============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 13 1.000 11.540 37.133 -9.660 -99.200 -91.000 HIS 16 0.900 19.850 39.003 -14.217 -99.200 -91.000 HIS 24 0.900 21.859 41.680 -1.402 -99.200 -91.000 TYR 27 0.840 19.079 28.215 -2.509 -99.200 -91.000 PHE 29 1.000 13.903 28.137 -1.739 -99.200 -91.000 PHE 58 1.000 7.759 40.887 6.639 -99.200 -91.000 HIS 60 0.900 7.130 34.148 9.073 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3a3pB1 THR 5 HA 0.02 -0.06 0.33 -0.75 4.39 3.93 3a3pB1 THR 5 HB 0.03 -0.02 -0.02 -0.04 4.32 4.27 3a3pB1 THR 5 HG23 0.04 -0.01 -0.01 -0.04 1.22 1.20 3a3pB1 ILE 6 H 0.01 0.72 0.28 -0.55 8.25 8.71 3a3pB1 ILE 6 HA 0.03 0.22 1.04 -0.75 4.18 4.71 3a3pB1 ILE 6 HB 0.10 0.01 0.08 -0.04 1.89 2.04 3a3pB1 ILE 6 HG12 0.07 -0.07 -0.10 -0.04 1.49 1.35 3a3pB1 ILE 6 HG13 0.03 -0.03 -0.10 -0.04 1.21 1.07 3a3pB1 ILE 6 HG23 0.06 -0.00 -0.08 -0.04 0.93 0.86 3a3pB1 ILE 6 HD13 0.20 -0.00 -0.12 -0.04 0.88 0.92 3a3pB1 ARG 7 H 0.03 0.17 0.22 -0.55 8.46 8.33 3a3pB1 ARG 7 HA -0.02 0.30 0.99 -0.75 4.34 4.85 3a3pB1 ARG 7 HB2 0.00 0.00 0.03 -0.04 1.90 1.90 3a3pB1 ARG 7 HB3 0.01 -0.02 0.16 -0.04 1.80 1.91 3a3pB1 ARG 7 HG2 0.01 -0.03 -0.19 -0.04 1.67 1.41 3a3pB1 ARG 7 HG3 -0.00 0.05 -0.03 -0.04 1.67 1.65 3a3pB1 ARG 7 HD2 0.01 0.01 -0.04 -0.04 3.22 3.15 3a3pB1 ARG 7 HD3 0.01 -0.04 -0.07 -0.04 3.22 3.07 3a3pB1 VAL 8 H -0.03 0.67 0.44 -0.55 8.24 8.77 3a3pB1 VAL 8 HA -0.08 0.15 0.83 -0.75 4.13 4.27 3a3pB1 VAL 8 HB -0.09 0.01 -0.17 -0.04 2.12 1.84 3a3pB1 VAL 8 HG13 -0.11 -0.01 -0.22 -0.04 0.97 0.59 3a3pB1 VAL 8 HG23 -0.32 0.01 -0.24 -0.04 0.95 0.36 3a3pB1 ILE 9 H -0.09 0.83 0.32 -0.55 8.25 8.76 3a3pB1 ILE 9 HA 0.02 0.22 1.16 -0.75 4.18 4.82 3a3pB1 ILE 9 HB -0.02 0.01 0.09 -0.04 1.89 1.93 3a3pB1 ILE 9 HG12 0.10 -0.02 -0.08 -0.04 1.49 1.45 3a3pB1 ILE 9 HG13 0.08 0.02 -0.15 -0.04 1.21 1.11 3a3pB1 ILE 9 HG23 0.06 -0.01 -0.20 -0.04 0.93 0.74 3a3pB1 ILE 9 HD13 -0.01 -0.02 -0.23 -0.04 0.88 0.58 3a3pB1 VAL 10 H -0.03 0.65 0.33 -0.55 8.24 8.65 3a3pB1 VAL 10 HA -0.10 0.34 1.00 -0.75 4.13 4.62 3a3pB1 VAL 10 HB -0.18 -0.08 0.10 -0.04 2.12 1.92 3a3pB1 VAL 10 HG13 -0.14 0.02 -0.15 -0.04 0.97 0.67 3a3pB1 VAL 10 HG23 -0.04 0.01 -0.13 -0.04 0.95 0.75 3a3pB1 SER 11 H -0.10 0.51 0.34 -0.55 8.46 8.66 3a3pB1 SER 11 HA -0.13 0.21 0.98 -0.75 4.49 4.80 3a3pB1 SER 11 HB2 -0.08 -0.08 0.18 -0.04 3.95 3.93 3a3pB1 SER 11 HB3 -0.08 0.07 0.06 -0.04 3.93 3.93 3a3pB1 VAL 12 H -0.16 0.64 0.30 -0.55 8.24 8.46 3a3pB1 VAL 12 HA -0.18 0.23 1.07 -0.75 4.13 4.49 3a3pB1 VAL 12 HB -0.40 0.05 -0.17 -0.04 2.12 1.57 3a3pB1 VAL 12 HG13 -1.21 0.01 -0.36 -0.04 0.97 -0.62 3a3pB1 VAL 12 HG23 -0.24 -0.02 -0.30 -0.04 0.95 0.34 3a3pB1 ASP 13 H -0.01 0.78 0.27 -0.55 8.40 8.89 3a3pB1 ASP 13 HA -0.00 0.12 0.88 -0.75 4.63 4.87 3a3pB1 ASP 13 HB2 0.01 0.08 0.10 -0.04 2.71 2.86 3a3pB1 ASP 13 HB3 0.03 0.05 0.22 -0.04 2.70 2.96 3a3pB1 LYS 14 H 0.02 0.26 0.08 -0.55 8.42 8.23 3a3pB1 LYS 14 HA 0.13 0.11 0.24 -0.75 4.32 4.05 3a3pB1 LYS 14 HB2 0.03 -0.01 0.12 -0.04 1.87 1.97 3a3pB1 LYS 14 HB3 0.05 0.04 -0.03 -0.04 1.79 1.81 3a3pB1 LYS 14 HG2 0.05 0.02 0.02 -0.04 1.46 1.52 3a3pB1 LYS 14 HG3 0.10 0.02 0.01 -0.04 1.46 1.55 3a3pB1 LYS 14 HD2 0.01 0.00 -0.06 -0.04 1.69 1.60 3a3pB1 LYS 14 HD3 0.02 0.01 0.02 -0.04 1.68 1.69 3a3pB1 LYS 14 HE2 0.02 0.02 -0.03 -0.04 2.99 2.96 3a3pB1 LYS 14 HE3 0.04 0.01 -0.02 -0.04 2.99 2.98 3a3pB1 ALA 15 H 0.04 0.00 -0.46 -0.55 8.40 7.44 3a3pB1 ALA 15 HA 0.03 0.13 0.52 -0.75 4.34 4.27 3a3pB1 ALA 15 HB3 0.02 -0.00 0.02 -0.04 1.41 1.41 3a3pB1 LYS 16 H 0.08 0.41 -0.13 -0.55 8.42 8.23 3a3pB1 LYS 16 HA 0.04 0.22 0.83 -0.75 4.32 4.65 3a3pB1 LYS 16 HB2 0.06 -0.03 0.06 -0.04 1.87 1.91 3a3pB1 LYS 16 HB3 0.04 -0.01 0.12 -0.04 1.79 1.90 3a3pB1 LYS 16 HG2 0.03 0.16 -0.63 -0.04 1.46 0.98 3a3pB1 LYS 16 HG3 0.03 -0.07 -0.17 -0.04 1.46 1.22 3a3pB1 LYS 16 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 3a3pB1 LYS 16 HD3 0.02 0.02 -0.01 -0.04 1.68 1.67 3a3pB1 LYS 16 HE2 0.01 0.03 -0.03 -0.04 2.99 2.95 3a3pB1 LYS 16 HE3 0.02 -0.02 -0.08 -0.04 2.99 2.86 3a3pB1 PHE 17 H 0.18 0.19 -0.04 -0.55 8.34 8.12 3a3pB1 PHE 17 HA 0.01 0.26 0.72 -0.75 4.62 4.86 3a3pB1 PHE 17 HB2 0.00 -0.01 -0.13 -0.04 3.15 2.98 3a3pB1 PHE 17 HB3 0.01 -0.05 -0.16 -0.04 3.06 2.81 3a3pB1 PHE 17 HD2 0.01 0.13 -0.28 -0.04 7.28 7.10 3a3pB1 PHE 17 HE2 -0.00 -0.02 -0.20 -0.04 7.38 7.11 3a3pB1 PHE 17 HZ -0.01 -0.04 -0.17 -0.04 7.32 7.06 3a3pB1 ASN 18 H -0.72 0.27 0.06 -0.55 8.53 7.60 3a3pB1 ASN 18 HA -0.17 0.27 0.74 -0.75 4.76 4.85 3a3pB1 ASN 18 HB2 -0.10 0.13 -0.15 -0.04 2.88 2.72 3a3pB1 ASN 18 HB3 -0.17 -0.05 0.05 -0.04 2.79 2.58 3a3pB1 ASN 18 HD21 0.03 -0.01 -0.00 -0.04 7.03 7.01 3a3pB1 ASN 18 HD22 -0.01 0.08 -0.02 -0.04 7.74 7.75 3a3pB1 PRO 19 HA -0.12 0.08 0.35 -0.51 4.44 4.24 3a3pB1 PRO 19 HB2 -0.18 0.04 -0.04 -0.04 2.28 2.06 3a3pB1 PRO 19 HB3 0.06 0.04 0.06 -0.04 2.02 2.14 3a3pB1 PRO 19 HG2 -0.07 0.03 0.06 -0.04 2.03 2.01 3a3pB1 PRO 19 HG3 0.02 0.09 0.05 -0.04 2.03 2.15 3a3pB1 PRO 19 HD2 -0.00 0.15 0.21 -0.04 3.68 3.99 3a3pB1 PRO 19 HD3 0.12 0.19 0.03 -0.04 3.65 3.95 3a3pB1 HIS 20 H -0.03 0.13 -0.41 -0.55 8.41 7.55 3a3pB1 HIS 20 HA -0.05 0.07 0.37 -0.75 4.63 4.26 3a3pB1 HIS 20 HB2 -0.08 0.03 -0.03 -0.04 3.26 3.14 3a3pB1 HIS 20 HB3 -0.05 0.03 0.07 -0.04 3.20 3.22 3a3pB1 HIS 20 HD2 -0.02 0.02 0.02 -0.04 6.97 6.94 3a3pB1 HIS 20 HE1 -0.02 0.02 -0.01 -0.04 7.75 7.70 3a3pB1 GLU 21 H -0.21 0.56 -0.40 -0.55 8.60 8.01 3a3pB1 GLU 21 HA -0.06 0.05 0.45 -0.75 4.29 3.98 3a3pB1 GLU 21 HB2 -0.36 0.11 0.08 -0.04 2.09 1.88 3a3pB1 GLU 21 HB3 -0.09 -0.01 -0.18 -0.04 1.99 1.67 3a3pB1 GLU 21 HG2 -0.11 -0.01 0.08 -0.04 2.34 2.25 3a3pB1 GLU 21 HG3 -0.26 -0.07 0.12 -0.04 2.34 2.09 3a3pB1 VAL 22 H -0.06 0.37 -0.21 -0.55 8.24 7.80 3a3pB1 VAL 22 HA 0.02 0.08 0.16 -0.75 4.13 3.63 3a3pB1 VAL 22 HB 0.03 -0.02 -0.12 -0.04 2.12 1.98 3a3pB1 VAL 22 HG13 0.13 0.03 -0.07 -0.04 0.97 1.02 3a3pB1 VAL 22 HG23 0.02 0.08 -0.36 -0.04 0.95 0.65 3a3pB1 LEU 23 H 0.01 0.15 -0.32 -0.55 8.37 7.67 3a3pB1 LEU 23 HA 0.04 0.33 0.53 -0.75 4.35 4.49 3a3pB1 LEU 23 HB2 0.03 -0.04 0.12 -0.04 1.64 1.71 3a3pB1 LEU 23 HB3 0.03 0.09 0.06 -0.04 1.64 1.78 3a3pB1 LEU 23 HG 0.03 0.01 0.08 -0.04 1.64 1.72 3a3pB1 LEU 23 HD13 0.03 -0.01 0.02 -0.04 0.93 0.93 3a3pB1 LEU 23 HD23 0.02 -0.00 -0.19 -0.04 0.89 0.68 3a3pB1 GLY 24 H 0.01 0.35 -0.32 -0.55 8.43 7.92 3a3pB1 GLY 24 HA2 0.01 -0.01 0.31 -0.51 4.01 3.80 3a3pB1 GLY 24 HA3 0.00 0.09 0.31 -0.51 4.01 3.90 3a3pB1 ILE 25 H 0.01 0.30 -0.37 -0.55 8.25 7.64 3a3pB1 ILE 25 HA 0.01 0.18 0.86 -0.75 4.18 4.47 3a3pB1 ILE 25 HB 0.01 -0.06 0.15 -0.04 1.89 1.95 3a3pB1 ILE 25 HG12 0.02 -0.01 -0.03 -0.04 1.49 1.43 3a3pB1 ILE 25 HG13 0.01 0.11 -0.10 -0.04 1.21 1.19 3a3pB1 ILE 25 HG23 0.01 0.00 -0.16 -0.04 0.93 0.74 3a3pB1 ILE 25 HD13 0.01 -0.03 -0.07 -0.04 0.88 0.74 3a3pB1 GLY 26 H 0.02 0.65 -0.17 -0.55 8.43 8.37 3a3pB1 GLY 26 HA2 0.03 0.03 0.35 -0.51 4.01 3.91 3a3pB1 GLY 26 HA3 0.02 -0.01 0.48 -0.51 4.01 4.00 3a3pB1 GLY 27 H 0.02 0.38 -0.04 -0.55 8.43 8.24 3a3pB1 GLY 27 HA2 -0.04 0.19 0.88 -0.51 4.01 4.54 3a3pB1 GLY 27 HA3 -0.03 -0.06 0.28 -0.51 4.01 3.69 3a3pB1 HIS 28 H -0.35 0.63 0.31 -0.55 8.41 8.45 3a3pB1 HIS 28 HA 0.00 0.07 0.45 -0.75 4.63 4.39 3a3pB1 HIS 28 HB2 -0.00 -0.00 0.07 -0.04 3.26 3.28 3a3pB1 HIS 28 HB3 0.00 0.11 -0.08 -0.04 3.20 3.18 3a3pB1 HIS 28 HD2 0.01 0.09 -0.34 -0.04 6.97 6.68 3a3pB1 HIS 28 HE1 0.01 0.01 -0.08 -0.04 7.75 7.65 3a3pB1 ILE 29 H 0.09 0.14 0.10 -0.55 8.25 8.03 3a3pB1 ILE 29 HA 0.04 0.09 0.56 -0.75 4.18 4.12 3a3pB1 ILE 29 HB 0.00 0.01 0.08 -0.04 1.89 1.94 3a3pB1 ILE 29 HG12 0.01 -0.03 0.03 -0.04 1.49 1.45 3a3pB1 ILE 29 HG13 -0.03 -0.04 -0.01 -0.04 1.21 1.09 3a3pB1 ILE 29 HG23 0.00 0.01 -0.25 -0.04 0.93 0.65 3a3pB1 ILE 29 HD13 0.10 0.01 -0.07 -0.04 0.88 0.88 3a3pB1 VAL 30 H 0.04 0.78 0.46 -0.55 8.24 8.98 3a3pB1 VAL 30 HA 0.10 0.15 0.79 -0.75 4.13 4.41 3a3pB1 VAL 30 HB 0.05 -0.04 -0.03 -0.04 2.12 2.05 3a3pB1 VAL 30 HG13 0.05 -0.01 -0.09 -0.04 0.97 0.89 3a3pB1 VAL 30 HG23 0.04 -0.00 -0.13 -0.04 0.95 0.82 3a3pB1 TYR 31 H 0.07 0.35 0.29 -0.55 8.29 8.44 3a3pB1 TYR 31 HA -0.09 0.17 0.84 -0.75 4.56 4.72 3a3pB1 TYR 31 HB2 -0.14 0.09 -0.27 -0.04 3.06 2.69 3a3pB1 TYR 31 HB3 -0.25 -0.09 0.05 -0.04 2.98 2.64 3a3pB1 TYR 31 HD2 -0.61 -0.02 -0.19 -0.04 7.15 6.29 3a3pB1 TYR 31 HE2 -0.40 -0.07 -0.05 -0.04 6.85 6.28 3a3pB1 GLN 32 H -0.47 0.21 0.14 -0.55 8.47 7.80 3a3pB1 GLN 32 HA -0.06 0.15 1.06 -0.75 4.36 4.75 3a3pB1 GLN 32 HB2 -0.20 -0.02 0.14 -0.04 2.15 2.04 3a3pB1 GLN 32 HB3 -0.06 0.13 0.04 -0.04 2.02 2.09 3a3pB1 GLN 32 HG2 0.01 0.01 -0.00 -0.04 2.40 2.38 3a3pB1 GLN 32 HG3 -0.08 -0.06 -0.05 -0.04 2.39 2.16 3a3pB1 GLN 32 HE21 -0.05 -0.00 -0.01 -0.04 6.97 6.86 3a3pB1 GLN 32 HE22 -0.07 0.00 -0.02 -0.04 7.69 7.56 3a3pB1 PHE 33 H 0.26 0.55 0.32 -0.55 8.34 8.92 3a3pB1 PHE 33 HA 0.16 0.00 0.54 -0.75 4.62 4.57 3a3pB1 PHE 33 HB2 0.04 0.21 0.25 -0.04 3.15 3.60 3a3pB1 PHE 33 HB3 0.08 -0.29 0.10 -0.04 3.06 2.91 3a3pB1 PHE 33 HD2 0.11 0.06 -0.16 -0.04 7.28 7.25 3a3pB1 PHE 33 HE2 0.02 -0.00 -0.13 -0.04 7.38 7.23 3a3pB1 PHE 33 HZ -0.01 0.02 -0.08 -0.04 7.32 7.20 3a3pB1 LYS 34 H 0.14 0.10 0.25 -0.55 8.42 8.36 3a3pB1 LYS 34 HA 0.04 0.16 0.65 -0.75 4.32 4.40 3a3pB1 LYS 34 HB2 0.09 -0.06 0.14 -0.04 1.87 2.00 3a3pB1 LYS 34 HB3 0.05 0.02 0.02 -0.04 1.79 1.83 3a3pB1 LYS 34 HG2 -0.01 0.04 0.06 -0.04 1.46 1.51 3a3pB1 LYS 34 HG3 -0.01 0.02 0.10 -0.04 1.46 1.53 3a3pB1 LYS 34 HD2 0.04 -0.02 0.04 -0.04 1.69 1.71 3a3pB1 LYS 34 HD3 0.03 0.00 0.02 -0.04 1.68 1.69 3a3pB1 LYS 34 HE2 -0.02 0.02 0.03 -0.04 2.99 2.98 3a3pB1 LYS 34 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 3a3pB1 LEU 35 H 0.20 -0.04 0.01 -0.55 8.37 8.00 3a3pB1 LEU 35 HA 0.05 0.23 0.53 -0.75 4.35 4.41 3a3pB1 LEU 35 HB2 0.11 -0.04 0.05 -0.04 1.64 1.72 3a3pB1 LEU 35 HB3 0.05 0.03 0.04 -0.04 1.64 1.72 3a3pB1 LEU 35 HG 0.09 -0.09 -0.06 -0.04 1.64 1.54 3a3pB1 LEU 35 HD13 0.06 0.00 -0.01 -0.04 0.93 0.95 3a3pB1 LEU 35 HD23 0.04 0.04 -0.07 -0.04 0.89 0.86 3a3pB1 ILE 36 H 0.10 0.04 -0.04 -0.55 8.25 7.80 3a3pB1 ILE 36 HA -0.03 0.24 0.70 -0.75 4.18 4.33 3a3pB1 ILE 36 HB -0.14 0.07 0.03 -0.04 1.89 1.80 3a3pB1 ILE 36 HG12 -0.34 -0.11 -0.03 -0.04 1.49 0.97 3a3pB1 ILE 36 HG13 -0.33 -0.03 -0.17 -0.04 1.21 0.64 3a3pB1 ILE 36 HG23 -0.08 -0.01 -0.17 -0.04 0.93 0.63 3a3pB1 ILE 36 HD13 -0.69 0.01 -0.11 -0.04 0.88 0.05 3a3pB1 PRO 37 HA -0.01 0.16 0.67 -0.51 4.44 4.76 3a3pB1 PRO 37 HB2 -0.05 0.19 0.32 -0.04 2.28 2.70 3a3pB1 PRO 37 HB3 -0.02 -0.01 0.14 -0.04 2.02 2.10 3a3pB1 PRO 37 HG2 -0.06 0.02 0.18 -0.04 2.03 2.13 3a3pB1 PRO 37 HG3 -0.03 0.03 0.13 -0.04 2.03 2.11 3a3pB1 PRO 37 HD2 -0.07 0.07 0.16 -0.04 3.68 3.80 3a3pB1 PRO 37 HD3 -0.03 0.16 0.15 -0.04 3.65 3.88 3a3pB1 ALA 38 H 0.05 0.51 0.24 -0.55 8.40 8.66 3a3pB1 ALA 38 HA -0.10 0.29 1.01 -0.75 4.34 4.79 3a3pB1 ALA 38 HB3 -0.20 -0.02 -0.18 -0.04 1.41 0.98 3a3pB1 VAL 39 H 0.01 0.56 0.36 -0.55 8.24 8.62 3a3pB1 VAL 39 HA 0.18 0.19 1.08 -0.75 4.13 4.82 3a3pB1 VAL 39 HB 0.04 0.02 -0.12 -0.04 2.12 2.02 3a3pB1 VAL 39 HG13 -0.04 0.00 -0.08 -0.04 0.97 0.81 3a3pB1 VAL 39 HG23 0.08 0.01 -0.11 -0.04 0.95 0.88 3a3pB1 VAL 40 H 0.11 0.81 0.44 -0.55 8.24 9.05 3a3pB1 VAL 40 HA 0.08 0.25 1.03 -0.75 4.13 4.74 3a3pB1 VAL 40 HB 0.07 -0.15 0.24 -0.04 2.12 2.24 3a3pB1 VAL 40 HG13 0.03 0.02 -0.07 -0.04 0.97 0.91 3a3pB1 VAL 40 HG23 0.13 0.02 -0.01 -0.04 0.95 1.04 3a3pB1 VAL 41 H 0.00 0.76 0.43 -0.55 8.24 8.88 3a3pB1 VAL 41 HA -0.03 0.13 1.13 -0.75 4.13 4.61 3a3pB1 VAL 41 HB -0.04 0.08 -0.13 -0.04 2.12 2.00 3a3pB1 VAL 41 HG13 0.05 -0.02 -0.37 -0.04 0.97 0.59 3a3pB1 VAL 41 HG23 -0.03 0.01 -0.15 -0.04 0.95 0.74 3a3pB1 ASP 42 H -0.29 0.57 0.30 -0.55 8.40 8.44 3a3pB1 ASP 42 HA -0.11 0.31 1.02 -0.75 4.63 5.10 3a3pB1 ASP 42 HB2 -0.84 -0.02 0.13 -0.04 2.71 1.94 3a3pB1 ASP 42 HB3 -0.20 0.05 -0.05 -0.04 2.70 2.46 3a3pB1 VAL 43 H -0.07 0.70 0.28 -0.55 8.24 8.60 3a3pB1 VAL 43 HA -0.06 0.21 0.77 -0.75 4.13 4.29 3a3pB1 VAL 43 HB -0.02 0.08 -0.07 -0.04 2.12 2.07 3a3pB1 VAL 43 HG13 -0.04 -0.02 -0.25 -0.04 0.97 0.62 3a3pB1 VAL 43 HG23 -0.04 -0.01 -0.16 -0.04 0.95 0.69 3a3pB1 PRO 44 HA 0.01 0.13 0.68 -0.51 4.44 4.75 3a3pB1 PRO 44 HB2 0.01 -0.13 0.01 -0.04 2.28 2.13 3a3pB1 PRO 44 HB3 0.02 0.05 0.12 -0.04 2.02 2.17 3a3pB1 PRO 44 HG2 0.01 0.12 0.11 -0.04 2.03 2.22 3a3pB1 PRO 44 HG3 0.02 0.11 0.11 -0.04 2.03 2.23 3a3pB1 PRO 44 HD2 -0.00 0.10 0.11 -0.04 3.68 3.84 3a3pB1 PRO 44 HD3 -0.00 0.35 -0.09 -0.04 3.65 3.87 3a3pB1 ALA 45 H 0.02 0.29 0.19 -0.55 8.40 8.36 3a3pB1 ALA 45 HA 0.06 0.06 0.28 -0.75 4.34 3.99 3a3pB1 ALA 45 HB3 0.04 0.04 0.08 -0.04 1.41 1.53 3a3pB1 ASN 46 H 0.02 0.08 -0.35 -0.55 8.53 7.74 3a3pB1 ASN 46 HA 0.03 0.12 0.52 -0.75 4.76 4.68 3a3pB1 ASN 46 HB2 0.02 0.02 0.13 -0.04 2.88 3.01 3a3pB1 ASN 46 HB3 0.02 -0.00 0.04 -0.04 2.79 2.81 3a3pB1 ASN 46 HD21 0.01 0.04 -0.03 -0.04 7.03 7.01 3a3pB1 ASN 46 HD22 0.01 -0.00 -0.00 -0.04 7.74 7.71 3a3pB1 ALA 47 H 0.02 0.69 -0.35 -0.55 8.40 8.20 3a3pB1 ALA 47 HA 0.01 0.16 0.90 -0.75 4.34 4.66 3a3pB1 ALA 47 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 3a3pB1 VAL 48 H 0.02 0.29 -0.17 -0.55 8.24 7.83 3a3pB1 VAL 48 HA -0.04 0.07 0.28 -0.75 4.13 3.68 3a3pB1 VAL 48 HB 0.04 0.01 0.06 -0.04 2.12 2.19 3a3pB1 VAL 48 HG13 -0.14 0.00 -0.20 -0.04 0.97 0.59 3a3pB1 VAL 48 HG23 0.01 0.04 -0.02 -0.04 0.95 0.93 3a3pB1 GLY 49 H 0.01 0.15 -0.19 -0.55 8.43 7.86 3a3pB1 GLY 49 HA2 0.00 0.08 0.36 -0.51 4.01 3.94 3a3pB1 GLY 49 HA3 0.01 0.07 0.22 -0.51 4.01 3.80 3a3pB1 LYS 50 H 0.01 0.09 -0.36 -0.55 8.42 7.60 3a3pB1 LYS 50 HA 0.01 0.06 0.36 -0.75 4.32 3.99 3a3pB1 LYS 50 HB2 0.01 -0.07 0.13 -0.04 1.87 1.90 3a3pB1 LYS 50 HB3 0.01 0.10 0.02 -0.04 1.79 1.87 3a3pB1 LYS 50 HG2 0.01 0.02 -0.02 -0.04 1.46 1.42 3a3pB1 LYS 50 HG3 0.01 -0.02 0.02 -0.04 1.46 1.43 3a3pB1 LYS 50 HD2 0.01 -0.03 0.02 -0.04 1.69 1.66 3a3pB1 LYS 50 HD3 0.01 0.02 0.06 -0.04 1.68 1.73 3a3pB1 LYS 50 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 3a3pB1 LYS 50 HE3 0.01 -0.03 0.00 -0.04 2.99 2.93 3a3pB1 LEU 51 H -0.00 0.53 -0.13 -0.55 8.37 8.21 3a3pB1 LEU 51 HA 0.02 0.01 0.35 -0.75 4.35 3.97 3a3pB1 LEU 51 HB2 -0.02 0.08 0.06 -0.04 1.64 1.72 3a3pB1 LEU 51 HB3 -0.03 0.07 -0.02 -0.04 1.64 1.62 3a3pB1 LEU 51 HG 0.00 -0.01 -0.09 -0.04 1.64 1.51 3a3pB1 LEU 51 HD13 -0.05 -0.02 -0.16 -0.04 0.93 0.66 3a3pB1 LEU 51 HD23 0.06 -0.01 -0.07 -0.04 0.89 0.83 3a3pB1 LYS 52 H -0.02 0.42 -0.27 -0.55 8.42 8.00 3a3pB1 LYS 52 HA -0.02 -0.01 0.30 -0.75 4.32 3.83 3a3pB1 LYS 52 HB2 -0.01 0.18 0.05 -0.04 1.87 2.05 3a3pB1 LYS 52 HB3 -0.01 -0.03 0.03 -0.04 1.79 1.74 3a3pB1 LYS 52 HG2 -0.05 -0.09 -0.01 -0.04 1.46 1.27 3a3pB1 LYS 52 HG3 -0.05 0.10 0.01 -0.04 1.46 1.48 3a3pB1 LYS 52 HD2 -0.01 -0.04 -0.03 -0.04 1.69 1.57 3a3pB1 LYS 52 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 3a3pB1 LYS 52 HE2 -0.09 -0.01 -0.09 -0.04 2.99 2.75 3a3pB1 LYS 52 HE3 -0.02 -0.09 -0.16 -0.04 2.99 2.68 3a3pB1 LYS 53 H 0.01 0.33 -0.65 -0.55 8.42 7.55 3a3pB1 LYS 53 HA 0.01 0.12 0.75 -0.75 4.32 4.45 3a3pB1 LYS 53 HB2 0.01 0.11 0.12 -0.04 1.87 2.07 3a3pB1 LYS 53 HB3 0.01 -0.08 0.08 -0.04 1.79 1.76 3a3pB1 LYS 53 HG2 0.01 0.05 -0.07 -0.04 1.46 1.41 3a3pB1 LYS 53 HG3 0.01 -0.08 -0.01 -0.04 1.46 1.33 3a3pB1 LYS 53 HD2 0.01 0.08 0.08 -0.04 1.69 1.81 3a3pB1 LYS 53 HD3 0.01 0.02 -0.13 -0.04 1.68 1.53 3a3pB1 LYS 53 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 3a3pB1 LYS 53 HE3 0.01 -0.05 -0.02 -0.04 2.99 2.89 3a3pB1 MET 54 H 0.03 0.38 -0.24 -0.55 8.47 8.10 3a3pB1 MET 54 HA 0.03 0.04 0.41 -0.75 4.52 4.25 3a3pB1 MET 54 HB2 0.05 0.10 0.18 -0.04 2.15 2.43 3a3pB1 MET 54 HB3 0.10 -0.03 -0.03 -0.04 2.03 2.03 3a3pB1 MET 54 HG2 0.03 -0.09 -0.08 -0.04 2.63 2.46 3a3pB1 MET 54 HG3 0.02 -0.03 -0.00 -0.04 2.56 2.51 3a3pB1 MET 54 HE3 -0.00 -0.00 -0.04 -0.04 2.10 2.02 3a3pB1 PRO 55 HA 0.05 0.02 0.44 -0.51 4.44 4.44 3a3pB1 PRO 55 HB2 0.02 0.27 0.10 -0.04 2.28 2.63 3a3pB1 PRO 55 HB3 0.02 -0.01 0.16 -0.04 2.02 2.15 3a3pB1 PRO 55 HG2 -0.03 -0.06 0.14 -0.04 2.03 2.04 3a3pB1 PRO 55 HG3 -0.01 0.02 0.11 -0.04 2.03 2.11 3a3pB1 PRO 55 HD2 0.01 0.04 0.22 -0.04 3.68 3.90 3a3pB1 PRO 55 HD3 0.01 0.16 0.20 -0.04 3.65 3.99 3a3pB1 GLY 56 H 0.07 0.13 0.13 -0.55 8.43 8.21 3a3pB1 GLY 56 HA2 0.08 -0.07 0.23 -0.51 4.01 3.75 3a3pB1 GLY 56 HA3 0.21 0.05 -0.14 -0.51 4.01 3.63 3a3pB1 VAL 57 H 0.11 0.44 -0.65 -0.55 8.24 7.58 3a3pB1 VAL 57 HA -0.05 -0.03 0.47 -0.75 4.13 3.76 3a3pB1 VAL 57 HB 0.05 0.25 -0.00 -0.04 2.12 2.37 3a3pB1 VAL 57 HG13 -0.02 -0.01 -0.29 -0.04 0.97 0.61 3a3pB1 VAL 57 HG23 0.15 0.03 -0.17 -0.04 0.95 0.92 3a3pB1 GLU 58 H -0.08 0.61 0.44 -0.55 8.60 9.02 3a3pB1 GLU 58 HA -0.02 0.14 0.70 -0.75 4.29 4.35 3a3pB1 GLU 58 HB2 -0.06 0.18 -0.05 -0.04 2.09 2.13 3a3pB1 GLU 58 HB3 -0.04 -0.06 -0.07 -0.04 1.99 1.78 3a3pB1 GLU 58 HG2 -0.01 0.01 -0.09 -0.04 2.34 2.20 3a3pB1 GLU 58 HG3 -0.02 -0.01 -0.15 -0.04 2.34 2.12 3a3pB1 LYS 59 H -0.07 0.36 0.28 -0.55 8.42 8.44 3a3pB1 LYS 59 HA -0.04 0.14 0.62 -0.75 4.32 4.29 3a3pB1 LYS 59 HB2 -0.04 0.05 -0.19 -0.04 1.87 1.65 3a3pB1 LYS 59 HB3 -0.06 -0.12 0.05 -0.04 1.79 1.62 3a3pB1 LYS 59 HG2 -0.04 0.01 -0.19 -0.04 1.46 1.20 3a3pB1 LYS 59 HG3 -0.03 0.05 0.08 -0.04 1.46 1.52 3a3pB1 LYS 59 HD2 -0.02 0.02 -0.03 -0.04 1.69 1.62 3a3pB1 LYS 59 HD3 -0.03 -0.05 -0.05 -0.04 1.68 1.51 3a3pB1 LYS 59 HE2 0.00 -0.03 -0.04 -0.04 2.99 2.89 3a3pB1 LYS 59 HE3 -0.00 0.03 -0.00 -0.04 2.99 2.98 3a3pB1 VAL 60 H -0.07 0.25 0.13 -0.55 8.24 8.00 3a3pB1 VAL 60 HA -0.11 0.23 0.91 -0.75 4.13 4.40 3a3pB1 VAL 60 HB -0.14 -0.01 0.06 -0.04 2.12 1.99 3a3pB1 VAL 60 HG13 -0.25 -0.02 -0.21 -0.04 0.97 0.46 3a3pB1 VAL 60 HG23 -0.07 0.01 -0.25 -0.04 0.95 0.59 3a3pB1 GLU 61 H -0.13 0.65 0.27 -0.55 8.60 8.84 3a3pB1 GLU 61 HA -0.08 0.11 0.93 -0.75 4.29 4.50 3a3pB1 GLU 61 HB2 -0.04 -0.02 0.11 -0.04 2.09 2.09 3a3pB1 GLU 61 HB3 0.03 0.02 0.09 -0.04 1.99 2.09 3a3pB1 GLU 61 HG2 -0.03 0.03 -0.37 -0.04 2.34 1.93 3a3pB1 GLU 61 HG3 -0.05 0.06 -0.16 -0.04 2.34 2.15 3a3pB1 PHE 62 H -0.01 0.11 0.13 -0.55 8.34 8.02 3a3pB1 PHE 62 HA -0.12 0.11 0.62 -0.75 4.62 4.48 3a3pB1 PHE 62 HB2 -0.25 -0.03 0.04 -0.04 3.15 2.88 3a3pB1 PHE 62 HB3 -0.19 0.07 0.06 -0.04 3.06 2.96 3a3pB1 PHE 62 HD2 -0.01 0.02 0.05 -0.04 7.28 7.30 3a3pB1 PHE 62 HE2 0.00 0.02 -0.01 -0.04 7.38 7.34 3a3pB1 PHE 62 HZ 0.00 -0.00 -0.02 -0.04 7.32 7.25 3a3pB1 ASP 63 H 0.03 0.28 0.23 -0.55 8.40 8.39 3a3pB1 ASP 63 HA -0.08 0.06 0.66 -0.75 4.63 4.52 3a3pB1 ASP 63 HB2 -0.00 0.11 0.00 -0.04 2.71 2.78 3a3pB1 ASP 63 HB3 0.00 -0.02 0.19 -0.04 2.70 2.83 3a3pB1 HIS 64 H -0.04 0.11 0.12 -0.55 8.41 8.06 3a3pB1 HIS 64 HA 0.03 0.12 0.48 -0.75 4.63 4.51 3a3pB1 HIS 64 HB2 0.03 -0.00 0.02 -0.04 3.26 3.27 3a3pB1 HIS 64 HB3 0.02 -0.01 0.10 -0.04 3.20 3.27 3a3pB1 HIS 64 HD2 0.02 0.02 -0.09 -0.04 6.97 6.88 3a3pB1 HIS 64 HE1 0.08 -0.02 0.01 -0.04 7.75 7.77 3a3pB1 GLN 65 H 0.12 0.17 0.16 -0.55 8.47 8.37 3a3pB1 GLN 65 HA 0.05 0.16 0.90 -0.75 4.36 4.71 3a3pB1 GLN 65 HB2 0.04 -0.04 0.08 -0.04 2.15 2.19 3a3pB1 GLN 65 HB3 0.03 0.08 0.04 -0.04 2.02 2.12 3a3pB1 GLN 65 HG2 0.05 -0.02 -0.15 -0.04 2.40 2.23 3a3pB1 GLN 65 HG3 0.02 -0.01 -0.02 -0.04 2.39 2.35 3a3pB1 GLN 65 HE21 0.02 -0.05 -0.08 -0.04 6.97 6.81 3a3pB1 GLN 65 HE22 0.03 0.15 -0.26 -0.04 7.69 7.56 3a3pB1 ALA 66 H 0.03 0.20 0.19 -0.55 8.40 8.27 3a3pB1 ALA 66 HA 0.02 0.16 0.77 -0.75 4.34 4.53 3a3pB1 ALA 66 HB3 0.02 0.01 0.02 -0.04 1.41 1.42 3a3pB1 VAL 67 H 0.01 0.25 0.14 -0.55 8.24 8.08 3a3pB1 VAL 67 HA 0.01 0.17 0.82 -0.75 4.13 4.37 3a3pB1 VAL 67 HB 0.00 0.04 0.08 -0.04 2.12 2.20 3a3pB1 VAL 67 HG13 0.01 -0.00 -0.19 -0.04 0.97 0.75 3a3pB1 VAL 67 HG23 0.00 0.01 -0.10 -0.04 0.95 0.82 3a3pB1 LEU 68 H 0.00 0.12 0.12 -0.55 8.37 8.07 3a3pB1 LEU 68 HA 0.00 0.05 0.45 -0.75 4.35 4.10 3a3pB1 LEU 68 HB2 0.00 -0.00 0.07 -0.04 1.64 1.67 3a3pB1 LEU 68 HB3 0.00 0.02 0.12 -0.04 1.64 1.75 3a3pB1 LEU 68 HG 0.00 -0.02 -0.25 -0.04 1.64 1.33 3a3pB1 LEU 68 HD13 0.00 0.01 -0.00 -0.04 0.93 0.90 3a3pB1 LEU 68 HD23 0.00 0.00 0.07 -0.04 0.89 0.92 3a3pB1 LEU 69 H 0.00 0.12 0.09 -0.55 8.37 8.03 3a3pB1 LEU 69 HA 0.00 0.24 0.63 -0.75 4.35 4.47 3a3pB1 LEU 69 HB2 0.00 -0.01 0.09 -0.04 1.64 1.68 3a3pB1 LEU 69 HB3 -0.00 0.02 0.06 -0.04 1.64 1.68 3a3pB1 LEU 69 HG 0.00 0.09 -0.23 -0.04 1.64 1.46 3a3pB1 LEU 69 HD13 -0.00 -0.01 -0.00 -0.04 0.93 0.88 3a3pB1 LEU 69 HD23 -0.00 0.02 -0.05 -0.04 0.89 0.82