 ILE 97 HD13 0.00 0.04 0.01 -0.04 0.88 0.89 3i56M1 GLN 98 H -0.15 0.09 -0.36 -0.55 8.47 7.51 3i56M1 GLN 98 HA -0.89 0.10 0.21 -0.75 4.36 3.03 3i56M1 GLN 98 HB2 -0.20 0.04 -0.01 -0.04 2.15 1.94 3i56M1 GLN 98 HB3 -0.13 0.02 -0.03 -0.04 2.02 1.83 3i56M1 GLN 98 HG2 -0.13 -0.03 -0.23 -0.04 2.40 1.97 3i56M1 GLN 98 HG3 -0.32 -0.01 -0.11 -0.04 2.39 1.92 3i56M1 GLN 98 HE21 0.07 0.11 -0.07 -0.04 6.97 7.05 3i56M1 GLN 98 HE22 0.01 -0.09 -0.18 -0.04 7.69 7.38 3i56M1 ARG 99 H -0.11 0.30 -0.29 -0.55 8.46 7.82 3i56M1 ARG 99 HA -0.10 -0.01 0.30 -0.75 4.34 3.78 3i56M1 ARG 99 HB2 -0.06 -0.01 0.05 -0.04 1.90 1.84 3i56M1 ARG 99 HB3 -0.05 0.09 -0.13 -0.04 1.80 1.67 3i56M1 ARG 99 HG2 -0.05 0.09 -0.03 -0.04 1.67 1.63 3i56M1 ARG 99 HG3 -0.06 -0.14 -0.13 -0.04 1.67 1.30 3i56M1 ARG 99 HD2 -0.03 -0.04 -0.32 -0.04 3.22 2.79 3i56M1 ARG 99 HD3 -0.03 -0.06 -0.05 -0.04 3.22 3.04 3i56M1 VAL 100 H -0.09 0.31 -0.39 -0.55 8.24 7.51 3i56M1 VAL 100 HA -0.03 0.06 0.32 -0.75 4.13 3.73 3i56M1 VAL 100 HB -0.06 0.14 0.06 -0.04 2.12 2.22 3i56M1 VAL 100 HG13 -0.03 0.00 -0.04 -0.04 0.97 0.86 3i56M1 VAL 100 HG23 -0.04 0.05 -0.16 -0.04 0.95 0.77 3i56M1 ALA 101 H -0.14 0.38 -0.31 -0.55 8.40 7.78 3i56M1 ALA 101 HA -0.06 0.07 0.25 -0.75 4.34 3.85 3i56M1 ALA 101 HB3 -0.13 0.05 0.01 -0.04 1.41 1.30 3i56M1 GLU 102 H -0.12 0.46 -0.14 -0.55 8.60 8.25 3i56M1 GLU 102 HA -0.07 0.01 0.23 -0.75 4.29 3.71 3i56M1 GLU 102 HB2 -0.12 0.12 0.03 -0.04 2.09 2.09 3i56M1 GLU 102 HB3 -0.11 -0.05 -0.06 -0.04 1.99 1.72 3i56M1 GLU 102 HG2 -0.09 -0.04 -0.11 -0.04 2.34 2.06 3i56M1 GLU 102 HG3 -0.12 0.32 -0.03 -0.04 2.34 2.47 3i56M1 GLU 103 H -0.08 0.43 -0.41 -0.55 8.60 7.99 3i56M1 GLU 103 HA -0.24 -0.02 0.34 -0.75 4.29 3.63 3i56M1 GLU 103 HB2 0.00 0.14 0.09 -0.04 2.09 2.28 3i56M1 GLU 103 HB3 0.15 -0.01 -0.05 -0.04 1.99 2.05 3i56M1 GLU 103 HG2 -0.35 -0.12 -0.17 -0.04 2.34 1.66 3i56M1 GLU 103 HG3 -0.12 0.14 -0.03 -0.04 2.34 2.30 3i56M1 ARG 104 H -0.01 0.47 -0.17 -0.55 8.46 8.20 3i56M1 ARG 104 HA 0.03 0.02 0.27 -0.75 4.34 3.91 3i56M1 ARG 104 HB2 -0.02 0.11 0.12 -0.04 1.90 2.08 3i56M1 ARG 104 HB3 -0.01 -0.04 -0.01 -0.04 1.80 1.69 3i56M1 ARG 104 HG2 -0.00 -0.04 0.02 -0.04 1.67 1.60 3i56M1 ARG 104 HG3 -0.00 0.09 0.05 -0.04 1.67 1.77 3i56M1 ARG 104 HD2 -0.03 -0.01 -0.12 -0.04 3.22 3.03 3i56M1 ARG 104 HD3 -0.02 -0.00 -0.01 -0.04 3.22 3.14 3i56M1 ALA 105 H 0.00 0.41 -0.38 -0.55 8.40 7.88 3i56M1 ALA 105 HA 0.07 0.02 0.26 -0.75 4.34 3.93 3i56M1 ALA 105 HB3 0.07 0.03 -0.03 -0.04 1.41 1.43 3i56M1 SER 106 H 0.02 0.53 -0.11 -0.55 8.46 8.35 3i56M1 SER 106 HA 0.14 0.03 0.20 -0.75 4.49 4.10 3i56M1 SER 106 HB2 -0.14 0.07 0.11 -0.04 3.95 3.95 3i56M1 SER 106 HB3 -0.06 0.05 -0.00 -0.04 3.93 3.88 3i56M1 ARG 107 H 0.14 0.45 -0.41 -0.55 8.46 8.08 3i56M1 ARG 107 HA 0.14 0.05 0.43 -0.75 4.34 4.21 3i56M1 ARG 107 HB2 0.09 0.12 0.07 -0.04 1.90 2.15 3i56M1 ARG 107 HB3 0.03 -0.03 -0.04 -0.04 1.80 1.72 3i56M1 ARG 107 HG2 0.02 -0.02 0.01 -0.04 1.67 1.63 3i56M1 ARG 107 HG3 0.34 -0.02 -0.05 -0.04 1.67 1.91 3i56M1 ARG 107 HD2 0.11 -0.00 -0.12 -0.04 3.22 3.17 3i56M1 ARG 107 HD3 0.02 -0.02 -0.04 -0.04 3.22 3.14 3i56M1 THR 108 H -0.03 0.34 -0.23 -0.55 8.28 7.82 3i56M1 THR 108 HA -0.19 0.00 0.39 -0.75 4.39 3.85 3i56M1 THR 108 HB -0.50 0.11 0.10 -0.04 4.32 3.98 3i56M1 THR 108 HG23 -0.53 -0.04 0.03 -0.04 1.22 0.64 3i56M1 PHE 109 H 0.08 0.28 -0.54 -0.55 8.34 7.61 3i56M1 PHE 109 HA 0.01 0.12 0.78 -0.75 4.62 4.78 3i56M1 PHE 109 HB2 0.00 0.06 0.05 -0.04 3.15 3.23 3i56M1 PHE 109 HB3 0.00 -0.17 0.07 -0.04 3.06 2.92 3i56M1 PHE 109 HD2 -0.01 0.07 -0.11 -0.04 7.28 7.19 3i56M1 PHE 109 HE2 -0.01 -0.04 -0.13 -0.04 7.38 7.15 3i56M1 PHE 109 HZ -0.01 -0.07 -0.11 -0.04 7.32 7.08 3i56M1 PRO 110 HA 0.10 0.18 0.33 -0.51 4.44 4.54 3i56M1 PRO 110 HB2 0.03 -0.03 0.04 -0.04 2.28 2.28 3i56M1 PRO 110 HB3 0.02 0.07 0.12 -0.04 2.02 2.19 3i56M1 PRO 110 HG2 0.04 -0.06 0.00 -0.04 2.03 1.97 3i56M1 PRO 110 HG3 0.01 0.02 0.04 -0.04 2.03 2.06 3i56M1 PRO 110 HD2 0.03 0.08 0.08 -0.04 3.68 3.83 3i56M1 PRO 110 HD3 -0.01 0.34 -0.17 -0.04 3.65 3.77 3i56M1 ASN 111 H 0.10 -0.02 -0.44 -0.55 8.53 7.64 3i56M1 ASN 111 HA 0.04 0.17 0.77 -0.75 4.76 4.99 3i56M1 ASN 111 HB2 0.03 -0.04 0.03 -0.04 2.88 2.86 3i56M1 ASN 111 HB3 0.04 -0.01 0.00 -0.04 2.79 2.79 3i56M1 ASN 111 HD21 0.05 -0.03 -0.07 -0.04 7.03 6.94 3i56M1 ASN 111 HD22 0.03 -0.03 -0.08 -0.04 7.74 7.62 3i56M1 LEU 112 H 0.10 0.22 -0.00 -0.55 8.37 8.14 3i56M1 LEU 112 HA -0.01 0.17 0.69 -0.75 4.35 4.44 3i56M1 LEU 112 HB2 0.02 0.07 -0.03 -0.04 1.64 1.65 3i56M1 LEU 112 HB3 -0.08 -0.06 -0.08 -0.04 1.64 1.38 3i56M1 LEU 112 HG 0.05 -0.05 -0.04 -0.04 1.64 1.56 3i56M1 LEU 112 HD13 -0.40 -0.01 -0.16 -0.04 0.93 0.32 3i56M1 LEU 112 HD23 -0.04 -0.02 -0.24 -0.04 0.89 0.55 3i56M1 ARG 113 H -0.06 0.59 0.39 -0.55 8.46 8.83 3i56M1 ARG 113 HA -0.01 0.08 0.93 -0.75 4.34 4.58 3i56M1 ARG 113 HB2 -0.10 0.03 0.16 -0.04 1.90 1.95 3i56M1 ARG 113 HB3 -0.05 0.03 0.09 -0.04 1.80 1.82 3i56M1 ARG 113 HG2 0.01 -0.14 0.05 -0.04 1.67 1.55 3i56M1 ARG 113 HG3 -0.02 0.04 -0.19 -0.04 1.67 1.46 3i56M1 ARG 113 HD2 -0.08 0.17 0.03 -0.04 3.22 3.30 3i56M1 ARG 113 HD3 -0.02 0.17 -0.10 -0.04 3.22 3.22 3i56M1 VAL 114 H -0.05 0.06 0.14 -0.55 8.24 7.83 3i56M1 VAL 114 HA -0.05 0.10 0.59 -0.75 4.13 4.02 3i56M1 VAL 114 HB -0.09 -0.10 0.08 -0.04 2.12 1.98 3i56M1 VAL 114 HG13 -0.05 -0.00 -0.25 -0.04 0.97 0.63 3i56M1 VAL 114 HG23 -0.08 0.03 -0.04 -0.04 0.95 0.82 3i56M1 LEU 115 H -0.02 0.72 0.48 -0.55 8.37 9.01 3i56M1 LEU 115 HA 0.08 0.14 0.71 -0.75 4.35 4.52 3i56M1 LEU 115 HB2 -0.02 -0.01 -0.01 -0.04 1.64 1.56 3i56M1 LEU 115 HB3 0.04 -0.06 0.10 -0.04 1.64 1.67 3i56M1 LEU 115 HG 0.04 -0.01 -0.13 -0.04 1.64 1.50 3i56M1 LEU 115 HD13 0.14 -0.03 -0.18 -0.04 0.93 0.82 3i56M1 LEU 115 HD23 0.17 0.00 0.05 -0.04 0.89 1.06 3i56M1 ASN 116 H 0.02 0.37 0.36 -0.55 8.53 8.73 3i56M1 ASN 116 HA 0.03 -0.05 0.42 -0.75 4.76 4.40 3i56M1 ASN 116 HB2 0.08 0.13 -0.27 -0.04 2.88 2.79 3i56M1 ASN 116 HB3 0.08 -0.01 0.01 -0.04 2.79 2.83 3i56M1 ASN 116 HD21 0.04 -0.08 0.15 -0.04 7.03 7.10 3i56M1 ASN 116 HD22 0.08 0.28 0.12 -0.04 7.74 8.18 3i56M1 SER 117 H 0.04 0.25 0.26 -0.55 8.46 8.46 3i56M1 SER 117 HA -0.11 0.27 0.90 -0.75 4.49 4.80 3i56M1 SER 117 HB2 -0.09 0.04 -0.05 -0.04 3.95 3.80 3i56M1 SER 117 HB3 -0.08 0.01 -0.17 -0.04 3.93 3.64 3i56M1 TYR 118 H -0.37 0.50 0.31 -0.55 8.29 8.18 3i56M1 TYR 118 HA 0.03 0.11 0.74 -0.75 4.56 4.69 3i56M1 TYR 118 HB2 -0.12 0.06 0.07 -0.04 3.06 3.03 3i56M1 TYR 118 HB3 -0.06 0.09 -0.09 -0.04 2.98 2.88 3i56M1 TYR 118 HD2 -0.18 0.14 -0.30 -0.04 7.15 6.77 3i56M1 TYR 118 HE2 -0.21 -0.03 -0.10 -0.04 6.85 6.47 3i56M1 SER 119 H 0.12 0.15 0.20 -0.55 8.46 8.38 3i56M1 SER 119 HA -0.37 0.18 0.71 -0.75 4.49 4.25 3i56M1 SER 119 HB2 -0.00 -0.02 0.13 -0.04 3.95 4.02 3i56M1 SER 119 HB3 0.05 0.03 0.18 -0.04 3.93 4.15 3i56M1 VAL 120 H -0.07 0.78 0.36 -0.55 8.24 8.76 3i56M1 VAL 120 HA -0.18 0.17 0.78 -0.75 4.13 4.14 3i56M1 VAL 120 HB 0.36 0.00 0.17 -0.04 2.12 2.62 3i56M1 VAL 120 HG13 -0.11 -0.02 -0.09 -0.04 0.97 0.71 3i56M1 VAL 120 HG23 -0.17 -0.01 -0.22 -0.04 0.95 0.51 3i56M1 GLY 121 H 0.23 0.02 0.03 -0.55 8.43 8.17 3i56M1 GLY 121 HA2 0.34 0.04 0.35 -0.51 4.01 4.23 3i56M1 GLY 121 HA3 0.46 0.22 0.80 -0.51 4.01 4.97 3i56M1 GLN 122 H 0.31 0.31 0.24 -0.55 8.47 8.79 3i56M1 GLN 122 HA 0.47 0.06 0.70 -0.75 4.36 4.84 3i56M1 GLN 122 HB2 0.09 0.23 0.15 -0.04 2.15 2.58 3i56M1 GLN 122 HB3 0.13 -0.07 0.01 -0.04 2.02 2.06 3i56M1 GLN 122 HG2 0.14 -0.13 -0.06 -0.04 2.40 2.32 3i56M1 GLN 122 HG3 0.14 0.04 -0.02 -0.04 2.39 2.50 3i56M1 GLN 122 HE21 0.05 -0.04 -0.04 -0.04 6.97 6.90 3i56M1 GLN 122 HE22 0.08 0.08 -0.08 -0.04 7.69 7.72 3i56M1 ASP 123 H 0.17 0.28 0.16 -0.55 8.40 8.46 3i56M1 ASP 123 HA 0.19 0.24 0.89 -0.75 4.63 5.19 3i56M1 ASP 123 HB2 0.16 -0.04 0.22 -0.04 2.71 3.01 3i56M1 ASP 123 HB3 0.38 0.07 0.03 -0.04 2.70 3.14 3i56M1 GLY 124 H 0.08 0.13 0.17 -0.55 8.43 8.26 3i56M1 GLY 124 HA2 0.04 0.15 0.45 -0.51 4.01 4.15 3i56M1 GLY 124 HA3 0.04 0.04 0.36 -0.51 4.01 3.93 3i56M1 ARG 125 H -0.01 -0.04 -0.01 -0.55 8.46 7.84 3i56M1 ARG 125 HA -0.03 0.28 1.01 -0.75 4.34 4.85 3i56M1 ARG 125 HB2 -0.04 0.04 0.14 -0.04 1.90 2.00 3i56M1 ARG 125 HB3 -0.01 0.05 -0.09 -0.04 1.80 1.70 3i56M1 ARG 125 HG2 -0.00 -0.14 0.04 -0.04 1.67 1.53 3i56M1 ARG 125 HG3 -0.04 0.05 -0.08 -0.04 1.67 1.56 3i56M1 ARG 125 HD2 -0.01 0.04 -0.01 -0.04 3.22 3.19 3i56M1 ARG 125 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 3i56M1 GLN 126 H -0.14 0.06 0.02 -0.55 8.47 7.86 3i56M1 GLN 126 HA -0.21 0.17 0.86 -0.75 4.36 4.42 3i56M1 GLN 126 HB2 -0.62 0.10 -0.04 -0.04 2.15 1.55 3i56M1 GLN 126 HB3 -0.29 0.07 -0.23 -0.04 2.02 1.53 3i56M1 GLN 126 HG2 -0.35 -0.23 -0.05 -0.04 2.40 1.73 3i56M1 GLN 126 HG3 -1.55 -0.02 -0.20 -0.04 2.39 0.58 3i56M1 GLN 126 HE21 0.09 0.13 -0.04 -0.04 6.97 7.11 3i56M1 GLN 126 HE22 -0.00 -0.15 -0.06 -0.04 7.69 7.44 3i56M1 LYS 127 H -0.30 0.81 0.35 -0.55 8.42 8.72 3i56M1 LYS 127 HA -0.05 0.14 1.02 -0.75 4.32 4.67 3i56M1 LYS 127 HB2 0.01 0.04 0.04 -0.04 1.87 1.93 3i56M1 LYS 127 HB3 0.08 -0.02 -0.05 -0.04 1.79 1.76 3i56M1 LYS 127 HG2 0.05 0.04 -0.02 -0.04 1.46 1.48 3i56M1 LYS 127 HG3 -0.00 -0.01 -0.23 -0.04 1.46 1.17 3i56M1 LYS 127 HD2 0.10 -0.03 -0.07 -0.04 1.69 1.65 3i56M1 LYS 127 HD3 0.14 -0.04 -0.05 -0.04 1.68 1.69 3i56M1 LYS 127 HE2 0.06 0.03 -0.04 -0.04 2.99 3.00 3i56M1 LYS 127 HE3 0.04 0.01 -0.05 -0.04 2.99 2.95 3i56M1 TRP 128 H 0.27 0.67 0.31 -0.55 7.97 8.68 3i56M1 TRP 128 HA -0.04 0.40 1.13 -0.75 4.62 5.36 3i56M1 TRP 128 HB2 0.07 0.05 -0.08 -0.04 3.23 3.22 3i56M1 TRP 128 HB3 -0.32 -0.04 -0.13 -0.04 3.23 2.70 3i56M1 TRP 128 HD1 -0.24 0.01 -0.31 -0.04 7.22 6.64 3i56M1 TRP 128 HE1 0.04 0.19 -0.21 -0.04 10.20 10.18 3i56M1 TRP 128 HE3 0.26 0.08 -0.37 -0.04 7.59 7.52 3i56M1 TRP 128 HZ2 0.19 0.10 -0.27 -0.04 7.44 7.42 3i56M1 TRP 128 HZ3 0.16 -0.08 -0.19 -0.04 7.13 6.98 3i56M1 TRP 128 HH2 0.12 -0.00 -0.08 -0.04 7.19 7.19 3i56M1 HIS 129 H 0.13 0.64 0.37 -0.55 8.41 9.00 3i56M1 HIS 129 HA -0.08 0.15 1.01 -0.75 4.63 4.95 3i56M1 HIS 129 HB2 -0.07 0.04 0.02 -0.04 3.26 3.21 3i56M1 HIS 129 HB3 -0.12 -0.02 -0.10 -0.04 3.20 2.91 3i56M1 HIS 129 HD2 -0.02 -0.07 -0.37 -0.04 6.97 6.47 3i56M1 HIS 129 HE1 0.01 0.01 -0.22 -0.04 7.75 7.50 3i56M1 GLU 130 H -0.47 0.56 0.29 -0.55 8.60 8.44 3i56M1 GLU 130 HA -0.26 0.34 1.04 -0.75 4.29 4.66 3i56M1 GLU 130 HB2 -1.18 -0.04 0.10 -0.04 2.09 0.93 3i56M1 GLU 130 HB3 -0.43 -0.00 -0.06 -0.04 1.99 1.45 3i56M1 GLU 130 HG2 -0.28 0.07 -0.16 -0.04 2.34 1.92 3i56M1 GLU 130 HG3 -0.31 -0.01 -0.21 -0.04 2.34 1.77 3i56M1 VAL 131 H -0.16 0.73 0.32 -0.55 8.24 8.58 3i56M1 VAL 131 HA -0.15 0.14 1.05 -0.75 4.13 4.42 3i56M1 VAL 131 HB -0.06 0.02 0.04 -0.04 2.12 2.08 3i56M1 VAL 131 HG13 -0.06 0.01 -0.18 -0.04 0.97 0.70 3i56M1 VAL 131 HG23 -0.08 0.01 -0.23 -0.04 0.95 0.61 3i56M1 ILE 132 H -0.05 0.73 0.38 -0.55 8.25 8.76 3i56M1 ILE 132 HA -0.04 0.19 0.83 -0.75 4.18 4.40 3i56M1 ILE 132 HB 0.04 -0.12 0.18 -0.04 1.89 1.96 3i56M1 ILE 132 HG12 0.05 -0.01 -0.09 -0.04 1.49 1.40 3i56M1 ILE 132 HG13 0.02 -0.07 -0.13 -0.04 1.21 0.99 3i56M1 ILE 132 HG23 0.11 0.02 -0.16 -0.04 0.93 0.86 3i56M1 ILE 132 HD13 0.16 -0.02 -0.12 -0.04 0.88 0.86 3i56M1 LEU 133 H -0.10 0.83 0.35 -0.55 8.37 8.91 3i56M1 LEU 133 HA -0.08 0.15 0.94 -0.75 4.35 4.61 3i56M1 LEU 133 HB2 -0.26 -0.03 -0.07 -0.04 1.64 1.23 3i56M1 LEU 133 HB3 -0.13 0.00 -0.13 -0.04 1.64 1.35 3i56M1 LEU 133 HG -0.06 -0.06 -0.37 -0.04 1.64 1.10 3i56M1 LEU 133 HD13 -0.16 0.03 -0.29 -0.04 0.93 0.46 3i56M1 LEU 133 HD23 0.03 -0.00 -0.34 -0.04 0.89 0.54 3i56M1 ILE 134 H -0.09 0.64 0.34 -0.55 8.25 8.59 3i56M1 ILE 134 HA -0.10 0.26 1.13 -0.75 4.18 4.71 3i56M1 ILE 134 HB -0.17 0.02 0.05 -0.04 1.89 1.75 3i56M1 ILE 134 HG12 -0.10 -0.06 -0.22 -0.04 1.49 1.07 3i56M1 ILE 134 HG13 -0.18 0.05 -0.08 -0.04 1.21 0.95 3i56M1 ILE 134 HG23 -0.17 0.01 -0.19 -0.04 0.93 0.54 3i56M1 ILE 134 HD13 -0.07 0.04 -0.14 -0.04 0.88 0.67 3i56M1 ASP 135 H -0.08 0.65 0.32 -0.55 8.40 8.74 3i56M1 ASP 135 HA -0.03 0.18 0.64 -0.75 4.63 4.67 3i56M1 ASP 135 HB2 -0.02 0.01 0.13 -0.04 2.71 2.78 3i56M1 ASP 135 HB3 0.02 -0.05 0.30 -0.04 2.70 2.93 3i56M1 PRO 136 HA -0.08 0.06 0.27 -0.51 4.44 4.18 3i56M1 PRO 136 HB2 -0.05 0.06 0.09 -0.04 2.28 2.34 3i56M1 PRO 136 HB3 -0.10 0.14 -0.01 -0.04 2.02 2.01 3i56M1 PRO 136 HG2 -0.02 -0.01 -0.02 -0.04 2.03 1.93 3i56M1 PRO 136 HG3 -0.03 0.09 0.07 -0.04 2.03 2.12 3i56M1 PRO 136 HD2 -0.02 0.11 0.30 -0.04 3.68 4.03 3i56M1 PRO 136 HD3 -0.05 0.26 0.40 -0.04 3.65 4.22 3i56M1 ASN 137 H -0.00 -0.01 -0.55 -0.55 8.53 7.42 3i56M1 ASN 137 HA -0.02 0.25 0.87 -0.75 4.76 5.11 3i56M1 ASN 137 HB2 -0.01 -0.03 -0.01 -0.04 2.88 2.78 3i56M1 ASN 137 HB3 -0.02 -0.02 0.11 -0.04 2.79 2.81 3i56M1 ASN 137 HD21 -0.00 0.08 -0.04 -0.04 7.03 7.02 3i56M1 ASN 137 HD22 -0.00 -0.02 -0.03 -0.04 7.74 7.65 3i56M1 HIS 138 H 0.07 0.32 -0.06 -0.55 8.41 8.20 3i56M1 HIS 138 HA -0.03 0.21 0.70 -0.75 4.63 4.76 3i56M1 HIS 138 HB2 -0.04 0.00 0.11 -0.04 3.26 3.29 3i56M1 HIS 138 HB3 -0.05 0.02 0.15 -0.04 3.20 3.28 3i56M1 HIS 138 HD2 -0.02 0.00 -0.05 -0.04 6.97 6.86 3i56M1 HIS 138 HE1 -0.02 0.03 0.00 -0.04 7.75 7.72 3i56M1 PRO 139 HA 0.03 0.07 0.41 -0.51 4.44 4.44 3i56M1 PRO 139 HB2 0.02 0.04 0.04 -0.04 2.28 2.34 3i56M1 PRO 139 HB3 -0.01 0.09 0.10 -0.04 2.02 2.16 3i56M1 PRO 139 HG2 0.00 -0.01 0.07 -0.04 2.03 2.05 3i56M1 PRO 139 HG3 -0.09 0.08 0.08 -0.04 2.03 2.06 3i56M1 PRO 139 HD2 -0.55 0.06 0.29 -0.04 3.68 3.44 3i56M1 PRO 139 HD3 -0.13 0.28 0.21 -0.04 3.65 3.97 3i56M1 ALA 140 H 0.59 0.09 -0.49 -0.55 8.40 8.05 3i56M1 ALA 140 HA 0.02 0.09 0.39 -0.75 4.34 4.09 3i56M1 ALA 140 HB3 -0.19 0.04 0.07 -0.04 1.41 1.28 3i56M1 ILE 141 H 0.04 0.42 -0.25 -0.55 8.25 7.91 3i56M1 ILE 141 HA -0.07 0.10 0.75 -0.75 4.18 4.22 3i56M1 ILE 141 HB -0.04 0.17 0.12 -0.04 1.89 2.10 3i56M1 ILE 141 HG12 -0.12 0.00 -0.10 -0.04 1.49 1.23 3i56M1 ILE 141 HG13 -0.11 -0.02 -0.19 -0.04 1.21 0.86 3i56M1 ILE 141 HG23 -0.14 -0.01 -0.29 -0.04 0.93 0.44 3i56M1 ILE 141 HD13 -0.11 -0.02 0.02 -0.04 0.88 0.74 3i56M1 GLN 142 H 0.01 0.34 0.03 -0.55 8.47 8.30 3i56M1 GLN 142 HA -0.03 0.10 0.29 -0.75 4.36 3.97 3i56M1 GLN 142 HB2 0.00 -0.06 0.03 -0.04 2.15 2.08 3i56M1 GLN 142 HB3 -0.01 0.01 0.04 -0.04 2.02 2.02 3i56M1 GLN 142 HG2 -0.02 0.10 -0.03 -0.04 2.40 2.40 3i56M1 GLN 142 HG3 -0.01 0.06 -0.24 -0.04 2.39 2.16 3i56M1 GLN 142 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.86 3i56M1 GLN 142 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.64 3i56M1 ASN 143 H -0.00 0.10 -0.68 -0.55 8.53 7.39 3i56M1 ASN 143 HA 0.00 0.18 0.74 -0.75 4.76 4.93 3i56M1 ASN 143 HB2 0.00 0.10 -0.01 -0.04 2.88 2.93 3i56M1 ASN 143 HB3 0.00 -0.06 0.06 -0.04 2.79 2.75 3i56M1 ASN 143 HD21 0.01 -0.09 -0.02 -0.04 7.03 6.89 3i56M1 ASN 143 HD22 0.02 0.17 0.02 -0.04 7.74 7.91 3i56M1 ASP 144 H -0.02 0.26 -0.35 -0.55 8.40 7.74 3i56M1 ASP 144 HA -0.01 0.03 0.55 -0.75 4.63 4.45 3i56M1 ASP 144 HB2 -0.04 0.30 0.19 -0.04 2.71 3.12 3i56M1 ASP 144 HB3 -0.04 0.02 0.18 -0.04 2.70 2.82 3i56M1 ASP 145 H 0.01 0.19 0.21 -0.55 8.40 8.27 3i56M1 ASP 145 HA 0.05 0.12 0.33 -0.75 4.63 4.37 3i56M1 ASP 145 HB2 0.03 -0.04 0.15 -0.04 2.71 2.80 3i56M1 ASP 145 HB3 0.04 0.03 0.05 -0.04 2.70 2.77 3i56M1 ASP 146 H 0.04 0.06 -0.14 -0.55 8.40 7.81 3i56M1 ASP 146 HA 0.13 0.17 0.50 -0.75 4.63 4.67 3i56M1 ASP 146 HB2 0.04 -0.01 0.00 -0.04 2.71 2.70 3i56M1 ASP 146 HB3 0.08 0.08 0.12 -0.04 2.70 2.94 3i56M1 LEU 147 H 0.05 0.20 -0.47 -0.55 8.37 7.60 3i56M1 LEU 147 HA -0.03 0.21 0.82 -0.75 4.35 4.60 3i56M1 LEU 147 HB2 -0.08 -0.02 -0.03 -0.04 1.64 1.47 3i56M1 LEU 147 HB3 -0.20 -0.03 0.01 -0.04 1.64 1.38 3i56M1 LEU 147 HG -0.00 -0.03 -0.34 -0.04 1.64 1.22 3i56M1 LEU 147 HD13 -0.09 -0.01 -0.09 -0.04 0.93 0.70 3i56M1 LEU 147 HD23 -0.01 0.08 0.06 -0.04 0.89 0.98 3i56M1 SER 148 H 0.00 0.47 0.12 -0.55 8.46 8.50 3i56M1 SER 148 HA -0.13 0.06 0.21 -0.75 4.49 3.88 3i56M1 SER 148 HB2 -0.00 -0.04 0.06 -0.04 3.95 3.93 3i56M1 SER 148 HB3 -0.01 0.13 -0.07 -0.04 3.93 3.94 3i56M1 TRP 149 H 0.01 0.14 -0.57 -0.55 7.97 7.00 3i56M1 TRP 149 HA -0.00 0.07 0.42 -0.75 4.62 4.35 3i56M1 TRP 149 HB2 -0.00 0.00 0.01 -0.04 3.23 3.20 3i56M1 TRP 149 HB3 -0.00 0.01 0.02 -0.04 3.23 3.21 3i56M1 TRP 149 HD1 -0.01 -0.01 -0.24 -0.04 7.22 6.92 3i56M1 TRP 149 HE1 -0.01 0.18 0.01 -0.04 10.20 10.35 3i56M1 TRP 149 HE3 -0.00 -0.04 -0.32 -0.04 7.59 7.18 3i56M1 TRP 149 HZ2 -0.01 0.04 0.05 -0.04 7.44 7.48 3i56M1 TRP 149 HZ3 -0.01 0.01 -0.03 -0.04 7.13 7.06 3i56M1 TRP 149 HH2 -0.01 0.04 0.05 -0.04 7.19 7.23 3i56M1 ILE 150 H -1.00 0.42 -0.16 -0.55 8.25 6.96 3i56M1 ILE 150 HA -0.31 0.09 0.49 -0.75 4.18 3.70 3i56M1 ILE 150 HB -1.89 0.01 0.07 -0.04 1.89 0.04 3i56M1 ILE 150 HG12 -0.29 -0.02 0.05 -0.04 1.49 1.19 3i56M1 ILE 150 HG13 -0.39 0.01 0.07 -0.04 1.21 0.86 3i56M1 ILE 150 HG23 -0.48 0.06 -0.14 -0.04 0.93 0.33 3i56M1 ILE 150 HD13 -0.38 -0.00 -0.12 -0.04 0.88 0.33 3i56M1 CYS 151 H -0.15 0.29 -0.61 -0.55 8.50 7.49 3i56M1 CYS 151 HA -0.08 0.11 0.57 -0.75 4.58 4.42 3i56M1 CYS 151 HB2 -0.04 0.16 0.06 -0.04 2.97 3.10 3i56M1 CYS 151 HB3 -0.04 0.01 0.12 -0.04 2.97 3.01 3i56M1 ALA 152 H 0.01 0.26 -0.27 -0.55 8.40 7.86 3i56M1 ALA 152 HA 0.02 0.04 0.45 -0.75 4.34 4.09 3i56M1 ALA 152 HB3 0.07 0.01 0.08 -0.04 1.41 1.53 3i56M1 ASP 153 H 0.02 0.14 0.18 -0.55 8.40 8.19 3i56M1 ASP 153 HA 0.02 0.13 0.36 -0.75 4.63 4.39 3i56M1 ASP 153 HB2 0.02 -0.04 0.13 -0.04 2.71 2.78 3i56M1 ASP 153 HB3 0.02 0.03 0.07 -0.04 2.70 2.78 3i56M1 ASP 154 H 0.04 0.06 -0.30 -0.55 8.40 7.65 3i56M1 ASP 154 HA 0.04 0.16 0.53 -0.75 4.63 4.60 3i56M1 ASP 154 HB2 0.04 0.05 0.14 -0.04 2.71 2.90 3i56M1 ASP 154 HB3 0.03 -0.03 0.05 -0.04 2.70 2.71 3i56M1 GLN 155 H 0.05 0.51 -0.51 -0.55 8.47 7.97 3i56M1 GLN 155 HA 0.09 0.14 0.77 -0.75 4.36 4.60 3i56M1 GLN 155 HB2 0.04 0.28 -0.02 -0.04 2.15 2.40 3i56M1 GLN 155 HB3 0.06 -0.07 0.14 -0.04 2.02 2.10 3i56M1 GLN 155 HG2 0.16 -0.11 -0.19 -0.04 2.40 2.21 3i56M1 GLN 155 HG3 0.26 0.12 0.02 -0.04 2.39 2.75 3i56M1 GLN 155 HE21 0.18 -0.00 -0.03 -0.04 6.97 7.08 3i56M1 GLN 155 HE22 0.22 -0.03 -0.07 -0.04 7.69 7.77 3i56M1 ALA 156 H 0.04 0.29 -0.16 -0.55 8.40 8.02 3i56M1 ALA 156 HA 0.04 0.02 0.49 -0.75 4.34 4.15 3i56M1 ALA 156 HB3 0.04 0.02 0.11 -0.04 1.41 1.54 3i56M1 ASP 157 H 0.09 0.20 0.21 -0.55 8.40 8.36 3i56M1 ASP 157 HA 0.26 0.00 0.33 -0.75 4.63 4.47 3i56M1 ASP 157 HB2 0.15 0.25 -0.08 -0.04 2.71 2.98 3i56M1 ASP 157 HB3 0.43 -0.11 0.18 -0.04 2.70 3.16 3i56M1 ARG 158 H 0.04 0.34 -0.13 -0.55 8.46 8.16 3i56M1 ARG 158 HA 0.05 0.14 0.14 -0.75 4.34 3.91 3i56M1 ARG 158 HB2 0.06 -0.02 0.01 -0.04 1.90 1.90 3i56M1 ARG 158 HB3 0.06 0.28 0.04 -0.04 1.80 2.14 3i56M1 ARG 158 HG2 -0.01 -0.21 0.12 -0.04 1.67 1.54 3i56M1 ARG 158 HG3 0.01 -0.09 -0.13 -0.04 1.67 1.42 3i56M1 ARG 158 HD2 0.03 0.13 0.08 -0.04 3.22 3.41 3i56M1 ARG 158 HD3 0.03 0.29 0.02 -0.04 3.22 3.53 3i56M1 VAL 159 H -0.18 0.11 -0.27 -0.55 8.24 7.35 3i56M1 VAL 159 HA -0.13 -0.02 0.41 -0.75 4.13 3.63 3i56M1 VAL 159 HB -0.24 -0.01 0.02 -0.04 2.12 1.85 3i56M1 VAL 159 HG13 -1.01 0.04 -0.11 -0.04 0.97 -0.16 3i56M1 VAL 159 HG23 -0.23 -0.01 -0.16 -0.04 0.95 0.51 3i56M1 PHE 160 H -0.26 0.29 -0.15 -0.55 8.34 7.66 3i56M1 PHE 160 HA 0.00 0.07 0.44 -0.75 4.62 4.37 3i56M1 PHE 160 HB2 0.01 0.16 0.04 -0.04 3.15 3.31 3i56M1 PHE 160 HB3 0.00 0.01 0.10 -0.04 3.06 3.12 3i56M1 PHE 160 HD2 0.00 0.03 0.02 -0.04 7.28 7.29 3i56M1 PHE 160 HE2 0.00 0.05 -0.04 -0.04 7.38 7.34 3i56M1 PHE 160 HZ 0.01 0.06 -0.20 -0.04 7.32 7.15 3i56M1 ARG 161 H 0.05 0.16 -0.52 -0.55 8.46 7.59 3i56M1 ARG 161 HA 0.06 0.18 0.78 -0.75 4.34 4.61 3i56M1 ARG 161 HB2 0.06 0.03 -0.04 -0.04 1.90 1.90 3i56M1 ARG 161 HB3 0.05 -0.01 0.08 -0.04 1.80 1.88 3i56M1 ARG 161 HG2 0.08 0.00 -0.12 -0.04 1.67 1.59 3i56M1 ARG 161 HG3 0.12 0.08 -0.17 -0.04 1.67 1.66 3i56M1 ARG 161 HD2 0.05 -0.04 -0.04 -0.04 3.22 3.15 3i56M1 ARG 161 HD3 0.06 -0.03 -0.06 -0.04 3.22 3.14 3i56M1 GLY 162 H -0.00 0.21 -0.35 -0.55 8.43 7.73 3i56M1 GLY 162 HA2 -0.02 -0.06 0.31 -0.51 4.01 3.73 3i56M1 GLY 162 HA3 0.00 0.11 0.40 -0.51 4.01 4.01 3i56M1 LEU 163 H 0.00 0.65 0.02 -0.55 8.37 8.49 3i56M1 LEU 163 HA 0.01 0.20 0.66 -0.75 4.35 4.47 3i56M1 LEU 163 HB2 0.04 -0.05 0.06 -0.04 1.64 1.65 3i56M1 LEU 163 HB3 0.05 -0.00 0.15 -0.04 1.64 1.79 3i56M1 LEU 163 HG 0.03 -0.01 -0.18 -0.04 1.64 1.44 3i56M1 LEU 163 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.92 3i56M1 LEU 163 HD23 0.02 0.01 -0.10 -0.04 0.89 0.78 3i56M1 THR 164 H -0.01 -0.03 -0.33 -0.55 8.28 7.36 3i56M1 THR 164 HA 0.03 0.30 0.48 -0.75 4.39 4.45 3i56M1 THR 164 HB -0.03 -0.13 -0.04 -0.04 4.32 4.08 3i56M1 THR 164 HG23 -0.01 -0.07 0.00 -0.04 1.22 1.10 3i56M1 GLY 165 H 0.02 0.26 0.18 -0.55 8.43 8.34 3i56M1 GLY 165 HA2 -0.00 0.20 0.49 -0.51 4.01 4.19 3i56M1 GLY 165 HA3 0.01 0.12 0.39 -0.51 4.01 4.02 3i56M1 ALA 166 H -0.00 0.09 -0.04 -0.55 8.40 7.91 3i56M1 ALA 166 HA -0.00 0.10 0.28 -0.75 4.34 3.97 3i56M1 ALA 166 HB3 -0.03 0.01 -0.02 -0.04 1.41 1.33 3i56M1 GLY 167 H -0.02 -0.06 -0.78 -0.55 8.43 7.03 3i56M1 GLY 167 HA2 -0.02 0.03 0.36 -0.51 4.01 3.87 3i56M1 GLY 167 HA3 -0.02 0.03 0.14 -0.51 4.01 3.66 3i56M1 ARG 168 H -0.01 0.59 -0.07 -0.55 8.46 8.41 3i56M1 ARG 168 HA -0.00 0.10 0.34 -0.75 4.34 4.03 3i56M1 ARG 168 HB2 -0.01 0.01 0.13 -0.04 1.90 1.99 3i56M1 ARG 168 HB3 -0.01 -0.03 0.01 -0.04 1.80 1.73 3i56M1 ARG 168 HG2 -0.01 -0.00 0.04 -0.04 1.67 1.66 3i56M1 ARG 168 HG3 -0.00 0.14 0.04 -0.04 1.67 1.81 3i56M1 ARG 168 HD2 -0.02 -0.03 -0.10 -0.04 3.22 3.03 3i56M1 ARG 168 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.11 3i56M1 ARG 169 H -0.00 0.50 -0.24 -0.55 8.46 8.17 3i56M1 ARG 169 HA -0.00 -0.00 0.35 -0.75 4.34 3.94 3i56M1 ARG 169 HB2 0.00 0.03 0.08 -0.04 1.90 1.97 3i56M1 ARG 169 HB3 0.00 -0.04 -0.00 -0.04 1.80 1.72 3i56M1 ARG 169 HG2 0.00 -0.03 -0.02 -0.04 1.67 1.58 3i56M1 ARG 169 HG3 -0.00 0.09 -0.01 -0.04 1.67 1.71 3i56M1 ARG 169 HD2 0.01 -0.04 -0.04 -0.04 3.22 3.12 3i56M1 ARG 169 HD3 0.01 0.01 -0.04 -0.04 3.22 3.15 3i56M1 ASN 170 H -0.01 0.37 -0.26 -0.55 8.53 8.08 3i56M1 ASN 170 HA -0.00 0.01 0.43 -0.75 4.76 4.44 3i56M1 ASN 170 HB2 -0.01 -0.08 0.18 -0.04 2.88 2.93 3i56M1 ASN 170 HB3 -0.01 0.16 0.19 -0.04 2.79 3.09 3i56M1 ASN 170 HD21 -0.00 0.23 0.07 -0.04 7.03 7.28 3i56M1 ASN 170 HD22 -0.00 -0.06 0.09 -0.04 7.74 7.73 3i56M1 ARG 171 H -0.00 0.25 -0.47 -0.55 8.46 7.69 3i56M1 ARG 171 HA -0.00 0.13 0.67 -0.75 4.34 4.38 3i56M1 ARG 171 HB2 -0.00 0.08 0.10 -0.04 1.90 2.03 3i56M1 ARG 171 HB3 -0.00 -0.05 0.13 -0.04 1.80 1.83 3i56M1 ARG 171 HG2 0.00 -0.05 0.01 -0.04 1.67 1.59 3i56M1 ARG 171 HG3 -0.00 0.21 0.01 -0.04 1.67 1.84 3i56M1 ARG 171 HD2 0.00 -0.13 0.07 -0.04 3.22 3.12 3i56M1 ARG 171 HD3 0.01 -0.03 0.01 -0.04 3.22 3.17 3i56M1 GLY 172 H -0.00 0.31 -0.51 -0.55 8.43 7.68 3i56M1 GLY 172 HA2 0.00 -0.00 0.27 -0.51 4.01 3.77 3i56M1 GLY 172 HA3 0.00 0.07 0.46 -0.51 4.01 4.02 3i56M1 LEU 173 H -0.00 0.41 -0.11 -0.55 8.37 8.12 3i56M1 LEU 173 HA -0.00 0.19 0.50 -0.75 4.35 4.28 3i56M1 LEU 173 HB2 -0.01 0.18 0.03 -0.04 1.64 1.80 3i56M1 LEU 173 HB3 -0.01 -0.03 0.08 -0.04 1.64 1.65 3i56M1 LEU 173 HG -0.00 0.04 -0.31 -0.04 1.64 1.32 3i56M1 LEU 173 HD13 -0.00 -0.00 -0.02 -0.04 0.93 0.87 3i56M1 LEU 173 HD23 -0.01 0.00 -0.14 -0.04 0.89 0.71 3i56M1 SER 174 H -0.00 0.04 -0.39 -0.55 8.46 7.57 3i56M1 SER 174 HA -0.01 0.08 0.39 -0.75 4.49 4.20 3i56M1 SER 174 HB2 0.00 -0.06 0.09 -0.04 3.95 3.94 3i56M1 SER 174 HB3 -0.00 -0.02 -0.03 -0.04 3.93 3.84 3i56M1 GLY 175 H -0.00 0.06 -0.05 -0.55 8.43 7.90 3i56M1 GLY 175 HA2 -0.00 -0.02 0.39 -0.51 4.01 3.86 3i56M1 GLY 175 HA3 -0.00 0.03 0.23 -0.51 4.01 3.76 3i56M1 LYS 176 H -0.00 0.05 0.17 -0.55 8.42 8.08 3i56M1 LYS 176 HA -0.01 0.25 0.69 -0.75 4.32 4.50 3i56M1 LYS 176 HB2 -0.01 -0.09 0.08 -0.04 1.87 1.82 3i56M1 LYS 176 HB3 -0.01 0.00 0.10 -0.04 1.79 1.84 3i56M1 LYS 176 HG2 -0.01 0.12 -0.01 -0.04 1.46 1.52 3i56M1 LYS 176 HG3 -0.01 0.02 0.06 -0.04 1.46 1.48 3i56M1 LYS 176 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 3i56M1 LYS 176 HD3 -0.01 -0.06 0.02 -0.04 1.68 1.59 3i56M1 LYS 176 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.94 3i56M1 LYS 176 HE3 -0.01 0.05 0.02 -0.04 2.99 3.01 3i56M1 GLY 177 H -0.00 -0.05 -0.12 -0.55 8.43 7.70 3i56M1 GLY 177 HA2 -0.00 0.26 0.73 -0.51 4.01 4.49 3i56M1 GLY 177 HA3 -0.00 -0.08 0.35 -0.51 4.01 3.76 3i56M1 LYS 178 H -0.00 0.10 0.11 -0.55 8.42 8.08 3i56M1 LYS 178 HA -0.00 0.03 0.44 -0.75 4.32 4.03 3i56M1 LYS 178 HB2 -0.00 0.02 0.14 -0.04 1.87 1.98 3i56M1 LYS 178 HB3 -0.00 0.00 0.12 -0.04 1.79 1.87 3i56M1 LYS 178 HG2 0.00 -0.03 -0.00 -0.04 1.46 1.39 3i56M1 LYS 178 HG3 0.00 0.02 0.03 -0.04 1.46 1.47 3i56M1 LYS 178 HD2 0.00 0.00 -0.10 -0.04 1.69 1.55 3i56M1 LYS 178 HD3 0.00 0.02 -0.03 -0.04 1.68 1.63 3i56M1 LYS 178 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 3i56M1 LYS 178 HE3 0.00 -0.03 0.02 -0.04 2.99 2.94 3i56M1 GLY 179 H -0.00 0.12 0.16 -0.55 8.43 8.16 3i56M1 GLY 179 HA2 0.00 0.01 0.39 -0.51 4.01 3.90 3i56M1 GLY 179 HA3 0.00 0.22 0.79 -0.51 4.01 4.51 3i56M1 SER 180 H -0.00 0.43 -0.29 -0.55 8.46 8.05 3i56M1 SER 180 HA -0.00 0.18 0.75 -0.75 4.49 4.66 3i56M1 SER 180 HB2 -0.00 0.01 0.11 -0.04 3.95 4.03 3i56M1 SER 180 HB3 -0.00 -0.02 -0.13 -0.04 3.93 3.73 3i56M1 GLU 181 H -0.00 0.04 -0.35 -0.55 8.60 7.75 3i56M1 GLU 181 HA -0.00 0.17 0.44 -0.75 4.29 4.15 3i56M1 GLU 181 HB2 -0.00 -0.03 0.07 -0.04 2.09 2.09 3i56M1 GLU 181 HB3 -0.00 0.07 0.02 -0.04 1.99 2.04 3i56M1 GLU 181 HG2 -0.00 0.03 0.01 -0.04 2.34 2.35 3i56M1 GLU 181 HG3 -0.00 0.07 -0.02 -0.04 2.34 2.35 3i56M1 LYS 182 H -0.00 0.07 -0.10 -0.55 8.42 7.83 3i56M1 LYS 182 HA 0.00 0.23 0.55 -0.75 4.32 4.34 3i56M1 LYS 182 HB2 0.00 0.01 -0.16 -0.04 1.87 1.68 3i56M1 LYS 182 HB3 0.00 -0.04 -0.02 -0.04 1.79 1.68 3i56M1 LYS 182 HG2 0.00 -0.14 -0.03 -0.04 1.46 1.25 3i56M1 LYS 182 HG3 0.00 0.10 -0.05 -0.04 1.46 1.47 3i56M1 LYS 182 HD2 0.00 0.08 -0.00 -0.04 1.69 1.72 3i56M1 LYS 182 HD3 0.00 0.03 -0.13 -0.04 1.68 1.54 3i56M1 LYS 182 HE2 0.00 0.03 -0.01 -0.04 2.99 2.97 3i56M1 LYS 182 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 3i56M1 THR 183 H -0.00 0.07 -0.59 -0.55 8.28 7.21 3i56M1 THR 183 HA 0.00 0.13 0.84 -0.75 4.39 4.61 3i56M1 THR 183 HB -0.00 0.18 -0.10 -0.04 4.32 4.37 3i56M1 THR 183 HG23 0.00 -0.05 -0.04 -0.04 1.22 1.09 3i56M1 ARG 184 H -0.00 0.30 -0.01 -0.55 8.46 8.19 3i56M1 ARG 184 HA -0.00 0.07 0.46 -0.75 4.34 4.11 3i56M1 ARG 184 HB2 -0.00 0.03 0.05 -0.04 1.90 1.93 3i56M1 ARG 184 HB3 -0.00 0.08 0.09 -0.04 1.80 1.93 3i56M1 ARG 184 HG2 -0.00 -0.03 -0.08 -0.04 1.67 1.52 3i56M1 ARG 184 HG3 -0.01 -0.01 0.06 -0.04 1.67 1.67 3i56M1 ARG 184 HD2 -0.01 0.03 0.02 -0.04 3.22 3.22 3i56M1 ARG 184 HD3 -0.01 -0.06 0.01 -0.04 3.22 3.12 3i56M1 PRO 185 HA -0.00 0.04 0.36 -0.51 4.44 4.34 3i56M1 PRO 185 HB2 -0.00 0.01 0.02 -0.04 2.28 2.27 3i56M1 PRO 185 HB3 -0.00 0.01 0.09 -0.04 2.02 2.08 3i56M1 PRO 185 HG2 0.00 -0.03 0.04 -0.04 2.03 2.01 3i56M1 PRO 185 HG3 -0.00 0.01 0.06 -0.04 2.03 2.06 3i56M1 PRO 185 HD2 -0.00 0.19 0.50 -0.04 3.68 4.32 3i56M1 PRO 185 HD3 -0.00 0.06 -0.05 -0.04 3.65 3.62 3i56M1 SER 186 H 0.00 0.36 -0.11 -0.55 8.46 8.17 3i56M1 SER 186 HA 0.00 0.18 0.58 -0.75 4.49 4.50 3i56M1 SER 186 HB2 0.01 -0.04 0.15 -0.04 3.95 4.03 3i56M1 SER 186 HB3 0.00 0.17 -0.17 -0.04 3.93 3.90 3i56M1 LEU 187 H 0.00 0.19 0.20 -0.55 8.37 8.21 3i56M1 LEU 187 HA 0.00 0.28 0.59 -0.75 4.35 4.47 3i56M1 LEU 187 HB2 0.00 -0.03 0.19 -0.04 1.64 1.76 3i56M1 LEU 187 HB3 0.00 -0.05 0.10 -0.04 1.64 1.65 3i56M1 LEU 187 HG 0.00 0.07 0.15 -0.04 1.64 1.82 3i56M1 LEU 187 HD13 0.00 0.01 0.07 -0.04 0.93 0.97 3i56M1 LEU 187 HD23 0.00 0.06 0.09 -0.04 0.89 1.01 3i56M1 ARG 188 H 0.01 0.13 -0.01 -0.55 8.46 8.03 3i56M1 ARG 188 HA 0.00 0.09 0.31 -0.75 4.34 3.99 3i56M1 ARG 188 HB2 0.01 0.02 0.09 -0.04 1.90 1.98 3i56M1 ARG 188 HB3 0.01 0.03 0.00 -0.04 1.80 1.79 3i56M1 ARG 188 HG2 0.00 0.01 -0.00 -0.04 1.67 1.65 3i56M1 ARG 188 HG3 0.01 0.01 0.03 -0.04 1.67 1.68 3i56M1 ARG 188 HD2 0.01 0.02 -0.00 -0.04 3.22 3.20 3i56M1 ARG 188 HD3 0.01 0.01 -0.04 -0.04 3.22 3.16 3i56M1 SER 189 H 0.00 0.10 -0.50 -0.55 8.46 7.52 3i56M1 SER 189 HA 0.00 0.12 0.53 -0.75 4.49 4.39 3i56M1 SER 189 HB2 0.00 0.01 0.07 -0.04 3.95 3.99 3i56M1 SER 189 HB3 0.00 -0.06 -0.00 -0.04 3.93 3.83 3i56M1 ASN 190 H 0.00 0.22 -0.46 -0.55 8.53 7.75 3i56M1 ASN 190 HA 0.00 0.18 0.78 -0.75 4.76 4.96 3i56M1 ASN 190 HB2 0.00 0.13 0.16 -0.04 2.88 3.12 3i56M1 ASN 190 HB3 0.00 -0.13 0.23 -0.04 2.79 2.84 3i56M1 ASN 190 HD21 -0.00 0.36 -0.70 -0.04 7.03 6.64 3i56M1 ASN 190 HD22 0.00 0.16 -0.62 -0.04 7.74 7.24 3i56M1 GLY 191 H 0.00 0.23 -0.49 -0.55 8.43 7.63 3i56M1 GLY 191 HA2 0.00 0.03 0.26 -0.51 4.01 3.79 3i56M1 GLY 191 HA3 0.00 0.07 0.37 -0.51 4.01 3.93 3i56M1 GLY 192 H 0.00 0.43 -0.21 -0.55 8.43 8.11 3i56M1 GLY 192 HA2 0.00 -0.05 0.23 -0.51 4.01 3.68 3i56M1 GLY 192 HA3 0.00 0.05 0.40 -0.51 4.01 3.95 3i56M1 LYS 193 H 0.00 0.18 -0.05 -0.55 8.42 8.01 3i56M1 LYS 193 HA 0.00 0.21 0.82 -0.75 4.32 4.60 3i56M1 LYS 193 HB2 0.00 0.09 0.06 -0.04 1.87 1.98 3i56M1 LYS 193 HB3 0.00 -0.08 0.13 -0.04 1.79 1.80 3i56M1 LYS 193 HG2 0.00 -0.04 -0.07 -0.04 1.46 1.30 3i56M1 LYS 193 HG3 0.00 0.06 -0.49 -0.04 1.46 0.98 3i56M1 LYS 193 HD2 0.00 0.22 0.03 -0.04 1.69 1.90 3i56M1 LYS 193 HD3 0.00 -0.10 -0.01 -0.04 1.68 1.53 3i56M1 LYS 193 HE2 -0.00 -0.05 -0.03 -0.04 2.99 2.86 3i56M1 LYS 193 HE3 0.00 0.06 -0.03 -0.04 2.99 2.98 3i56M1 GLY 194 H 0.00 0.05 -0.15 -0.55 8.43 7.79 3i56M1 GLY 194 HA2 0.00 0.13 0.33 -0.51 4.01 3.97 3i56M1 GLY 194 HA3 0.00 0.12 0.07 -0.51 4.01 3.69