============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 10 1.000 -27.511 2.110 -15.461 -99.200 -91.000 PHE 14 1.000 -18.300 -0.804 -8.298 -99.200 -91.000 TYR 29 0.840 -6.431 -12.616 -7.552 -99.200 -91.000 TRP 37 1.040 0.052 -6.091 -10.890 -99.200 -91.000 TRP6 37 1.020 0.646 -4.548 -12.572 -99.200 -91.000 HIS 38 0.900 -4.631 -10.892 -16.564 -99.200 -91.000 PHE 42 1.000 3.861 -8.561 -11.027 -99.200 -91.000 PHE 48 1.000 8.725 -5.156 -21.833 -99.200 -91.000 PHE 51 1.000 9.144 -9.242 -12.614 -99.200 -91.000 PHE 56 1.000 6.759 -6.943 -7.003 -99.200 -91.000 PHE 57 1.000 14.323 -6.677 -6.071 -99.200 -91.000 PHE 64 1.000 10.930 -1.032 -14.351 -99.200 -91.000 HIS 68 0.900 16.976 -3.988 -17.352 -99.200 -91.000 TYR 69 0.840 14.554 -2.406 -7.247 -99.200 -91.000 HIS 70 0.900 20.050 -4.642 -7.083 -99.200 -91.000 HIS 71 0.900 21.486 0.928 -15.438 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x3hA20 GLY 1 HA2 -0.00 -0.08 0.22 -0.51 4.01 3.64 1x3hA20 GLY 1 HA3 -0.00 -0.04 0.13 -0.51 4.01 3.59 1x3hA20 SER 2 H -0.00 0.18 0.10 -0.55 8.46 8.19 1x3hA20 SER 2 HA 0.00 0.11 0.66 -0.75 4.49 4.51 1x3hA20 SER 2 HB2 0.00 -0.05 -0.01 -0.04 3.95 3.85 1x3hA20 SER 2 HB3 0.00 -0.01 0.02 -0.04 3.93 3.90 1x3hA20 SER 3 H 0.00 0.32 0.20 -0.55 8.46 8.43 1x3hA20 SER 3 HA -0.00 0.08 0.45 -0.75 4.49 4.27 1x3hA20 SER 3 HB2 -0.00 0.11 -0.30 -0.04 3.95 3.71 1x3hA20 SER 3 HB3 -0.00 0.00 -0.10 -0.04 3.93 3.78 1x3hA20 GLY 4 H -0.00 0.10 0.06 -0.55 8.43 8.04 1x3hA20 GLY 4 HA2 -0.00 -0.03 0.36 -0.51 4.01 3.82 1x3hA20 GLY 4 HA3 0.00 0.25 0.97 -0.51 4.01 4.72 1x3hA20 SER 5 H -0.01 0.17 0.10 -0.55 8.46 8.18 1x3hA20 SER 5 HA 0.01 0.11 0.60 -0.75 4.49 4.45 1x3hA20 SER 5 HB2 -0.01 -0.08 -0.04 -0.04 3.95 3.78 1x3hA20 SER 5 HB3 -0.01 0.04 -0.05 -0.04 3.93 3.87 1x3hA20 SER 6 H 0.00 0.28 0.15 -0.55 8.46 8.35 1x3hA20 SER 6 HA -0.06 0.15 0.81 -0.75 4.49 4.64 1x3hA20 SER 6 HB2 -0.01 -0.01 -0.17 -0.04 3.95 3.71 1x3hA20 SER 6 HB3 -0.01 0.05 -0.05 -0.04 3.93 3.88 1x3hA20 GLY 7 H -0.17 0.06 0.12 -0.55 8.43 7.90 1x3hA20 GLY 7 HA2 -0.75 -0.01 0.26 -0.51 4.01 3.01 1x3hA20 GLY 7 HA3 -0.46 0.25 0.83 -0.51 4.01 4.12 1x3hA20 LYS 8 H -0.27 0.01 0.10 -0.55 8.42 7.70 1x3hA20 LYS 8 HA -0.13 0.20 0.59 -0.75 4.32 4.22 1x3hA20 LYS 8 HB2 -0.12 -0.06 0.15 -0.04 1.87 1.79 1x3hA20 LYS 8 HB3 -0.08 0.06 0.01 -0.04 1.79 1.74 1x3hA20 LYS 8 HG2 -0.10 -0.10 -0.07 -0.04 1.46 1.14 1x3hA20 LYS 8 HG3 -0.07 0.03 0.02 -0.04 1.46 1.40 1x3hA20 LYS 8 HD2 -0.05 0.02 -0.01 -0.04 1.69 1.61 1x3hA20 LYS 8 HD3 -0.05 0.04 -0.08 -0.04 1.68 1.55 1x3hA20 LYS 8 HE2 -0.04 0.01 -0.07 -0.04 2.99 2.85 1x3hA20 LYS 8 HE3 -0.04 -0.00 -0.02 -0.04 2.99 2.89 1x3hA20 ASP 9 H -0.22 0.03 -0.01 -0.55 8.40 7.65 1x3hA20 ASP 9 HA -0.07 0.24 0.92 -0.75 4.63 4.96 1x3hA20 ASP 9 HB2 -0.05 0.07 0.10 -0.04 2.71 2.78 1x3hA20 ASP 9 HB3 -0.06 0.02 -0.03 -0.04 2.70 2.58 1x3hA20 PHE 10 H -0.01 0.21 -0.16 -0.55 8.34 7.82 1x3hA20 PHE 10 HA -0.03 0.02 0.33 -0.75 4.62 4.20 1x3hA20 PHE 10 HB2 -0.00 0.05 -0.03 -0.04 3.15 3.13 1x3hA20 PHE 10 HB3 -0.00 0.01 0.05 -0.04 3.06 3.07 1x3hA20 PHE 10 HD2 -0.00 0.01 -0.01 -0.04 7.28 7.23 1x3hA20 PHE 10 HE2 -0.00 0.04 0.01 -0.04 7.38 7.39 1x3hA20 PHE 10 HZ -0.00 0.06 0.06 -0.04 7.32 7.39 1x3hA20 LEU 11 H 0.20 0.08 0.10 -0.55 8.37 8.20 1x3hA20 LEU 11 HA -0.13 0.03 0.38 -0.75 4.35 3.87 1x3hA20 LEU 11 HB2 0.10 -0.03 0.17 -0.04 1.64 1.84 1x3hA20 LEU 11 HB3 -0.17 0.06 -0.03 -0.04 1.64 1.46 1x3hA20 LEU 11 HG -0.02 -0.04 0.08 -0.04 1.64 1.62 1x3hA20 LEU 11 HD13 0.13 0.00 0.03 -0.04 0.93 1.04 1x3hA20 LEU 11 HD23 -0.42 0.02 0.00 -0.04 0.89 0.46 1x3hA20 ALA 12 H -0.09 0.08 0.28 -0.55 8.40 8.13 1x3hA20 ALA 12 HA 0.06 0.18 0.87 -0.75 4.34 4.70 1x3hA20 ALA 12 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 1x3hA20 MET 13 H -0.11 0.05 0.17 -0.55 8.47 8.04 1x3hA20 MET 13 HA 0.03 0.18 0.86 -0.75 4.52 4.84 1x3hA20 MET 13 HB2 -0.08 -0.02 0.11 -0.04 2.15 2.12 1x3hA20 MET 13 HB3 -0.04 0.04 -0.04 -0.04 2.03 1.96 1x3hA20 MET 13 HG2 -0.01 0.05 -0.03 -0.04 2.63 2.59 1x3hA20 MET 13 HG3 -0.02 -0.07 -0.14 -0.04 2.56 2.29 1x3hA20 MET 13 HE3 -0.01 0.00 -0.02 -0.04 2.10 2.03 1x3hA20 PHE 14 H 0.14 0.21 0.10 -0.55 8.34 8.24 1x3hA20 PHE 14 HA -0.03 0.17 0.95 -0.75 4.62 4.95 1x3hA20 PHE 14 HB2 -0.02 -0.00 0.09 -0.04 3.15 3.18 1x3hA20 PHE 14 HB3 -0.03 0.01 -0.04 -0.04 3.06 2.97 1x3hA20 PHE 14 HD2 -0.02 0.03 -0.17 -0.04 7.28 7.09 1x3hA20 PHE 14 HE2 -0.01 0.04 -0.12 -0.04 7.38 7.26 1x3hA20 PHE 14 HZ -0.00 -0.03 -0.05 -0.04 7.32 7.20 1x3hA20 SER 15 H -0.02 0.27 0.12 -0.55 8.46 8.29 1x3hA20 SER 15 HA -0.01 0.15 0.72 -0.75 4.49 4.60 1x3hA20 SER 15 HB2 -0.07 -0.05 -0.07 -0.04 3.95 3.72 1x3hA20 SER 15 HB3 -0.10 0.11 0.06 -0.04 3.93 3.96 1x3hA20 PRO 16 HA -0.09 0.09 0.44 -0.51 4.44 4.37 1x3hA20 PRO 16 HB2 -0.17 -0.03 0.05 -0.04 2.28 2.09 1x3hA20 PRO 16 HB3 -0.10 0.06 0.13 -0.04 2.02 2.06 1x3hA20 PRO 16 HG2 -0.23 0.05 0.02 -0.04 2.03 1.83 1x3hA20 PRO 16 HG3 -0.12 0.05 0.04 -0.04 2.03 1.96 1x3hA20 PRO 16 HD2 -0.13 0.13 0.23 -0.04 3.68 3.88 1x3hA20 PRO 16 HD3 -0.06 0.14 0.16 -0.04 3.65 3.85 1x3hA20 LYS 17 H -0.18 0.21 0.18 -0.55 8.42 8.07 1x3hA20 LYS 17 HA -0.19 0.15 0.83 -0.75 4.32 4.35 1x3hA20 LYS 17 HB2 -0.14 -0.00 -0.16 -0.04 1.87 1.53 1x3hA20 LYS 17 HB3 -0.12 -0.08 -0.57 -0.04 1.79 0.98 1x3hA20 LYS 17 HG2 -0.10 0.12 -0.56 -0.04 1.46 0.87 1x3hA20 LYS 17 HG3 -0.10 -0.05 -0.34 -0.04 1.46 0.94 1x3hA20 LYS 17 HD2 -0.07 -0.01 -0.11 -0.04 1.69 1.46 1x3hA20 LYS 17 HD3 -0.07 0.02 -0.19 -0.04 1.68 1.39 1x3hA20 LYS 17 HE2 -0.06 0.01 -0.23 -0.04 2.99 2.67 1x3hA20 LYS 17 HE3 -0.07 -0.04 -0.13 -0.04 2.99 2.71 1x3hA20 CYS 18 H -0.31 0.54 0.22 -0.55 8.50 8.40 1x3hA20 CYS 18 HA -0.47 0.18 0.29 -0.75 4.58 3.83 1x3hA20 CYS 18 HB2 -0.78 0.07 -0.01 -0.04 2.97 2.21 1x3hA20 CYS 18 HB3 -0.30 -0.05 0.20 -0.04 2.97 2.78 1x3hA20 GLY 19 H -1.23 0.23 0.33 -0.55 8.43 7.21 1x3hA20 GLY 19 HA2 -0.52 0.19 0.55 -0.51 4.01 3.72 1x3hA20 GLY 19 HA3 -1.78 0.07 0.46 -0.51 4.01 2.25 1x3hA20 GLY 20 H -0.09 0.06 -0.85 -0.55 8.43 7.00 1x3hA20 GLY 20 HA2 0.15 0.27 0.74 -0.51 4.01 4.67 1x3hA20 GLY 20 HA3 0.22 -0.03 0.23 -0.51 4.01 3.92 1x3hA20 CYS 21 H 0.09 -0.06 0.10 -0.55 8.50 8.07 1x3hA20 CYS 21 HA 0.05 0.28 0.77 -0.75 4.58 4.93 1x3hA20 CYS 21 HB2 0.13 -0.06 -0.02 -0.04 2.97 2.98 1x3hA20 CYS 21 HB3 0.07 0.09 0.09 -0.04 2.97 3.18 1x3hA20 ASN 22 H -0.04 -0.00 -0.02 -0.55 8.53 7.92 1x3hA20 ASN 22 HA -0.09 0.15 0.25 -0.75 4.76 4.31 1x3hA20 ASN 22 HB2 -0.02 0.23 0.07 -0.04 2.88 3.12 1x3hA20 ASN 22 HB3 -0.04 -0.02 0.15 -0.04 2.79 2.83 1x3hA20 ASN 22 HD21 -0.00 0.03 -0.16 -0.04 7.03 6.86 1x3hA20 ASN 22 HD22 -0.00 0.02 -0.14 -0.04 7.74 7.58 1x3hA20 ARG 23 H -0.04 -0.11 -0.06 -0.55 8.46 7.69 1x3hA20 ARG 23 HA -0.01 0.33 0.89 -0.75 4.34 4.78 1x3hA20 ARG 23 HB2 0.21 -0.18 -0.03 -0.04 1.90 1.85 1x3hA20 ARG 23 HB3 0.11 0.09 -0.10 -0.04 1.80 1.86 1x3hA20 ARG 23 HG2 0.02 0.12 -0.04 -0.04 1.67 1.73 1x3hA20 ARG 23 HG3 0.06 0.02 -0.18 -0.04 1.67 1.53 1x3hA20 ARG 23 HD2 0.03 0.00 -0.03 -0.04 3.22 3.18 1x3hA20 ARG 23 HD3 0.07 -0.06 -0.04 -0.04 3.22 3.15 1x3hA20 PRO 24 HA -0.10 0.32 0.51 -0.51 4.44 4.66 1x3hA20 PRO 24 HB2 -0.06 0.01 -0.00 -0.04 2.28 2.19 1x3hA20 PRO 24 HB3 -0.07 0.08 0.05 -0.04 2.02 2.04 1x3hA20 PRO 24 HG2 -0.02 -0.02 0.14 -0.04 2.03 2.10 1x3hA20 PRO 24 HG3 -0.04 0.05 0.09 -0.04 2.03 2.09 1x3hA20 PRO 24 HD2 -0.00 0.06 0.20 -0.04 3.68 3.89 1x3hA20 PRO 24 HD3 -0.04 0.22 0.19 -0.04 3.65 3.98 1x3hA20 VAL 25 H -0.17 0.28 0.25 -0.55 8.24 8.05 1x3hA20 VAL 25 HA 0.01 0.06 0.61 -0.75 4.13 4.06 1x3hA20 VAL 25 HB -0.07 0.01 -0.15 -0.04 2.12 1.87 1x3hA20 VAL 25 HG13 -0.28 0.02 -0.09 -0.04 0.97 0.57 1x3hA20 VAL 25 HG23 -0.27 0.00 -0.08 -0.04 0.95 0.56 1x3hA20 LEU 26 H 0.02 0.08 0.12 -0.55 8.37 8.04 1x3hA20 LEU 26 HA -0.17 0.22 0.86 -0.75 4.35 4.51 1x3hA20 LEU 26 HB2 0.01 -0.07 0.08 -0.04 1.64 1.62 1x3hA20 LEU 26 HB3 -0.02 0.01 0.00 -0.04 1.64 1.59 1x3hA20 LEU 26 HG -0.08 0.13 -0.48 -0.04 1.64 1.17 1x3hA20 LEU 26 HD13 -0.02 -0.04 -0.11 -0.04 0.93 0.73 1x3hA20 LEU 26 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.74 1x3hA20 GLU 27 H 0.07 0.10 0.17 -0.55 8.60 8.40 1x3hA20 GLU 27 HA 0.14 0.19 0.96 -0.75 4.29 4.82 1x3hA20 GLU 27 HB2 0.06 0.03 0.02 -0.04 2.09 2.15 1x3hA20 GLU 27 HB3 0.05 0.05 0.02 -0.04 1.99 2.07 1x3hA20 GLU 27 HG2 0.03 0.04 0.03 -0.04 2.34 2.40 1x3hA20 GLU 27 HG3 0.05 -0.08 0.14 -0.04 2.34 2.41 1x3hA20 ASN 28 H 0.08 0.17 0.15 -0.55 8.53 8.39 1x3hA20 ASN 28 HA 0.02 0.05 0.34 -0.75 4.76 4.42 1x3hA20 ASN 28 HB2 0.07 0.20 0.04 -0.04 2.88 3.15 1x3hA20 ASN 28 HB3 0.05 -0.02 0.22 -0.04 2.79 3.00 1x3hA20 ASN 28 HD21 0.02 0.01 0.03 -0.04 7.03 7.05 1x3hA20 ASN 28 HD22 0.02 0.01 0.00 -0.04 7.74 7.73 1x3hA20 TYR 29 H 0.03 0.11 -0.10 -0.55 8.29 7.78 1x3hA20 TYR 29 HA 0.05 0.20 0.97 -0.75 4.56 5.02 1x3hA20 TYR 29 HB2 -0.04 0.05 0.04 -0.04 3.06 3.06 1x3hA20 TYR 29 HB3 0.01 -0.10 -0.37 -0.04 2.98 2.48 1x3hA20 TYR 29 HD2 -0.03 0.09 -0.27 -0.04 7.15 6.90 1x3hA20 TYR 29 HE2 -0.02 0.01 -0.10 -0.04 6.85 6.70 1x3hA20 LEU 30 H 0.10 0.41 0.18 -0.55 8.37 8.51 1x3hA20 LEU 30 HA -0.22 0.24 0.81 -0.75 4.35 4.43 1x3hA20 LEU 30 HB2 -0.27 -0.10 -0.14 -0.04 1.64 1.09 1x3hA20 LEU 30 HB3 -0.28 0.02 -0.00 -0.04 1.64 1.34 1x3hA20 LEU 30 HG -0.06 0.06 -0.35 -0.04 1.64 1.26 1x3hA20 LEU 30 HD13 0.08 0.06 -0.67 -0.04 0.93 0.37 1x3hA20 LEU 30 HD23 -0.09 0.02 -0.16 -0.04 0.89 0.63 1x3hA20 SER 31 H -0.16 0.18 0.04 -0.55 8.46 7.98 1x3hA20 SER 31 HA 0.08 0.37 1.04 -0.75 4.49 5.23 1x3hA20 SER 31 HB2 -0.04 -0.04 0.07 -0.04 3.95 3.89 1x3hA20 SER 31 HB3 0.02 -0.02 0.01 -0.04 3.93 3.91 1x3hA20 ALA 32 H 0.23 0.48 0.08 -0.55 8.40 8.65 1x3hA20 ALA 32 HA 0.01 0.17 0.89 -0.75 4.34 4.65 1x3hA20 ALA 32 HB3 -0.52 0.00 -0.11 -0.04 1.41 0.73 1x3hA20 MET 33 H 0.25 0.15 0.09 -0.55 8.47 8.42 1x3hA20 MET 33 HA 0.19 0.03 0.30 -0.75 4.52 4.28 1x3hA20 MET 33 HB2 0.47 0.13 -0.22 -0.04 2.15 2.50 1x3hA20 MET 33 HB3 0.25 0.06 0.13 -0.04 2.03 2.43 1x3hA20 MET 33 HG2 0.23 -0.01 -0.02 -0.04 2.63 2.78 1x3hA20 MET 33 HG3 0.34 -0.07 -0.17 -0.04 2.56 2.61 1x3hA20 MET 33 HE3 0.12 -0.03 -0.32 -0.04 2.10 1.83 1x3hA20 ASP 34 H 0.12 0.03 -0.27 -0.55 8.40 7.72 1x3hA20 ASP 34 HA 0.06 -0.00 0.19 -0.75 4.63 4.12 1x3hA20 ASP 34 HB2 0.07 0.18 -0.13 -0.04 2.71 2.79 1x3hA20 ASP 34 HB3 0.04 0.00 0.17 -0.04 2.70 2.87 1x3hA20 THR 35 H 0.14 0.33 -0.63 -0.55 8.28 7.56 1x3hA20 THR 35 HA -0.03 0.11 0.69 -0.75 4.39 4.40 1x3hA20 THR 35 HB -0.00 0.13 -0.16 -0.04 4.32 4.24 1x3hA20 THR 35 HG23 -0.07 -0.04 -0.16 -0.04 1.22 0.91 1x3hA20 VAL 36 H -0.25 0.17 0.16 -0.55 8.24 7.76 1x3hA20 VAL 36 HA 0.06 0.36 1.05 -0.75 4.13 4.84 1x3hA20 VAL 36 HB 0.02 0.04 0.06 -0.04 2.12 2.20 1x3hA20 VAL 36 HG13 -0.08 0.02 -0.12 -0.04 0.97 0.74 1x3hA20 VAL 36 HG23 -0.27 -0.02 -0.33 -0.04 0.95 0.30 1x3hA20 TRP 37 H 0.10 0.47 0.22 -0.55 7.97 8.21 1x3hA20 TRP 37 HA -0.12 -0.03 0.81 -0.75 4.62 4.51 1x3hA20 TRP 37 HB2 -0.55 0.01 -0.12 -0.04 3.23 2.53 1x3hA20 TRP 37 HB3 -0.04 -0.09 0.14 -0.04 3.23 3.20 1x3hA20 TRP 37 HD1 -0.35 -0.15 -0.46 -0.04 7.22 6.22 1x3hA20 TRP 37 HE1 -0.02 0.20 -0.31 -0.04 10.20 10.03 1x3hA20 TRP 37 HE3 0.19 -0.14 -0.05 -0.04 7.59 7.54 1x3hA20 TRP 37 HZ2 0.11 0.04 -0.07 -0.04 7.44 7.48 1x3hA20 TRP 37 HZ3 0.12 0.25 -0.09 -0.04 7.13 7.37 1x3hA20 TRP 37 HH2 0.09 0.13 0.09 -0.04 7.19 7.45 1x3hA20 HIS 38 H 0.40 0.10 0.22 -0.55 8.41 8.59 1x3hA20 HIS 38 HA 0.12 0.39 1.02 -0.75 4.63 5.42 1x3hA20 HIS 38 HB2 0.17 -0.07 0.21 -0.04 3.26 3.53 1x3hA20 HIS 38 HB3 0.11 -0.07 0.10 -0.04 3.20 3.30 1x3hA20 HIS 38 HD2 0.07 0.18 0.09 -0.04 6.97 7.27 1x3hA20 HIS 38 HE1 0.01 0.02 -0.07 -0.04 7.75 7.67 1x3hA20 PRO 39 HA 0.13 0.09 0.34 -0.51 4.44 4.49 1x3hA20 PRO 39 HB2 0.06 0.03 0.12 -0.04 2.28 2.45 1x3hA20 PRO 39 HB3 0.07 0.02 0.06 -0.04 2.02 2.13 1x3hA20 PRO 39 HG2 0.07 -0.03 0.04 -0.04 2.03 2.07 1x3hA20 PRO 39 HG3 0.09 0.27 0.21 -0.04 2.03 2.56 1x3hA20 PRO 39 HD2 0.26 0.01 0.31 -0.04 3.68 4.21 1x3hA20 PRO 39 HD3 0.21 0.33 0.43 -0.04 3.65 4.57 1x3hA20 GLU 40 H 0.18 -0.27 -0.98 -0.55 8.60 6.99 1x3hA20 GLU 40 HA 0.06 0.25 0.82 -0.75 4.29 4.67 1x3hA20 GLU 40 HB2 0.02 0.06 0.01 -0.04 2.09 2.13 1x3hA20 GLU 40 HB3 0.02 0.02 -0.15 -0.04 1.99 1.83 1x3hA20 GLU 40 HG2 -0.04 -0.09 -0.04 -0.04 2.34 2.14 1x3hA20 GLU 40 HG3 0.06 0.06 -0.27 -0.04 2.34 2.14 1x3hA20 CYS 41 H 0.23 -0.21 -0.02 -0.55 8.50 7.96 1x3hA20 CYS 41 HA 0.14 0.24 0.60 -0.75 4.58 4.80 1x3hA20 CYS 41 HB2 0.38 -0.15 0.11 -0.04 2.97 3.26 1x3hA20 CYS 41 HB3 0.25 0.10 0.02 -0.04 2.97 3.30 1x3hA20 PHE 42 H 0.39 0.23 0.13 -0.55 8.34 8.53 1x3hA20 PHE 42 HA -0.05 0.01 0.32 -0.75 4.62 4.15 1x3hA20 PHE 42 HB2 0.11 -0.04 0.11 -0.04 3.15 3.29 1x3hA20 PHE 42 HB3 0.04 -0.00 0.07 -0.04 3.06 3.13 1x3hA20 PHE 42 HD2 -0.52 0.01 -0.08 -0.04 7.28 6.64 1x3hA20 PHE 42 HE2 -1.27 0.03 -0.12 -0.04 7.38 5.98 1x3hA20 PHE 42 HZ -1.77 -0.05 -0.14 -0.04 7.32 5.33 1x3hA20 VAL 43 H -0.11 0.25 0.31 -0.55 8.24 8.15 1x3hA20 VAL 43 HA -0.95 0.05 0.50 -0.75 4.13 2.96 1x3hA20 VAL 43 HB -0.26 -0.10 -0.36 -0.04 2.12 1.36 1x3hA20 VAL 43 HG13 -0.10 -0.05 -0.65 -0.04 0.97 0.12 1x3hA20 VAL 43 HG23 0.15 -0.01 -0.10 -0.04 0.95 0.95 1x3hA20 CYS 44 H -0.62 0.35 0.09 -0.55 8.50 7.76 1x3hA20 CYS 44 HA 0.06 0.21 0.25 -0.75 4.58 4.35 1x3hA20 CYS 44 HB2 0.07 0.12 0.10 -0.04 2.97 3.22 1x3hA20 CYS 44 HB3 -0.08 -0.28 0.15 -0.04 2.97 2.72 1x3hA20 GLY 45 H -0.29 0.01 0.34 -0.55 8.43 7.95 1x3hA20 GLY 45 HA2 -0.66 0.29 0.79 -0.51 4.01 3.92 1x3hA20 GLY 45 HA3 -0.38 0.08 0.36 -0.51 4.01 3.56 1x3hA20 ASP 46 H -0.01 -0.18 0.13 -0.55 8.40 7.79 1x3hA20 ASP 46 HA -0.18 0.30 0.74 -0.75 4.63 4.74 1x3hA20 ASP 46 HB2 -0.17 -0.21 0.22 -0.04 2.71 2.51 1x3hA20 ASP 46 HB3 -0.37 0.08 0.02 -0.04 2.70 2.39 1x3hA20 CYS 47 H 0.18 -0.09 0.11 -0.55 8.50 8.15 1x3hA20 CYS 47 HA 0.16 0.23 0.50 -0.75 4.58 4.72 1x3hA20 CYS 47 HB2 0.07 0.10 0.02 -0.04 2.97 3.11 1x3hA20 CYS 47 HB3 0.18 0.01 0.08 -0.04 2.97 3.20 1x3hA20 PHE 48 H -0.20 -0.23 -0.42 -0.55 8.34 6.94 1x3hA20 PHE 48 HA -0.07 0.34 0.10 -0.75 4.62 4.23 1x3hA20 PHE 48 HB2 -0.00 0.22 -0.20 -0.04 3.15 3.13 1x3hA20 PHE 48 HB3 -0.03 -0.02 0.12 -0.04 3.06 3.09 1x3hA20 PHE 48 HD2 -0.00 0.04 -0.19 -0.04 7.28 7.09 1x3hA20 PHE 48 HE2 0.02 -0.05 0.03 -0.04 7.38 7.33 1x3hA20 PHE 48 HZ 0.03 -0.07 0.07 -0.04 7.32 7.30 1x3hA20 THR 49 H -0.12 -0.18 -0.06 -0.55 8.28 7.38 1x3hA20 THR 49 HA -0.08 0.26 0.73 -0.75 4.39 4.55 1x3hA20 THR 49 HB -0.04 -0.01 -0.06 -0.04 4.32 4.17 1x3hA20 THR 49 HG23 -0.16 -0.03 -0.12 -0.04 1.22 0.86 1x3hA20 SER 50 H -0.13 0.12 0.14 -0.55 8.46 8.04 1x3hA20 SER 50 HA -0.30 0.25 0.48 -0.75 4.49 4.17 1x3hA20 SER 50 HB2 -0.06 0.14 0.09 -0.04 3.95 4.07 1x3hA20 SER 50 HB3 -0.06 -0.04 0.14 -0.04 3.93 3.93 1x3hA20 PHE 51 H -0.10 0.32 0.08 -0.55 8.34 8.09 1x3hA20 PHE 51 HA 0.01 0.18 0.69 -0.75 4.62 4.75 1x3hA20 PHE 51 HB2 -0.03 0.01 -0.00 -0.04 3.15 3.08 1x3hA20 PHE 51 HB3 0.01 0.07 0.00 -0.04 3.06 3.11 1x3hA20 PHE 51 HD2 -0.45 0.08 -0.27 -0.04 7.28 6.60 1x3hA20 PHE 51 HE2 -0.33 -0.06 -0.45 -0.04 7.38 6.51 1x3hA20 PHE 51 HZ -0.16 -0.22 -0.57 -0.04 7.32 6.33 1x3hA20 SER 52 H 0.06 0.03 -0.42 -0.55 8.46 7.58 1x3hA20 SER 52 HA 0.08 0.17 0.63 -0.75 4.49 4.62 1x3hA20 SER 52 HB2 0.05 0.02 0.05 -0.04 3.95 4.03 1x3hA20 SER 52 HB3 0.03 -0.07 0.09 -0.04 3.93 3.94 1x3hA20 THR 53 H 0.05 0.06 -0.04 -0.55 8.28 7.80 1x3hA20 THR 53 HA 0.04 0.14 0.51 -0.75 4.39 4.33 1x3hA20 THR 53 HB 0.03 0.02 0.19 -0.04 4.32 4.52 1x3hA20 THR 53 HG23 0.02 -0.01 0.02 -0.04 1.22 1.21 1x3hA20 GLY 54 H 0.08 0.51 -1.03 -0.55 8.43 7.45 1x3hA20 GLY 54 HA2 0.07 -0.02 0.28 -0.51 4.01 3.83 1x3hA20 GLY 54 HA3 0.11 0.07 0.40 -0.51 4.01 4.07 1x3hA20 SER 55 H 0.05 0.05 0.10 -0.55 8.46 8.11 1x3hA20 SER 55 HA 0.04 0.17 0.51 -0.75 4.49 4.46 1x3hA20 SER 55 HB2 -0.11 -0.04 0.10 -0.04 3.95 3.87 1x3hA20 SER 55 HB3 -0.26 0.05 0.14 -0.04 3.93 3.82 1x3hA20 PHE 56 H 0.03 0.16 0.19 -0.55 8.34 8.17 1x3hA20 PHE 56 HA -0.53 0.20 0.92 -0.75 4.62 4.46 1x3hA20 PHE 56 HB2 -1.44 0.03 0.03 -0.04 3.15 1.73 1x3hA20 PHE 56 HB3 -0.61 0.06 -0.09 -0.04 3.06 2.38 1x3hA20 PHE 56 HD2 -0.41 -0.01 -0.04 -0.04 7.28 6.78 1x3hA20 PHE 56 HE2 -0.10 0.01 -0.09 -0.04 7.38 7.16 1x3hA20 PHE 56 HZ -0.04 -0.12 -0.01 -0.04 7.32 7.11 1x3hA20 PHE 57 H -0.38 0.41 0.17 -0.55 8.34 7.98 1x3hA20 PHE 57 HA -0.94 0.17 0.95 -0.75 4.62 4.05 1x3hA20 PHE 57 HB2 -1.00 -0.05 -0.11 -0.04 3.15 1.94 1x3hA20 PHE 57 HB3 -2.73 0.11 -0.11 -0.04 3.06 0.28 1x3hA20 PHE 57 HD2 -0.59 -0.00 -0.16 -0.04 7.28 6.49 1x3hA20 PHE 57 HE2 -0.10 0.01 -0.10 -0.04 7.38 7.14 1x3hA20 PHE 57 HZ -0.07 0.01 -0.07 -0.04 7.32 7.16 1x3hA20 GLU 58 H -0.56 0.17 0.11 -0.55 8.60 7.78 1x3hA20 GLU 58 HA -0.05 0.14 0.59 -0.75 4.29 4.21 1x3hA20 GLU 58 HB2 -0.12 -0.01 0.01 -0.04 2.09 1.92 1x3hA20 GLU 58 HB3 -0.12 0.03 0.13 -0.04 1.99 1.99 1x3hA20 GLU 58 HG2 0.07 -0.05 -0.30 -0.04 2.34 2.03 1x3hA20 GLU 58 HG3 0.10 -0.03 -0.09 -0.04 2.34 2.29 1x3hA20 LEU 59 H 0.20 0.41 0.16 -0.55 8.37 8.59 1x3hA20 LEU 59 HA 0.18 0.12 0.80 -0.75 4.35 4.70 1x3hA20 LEU 59 HB2 0.41 0.03 -0.23 -0.04 1.64 1.81 1x3hA20 LEU 59 HB3 0.38 0.05 0.08 -0.04 1.64 2.11 1x3hA20 LEU 59 HG 0.01 0.02 -0.24 -0.04 1.64 1.39 1x3hA20 LEU 59 HD13 -0.10 0.03 -0.01 -0.04 0.93 0.81 1x3hA20 LEU 59 HD23 -0.34 -0.01 -0.10 -0.04 0.89 0.41 1x3hA20 ASP 60 H 0.10 0.19 0.08 -0.55 8.40 8.22 1x3hA20 ASP 60 HA 0.08 0.04 0.31 -0.75 4.63 4.30 1x3hA20 ASP 60 HB2 0.11 0.11 -0.34 -0.04 2.71 2.54 1x3hA20 ASP 60 HB3 0.09 0.04 0.21 -0.04 2.70 3.00 1x3hA20 GLY 61 H 0.12 -0.03 -0.29 -0.55 8.43 7.68 1x3hA20 GLY 61 HA2 0.14 -0.05 0.21 -0.51 4.01 3.80 1x3hA20 GLY 61 HA3 0.13 0.11 0.39 -0.51 4.01 4.13 1x3hA20 ARG 62 H 0.16 -0.03 -0.34 -0.55 8.46 7.70 1x3hA20 ARG 62 HA 0.02 0.20 0.75 -0.75 4.34 4.56 1x3hA20 ARG 62 HB2 0.35 0.20 -0.05 -0.04 1.90 2.36 1x3hA20 ARG 62 HB3 -0.27 -0.07 -0.08 -0.04 1.80 1.34 1x3hA20 ARG 62 HG2 0.11 0.24 -0.08 -0.04 1.67 1.91 1x3hA20 ARG 62 HG3 0.16 -0.04 -0.06 -0.04 1.67 1.70 1x3hA20 ARG 62 HD2 -0.13 0.02 0.09 -0.04 3.22 3.16 1x3hA20 ARG 62 HD3 0.07 0.01 0.07 -0.04 3.22 3.34 1x3hA20 PRO 63 HA -0.16 0.02 0.44 -0.51 4.44 4.23 1x3hA20 PRO 63 HB2 -0.41 0.06 -0.18 -0.04 2.28 1.71 1x3hA20 PRO 63 HB3 -0.63 -0.05 -0.02 -0.04 2.02 1.28 1x3hA20 PRO 63 HG2 -0.35 0.19 0.13 -0.04 2.03 1.96 1x3hA20 PRO 63 HG3 -0.63 -0.01 0.05 -0.04 2.03 1.40 1x3hA20 PRO 63 HD2 -0.20 0.17 0.22 -0.04 3.68 3.83 1x3hA20 PRO 63 HD3 -0.17 0.13 0.08 -0.04 3.65 3.65 1x3hA20 PHE 64 H -0.07 0.41 0.33 -0.55 8.34 8.46 1x3hA20 PHE 64 HA 0.15 -0.09 0.89 -0.75 4.62 4.82 1x3hA20 PHE 64 HB2 0.10 0.17 0.04 -0.04 3.15 3.41 1x3hA20 PHE 64 HB3 0.12 -0.20 0.19 -0.04 3.06 3.13 1x3hA20 PHE 64 HD2 0.03 -0.09 0.07 -0.04 7.28 7.25 1x3hA20 PHE 64 HE2 -0.05 0.08 -0.03 -0.04 7.38 7.34 1x3hA20 PHE 64 HZ -0.03 0.07 -0.05 -0.04 7.32 7.27 1x3hA20 CYS 65 H 0.40 0.00 0.24 -0.55 8.50 8.60 1x3hA20 CYS 65 HA 0.38 0.33 0.85 -0.75 4.58 5.39 1x3hA20 CYS 65 HB2 0.18 0.09 0.13 -0.04 2.97 3.32 1x3hA20 CYS 65 HB3 0.26 0.04 0.08 -0.04 2.97 3.30 1x3hA20 GLU 66 H 0.13 0.27 0.13 -0.55 8.60 8.58 1x3hA20 GLU 66 HA -0.68 0.11 0.29 -0.75 4.29 3.25 1x3hA20 GLU 66 HB2 0.07 0.06 0.10 -0.04 2.09 2.28 1x3hA20 GLU 66 HB3 0.01 -0.02 0.06 -0.04 1.99 2.00 1x3hA20 GLU 66 HG2 -0.22 0.01 -0.05 -0.04 2.34 2.04 1x3hA20 GLU 66 HG3 -0.40 0.03 -0.02 -0.04 2.34 1.91 1x3hA20 LEU 67 H 0.00 0.05 -0.18 -0.55 8.37 7.70 1x3hA20 LEU 67 HA 0.01 0.13 0.33 -0.75 4.35 4.07 1x3hA20 LEU 67 HB2 -0.06 0.05 0.10 -0.04 1.64 1.69 1x3hA20 LEU 67 HB3 -0.20 -0.20 0.11 -0.04 1.64 1.31 1x3hA20 LEU 67 HG -0.20 0.03 -0.01 -0.04 1.64 1.42 1x3hA20 LEU 67 HD13 -0.30 -0.02 -0.29 -0.04 0.93 0.28 1x3hA20 LEU 67 HD23 -0.05 0.02 0.00 -0.04 0.89 0.82 1x3hA20 HIS 68 H -0.07 -0.02 -0.09 -0.55 8.41 7.69 1x3hA20 HIS 68 HA 0.06 0.12 0.47 -0.75 4.63 4.53 1x3hA20 HIS 68 HB2 0.07 -0.17 0.21 -0.04 3.26 3.33 1x3hA20 HIS 68 HB3 -0.08 0.10 0.02 -0.04 3.20 3.19 1x3hA20 HIS 68 HD2 0.10 0.08 0.00 -0.04 6.97 7.10 1x3hA20 HIS 68 HE1 0.03 0.06 -0.03 -0.04 7.75 7.76 1x3hA20 TYR 69 H 0.17 0.42 -0.01 -0.55 8.29 8.31 1x3hA20 TYR 69 HA -0.18 -0.02 0.24 -0.75 4.56 3.85 1x3hA20 TYR 69 HB2 -0.08 -0.09 -0.18 -0.04 3.06 2.67 1x3hA20 TYR 69 HB3 -0.49 0.01 -0.04 -0.04 2.98 2.41 1x3hA20 TYR 69 HD2 -0.67 0.00 -0.20 -0.04 7.15 6.24 1x3hA20 TYR 69 HE2 -0.09 0.12 -0.15 -0.04 6.85 6.70 1x3hA20 HIS 70 H -0.09 0.48 -0.52 -0.55 8.41 7.74 1x3hA20 HIS 70 HA -0.31 -0.01 0.43 -0.75 4.63 4.00 1x3hA20 HIS 70 HB2 -0.07 0.23 0.19 -0.04 3.26 3.57 1x3hA20 HIS 70 HB3 -0.08 -0.03 -0.02 -0.04 3.20 3.03 1x3hA20 HIS 70 HD2 -0.15 0.02 0.02 -0.04 6.97 6.81 1x3hA20 HIS 70 HE1 -0.08 -0.05 -0.03 -0.04 7.75 7.55 1x3hA20 HIS 71 H 0.13 0.30 0.09 -0.55 8.41 8.38 1x3hA20 HIS 71 HA -0.04 0.02 0.41 -0.75 4.63 4.27 1x3hA20 HIS 71 HB2 0.02 -0.04 0.16 -0.04 3.26 3.35 1x3hA20 HIS 71 HB3 0.02 -0.08 0.26 -0.04 3.20 3.37 1x3hA20 HIS 71 HD2 -0.03 0.10 0.02 -0.04 6.97 7.01 1x3hA20 HIS 71 HE1 -0.02 -0.04 -0.04 -0.04 7.75 7.60 1x3hA20 ARG 72 H -0.16 0.38 -0.08 -0.55 8.46 8.05 1x3hA20 ARG 72 HA -0.43 -0.01 0.25 -0.75 4.34 3.40 1x3hA20 ARG 72 HB2 -0.32 0.04 -0.04 -0.04 1.90 1.55 1x3hA20 ARG 72 HB3 -0.30 0.00 -0.12 -0.04 1.80 1.35 1x3hA20 ARG 72 HG2 -0.37 0.02 -0.02 -0.04 1.67 1.26 1x3hA20 ARG 72 HG3 -0.35 -0.11 -0.09 -0.04 1.67 1.07 1x3hA20 ARG 72 HD2 -0.84 -0.04 -0.09 -0.04 3.22 2.20 1x3hA20 ARG 72 HD3 -0.40 0.05 -0.07 -0.04 3.22 2.76 1x3hA20 ARG 73 H -0.29 0.34 -0.32 -0.55 8.46 7.64 1x3hA20 ARG 73 HA -0.18 -0.10 0.33 -0.75 4.34 3.63 1x3hA20 ARG 73 HB2 -0.24 0.23 0.21 -0.04 1.90 2.06 1x3hA20 ARG 73 HB3 -0.16 -0.09 0.01 -0.04 1.80 1.51 1x3hA20 ARG 73 HG2 -0.28 -0.09 0.05 -0.04 1.67 1.30 1x3hA20 ARG 73 HG3 -0.64 0.13 0.10 -0.04 1.67 1.23 1x3hA20 ARG 73 HD2 -1.03 -0.08 -0.04 -0.04 3.22 2.03 1x3hA20 ARG 73 HD3 -0.51 0.01 -0.01 -0.04 3.22 2.67 1x3hA20 GLY 74 H -0.09 0.44 -0.15 -0.55 8.43 8.08 1x3hA20 GLY 74 HA2 -0.05 -0.07 0.60 -0.51 4.01 3.98 1x3hA20 GLY 74 HA3 -0.02 -0.06 0.33 -0.51 4.01 3.74 1x3hA20 SER 75 H -0.04 0.09 0.26 -0.55 8.46 8.22 1x3hA20 SER 75 HA -0.06 0.13 0.86 -0.75 4.49 4.67 1x3hA20 SER 75 HB2 -0.04 -0.03 0.18 -0.04 3.95 4.03 1x3hA20 SER 75 HB3 -0.04 -0.08 0.02 -0.04 3.93 3.79 1x3hA20 GLY 76 H -0.01 0.06 0.14 -0.55 8.43 8.08 1x3hA20 GLY 76 HA2 0.00 -0.06 0.38 -0.51 4.01 3.82 1x3hA20 GLY 76 HA3 -0.01 0.12 0.55 -0.51 4.01 4.17 1x3hA20 PRO 77 HA 0.00 0.10 0.38 -0.51 4.44 4.41 1x3hA20 PRO 77 HB2 -0.01 -0.05 0.06 -0.04 2.28 2.24 1x3hA20 PRO 77 HB3 -0.00 0.04 0.11 -0.04 2.02 2.13 1x3hA20 PRO 77 HG2 -0.00 0.02 0.03 -0.04 2.03 2.04 1x3hA20 PRO 77 HG3 -0.00 0.05 0.07 -0.04 2.03 2.11 1x3hA20 PRO 77 HD2 -0.00 0.14 0.23 -0.04 3.68 4.01 1x3hA20 PRO 77 HD3 0.00 0.10 0.18 -0.04 3.65 3.89 1x3hA20 SER 78 H -0.01 0.11 0.06 -0.55 8.46 8.08 1x3hA20 SER 78 HA -0.01 0.27 0.61 -0.75 4.49 4.61 1x3hA20 SER 78 HB2 -0.02 0.05 0.06 -0.04 3.95 4.00 1x3hA20 SER 78 HB3 -0.02 -0.03 0.15 -0.04 3.93 3.99 1x3hA20 SER 79 H -0.01 0.30 -0.77 -0.55 8.46 7.43 1x3hA20 SER 79 HA -0.01 0.10 0.75 -0.75 4.49 4.57 1x3hA20 SER 79 HB2 -0.01 -0.03 -0.01 -0.04 3.95 3.86 1x3hA20 SER 79 HB3 -0.01 0.04 0.09 -0.04 3.93 4.01 1x3hA20 GLY 80 H -0.01 0.22 -0.02 -0.55 8.43 8.07 1x3hA20 GLY 80 HA2 -0.01 0.03 0.12 -0.51 4.01 3.65 1x3hA20 GLY 80 HA3 -0.01 0.21 0.44 -0.51 4.01 4.14