============================================================================= 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 55.362 220.857-125.523 -99.200 -91.000 PHE 21 1.000 55.284 225.847-129.662 -99.200 -91.000 HIS 23 0.900 61.269 219.099-124.234 -99.200 -91.000 HIS 25 0.900 66.680 217.976-121.703 -99.200 -91.000 HIS 30 0.900 60.048 207.722-109.512 -99.200 -91.000 HIS 42 0.900 75.446 216.913-120.980 -99.200 -91.000 TYR 63 0.840 42.984 231.008-128.968 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qbc31 PRO 1 HA 0.02 -0.09 0.19 -0.51 4.44 4.05 2qbc31 PRO 1 HB2 0.02 0.07 -0.10 -0.04 2.28 2.23 2qbc31 PRO 1 HB3 0.01 -0.03 0.04 -0.04 2.02 2.00 2qbc31 PRO 1 HG2 0.02 -0.01 -0.05 -0.04 2.03 1.95 2qbc31 PRO 1 HG3 0.01 -0.02 -0.01 -0.04 2.03 1.97 2qbc31 PRO 1 HD2 0.01 -0.01 0.03 -0.04 3.68 3.67 2qbc31 PRO 1 HD3 0.01 -0.01 0.03 -0.04 3.65 3.63 2qbc31 LYS 2 H 0.03 0.08 0.07 -0.55 8.42 8.04 2qbc31 LYS 2 HA 0.10 0.08 0.55 -0.75 4.32 4.30 2qbc31 LYS 2 HB2 0.03 -0.02 0.03 -0.04 1.87 1.87 2qbc31 LYS 2 HB3 0.13 0.07 0.01 -0.04 1.79 1.95 2qbc31 LYS 2 HG2 0.07 0.03 -0.02 -0.04 1.46 1.49 2qbc31 LYS 2 HG3 0.03 -0.05 0.05 -0.04 1.46 1.45 2qbc31 LYS 2 HD2 0.02 0.03 -0.00 -0.04 1.69 1.70 2qbc31 LYS 2 HD3 0.02 -0.00 -0.00 -0.04 1.68 1.66 2qbc31 LYS 2 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.92 2qbc31 LYS 2 HE3 -0.05 0.00 -0.01 -0.04 2.99 2.89 2qbc31 ILE 3 H 0.16 0.11 0.14 -0.55 8.25 8.11 2qbc31 ILE 3 HA 0.07 0.03 0.40 -0.75 4.18 3.93 2qbc31 ILE 3 HB 0.10 -0.05 0.09 -0.04 1.89 1.99 2qbc31 ILE 3 HG12 0.02 0.02 0.04 -0.04 1.49 1.54 2qbc31 ILE 3 HG13 0.03 -0.00 0.11 -0.04 1.21 1.31 2qbc31 ILE 3 HG23 0.05 0.01 -0.17 -0.04 0.93 0.78 2qbc31 ILE 3 HD13 -0.03 0.01 0.03 -0.04 0.88 0.84 2qbc31 LYS 4 H 0.06 0.10 0.19 -0.55 8.42 8.21 2qbc31 LYS 4 HA 0.04 0.07 0.58 -0.75 4.32 4.27 2qbc31 LYS 4 HB2 0.03 -0.03 0.09 -0.04 1.87 1.91 2qbc31 LYS 4 HB3 0.02 0.01 0.03 -0.04 1.79 1.81 2qbc31 LYS 4 HG2 0.02 0.06 -0.01 -0.04 1.46 1.49 2qbc31 LYS 4 HG3 0.02 0.02 0.08 -0.04 1.46 1.54 2qbc31 LYS 4 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 2qbc31 LYS 4 HD3 0.00 -0.01 0.02 -0.04 1.68 1.66 2qbc31 LYS 4 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 2qbc31 LYS 4 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 2qbc31 THR 5 H 0.04 0.12 0.17 -0.55 8.28 8.06 2qbc31 THR 5 HA 0.07 0.18 0.64 -0.75 4.39 4.53 2qbc31 THR 5 HB 0.07 0.08 0.04 -0.04 4.32 4.47 2qbc31 THR 5 HG23 0.17 -0.00 -0.02 -0.04 1.22 1.33 2qbc31 VAL 6 H 0.02 0.55 0.32 -0.55 8.24 8.58 2qbc31 VAL 6 HA 0.01 0.02 0.44 -0.75 4.13 3.86 2qbc31 VAL 6 HB 0.00 -0.00 0.31 -0.04 2.12 2.39 2qbc31 VAL 6 HG13 0.01 -0.07 0.01 -0.04 0.97 0.88 2qbc31 VAL 6 HG23 -0.00 0.04 0.18 -0.04 0.95 1.13 2qbc31 ARG 7 H 0.02 0.35 0.39 -0.55 8.46 8.67 2qbc31 ARG 7 HA 0.02 0.08 0.29 -0.75 4.34 3.98 2qbc31 ARG 7 HB2 0.01 -0.03 0.21 -0.04 1.90 2.05 2qbc31 ARG 7 HB3 0.01 0.02 -0.01 -0.04 1.80 1.79 2qbc31 ARG 7 HG2 0.01 -0.01 0.06 -0.04 1.67 1.69 2qbc31 ARG 7 HG3 0.01 0.02 0.02 -0.04 1.67 1.68 2qbc31 ARG 7 HD2 0.02 -0.03 0.05 -0.04 3.22 3.21 2qbc31 ARG 7 HD3 0.01 0.09 0.16 -0.04 3.22 3.44 2qbc31 GLY 8 H 0.02 0.09 -0.10 -0.55 8.43 7.89 2qbc31 GLY 8 HA2 0.01 0.08 0.32 -0.51 4.01 3.91 2qbc31 GLY 8 HA3 0.02 0.02 0.26 -0.51 4.01 3.80 2qbc31 ALA 9 H 0.04 0.28 -0.35 -0.55 8.40 7.83 2qbc31 ALA 9 HA 0.16 0.04 0.50 -0.75 4.34 4.28 2qbc31 ALA 9 HB3 0.04 0.03 0.07 -0.04 1.41 1.51 2qbc31 ALA 10 H 0.06 0.48 -0.09 -0.55 8.40 8.30 2qbc31 ALA 10 HA 0.12 0.02 0.49 -0.75 4.34 4.22 2qbc31 ALA 10 HB3 0.06 -0.00 0.04 -0.04 1.41 1.47 2qbc31 LYS 11 H 0.05 0.23 -0.80 -0.55 8.42 7.35 2qbc31 LYS 11 HA 0.02 0.20 0.87 -0.75 4.32 4.66 2qbc31 LYS 11 HB2 0.00 0.09 0.04 -0.04 1.87 1.96 2qbc31 LYS 11 HB3 -0.00 -0.05 0.14 -0.04 1.79 1.84 2qbc31 LYS 11 HG2 0.02 0.02 -0.19 -0.04 1.46 1.27 2qbc31 LYS 11 HG3 0.02 0.34 -0.22 -0.04 1.46 1.56 2qbc31 LYS 11 HD2 0.01 -0.04 -0.09 -0.04 1.69 1.52 2qbc31 LYS 11 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.60 2qbc31 LYS 11 HE2 0.01 0.03 -0.10 -0.04 2.99 2.89 2qbc31 LYS 11 HE3 0.01 -0.14 -0.28 -0.04 2.99 2.54 2qbc31 ARG 12 H 0.01 0.16 -0.03 -0.55 8.46 8.05 2qbc31 ARG 12 HA -0.16 0.17 0.86 -0.75 4.34 4.46 2qbc31 ARG 12 HB2 -0.50 0.01 0.07 -0.04 1.90 1.44 2qbc31 ARG 12 HB3 -0.46 -0.08 0.14 -0.04 1.80 1.37 2qbc31 ARG 12 HG2 -0.12 -0.02 -0.05 -0.04 1.67 1.45 2qbc31 ARG 12 HG3 -0.07 -0.02 -0.53 -0.04 1.67 1.01 2qbc31 ARG 12 HD2 -0.01 -0.04 0.01 -0.04 3.22 3.14 2qbc31 ARG 12 HD3 -0.10 -0.09 -0.02 -0.04 3.22 2.97 2qbc31 PHE 13 H 0.10 0.05 0.10 -0.55 8.34 8.04 2qbc31 PHE 13 HA 0.09 0.39 0.92 -0.75 4.62 5.27 2qbc31 PHE 13 HB2 -0.06 0.04 0.03 -0.04 3.15 3.13 2qbc31 PHE 13 HB3 0.04 -0.13 0.06 -0.04 3.06 2.99 2qbc31 PHE 13 HD2 -0.01 0.24 0.00 -0.04 7.28 7.47 2qbc31 PHE 13 HE2 -0.09 -0.08 -0.04 -0.04 7.38 7.14 2qbc31 PHE 13 HZ -0.14 -0.05 -0.04 -0.04 7.32 7.05 2qbc31 LYS 14 H 0.45 0.16 0.03 -0.55 8.42 8.50 2qbc31 LYS 14 HA 0.22 -0.03 0.53 -0.75 4.32 4.28 2qbc31 LYS 14 HB2 0.10 0.11 0.05 -0.04 1.87 2.09 2qbc31 LYS 14 HB3 0.11 0.00 -0.14 -0.04 1.79 1.72 2qbc31 LYS 14 HG2 0.07 0.14 -0.14 -0.04 1.46 1.49 2qbc31 LYS 14 HG3 0.05 -0.08 -0.01 -0.04 1.46 1.38 2qbc31 LYS 14 HD2 0.05 0.06 -0.02 -0.04 1.69 1.74 2qbc31 LYS 14 HD3 0.03 -0.07 -0.06 -0.04 1.68 1.54 2qbc31 LYS 14 HE2 0.02 -0.05 -0.06 -0.04 2.99 2.87 2qbc31 LYS 14 HE3 0.05 0.04 -0.10 -0.04 2.99 2.94 2qbc31 LYS 15 H 0.24 0.04 0.16 -0.55 8.42 8.31 2qbc31 LYS 15 HA -0.48 0.22 0.67 -0.75 4.32 3.97 2qbc31 LYS 15 HB2 -0.07 -0.13 0.19 -0.04 1.87 1.82 2qbc31 LYS 15 HB3 -0.07 0.01 0.06 -0.04 1.79 1.75 2qbc31 LYS 15 HG2 -0.23 0.18 -0.04 -0.04 1.46 1.32 2qbc31 LYS 15 HG3 -0.69 0.22 0.12 -0.04 1.46 1.06 2qbc31 LYS 15 HD2 -0.10 -0.16 0.02 -0.04 1.69 1.42 2qbc31 LYS 15 HD3 -0.09 0.01 -0.05 -0.04 1.68 1.51 2qbc31 LYS 15 HE2 -0.09 -0.08 -0.04 -0.04 2.99 2.74 2qbc31 LYS 15 HE3 -0.18 -0.04 -0.20 -0.04 2.99 2.53 2qbc31 THR 16 H -0.21 0.51 0.12 -0.55 8.28 8.15 2qbc31 THR 16 HA -0.03 0.27 0.84 -0.75 4.39 4.70 2qbc31 THR 16 HB -0.03 -0.23 0.16 -0.04 4.32 4.19 2qbc31 THR 16 HG23 -0.00 0.02 -0.26 -0.04 1.22 0.94 2qbc31 GLY 17 H -0.03 0.09 0.11 -0.55 8.43 8.05 2qbc31 GLY 17 HA2 -0.03 0.09 0.35 -0.51 4.01 3.91 2qbc31 GLY 17 HA3 -0.03 -0.03 0.32 -0.51 4.01 3.76 2qbc31 LYS 18 H -0.08 -0.05 -0.57 -0.55 8.42 7.17 2qbc31 LYS 18 HA -0.07 0.24 0.61 -0.75 4.32 4.35 2qbc31 LYS 18 HB2 -0.05 -0.17 0.19 -0.04 1.87 1.81 2qbc31 LYS 18 HB3 -0.04 0.14 -0.08 -0.04 1.79 1.76 2qbc31 LYS 18 HG2 -0.03 0.07 -0.06 -0.04 1.46 1.40 2qbc31 LYS 18 HG3 -0.05 -0.07 -0.10 -0.04 1.46 1.20 2qbc31 LYS 18 HD2 -0.07 -0.42 -0.18 -0.04 1.69 0.98 2qbc31 LYS 18 HD3 -0.04 0.08 0.02 -0.04 1.68 1.70 2qbc31 LYS 18 HE2 -0.02 0.09 -0.02 -0.04 2.99 3.01 2qbc31 LYS 18 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.87 2qbc31 GLY 19 H -0.08 0.12 0.12 -0.55 8.43 8.04 2qbc31 GLY 19 HA2 -0.19 0.10 0.35 -0.51 4.01 3.76 2qbc31 GLY 19 HA3 -0.10 -0.02 0.33 -0.51 4.01 3.72 2qbc31 GLY 20 H -0.10 -0.06 -0.34 -0.55 8.43 7.38 2qbc31 GLY 20 HA2 0.00 -0.05 0.34 -0.51 4.01 3.79 2qbc31 GLY 20 HA3 -0.05 -0.03 0.28 -0.51 4.01 3.71 2qbc31 PHE 21 H 0.22 -0.24 0.26 -0.55 8.34 8.02 2qbc31 PHE 21 HA 0.07 0.30 0.68 -0.75 4.62 4.92 2qbc31 PHE 21 HB2 0.17 -0.15 0.08 -0.04 3.15 3.22 2qbc31 PHE 21 HB3 0.24 -0.11 -0.01 -0.04 3.06 3.14 2qbc31 PHE 21 HD2 0.02 -0.17 -0.05 -0.04 7.28 7.04 2qbc31 PHE 21 HE2 -0.03 -0.05 -0.04 -0.04 7.38 7.22 2qbc31 PHE 21 HZ -0.05 -0.01 -0.05 -0.04 7.32 7.18 2qbc31 LYS 22 H 0.27 -0.39 0.24 -0.55 8.42 7.98 2qbc31 LYS 22 HA 0.06 0.07 0.26 -0.75 4.32 3.95 2qbc31 LYS 22 HB2 0.03 -0.18 -0.28 -0.04 1.87 1.40 2qbc31 LYS 22 HB3 0.06 0.44 0.06 -0.04 1.79 2.30 2qbc31 LYS 22 HG2 -0.04 0.14 -0.11 -0.04 1.46 1.41 2qbc31 LYS 22 HG3 -0.11 -0.16 -0.19 -0.04 1.46 0.96 2qbc31 LYS 22 HD2 -0.05 0.04 -0.30 -0.04 1.69 1.34 2qbc31 LYS 22 HD3 -0.03 -0.13 -0.19 -0.04 1.68 1.29 2qbc31 LYS 22 HE2 0.00 0.02 -0.13 -0.04 2.99 2.84 2qbc31 LYS 22 HE3 -0.01 0.07 -0.08 -0.04 2.99 2.93 2qbc31 HIS 23 H -0.33 0.46 0.26 -0.55 8.41 8.25 2qbc31 HIS 23 HA -0.11 0.29 0.71 -0.75 4.63 4.76 2qbc31 HIS 23 HB2 -0.34 -0.01 0.28 -0.04 3.26 3.15 2qbc31 HIS 23 HB3 -0.23 -0.05 -0.16 -0.04 3.20 2.72 2qbc31 HIS 23 HD2 0.11 -0.24 -0.22 -0.04 6.97 6.58 2qbc31 HIS 23 HE1 -0.04 -0.06 -0.15 -0.04 7.75 7.47 2qbc31 LYS 24 H 0.11 0.21 0.21 -0.55 8.42 8.40 2qbc31 LYS 24 HA -0.14 0.20 0.91 -0.75 4.32 4.54 2qbc31 LYS 24 HB2 -0.04 -0.02 0.05 -0.04 1.87 1.82 2qbc31 LYS 24 HB3 -0.00 -0.00 -0.00 -0.04 1.79 1.74 2qbc31 LYS 24 HG2 -0.03 0.07 0.07 -0.04 1.46 1.53 2qbc31 LYS 24 HG3 -0.02 -0.05 0.00 -0.04 1.46 1.36 2qbc31 LYS 24 HD2 0.02 -0.05 -0.05 -0.04 1.69 1.56 2qbc31 LYS 24 HD3 0.03 0.12 0.06 -0.04 1.68 1.86 2qbc31 LYS 24 HE2 0.01 0.03 0.03 -0.04 2.99 3.03 2qbc31 LYS 24 HE3 0.00 -0.08 -0.00 -0.04 2.99 2.87 2qbc31 HIS 25 H -0.05 0.34 0.15 -0.55 8.41 8.30 2qbc31 HIS 25 HA 0.13 -0.06 0.51 -0.75 4.63 4.45 2qbc31 HIS 25 HB2 0.02 0.32 0.22 -0.04 3.26 3.78 2qbc31 HIS 25 HB3 0.04 -0.02 0.07 -0.04 3.20 3.24 2qbc31 HIS 25 HD2 0.07 -0.12 -0.00 -0.04 6.97 6.87 2qbc31 HIS 25 HE1 -0.06 0.04 -0.10 -0.04 7.75 7.59 2qbc31 ALA 26 H 0.17 0.02 0.13 -0.55 8.40 8.17 2qbc31 ALA 26 HA 0.06 0.12 0.50 -0.75 4.34 4.27 2qbc31 ALA 26 HB3 0.05 -0.03 0.12 -0.04 1.41 1.51 2qbc31 ASN 27 H 0.04 0.08 0.11 -0.55 8.53 8.22 2qbc31 ASN 27 HA 0.04 -0.06 0.38 -0.75 4.76 4.37 2qbc31 ASN 27 HB2 0.02 0.06 0.21 -0.04 2.88 3.12 2qbc31 ASN 27 HB3 0.01 -0.02 0.11 -0.04 2.79 2.86 2qbc31 ASN 27 HD21 0.03 0.00 -0.08 -0.04 7.03 6.94 2qbc31 ASN 27 HD22 0.02 0.00 -0.01 -0.04 7.74 7.71 2qbc31 LEU 28 H 0.05 -0.06 -0.14 -0.55 8.37 7.67 2qbc31 LEU 28 HA 0.04 0.10 0.52 -0.75 4.35 4.25 2qbc31 LEU 28 HB2 0.06 0.23 -0.29 -0.04 1.64 1.60 2qbc31 LEU 28 HB3 0.06 0.07 -0.13 -0.04 1.64 1.60 2qbc31 LEU 28 HG 0.04 -0.08 0.13 -0.04 1.64 1.68 2qbc31 LEU 28 HD13 0.03 -0.03 0.04 -0.04 0.93 0.94 2qbc31 LEU 28 HD23 0.07 -0.01 -0.17 -0.04 0.89 0.73 2qbc31 ARG 29 H 0.06 -0.14 0.12 -0.55 8.46 7.96 2qbc31 ARG 29 HA 0.03 0.19 0.56 -0.75 4.34 4.36 2qbc31 ARG 29 HB2 0.01 -0.00 0.13 -0.04 1.90 1.99 2qbc31 ARG 29 HB3 0.02 0.17 -0.11 -0.04 1.80 1.85 2qbc31 ARG 29 HG2 0.04 -0.10 -0.14 -0.04 1.67 1.44 2qbc31 ARG 29 HG3 0.05 -0.02 -0.17 -0.04 1.67 1.49 2qbc31 ARG 29 HD2 0.02 -0.02 -0.05 -0.04 3.22 3.12 2qbc31 ARG 29 HD3 -0.00 -0.01 -0.05 -0.04 3.22 3.12 2qbc31 HIS 30 H 0.11 0.09 0.09 -0.55 8.41 8.16 2qbc31 HIS 30 HA 0.00 0.15 0.71 -0.75 4.63 4.74 2qbc31 HIS 30 HB2 0.00 0.03 -0.19 -0.04 3.26 3.07 2qbc31 HIS 30 HB3 0.01 0.00 -0.01 -0.04 3.20 3.16 2qbc31 HIS 30 HD2 0.00 0.00 -0.02 -0.04 6.97 6.91 2qbc31 HIS 30 HE1 0.00 0.00 0.03 -0.04 7.75 7.74 2qbc31 ILE 31 H 0.38 0.14 0.07 -0.55 8.25 8.29 2qbc31 ILE 31 HA 0.06 -0.07 0.37 -0.75 4.18 3.79 2qbc31 ILE 31 HB -0.10 0.02 0.05 -0.04 1.89 1.82 2qbc31 ILE 31 HG12 -0.02 0.06 -0.13 -0.04 1.49 1.35 2qbc31 ILE 31 HG13 -0.01 -0.09 -0.07 -0.04 1.21 0.99 2qbc31 ILE 31 HG23 -0.18 0.01 -0.23 -0.04 0.93 0.50 2qbc31 ILE 31 HD13 -0.05 0.02 -0.02 -0.04 0.88 0.78 2qbc31 LEU 32 H 0.04 -0.03 0.02 -0.55 8.37 7.85 2qbc31 LEU 32 HA 0.02 0.31 0.84 -0.75 4.35 4.77 2qbc31 LEU 32 HB2 0.02 -0.00 -0.14 -0.04 1.64 1.48 2qbc31 LEU 32 HB3 0.02 0.07 -0.08 -0.04 1.64 1.62 2qbc31 LEU 32 HG 0.05 -0.21 -0.66 -0.04 1.64 0.78 2qbc31 LEU 32 HD13 0.03 0.03 -0.26 -0.04 0.93 0.68 2qbc31 LEU 32 HD23 0.04 0.05 -0.41 -0.04 0.89 0.52 2qbc31 THR 33 H 0.02 -0.04 0.08 -0.55 8.28 7.79 2qbc31 THR 33 HA 0.01 0.11 0.36 -0.75 4.39 4.11 2qbc31 THR 33 HB 0.01 -0.00 0.12 -0.04 4.32 4.41 2qbc31 THR 33 HG23 0.01 -0.00 -0.03 -0.04 1.22 1.16 2qbc31 LYS 34 H 0.00 0.01 -0.44 -0.55 8.42 7.44 2qbc31 LYS 34 HA -0.00 0.18 0.66 -0.75 4.32 4.40 2qbc31 LYS 34 HB2 -0.01 0.02 0.17 -0.04 1.87 2.02 2qbc31 LYS 34 HB3 -0.00 0.01 0.02 -0.04 1.79 1.77 2qbc31 LYS 34 HG2 -0.00 -0.09 -0.06 -0.04 1.46 1.27 2qbc31 LYS 34 HG3 -0.01 0.05 -0.19 -0.04 1.46 1.27 2qbc31 LYS 34 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 2qbc31 LYS 34 HD3 -0.02 -0.02 -0.04 -0.04 1.68 1.56 2qbc31 LYS 34 HE2 -0.02 0.05 -0.06 -0.04 2.99 2.92 2qbc31 LYS 34 HE3 -0.01 0.01 0.03 -0.04 2.99 2.97 2qbc31 LYS 35 H 0.00 0.52 -0.50 -0.55 8.42 7.88 2qbc31 LYS 35 HA -0.00 0.11 0.89 -0.75 4.32 4.56 2qbc31 LYS 35 HB2 0.00 0.18 0.06 -0.04 1.87 2.07 2qbc31 LYS 35 HB3 0.00 -0.03 -0.03 -0.04 1.79 1.69 2qbc31 LYS 35 HG2 -0.00 -0.01 -0.01 -0.04 1.46 1.39 2qbc31 LYS 35 HG3 -0.00 -0.11 -0.37 -0.04 1.46 0.94 2qbc31 LYS 35 HD2 0.01 -0.05 0.07 -0.04 1.69 1.68 2qbc31 LYS 35 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 2qbc31 LYS 35 HE2 -0.00 -0.10 0.03 -0.04 2.99 2.87 2qbc31 LYS 35 HE3 -0.01 0.13 0.10 -0.04 2.99 3.17 2qbc31 ALA 36 H -0.01 0.14 0.12 -0.55 8.40 8.11 2qbc31 ALA 36 HA -0.01 0.07 0.45 -0.75 4.34 4.10 2qbc31 ALA 36 HB3 -0.01 0.00 0.15 -0.04 1.41 1.51 2qbc31 THR 37 H -0.02 0.19 0.24 -0.55 8.28 8.14 2qbc31 THR 37 HA -0.01 0.13 0.36 -0.75 4.39 4.11 2qbc31 THR 37 HB -0.02 0.05 0.07 -0.04 4.32 4.37 2qbc31 THR 37 HG23 -0.01 0.02 0.12 -0.04 1.22 1.31 2qbc31 LYS 38 H -0.04 0.01 -0.29 -0.55 8.42 7.54 2qbc31 LYS 38 HA -0.13 0.11 0.33 -0.75 4.32 3.88 2qbc31 LYS 38 HB2 -0.09 0.03 0.06 -0.04 1.87 1.83 2qbc31 LYS 38 HB3 -0.06 -0.13 0.08 -0.04 1.79 1.64 2qbc31 LYS 38 HG2 -0.20 0.07 -0.36 -0.04 1.46 0.92 2qbc31 LYS 38 HG3 -0.27 0.04 -0.07 -0.04 1.46 1.13 2qbc31 LYS 38 HD2 -0.06 -0.01 -0.00 -0.04 1.69 1.58 2qbc31 LYS 38 HD3 -0.04 -0.03 -0.02 -0.04 1.68 1.55 2qbc31 LYS 38 HE2 -0.00 0.03 -0.05 -0.04 2.99 2.93 2qbc31 LYS 38 HE3 -0.08 0.02 -0.03 -0.04 2.99 2.86 2qbc31 ARG 39 H -0.04 -0.01 -0.10 -0.55 8.46 7.76 2qbc31 ARG 39 HA 0.04 0.04 0.33 -0.75 4.34 3.99 2qbc31 ARG 39 HB2 0.00 -0.08 0.14 -0.04 1.90 1.93 2qbc31 ARG 39 HB3 -0.00 0.14 0.16 -0.04 1.80 2.05 2qbc31 ARG 39 HG2 0.00 0.10 -0.27 -0.04 1.67 1.47 2qbc31 ARG 39 HG3 0.01 -0.01 0.00 -0.04 1.67 1.63 2qbc31 ARG 39 HD2 0.00 -0.07 0.06 -0.04 3.22 3.16 2qbc31 ARG 39 HD3 0.00 -0.01 0.03 -0.04 3.22 3.20 2qbc31 LYS 40 H -0.01 0.45 -0.22 -0.55 8.42 8.08 2qbc31 LYS 40 HA 0.01 0.10 0.45 -0.75 4.32 4.13 2qbc31 LYS 40 HB2 0.00 0.05 0.06 -0.04 1.87 1.94 2qbc31 LYS 40 HB3 0.01 0.00 0.03 -0.04 1.79 1.80 2qbc31 LYS 40 HG2 0.01 0.00 -0.02 -0.04 1.46 1.41 2qbc31 LYS 40 HG3 -0.00 0.26 -0.15 -0.04 1.46 1.52 2qbc31 LYS 40 HD2 0.01 -0.04 -0.07 -0.04 1.69 1.55 2qbc31 LYS 40 HD3 0.01 0.01 -0.08 -0.04 1.68 1.58 2qbc31 LYS 40 HE2 -0.00 -0.05 -0.28 -0.04 2.99 2.61 2qbc31 LYS 40 HE3 0.00 -0.03 -0.06 -0.04 2.99 2.86 2qbc31 ARG 41 H -0.02 0.75 0.02 -0.55 8.46 8.66 2qbc31 ARG 41 HA 0.01 -0.03 0.42 -0.75 4.34 3.99 2qbc31 ARG 41 HB2 -0.03 0.03 0.17 -0.04 1.90 2.02 2qbc31 ARG 41 HB3 -0.08 0.05 0.15 -0.04 1.80 1.87 2qbc31 ARG 41 HG2 -0.00 0.01 0.17 -0.04 1.67 1.81 2qbc31 ARG 41 HG3 -0.01 -0.05 0.09 -0.04 1.67 1.66 2qbc31 ARG 41 HD2 -0.03 -0.03 0.01 -0.04 3.22 3.13 2qbc31 ARG 41 HD3 -0.05 -0.06 -0.02 -0.04 3.22 3.05 2qbc31 HIS 42 H 0.07 0.28 -0.98 -0.55 8.41 7.23 2qbc31 HIS 42 HA -0.02 0.06 0.78 -0.75 4.63 4.69 2qbc31 HIS 42 HB2 -0.04 0.12 0.10 -0.04 3.26 3.40 2qbc31 HIS 42 HB3 -0.09 -0.05 -0.00 -0.04 3.20 3.02 2qbc31 HIS 42 HD2 -0.01 0.08 0.05 -0.04 6.97 7.04 2qbc31 HIS 42 HE1 -0.01 -0.05 -0.03 -0.04 7.75 7.61 2qbc31 LEU 43 H 0.04 0.44 0.10 -0.55 8.37 8.40 2qbc31 LEU 43 HA -0.24 0.09 0.73 -0.75 4.35 4.17 2qbc31 LEU 43 HB2 0.03 0.04 0.16 -0.04 1.64 1.83 2qbc31 LEU 43 HB3 0.07 -0.04 0.11 -0.04 1.64 1.73 2qbc31 LEU 43 HG -0.05 0.20 -0.00 -0.04 1.64 1.75 2qbc31 LEU 43 HD13 0.00 0.00 -0.04 -0.04 0.93 0.85 2qbc31 LEU 43 HD23 -0.31 -0.04 -0.05 -0.04 0.89 0.46 2qbc31 ARG 44 H 0.07 0.12 -0.29 -0.55 8.46 7.81 2qbc31 ARG 44 HA 0.07 0.03 0.50 -0.75 4.34 4.19 2qbc31 ARG 44 HB2 0.05 0.10 0.09 -0.04 1.90 2.10 2qbc31 ARG 44 HB3 0.04 -0.08 -0.04 -0.04 1.80 1.68 2qbc31 ARG 44 HG2 0.04 0.00 0.01 -0.04 1.67 1.67 2qbc31 ARG 44 HG3 0.03 0.03 -0.02 -0.04 1.67 1.67 2qbc31 ARG 44 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.17 2qbc31 ARG 44 HD3 0.02 -0.05 -0.01 -0.04 3.22 3.13 2qbc31 PRO 45 HA 0.02 -0.04 0.48 -0.51 4.44 4.39 2qbc31 PRO 45 HB2 0.03 0.07 0.04 -0.04 2.28 2.38 2qbc31 PRO 45 HB3 0.04 -0.06 0.11 -0.04 2.02 2.07 2qbc31 PRO 45 HG2 0.11 0.13 -0.01 -0.04 2.03 2.22 2qbc31 PRO 45 HG3 0.07 -0.02 0.07 -0.04 2.03 2.10 2qbc31 PRO 45 HD2 0.10 -0.02 -0.38 -0.04 3.68 3.34 2qbc31 PRO 45 HD3 0.07 0.10 0.08 -0.04 3.65 3.86 2qbc31 LYS 46 H -0.02 -0.02 0.17 -0.55 8.42 7.99 2qbc31 LYS 46 HA -0.20 0.25 0.57 -0.75 4.32 4.18 2qbc31 LYS 46 HB2 -0.06 -0.11 0.04 -0.04 1.87 1.70 2qbc31 LYS 46 HB3 -0.11 0.02 0.17 -0.04 1.79 1.83 2qbc31 LYS 46 HG2 -0.03 -0.08 0.10 -0.04 1.46 1.40 2qbc31 LYS 46 HG3 -0.04 0.00 0.00 -0.04 1.46 1.39 2qbc31 LYS 46 HD2 -0.09 0.20 0.05 -0.04 1.69 1.81 2qbc31 LYS 46 HD3 -0.04 0.06 -0.05 -0.04 1.68 1.61 2qbc31 LYS 46 HE2 -0.02 0.03 -0.00 -0.04 2.99 2.96 2qbc31 LYS 46 HE3 -0.01 -0.07 0.00 -0.04 2.99 2.87 2qbc31 ALA 47 H -0.35 0.28 0.24 -0.55 8.40 8.01 2qbc31 ALA 47 HA -0.10 0.04 0.58 -0.75 4.34 4.11 2qbc31 ALA 47 HB3 -0.22 0.06 -0.09 -0.04 1.41 1.12 2qbc31 MET 48 H -0.03 0.16 0.13 -0.55 8.47 8.18 2qbc31 MET 48 HA 0.07 -0.11 0.55 -0.75 4.52 4.28 2qbc31 MET 48 HB2 0.04 0.09 0.02 -0.04 2.15 2.26 2qbc31 MET 48 HB3 0.06 -0.09 0.15 -0.04 2.03 2.11 2qbc31 MET 48 HG2 0.00 0.05 0.09 -0.04 2.63 2.73 2qbc31 MET 48 HG3 0.01 0.04 0.03 -0.04 2.56 2.60 2qbc31 MET 48 HE3 0.04 -0.05 -0.04 -0.04 2.10 2.00 2qbc31 VAL 49 H 0.21 -0.15 0.27 -0.55 8.24 8.02 2qbc31 VAL 49 HA 0.31 0.22 0.52 -0.75 4.13 4.43 2qbc31 VAL 49 HB 0.15 -0.02 0.04 -0.04 2.12 2.25 2qbc31 VAL 49 HG13 0.39 0.01 0.03 -0.04 0.97 1.36 2qbc31 VAL 49 HG23 0.17 -0.09 0.06 -0.04 0.95 1.05 2qbc31 SER 50 H 0.13 0.21 0.16 -0.55 8.46 8.41 2qbc31 SER 50 HA 0.07 0.21 0.28 -0.75 4.49 4.30 2qbc31 SER 50 HB2 0.05 0.04 0.19 -0.04 3.95 4.18 2qbc31 SER 50 HB3 0.07 0.15 0.16 -0.04 3.93 4.28 2qbc31 LYS 51 H 0.08 0.08 -0.92 -0.55 8.42 7.11 2qbc31 LYS 51 HA 0.05 -0.02 0.30 -0.75 4.32 3.90 2qbc31 LYS 51 HB2 0.04 0.04 -0.32 -0.04 1.87 1.59 2qbc31 LYS 51 HB3 0.03 0.15 0.11 -0.04 1.79 2.03 2qbc31 LYS 51 HG2 0.02 0.04 0.01 -0.04 1.46 1.49 2qbc31 LYS 51 HG3 0.03 -0.02 0.10 -0.04 1.46 1.53 2qbc31 LYS 51 HD2 0.05 -0.07 0.04 -0.04 1.69 1.67 2qbc31 LYS 51 HD3 0.04 0.04 0.02 -0.04 1.68 1.74 2qbc31 LYS 51 HE2 0.01 -0.07 -0.00 -0.04 2.99 2.89 2qbc31 LYS 51 HE3 0.01 0.04 -0.00 -0.04 2.99 3.00 2qbc31 GLY 52 H 0.03 0.01 -1.26 -0.55 8.43 6.66 2qbc31 GLY 52 HA2 0.01 0.22 0.65 -0.51 4.01 4.39 2qbc31 GLY 52 HA3 0.02 0.10 0.24 -0.51 4.01 3.86 2qbc31 ASP 53 H 0.02 0.02 -0.08 -0.55 8.40 7.81 2qbc31 ASP 53 HA -0.02 0.26 0.66 -0.75 4.63 4.79 2qbc31 ASP 53 HB2 -0.01 -0.04 -0.01 -0.04 2.71 2.61 2qbc31 ASP 53 HB3 -0.03 0.05 0.10 -0.04 2.70 2.78 2qbc31 LEU 54 H 0.01 0.05 -0.68 -0.55 8.37 7.20 2qbc31 LEU 54 HA -0.06 0.01 0.27 -0.75 4.35 3.82 2qbc31 LEU 54 HB2 0.05 -0.17 -0.03 -0.04 1.64 1.45 2qbc31 LEU 54 HB3 0.03 0.19 -0.10 -0.04 1.64 1.72 2qbc31 LEU 54 HG 0.10 0.08 -0.25 -0.04 1.64 1.52 2qbc31 LEU 54 HD13 0.28 -0.00 -0.04 -0.04 0.93 1.13 2qbc31 LEU 54 HD23 0.07 0.02 -0.06 -0.04 0.89 0.88 2qbc31 GLY 55 H -0.01 0.20 -0.42 -0.55 8.43 7.65 2qbc31 GLY 55 HA2 -0.02 0.09 0.22 -0.51 4.01 3.79 2qbc31 GLY 55 HA3 -0.02 0.08 0.16 -0.51 4.01 3.71 2qbc31 LEU 56 H -0.07 0.30 -0.52 -0.55 8.37 7.53 2qbc31 LEU 56 HA -0.08 0.09 0.39 -0.75 4.35 4.00 2qbc31 LEU 56 HB2 -0.09 0.19 0.15 -0.04 1.64 1.84 2qbc31 LEU 56 HB3 -0.10 -0.03 -0.06 -0.04 1.64 1.41 2qbc31 LEU 56 HG -0.04 0.02 -0.02 -0.04 1.64 1.56 2qbc31 LEU 56 HD13 -0.03 -0.02 -0.06 -0.04 0.93 0.77 2qbc31 LEU 56 HD23 -0.03 -0.01 -0.00 -0.04 0.89 0.80 2qbc31 VAL 57 H -0.25 0.26 -0.01 -0.55 8.24 7.68 2qbc31 VAL 57 HA -0.54 0.00 0.38 -0.75 4.13 3.22 2qbc31 VAL 57 HB -0.65 0.07 0.09 -0.04 2.12 1.59 2qbc31 VAL 57 HG13 -1.69 0.00 -0.06 -0.04 0.97 -0.82 2qbc31 VAL 57 HG23 -0.61 0.01 -0.01 -0.04 0.95 0.29 2qbc31 ILE 58 H -0.18 0.64 -0.28 -0.55 8.25 7.88 2qbc31 ILE 58 HA -0.07 0.07 0.42 -0.75 4.18 3.85 2qbc31 ILE 58 HB 0.01 0.05 0.07 -0.04 1.89 1.98 2qbc31 ILE 58 HG12 0.44 -0.00 -0.07 -0.04 1.49 1.81 2qbc31 ILE 58 HG13 0.04 0.25 -0.08 -0.04 1.21 1.38 2qbc31 ILE 58 HG23 0.11 -0.00 0.04 -0.04 0.93 1.03 2qbc31 ILE 58 HD13 0.15 -0.03 -0.09 -0.04 0.88 0.87 2qbc31 ALA 59 H -0.15 0.09 -0.77 -0.55 8.40 7.03 2qbc31 ALA 59 HA -0.05 0.11 0.64 -0.75 4.34 4.30 2qbc31 ALA 59 HB3 -0.06 0.09 0.02 -0.04 1.41 1.42 2qbc31 CYS 60 H -0.14 0.27 0.20 -0.55 8.50 8.29 2qbc31 CYS 60 HA -0.03 0.11 0.70 -0.75 4.58 4.61 2qbc31 CYS 60 HB2 -0.12 0.07 0.09 -0.04 2.97 2.97 2qbc31 CYS 60 HB3 -0.03 -0.10 0.20 -0.04 2.97 3.00 2qbc31 LEU 61 H -0.09 0.16 -0.15 -0.55 8.37 7.74 2qbc31 LEU 61 HA 0.04 0.14 0.79 -0.75 4.35 4.57 2qbc31 LEU 61 HB2 -0.04 0.01 0.16 -0.04 1.64 1.73 2qbc31 LEU 61 HB3 0.06 0.02 0.04 -0.04 1.64 1.71 2qbc31 LEU 61 HG -0.26 0.12 -0.04 -0.04 1.64 1.42 2qbc31 LEU 61 HD13 -0.19 0.01 -0.09 -0.04 0.93 0.61 2qbc31 LEU 61 HD23 0.01 0.04 -0.53 -0.04 0.89 0.37 2qbc31 PRO 62 HA -0.06 0.10 0.29 -0.51 4.44 4.26 2qbc31 PRO 62 HB2 -0.06 0.04 -0.11 -0.04 2.28 2.10 2qbc31 PRO 62 HB3 -0.13 0.02 0.01 -0.04 2.02 1.88 2qbc31 PRO 62 HG2 0.03 0.08 -0.13 -0.04 2.03 1.96 2qbc31 PRO 62 HG3 -0.02 0.17 -0.07 -0.04 2.03 2.07 2qbc31 PRO 62 HD2 0.10 0.06 -0.14 -0.04 3.68 3.66 2qbc31 PRO 62 HD3 0.01 0.02 -0.99 -0.04 3.65 2.65 2qbc31 TYR 63 H 0.21 0.08 -0.46 -0.55 8.29 7.56 2qbc31 TYR 63 HA 0.02 0.20 0.74 -0.75 4.56 4.76 2qbc31 TYR 63 HB2 0.02 -0.03 0.00 -0.04 3.06 3.02 2qbc31 TYR 63 HB3 0.02 0.04 0.15 -0.04 2.98 3.15 2qbc31 TYR 63 HD2 0.01 -0.02 -0.05 -0.04 7.15 7.06 2qbc31 TYR 63 HE2 0.01 0.17 0.01 -0.04 6.85 7.00 2qbc31 ALA 64 H 0.10 0.51 -0.50 -0.55 8.40 7.96 2qbc31 ALA 64 HA 0.16 0.04 0.16 -0.75 4.34 3.95 2qbc31 ALA 64 HB3 0.28 0.01 0.07 -0.04 1.41 1.73