============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TRP 17 1.040 -3.100 4.931 15.892 -99.200 -91.000 TRP6 17 1.020 -1.449 3.868 17.200 -99.200 -91.000 TRP 25 1.040 -1.811 -4.358 10.233 -99.200 -91.000 TRP6 25 1.020 -3.984 -3.811 9.495 -99.200 -91.000 PHE 29 1.000 0.315 7.794 5.667 -99.200 -91.000 TYR 30 0.840 -5.047 7.481 -1.953 -99.200 -91.000 TRP 33 1.040 -4.946 16.751 -2.900 -99.200 -91.000 TRP6 33 1.020 -2.778 16.162 -2.179 -99.200 -91.000 TRP 44 1.040 -1.822 -0.165 -2.081 -99.200 -91.000 TRP6 44 1.020 0.392 -0.459 -1.320 -99.200 -91.000 PHE 47 1.000 1.342 -5.083 -1.627 -99.200 -91.000 TRP 50 1.040 1.618 -9.714 -5.043 -99.200 -91.000 TRP6 50 1.020 2.815 -8.811 -3.221 -99.200 -91.000 PHE 73 1.000 1.445 5.858 10.478 -99.200 -91.000 TYR 82 0.840 6.038 5.924 6.922 -99.200 -91.000 HIS 83 0.900 7.145 -4.125 6.775 -99.200 -91.000 PHE 89 1.000 4.828 2.354 12.884 -99.200 -91.000 TYR 92 0.840 8.375 -0.186 -1.154 -99.200 -91.000 PHE 101 1.000 4.818 -2.082 -3.994 -99.200 -91.000 PHE 104 1.000 9.403 -3.718 2.504 -99.200 -91.000 TRP 110 1.040 10.606 -7.072 6.419 -99.200 -91.000 TRP6 110 1.020 11.623 -7.799 8.420 -99.200 -91.000 TRP 119 1.040 3.980 4.902 17.353 -99.200 -91.000 TRP6 119 1.020 3.285 4.933 15.099 -99.200 -91.000 PHE 120 1.000 7.183 12.306 20.103 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5eA16 GLY 1 HA2 0.01 -0.10 0.19 -0.51 4.01 3.60 1x5eA16 GLY 1 HA3 0.01 -0.03 0.10 -0.51 4.01 3.58 1x5eA16 SER 2 H 0.00 0.07 0.04 -0.55 8.46 8.03 1x5eA16 SER 2 HA 0.01 0.05 0.38 -0.75 4.49 4.17 1x5eA16 SER 2 HB2 -0.01 -0.05 0.13 -0.04 3.95 3.98 1x5eA16 SER 2 HB3 -0.01 0.02 -0.05 -0.04 3.93 3.84 1x5eA16 SER 3 H 0.02 0.22 0.26 -0.55 8.46 8.42 1x5eA16 SER 3 HA 0.00 0.08 0.89 -0.75 4.49 4.71 1x5eA16 SER 3 HB2 0.02 0.06 0.13 -0.04 3.95 4.12 1x5eA16 SER 3 HB3 0.01 -0.08 -0.00 -0.04 3.93 3.81 1x5eA16 GLY 4 H 0.00 0.11 0.07 -0.55 8.43 8.06 1x5eA16 GLY 4 HA2 -0.00 -0.06 0.42 -0.51 4.01 3.86 1x5eA16 GLY 4 HA3 0.00 0.12 0.50 -0.51 4.01 4.13 1x5eA16 SER 5 H -0.01 0.10 0.05 -0.55 8.46 8.05 1x5eA16 SER 5 HA -0.02 0.26 0.49 -0.75 4.49 4.46 1x5eA16 SER 5 HB2 -0.01 -0.04 0.14 -0.04 3.95 3.99 1x5eA16 SER 5 HB3 -0.02 0.01 0.18 -0.04 3.93 4.05 1x5eA16 SER 6 H -0.01 0.36 -0.78 -0.55 8.46 7.48 1x5eA16 SER 6 HA -0.01 -0.03 0.44 -0.75 4.49 4.13 1x5eA16 SER 6 HB2 0.00 0.09 0.16 -0.04 3.95 4.17 1x5eA16 SER 6 HB3 -0.00 0.00 0.11 -0.04 3.93 4.00 1x5eA16 GLY 7 H -0.03 0.33 0.29 -0.55 8.43 8.47 1x5eA16 GLY 7 HA2 -0.05 -0.00 0.33 -0.51 4.01 3.77 1x5eA16 GLY 7 HA3 -0.05 -0.04 0.33 -0.51 4.01 3.74 1x5eA16 ASN 8 H -0.11 0.05 0.13 -0.55 8.53 8.05 1x5eA16 ASN 8 HA -0.14 0.11 0.43 -0.75 4.76 4.41 1x5eA16 ASN 8 HB2 -0.24 -0.08 0.03 -0.04 2.88 2.54 1x5eA16 ASN 8 HB3 -0.28 0.09 0.05 -0.04 2.79 2.61 1x5eA16 ASN 8 HD21 -0.18 -0.02 -0.07 -0.04 7.03 6.73 1x5eA16 ASN 8 HD22 -0.12 -0.01 -0.00 -0.04 7.74 7.57 1x5eA16 VAL 9 H -0.12 -0.08 -0.13 -0.55 8.24 7.36 1x5eA16 VAL 9 HA -0.14 0.09 0.47 -0.75 4.13 3.80 1x5eA16 VAL 9 HB -0.00 -0.01 0.02 -0.04 2.12 2.08 1x5eA16 VAL 9 HG13 0.18 -0.02 -0.18 -0.04 0.97 0.91 1x5eA16 VAL 9 HG23 -0.11 -0.03 -0.09 -0.04 0.95 0.68 1x5eA16 ARG 10 H 0.00 0.57 0.48 -0.55 8.46 8.96 1x5eA16 ARG 10 HA 0.04 0.23 0.80 -0.75 4.34 4.66 1x5eA16 ARG 10 HB2 0.14 0.11 0.14 -0.04 1.90 2.25 1x5eA16 ARG 10 HB3 0.23 -0.10 -0.04 -0.04 1.80 1.86 1x5eA16 ARG 10 HG2 -0.04 0.14 -0.08 -0.04 1.67 1.65 1x5eA16 ARG 10 HG3 -0.06 -0.04 0.01 -0.04 1.67 1.54 1x5eA16 ARG 10 HD2 0.17 -0.06 0.01 -0.04 3.22 3.31 1x5eA16 ARG 10 HD3 0.08 -0.07 0.09 -0.04 3.22 3.28 1x5eA16 VAL 11 H 0.07 0.24 0.15 -0.55 8.24 8.15 1x5eA16 VAL 11 HA 0.05 0.23 1.01 -0.75 4.13 4.67 1x5eA16 VAL 11 HB 0.03 -0.01 0.21 -0.04 2.12 2.32 1x5eA16 VAL 11 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.83 1x5eA16 VAL 11 HG23 0.03 0.01 -0.09 -0.04 0.95 0.86 1x5eA16 ILE 12 H 0.04 0.25 0.07 -0.55 8.25 8.05 1x5eA16 ILE 12 HA 0.04 0.06 0.51 -0.75 4.18 4.03 1x5eA16 ILE 12 HB -0.02 -0.03 -0.04 -0.04 1.89 1.76 1x5eA16 ILE 12 HG12 0.17 -0.01 -0.18 -0.04 1.49 1.42 1x5eA16 ILE 12 HG13 0.10 0.05 -0.18 -0.04 1.21 1.15 1x5eA16 ILE 12 HG23 0.09 -0.05 -0.15 -0.04 0.93 0.79 1x5eA16 ILE 12 HD13 -0.06 0.01 -0.21 -0.04 0.88 0.58 1x5eA16 THR 13 H 0.03 0.05 0.22 -0.55 8.28 8.04 1x5eA16 THR 13 HA 0.05 0.29 0.91 -0.75 4.39 4.88 1x5eA16 THR 13 HB 0.05 -0.07 0.24 -0.04 4.32 4.49 1x5eA16 THR 13 HG23 0.02 0.09 -0.07 -0.04 1.22 1.22 1x5eA16 ASP 14 H 0.09 0.26 0.19 -0.55 8.40 8.39 1x5eA16 ASP 14 HA 0.23 0.13 0.48 -0.75 4.63 4.71 1x5eA16 ASP 14 HB2 0.11 0.07 0.16 -0.04 2.71 3.02 1x5eA16 ASP 14 HB3 0.09 -0.09 0.16 -0.04 2.70 2.82 1x5eA16 GLU 15 H 0.11 -0.17 -0.50 -0.55 8.60 7.49 1x5eA16 GLU 15 HA 0.10 0.27 0.91 -0.75 4.29 4.82 1x5eA16 GLU 15 HB2 0.05 0.00 -0.08 -0.04 2.09 2.02 1x5eA16 GLU 15 HB3 -0.01 0.01 -0.01 -0.04 1.99 1.94 1x5eA16 GLU 15 HG2 -0.10 0.03 -0.03 -0.04 2.34 2.20 1x5eA16 GLU 15 HG3 -0.01 0.02 0.08 -0.04 2.34 2.39 1x5eA16 ASN 16 H 0.02 -0.16 -0.03 -0.55 8.53 7.81 1x5eA16 ASN 16 HA -0.19 0.20 0.46 -0.75 4.76 4.47 1x5eA16 ASN 16 HB2 -0.03 -0.04 0.21 -0.04 2.88 2.99 1x5eA16 ASN 16 HB3 -0.04 -0.06 0.09 -0.04 2.79 2.74 1x5eA16 ASN 16 HD21 -0.00 -0.02 0.08 -0.04 7.03 7.05 1x5eA16 ASN 16 HD22 0.02 0.11 0.02 -0.04 7.74 7.84 1x5eA16 TRP 17 H 0.20 0.19 -0.30 -0.55 7.97 7.52 1x5eA16 TRP 17 HA 0.05 0.05 0.22 -0.75 4.62 4.19 1x5eA16 TRP 17 HB2 0.44 0.06 -0.08 -0.04 3.23 3.61 1x5eA16 TRP 17 HB3 0.21 0.04 -0.02 -0.04 3.23 3.42 1x5eA16 TRP 17 HD1 0.07 0.10 -0.38 -0.04 7.22 6.96 1x5eA16 TRP 17 HE1 0.04 -0.01 0.02 -0.04 10.20 10.21 1x5eA16 TRP 17 HE3 0.36 -0.02 -0.60 -0.04 7.59 7.29 1x5eA16 TRP 17 HZ2 0.12 -0.05 -0.09 -0.04 7.44 7.38 1x5eA16 TRP 17 HZ3 0.19 0.07 -0.12 -0.04 7.13 7.24 1x5eA16 TRP 17 HH2 0.31 0.07 -0.09 -0.04 7.19 7.44 1x5eA16 ARG 18 H -1.72 0.16 -0.57 -0.55 8.46 5.77 1x5eA16 ARG 18 HA -1.84 0.05 0.27 -0.75 4.34 2.06 1x5eA16 ARG 18 HB2 -0.76 0.07 0.05 -0.04 1.90 1.22 1x5eA16 ARG 18 HB3 -0.69 0.02 -0.04 -0.04 1.80 1.06 1x5eA16 ARG 18 HG2 -1.75 0.01 0.00 -0.04 1.67 -0.11 1x5eA16 ARG 18 HG3 -2.09 -0.04 0.01 -0.04 1.67 -0.48 1x5eA16 ARG 18 HD2 -0.40 0.04 0.02 -0.04 3.22 2.85 1x5eA16 ARG 18 HD3 -0.30 0.01 0.00 -0.04 3.22 2.89 1x5eA16 GLU 19 H -0.49 0.39 -0.20 -0.55 8.60 7.76 1x5eA16 GLU 19 HA -0.30 -0.01 0.33 -0.75 4.29 3.56 1x5eA16 GLU 19 HB2 -0.63 0.15 0.09 -0.04 2.09 1.66 1x5eA16 GLU 19 HB3 -0.64 0.04 -0.05 -0.04 1.99 1.30 1x5eA16 GLU 19 HG2 -0.24 -0.07 0.07 -0.04 2.34 2.06 1x5eA16 GLU 19 HG3 -0.18 -0.06 0.04 -0.04 2.34 2.10 1x5eA16 LEU 20 H -0.48 0.44 -0.43 -0.55 8.37 7.35 1x5eA16 LEU 20 HA -1.10 0.07 0.25 -0.75 4.35 2.82 1x5eA16 LEU 20 HB2 0.19 0.05 -0.01 -0.04 1.64 1.83 1x5eA16 LEU 20 HB3 0.06 -0.05 -0.03 -0.04 1.64 1.57 1x5eA16 LEU 20 HG -0.23 0.01 0.04 -0.04 1.64 1.41 1x5eA16 LEU 20 HD13 0.61 -0.05 -0.06 -0.04 0.93 1.39 1x5eA16 LEU 20 HD23 -0.14 -0.02 -0.14 -0.04 0.89 0.55 1x5eA16 LEU 21 H -0.17 0.53 -0.27 -0.55 8.37 7.91 1x5eA16 LEU 21 HA -0.24 -0.10 0.31 -0.75 4.35 3.56 1x5eA16 LEU 21 HB2 -0.14 0.07 0.02 -0.04 1.64 1.55 1x5eA16 LEU 21 HB3 -0.10 -0.07 0.01 -0.04 1.64 1.43 1x5eA16 LEU 21 HG 0.12 0.03 0.09 -0.04 1.64 1.84 1x5eA16 LEU 21 HD13 -0.04 -0.05 0.01 -0.04 0.93 0.81 1x5eA16 LEU 21 HD23 -0.09 -0.02 -0.01 -0.04 0.89 0.73 1x5eA16 GLU 22 H -0.15 0.48 -0.48 -0.55 8.60 7.91 1x5eA16 GLU 22 HA -0.03 0.02 0.90 -0.75 4.29 4.43 1x5eA16 GLU 22 HB2 0.03 -0.07 0.00 -0.04 2.09 2.02 1x5eA16 GLU 22 HB3 -0.04 -0.07 -0.01 -0.04 1.99 1.83 1x5eA16 GLU 22 HG2 -0.11 -0.05 0.15 -0.04 2.34 2.29 1x5eA16 GLU 22 HG3 0.10 0.14 0.15 -0.04 2.34 2.69 1x5eA16 GLY 23 H 0.01 0.03 0.16 -0.55 8.43 8.09 1x5eA16 GLY 23 HA2 0.02 -0.03 0.40 -0.51 4.01 3.88 1x5eA16 GLY 23 HA3 0.11 0.08 0.40 -0.51 4.01 4.09 1x5eA16 ASP 24 H -0.04 0.06 0.22 -0.55 8.40 8.10 1x5eA16 ASP 24 HA -0.06 0.35 0.84 -0.75 4.63 5.01 1x5eA16 ASP 24 HB2 -0.06 0.01 0.25 -0.04 2.71 2.87 1x5eA16 ASP 24 HB3 -0.01 -0.03 0.05 -0.04 2.70 2.66 1x5eA16 TRP 25 H 0.07 0.54 0.35 -0.55 7.97 8.38 1x5eA16 TRP 25 HA 0.03 0.19 0.79 -0.75 4.62 4.88 1x5eA16 TRP 25 HB2 0.00 0.07 0.08 -0.04 3.23 3.34 1x5eA16 TRP 25 HB3 0.07 -0.14 -0.10 -0.04 3.23 3.01 1x5eA16 TRP 25 HD1 -0.06 0.26 -0.68 -0.04 7.22 6.69 1x5eA16 TRP 25 HE1 -0.04 0.10 -0.07 -0.04 10.20 10.14 1x5eA16 TRP 25 HE3 0.04 -0.06 -0.24 -0.04 7.59 7.29 1x5eA16 TRP 25 HZ2 -0.03 0.01 -0.09 -0.04 7.44 7.29 1x5eA16 TRP 25 HZ3 0.01 -0.09 -0.20 -0.04 7.13 6.81 1x5eA16 TRP 25 HH2 -0.01 -0.03 -0.09 -0.04 7.19 7.02 1x5eA16 MET 26 H 0.14 0.78 0.31 -0.55 8.47 9.15 1x5eA16 MET 26 HA 0.39 0.21 1.03 -0.75 4.52 5.39 1x5eA16 MET 26 HB2 0.19 0.03 0.17 -0.04 2.15 2.51 1x5eA16 MET 26 HB3 0.51 -0.04 0.01 -0.04 2.03 2.46 1x5eA16 MET 26 HG2 0.38 0.02 -0.18 -0.04 2.63 2.80 1x5eA16 MET 26 HG3 0.47 -0.04 -0.12 -0.04 2.56 2.83 1x5eA16 MET 26 HE3 0.21 -0.03 -0.12 -0.04 2.10 2.12 1x5eA16 ILE 27 H 0.35 0.67 0.38 -0.55 8.25 9.10 1x5eA16 ILE 27 HA 0.20 0.30 0.90 -0.75 4.18 4.83 1x5eA16 ILE 27 HB 0.17 -0.00 0.09 -0.04 1.89 2.11 1x5eA16 ILE 27 HG12 0.15 -0.05 -0.21 -0.04 1.49 1.33 1x5eA16 ILE 27 HG13 0.29 0.06 -0.29 -0.04 1.21 1.23 1x5eA16 ILE 27 HG23 -0.34 -0.03 -0.12 -0.04 0.93 0.40 1x5eA16 ILE 27 HD13 0.02 0.01 -0.11 -0.04 0.88 0.76 1x5eA16 GLU 28 H -0.16 0.14 0.18 -0.55 8.60 8.22 1x5eA16 GLU 28 HA -0.14 0.18 0.83 -0.75 4.29 4.41 1x5eA16 GLU 28 HB2 -0.81 -0.04 -0.07 -0.04 2.09 1.13 1x5eA16 GLU 28 HB3 -1.41 0.08 -0.12 -0.04 1.99 0.49 1x5eA16 GLU 28 HG2 -0.85 0.23 0.03 -0.04 2.34 1.72 1x5eA16 GLU 28 HG3 -0.47 -0.18 0.37 -0.04 2.34 2.01 1x5eA16 PHE 29 H 0.29 0.85 0.28 -0.55 8.34 9.21 1x5eA16 PHE 29 HA -0.14 0.06 0.68 -0.75 4.62 4.47 1x5eA16 PHE 29 HB2 0.01 0.10 0.27 -0.04 3.15 3.49 1x5eA16 PHE 29 HB3 -0.04 0.03 0.01 -0.04 3.06 3.02 1x5eA16 PHE 29 HD2 0.01 0.09 -0.05 -0.04 7.28 7.28 1x5eA16 PHE 29 HE2 -0.24 -0.02 -0.19 -0.04 7.38 6.89 1x5eA16 PHE 29 HZ -0.57 -0.02 -0.08 -0.04 7.32 6.61 1x5eA16 TYR 30 H -0.31 0.45 0.39 -0.55 8.29 8.27 1x5eA16 TYR 30 HA -0.12 0.14 0.93 -0.75 4.56 4.75 1x5eA16 TYR 30 HB2 -0.18 -0.09 0.11 -0.04 3.06 2.86 1x5eA16 TYR 30 HB3 -0.24 0.05 -0.10 -0.04 2.98 2.65 1x5eA16 TYR 30 HD2 -0.26 0.03 -0.14 -0.04 7.15 6.74 1x5eA16 TYR 30 HE2 -0.16 -0.02 -0.18 -0.04 6.85 6.45 1x5eA16 ALA 31 H 0.00 0.20 0.15 -0.55 8.40 8.21 1x5eA16 ALA 31 HA -0.78 0.14 0.79 -0.75 4.34 3.73 1x5eA16 ALA 31 HB3 -1.81 0.03 -0.11 -0.04 1.41 -0.52 1x5eA16 PRO 32 HA -0.09 0.12 0.45 -0.51 4.44 4.42 1x5eA16 PRO 32 HB2 -0.07 0.09 0.00 -0.04 2.28 2.26 1x5eA16 PRO 32 HB3 -0.06 0.03 0.09 -0.04 2.02 2.05 1x5eA16 PRO 32 HG2 -0.44 0.09 0.02 -0.04 2.03 1.65 1x5eA16 PRO 32 HG3 -0.18 0.04 0.03 -0.04 2.03 1.88 1x5eA16 PRO 32 HD2 -1.25 0.14 0.18 -0.04 3.68 2.71 1x5eA16 PRO 32 HD3 -0.44 0.10 0.12 -0.04 3.65 3.39 1x5eA16 TRP 33 H -1.22 0.07 -0.33 -0.55 7.97 5.94 1x5eA16 TRP 33 HA 0.03 0.24 0.77 -0.75 4.62 4.90 1x5eA16 TRP 33 HB2 0.02 0.04 0.18 -0.04 3.23 3.42 1x5eA16 TRP 33 HB3 0.02 0.03 0.03 -0.04 3.23 3.27 1x5eA16 TRP 33 HD1 0.01 0.02 -0.03 -0.04 7.22 7.18 1x5eA16 TRP 33 HE1 -0.00 0.06 -0.03 -0.04 10.20 10.19 1x5eA16 TRP 33 HE3 0.02 0.05 -0.63 -0.04 7.59 6.99 1x5eA16 TRP 33 HZ2 -0.01 0.15 -0.03 -0.04 7.44 7.51 1x5eA16 TRP 33 HZ3 0.02 0.01 -0.12 -0.04 7.13 7.00 1x5eA16 TRP 33 HH2 0.01 0.06 -0.09 -0.04 7.19 7.13 1x5eA16 CYS 34 H -0.02 0.31 -0.51 -0.55 8.50 7.73 1x5eA16 CYS 34 HA 0.26 0.28 0.93 -0.75 4.58 5.30 1x5eA16 CYS 34 HB2 0.30 0.05 -0.13 -0.04 2.97 3.15 1x5eA16 CYS 34 HB3 -0.02 -0.02 0.09 -0.04 2.97 2.98 1x5eA16 PRO 35 HA 0.04 0.13 0.46 -0.51 4.44 4.56 1x5eA16 PRO 35 HB2 0.04 0.07 0.00 -0.04 2.28 2.35 1x5eA16 PRO 35 HB3 0.05 0.08 0.10 -0.04 2.02 2.21 1x5eA16 PRO 35 HG2 0.06 -0.06 0.18 -0.04 2.03 2.18 1x5eA16 PRO 35 HG3 0.06 0.12 0.11 -0.04 2.03 2.28 1x5eA16 PRO 35 HD2 0.13 0.13 0.27 -0.04 3.68 4.17 1x5eA16 PRO 35 HD3 0.12 0.25 0.17 -0.04 3.65 4.14 1x5eA16 ALA 36 H 0.06 0.21 0.05 -0.55 8.40 8.18 1x5eA16 ALA 36 HA 0.03 0.09 0.36 -0.75 4.34 4.06 1x5eA16 ALA 36 HB3 0.04 0.04 0.13 -0.04 1.41 1.58 1x5eA16 CYS 37 H 0.02 0.08 -0.60 -0.55 8.50 7.45 1x5eA16 CYS 37 HA -0.04 0.05 0.47 -0.75 4.58 4.31 1x5eA16 CYS 37 HB2 0.00 -0.14 0.14 -0.04 2.97 2.93 1x5eA16 CYS 37 HB3 -0.03 0.24 0.16 -0.04 2.97 3.31 1x5eA16 GLN 38 H -0.02 0.37 0.05 -0.55 8.47 8.32 1x5eA16 GLN 38 HA -0.06 -0.02 0.37 -0.75 4.36 3.90 1x5eA16 GLN 38 HB2 0.00 0.15 0.16 -0.04 2.15 2.42 1x5eA16 GLN 38 HB3 -0.01 -0.03 0.09 -0.04 2.02 2.04 1x5eA16 GLN 38 HG2 -0.01 -0.03 0.09 -0.04 2.40 2.41 1x5eA16 GLN 38 HG3 -0.02 0.07 0.20 -0.04 2.39 2.60 1x5eA16 GLN 38 HE21 0.03 0.09 -0.14 -0.04 6.97 6.92 1x5eA16 GLN 38 HE22 0.05 -0.05 -0.19 -0.04 7.69 7.46 1x5eA16 ASN 39 H 0.00 0.26 -0.88 -0.55 8.53 7.36 1x5eA16 ASN 39 HA 0.02 0.07 0.62 -0.75 4.76 4.71 1x5eA16 ASN 39 HB2 0.02 0.20 0.14 -0.04 2.88 3.20 1x5eA16 ASN 39 HB3 0.03 -0.03 0.02 -0.04 2.79 2.76 1x5eA16 ASN 39 HD21 0.02 0.01 -0.03 -0.04 7.03 6.99 1x5eA16 ASN 39 HD22 0.02 -0.03 -0.04 -0.04 7.74 7.65 1x5eA16 LEU 40 H -0.00 0.41 0.18 -0.55 8.37 8.41 1x5eA16 LEU 40 HA 0.10 0.04 0.60 -0.75 4.35 4.33 1x5eA16 LEU 40 HB2 0.02 0.08 0.15 -0.04 1.64 1.85 1x5eA16 LEU 40 HB3 -0.06 0.00 0.17 -0.04 1.64 1.71 1x5eA16 LEU 40 HG 0.02 -0.10 -0.13 -0.04 1.64 1.39 1x5eA16 LEU 40 HD13 0.28 0.00 0.00 -0.04 0.93 1.17 1x5eA16 LEU 40 HD23 -0.21 -0.01 -0.09 -0.04 0.89 0.54 1x5eA16 GLN 41 H -0.05 0.69 -0.10 -0.55 8.47 8.46 1x5eA16 GLN 41 HA -0.11 -0.05 0.28 -0.75 4.36 3.73 1x5eA16 GLN 41 HB2 -0.05 0.28 0.05 -0.04 2.15 2.39 1x5eA16 GLN 41 HB3 -0.06 -0.04 -0.06 -0.04 2.02 1.82 1x5eA16 GLN 41 HG2 -0.18 -0.01 -0.17 -0.04 2.40 2.00 1x5eA16 GLN 41 HG3 -0.13 0.01 -0.01 -0.04 2.39 2.21 1x5eA16 GLN 41 HE21 -0.32 -0.02 -0.04 -0.04 6.97 6.55 1x5eA16 GLN 41 HE22 -0.17 0.03 -0.03 -0.04 7.69 7.48 1x5eA16 PRO 42 HA 0.04 0.03 0.45 -0.51 4.44 4.44 1x5eA16 PRO 42 HB2 0.05 -0.00 -0.02 -0.04 2.28 2.27 1x5eA16 PRO 42 HB3 0.03 0.01 0.08 -0.04 2.02 2.10 1x5eA16 PRO 42 HG2 0.06 0.12 0.13 -0.04 2.03 2.30 1x5eA16 PRO 42 HG3 0.03 0.04 0.10 -0.04 2.03 2.15 1x5eA16 PRO 42 HD2 0.02 0.02 -0.97 -0.04 3.68 2.72 1x5eA16 PRO 42 HD3 0.00 0.18 0.02 -0.04 3.65 3.82 1x5eA16 GLU 43 H 0.12 0.34 -0.07 -0.55 8.60 8.44 1x5eA16 GLU 43 HA 0.19 -0.06 0.38 -0.75 4.29 4.05 1x5eA16 GLU 43 HB2 0.21 0.10 0.27 -0.04 2.09 2.63 1x5eA16 GLU 43 HB3 0.40 -0.04 -0.03 -0.04 1.99 2.28 1x5eA16 GLU 43 HG2 0.12 0.14 0.14 -0.04 2.34 2.70 1x5eA16 GLU 43 HG3 0.14 -0.20 0.14 -0.04 2.34 2.38 1x5eA16 TRP 44 H 0.33 0.81 -0.30 -0.55 7.97 8.27 1x5eA16 TRP 44 HA 0.06 0.01 0.38 -0.75 4.62 4.31 1x5eA16 TRP 44 HB2 -0.04 0.07 -0.02 -0.04 3.23 3.20 1x5eA16 TRP 44 HB3 -0.09 0.05 0.05 -0.04 3.23 3.20 1x5eA16 TRP 44 HD1 -0.13 -0.00 -0.14 -0.04 7.22 6.91 1x5eA16 TRP 44 HE1 -0.12 0.06 -0.23 -0.04 10.20 9.88 1x5eA16 TRP 44 HE3 -0.15 -0.01 -0.15 -0.04 7.59 7.24 1x5eA16 TRP 44 HZ2 -0.01 0.22 -0.18 -0.04 7.44 7.43 1x5eA16 TRP 44 HZ3 -1.12 -0.03 -0.13 -0.04 7.13 5.81 1x5eA16 TRP 44 HH2 -0.10 0.02 -0.18 -0.04 7.19 6.89 1x5eA16 GLU 45 H 0.14 0.49 0.01 -0.55 8.60 8.69 1x5eA16 GLU 45 HA -0.15 -0.03 0.34 -0.75 4.29 3.68 1x5eA16 GLU 45 HB2 0.01 0.12 0.22 -0.04 2.09 2.41 1x5eA16 GLU 45 HB3 -0.04 -0.02 -0.01 -0.04 1.99 1.87 1x5eA16 GLU 45 HG2 -0.04 -0.07 0.06 -0.04 2.34 2.25 1x5eA16 GLU 45 HG3 0.02 0.15 0.11 -0.04 2.34 2.57 1x5eA16 SER 46 H 0.02 0.60 -0.25 -0.55 8.46 8.29 1x5eA16 SER 46 HA -0.03 0.01 0.39 -0.75 4.49 4.11 1x5eA16 SER 46 HB2 0.13 0.12 0.09 -0.04 3.95 4.25 1x5eA16 SER 46 HB3 0.13 -0.08 0.04 -0.04 3.93 3.98 1x5eA16 PHE 47 H -0.04 0.42 -0.34 -0.55 8.34 7.83 1x5eA16 PHE 47 HA -0.64 -0.01 0.51 -0.75 4.62 3.72 1x5eA16 PHE 47 HB2 -0.04 -0.06 0.09 -0.04 3.15 3.09 1x5eA16 PHE 47 HB3 -0.68 0.19 0.30 -0.04 3.06 2.83 1x5eA16 PHE 47 HD2 -2.90 -0.05 -0.06 -0.04 7.28 4.23 1x5eA16 PHE 47 HE2 -1.07 0.02 -0.14 -0.04 7.38 6.15 1x5eA16 PHE 47 HZ -0.30 0.06 -0.17 -0.04 7.32 6.86 1x5eA16 ALA 48 H -1.07 0.66 0.06 -0.55 8.40 7.50 1x5eA16 ALA 48 HA -1.50 -0.02 0.29 -0.75 4.34 2.36 1x5eA16 ALA 48 HB3 -0.71 0.01 -0.03 -0.04 1.41 0.63 1x5eA16 GLU 49 H -0.56 0.19 -1.21 -0.55 8.60 6.48 1x5eA16 GLU 49 HA -0.22 -0.01 0.38 -0.75 4.29 3.69 1x5eA16 GLU 49 HB2 -0.13 0.19 0.21 -0.04 2.09 2.32 1x5eA16 GLU 49 HB3 -0.04 -0.07 0.04 -0.04 1.99 1.88 1x5eA16 GLU 49 HG2 -0.13 -0.08 0.03 -0.04 2.34 2.11 1x5eA16 GLU 49 HG3 -0.16 0.12 0.21 -0.04 2.34 2.47 1x5eA16 TRP 50 H -0.64 0.36 0.10 -0.55 7.97 7.23 1x5eA16 TRP 50 HA -0.02 0.11 0.65 -0.75 4.62 4.60 1x5eA16 TRP 50 HB2 0.04 -0.02 0.06 -0.04 3.23 3.27 1x5eA16 TRP 50 HB3 0.02 -0.01 0.08 -0.04 3.23 3.28 1x5eA16 TRP 50 HD1 0.06 -0.02 0.09 -0.04 7.22 7.31 1x5eA16 TRP 50 HE1 0.15 -0.10 -0.02 -0.04 10.20 10.19 1x5eA16 TRP 50 HE3 0.13 -0.00 -0.65 -0.04 7.59 7.03 1x5eA16 TRP 50 HZ2 0.07 0.03 0.04 -0.04 7.44 7.55 1x5eA16 TRP 50 HZ3 0.26 0.05 -0.13 -0.04 7.13 7.27 1x5eA16 TRP 50 HH2 -0.29 -0.05 -0.36 -0.04 7.19 6.45 1x5eA16 GLY 51 H -0.93 0.45 -0.25 -0.55 8.43 7.15 1x5eA16 GLY 51 HA2 0.08 -0.00 0.23 -0.51 4.01 3.80 1x5eA16 GLY 51 HA3 -0.67 0.04 0.22 -0.51 4.01 3.08 1x5eA16 GLU 52 H -0.28 0.27 -0.05 -0.55 8.60 7.99 1x5eA16 GLU 52 HA -0.12 0.05 0.35 -0.75 4.29 3.81 1x5eA16 GLU 52 HB2 -0.12 -0.03 0.06 -0.04 2.09 1.95 1x5eA16 GLU 52 HB3 -0.19 0.04 0.15 -0.04 1.99 1.95 1x5eA16 GLU 52 HG2 -0.12 0.00 0.02 -0.04 2.34 2.21 1x5eA16 GLU 52 HG3 -0.09 -0.04 -0.04 -0.04 2.34 2.13 1x5eA16 ASP 53 H 0.03 0.13 -0.71 -0.55 8.40 7.30 1x5eA16 ASP 53 HA 0.03 -0.02 0.41 -0.75 4.63 4.29 1x5eA16 ASP 53 HB2 0.12 -0.04 0.19 -0.04 2.71 2.93 1x5eA16 ASP 53 HB3 0.19 0.07 0.11 -0.04 2.70 3.03 1x5eA16 LEU 54 H 0.21 0.67 -0.10 -0.55 8.37 8.60 1x5eA16 LEU 54 HA 0.09 0.07 0.60 -0.75 4.35 4.36 1x5eA16 LEU 54 HB2 0.30 0.05 0.02 -0.04 1.64 1.97 1x5eA16 LEU 54 HB3 0.15 -0.03 0.09 -0.04 1.64 1.81 1x5eA16 LEU 54 HG 0.39 0.15 -0.03 -0.04 1.64 2.11 1x5eA16 LEU 54 HD13 0.10 -0.05 -0.03 -0.04 0.93 0.92 1x5eA16 LEU 54 HD23 0.03 -0.02 -0.06 -0.04 0.89 0.80 1x5eA16 GLU 55 H 0.04 0.41 -0.82 -0.55 8.60 7.67 1x5eA16 GLU 55 HA -0.02 0.03 0.31 -0.75 4.29 3.86 1x5eA16 GLU 55 HB2 0.02 -0.02 -0.11 -0.04 2.09 1.94 1x5eA16 GLU 55 HB3 0.03 0.17 0.16 -0.04 1.99 2.30 1x5eA16 GLU 55 HG2 0.00 -0.04 0.07 -0.04 2.34 2.33 1x5eA16 GLU 55 HG3 -0.02 -0.04 0.12 -0.04 2.34 2.36 1x5eA16 VAL 56 H -0.04 0.21 -0.16 -0.55 8.24 7.71 1x5eA16 VAL 56 HA -0.09 0.11 0.67 -0.75 4.13 4.06 1x5eA16 VAL 56 HB 0.13 0.15 -0.44 -0.04 2.12 1.92 1x5eA16 VAL 56 HG13 0.11 -0.01 -0.37 -0.04 0.97 0.66 1x5eA16 VAL 56 HG23 0.12 -0.01 -0.12 -0.04 0.95 0.90 1x5eA16 ASN 57 H -0.37 0.33 0.05 -0.55 8.53 8.00 1x5eA16 ASN 57 HA -0.41 0.09 0.70 -0.75 4.76 4.38 1x5eA16 ASN 57 HB2 -1.61 0.09 0.15 -0.04 2.88 1.47 1x5eA16 ASN 57 HB3 -1.02 0.01 0.05 -0.04 2.79 1.79 1x5eA16 ASN 57 HD21 -1.08 0.45 0.15 -0.04 7.03 6.51 1x5eA16 ASN 57 HD22 -0.38 -0.07 0.01 -0.04 7.74 7.25 1x5eA16 ILE 58 H -0.37 0.25 0.26 -0.55 8.25 7.85 1x5eA16 ILE 58 HA -0.08 0.19 1.08 -0.75 4.18 4.61 1x5eA16 ILE 58 HB -0.60 0.03 0.09 -0.04 1.89 1.36 1x5eA16 ILE 58 HG12 -2.19 -0.07 -0.12 -0.04 1.49 -0.93 1x5eA16 ILE 58 HG13 -0.46 0.07 -0.27 -0.04 1.21 0.51 1x5eA16 ILE 58 HG23 -0.64 -0.00 -0.07 -0.04 0.93 0.18 1x5eA16 ILE 58 HD13 -0.63 -0.00 -0.07 -0.04 0.88 0.14 1x5eA16 ALA 59 H 0.27 0.89 0.44 -0.55 8.40 9.45 1x5eA16 ALA 59 HA 0.15 0.05 0.93 -0.75 4.34 4.71 1x5eA16 ALA 59 HB3 0.29 -0.05 -0.19 -0.04 1.41 1.42 1x5eA16 LYS 60 H 0.11 0.79 0.41 -0.55 8.42 9.17 1x5eA16 LYS 60 HA -0.06 0.05 1.05 -0.75 4.32 4.61 1x5eA16 LYS 60 HB2 0.09 0.05 0.09 -0.04 1.87 2.06 1x5eA16 LYS 60 HB3 0.15 -0.01 -0.12 -0.04 1.79 1.77 1x5eA16 LYS 60 HG2 0.09 0.07 0.06 -0.04 1.46 1.65 1x5eA16 LYS 60 HG3 0.18 -0.05 -0.21 -0.04 1.46 1.34 1x5eA16 LYS 60 HD2 0.07 -0.02 -0.09 -0.04 1.69 1.61 1x5eA16 LYS 60 HD3 0.12 -0.01 -0.10 -0.04 1.68 1.65 1x5eA16 LYS 60 HE2 0.06 0.09 -0.15 -0.04 2.99 2.95 1x5eA16 LYS 60 HE3 0.08 -0.05 -0.09 -0.04 2.99 2.89 1x5eA16 VAL 61 H -0.31 0.38 0.19 -0.55 8.24 7.96 1x5eA16 VAL 61 HA -0.23 0.21 0.98 -0.75 4.13 4.34 1x5eA16 VAL 61 HB -1.25 -0.01 -0.03 -0.04 2.12 0.79 1x5eA16 VAL 61 HG13 -0.32 -0.03 -0.19 -0.04 0.97 0.39 1x5eA16 VAL 61 HG23 -0.51 0.02 -0.15 -0.04 0.95 0.27 1x5eA16 ASP 62 H -0.21 0.20 0.20 -0.55 8.40 8.04 1x5eA16 ASP 62 HA -0.70 0.29 1.01 -0.75 4.63 4.47 1x5eA16 ASP 62 HB2 -0.19 0.13 0.06 -0.04 2.71 2.66 1x5eA16 ASP 62 HB3 -0.14 -0.22 0.22 -0.04 2.70 2.51 1x5eA16 VAL 63 H -0.36 0.48 0.22 -0.55 8.24 8.03 1x5eA16 VAL 63 HA 0.04 0.15 0.54 -0.75 4.13 4.11 1x5eA16 VAL 63 HB 0.19 0.06 0.16 -0.04 2.12 2.49 1x5eA16 VAL 63 HG13 0.12 0.05 -0.08 -0.04 0.97 1.01 1x5eA16 VAL 63 HG23 -0.07 0.04 -0.01 -0.04 0.95 0.87 1x5eA16 THR 64 H -0.08 -0.16 -0.84 -0.55 8.28 6.66 1x5eA16 THR 64 HA 0.13 0.29 0.83 -0.75 4.39 4.89 1x5eA16 THR 64 HB 0.10 0.07 0.01 -0.04 4.32 4.45 1x5eA16 THR 64 HG23 0.08 -0.01 -0.23 -0.04 1.22 1.02 1x5eA16 GLU 65 H -0.04 -0.11 0.03 -0.55 8.60 7.94 1x5eA16 GLU 65 HA 0.01 0.25 0.80 -0.75 4.29 4.59 1x5eA16 GLU 65 HB2 -0.03 -0.06 0.14 -0.04 2.09 2.10 1x5eA16 GLU 65 HB3 -0.00 0.03 0.06 -0.04 1.99 2.03 1x5eA16 GLU 65 HG2 0.01 0.08 0.00 -0.04 2.34 2.39 1x5eA16 GLU 65 HG3 -0.01 -0.07 -0.07 -0.04 2.34 2.14 1x5eA16 GLN 66 H -0.01 0.21 0.09 -0.55 8.47 8.21 1x5eA16 GLN 66 HA 0.02 0.22 0.94 -0.75 4.36 4.79 1x5eA16 GLN 66 HB2 0.01 0.18 0.27 -0.04 2.15 2.57 1x5eA16 GLN 66 HB3 0.05 -0.23 0.12 -0.04 2.02 1.92 1x5eA16 GLN 66 HG2 -0.02 -0.02 0.04 -0.04 2.40 2.37 1x5eA16 GLN 66 HG3 0.00 0.09 0.10 -0.04 2.39 2.55 1x5eA16 GLN 66 HE21 0.01 0.06 -0.01 -0.04 6.97 6.98 1x5eA16 GLN 66 HE22 0.02 0.02 0.04 -0.04 7.69 7.73 1x5eA16 PRO 67 HA 0.04 0.16 0.30 -0.51 4.44 4.42 1x5eA16 PRO 67 HB2 0.01 0.06 -0.05 -0.04 2.28 2.26 1x5eA16 PRO 67 HB3 0.02 0.09 0.01 -0.04 2.02 2.10 1x5eA16 PRO 67 HG2 0.02 -0.03 0.04 -0.04 2.03 2.02 1x5eA16 PRO 67 HG3 0.02 0.11 0.04 -0.04 2.03 2.15 1x5eA16 PRO 67 HD2 0.03 0.01 0.32 -0.04 3.68 3.99 1x5eA16 PRO 67 HD3 0.02 0.40 -0.12 -0.04 3.65 3.92 1x5eA16 GLY 68 H 0.03 0.05 -0.25 -0.55 8.43 7.71 1x5eA16 GLY 68 HA2 -0.01 0.23 0.53 -0.51 4.01 4.25 1x5eA16 GLY 68 HA3 0.01 0.03 0.27 -0.51 4.01 3.81 1x5eA16 LEU 69 H 0.08 0.04 -0.07 -0.55 8.37 7.86 1x5eA16 LEU 69 HA 0.16 0.07 0.33 -0.75 4.35 4.16 1x5eA16 LEU 69 HB2 0.14 0.01 0.03 -0.04 1.64 1.78 1x5eA16 LEU 69 HB3 0.37 0.05 -0.10 -0.04 1.64 1.93 1x5eA16 LEU 69 HG 0.17 -0.11 -0.10 -0.04 1.64 1.56 1x5eA16 LEU 69 HD13 0.07 -0.01 -0.24 -0.04 0.93 0.71 1x5eA16 LEU 69 HD23 0.45 0.01 -0.07 -0.04 0.89 1.25 1x5eA16 SER 70 H 0.10 0.26 -0.51 -0.55 8.46 7.77 1x5eA16 SER 70 HA 0.17 -0.00 0.25 -0.75 4.49 4.15 1x5eA16 SER 70 HB2 0.08 0.04 -0.04 -0.04 3.95 3.99 1x5eA16 SER 70 HB3 0.09 0.01 0.05 -0.04 3.93 4.04 1x5eA16 GLY 71 H 0.00 0.34 -0.53 -0.55 8.43 7.70 1x5eA16 GLY 71 HA2 -0.06 0.18 0.82 -0.51 4.01 4.44 1x5eA16 GLY 71 HA3 -0.06 0.02 0.28 -0.51 4.01 3.74 1x5eA16 ARG 72 H -0.04 0.37 -0.26 -0.55 8.46 7.99 1x5eA16 ARG 72 HA -0.31 0.21 0.82 -0.75 4.34 4.31 1x5eA16 ARG 72 HB2 -0.12 0.10 -0.17 -0.04 1.90 1.67 1x5eA16 ARG 72 HB3 -0.16 -0.05 0.02 -0.04 1.80 1.57 1x5eA16 ARG 72 HG2 -0.79 0.11 0.00 -0.04 1.67 0.95 1x5eA16 ARG 72 HG3 -0.38 0.02 0.02 -0.04 1.67 1.28 1x5eA16 ARG 72 HD2 -0.28 -0.05 -0.09 -0.04 3.22 2.76 1x5eA16 ARG 72 HD3 -0.72 -0.02 -0.02 -0.04 3.22 2.41 1x5eA16 PHE 73 H -0.00 0.32 0.03 -0.55 8.34 8.14 1x5eA16 PHE 73 HA -0.49 0.21 0.55 -0.75 4.62 4.14 1x5eA16 PHE 73 HB2 -0.55 0.02 0.06 -0.04 3.15 2.63 1x5eA16 PHE 73 HB3 -0.82 0.02 0.10 -0.04 3.06 2.31 1x5eA16 PHE 73 HD2 -0.29 -0.01 -0.06 -0.04 7.28 6.88 1x5eA16 PHE 73 HE2 0.11 -0.01 -0.12 -0.04 7.38 7.32 1x5eA16 PHE 73 HZ 0.52 0.03 -0.12 -0.04 7.32 7.71 1x5eA16 ILE 74 H -0.24 0.29 -1.05 -0.55 8.25 6.69 1x5eA16 ILE 74 HA -0.11 0.06 0.09 -0.75 4.18 3.48 1x5eA16 ILE 74 HB -0.02 -0.04 0.13 -0.04 1.89 1.92 1x5eA16 ILE 74 HG12 -0.17 -0.10 -0.76 -0.04 1.49 0.42 1x5eA16 ILE 74 HG13 0.06 0.13 -0.18 -0.04 1.21 1.18 1x5eA16 ILE 74 HG23 -0.10 0.02 -0.03 -0.04 0.93 0.77 1x5eA16 ILE 74 HD13 0.06 -0.01 -0.06 -0.04 0.88 0.82 1x5eA16 ILE 75 H -0.14 0.02 -0.56 -0.55 8.25 7.01 1x5eA16 ILE 75 HA -0.04 0.04 0.43 -0.75 4.18 3.85 1x5eA16 ILE 75 HB -0.11 0.23 0.15 -0.04 1.89 2.13 1x5eA16 ILE 75 HG12 -0.48 -0.12 -0.15 -0.04 1.49 0.70 1x5eA16 ILE 75 HG13 -0.86 -0.10 -0.05 -0.04 1.21 0.15 1x5eA16 ILE 75 HG23 -0.05 -0.03 -0.21 -0.04 0.93 0.60 1x5eA16 ILE 75 HD13 -1.10 0.05 -0.06 -0.04 0.88 -0.27 1x5eA16 ASN 76 H 0.03 0.21 0.31 -0.55 8.53 8.53 1x5eA16 ASN 76 HA 0.00 0.08 0.48 -0.75 4.76 4.57 1x5eA16 ASN 76 HB2 0.03 -0.05 0.15 -0.04 2.88 2.97 1x5eA16 ASN 76 HB3 0.02 -0.04 0.03 -0.04 2.79 2.76 1x5eA16 ASN 76 HD21 0.00 -0.02 -0.01 -0.04 7.03 6.96 1x5eA16 ASN 76 HD22 0.01 -0.02 -0.03 -0.04 7.74 7.66 1x5eA16 ALA 77 H 0.03 0.12 0.06 -0.55 8.40 8.06 1x5eA16 ALA 77 HA 0.06 0.18 0.63 -0.75 4.34 4.45 1x5eA16 ALA 77 HB3 0.04 0.01 -0.04 -0.04 1.41 1.38 1x5eA16 LEU 78 H 0.09 0.21 0.14 -0.55 8.37 8.26 1x5eA16 LEU 78 HA 0.07 0.12 0.47 -0.75 4.35 4.25 1x5eA16 LEU 78 HB2 0.15 -0.06 -0.08 -0.04 1.64 1.61 1x5eA16 LEU 78 HB3 0.07 -0.00 0.00 -0.04 1.64 1.67 1x5eA16 LEU 78 HG 0.11 -0.03 -0.92 -0.04 1.64 0.76 1x5eA16 LEU 78 HD13 0.24 -0.00 -0.21 -0.04 0.93 0.91 1x5eA16 LEU 78 HD23 0.13 0.04 -0.21 -0.04 0.89 0.81 1x5eA16 PRO 79 HA 0.05 0.33 0.48 -0.51 4.44 4.79 1x5eA16 PRO 79 HB2 -0.03 0.02 -0.06 -0.04 2.28 2.17 1x5eA16 PRO 79 HB3 -0.00 -0.07 0.07 -0.04 2.02 1.97 1x5eA16 PRO 79 HG2 0.02 0.08 -0.03 -0.04 2.03 2.07 1x5eA16 PRO 79 HG3 0.01 0.02 -0.07 -0.04 2.03 1.95 1x5eA16 PRO 79 HD2 0.04 0.15 0.29 -0.04 3.68 4.13 1x5eA16 PRO 79 HD3 0.04 -0.10 0.14 -0.04 3.65 3.69 1x5eA16 THR 80 H 0.05 0.32 0.15 -0.55 8.28 8.25 1x5eA16 THR 80 HA 0.01 0.10 0.63 -0.75 4.39 4.38 1x5eA16 THR 80 HB 0.07 -0.05 0.13 -0.04 4.32 4.42 1x5eA16 THR 80 HG23 -0.09 0.01 -0.11 -0.04 1.22 0.99 1x5eA16 ILE 81 H -0.00 0.21 0.18 -0.55 8.25 8.09 1x5eA16 ILE 81 HA 0.05 0.20 1.07 -0.75 4.18 4.74 1x5eA16 ILE 81 HB -0.03 -0.07 0.15 -0.04 1.89 1.89 1x5eA16 ILE 81 HG12 -0.55 0.05 -0.01 -0.04 1.49 0.93 1x5eA16 ILE 81 HG13 -0.19 -0.15 -0.11 -0.04 1.21 0.72 1x5eA16 ILE 81 HG23 0.11 0.01 -0.04 -0.04 0.93 0.96 1x5eA16 ILE 81 HD13 -0.23 -0.00 -0.07 -0.04 0.88 0.54 1x5eA16 TYR 82 H 0.31 0.50 0.28 -0.55 8.29 8.83 1x5eA16 TYR 82 HA 0.31 0.24 1.05 -0.75 4.56 5.41 1x5eA16 TYR 82 HB2 0.23 -0.09 0.03 -0.04 3.06 3.20 1x5eA16 TYR 82 HB3 0.41 0.05 -0.11 -0.04 2.98 3.29 1x5eA16 TYR 82 HD2 0.24 -0.07 -0.20 -0.04 7.15 7.08 1x5eA16 TYR 82 HE2 0.02 -0.01 -0.11 -0.04 6.85 6.70 1x5eA16 HIS 83 H 0.56 0.73 0.32 -0.55 8.41 9.47 1x5eA16 HIS 83 HA 0.39 0.17 0.98 -0.75 4.63 5.40 1x5eA16 HIS 83 HB2 0.71 -0.07 -0.02 -0.04 3.26 3.84 1x5eA16 HIS 83 HB3 0.52 0.03 0.14 -0.04 3.20 3.85 1x5eA16 HIS 83 HD2 0.08 0.01 -0.23 -0.04 6.97 6.79 1x5eA16 HIS 83 HE1 -0.32 0.03 -0.10 -0.04 7.75 7.32 1x5eA16 CYS 84 H 0.03 0.60 0.32 -0.55 8.50 8.90 1x5eA16 CYS 84 HA -0.34 0.45 1.00 -0.75 4.58 4.93 1x5eA16 CYS 84 HB2 0.22 -0.12 -0.05 -0.04 2.97 2.98 1x5eA16 CYS 84 HB3 0.07 0.01 0.17 -0.04 2.97 3.18 1x5eA16 LYS 85 H -0.41 0.77 0.03 -0.55 8.42 8.25 1x5eA16 LYS 85 HA -0.27 0.16 0.81 -0.75 4.32 4.26 1x5eA16 LYS 85 HB2 -0.62 -0.03 -0.17 -0.04 1.87 1.00 1x5eA16 LYS 85 HB3 -0.43 0.03 0.05 -0.04 1.79 1.40 1x5eA16 LYS 85 HG2 -0.32 -0.00 -0.14 -0.04 1.46 0.96 1x5eA16 LYS 85 HG3 -0.29 -0.02 -0.08 -0.04 1.46 1.02 1x5eA16 LYS 85 HD2 -1.00 -0.01 -0.05 -0.04 1.69 0.60 1x5eA16 LYS 85 HD3 -1.25 -0.00 -0.05 -0.04 1.68 0.34 1x5eA16 LYS 85 HE2 -0.25 0.01 -0.01 -0.04 2.99 2.69 1x5eA16 LYS 85 HE3 -0.20 -0.02 -0.04 -0.04 2.99 2.69 1x5eA16 ASP 86 H -0.14 0.49 -0.16 -0.55 8.40 8.04 1x5eA16 ASP 86 HA -0.11 0.20 0.40 -0.75 4.63 4.35 1x5eA16 ASP 86 HB2 -0.11 -0.09 -0.23 -0.04 2.71 2.24 1x5eA16 ASP 86 HB3 -0.12 0.09 0.33 -0.04 2.70 2.95 1x5eA16 GLY 87 H -0.32 0.22 -0.22 -0.55 8.43 7.56 1x5eA16 GLY 87 HA2 -0.51 -0.07 0.28 -0.51 4.01 3.21 1x5eA16 GLY 87 HA3 -0.30 0.15 0.72 -0.51 4.01 4.07 1x5eA16 GLU 88 H -0.28 0.35 -0.66 -0.55 8.60 7.46 1x5eA16 GLU 88 HA -0.14 0.07 0.40 -0.75 4.29 3.85 1x5eA16 GLU 88 HB2 -0.01 -0.00 0.06 -0.04 2.09 2.10 1x5eA16 GLU 88 HB3 -0.10 0.03 0.09 -0.04 1.99 1.97 1x5eA16 GLU 88 HG2 -0.25 -0.18 0.07 -0.04 2.34 1.95 1x5eA16 GLU 88 HG3 -0.05 -0.00 -0.23 -0.04 2.34 2.02 1x5eA16 PHE 89 H 0.18 0.21 0.26 -0.55 8.34 8.43 1x5eA16 PHE 89 HA 0.16 0.43 1.02 -0.75 4.62 5.48 1x5eA16 PHE 89 HB2 0.22 -0.01 0.03 -0.04 3.15 3.35 1x5eA16 PHE 89 HB3 0.38 -0.12 -0.01 -0.04 3.06 3.27 1x5eA16 PHE 89 HD2 0.12 -0.04 -0.13 -0.04 7.28 7.19 1x5eA16 PHE 89 HE2 -0.98 -0.07 -0.12 -0.04 7.38 6.17 1x5eA16 PHE 89 HZ -1.46 -0.09 -0.15 -0.04 7.32 5.57 1x5eA16 ARG 90 H 0.61 0.17 0.18 -0.55 8.46 8.86 1x5eA16 ARG 90 HA 0.36 0.08 0.61 -0.75 4.34 4.63 1x5eA16 ARG 90 HB2 0.56 -0.03 -0.05 -0.04 1.90 2.34 1x5eA16 ARG 90 HB3 0.41 0.00 -0.12 -0.04 1.80 2.06 1x5eA16 ARG 90 HG2 0.29 0.02 -0.06 -0.04 1.67 1.89 1x5eA16 ARG 90 HG3 0.32 0.03 -0.45 -0.04 1.67 1.54 1x5eA16 ARG 90 HD2 0.51 -0.24 -0.14 -0.04 3.22 3.30 1x5eA16 ARG 90 HD3 0.34 0.09 -0.09 -0.04 3.22 3.51 1x5eA16 ARG 91 H 0.22 0.20 0.10 -0.55 8.46 8.42 1x5eA16 ARG 91 HA -0.30 0.12 0.67 -0.75 4.34 4.09 1x5eA16 ARG 91 HB2 -0.06 0.01 0.09 -0.04 1.90 1.89 1x5eA16 ARG 91 HB3 0.03 -0.00 0.12 -0.04 1.80 1.91 1x5eA16 ARG 91 HG2 -0.05 0.05 -0.28 -0.04 1.67 1.36 1x5eA16 ARG 91 HG3 -0.29 0.02 0.04 -0.04 1.67 1.40 1x5eA16 ARG 91 HD2 -0.04 0.01 0.01 -0.04 3.22 3.17 1x5eA16 ARG 91 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.15 1x5eA16 TYR 92 H 0.04 0.67 0.36 -0.55 8.29 8.80 1x5eA16 TYR 92 HA -0.14 -0.00 0.33 -0.75 4.56 4.00 1x5eA16 TYR 92 HB2 -0.05 0.06 0.05 -0.04 3.06 3.07 1x5eA16 TYR 92 HB3 -0.03 -0.09 0.21 -0.04 2.98 3.03 1x5eA16 TYR 92 HD2 -0.34 0.05 -0.15 -0.04 7.15 6.67 1x5eA16 TYR 92 HE2 -0.16 -0.12 -0.14 -0.04 6.85 6.38 1x5eA16 GLN 93 H -0.31 0.17 0.12 -0.55 8.47 7.90 1x5eA16 GLN 93 HA -0.05 0.19 0.90 -0.75 4.36 4.64 1x5eA16 GLN 93 HB2 -0.06 -0.01 0.20 -0.04 2.15 2.24 1x5eA16 GLN 93 HB3 -0.04 -0.03 0.11 -0.04 2.02 2.02 1x5eA16 GLN 93 HG2 -0.00 -0.00 -0.11 -0.04 2.40 2.24 1x5eA16 GLN 93 HG3 0.01 0.31 -0.07 -0.04 2.39 2.60 1x5eA16 GLN 93 HE21 0.04 0.00 -0.01 -0.04 6.97 6.96 1x5eA16 GLN 93 HE22 0.04 -0.02 0.02 -0.04 7.69 7.69 1x5eA16 GLY 94 H -0.05 0.34 -0.09 -0.55 8.43 8.08 1x5eA16 GLY 94 HA2 -0.09 0.18 0.51 -0.51 4.01 4.09 1x5eA16 GLY 94 HA3 -0.22 -0.05 0.26 -0.51 4.01 3.49 1x5eA16 PRO 95 HA 0.02 0.16 0.41 -0.51 4.44 4.51 1x5eA16 PRO 95 HB2 -0.03 0.02 -0.07 -0.04 2.28 2.16 1x5eA16 PRO 95 HB3 -0.01 0.08 0.08 -0.04 2.02 2.12 1x5eA16 PRO 95 HG2 -0.06 -0.15 0.05 -0.04 2.03 1.82 1x5eA16 PRO 95 HG3 -0.04 0.09 0.06 -0.04 2.03 2.10 1x5eA16 PRO 95 HD2 -0.04 0.07 0.19 -0.04 3.68 3.86 1x5eA16 PRO 95 HD3 -0.04 0.22 0.16 -0.04 3.65 3.95 1x5eA16 ARG 96 H 0.15 0.02 -0.31 -0.55 8.46 7.76 1x5eA16 ARG 96 HA -0.09 0.00 0.18 -0.75 4.34 3.68 1x5eA16 ARG 96 HB2 0.13 0.08 -0.44 -0.04 1.90 1.63 1x5eA16 ARG 96 HB3 0.08 0.12 0.34 -0.04 1.80 2.30 1x5eA16 ARG 96 HG2 0.33 -0.04 -0.00 -0.04 1.67 1.91 1x5eA16 ARG 96 HG3 0.12 -0.03 -0.06 -0.04 1.67 1.67 1x5eA16 ARG 96 HD2 0.02 -0.07 -0.07 -0.04 3.22 3.05 1x5eA16 ARG 96 HD3 0.07 0.04 -0.09 -0.04 3.22 3.19 1x5eA16 THR 97 H -0.48 0.00 -0.02 -0.55 8.28 7.23 1x5eA16 THR 97 HA -0.11 0.30 0.87 -0.75 4.39 4.70 1x5eA16 THR 97 HB -0.05 -0.05 0.04 -0.04 4.32 4.21 1x5eA16 THR 97 HG23 -0.04 0.07 -0.22 -0.04 1.22 0.99 1x5eA16 LYS 98 H 0.06 0.21 0.10 -0.55 8.42 8.24 1x5eA16 LYS 98 HA 0.54 0.14 0.32 -0.75 4.32 4.56 1x5eA16 LYS 98 HB2 0.21 0.05 0.16 -0.04 1.87 2.25 1x5eA16 LYS 98 HB3 0.18 -0.11 0.13 -0.04 1.79 1.94 1x5eA16 LYS 98 HG2 0.75 -0.01 -0.11 -0.04 1.46 2.06 1x5eA16 LYS 98 HG3 0.38 0.05 -0.14 -0.04 1.46 1.71 1x5eA16 LYS 98 HD2 0.33 0.10 -0.06 -0.04 1.69 2.02 1x5eA16 LYS 98 HD3 0.20 -0.02 -0.01 -0.04 1.68 1.80 1x5eA16 LYS 98 HE2 0.28 -0.01 -0.15 -0.04 2.99 3.07 1x5eA16 LYS 98 HE3 0.19 0.04 -0.03 -0.04 2.99 3.15 1x5eA16 LYS 99 H 0.05 0.10 -0.07 -0.55 8.42 7.94 1x5eA16 LYS 99 HA -0.04 0.09 0.31 -0.75 4.32 3.93 1x5eA16 LYS 99 HB2 -0.01 0.06 0.09 -0.04 1.87 1.96 1x5eA16 LYS 99 HB3 -0.03 -0.10 0.07 -0.04 1.79 1.69 1x5eA16 LYS 99 HG2 -0.05 0.04 -0.41 -0.04 1.46 1.00 1x5eA16 LYS 99 HG3 -0.05 0.04 -0.04 -0.04 1.46 1.37 1x5eA16 LYS 99 HD2 -0.03 0.04 -0.02 -0.04 1.69 1.64 1x5eA16 LYS 99 HD3 -0.03 -0.05 -0.02 -0.04 1.68 1.54 1x5eA16 LYS 99 HE2 -0.03 -0.03 -0.05 -0.04 2.99 2.83 1x5eA16 LYS 99 HE3 -0.04 0.01 -0.08 -0.04 2.99 2.85 1x5eA16 ASP 100 H -0.08 0.01 -0.25 -0.55 8.40 7.54 1x5eA16 ASP 100 HA -0.02 0.03 0.29 -0.75 4.63 4.19 1x5eA16 ASP 100 HB2 -0.11 -0.05 0.09 -0.04 2.71 2.60 1x5eA16 ASP 100 HB3 -0.22 -0.01 0.08 -0.04 2.70 2.52 1x5eA16 PHE 101 H -0.31 0.51 -0.16 -0.55 8.34 7.82 1x5eA16 PHE 101 HA 0.22 -0.06 0.27 -0.75 4.62 4.30 1x5eA16 PHE 101 HB2 0.25 0.23 0.17 -0.04 3.15 3.75 1x5eA16 PHE 101 HB3 -0.40 -0.02 -0.06 -0.04 3.06 2.55 1x5eA16 PHE 101 HD2 -0.06 -0.03 -0.12 -0.04 7.28 7.03 1x5eA16 PHE 101 HE2 -0.49 -0.01 -0.27 -0.04 7.38 6.57 1x5eA16 PHE 101 HZ 0.06 0.06 -0.23 -0.04 7.32 7.16 1x5eA16 ILE 102 H 0.13 0.44 -0.08 -0.55 8.25 8.20 1x5eA16 ILE 102 HA -0.96 0.00 0.34 -0.75 4.18 2.80 1x5eA16 ILE 102 HB -0.34 0.26 0.22 -0.04 1.89 2.00 1x5eA16 ILE 102 HG12 -1.16 -0.02 0.02 -0.04 1.49 0.29 1x5eA16 ILE 102 HG13 -3.46 -0.02 0.05 -0.04 1.21 -2.27 1x5eA16 ILE 102 HG23 -0.37 -0.01 -0.11 -0.04 0.93 0.40 1x5eA16 ILE 102 HD13 -0.23 0.01 -0.06 -0.04 0.88 0.56 1x5eA16 ASN 103 H -0.07 0.36 -0.04 -0.55 8.53 8.22 1x5eA16 ASN 103 HA -0.05 -0.08 0.42 -0.75 4.76 4.30 1x5eA16 ASN 103 HB2 0.03 0.11 0.14 -0.04 2.88 3.11 1x5eA16 ASN 103 HB3 -0.02 -0.02 0.03 -0.04 2.79 2.74 1x5eA16 ASN 103 HD21 -0.02 0.04 -0.00 -0.04 7.03 7.01 1x5eA16 ASN 103 HD22 -0.05 -0.08 -0.13 -0.04 7.74 7.43 1x5eA16 PHE 104 H 0.26 0.55 -0.10 -0.55 8.34 8.49 1x5eA16 PHE 104 HA 0.04 -0.22 0.34 -0.75 4.62 4.02 1x5eA16 PHE 104 HB2 0.21 -0.07 0.02 -0.04 3.15 3.26 1x5eA16 PHE 104 HB3 0.32 0.23 0.07 -0.04 3.06 3.65 1x5eA16 PHE 104 HD2 0.15 0.03 -0.15 -0.04 7.28 7.27 1x5eA16 PHE 104 HE2 0.10 0.05 -0.13 -0.04 7.38 7.36 1x5eA16 PHE 104 HZ 0.15 0.08 -0.10 -0.04 7.32 7.41 1x5eA16 ILE 105 H 0.23 0.60 -0.49 -0.55 8.25 8.04 1x5eA16 ILE 105 HA 0.23 0.09 0.75 -0.75 4.18 4.49 1x5eA16 ILE 105 HB 0.27 0.00 0.17 -0.04 1.89 2.29 1x5eA16 ILE 105 HG12 0.49 0.09 -0.15 -0.04 1.49 1.88 1x5eA16 ILE 105 HG13 0.64 -0.06 -0.13 -0.04 1.21 1.62 1x5eA16 ILE 105 HG23 0.27 -0.01 -0.10 -0.04 0.93 1.05 1x5eA16 ILE 105 HD13 0.44 -0.00 -0.18 -0.04 0.88 1.10 1x5eA16 SER 106 H 0.04 0.59 0.23 -0.55 8.46 8.77 1x5eA16 SER 106 HA 0.04 0.10 0.44 -0.75 4.49 4.32 1x5eA16 SER 106 HB2 -0.07 -0.01 0.08 -0.04 3.95 3.91 1x5eA16 SER 106 HB3 -0.06 -0.12 0.06 -0.04 3.93 3.77 1x5eA16 ASP 107 H -0.04 0.22 0.17 -0.55 8.40 8.21 1x5eA16 ASP 107 HA -0.08 0.06 0.44 -0.75 4.63 4.29 1x5eA16 ASP 107 HB2 -0.06 -0.03 0.07 -0.04 2.71 2.65 1x5eA16 ASP 107 HB3 -0.12 -0.03 -0.11 -0.04 2.70 2.40 1x5eA16 LYS 108 H -0.08 0.22 -0.79 -0.55 8.42 7.21 1x5eA16 LYS 108 HA -0.34 0.25 0.31 -0.75 4.32 3.79 1x5eA16 LYS 108 HB2 -0.42 0.18 0.06 -0.04 1.87 1.65 1x5eA16 LYS 108 HB3 -1.03 -0.14 0.18 -0.04 1.79 0.76 1x5eA16 LYS 108 HG2 0.57 -0.04 0.04 -0.04 1.46 1.99 1x5eA16 LYS 108 HG3 0.08 0.26 -0.31 -0.04 1.46 1.45 1x5eA16 LYS 108 HD2 -0.02 -0.03 -0.07 -0.04 1.69 1.53 1x5eA16 LYS 108 HD3 0.28 -0.09 0.00 -0.04 1.68 1.83 1x5eA16 LYS 108 HE2 0.15 -0.04 0.03 -0.04 2.99 3.08 1x5eA16 LYS 108 HE3 0.07 0.29 0.06 -0.04 2.99 3.36 1x5eA16 GLU 109 H -0.35 0.17 -0.08 -0.55 8.60 7.79 1x5eA16 GLU 109 HA -0.33 0.13 0.33 -0.75 4.29 3.68 1x5eA16 GLU 109 HB2 0.12 -0.03 -0.00 -0.04 2.09 2.13 1x5eA16 GLU 109 HB3 -0.01 0.01 -0.01 -0.04 1.99 1.94 1x5eA16 GLU 109 HG2 -0.11 0.07 -0.13 -0.04 2.34 2.14 1x5eA16 GLU 109 HG3 -0.05 -0.02 -0.30 -0.04 2.34 1.94 1x5eA16 TRP 110 H -0.93 0.22 -0.28 -0.55 7.97 6.44 1x5eA16 TRP 110 HA 0.07 -0.01 0.26 -0.75 4.62 4.18 1x5eA16 TRP 110 HB2 -0.15 0.07 -0.11 -0.04 3.23 3.00 1x5eA16 TRP 110 HB3 -1.26 -0.03 0.01 -0.04 3.23 1.90 1x5eA16 TRP 110 HD1 -1.07 0.24 0.12 -0.04 7.22 6.48 1x5eA16 TRP 110 HE1 -0.15 0.13 0.10 -0.04 10.20 10.24 1x5eA16 TRP 110 HE3 0.01 0.06 -0.46 -0.04 7.59 7.17 1x5eA16 TRP 110 HZ2 -0.02 0.02 0.02 -0.04 7.44 7.42 1x5eA16 TRP 110 HZ3 0.02 0.00 -0.03 -0.04 7.13 7.07 1x5eA16 TRP 110 HH2 0.00 -0.03 -0.00 -0.04 7.19 7.12 1x5eA16 LYS 111 H -1.39 0.27 -0.50 -0.55 8.42 6.23 1x5eA16 LYS 111 HA 0.21 0.06 0.34 -0.75 4.32 4.18 1x5eA16 LYS 111 HB2 -0.27 -0.05 0.05 -0.04 1.87 1.56 1x5eA16 LYS 111 HB3 -1.54 0.03 0.10 -0.04 1.79 0.33 1x5eA16 LYS 111 HG2 -0.61 0.12 0.09 -0.04 1.46 1.01 1x5eA16 LYS 111 HG3 -0.27 -0.01 -0.28 -0.04 1.46 0.86 1x5eA16 LYS 111 HD2 -0.30 -0.05 -0.01 -0.04 1.69 1.30 1x5eA16 LYS 111 HD3 -0.25 -0.08 -0.02 -0.04 1.68 1.29 1x5eA16 LYS 111 HE2 -0.48 -0.08 0.04 -0.04 2.99 2.42 1x5eA16 LYS 111 HE3 -0.97 0.29 0.14 -0.04 2.99 2.41 1x5eA16 SER 112 H -0.23 0.38 -0.23 -0.55 8.46 7.84 1x5eA16 SER 112 HA -0.06 -0.02 0.37 -0.75 4.49 4.02 1x5eA16 SER 112 HB2 -0.11 -0.06 0.13 -0.04 3.95 3.86 1x5eA16 SER 112 HB3 -0.04 0.04 0.05 -0.04 3.93 3.94 1x5eA16 ILE 113 H 0.08 0.28 -0.38 -0.55 8.25 7.68 1x5eA16 ILE 113 HA 0.08 -0.03 0.62 -0.75 4.18 4.10 1x5eA16 ILE 113 HB 0.23 0.12 0.05 -0.04 1.89 2.25 1x5eA16 ILE 113 HG12 0.07 -0.02 -0.01 -0.04 1.49 1.49 1x5eA16 ILE 113 HG13 0.10 -0.03 -0.09 -0.04 1.21 1.15 1x5eA16 ILE 113 HG23 0.14 -0.03 -0.04 -0.04 0.93 0.96 1x5eA16 ILE 113 HD13 0.22 -0.04 -0.07 -0.04 0.88 0.94 1x5eA16 GLU 114 H 0.09 0.02 0.17 -0.55 8.60 8.33 1x5eA16 GLU 114 HA 0.11 0.16 0.51 -0.75 4.29 4.31 1x5eA16 GLU 114 HB2 0.08 -0.10 0.19 -0.04 2.09 2.23 1x5eA16 GLU 114 HB3 0.09 0.05 0.04 -0.04 1.99 2.12 1x5eA16 GLU 114 HG2 0.06 0.02 0.06 -0.04 2.34 2.44 1x5eA16 GLU 114 HG3 0.06 0.05 0.09 -0.04 2.34 2.49 1x5eA16 PRO 115 HA 0.22 0.18 0.55 -0.51 4.44 4.87 1x5eA16 PRO 115 HB2 0.13 -0.01 -0.03 -0.04 2.28 2.34 1x5eA16 PRO 115 HB3 0.18 0.06 0.09 -0.04 2.02 2.31 1x5eA16 PRO 115 HG2 0.11 -0.07 0.07 -0.04 2.03 2.10 1x5eA16 PRO 115 HG3 0.14 0.03 0.08 -0.04 2.03 2.24 1x5eA16 PRO 115 HD2 0.11 -0.03 0.26 -0.04 3.68 3.98 1x5eA16 PRO 115 HD3 0.16 0.44 0.32 -0.04 3.65 4.53 1x5eA16 VAL 116 H 0.24 0.42 0.25 -0.55 8.24 8.60 1x5eA16 VAL 116 HA 0.14 0.07 0.73 -0.75 4.13 4.32 1x5eA16 VAL 116 HB 0.18 -0.01 -0.03 -0.04 2.12 2.22 1x5eA16 VAL 116 HG13 0.20 0.01 -0.02 -0.04 0.97 1.12 1x5eA16 VAL 116 HG23 0.35 0.03 -0.05 -0.04 0.95 1.24 1x5eA16 SER 117 H 0.10 0.07 0.16 -0.55 8.46 8.25 1x5eA16 SER 117 HA 0.10 0.21 0.70 -0.75 4.49 4.75 1x5eA16 SER 117 HB2 0.06 0.06 0.06 -0.04 3.95 4.09 1x5eA16 SER 117 HB3 0.05 -0.06 0.06 -0.04 3.93 3.94 1x5eA16 SER 118 H 0.07 -0.00 0.08 -0.55 8.46 8.06 1x5eA16 SER 118 HA -0.08 0.02 0.37 -0.75 4.49 4.05 1x5eA16 SER 118 HB2 0.01 -0.01 0.13 -0.04 3.95 4.04 1x5eA16 SER 118 HB3 0.04 0.01 0.15 -0.04 3.93 4.09 1x5eA16 TRP 119 H -0.02 0.17 0.17 -0.55 7.97 7.74 1x5eA16 TRP 119 HA -0.22 0.17 0.84 -0.75 4.62 4.66 1x5eA16 TRP 119 HB2 0.03 0.10 -0.13 -0.04 3.23 3.18 1x5eA16 TRP 119 HB3 -0.06 0.01 0.16 -0.04 3.23 3.30 1x5eA16 TRP 119 HD1 -0.06 -0.01 0.05 -0.04 7.22 7.16 1x5eA16 TRP 119 HE1 -0.29 -0.06 -0.13 -0.04 10.20 9.68 1x5eA16 TRP 119 HE3 -0.78 0.05 -0.09 -0.04 7.59 6.73 1x5eA16 TRP 119 HZ2 -1.30 -0.11 -0.20 -0.04 7.44 5.80 1x5eA16 TRP 119 HZ3 -2.16 -0.05 -0.13 -0.04 7.13 4.75 1x5eA16 TRP 119 HH2 -1.16 -0.09 -0.16 -0.04 7.19 5.74 1x5eA16 PHE 120 H -0.33 0.21 -0.08 -0.55 8.34 7.59 1x5eA16 PHE 120 HA -0.33 0.08 0.63 -0.75 4.62 4.25 1x5eA16 PHE 120 HB2 -0.34 0.02 0.14 -0.04 3.15 2.93 1x5eA16 PHE 120 HB3 -0.33 0.00 0.01 -0.04 3.06 2.71 1x5eA16 PHE 120 HD2 -0.15 0.02 -0.03 -0.04 7.28 7.08 1x5eA16 PHE 120 HE2 -0.06 -0.00 -0.03 -0.04 7.38 7.25 1x5eA16 PHE 120 HZ -0.05 -0.01 -0.03 -0.04 7.32 7.20 1x5eA16 SER 121 H -0.35 0.34 0.22 -0.55 8.46 8.13 1x5eA16 SER 121 HA -0.50 -0.01 0.39 -0.75 4.49 3.61 1x5eA16 SER 121 HB2 -1.97 0.04 -0.40 -0.04 3.95 1.57 1x5eA16 SER 121 HB3 -1.29 -0.08 -0.10 -0.04 3.93 2.43 1x5eA16 GLY 122 H -0.19 0.10 0.08 -0.55 8.43 7.88 1x5eA16 GLY 122 HA2 0.23 -0.01 0.41 -0.51 4.01 4.13 1x5eA16 GLY 122 HA3 0.17 0.27 0.91 -0.51 4.01 4.85 1x5eA16 PRO 123 HA 0.00 0.19 0.37 -0.51 4.44 4.49 1x5eA16 PRO 123 HB2 0.01 -0.11 0.08 -0.04 2.28 2.22 1x5eA16 PRO 123 HB3 -0.01 0.10 0.11 -0.04 2.02 2.18 1x5eA16 PRO 123 HG2 0.06 -0.07 0.04 -0.04 2.03 2.02 1x5eA16 PRO 123 HG3 0.03 0.09 0.08 -0.04 2.03 2.20 1x5eA16 PRO 123 HD2 0.15 0.13 0.25 -0.04 3.68 4.16 1x5eA16 PRO 123 HD3 0.01 0.09 0.21 -0.04 3.65 3.92 1x5eA16 SER 124 H 0.08 0.02 -0.80 -0.55 8.46 7.22 1x5eA16 SER 124 HA 0.06 0.03 0.22 -0.75 4.49 4.05 1x5eA16 SER 124 HB2 0.04 0.00 0.11 -0.04 3.95 4.06 1x5eA16 SER 124 HB3 0.05 0.07 -0.11 -0.04 3.93 3.90 1x5eA16 SER 125 H 0.05 -0.03 -0.30 -0.55 8.46 7.64 1x5eA16 SER 125 HA 0.03 -0.05 0.21 -0.75 4.49 3.93 1x5eA16 SER 125 HB2 0.03 -0.07 -0.12 -0.04 3.95 3.75 1x5eA16 SER 125 HB3 0.02 0.20 0.03 -0.04 3.93 4.13 1x5eA16 GLY 126 H 0.02 0.12 -0.48 -0.55 8.43 7.55 1x5eA16 GLY 126 HA2 0.01 0.16 0.30 -0.51 4.01 3.97 1x5eA16 GLY 126 HA3 0.01 0.07 0.15 -0.51 4.01 3.73