============================================================================= 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. TRP 6 1.040 -27.950 11.160 11.884 -99.200 -91.000 TRP6 6 1.020 -25.899 12.220 11.391 -99.200 -91.000 PHE 14 1.000 -12.134 -6.618 10.911 -99.200 -91.000 PHE 15 1.000 -8.914 0.584 6.340 -99.200 -91.000 HIS 27 0.900 -3.239 17.247 11.626 -99.200 -91.000 HIS 28 0.900 -8.216 11.034 9.415 -99.200 -91.000 PHE 35 1.000 -21.862 12.095 15.095 -99.200 -91.000 TYR 46 0.840 -9.942 10.535 17.799 -99.200 -91.000 TYR 47 0.840 -1.955 10.912 19.075 -99.200 -91.000 PHE 49 1.000 -4.084 16.866 15.736 -99.200 -91.000 PHE 68 1.000 -18.823 2.232 20.084 -99.200 -91.000 TYR 75 0.840 -12.308 16.924 17.080 -99.200 -91.000 TRP 76 1.040 -9.966 19.381 10.487 -99.200 -91.000 TRP6 76 1.020 -9.036 18.831 8.380 -99.200 -91.000 HIS 77 0.900 -10.330 11.893 13.080 -99.200 -91.000 PHE 87 1.000 -8.090 0.935 12.186 -99.200 -91.000 PHE 91 1.000 -16.135 6.793 7.316 -99.200 -91.000 TRP 92 1.040 -22.596 5.024 12.681 -99.200 -91.000 TRP6 92 1.020 -24.547 3.775 13.192 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dl3H1 ARG 5 HA -0.21 -0.04 0.10 -0.75 4.34 3.43 3dl3H1 ARG 5 HB2 -0.12 -0.01 0.01 -0.04 1.90 1.74 3dl3H1 ARG 5 HB3 -0.21 -0.02 -0.09 -0.04 1.80 1.44 3dl3H1 ARG 5 HG2 -0.07 -0.01 -0.06 -0.04 1.67 1.48 3dl3H1 ARG 5 HG3 -0.07 -0.02 0.01 -0.04 1.67 1.56 3dl3H1 ARG 5 HD2 0.03 0.01 -0.02 -0.04 3.22 3.19 3dl3H1 ARG 5 HD3 0.34 -0.00 -0.08 -0.04 3.22 3.44 3dl3H1 ILE 6 H -0.69 0.17 -0.01 -0.55 8.25 7.17 3dl3H1 ILE 6 HA -1.22 0.03 0.35 -0.75 4.18 2.58 3dl3H1 ILE 6 HB -0.76 0.00 0.05 -0.04 1.89 1.14 3dl3H1 ILE 6 HG12 -1.80 -0.03 -0.07 -0.04 1.49 -0.45 3dl3H1 ILE 6 HG13 -0.97 0.03 0.01 -0.04 1.21 0.24 3dl3H1 ILE 6 HG23 -0.53 0.02 -0.16 -0.04 0.93 0.22 3dl3H1 ILE 6 HD13 -0.84 -0.01 -0.12 -0.04 0.88 -0.13 3dl3H1 PRO 7 HA -0.23 0.03 0.39 -0.51 4.44 4.12 3dl3H1 PRO 7 HB2 -0.16 -0.13 -0.01 -0.04 2.28 1.95 3dl3H1 PRO 7 HB3 -0.26 0.07 0.12 -0.04 2.02 1.90 3dl3H1 PRO 7 HG2 -2.08 -0.04 0.01 -0.04 2.03 -0.12 3dl3H1 PRO 7 HG3 -1.18 0.05 0.04 -0.04 2.03 0.90 3dl3H1 PRO 7 HD2 -1.09 0.01 0.19 -0.04 3.68 2.75 3dl3H1 PRO 7 HD3 -0.58 0.31 0.24 -0.04 3.65 3.58 3dl3H1 LYS 8 H -0.08 0.11 0.15 -0.55 8.42 8.06 3dl3H1 LYS 8 HA -0.03 0.15 0.37 -0.75 4.32 4.05 3dl3H1 LYS 8 HB2 0.02 -0.04 0.05 -0.04 1.87 1.85 3dl3H1 LYS 8 HB3 0.01 0.03 0.07 -0.04 1.79 1.85 3dl3H1 LYS 8 HG2 -0.03 0.01 0.05 -0.04 1.46 1.45 3dl3H1 LYS 8 HG3 -0.07 0.06 0.09 -0.04 1.46 1.50 3dl3H1 LYS 8 HD2 -0.04 0.03 0.04 -0.04 1.69 1.67 3dl3H1 LYS 8 HD3 -0.04 -0.07 0.11 -0.04 1.68 1.63 3dl3H1 LYS 8 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 3dl3H1 LYS 8 HE3 -0.01 0.01 0.01 -0.04 2.99 2.97 3dl3H1 ASN 9 H 0.12 -0.01 -0.31 -0.55 8.53 7.79 3dl3H1 ASN 9 HA 0.16 0.14 0.49 -0.75 4.76 4.79 3dl3H1 ASN 9 HB2 0.19 0.00 0.09 -0.04 2.88 3.12 3dl3H1 ASN 9 HB3 0.13 -0.03 0.04 -0.04 2.79 2.90 3dl3H1 ASN 9 HD21 0.44 -0.00 -0.07 -0.04 7.03 7.35 3dl3H1 ASN 9 HD22 0.30 0.00 -0.09 -0.04 7.74 7.91 3dl3H1 TRP 10 H 0.42 0.47 -0.43 -0.55 7.97 7.88 3dl3H1 TRP 10 HA 0.16 0.11 0.73 -0.75 4.62 4.87 3dl3H1 TRP 10 HB2 0.11 0.19 -0.03 -0.04 3.23 3.46 3dl3H1 TRP 10 HB3 0.36 -0.07 -0.11 -0.04 3.23 3.37 3dl3H1 TRP 10 HD1 0.09 -0.16 -0.41 -0.04 7.22 6.70 3dl3H1 TRP 10 HE1 0.09 -0.02 -0.09 -0.04 10.20 10.15 3dl3H1 TRP 10 HE3 0.43 -0.06 -0.37 -0.04 7.59 7.55 3dl3H1 TRP 10 HZ2 0.11 -0.01 -0.02 -0.04 7.44 7.47 3dl3H1 TRP 10 HZ3 0.32 -0.07 -0.29 -0.04 7.13 7.05 3dl3H1 TRP 10 HH2 0.07 -0.07 -0.11 -0.04 7.19 7.04 3dl3H1 THR 11 H 0.17 0.49 0.37 -0.55 8.28 8.76 3dl3H1 THR 11 HA 0.23 0.18 0.91 -0.75 4.39 4.96 3dl3H1 THR 11 HB 0.07 0.05 -0.05 -0.04 4.32 4.36 3dl3H1 THR 11 HG23 -0.02 -0.01 0.03 -0.04 1.22 1.18 3dl3H1 ILE 12 H -0.60 0.15 0.11 -0.55 8.25 7.36 3dl3H1 ILE 12 HA -0.68 0.13 0.54 -0.75 4.18 3.41 3dl3H1 ILE 12 HB -0.53 -0.00 0.12 -0.04 1.89 1.43 3dl3H1 ILE 12 HG12 -2.37 0.01 -0.15 -0.04 1.49 -1.06 3dl3H1 ILE 12 HG13 -2.52 -0.01 0.00 -0.04 1.21 -1.35 3dl3H1 ILE 12 HG23 -0.37 -0.00 -0.23 -0.04 0.93 0.29 3dl3H1 ILE 12 HD13 -0.47 0.00 -0.04 -0.04 0.88 0.33 3dl3H1 GLN 13 H -0.11 0.53 0.46 -0.55 8.47 8.80 3dl3H1 GLN 13 HA -0.10 0.11 0.64 -0.75 4.36 4.26 3dl3H1 GLN 13 HB2 -0.02 0.02 0.04 -0.04 2.15 2.15 3dl3H1 GLN 13 HB3 -0.06 -0.04 0.07 -0.04 2.02 1.95 3dl3H1 GLN 13 HG2 -0.07 0.08 0.06 -0.04 2.40 2.44 3dl3H1 GLN 13 HG3 -0.09 -0.08 -0.04 -0.04 2.39 2.13 3dl3H1 GLN 13 HE21 -0.09 -0.02 -0.11 -0.04 6.97 6.70 3dl3H1 GLN 13 HE22 -0.13 0.07 -0.19 -0.04 7.69 7.39 3dl3H1 ARG 14 H -0.05 0.28 0.12 -0.55 8.46 8.26 3dl3H1 ARG 14 HA -0.04 0.09 0.48 -0.75 4.34 4.11 3dl3H1 ARG 14 HB2 0.02 -0.09 -0.25 -0.04 1.90 1.54 3dl3H1 ARG 14 HB3 0.09 0.00 -0.11 -0.04 1.80 1.74 3dl3H1 ARG 14 HG2 -0.02 -0.01 0.12 -0.04 1.67 1.72 3dl3H1 ARG 14 HG3 -0.03 0.26 0.20 -0.04 1.67 2.06 3dl3H1 ARG 14 HD2 -0.06 -0.05 -0.06 -0.04 3.22 3.01 3dl3H1 ARG 14 HD3 -0.03 -0.01 -0.03 -0.04 3.22 3.11 3dl3H1 SER 15 H -0.05 0.24 0.17 -0.55 8.46 8.28 3dl3H1 SER 15 HA -0.04 0.22 1.18 -0.75 4.49 5.09 3dl3H1 SER 15 HB2 -0.12 -0.04 0.05 -0.04 3.95 3.80 3dl3H1 SER 15 HB3 -0.15 0.13 -0.02 -0.04 3.93 3.85 3dl3H1 THR 16 H -0.07 0.53 0.33 -0.55 8.28 8.51 3dl3H1 THR 16 HA -0.08 0.12 0.73 -0.75 4.39 4.41 3dl3H1 THR 16 HB 0.13 0.03 0.19 -0.04 4.32 4.63 3dl3H1 THR 16 HG23 -0.30 0.16 0.08 -0.04 1.22 1.12 3dl3H1 PRO 17 HA -0.36 0.07 0.51 -0.51 4.44 4.16 3dl3H1 PRO 17 HB2 -0.21 0.04 0.12 -0.04 2.28 2.19 3dl3H1 PRO 17 HB3 -0.17 0.00 0.12 -0.04 2.02 1.92 3dl3H1 PRO 17 HG2 -0.54 0.09 -0.10 -0.04 2.03 1.44 3dl3H1 PRO 17 HG3 -0.14 0.02 0.05 -0.04 2.03 1.92 3dl3H1 PRO 17 HD2 -0.24 0.05 0.23 -0.04 3.68 3.68 3dl3H1 PRO 17 HD3 -0.15 0.14 0.18 -0.04 3.65 3.79 3dl3H1 PHE 18 H -0.23 0.04 0.12 -0.55 8.34 7.72 3dl3H1 PHE 18 HA -0.33 0.18 0.44 -0.75 4.62 4.16 3dl3H1 PHE 18 HB2 -0.12 -0.07 0.11 -0.04 3.15 3.03 3dl3H1 PHE 18 HB3 -0.10 0.04 -0.08 -0.04 3.06 2.88 3dl3H1 PHE 18 HD2 -0.08 0.02 -0.12 -0.04 7.28 7.05 3dl3H1 PHE 18 HE2 -0.01 -0.00 -0.10 -0.04 7.38 7.22 3dl3H1 PHE 18 HZ -0.01 -0.01 -0.08 -0.04 7.32 7.18 3dl3H1 PHE 19 H -0.26 0.86 0.47 -0.55 8.34 8.85 3dl3H1 PHE 19 HA -0.08 0.10 0.85 -0.75 4.62 4.74 3dl3H1 PHE 19 HB2 -1.22 0.04 0.07 -0.04 3.15 2.01 3dl3H1 PHE 19 HB3 -0.18 -0.04 0.01 -0.04 3.06 2.81 3dl3H1 PHE 19 HD2 -0.23 -0.02 -0.09 -0.04 7.28 6.89 3dl3H1 PHE 19 HE2 0.01 -0.03 -0.02 -0.04 7.38 7.29 3dl3H1 PHE 19 HZ 0.01 -0.04 0.01 -0.04 7.32 7.25 3dl3H1 THR 20 H 0.18 0.07 0.21 -0.55 8.28 8.19 3dl3H1 THR 20 HA 0.18 0.48 0.75 -0.75 4.39 5.05 3dl3H1 THR 20 HB 0.08 0.06 0.21 -0.04 4.32 4.62 3dl3H1 THR 20 HG23 0.04 0.04 -0.17 -0.04 1.22 1.09 3dl3H1 LYS 21 H 0.11 0.34 0.17 -0.55 8.42 8.48 3dl3H1 LYS 21 HA 0.11 0.09 0.37 -0.75 4.32 4.13 3dl3H1 LYS 21 HB2 0.08 0.12 0.19 -0.04 1.87 2.22 3dl3H1 LYS 21 HB3 0.06 0.00 0.06 -0.04 1.79 1.88 3dl3H1 LYS 21 HG2 0.05 -0.01 0.10 -0.04 1.46 1.56 3dl3H1 LYS 21 HG3 0.08 -0.01 0.06 -0.04 1.46 1.55 3dl3H1 LYS 21 HD2 0.06 0.11 -0.18 -0.04 1.69 1.64 3dl3H1 LYS 21 HD3 0.05 -0.05 0.03 -0.04 1.68 1.66 3dl3H1 LYS 21 HE2 0.04 -0.03 0.02 -0.04 2.99 2.98 3dl3H1 LYS 21 HE3 0.05 0.07 0.00 -0.04 2.99 3.08 3dl3H1 ASP 22 H 0.08 -0.06 -0.53 -0.55 8.40 7.34 3dl3H1 ASP 22 HA 0.05 0.18 0.66 -0.75 4.63 4.77 3dl3H1 ASP 22 HB2 0.06 -0.06 0.04 -0.04 2.71 2.70 3dl3H1 ASP 22 HB3 0.04 0.03 -0.04 -0.04 2.70 2.70 3dl3H1 ASN 23 H 0.10 0.01 -0.01 -0.55 8.53 8.08 3dl3H1 ASN 23 HA 0.05 0.30 1.03 -0.75 4.76 5.39 3dl3H1 ASN 23 HB2 0.13 0.02 0.13 -0.04 2.88 3.12 3dl3H1 ASN 23 HB3 0.09 -0.00 -0.07 -0.04 2.79 2.76 3dl3H1 ASN 23 HD21 0.10 0.13 0.00 -0.04 7.03 7.22 3dl3H1 ASN 23 HD22 0.09 -0.02 -0.01 -0.04 7.74 7.75 3dl3H1 VAL 24 H 0.07 0.34 0.02 -0.55 8.24 8.11 3dl3H1 VAL 24 HA -0.41 0.03 0.38 -0.75 4.13 3.38 3dl3H1 VAL 24 HB 0.14 0.01 -0.02 -0.04 2.12 2.21 3dl3H1 VAL 24 HG13 0.05 -0.01 -0.11 -0.04 0.97 0.87 3dl3H1 VAL 24 HG23 -0.01 0.04 -0.17 -0.04 0.95 0.77 3dl3H1 PRO 25 HA -0.11 0.07 0.48 -0.51 4.44 4.37 3dl3H1 PRO 25 HB2 -0.21 -0.08 0.09 -0.04 2.28 2.03 3dl3H1 PRO 25 HB3 -0.12 0.02 0.12 -0.04 2.02 2.00 3dl3H1 PRO 25 HG2 -0.41 0.03 0.08 -0.04 2.03 1.69 3dl3H1 PRO 25 HG3 -0.22 0.11 0.12 -0.04 2.03 1.99 3dl3H1 PRO 25 HD2 -0.99 0.05 0.18 -0.04 3.68 2.88 3dl3H1 PRO 25 HD3 -1.36 0.19 0.23 -0.04 3.65 2.67 3dl3H1 GLU 26 H -0.05 0.17 0.19 -0.55 8.60 8.37 3dl3H1 GLU 26 HA -0.02 0.14 0.41 -0.75 4.29 4.06 3dl3H1 GLU 26 HB2 -0.02 -0.03 0.11 -0.04 2.09 2.12 3dl3H1 GLU 26 HB3 -0.00 0.02 0.06 -0.04 1.99 2.03 3dl3H1 GLU 26 HG2 0.00 0.04 0.05 -0.04 2.34 2.39 3dl3H1 GLU 26 HG3 -0.01 0.04 0.07 -0.04 2.34 2.41 3dl3H1 ALA 27 H -0.07 0.01 -0.41 -0.55 8.40 7.38 3dl3H1 ALA 27 HA -0.02 0.11 0.38 -0.75 4.34 4.06 3dl3H1 ALA 27 HB3 -0.08 0.01 0.01 -0.04 1.41 1.31 3dl3H1 LEU 28 H -0.12 0.33 -0.35 -0.55 8.37 7.68 3dl3H1 LEU 28 HA -0.53 0.19 0.54 -0.75 4.35 3.79 3dl3H1 LEU 28 HB2 -0.03 0.12 -0.03 -0.04 1.64 1.66 3dl3H1 LEU 28 HB3 0.06 -0.03 -0.05 -0.04 1.64 1.59 3dl3H1 LEU 28 HG -0.19 -0.10 -0.06 -0.04 1.64 1.24 3dl3H1 LEU 28 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.80 3dl3H1 LEU 28 HD23 -0.24 0.01 -0.13 -0.04 0.89 0.50 3dl3H1 LEU 29 H 0.01 0.17 -0.28 -0.55 8.37 7.71 3dl3H1 LEU 29 HA 0.08 0.23 0.63 -0.75 4.35 4.54 3dl3H1 LEU 29 HB2 0.03 0.08 0.08 -0.04 1.64 1.79 3dl3H1 LEU 29 HB3 0.04 -0.05 0.15 -0.04 1.64 1.74 3dl3H1 LEU 29 HG 0.02 0.04 -0.04 -0.04 1.64 1.63 3dl3H1 LEU 29 HD13 0.03 -0.02 -0.00 -0.04 0.93 0.90 3dl3H1 LEU 29 HD23 0.07 -0.01 -0.06 -0.04 0.89 0.85 3dl3H1 THR 30 H 0.08 0.21 -0.50 -0.55 8.28 7.53 3dl3H1 THR 30 HA 0.09 0.14 0.84 -0.75 4.39 4.70 3dl3H1 THR 30 HB 0.09 -0.11 0.13 -0.04 4.32 4.39 3dl3H1 THR 30 HG23 0.04 -0.02 -0.13 -0.04 1.22 1.06 3dl3H1 HIS 31 H 0.29 0.02 0.09 -0.55 8.41 8.27 3dl3H1 HIS 31 HA -0.04 0.11 0.32 -0.75 4.63 4.27 3dl3H1 HIS 31 HB2 -0.04 -0.06 0.13 -0.04 3.26 3.25 3dl3H1 HIS 31 HB3 0.16 -0.01 -0.02 -0.04 3.20 3.29 3dl3H1 HIS 31 HD2 -0.50 -0.00 -0.04 -0.04 6.97 6.38 3dl3H1 HIS 31 HE1 -0.61 -0.01 -0.05 -0.04 7.75 7.03 3dl3H1 HIS 32 H -0.16 0.22 0.42 -0.55 8.41 8.34 3dl3H1 HIS 32 HA -0.06 -0.03 0.47 -0.75 4.63 4.26 3dl3H1 HIS 32 HB2 -0.10 -0.13 0.11 -0.04 3.26 3.10 3dl3H1 HIS 32 HB3 -0.02 0.28 -0.01 -0.04 3.20 3.40 3dl3H1 HIS 32 HD2 -0.03 -0.08 -0.34 -0.04 6.97 6.48 3dl3H1 HIS 32 HE1 -0.10 0.03 0.01 -0.04 7.75 7.65 3dl3H1 ASN 33 H -0.42 0.21 0.18 -0.55 8.53 7.96 3dl3H1 ASN 33 HA -0.14 0.28 0.76 -0.75 4.76 4.91 3dl3H1 ASN 33 HB2 -0.50 -0.08 -0.42 -0.04 2.88 1.85 3dl3H1 ASN 33 HB3 -1.43 -0.05 -0.61 -0.04 2.79 0.66 3dl3H1 ASN 33 HD21 -0.33 -0.12 -0.05 -0.04 7.03 6.49 3dl3H1 ASN 33 HD22 -0.47 0.13 0.01 -0.04 7.74 7.36 3dl3H1 THR 34 H 0.04 0.22 0.14 -0.55 8.28 8.13 3dl3H1 THR 34 HA 0.07 0.08 0.57 -0.75 4.39 4.37 3dl3H1 THR 34 HB 0.19 -0.12 0.08 -0.04 4.32 4.43 3dl3H1 THR 34 HG23 0.43 -0.01 -0.10 -0.04 1.22 1.50 3dl3H1 ALA 35 H 0.01 0.07 0.13 -0.55 8.40 8.06 3dl3H1 ALA 35 HA -0.03 0.15 0.41 -0.75 4.34 4.12 3dl3H1 ALA 35 HB3 -0.02 -0.02 0.11 -0.04 1.41 1.44 3dl3H1 VAL 36 H 0.01 0.11 0.14 -0.55 8.24 7.95 3dl3H1 VAL 36 HA 0.03 0.14 0.35 -0.75 4.13 3.89 3dl3H1 VAL 36 HB 0.02 -0.05 0.10 -0.04 2.12 2.15 3dl3H1 VAL 36 HG13 0.05 0.02 -0.08 -0.04 0.97 0.91 3dl3H1 VAL 36 HG23 0.02 0.01 0.08 -0.04 0.95 1.02 3dl3H1 ASP 37 H 0.04 0.03 -0.19 -0.55 8.40 7.72 3dl3H1 ASP 37 HA 0.24 0.29 0.85 -0.75 4.63 5.26 3dl3H1 ASP 37 HB2 0.02 -0.06 0.07 -0.04 2.71 2.69 3dl3H1 ASP 37 HB3 -0.04 -0.06 0.25 -0.04 2.70 2.81 3dl3H1 VAL 38 H 0.11 0.39 -0.32 -0.55 8.24 7.87 3dl3H1 VAL 38 HA 0.31 0.43 1.14 -0.75 4.13 5.26 3dl3H1 VAL 38 HB 0.12 -0.19 0.08 -0.04 2.12 2.09 3dl3H1 VAL 38 HG13 0.32 0.03 -0.18 -0.04 0.97 1.10 3dl3H1 VAL 38 HG23 0.02 -0.04 -0.18 -0.04 0.95 0.71 3dl3H1 PHE 39 H 0.75 0.61 0.26 -0.55 8.34 9.41 3dl3H1 PHE 39 HA 0.23 0.29 0.74 -0.75 4.62 5.13 3dl3H1 PHE 39 HB2 0.48 -0.04 0.06 -0.04 3.15 3.61 3dl3H1 PHE 39 HB3 0.17 -0.01 -0.13 -0.04 3.06 3.05 3dl3H1 PHE 39 HD2 -0.16 0.02 -0.19 -0.04 7.28 6.91 3dl3H1 PHE 39 HE2 -0.40 0.01 -0.15 -0.04 7.38 6.80 3dl3H1 PHE 39 HZ -0.21 0.03 -0.15 -0.04 7.32 6.94 3dl3H1 GLY 40 H 0.33 0.61 0.32 -0.55 8.43 9.14 3dl3H1 GLY 40 HA2 0.12 0.21 0.98 -0.51 4.01 4.81 3dl3H1 GLY 40 HA3 0.21 0.02 0.34 -0.51 4.01 4.07 3dl3H1 GLN 41 H 0.04 0.74 0.34 -0.55 8.47 9.04 3dl3H1 GLN 41 HA 0.13 0.35 1.18 -0.75 4.36 5.27 3dl3H1 GLN 41 HB2 0.15 -0.02 -0.10 -0.04 2.15 2.14 3dl3H1 GLN 41 HB3 0.29 -0.06 0.19 -0.04 2.02 2.40 3dl3H1 GLN 41 HG2 0.00 -0.01 -0.36 -0.04 2.40 1.99 3dl3H1 GLN 41 HG3 -0.04 0.04 -0.16 -0.04 2.39 2.19 3dl3H1 GLN 41 HE21 -0.67 -0.01 -0.09 -0.04 6.97 6.16 3dl3H1 GLN 41 HE22 -1.94 0.02 -0.14 -0.04 7.69 5.60 3dl3H1 ILE 42 H 0.13 0.62 0.24 -0.55 8.25 8.69 3dl3H1 ILE 42 HA 0.21 0.17 0.82 -0.75 4.18 4.62 3dl3H1 ILE 42 HB 0.12 -0.09 0.13 -0.04 1.89 2.00 3dl3H1 ILE 42 HG12 0.24 -0.01 -0.16 -0.04 1.49 1.52 3dl3H1 ILE 42 HG13 0.16 0.03 -0.12 -0.04 1.21 1.24 3dl3H1 ILE 42 HG23 0.17 0.01 -0.21 -0.04 0.93 0.86 3dl3H1 ILE 42 HD13 0.31 0.00 -0.16 -0.04 0.88 0.99 3dl3H1 CYS 43 H 0.22 0.68 0.43 -0.55 8.50 9.27 3dl3H1 CYS 43 HA 0.24 0.20 1.04 -0.75 4.58 5.30 3dl3H1 CYS 43 HB2 0.13 -0.04 0.14 -0.04 2.97 3.16 3dl3H1 CYS 43 HB3 0.15 0.02 0.00 -0.04 2.97 3.11 3dl3H1 VAL 44 H 0.17 0.61 0.25 -0.55 8.24 8.73 3dl3H1 VAL 44 HA 0.27 0.27 0.95 -0.75 4.13 4.87 3dl3H1 VAL 44 HB 0.09 0.18 -0.14 -0.04 2.12 2.21 3dl3H1 VAL 44 HG13 0.09 0.01 -0.57 -0.04 0.97 0.45 3dl3H1 VAL 44 HG23 0.08 -0.02 -0.30 -0.04 0.95 0.67 3dl3H1 GLU 46 HA 0.01 -0.11 0.39 -0.75 4.29 3.83 3dl3H1 GLU 46 HB2 -0.05 -0.03 0.13 -0.04 2.09 2.11 3dl3H1 GLU 46 HB3 -0.02 0.01 0.09 -0.04 1.99 2.03 3dl3H1 GLU 46 HG2 -0.02 0.01 0.03 -0.04 2.34 2.32 3dl3H1 GLU 46 HG3 0.01 0.02 0.00 -0.04 2.34 2.33 3dl3H1 GLY 47 H 0.02 0.03 0.13 -0.55 8.43 8.06 3dl3H1 GLY 47 HA2 0.02 -0.05 0.27 -0.51 4.01 3.75 3dl3H1 GLY 47 HA3 0.04 0.03 0.30 -0.51 4.01 3.87 3dl3H1 VAL 48 H 0.03 0.06 0.18 -0.55 8.24 7.96 3dl3H1 VAL 48 HA 0.01 0.41 0.93 -0.75 4.13 4.74 3dl3H1 VAL 48 HB 0.01 0.01 -0.15 -0.04 2.12 1.95 3dl3H1 VAL 48 HG13 0.02 -0.04 -0.00 -0.04 0.97 0.90 3dl3H1 VAL 48 HG23 -0.01 0.02 -0.30 -0.04 0.95 0.61 3dl3H1 VAL 49 H -0.02 0.70 0.26 -0.55 8.24 8.63 3dl3H1 VAL 49 HA -0.06 0.24 1.02 -0.75 4.13 4.58 3dl3H1 VAL 49 HB -0.10 0.01 0.03 -0.04 2.12 2.03 3dl3H1 VAL 49 HG13 -0.19 0.00 -0.26 -0.04 0.97 0.48 3dl3H1 VAL 49 HG23 -0.34 -0.01 -0.24 -0.04 0.95 0.32 3dl3H1 THR 50 H -0.01 0.64 0.30 -0.55 8.28 8.67 3dl3H1 THR 50 HA -0.08 0.16 0.93 -0.75 4.39 4.65 3dl3H1 THR 50 HB 0.02 -0.06 0.13 -0.04 4.32 4.37 3dl3H1 THR 50 HG23 -0.44 0.01 -0.18 -0.04 1.22 0.56 3dl3H1 TYR 51 H -0.05 0.93 0.42 -0.55 8.29 9.04 3dl3H1 TYR 51 HA -0.01 0.28 0.94 -0.75 4.56 5.01 3dl3H1 TYR 51 HB2 -0.04 0.00 -0.04 -0.04 3.06 2.94 3dl3H1 TYR 51 HB3 -0.10 -0.10 0.15 -0.04 2.98 2.89 3dl3H1 TYR 51 HD2 0.02 -0.07 -0.28 -0.04 7.15 6.78 3dl3H1 TYR 51 HE2 -0.09 -0.03 -0.18 -0.04 6.85 6.51 3dl3H1 TYR 52 H -0.27 0.66 0.32 -0.55 8.29 8.44 3dl3H1 TYR 52 HA -0.15 0.29 1.12 -0.75 4.56 5.07 3dl3H1 TYR 52 HB2 -0.06 -0.01 0.10 -0.04 3.06 3.04 3dl3H1 TYR 52 HB3 -0.38 -0.00 -0.02 -0.04 2.98 2.54 3dl3H1 TYR 52 HD2 -0.06 0.05 -0.16 -0.04 7.15 6.94 3dl3H1 TYR 52 HE2 0.00 -0.03 -0.12 -0.04 6.85 6.66 3dl3H1 GLY 53 H -0.05 0.58 0.29 -0.55 8.43 8.70 3dl3H1 GLY 53 HA2 0.00 0.31 1.02 -0.51 4.01 4.83 3dl3H1 GLY 53 HA3 0.35 -0.01 0.31 -0.51 4.01 4.15 3dl3H1 PHE 54 H -0.08 0.73 0.25 -0.55 8.34 8.68 3dl3H1 PHE 54 HA 0.03 0.03 0.99 -0.75 4.62 4.91 3dl3H1 PHE 54 HB2 -0.04 0.05 -0.09 -0.04 3.15 3.03 3dl3H1 PHE 54 HB3 0.01 -0.09 -0.05 -0.04 3.06 2.89 3dl3H1 PHE 54 HD2 -0.09 0.00 -0.47 -0.04 7.28 6.69 3dl3H1 PHE 54 HE2 -0.13 0.09 -0.37 -0.04 7.38 6.93 3dl3H1 PHE 54 HZ -0.16 0.00 -0.18 -0.04 7.32 6.94 3dl3H1 ALA 55 H 0.15 0.15 0.16 -0.55 8.40 8.31 3dl3H1 ALA 55 HA 0.19 0.09 0.40 -0.75 4.34 4.27 3dl3H1 ALA 55 HB3 0.09 -0.01 0.11 -0.04 1.41 1.57 3dl3H1 ASN 56 H 0.08 0.07 -0.06 -0.55 8.53 8.07 3dl3H1 ASN 56 HA 0.08 0.28 0.64 -0.75 4.76 5.00 3dl3H1 ASN 56 HB2 -0.09 -0.15 0.18 -0.04 2.88 2.78 3dl3H1 ASN 56 HB3 0.03 0.18 0.02 -0.04 2.79 2.97 3dl3H1 ASN 56 HD21 0.02 0.03 -0.06 -0.04 7.03 6.97 3dl3H1 ASN 56 HD22 0.04 0.09 -0.30 -0.04 7.74 7.54 3dl3H1 SER 57 H -0.40 0.17 0.14 -0.55 8.46 7.83 3dl3H1 SER 57 HA -1.77 0.15 0.40 -0.75 4.49 2.51 3dl3H1 SER 57 HB2 -1.33 0.05 0.05 -0.04 3.95 2.68 3dl3H1 SER 57 HB3 -1.18 0.05 0.11 -0.04 3.93 2.87 3dl3H1 GLU 58 H -0.28 -0.04 -0.21 -0.55 8.60 7.52 3dl3H1 GLU 58 HA -0.34 0.29 0.84 -0.75 4.29 4.34 3dl3H1 GLU 58 HB2 -0.15 0.02 0.07 -0.04 2.09 1.99 3dl3H1 GLU 58 HB3 -0.20 0.02 -0.03 -0.04 1.99 1.74 3dl3H1 GLU 58 HG2 -0.15 -0.13 -0.00 -0.04 2.34 2.02 3dl3H1 GLU 58 HG3 -0.09 0.01 -0.12 -0.04 2.34 2.10 3dl3H1 ALA 59 H -0.13 0.07 -0.29 -0.55 8.40 7.50 3dl3H1 ALA 59 HA -0.01 0.02 0.42 -0.75 4.34 4.02 3dl3H1 ALA 59 HB3 0.13 0.02 0.07 -0.04 1.41 1.59 3dl3H1 THR 60 H 0.06 -0.02 0.20 -0.55 8.28 7.97 3dl3H1 THR 60 HA 0.04 0.29 0.93 -0.75 4.39 4.90 3dl3H1 THR 60 HB -0.04 0.07 0.00 -0.04 4.32 4.31 3dl3H1 THR 60 HG23 0.01 -0.02 0.05 -0.04 1.22 1.23 3dl3H1 GLU 61 H 0.14 -0.07 0.12 -0.55 8.60 8.24 3dl3H1 GLU 61 HA 0.11 0.26 0.85 -0.75 4.29 4.76 3dl3H1 GLU 61 HB2 0.06 -0.12 0.11 -0.04 2.09 2.11 3dl3H1 GLU 61 HB3 0.04 0.13 -0.07 -0.04 1.99 2.04 3dl3H1 GLU 61 HG2 0.03 -0.01 -0.00 -0.04 2.34 2.32 3dl3H1 GLU 61 HG3 0.04 0.08 0.02 -0.04 2.34 2.44 3dl3H1 PRO 62 HA -0.64 0.18 0.52 -0.51 4.44 3.98 3dl3H1 PRO 62 HB2 -0.01 -0.04 0.01 -0.04 2.28 2.20 3dl3H1 PRO 62 HB3 -0.19 0.10 0.07 -0.04 2.02 1.95 3dl3H1 PRO 62 HG2 -0.07 0.02 0.03 -0.04 2.03 1.97 3dl3H1 PRO 62 HG3 -0.27 0.09 -0.05 -0.04 2.03 1.76 3dl3H1 PRO 62 HD2 0.00 0.06 0.19 -0.04 3.68 3.89 3dl3H1 PRO 62 HD3 0.06 0.26 0.27 -0.04 3.65 4.21 3dl3H1 GLU 63 H -0.14 0.52 0.37 -0.55 8.60 8.80 3dl3H1 GLU 63 HA 0.01 0.13 0.73 -0.75 4.29 4.41 3dl3H1 GLU 63 HB2 0.06 -0.01 0.14 -0.04 2.09 2.24 3dl3H1 GLU 63 HB3 0.05 -0.08 0.10 -0.04 1.99 2.02 3dl3H1 GLU 63 HG2 0.11 0.04 -0.29 -0.04 2.34 2.16 3dl3H1 GLU 63 HG3 0.12 0.03 -0.37 -0.04 2.34 2.08 3dl3H1 ILE 64 H -0.06 0.20 -0.10 -0.55 8.25 7.74 3dl3H1 ILE 64 HA 0.01 0.07 0.40 -0.75 4.18 3.91 3dl3H1 ILE 64 HB 0.06 0.18 -0.09 -0.04 1.89 2.00 3dl3H1 ILE 64 HG12 0.05 -0.02 -0.34 -0.04 1.49 1.15 3dl3H1 ILE 64 HG13 0.01 0.01 0.04 -0.04 1.21 1.23 3dl3H1 ILE 64 HG23 0.20 -0.03 -0.08 -0.04 0.93 0.98 3dl3H1 ILE 64 HD13 0.00 0.00 -0.07 -0.04 0.88 0.78 3dl3H1 LYS 65 H -0.01 0.24 0.11 -0.55 8.42 8.20 3dl3H1 LYS 65 HA -0.18 0.42 1.06 -0.75 4.32 4.86 3dl3H1 LYS 65 HB2 0.01 -0.00 -0.06 -0.04 1.87 1.78 3dl3H1 LYS 65 HB3 -0.03 -0.04 0.12 -0.04 1.79 1.80 3dl3H1 LYS 65 HG2 -0.14 -0.06 -0.24 -0.04 1.46 0.98 3dl3H1 LYS 65 HG3 -0.53 0.09 -0.05 -0.04 1.46 0.93 3dl3H1 LYS 65 HD2 0.20 0.01 -0.05 -0.04 1.69 1.81 3dl3H1 LYS 65 HD3 0.03 -0.03 -0.05 -0.04 1.68 1.59 3dl3H1 LYS 65 HE2 0.00 -0.04 -0.09 -0.04 2.99 2.82 3dl3H1 LYS 65 HE3 -0.03 0.02 -0.10 -0.04 2.99 2.84 3dl3H1 VAL 66 H -0.07 0.72 0.29 -0.55 8.24 8.64 3dl3H1 VAL 66 HA -0.06 0.17 1.03 -0.75 4.13 4.52 3dl3H1 VAL 66 HB -0.04 -0.03 0.06 -0.04 2.12 2.06 3dl3H1 VAL 66 HG13 -0.11 0.01 -0.17 -0.04 0.97 0.66 3dl3H1 VAL 66 HG23 -0.05 0.00 -0.22 -0.04 0.95 0.64 3dl3H1 VAL 67 H -0.06 0.20 0.14 -0.55 8.24 7.96 3dl3H1 VAL 67 HA -0.06 0.13 0.83 -0.75 4.13 4.28 3dl3H1 VAL 67 HB -0.04 -0.01 0.13 -0.04 2.12 2.17 3dl3H1 VAL 67 HG13 -0.02 -0.01 -0.21 -0.04 0.97 0.68 3dl3H1 VAL 67 HG23 -0.05 0.00 -0.08 -0.04 0.95 0.78 3dl3H1 ILE 68 H -0.03 0.71 0.27 -0.55 8.25 8.65 3dl3H1 ILE 68 HA -0.04 0.13 0.89 -0.75 4.18 4.40 3dl3H1 ILE 68 HB -0.01 -0.04 0.11 -0.04 1.89 1.90 3dl3H1 ILE 68 HG12 -0.08 -0.01 -0.28 -0.04 1.49 1.08 3dl3H1 ILE 68 HG13 -0.03 0.07 -0.17 -0.04 1.21 1.04 3dl3H1 ILE 68 HG23 -0.00 0.04 -0.24 -0.04 0.93 0.70 3dl3H1 ILE 68 HD13 -0.02 -0.01 -0.14 -0.04 0.88 0.66 3dl3H1 ASN 69 H -0.02 0.13 0.07 -0.55 8.53 8.17 3dl3H1 ASN 69 HA 0.01 0.27 0.96 -0.75 4.76 5.24 3dl3H1 ASN 69 HB2 -0.01 0.03 0.03 -0.04 2.88 2.89 3dl3H1 ASN 69 HB3 0.00 -0.05 0.16 -0.04 2.79 2.86 3dl3H1 ASN 69 HD21 -0.00 -0.05 -0.13 -0.04 7.03 6.80 3dl3H1 ASN 69 HD22 0.00 0.08 -0.07 -0.04 7.74 7.71 3dl3H1 ALA 70 H 0.02 0.09 0.14 -0.55 8.40 8.11 3dl3H1 ALA 70 HA 0.06 0.26 0.46 -0.75 4.34 4.36 3dl3H1 ALA 70 HB3 0.03 -0.03 0.20 -0.04 1.41 1.57 3dl3H1 GLY 71 H 0.08 0.66 0.37 -0.55 8.43 8.99 3dl3H1 GLY 71 HA2 0.07 -0.04 0.38 -0.51 4.01 3.92 3dl3H1 GLY 71 HA3 0.04 0.07 0.68 -0.51 4.01 4.30 3dl3H1 GLN 72 H 0.06 0.42 0.01 -0.55 8.47 8.41 3dl3H1 GLN 72 HA -0.02 0.16 0.94 -0.75 4.36 4.69 3dl3H1 GLN 72 HB2 -0.03 0.00 0.00 -0.04 2.15 2.09 3dl3H1 GLN 72 HB3 -0.12 -0.01 0.12 -0.04 2.02 1.97 3dl3H1 GLN 72 HG2 -0.05 0.05 -0.18 -0.04 2.40 2.18 3dl3H1 GLN 72 HG3 -0.01 0.08 -0.41 -0.04 2.39 2.02 3dl3H1 GLN 72 HE21 -0.05 -0.02 0.00 -0.04 6.97 6.85 3dl3H1 GLN 72 HE22 -0.05 0.02 -0.03 -0.04 7.69 7.59 3dl3H1 PHE 73 H -0.34 0.28 0.24 -0.55 8.34 7.97 3dl3H1 PHE 73 HA 0.01 0.29 0.88 -0.75 4.62 5.05 3dl3H1 PHE 73 HB2 0.03 0.09 -0.11 -0.04 3.15 3.12 3dl3H1 PHE 73 HB3 0.04 -0.06 -0.15 -0.04 3.06 2.85 3dl3H1 PHE 73 HD2 -0.02 0.02 -0.31 -0.04 7.28 6.93 3dl3H1 PHE 73 HE2 -0.09 -0.00 -0.09 -0.04 7.38 7.16 3dl3H1 PHE 73 HZ -0.10 0.00 -0.05 -0.04 7.32 7.13 3dl3H1 ALA 74 H 0.15 0.52 0.33 -0.55 8.40 8.85 3dl3H1 ALA 74 HA -0.14 0.15 0.89 -0.75 4.34 4.50 3dl3H1 ALA 74 HB3 -0.21 0.01 -0.03 -0.04 1.41 1.13 3dl3H1 THR 75 H -0.11 0.18 0.17 -0.55 8.28 7.98 3dl3H1 THR 75 HA 0.08 0.39 1.15 -0.75 4.39 5.25 3dl3H1 THR 75 HB 0.02 0.01 -0.06 -0.04 4.32 4.24 3dl3H1 THR 75 HG23 0.01 -0.01 -0.16 -0.04 1.22 1.03 3dl3H1 SER 76 H 0.16 0.70 0.37 -0.55 8.46 9.14 3dl3H1 SER 76 HA 0.03 0.20 0.92 -0.75 4.49 4.89 3dl3H1 SER 76 HB2 0.13 -0.15 0.21 -0.04 3.95 4.10 3dl3H1 SER 76 HB3 -0.01 0.12 0.04 -0.04 3.93 4.04 3dl3H1 PRO 77 HA -0.38 0.05 0.39 -0.51 4.44 3.98 3dl3H1 PRO 77 HB2 -0.04 0.04 -0.00 -0.04 2.28 2.23 3dl3H1 PRO 77 HB3 -0.09 0.03 0.10 -0.04 2.02 2.02 3dl3H1 PRO 77 HG2 -0.24 0.02 0.06 -0.04 2.03 1.83 3dl3H1 PRO 77 HG3 0.01 0.03 0.02 -0.04 2.03 2.05 3dl3H1 PRO 77 HD2 -0.09 0.08 0.17 -0.04 3.68 3.81 3dl3H1 PRO 77 HD3 -0.06 0.30 0.25 -0.04 3.65 4.10 3dl3H1 PRO 78 HA -0.06 0.17 0.51 -0.51 4.44 4.56 3dl3H1 PRO 78 HB2 -0.06 -0.03 0.11 -0.04 2.28 2.26 3dl3H1 PRO 78 HB3 -0.02 0.13 -0.07 -0.04 2.02 2.02 3dl3H1 PRO 78 HG2 -0.25 0.00 0.00 -0.04 2.03 1.74 3dl3H1 PRO 78 HG3 -0.37 -0.01 -0.27 -0.04 2.03 1.34 3dl3H1 PRO 78 HD2 -0.41 0.08 0.16 -0.04 3.68 3.47 3dl3H1 PRO 78 HD3 -1.64 0.06 0.11 -0.04 3.65 2.15 3dl3H1 GLN 79 H -0.02 0.26 0.10 -0.55 8.47 8.26 3dl3H1 GLN 79 HA -0.15 0.13 0.30 -0.75 4.36 3.89 3dl3H1 GLN 79 HB2 0.06 0.21 -0.13 -0.04 2.15 2.24 3dl3H1 GLN 79 HB3 0.05 -0.11 0.11 -0.04 2.02 2.03 3dl3H1 GLN 79 HG2 0.01 -0.07 -0.10 -0.04 2.40 2.21 3dl3H1 GLN 79 HG3 0.00 0.11 -0.33 -0.04 2.39 2.14 3dl3H1 GLN 79 HE21 0.06 -0.03 -0.01 -0.04 6.97 6.95 3dl3H1 GLN 79 HE22 0.06 -0.03 -0.02 -0.04 7.69 7.65 3dl3H1 TYR 80 H 0.13 0.34 -0.67 -0.55 8.29 7.53 3dl3H1 TYR 80 HA 0.13 0.03 0.51 -0.75 4.56 4.48 3dl3H1 TYR 80 HB2 0.05 -0.00 -0.05 -0.04 3.06 3.01 3dl3H1 TYR 80 HB3 0.06 -0.01 0.02 -0.04 2.98 3.01 3dl3H1 TYR 80 HD2 0.15 -0.03 -0.05 -0.04 7.15 7.18 3dl3H1 TYR 80 HE2 0.19 -0.07 -0.02 -0.04 6.85 6.91 3dl3H1 TRP 81 H -0.06 0.14 0.15 -0.55 7.97 7.65 3dl3H1 TRP 81 HA -0.07 0.28 0.60 -0.75 4.62 4.68 3dl3H1 TRP 81 HB2 -0.12 0.00 -0.08 -0.04 3.23 3.00 3dl3H1 TRP 81 HB3 -0.13 -0.01 -0.05 -0.04 3.23 2.99 3dl3H1 TRP 81 HD1 -0.03 0.03 -0.03 -0.04 7.22 7.14 3dl3H1 TRP 81 HE1 0.02 -0.02 0.01 -0.04 10.20 10.16 3dl3H1 TRP 81 HE3 -0.03 -0.03 -0.15 -0.04 7.59 7.34 3dl3H1 TRP 81 HZ2 0.01 -0.03 -0.03 -0.04 7.44 7.35 3dl3H1 TRP 81 HZ3 0.01 0.10 -0.19 -0.04 7.13 7.02 3dl3H1 TRP 81 HH2 0.00 -0.02 -0.04 -0.04 7.19 7.10 3dl3H1 HIS 82 H -0.31 0.41 0.42 -0.55 8.41 8.39 3dl3H1 HIS 82 HA 0.13 0.08 0.65 -0.75 4.63 4.73 3dl3H1 HIS 82 HB2 -0.75 0.04 0.13 -0.04 3.26 2.64 3dl3H1 HIS 82 HB3 -0.16 0.00 -0.18 -0.04 3.20 2.82 3dl3H1 HIS 82 HD2 -0.08 -0.01 -0.26 -0.04 6.97 6.58 3dl3H1 HIS 82 HE1 0.07 -0.14 -0.08 -0.04 7.75 7.55 3dl3H1 ARG 83 H -0.01 0.45 0.37 -0.55 8.46 8.71 3dl3H1 ARG 83 HA 0.02 0.34 0.57 -0.75 4.34 4.52 3dl3H1 ARG 83 HB2 0.08 0.14 -0.32 -0.04 1.90 1.76 3dl3H1 ARG 83 HB3 -0.05 -0.08 -0.54 -0.04 1.80 1.08 3dl3H1 ARG 83 HG2 0.31 -0.09 -0.12 -0.04 1.67 1.74 3dl3H1 ARG 83 HG3 0.20 -0.01 -0.33 -0.04 1.67 1.50 3dl3H1 ARG 83 HD2 0.04 0.27 -0.03 -0.04 3.22 3.45 3dl3H1 ARG 83 HD3 0.02 -0.09 -0.12 -0.04 3.22 3.00 3dl3H1 ILE 84 H 0.15 0.53 0.26 -0.55 8.25 8.64 3dl3H1 ILE 84 HA 0.17 0.31 1.02 -0.75 4.18 4.92 3dl3H1 ILE 84 HB 0.01 -0.04 -0.06 -0.04 1.89 1.76 3dl3H1 ILE 84 HG12 0.17 0.25 -0.09 -0.04 1.49 1.79 3dl3H1 ILE 84 HG13 0.08 -0.06 -0.30 -0.04 1.21 0.89 3dl3H1 ILE 84 HG23 0.19 -0.03 -0.29 -0.04 0.93 0.76 3dl3H1 ILE 84 HD13 0.01 -0.03 -0.21 -0.04 0.88 0.61 3dl3H1 GLU 85 H 0.10 0.50 0.33 -0.55 8.60 8.99 3dl3H1 GLU 85 HA 0.10 0.17 0.88 -0.75 4.29 4.69 3dl3H1 GLU 85 HB2 0.20 -0.06 0.10 -0.04 2.09 2.29 3dl3H1 GLU 85 HB3 0.11 0.01 -0.04 -0.04 1.99 2.03 3dl3H1 GLU 85 HG2 0.11 0.05 0.02 -0.04 2.34 2.48 3dl3H1 GLU 85 HG3 0.25 0.03 -0.22 -0.04 2.34 2.36 3dl3H1 LEU 86 H 0.07 0.21 0.15 -0.55 8.37 8.25 3dl3H1 LEU 86 HA 0.02 0.24 1.17 -0.75 4.35 5.03 3dl3H1 LEU 86 HB2 0.10 0.02 0.00 -0.04 1.64 1.72 3dl3H1 LEU 86 HB3 0.11 0.00 0.03 -0.04 1.64 1.74 3dl3H1 LEU 86 HG 0.09 0.00 -0.17 -0.04 1.64 1.53 3dl3H1 LEU 86 HD13 0.32 -0.00 -0.27 -0.04 0.93 0.94 3dl3H1 LEU 86 HD23 -0.12 0.01 -0.41 -0.04 0.89 0.33 3dl3H1 SER 87 H 0.04 0.45 0.33 -0.55 8.46 8.74 3dl3H1 SER 87 HA 0.04 0.11 0.56 -0.75 4.49 4.44 3dl3H1 SER 87 HB2 0.03 -0.05 0.18 -0.04 3.95 4.07 3dl3H1 SER 87 HB3 0.03 0.11 0.20 -0.04 3.93 4.23 3dl3H1 ASP 88 H 0.04 0.13 0.18 -0.55 8.40 8.20 3dl3H1 ASP 88 HA 0.05 0.15 0.44 -0.75 4.63 4.51 3dl3H1 ASP 88 HB2 0.03 0.04 0.14 -0.04 2.71 2.89 3dl3H1 ASP 88 HB3 0.03 -0.05 0.14 -0.04 2.70 2.78 3dl3H1 ASP 89 H 0.04 -0.00 -0.19 -0.55 8.40 7.70 3dl3H1 ASP 89 HA 0.03 0.23 0.75 -0.75 4.63 4.89 3dl3H1 ASP 89 HB2 0.02 0.05 0.12 -0.04 2.71 2.86 3dl3H1 ASP 89 HB3 0.02 -0.03 0.02 -0.04 2.70 2.68 3dl3H1 ALA 90 H 0.08 0.29 -0.48 -0.55 8.40 7.74 3dl3H1 ALA 90 HA 0.08 0.35 0.50 -0.75 4.34 4.52 3dl3H1 ALA 90 HB3 0.13 -0.04 0.01 -0.04 1.41 1.47 3dl3H1 GLN 91 H 0.14 0.74 0.28 -0.55 8.47 9.09 3dl3H1 GLN 91 HA 0.11 0.27 0.86 -0.75 4.36 4.85 3dl3H1 GLN 91 HB2 -0.08 -0.03 -0.07 -0.04 2.15 1.93 3dl3H1 GLN 91 HB3 -0.09 0.07 0.16 -0.04 2.02 2.12 3dl3H1 GLN 91 HG2 -0.63 -0.01 -0.18 -0.04 2.40 1.55 3dl3H1 GLN 91 HG3 -0.40 -0.02 -0.00 -0.04 2.39 1.93 3dl3H1 GLN 91 HE21 -0.62 -0.04 -0.04 -0.04 6.97 6.24 3dl3H1 GLN 91 HE22 -2.47 -0.01 -0.06 -0.04 7.69 5.11 3dl3H1 PHE 92 H 0.10 0.50 0.37 -0.55 8.34 8.75 3dl3H1 PHE 92 HA 0.25 0.14 0.80 -0.75 4.62 5.05 3dl3H1 PHE 92 HB2 0.17 0.28 0.12 -0.04 3.15 3.68 3dl3H1 PHE 92 HB3 0.14 -0.03 -0.23 -0.04 3.06 2.90 3dl3H1 PHE 92 HD2 0.18 0.02 -0.30 -0.04 7.28 7.14 3dl3H1 PHE 92 HE2 0.22 -0.02 -0.26 -0.04 7.38 7.27 3dl3H1 PHE 92 HZ 0.12 -0.00 -0.18 -0.04 7.32 7.22 3dl3H1 ASN 93 H 0.29 0.57 0.40 -0.55 8.53 9.25 3dl3H1 ASN 93 HA -0.26 0.19 0.79 -0.75 4.76 4.72 3dl3H1 ASN 93 HB2 -0.37 0.31 -0.10 -0.04 2.88 2.67 3dl3H1 ASN 93 HB3 -0.33 -0.11 -0.28 -0.04 2.79 2.03 3dl3H1 ASN 93 HD21 -0.15 -0.10 -0.19 -0.04 7.03 6.54 3dl3H1 ASN 93 HD22 -0.23 0.30 -0.02 -0.04 7.74 7.75 3dl3H1 ILE 94 H -0.05 0.21 0.20 -0.55 8.25 8.06 3dl3H1 ILE 94 HA 0.04 0.36 1.15 -0.75 4.18 4.97 3dl3H1 ILE 94 HB 0.04 -0.04 0.06 -0.04 1.89 1.91 3dl3H1 ILE 94 HG12 0.36 0.06 -0.24 -0.04 1.49 1.63 3dl3H1 ILE 94 HG13 0.43 -0.06 -0.25 -0.04 1.21 1.29 3dl3H1 ILE 94 HG23 -0.44 0.01 -0.24 -0.04 0.93 0.22 3dl3H1 ILE 94 HD13 0.41 0.01 -0.14 -0.04 0.88 1.12 3dl3H1 ASN 95 H -0.08 0.65 0.37 -0.55 8.53 8.92 3dl3H1 ASN 95 HA -0.17 0.14 1.03 -0.75 4.76 5.02 3dl3H1 ASN 95 HB2 0.13 -0.01 0.15 -0.04 2.88 3.11 3dl3H1 ASN 95 HB3 -0.27 -0.01 0.01 -0.04 2.79 2.48 3dl3H1 ASN 95 HD21 -0.04 0.00 -0.07 -0.04 7.03 6.88 3dl3H1 ASN 95 HD22 0.07 -0.00 -0.04 -0.04 7.74 7.73 3dl3H1 PHE 96 H -0.01 0.69 0.35 -0.55 8.34 8.82 3dl3H1 PHE 96 HA 0.22 0.33 1.12 -0.75 4.62 5.53 3dl3H1 PHE 96 HB2 -0.00 0.02 0.23 -0.04 3.15 3.35 3dl3H1 PHE 96 HB3 0.07 -0.02 0.01 -0.04 3.06 3.09 3dl3H1 PHE 96 HD2 0.10 0.07 -0.14 -0.04 7.28 7.27 3dl3H1 PHE 96 HE2 0.15 0.01 -0.13 -0.04 7.38 7.36 3dl3H1 PHE 96 HZ 0.16 0.02 -0.13 -0.04 7.32 7.32 3dl3H1 TRP 97 H 0.65 0.78 0.32 -0.55 7.97 9.18 3dl3H1 TRP 97 HA 0.17 0.13 0.81 -0.75 4.62 4.98 3dl3H1 TRP 97 HB2 0.45 -0.05 0.04 -0.04 3.23 3.63 3dl3H1 TRP 97 HB3 0.44 0.05 -0.13 -0.04 3.23 3.55 3dl3H1 TRP 97 HD1 0.07 0.12 -0.22 -0.04 7.22 7.15 3dl3H1 TRP 97 HE1 -0.10 -0.00 -0.12 -0.04 10.20 9.93 3dl3H1 TRP 97 HE3 0.18 0.02 -0.58 -0.04 7.59 7.17 3dl3H1 TRP 97 HZ2 -0.11 -0.01 -0.08 -0.04 7.44 7.20 3dl3H1 TRP 97 HZ3 0.04 0.23 0.03 -0.04 7.13 7.39 3dl3H1 TRP 97 HH2 -0.03 -0.00 -0.03 -0.04 7.19 7.08 3dl3H1 SER 98 H 0.18 0.65 0.35 -0.55 8.46 9.10 3dl3H1 SER 98 HA -0.81 0.23 0.64 -0.75 4.49 3.79 3dl3H1 SER 98 HB2 -0.05 0.03 -0.15 -0.04 3.95 3.73 3dl3H1 SER 98 HB3 -0.17 -0.02 -0.02 -0.04 3.93 3.68 3dl3H1 ASP 99 H -0.90 0.25 0.12 -0.55 8.40 7.32 3dl3H1 ASP 99 HA -0.50 0.26 0.81 -0.75 4.63 4.45 3dl3H1 ASP 99 HB2 -1.89 0.01 -0.14 -0.04 2.71 0.65 3dl3H1 ASP 99 HB3 -0.50 0.00 0.07 -0.04 2.70 2.23