============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. HIS 2 0.900 -9.564 -17.620 25.363 -99.200 -91.000 TRP 9 1.040 2.294 -10.594 27.963 -99.200 -91.000 TRP6 9 1.020 1.155 -9.813 29.888 -99.200 -91.000 PHE 17 1.000 -3.846 -30.359 39.201 -99.200 -91.000 PHE 18 1.000 -4.732 -23.615 45.263 -99.200 -91.000 HIS 30 0.900 -15.472 -8.570 45.397 -99.200 -91.000 HIS 31 0.900 -9.029 -13.376 43.478 -99.200 -91.000 PHE 38 1.000 -4.283 -11.377 30.178 -99.200 -91.000 TYR 49 0.840 -13.103 -14.320 36.042 -99.200 -91.000 TYR 50 0.840 -20.018 -15.316 40.329 -99.200 -91.000 PHE 52 1.000 -16.948 -8.795 41.736 -99.200 -91.000 PHE 71 1.000 -6.994 -21.493 28.263 -99.200 -91.000 TYR 78 0.840 -12.309 -7.422 35.320 -99.200 -91.000 TRP 79 1.040 -9.794 -4.954 42.094 -99.200 -91.000 TRP6 79 1.020 -8.921 -5.797 44.124 -99.200 -91.000 HIS 80 0.900 -10.040 -12.319 39.216 -99.200 -91.000 PHE 90 1.000 -9.277 -23.396 41.406 -99.200 -91.000 PHE 94 1.000 -1.053 -16.126 39.585 -99.200 -91.000 TRP 95 1.040 0.282 -17.450 31.191 -99.200 -91.000 TRP6 95 1.020 1.576 -18.426 29.474 -99.200 -91.000 PHE 105 1.000 -2.330 -13.546 45.606 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dl3E1 SER 2 HA -0.14 -0.10 0.22 -0.75 4.49 3.71 3dl3E1 SER 2 HB2 -0.15 -0.03 -0.01 -0.04 3.95 3.71 3dl3E1 SER 2 HB3 -0.27 0.07 -0.04 -0.04 3.93 3.65 3dl3E1 HIS 3 H -0.25 0.04 0.09 -0.55 8.41 7.75 3dl3E1 HIS 3 HA -0.15 0.07 0.55 -0.75 4.63 4.35 3dl3E1 HIS 3 HB2 -0.12 -0.02 0.09 -0.04 3.26 3.17 3dl3E1 HIS 3 HB3 -0.19 0.01 0.16 -0.04 3.20 3.14 3dl3E1 HIS 3 HD2 -0.26 -0.00 0.08 -0.04 6.97 6.74 3dl3E1 HIS 3 HE1 -0.09 -0.05 -0.12 -0.04 7.75 7.45 3dl3E1 LEU 4 H -0.01 0.10 0.14 -0.55 8.37 8.05 3dl3E1 LEU 4 HA -0.11 0.08 0.48 -0.75 4.35 4.05 3dl3E1 LEU 4 HB2 0.10 -0.02 0.03 -0.04 1.64 1.71 3dl3E1 LEU 4 HB3 0.10 0.07 -0.14 -0.04 1.64 1.62 3dl3E1 LEU 4 HG -0.04 -0.00 0.02 -0.04 1.64 1.59 3dl3E1 LEU 4 HD13 -0.09 0.03 0.01 -0.04 0.93 0.84 3dl3E1 LEU 4 HD23 0.06 -0.00 -0.02 -0.04 0.89 0.89 3dl3E1 ARG 5 H -0.15 0.00 0.10 -0.55 8.46 7.86 3dl3E1 ARG 5 HA -0.16 0.12 0.59 -0.75 4.34 4.13 3dl3E1 ARG 5 HB2 -0.17 0.04 -0.05 -0.04 1.90 1.68 3dl3E1 ARG 5 HB3 -0.15 0.03 0.02 -0.04 1.80 1.66 3dl3E1 ARG 5 HG2 -0.19 -0.02 -0.11 -0.04 1.67 1.31 3dl3E1 ARG 5 HG3 -0.14 -0.02 -0.10 -0.04 1.67 1.37 3dl3E1 ARG 5 HD2 -0.10 -0.02 0.01 -0.04 3.22 3.07 3dl3E1 ARG 5 HD3 -0.12 0.03 0.02 -0.04 3.22 3.11 3dl3E1 ILE 6 H -0.50 0.16 0.06 -0.55 8.25 7.41 3dl3E1 ILE 6 HA -1.15 0.13 0.62 -0.75 4.18 3.04 3dl3E1 ILE 6 HB -0.90 -0.01 0.04 -0.04 1.89 0.98 3dl3E1 ILE 6 HG12 -1.95 0.01 -0.16 -0.04 1.49 -0.66 3dl3E1 ILE 6 HG13 -0.94 0.03 -0.12 -0.04 1.21 0.14 3dl3E1 ILE 6 HG23 -0.91 0.03 -0.14 -0.04 0.93 -0.13 3dl3E1 ILE 6 HD13 -1.01 -0.00 -0.15 -0.04 0.88 -0.32 3dl3E1 PRO 7 HA -0.18 0.02 0.37 -0.51 4.44 4.14 3dl3E1 PRO 7 HB2 -0.04 -0.06 0.02 -0.04 2.28 2.16 3dl3E1 PRO 7 HB3 0.03 0.01 0.09 -0.04 2.02 2.11 3dl3E1 PRO 7 HG2 -0.15 0.03 0.06 -0.04 2.03 1.93 3dl3E1 PRO 7 HG3 -0.18 0.07 0.05 -0.04 2.03 1.94 3dl3E1 PRO 7 HD2 -1.69 0.05 0.13 -0.04 3.68 2.12 3dl3E1 PRO 7 HD3 -0.65 0.31 0.24 -0.04 3.65 3.51 3dl3E1 LYS 8 H -0.03 0.10 0.15 -0.55 8.42 8.08 3dl3E1 LYS 8 HA -0.04 0.16 0.38 -0.75 4.32 4.07 3dl3E1 LYS 8 HB2 0.02 -0.06 0.09 -0.04 1.87 1.89 3dl3E1 LYS 8 HB3 0.02 0.04 0.04 -0.04 1.79 1.85 3dl3E1 LYS 8 HG2 -0.04 0.05 0.06 -0.04 1.46 1.49 3dl3E1 LYS 8 HG3 -0.04 -0.03 0.08 -0.04 1.46 1.43 3dl3E1 LYS 8 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.64 3dl3E1 LYS 8 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 3dl3E1 LYS 8 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.92 3dl3E1 LYS 8 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 3dl3E1 ASN 9 H 0.21 -0.04 -0.32 -0.55 8.53 7.83 3dl3E1 ASN 9 HA 0.15 0.18 0.70 -0.75 4.76 5.03 3dl3E1 ASN 9 HB2 0.12 0.03 0.08 -0.04 2.88 3.07 3dl3E1 ASN 9 HB3 0.12 -0.05 0.03 -0.04 2.79 2.85 3dl3E1 ASN 9 HD21 0.20 -0.03 -0.05 -0.04 7.03 7.11 3dl3E1 ASN 9 HD22 0.07 0.05 -0.05 -0.04 7.74 7.77 3dl3E1 TRP 10 H 0.52 0.22 -0.30 -0.55 7.97 7.87 3dl3E1 TRP 10 HA 0.16 0.18 0.40 -0.75 4.62 4.60 3dl3E1 TRP 10 HB2 0.05 0.13 -0.09 -0.04 3.23 3.28 3dl3E1 TRP 10 HB3 0.32 -0.08 -0.11 -0.04 3.23 3.31 3dl3E1 TRP 10 HD1 0.06 -0.19 -0.15 -0.04 7.22 6.90 3dl3E1 TRP 10 HE1 0.08 -0.02 -0.03 -0.04 10.20 10.19 3dl3E1 TRP 10 HE3 0.34 -0.04 -0.55 -0.04 7.59 7.31 3dl3E1 TRP 10 HZ2 0.12 0.00 -0.01 -0.04 7.44 7.51 3dl3E1 TRP 10 HZ3 0.27 -0.01 -0.29 -0.04 7.13 7.07 3dl3E1 TRP 10 HH2 0.10 0.02 -0.14 -0.04 7.19 7.13 3dl3E1 THR 11 H 0.41 0.45 0.32 -0.55 8.28 8.92 3dl3E1 THR 11 HA 0.45 0.18 0.75 -0.75 4.39 5.01 3dl3E1 THR 11 HB 0.02 -0.02 0.04 -0.04 4.32 4.32 3dl3E1 THR 11 HG23 0.14 0.04 -0.21 -0.04 1.22 1.15 3dl3E1 ILE 12 H -0.53 0.15 0.11 -0.55 8.25 7.44 3dl3E1 ILE 12 HA -0.65 0.16 0.63 -0.75 4.18 3.57 3dl3E1 ILE 12 HB -0.52 -0.01 0.11 -0.04 1.89 1.42 3dl3E1 ILE 12 HG12 -2.57 0.01 -0.13 -0.04 1.49 -1.24 3dl3E1 ILE 12 HG13 -2.66 -0.03 -0.01 -0.04 1.21 -1.54 3dl3E1 ILE 12 HG23 -0.40 -0.01 -0.19 -0.04 0.93 0.30 3dl3E1 ILE 12 HD13 -0.54 0.01 -0.04 -0.04 0.88 0.27 3dl3E1 GLN 13 H -0.05 0.68 0.50 -0.55 8.47 9.06 3dl3E1 GLN 13 HA -0.04 0.08 0.67 -0.75 4.36 4.32 3dl3E1 GLN 13 HB2 0.08 0.06 0.08 -0.04 2.15 2.33 3dl3E1 GLN 13 HB3 0.05 0.02 -0.07 -0.04 2.02 1.97 3dl3E1 GLN 13 HG2 0.01 -0.01 0.01 -0.04 2.40 2.36 3dl3E1 GLN 13 HG3 -0.01 -0.07 0.04 -0.04 2.39 2.32 3dl3E1 GLN 13 HE21 0.02 0.06 -0.14 -0.04 6.97 6.87 3dl3E1 GLN 13 HE22 0.04 0.02 -0.03 -0.04 7.69 7.69 3dl3E1 ARG 14 H 0.05 0.34 0.28 -0.55 8.46 8.58 3dl3E1 ARG 14 HA 0.00 0.12 0.59 -0.75 4.34 4.30 3dl3E1 ARG 14 HB2 0.03 0.09 -0.28 -0.04 1.90 1.70 3dl3E1 ARG 14 HB3 0.14 -0.05 -0.05 -0.04 1.80 1.79 3dl3E1 ARG 14 HG2 0.13 -0.00 -0.15 -0.04 1.67 1.60 3dl3E1 ARG 14 HG3 0.03 0.02 0.07 -0.04 1.67 1.75 3dl3E1 ARG 14 HD2 0.01 0.01 -0.03 -0.04 3.22 3.17 3dl3E1 ARG 14 HD3 -0.01 -0.02 -0.08 -0.04 3.22 3.08 3dl3E1 SER 15 H 0.01 0.26 0.14 -0.55 8.46 8.32 3dl3E1 SER 15 HA 0.01 0.21 1.09 -0.75 4.49 5.04 3dl3E1 SER 15 HB2 -0.11 -0.04 0.09 -0.04 3.95 3.85 3dl3E1 SER 15 HB3 -0.14 0.12 0.01 -0.04 3.93 3.89 3dl3E1 THR 16 H 0.02 0.44 0.29 -0.55 8.28 8.48 3dl3E1 THR 16 HA -0.02 0.05 0.45 -0.75 4.39 4.11 3dl3E1 THR 16 HB 0.01 0.06 0.19 -0.04 4.32 4.54 3dl3E1 THR 16 HG23 0.29 0.03 0.08 -0.04 1.22 1.57 3dl3E1 PRO 17 HA -0.38 0.10 0.68 -0.51 4.44 4.32 3dl3E1 PRO 17 HB2 -0.24 0.02 0.13 -0.04 2.28 2.15 3dl3E1 PRO 17 HB3 -0.20 -0.00 0.12 -0.04 2.02 1.90 3dl3E1 PRO 17 HG2 -0.67 0.14 -0.07 -0.04 2.03 1.40 3dl3E1 PRO 17 HG3 -0.18 0.00 0.07 -0.04 2.03 1.88 3dl3E1 PRO 17 HD2 -0.28 0.04 0.24 -0.04 3.68 3.64 3dl3E1 PRO 17 HD3 -0.14 0.12 0.17 -0.04 3.65 3.76 3dl3E1 PHE 18 H -0.33 0.03 0.12 -0.55 8.34 7.61 3dl3E1 PHE 18 HA -0.33 0.20 0.40 -0.75 4.62 4.15 3dl3E1 PHE 18 HB2 -0.14 -0.08 0.09 -0.04 3.15 2.98 3dl3E1 PHE 18 HB3 -0.12 0.05 -0.05 -0.04 3.06 2.90 3dl3E1 PHE 18 HD2 -0.09 0.04 -0.13 -0.04 7.28 7.06 3dl3E1 PHE 18 HE2 -0.03 -0.00 -0.09 -0.04 7.38 7.22 3dl3E1 PHE 18 HZ -0.02 -0.01 -0.06 -0.04 7.32 7.18 3dl3E1 PHE 19 H -0.15 0.61 0.40 -0.55 8.34 8.65 3dl3E1 PHE 19 HA -0.07 0.14 0.84 -0.75 4.62 4.78 3dl3E1 PHE 19 HB2 -1.00 0.00 0.02 -0.04 3.15 2.13 3dl3E1 PHE 19 HB3 -0.18 -0.05 -0.02 -0.04 3.06 2.77 3dl3E1 PHE 19 HD2 -0.31 -0.04 -0.06 -0.04 7.28 6.82 3dl3E1 PHE 19 HE2 -0.05 -0.05 0.03 -0.04 7.38 7.27 3dl3E1 PHE 19 HZ -0.03 -0.06 0.05 -0.04 7.32 7.24 3dl3E1 THR 20 H 0.19 0.08 0.13 -0.55 8.28 8.13 3dl3E1 THR 20 HA 0.16 0.48 0.83 -0.75 4.39 5.10 3dl3E1 THR 20 HB 0.07 -0.04 0.19 -0.04 4.32 4.50 3dl3E1 THR 20 HG23 0.04 0.06 -0.16 -0.04 1.22 1.12 3dl3E1 LYS 21 H 0.10 0.32 0.14 -0.55 8.42 8.42 3dl3E1 LYS 21 HA 0.10 0.09 0.37 -0.75 4.32 4.12 3dl3E1 LYS 21 HB2 0.07 0.12 0.13 -0.04 1.87 2.15 3dl3E1 LYS 21 HB3 0.05 0.00 0.05 -0.04 1.79 1.86 3dl3E1 LYS 21 HG2 0.04 -0.04 -0.03 -0.04 1.46 1.40 3dl3E1 LYS 21 HG3 0.05 -0.00 0.06 -0.04 1.46 1.52 3dl3E1 LYS 21 HD2 0.07 -0.03 0.02 -0.04 1.69 1.71 3dl3E1 LYS 21 HD3 0.06 0.10 -0.26 -0.04 1.68 1.54 3dl3E1 LYS 21 HE2 0.04 -0.01 0.02 -0.04 2.99 3.00 3dl3E1 LYS 21 HE3 0.04 -0.01 0.03 -0.04 2.99 3.01 3dl3E1 ASP 22 H 0.07 -0.02 -0.41 -0.55 8.40 7.49 3dl3E1 ASP 22 HA 0.04 0.28 0.94 -0.75 4.63 5.14 3dl3E1 ASP 22 HB2 0.03 0.03 0.10 -0.04 2.71 2.83 3dl3E1 ASP 22 HB3 0.04 0.00 -0.01 -0.04 2.70 2.68 3dl3E1 ASN 23 H 0.08 0.13 -0.09 -0.55 8.53 8.11 3dl3E1 ASN 23 HA 0.05 0.26 0.87 -0.75 4.76 5.19 3dl3E1 ASN 23 HB2 0.11 0.03 0.15 -0.04 2.88 3.13 3dl3E1 ASN 23 HB3 0.08 -0.03 -0.15 -0.04 2.79 2.65 3dl3E1 ASN 23 HD21 0.22 0.26 0.09 -0.04 7.03 7.56 3dl3E1 ASN 23 HD22 0.20 -0.01 0.06 -0.04 7.74 7.94 3dl3E1 VAL 24 H 0.03 0.21 -0.03 -0.55 8.24 7.89 3dl3E1 VAL 24 HA -0.54 0.13 0.59 -0.75 4.13 3.55 3dl3E1 VAL 24 HB 0.08 -0.00 -0.01 -0.04 2.12 2.14 3dl3E1 VAL 24 HG13 0.04 -0.01 -0.05 -0.04 0.97 0.91 3dl3E1 VAL 24 HG23 -0.07 0.02 -0.21 -0.04 0.95 0.64 3dl3E1 PRO 25 HA -0.10 0.04 0.45 -0.51 4.44 4.32 3dl3E1 PRO 25 HB2 -0.14 -0.10 0.06 -0.04 2.28 2.06 3dl3E1 PRO 25 HB3 -0.13 0.09 0.13 -0.04 2.02 2.08 3dl3E1 PRO 25 HG2 -0.38 -0.06 0.13 -0.04 2.03 1.68 3dl3E1 PRO 25 HG3 -0.40 0.09 0.09 -0.04 2.03 1.77 3dl3E1 PRO 25 HD2 -1.37 0.07 0.22 -0.04 3.68 2.56 3dl3E1 PRO 25 HD3 -0.85 0.24 0.25 -0.04 3.65 3.26 3dl3E1 GLU 26 H -0.04 0.17 0.18 -0.55 8.60 8.36 3dl3E1 GLU 26 HA -0.03 0.10 0.32 -0.75 4.29 3.93 3dl3E1 GLU 26 HB2 -0.00 0.04 0.05 -0.04 2.09 2.14 3dl3E1 GLU 26 HB3 -0.01 0.05 0.12 -0.04 1.99 2.11 3dl3E1 GLU 26 HG2 -0.00 -0.05 -0.04 -0.04 2.34 2.21 3dl3E1 GLU 26 HG3 0.00 0.03 -0.03 -0.04 2.34 2.30 3dl3E1 ALA 27 H -0.06 -0.02 -0.59 -0.55 8.40 7.18 3dl3E1 ALA 27 HA 0.00 0.11 0.37 -0.75 4.34 4.07 3dl3E1 ALA 27 HB3 -0.01 0.00 -0.02 -0.04 1.41 1.35 3dl3E1 LEU 28 H -0.22 0.31 -0.11 -0.55 8.37 7.79 3dl3E1 LEU 28 HA -0.91 0.12 0.41 -0.75 4.35 3.21 3dl3E1 LEU 28 HB2 -0.11 0.11 0.02 -0.04 1.64 1.61 3dl3E1 LEU 28 HB3 -0.02 -0.04 -0.05 -0.04 1.64 1.49 3dl3E1 LEU 28 HG -0.31 -0.06 0.01 -0.04 1.64 1.24 3dl3E1 LEU 28 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.81 3dl3E1 LEU 28 HD23 -0.31 0.01 -0.09 -0.04 0.89 0.47 3dl3E1 LEU 29 H -0.05 0.12 -0.39 -0.55 8.37 7.51 3dl3E1 LEU 29 HA 0.04 0.21 0.56 -0.75 4.35 4.41 3dl3E1 LEU 29 HB2 0.01 0.07 0.07 -0.04 1.64 1.74 3dl3E1 LEU 29 HB3 0.02 -0.05 0.17 -0.04 1.64 1.73 3dl3E1 LEU 29 HG 0.01 -0.05 -0.00 -0.04 1.64 1.56 3dl3E1 LEU 29 HD13 0.04 -0.02 -0.05 -0.04 0.93 0.86 3dl3E1 LEU 29 HD23 -0.03 -0.09 -0.22 -0.04 0.89 0.51 3dl3E1 THR 30 H 0.05 0.38 -0.64 -0.55 8.28 7.52 3dl3E1 THR 30 HA 0.15 0.09 0.89 -0.75 4.39 4.76 3dl3E1 THR 30 HB 0.05 -0.06 -0.07 -0.04 4.32 4.21 3dl3E1 THR 30 HG23 0.09 0.04 -0.02 -0.04 1.22 1.29 3dl3E1 HIS 31 H 0.39 0.01 0.13 -0.55 8.41 8.39 3dl3E1 HIS 31 HA 0.21 0.17 0.39 -0.75 4.63 4.64 3dl3E1 HIS 31 HB2 -0.04 -0.02 0.18 -0.04 3.26 3.35 3dl3E1 HIS 31 HB3 0.11 -0.03 -0.03 -0.04 3.20 3.21 3dl3E1 HIS 31 HD2 -0.57 -0.01 -0.06 -0.04 6.97 6.28 3dl3E1 HIS 31 HE1 -0.44 -0.02 -0.04 -0.04 7.75 7.21 3dl3E1 HIS 32 H 0.01 0.53 0.52 -0.55 8.41 8.92 3dl3E1 HIS 32 HA 0.21 0.01 0.60 -0.75 4.63 4.70 3dl3E1 HIS 32 HB2 0.06 0.10 0.22 -0.04 3.26 3.60 3dl3E1 HIS 32 HB3 0.11 0.15 -0.11 -0.04 3.20 3.31 3dl3E1 HIS 32 HD2 -0.09 -0.05 -0.22 -0.04 6.97 6.55 3dl3E1 HIS 32 HE1 -0.11 -0.02 0.04 -0.04 7.75 7.61 3dl3E1 ASN 33 H -0.48 0.20 0.15 -0.55 8.53 7.85 3dl3E1 ASN 33 HA -0.30 0.35 0.81 -0.75 4.76 4.86 3dl3E1 ASN 33 HB2 -0.51 -0.11 -0.41 -0.04 2.88 1.81 3dl3E1 ASN 33 HB3 -1.64 -0.03 -0.60 -0.04 2.79 0.47 3dl3E1 ASN 33 HD21 -0.35 -0.10 -0.09 -0.04 7.03 6.44 3dl3E1 ASN 33 HD22 -0.97 0.22 -0.12 -0.04 7.74 6.82 3dl3E1 THR 34 H 0.03 0.20 0.18 -0.55 8.28 8.14 3dl3E1 THR 34 HA 0.22 0.14 0.73 -0.75 4.39 4.74 3dl3E1 THR 34 HB 0.25 -0.03 0.05 -0.04 4.32 4.56 3dl3E1 THR 34 HG23 0.43 -0.01 -0.06 -0.04 1.22 1.53 3dl3E1 ALA 35 H 0.10 0.16 0.25 -0.55 8.40 8.35 3dl3E1 ALA 35 HA -0.00 0.10 0.36 -0.75 4.34 4.03 3dl3E1 ALA 35 HB3 0.00 -0.01 0.16 -0.04 1.41 1.53 3dl3E1 VAL 36 H 0.01 0.13 0.13 -0.55 8.24 7.96 3dl3E1 VAL 36 HA 0.04 0.12 0.31 -0.75 4.13 3.84 3dl3E1 VAL 36 HB 0.01 -0.02 0.03 -0.04 2.12 2.09 3dl3E1 VAL 36 HG13 0.03 0.01 -0.02 -0.04 0.97 0.95 3dl3E1 VAL 36 HG23 0.01 0.00 0.09 -0.04 0.95 1.01 3dl3E1 ASP 37 H 0.04 0.07 -0.19 -0.55 8.40 7.77 3dl3E1 ASP 37 HA 0.13 0.28 0.87 -0.75 4.63 5.16 3dl3E1 ASP 37 HB2 -0.07 -0.01 0.06 -0.04 2.71 2.65 3dl3E1 ASP 37 HB3 -0.26 -0.18 0.27 -0.04 2.70 2.49 3dl3E1 VAL 38 H 0.18 0.42 -0.22 -0.55 8.24 8.07 3dl3E1 VAL 38 HA 0.45 0.47 1.20 -0.75 4.13 5.50 3dl3E1 VAL 38 HB 0.23 -0.12 0.05 -0.04 2.12 2.24 3dl3E1 VAL 38 HG13 0.47 0.02 -0.19 -0.04 0.97 1.22 3dl3E1 VAL 38 HG23 0.11 -0.03 -0.21 -0.04 0.95 0.78 3dl3E1 PHE 39 H 0.78 0.71 0.35 -0.55 8.34 9.62 3dl3E1 PHE 39 HA 0.18 0.28 0.90 -0.75 4.62 5.22 3dl3E1 PHE 39 HB2 0.08 -0.03 0.01 -0.04 3.15 3.18 3dl3E1 PHE 39 HB3 0.03 -0.05 0.02 -0.04 3.06 3.01 3dl3E1 PHE 39 HD2 -0.66 0.03 -0.10 -0.04 7.28 6.51 3dl3E1 PHE 39 HE2 -0.28 -0.02 -0.26 -0.04 7.38 6.77 3dl3E1 PHE 39 HZ -0.19 -0.03 -0.17 -0.04 7.32 6.88 3dl3E1 GLY 40 H 0.32 0.57 0.27 -0.55 8.43 9.04 3dl3E1 GLY 40 HA2 0.13 0.19 0.81 -0.51 4.01 4.63 3dl3E1 GLY 40 HA3 0.20 0.01 0.33 -0.51 4.01 4.04 3dl3E1 GLN 41 H 0.02 0.55 0.33 -0.55 8.47 8.83 3dl3E1 GLN 41 HA 0.06 0.32 1.10 -0.75 4.36 5.09 3dl3E1 GLN 41 HB2 0.02 0.01 -0.07 -0.04 2.15 2.07 3dl3E1 GLN 41 HB3 0.20 -0.07 0.24 -0.04 2.02 2.35 3dl3E1 GLN 41 HG2 -0.17 -0.05 -0.25 -0.04 2.40 1.89 3dl3E1 GLN 41 HG3 -0.36 0.10 -0.09 -0.04 2.39 2.00 3dl3E1 GLN 41 HE21 -0.85 -0.01 -0.09 -0.04 6.97 5.97 3dl3E1 GLN 41 HE22 -2.02 0.03 -0.13 -0.04 7.69 5.53 3dl3E1 ILE 42 H 0.11 0.37 0.07 -0.55 8.25 8.24 3dl3E1 ILE 42 HA 0.17 0.20 0.82 -0.75 4.18 4.62 3dl3E1 ILE 42 HB 0.13 -0.08 0.11 -0.04 1.89 2.00 3dl3E1 ILE 42 HG12 0.23 0.02 -0.17 -0.04 1.49 1.52 3dl3E1 ILE 42 HG13 0.16 -0.09 -0.22 -0.04 1.21 1.02 3dl3E1 ILE 42 HG23 0.17 0.01 -0.24 -0.04 0.93 0.83 3dl3E1 ILE 42 HD13 0.30 0.01 -0.18 -0.04 0.88 0.96 3dl3E1 CYS 43 H 0.15 0.50 0.36 -0.55 8.50 8.97 3dl3E1 CYS 43 HA 0.21 0.17 0.90 -0.75 4.58 5.10 3dl3E1 CYS 43 HB2 0.12 -0.05 0.12 -0.04 2.97 3.12 3dl3E1 CYS 43 HB3 0.14 0.04 -0.02 -0.04 2.97 3.09 3dl3E1 VAL 44 H 0.15 0.70 0.25 -0.55 8.24 8.80 3dl3E1 VAL 44 HA 0.23 0.24 0.82 -0.75 4.13 4.66 3dl3E1 VAL 44 HB 0.07 0.14 -0.36 -0.04 2.12 1.93 3dl3E1 VAL 44 HG13 0.08 0.01 -0.60 -0.04 0.97 0.42 3dl3E1 VAL 44 HG23 0.08 0.01 -0.30 -0.04 0.95 0.70 3dl3E1 GLU 46 HA 0.01 -0.09 0.37 -0.75 4.29 3.82 3dl3E1 GLU 46 HB2 -0.03 0.01 0.13 -0.04 2.09 2.16 3dl3E1 GLU 46 HB3 -0.00 0.03 0.08 -0.04 1.99 2.06 3dl3E1 GLU 46 HG2 -0.06 0.00 0.11 -0.04 2.34 2.35 3dl3E1 GLU 46 HG3 -0.05 0.00 0.06 -0.04 2.34 2.31 3dl3E1 GLY 47 H 0.02 0.04 0.10 -0.55 8.43 8.04 3dl3E1 GLY 47 HA2 0.02 -0.04 0.21 -0.51 4.01 3.70 3dl3E1 GLY 47 HA3 0.04 -0.01 0.18 -0.51 4.01 3.71 3dl3E1 VAL 48 H 0.03 0.05 0.19 -0.55 8.24 7.96 3dl3E1 VAL 48 HA 0.01 0.42 0.97 -0.75 4.13 4.78 3dl3E1 VAL 48 HB 0.02 -0.11 0.04 -0.04 2.12 2.02 3dl3E1 VAL 48 HG13 0.00 0.01 -0.28 -0.04 0.97 0.67 3dl3E1 VAL 48 HG23 0.01 -0.02 -0.24 -0.04 0.95 0.66 3dl3E1 VAL 49 H -0.01 0.70 0.25 -0.55 8.24 8.64 3dl3E1 VAL 49 HA -0.05 0.28 1.05 -0.75 4.13 4.66 3dl3E1 VAL 49 HB -0.07 0.00 0.04 -0.04 2.12 2.05 3dl3E1 VAL 49 HG13 -0.23 0.00 -0.27 -0.04 0.97 0.44 3dl3E1 VAL 49 HG23 -0.21 -0.01 -0.26 -0.04 0.95 0.43 3dl3E1 THR 50 H 0.02 0.58 0.28 -0.55 8.28 8.62 3dl3E1 THR 50 HA -0.04 0.19 1.10 -0.75 4.39 4.89 3dl3E1 THR 50 HB -0.17 0.04 -0.03 -0.04 4.32 4.12 3dl3E1 THR 50 HG23 0.01 -0.01 -0.13 -0.04 1.22 1.06 3dl3E1 TYR 51 H 0.00 0.88 0.42 -0.55 8.29 9.04 3dl3E1 TYR 51 HA 0.02 0.20 0.86 -0.75 4.56 4.90 3dl3E1 TYR 51 HB2 -0.04 -0.02 -0.01 -0.04 3.06 2.94 3dl3E1 TYR 51 HB3 -0.10 -0.06 0.17 -0.04 2.98 2.94 3dl3E1 TYR 51 HD2 -0.03 -0.07 -0.33 -0.04 7.15 6.67 3dl3E1 TYR 51 HE2 -0.15 -0.05 -0.20 -0.04 6.85 6.41 3dl3E1 TYR 52 H -0.22 0.73 0.42 -0.55 8.29 8.67 3dl3E1 TYR 52 HA -0.14 0.27 1.09 -0.75 4.56 5.02 3dl3E1 TYR 52 HB2 -0.17 0.05 0.12 -0.04 3.06 3.02 3dl3E1 TYR 52 HB3 -0.37 -0.01 0.02 -0.04 2.98 2.58 3dl3E1 TYR 52 HD2 -0.04 0.08 -0.11 -0.04 7.15 7.04 3dl3E1 TYR 52 HE2 0.02 -0.04 -0.09 -0.04 6.85 6.70 3dl3E1 GLY 53 H -0.20 0.52 0.38 -0.55 8.43 8.58 3dl3E1 GLY 53 HA2 -0.38 0.32 1.14 -0.51 4.01 4.58 3dl3E1 GLY 53 HA3 0.15 -0.00 0.33 -0.51 4.01 3.98 3dl3E1 PHE 54 H -0.37 0.81 0.29 -0.55 8.34 8.52 3dl3E1 PHE 54 HA 0.04 0.03 0.93 -0.75 4.62 4.86 3dl3E1 PHE 54 HB2 -0.02 0.07 -0.07 -0.04 3.15 3.10 3dl3E1 PHE 54 HB3 0.02 -0.12 -0.01 -0.04 3.06 2.91 3dl3E1 PHE 54 HD2 -0.09 -0.04 -0.59 -0.04 7.28 6.53 3dl3E1 PHE 54 HE2 -0.28 0.04 -0.33 -0.04 7.38 6.76 3dl3E1 PHE 54 HZ -0.22 0.00 -0.19 -0.04 7.32 6.88 3dl3E1 ALA 55 H 0.20 0.16 0.15 -0.55 8.40 8.36 3dl3E1 ALA 55 HA 0.24 0.10 0.43 -0.75 4.34 4.35 3dl3E1 ALA 55 HB3 0.12 -0.00 0.09 -0.04 1.41 1.58 3dl3E1 ASN 56 H 0.14 0.15 -0.14 -0.55 8.53 8.13 3dl3E1 ASN 56 HA 0.20 0.21 0.40 -0.75 4.76 4.82 3dl3E1 ASN 56 HB2 0.01 -0.10 0.18 -0.04 2.88 2.93 3dl3E1 ASN 56 HB3 0.09 0.25 0.01 -0.04 2.79 3.10 3dl3E1 ASN 56 HD21 0.02 0.02 -0.13 -0.04 7.03 6.90 3dl3E1 ASN 56 HD22 0.05 0.12 -0.18 -0.04 7.74 7.69 3dl3E1 SER 57 H -0.27 0.19 0.12 -0.55 8.46 7.96 3dl3E1 SER 57 HA -1.16 0.16 0.34 -0.75 4.49 3.08 3dl3E1 SER 57 HB2 -1.12 0.08 0.04 -0.04 3.95 2.92 3dl3E1 SER 57 HB3 -1.55 0.03 0.07 -0.04 3.93 2.44 3dl3E1 GLU 58 H -0.19 -0.03 -0.38 -0.55 8.60 7.45 3dl3E1 GLU 58 HA -0.24 0.27 0.75 -0.75 4.29 4.32 3dl3E1 GLU 58 HB2 -0.09 -0.03 -0.04 -0.04 2.09 1.90 3dl3E1 GLU 58 HB3 -0.12 0.02 0.10 -0.04 1.99 1.96 3dl3E1 GLU 58 HG2 -0.15 -0.09 -0.07 -0.04 2.34 1.98 3dl3E1 GLU 58 HG3 -0.10 0.01 -0.03 -0.04 2.34 2.18 3dl3E1 ALA 59 H -0.10 0.36 -0.34 -0.55 8.40 7.78 3dl3E1 ALA 59 HA -0.01 0.05 0.59 -0.75 4.34 4.22 3dl3E1 ALA 59 HB3 0.15 0.03 0.04 -0.04 1.41 1.59 3dl3E1 THR 60 H 0.02 0.02 0.18 -0.55 8.28 7.95 3dl3E1 THR 60 HA -0.11 0.25 0.80 -0.75 4.39 4.58 3dl3E1 THR 60 HB -0.08 0.04 -0.01 -0.04 4.32 4.23 3dl3E1 THR 60 HG23 0.00 -0.01 0.02 -0.04 1.22 1.20 3dl3E1 GLU 61 H 0.11 -0.04 0.10 -0.55 8.60 8.23 3dl3E1 GLU 61 HA 0.17 0.22 0.81 -0.75 4.29 4.74 3dl3E1 GLU 61 HB2 0.07 -0.04 0.05 -0.04 2.09 2.13 3dl3E1 GLU 61 HB3 0.09 -0.08 0.17 -0.04 1.99 2.13 3dl3E1 GLU 61 HG2 0.07 -0.06 -0.01 -0.04 2.34 2.30 3dl3E1 GLU 61 HG3 0.10 0.28 -0.15 -0.04 2.34 2.53 3dl3E1 PRO 62 HA -0.01 0.09 0.50 -0.51 4.44 4.51 3dl3E1 PRO 62 HB2 -0.04 0.02 0.10 -0.04 2.28 2.32 3dl3E1 PRO 62 HB3 -0.33 0.01 0.05 -0.04 2.02 1.71 3dl3E1 PRO 62 HG2 0.15 -0.01 -0.00 -0.04 2.03 2.13 3dl3E1 PRO 62 HG3 0.30 0.03 0.03 -0.04 2.03 2.35 3dl3E1 PRO 62 HD2 0.17 0.03 0.23 -0.04 3.68 4.07 3dl3E1 PRO 62 HD3 0.36 0.23 0.13 -0.04 3.65 4.33 3dl3E1 GLU 63 H -0.01 0.47 0.34 -0.55 8.60 8.85 3dl3E1 GLU 63 HA 0.06 0.18 0.87 -0.75 4.29 4.64 3dl3E1 GLU 63 HB2 0.08 -0.01 0.11 -0.04 2.09 2.23 3dl3E1 GLU 63 HB3 0.10 -0.04 0.06 -0.04 1.99 2.06 3dl3E1 GLU 63 HG2 0.14 -0.05 -0.20 -0.04 2.34 2.20 3dl3E1 GLU 63 HG3 0.15 0.06 -0.31 -0.04 2.34 2.20 3dl3E1 ILE 64 H -0.01 0.22 0.19 -0.55 8.25 8.10 3dl3E1 ILE 64 HA 0.01 0.17 0.66 -0.75 4.18 4.26 3dl3E1 ILE 64 HB 0.05 0.08 -0.12 -0.04 1.89 1.86 3dl3E1 ILE 64 HG12 0.03 -0.01 -0.34 -0.04 1.49 1.12 3dl3E1 ILE 64 HG13 -0.01 0.02 0.05 -0.04 1.21 1.22 3dl3E1 ILE 64 HG23 0.20 -0.02 -0.07 -0.04 0.93 0.99 3dl3E1 ILE 64 HD13 -0.04 0.01 -0.07 -0.04 0.88 0.73 3dl3E1 LYS 65 H -0.04 0.28 0.15 -0.55 8.42 8.25 3dl3E1 LYS 65 HA -0.22 0.47 0.96 -0.75 4.32 4.78 3dl3E1 LYS 65 HB2 -0.14 0.01 -0.10 -0.04 1.87 1.59 3dl3E1 LYS 65 HB3 -0.09 -0.04 0.06 -0.04 1.79 1.67 3dl3E1 LYS 65 HG2 -0.22 -0.06 -0.25 -0.04 1.46 0.89 3dl3E1 LYS 65 HG3 -0.72 0.10 -0.02 -0.04 1.46 0.78 3dl3E1 LYS 65 HD2 -0.04 0.02 -0.07 -0.04 1.69 1.56 3dl3E1 LYS 65 HD3 -0.05 -0.03 -0.07 -0.04 1.68 1.49 3dl3E1 LYS 65 HE2 -0.07 -0.04 -0.11 -0.04 2.99 2.73 3dl3E1 LYS 65 HE3 -0.17 0.01 -0.10 -0.04 2.99 2.68 3dl3E1 VAL 66 H -0.11 0.58 0.30 -0.55 8.24 8.46 3dl3E1 VAL 66 HA -0.08 0.15 0.89 -0.75 4.13 4.34 3dl3E1 VAL 66 HB -0.10 -0.05 0.03 -0.04 2.12 1.96 3dl3E1 VAL 66 HG13 -0.10 0.00 -0.18 -0.04 0.97 0.65 3dl3E1 VAL 66 HG23 -0.10 0.00 -0.25 -0.04 0.95 0.56 3dl3E1 VAL 67 H -0.06 0.20 0.15 -0.55 8.24 7.97 3dl3E1 VAL 67 HA -0.05 0.14 0.89 -0.75 4.13 4.36 3dl3E1 VAL 67 HB -0.03 0.01 -0.06 -0.04 2.12 2.00 3dl3E1 VAL 67 HG13 -0.05 0.00 -0.08 -0.04 0.97 0.80 3dl3E1 VAL 67 HG23 -0.04 -0.00 0.03 -0.04 0.95 0.90 3dl3E1 ILE 68 H -0.02 0.77 0.30 -0.55 8.25 8.75 3dl3E1 ILE 68 HA -0.04 0.14 0.90 -0.75 4.18 4.42 3dl3E1 ILE 68 HB -0.00 -0.05 0.09 -0.04 1.89 1.89 3dl3E1 ILE 68 HG12 -0.05 -0.00 -0.27 -0.04 1.49 1.13 3dl3E1 ILE 68 HG13 -0.02 0.02 -0.20 -0.04 1.21 0.98 3dl3E1 ILE 68 HG23 0.01 0.05 -0.23 -0.04 0.93 0.71 3dl3E1 ILE 68 HD13 0.02 -0.00 -0.11 -0.04 0.88 0.75 3dl3E1 ASN 69 H -0.02 0.15 0.11 -0.55 8.53 8.22 3dl3E1 ASN 69 HA 0.01 0.24 0.88 -0.75 4.76 5.13 3dl3E1 ASN 69 HB2 -0.01 0.04 0.01 -0.04 2.88 2.88 3dl3E1 ASN 69 HB3 -0.00 -0.02 0.11 -0.04 2.79 2.84 3dl3E1 ASN 69 HD21 -0.02 -0.00 -0.11 -0.04 7.03 6.86 3dl3E1 ASN 69 HD22 -0.03 0.03 -0.01 -0.04 7.74 7.70 3dl3E1 ALA 70 H 0.02 0.13 0.11 -0.55 8.40 8.12 3dl3E1 ALA 70 HA 0.05 0.30 0.31 -0.75 4.34 4.24 3dl3E1 ALA 70 HB3 0.02 -0.03 0.17 -0.04 1.41 1.52 3dl3E1 GLY 71 H 0.05 0.56 0.33 -0.55 8.43 8.83 3dl3E1 GLY 71 HA2 0.05 -0.04 0.40 -0.51 4.01 3.91 3dl3E1 GLY 71 HA3 0.02 0.05 0.63 -0.51 4.01 4.20 3dl3E1 GLN 72 H 0.03 0.45 -0.19 -0.55 8.47 8.22 3dl3E1 GLN 72 HA -0.06 0.17 0.97 -0.75 4.36 4.69 3dl3E1 GLN 72 HB2 -0.04 0.02 0.05 -0.04 2.15 2.14 3dl3E1 GLN 72 HB3 -0.14 -0.05 0.15 -0.04 2.02 1.94 3dl3E1 GLN 72 HG2 -0.07 0.01 -0.10 -0.04 2.40 2.20 3dl3E1 GLN 72 HG3 -0.03 0.13 -0.28 -0.04 2.39 2.17 3dl3E1 GLN 72 HE21 -0.05 -0.02 0.01 -0.04 6.97 6.87 3dl3E1 GLN 72 HE22 -0.05 0.01 -0.01 -0.04 7.69 7.59 3dl3E1 PHE 73 H -0.38 0.28 0.22 -0.55 8.34 7.91 3dl3E1 PHE 73 HA -0.02 0.27 0.73 -0.75 4.62 4.84 3dl3E1 PHE 73 HB2 -0.03 0.03 -0.23 -0.04 3.15 2.88 3dl3E1 PHE 73 HB3 -0.02 -0.01 -0.23 -0.04 3.06 2.76 3dl3E1 PHE 73 HD2 -0.14 0.07 -0.38 -0.04 7.28 6.79 3dl3E1 PHE 73 HE2 -0.32 0.00 -0.12 -0.04 7.38 6.91 3dl3E1 PHE 73 HZ -0.30 -0.01 -0.07 -0.04 7.32 6.89 3dl3E1 ALA 74 H 0.14 0.44 0.23 -0.55 8.40 8.67 3dl3E1 ALA 74 HA -0.10 0.15 0.83 -0.75 4.34 4.47 3dl3E1 ALA 74 HB3 -0.15 0.01 0.01 -0.04 1.41 1.23 3dl3E1 THR 75 H -0.09 0.21 0.22 -0.55 8.28 8.08 3dl3E1 THR 75 HA 0.06 0.35 1.14 -0.75 4.39 5.19 3dl3E1 THR 75 HB -0.03 0.03 -0.04 -0.04 4.32 4.23 3dl3E1 THR 75 HG23 -0.06 -0.01 -0.24 -0.04 1.22 0.87 3dl3E1 SER 76 H 0.23 0.71 0.32 -0.55 8.46 9.17 3dl3E1 SER 76 HA 0.01 0.20 0.93 -0.75 4.49 4.87 3dl3E1 SER 76 HB2 0.04 -0.06 -0.10 -0.04 3.95 3.79 3dl3E1 SER 76 HB3 0.10 -0.13 0.13 -0.04 3.93 3.99 3dl3E1 PRO 77 HA -1.44 0.08 0.52 -0.51 4.44 3.09 3dl3E1 PRO 77 HB2 -0.27 0.11 0.04 -0.04 2.28 2.11 3dl3E1 PRO 77 HB3 -0.30 -0.02 0.08 -0.04 2.02 1.74 3dl3E1 PRO 77 HG2 -0.11 0.01 0.03 -0.04 2.03 1.92 3dl3E1 PRO 77 HG3 -0.35 0.03 0.05 -0.04 2.03 1.72 3dl3E1 PRO 77 HD2 0.01 0.10 0.22 -0.04 3.68 3.97 3dl3E1 PRO 77 HD3 -0.09 0.15 0.14 -0.04 3.65 3.82 3dl3E1 PRO 78 HA 0.01 0.13 0.52 -0.51 4.44 4.59 3dl3E1 PRO 78 HB2 0.01 -0.04 0.11 -0.04 2.28 2.32 3dl3E1 PRO 78 HB3 0.08 0.11 -0.03 -0.04 2.02 2.15 3dl3E1 PRO 78 HG2 0.17 -0.03 -0.01 -0.04 2.03 2.11 3dl3E1 PRO 78 HG3 0.12 0.07 -0.27 -0.04 2.03 1.91 3dl3E1 PRO 78 HD2 -0.45 0.06 0.18 -0.04 3.68 3.43 3dl3E1 PRO 78 HD3 -1.46 0.07 0.18 -0.04 3.65 2.40 3dl3E1 GLN 79 H 0.00 0.29 0.19 -0.55 8.47 8.40 3dl3E1 GLN 79 HA -0.15 0.12 0.35 -0.75 4.36 3.93 3dl3E1 GLN 79 HB2 0.05 0.16 0.01 -0.04 2.15 2.34 3dl3E1 GLN 79 HB3 0.03 -0.12 0.13 -0.04 2.02 2.02 3dl3E1 GLN 79 HG2 0.00 0.03 -0.21 -0.04 2.40 2.18 3dl3E1 GLN 79 HG3 0.03 0.02 -0.48 -0.04 2.39 1.92 3dl3E1 GLN 79 HE21 0.05 -0.04 -0.01 -0.04 6.97 6.93 3dl3E1 GLN 79 HE22 0.03 -0.06 -0.08 -0.04 7.69 7.54 3dl3E1 TYR 80 H 0.09 0.39 -0.37 -0.55 8.29 7.85 3dl3E1 TYR 80 HA 0.09 0.04 0.57 -0.75 4.56 4.50 3dl3E1 TYR 80 HB2 -0.01 0.00 -0.04 -0.04 3.06 2.97 3dl3E1 TYR 80 HB3 0.01 0.00 0.09 -0.04 2.98 3.04 3dl3E1 TYR 80 HD2 0.10 -0.03 -0.03 -0.04 7.15 7.15 3dl3E1 TYR 80 HE2 0.13 -0.07 -0.03 -0.04 6.85 6.84 3dl3E1 TRP 81 H 0.03 0.11 0.11 -0.55 7.97 7.68 3dl3E1 TRP 81 HA -0.05 0.22 0.42 -0.75 4.62 4.46 3dl3E1 TRP 81 HB2 -0.03 -0.05 -0.12 -0.04 3.23 2.98 3dl3E1 TRP 81 HB3 0.03 0.06 -0.13 -0.04 3.23 3.14 3dl3E1 TRP 81 HD1 0.02 0.00 -0.02 -0.04 7.22 7.18 3dl3E1 TRP 81 HE1 0.04 -0.03 -0.02 -0.04 10.20 10.15 3dl3E1 TRP 81 HE3 0.04 0.01 -0.39 -0.04 7.59 7.21 3dl3E1 TRP 81 HZ2 0.04 -0.07 -0.09 -0.04 7.44 7.27 3dl3E1 TRP 81 HZ3 0.09 0.38 -0.37 -0.04 7.13 7.19 3dl3E1 TRP 81 HH2 0.05 -0.21 -0.26 -0.04 7.19 6.73 3dl3E1 HIS 82 H -0.21 0.60 0.43 -0.55 8.41 8.69 3dl3E1 HIS 82 HA -0.18 0.00 0.64 -0.75 4.63 4.33 3dl3E1 HIS 82 HB2 -0.80 0.15 0.28 -0.04 3.26 2.84 3dl3E1 HIS 82 HB3 -0.30 -0.06 -0.09 -0.04 3.20 2.70 3dl3E1 HIS 82 HD2 -0.30 -0.04 -0.21 -0.04 6.97 6.38 3dl3E1 HIS 82 HE1 -0.03 -0.17 -0.05 -0.04 7.75 7.45 3dl3E1 ARG 83 H -0.13 0.58 0.41 -0.55 8.46 8.77 3dl3E1 ARG 83 HA 0.14 0.33 0.53 -0.75 4.34 4.59 3dl3E1 ARG 83 HB2 0.13 0.13 -0.26 -0.04 1.90 1.85 3dl3E1 ARG 83 HB3 0.12 -0.05 -0.45 -0.04 1.80 1.38 3dl3E1 ARG 83 HG2 0.17 -0.10 -0.13 -0.04 1.67 1.58 3dl3E1 ARG 83 HG3 0.07 -0.02 -0.40 -0.04 1.67 1.28 3dl3E1 ARG 83 HD2 0.05 0.19 -0.08 -0.04 3.22 3.34 3dl3E1 ARG 83 HD3 0.16 -0.05 -0.12 -0.04 3.22 3.16 3dl3E1 ILE 84 H 0.12 0.55 0.23 -0.55 8.25 8.60 3dl3E1 ILE 84 HA 0.14 0.32 1.13 -0.75 4.18 5.02 3dl3E1 ILE 84 HB -0.04 -0.03 -0.09 -0.04 1.89 1.68 3dl3E1 ILE 84 HG12 0.11 0.18 -0.07 -0.04 1.49 1.67 3dl3E1 ILE 84 HG13 0.01 -0.04 -0.26 -0.04 1.21 0.88 3dl3E1 ILE 84 HG23 0.12 -0.02 -0.27 -0.04 0.93 0.72 3dl3E1 ILE 84 HD13 -0.15 -0.03 -0.22 -0.04 0.88 0.44 3dl3E1 GLU 85 H 0.13 0.53 0.32 -0.55 8.60 9.03 3dl3E1 GLU 85 HA 0.05 0.17 0.91 -0.75 4.29 4.67 3dl3E1 GLU 85 HB2 0.21 -0.06 0.13 -0.04 2.09 2.33 3dl3E1 GLU 85 HB3 0.09 0.03 0.00 -0.04 1.99 2.07 3dl3E1 GLU 85 HG2 0.03 0.07 -0.01 -0.04 2.34 2.39 3dl3E1 GLU 85 HG3 0.08 0.02 -0.20 -0.04 2.34 2.20 3dl3E1 LEU 86 H 0.04 0.19 0.15 -0.55 8.37 8.20 3dl3E1 LEU 86 HA 0.01 0.24 1.07 -0.75 4.35 4.91 3dl3E1 LEU 86 HB2 0.08 0.01 -0.02 -0.04 1.64 1.66 3dl3E1 LEU 86 HB3 0.10 -0.01 0.06 -0.04 1.64 1.74 3dl3E1 LEU 86 HG 0.07 0.03 -0.12 -0.04 1.64 1.58 3dl3E1 LEU 86 HD13 0.31 -0.00 -0.28 -0.04 0.93 0.91 3dl3E1 LEU 86 HD23 -0.16 -0.01 -0.38 -0.04 0.89 0.30 3dl3E1 SER 87 H 0.04 0.21 0.31 -0.55 8.46 8.47 3dl3E1 SER 87 HA 0.04 0.18 0.70 -0.75 4.49 4.65 3dl3E1 SER 87 HB2 0.03 -0.05 0.19 -0.04 3.95 4.08 3dl3E1 SER 87 HB3 0.03 0.16 0.17 -0.04 3.93 4.24 3dl3E1 ASP 88 H 0.03 0.17 0.18 -0.55 8.40 8.24 3dl3E1 ASP 88 HA 0.04 0.13 0.41 -0.75 4.63 4.46 3dl3E1 ASP 88 HB2 0.02 -0.03 0.14 -0.04 2.71 2.80 3dl3E1 ASP 88 HB3 0.02 0.04 0.07 -0.04 2.70 2.80 3dl3E1 ASP 89 H 0.03 -0.05 -0.32 -0.55 8.40 7.52 3dl3E1 ASP 89 HA 0.03 0.28 0.90 -0.75 4.63 5.08 3dl3E1 ASP 89 HB2 0.01 0.05 0.12 -0.04 2.71 2.85 3dl3E1 ASP 89 HB3 0.02 0.01 -0.04 -0.04 2.70 2.65 3dl3E1 ALA 90 H 0.07 0.29 -0.24 -0.55 8.40 7.97 3dl3E1 ALA 90 HA 0.08 0.25 0.33 -0.75 4.34 4.24 3dl3E1 ALA 90 HB3 0.12 -0.03 0.07 -0.04 1.41 1.52 3dl3E1 GLN 91 H 0.13 0.78 0.22 -0.55 8.47 9.06 3dl3E1 GLN 91 HA 0.13 0.33 0.88 -0.75 4.36 4.94 3dl3E1 GLN 91 HB2 -0.04 -0.02 -0.02 -0.04 2.15 2.01 3dl3E1 GLN 91 HB3 -0.06 0.06 0.21 -0.04 2.02 2.19 3dl3E1 GLN 91 HG2 -0.36 -0.01 -0.17 -0.04 2.40 1.82 3dl3E1 GLN 91 HG3 -0.20 0.02 0.01 -0.04 2.39 2.18 3dl3E1 GLN 91 HE21 -0.71 -0.04 -0.03 -0.04 6.97 6.15 3dl3E1 GLN 91 HE22 -2.28 -0.01 -0.06 -0.04 7.69 5.30 3dl3E1 PHE 92 H 0.17 0.30 0.21 -0.55 8.34 8.46 3dl3E1 PHE 92 HA 0.19 0.28 1.05 -0.75 4.62 5.38 3dl3E1 PHE 92 HB2 0.14 0.13 -0.00 -0.04 3.15 3.38 3dl3E1 PHE 92 HB3 0.12 -0.05 -0.23 -0.04 3.06 2.86 3dl3E1 PHE 92 HD2 0.15 0.01 -0.26 -0.04 7.28 7.14 3dl3E1 PHE 92 HE2 0.15 -0.02 -0.25 -0.04 7.38 7.22 3dl3E1 PHE 92 HZ 0.03 -0.00 -0.18 -0.04 7.32 7.13 3dl3E1 ASN 93 H 0.30 0.60 0.34 -0.55 8.53 9.22 3dl3E1 ASN 93 HA -0.20 0.16 0.53 -0.75 4.76 4.50 3dl3E1 ASN 93 HB2 -0.32 0.15 -0.24 -0.04 2.88 2.42 3dl3E1 ASN 93 HB3 -0.13 -0.06 -0.31 -0.04 2.79 2.25 3dl3E1 ASN 93 HD21 -0.15 -0.08 -0.26 -0.04 7.03 6.49 3dl3E1 ASN 93 HD22 -0.22 0.28 -0.14 -0.04 7.74 7.62 3dl3E1 ILE 94 H -0.05 0.20 0.14 -0.55 8.25 7.99 3dl3E1 ILE 94 HA 0.00 0.37 1.17 -0.75 4.18 4.96 3dl3E1 ILE 94 HB -0.08 -0.05 0.03 -0.04 1.89 1.75 3dl3E1 ILE 94 HG12 0.29 0.07 -0.30 -0.04 1.49 1.50 3dl3E1 ILE 94 HG13 0.31 -0.08 -0.34 -0.04 1.21 1.06 3dl3E1 ILE 94 HG23 -0.43 0.01 -0.25 -0.04 0.93 0.21 3dl3E1 ILE 94 HD13 0.30 0.01 -0.15 -0.04 0.88 1.00 3dl3E1 ASN 95 H -0.11 0.59 0.36 -0.55 8.53 8.82 3dl3E1 ASN 95 HA -0.18 0.16 1.06 -0.75 4.76 5.05 3dl3E1 ASN 95 HB2 0.08 0.01 0.19 -0.04 2.88 3.12 3dl3E1 ASN 95 HB3 -0.33 -0.00 -0.00 -0.04 2.79 2.42 3dl3E1 ASN 95 HD21 -0.08 0.01 -0.07 -0.04 7.03 6.84 3dl3E1 ASN 95 HD22 0.01 -0.00 -0.03 -0.04 7.74 7.67 3dl3E1 PHE 96 H 0.00 0.76 0.40 -0.55 8.34 8.96 3dl3E1 PHE 96 HA 0.26 0.21 0.93 -0.75 4.62 5.26 3dl3E1 PHE 96 HB2 0.05 -0.02 0.24 -0.04 3.15 3.39 3dl3E1 PHE 96 HB3 0.15 -0.00 -0.02 -0.04 3.06 3.14 3dl3E1 PHE 96 HD2 0.14 0.02 -0.17 -0.04 7.28 7.22 3dl3E1 PHE 96 HE2 0.14 -0.00 -0.12 -0.04 7.38 7.36 3dl3E1 PHE 96 HZ 0.01 0.02 -0.11 -0.04 7.32 7.20 3dl3E1 TRP 97 H 0.68 0.77 0.35 -0.55 7.97 9.22 3dl3E1 TRP 97 HA 0.22 0.21 1.05 -0.75 4.62 5.35 3dl3E1 TRP 97 HB2 0.36 -0.01 0.08 -0.04 3.23 3.62 3dl3E1 TRP 97 HB3 0.41 -0.00 -0.11 -0.04 3.23 3.48 3dl3E1 TRP 97 HD1 0.02 0.22 -0.15 -0.04 7.22 7.27 3dl3E1 TRP 97 HE1 -0.16 -0.00 -0.11 -0.04 10.20 9.89 3dl3E1 TRP 97 HE3 0.17 -0.02 -0.63 -0.04 7.59 7.07 3dl3E1 TRP 97 HZ2 -0.14 -0.00 -0.08 -0.04 7.44 7.17 3dl3E1 TRP 97 HZ3 0.04 0.18 -0.11 -0.04 7.13 7.20 3dl3E1 TRP 97 HH2 -0.04 0.01 -0.06 -0.04 7.19 7.05 3dl3E1 SER 98 H 0.38 0.69 0.42 -0.55 8.46 9.41 3dl3E1 SER 98 HA 0.05 0.28 1.02 -0.75 4.49 5.09 3dl3E1 SER 98 HB2 0.09 -0.05 -0.11 -0.04 3.95 3.85 3dl3E1 SER 98 HB3 -0.00 0.07 0.07 -0.04 3.93 4.02 3dl3E1 ASP 99 H -1.11 0.32 0.27 -0.55 8.40 7.34 3dl3E1 ASP 99 HA -1.14 0.08 0.48 -0.75 4.63 3.29 3dl3E1 ASP 99 HB2 -1.68 0.03 0.15 -0.04 2.71 1.16 3dl3E1 ASP 99 HB3 -0.54 -0.00 0.02 -0.04 2.70 2.13 3dl3E1 GLN 100 H -0.30 0.11 0.01 -0.55 8.47 7.74 3dl3E1 GLN 100 HA -0.12 0.21 0.78 -0.75 4.36 4.48 3dl3E1 GLN 100 HB2 -0.11 -0.00 -0.06 -0.04 2.15 1.93 3dl3E1 GLN 100 HB3 -0.08 -0.02 0.10 -0.04 2.02 1.98 3dl3E1 GLN 100 HG2 -0.09 0.05 -0.06 -0.04 2.40 2.25 3dl3E1 GLN 100 HG3 -0.19 -0.09 -0.64 -0.04 2.39 1.43 3dl3E1 GLN 100 HE21 -0.04 -0.01 -0.03 -0.04 6.97 6.85 3dl3E1 GLN 100 HE22 -0.05 0.02 -0.03 -0.04 7.69 7.58 3dl3E1 ASP 101 H -0.06 0.13 0.11 -0.55 8.40 8.03 3dl3E1 ASP 101 HA -0.04 0.07 0.49 -0.75 4.63 4.40 3dl3E1 ASP 101 HB2 -0.03 0.05 0.13 -0.04 2.71 2.81 3dl3E1 ASP 101 HB3 -0.03 0.02 0.14 -0.04 2.70 2.79 3dl3E1 LYS 102 H -0.02 0.17 0.18 -0.55 8.42 8.19 3dl3E1 LYS 102 HA -0.03 0.20 0.78 -0.75 4.32 4.52 3dl3E1 LYS 102 HB2 -0.01 0.01 -0.01 -0.04 1.87 1.83 3dl3E1 LYS 102 HB3 -0.02 0.03 0.05 -0.04 1.79 1.81 3dl3E1 LYS 102 HG2 -0.03 0.19 -0.24 -0.04 1.46 1.33 3dl3E1 LYS 102 HG3 0.02 0.00 -0.12 -0.04 1.46 1.32 3dl3E1 LYS 102 HD2 -0.03 0.09 -0.18 -0.04 1.69 1.52 3dl3E1 LYS 102 HD3 -0.04 -0.07 -0.16 -0.04 1.68 1.37 3dl3E1 LYS 102 HE2 0.00 0.04 -0.09 -0.04 2.99 2.90 3dl3E1 LYS 102 HE3 -0.02 0.00 -0.05 -0.04 2.99 2.88 3dl3E1 SER 103 H -0.02 0.03 -0.06 -0.55 8.46 7.86 3dl3E1 SER 103 HA -0.02 0.09 0.45 -0.75 4.49 4.26 3dl3E1 SER 103 HB2 -0.02 -0.01 0.17 -0.04 3.95 4.05 3dl3E1 SER 103 HB3 -0.02 0.05 0.07 -0.04 3.93 3.99 3dl3E1 GLY 104 H -0.02 0.27 0.32 -0.55 8.43 8.46 3dl3E1 GLY 104 HA2 -0.02 -0.03 0.36 -0.51 4.01 3.81 3dl3E1 GLY 104 HA3 -0.02 0.15 0.82 -0.51 4.01 4.45 3dl3E1 LYS 105 H -0.03 0.48 -0.11 -0.55 8.42 8.20 3dl3E1 LYS 105 HA -0.04 0.12 0.73 -0.75 4.32 4.38 3dl3E1 LYS 105 HB2 -0.03 0.04 0.08 -0.04 1.87 1.91 3dl3E1 LYS 105 HB3 -0.04 -0.11 0.14 -0.04 1.79 1.75 3dl3E1 LYS 105 HG2 -0.03 0.00 -0.07 -0.04 1.46 1.32 3dl3E1 LYS 105 HG3 -0.03 -0.02 -0.22 -0.04 1.46 1.15 3dl3E1 LYS 105 HD2 -0.02 -0.00 -0.05 -0.04 1.69 1.57 3dl3E1 LYS 105 HD3 -0.03 0.06 -0.00 -0.04 1.68 1.66 3dl3E1 LYS 105 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.93 3dl3E1 LYS 105 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 3dl3E1 LYS 106 H -0.07 0.04 0.08 -0.55 8.42 7.92 3dl3E1 LYS 106 HA -0.12 0.25 0.68 -0.75 4.32 4.37 3dl3E1 LYS 106 HB2 -0.25 0.22 0.13 -0.04 1.87 1.93 3dl3E1 LYS 106 HB3 -0.14 -0.02 0.04 -0.04 1.79 1.63 3dl3E1 LYS 106 HG2 -0.08 -0.11 0.06 -0.04 1.46 1.29 3dl3E1 LYS 106 HG3 -0.10 -0.03 -0.26 -0.04 1.46 1.03 3dl3E1 LYS 106 HD2 -0.17 0.24 -0.06 -0.04 1.69 1.66 3dl3E1 LYS 106 HD3 -0.11 -0.03 -0.00 -0.04 1.68 1.50 3dl3E1 LYS 106 HE2 -0.04 -0.05 -0.02 -0.04 2.99 2.83 3dl3E1 LYS 106 HE3 -0.05 -0.04 -0.12 -0.04 2.99 2.74 3dl3E1 PHE 108 HA -0.05 -0.10 0.31 -0.75 4.62 4.03 3dl3E1 PHE 108 HB2 0.05 0.26 0.15 -0.04 3.15 3.57 3dl3E1 PHE 108 HB3 0.06 -0.12 0.09 -0.04 3.06 3.04 3dl3E1 PHE 108 HD2 -0.12 0.10 -0.11 -0.04 7.28 7.11 3dl3E1 PHE 108 HE2 -0.04 -0.02 -0.07 -0.04 7.38 7.21 3dl3E1 PHE 108 HZ -0.01 -0.02 -0.04 -0.04 7.32 7.21 3dl3E1 ASN 109 H 0.02 0.39 0.18 -0.55 8.53 8.58 3dl3E1 ASN 109 HA -0.06 0.14 0.81 -0.75 4.76 4.89 3dl3E1 ASN 109 HB2 -0.15 0.03 -0.03 -0.04 2.88 2.69 3dl3E1 ASN 109 HB3 0.16 -0.15 0.12 -0.04 2.79 2.87 3dl3E1 ASN 109 HD21 -0.04 -0.05 -0.20 -0.04 7.03 6.70 3dl3E1 ASN 109 HD22 -0.07 0.01 -0.36 -0.04 7.74 7.27 3dl3E1 THR 110 H 0.22 -0.16 0.20 -0.55 8.28 7.98 3dl3E1 THR 110 HA 0.44 0.28 0.81 -0.75 4.39 5.17 3dl3E1 THR 110 HB 0.27 0.07 -0.24 -0.04 4.32 4.38 3dl3E1 THR 110 HG23 0.11 -0.04 -0.12 -0.04 1.22 1.13 3dl3E1 LYS 111 H 0.23 -0.18 0.11 -0.55 8.42 8.03 3dl3E1 LYS 111 HA 0.07 0.11 0.17 -0.75 4.32 3.92 3dl3E1 LYS 111 HB2 0.02 0.05 0.08 -0.04 1.87 1.98 3dl3E1 LYS 111 HB3 0.07 -0.01 0.10 -0.04 1.79 1.91 3dl3E1 LYS 111 HG2 0.22 -0.10 0.07 -0.04 1.46 1.61 3dl3E1 LYS 111 HG3 0.10 0.06 0.00 -0.04 1.46 1.59 3dl3E1 LYS 111 HD2 0.09 0.00 0.01 -0.04 1.69 1.76 3dl3E1 LYS 111 HD3 0.03 0.02 0.02 -0.04 1.68 1.71 3dl3E1 LYS 111 HE2 0.04 0.01 0.04 -0.04 2.99 3.04 3dl3E1 LYS 111 HE3 0.07 -0.02 0.04 -0.04 2.99 3.03