============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 3 1.000 -6.740 4.797 7.149 -99.200 -91.000 TYR 4 0.840 -5.836 1.617 -2.426 -99.200 -91.000 TYR 15 0.840 0.555 3.625 0.743 -99.200 -91.000 TRP 18 1.040 -7.040 12.741 -4.060 -99.200 -91.000 TRP6 18 1.020 -7.586 10.831 -5.400 -99.200 -91.000 TYR 28 0.840 1.460 1.850 -10.298 -99.200 -91.000 TYR 33 0.840 -5.782 -1.842 -6.187 -99.200 -91.000 PHE 36 1.000 -9.379 -2.725 4.202 -99.200 -91.000 TYR 39 0.840 -2.918 1.377 10.519 -99.200 -91.000 PHE 45 1.000 -8.179 -8.464 3.126 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qhkA12 GLY 6 H 0.24 -0.10 0.08 -0.55 8.43 8.10 1qhkA12 GLY 6 HA2 0.09 -0.41 0.11 -0.51 4.01 3.29 1qhkA12 GLY 6 HA3 0.05 0.06 0.11 -0.51 4.01 3.73 1qhkA12 ASN 7 H 0.10 0.09 -0.41 -0.55 8.53 7.76 1qhkA12 ASN 7 HA 0.11 0.24 0.94 -0.75 4.76 5.29 1qhkA12 ASN 7 HB2 0.12 0.01 -0.05 -0.04 2.88 2.91 1qhkA12 ASN 7 HB3 0.05 0.09 0.10 -0.04 2.79 2.99 1qhkA12 ASN 7 HD21 0.05 0.09 -0.10 -0.04 7.03 7.04 1qhkA12 ASN 7 HD22 0.01 -0.01 -0.16 -0.04 7.74 7.53 1qhkA12 PHE 8 H 0.27 0.37 0.36 -0.55 8.34 8.78 1qhkA12 PHE 8 HA 0.17 0.30 0.74 -0.75 4.62 5.09 1qhkA12 PHE 8 HB2 0.15 -0.03 -0.49 -0.04 3.15 2.74 1qhkA12 PHE 8 HB3 0.22 -0.05 -0.26 -0.04 3.06 2.92 1qhkA12 PHE 8 HD2 0.16 0.08 -0.11 -0.04 7.28 7.36 1qhkA12 PHE 8 HE2 0.05 0.09 -0.07 -0.04 7.38 7.42 1qhkA12 PHE 8 HZ 0.02 0.08 -0.01 -0.04 7.32 7.37 1qhkA12 TYR 9 H 0.40 0.38 0.09 -0.55 8.29 8.61 1qhkA12 TYR 9 HA 0.26 0.12 0.78 -0.75 4.56 4.96 1qhkA12 TYR 9 HB2 0.18 -0.05 -0.29 -0.04 3.06 2.85 1qhkA12 TYR 9 HB3 0.38 -0.00 -0.05 -0.04 2.98 3.26 1qhkA12 TYR 9 HD2 0.09 -0.01 -0.31 -0.04 7.15 6.88 1qhkA12 TYR 9 HE2 0.04 -0.02 -0.21 -0.04 6.85 6.62 1qhkA12 ALA 10 H 0.56 0.57 -0.03 -0.55 8.40 8.96 1qhkA12 ALA 10 HA 0.23 0.28 0.90 -0.75 4.34 4.99 1qhkA12 ALA 10 HB3 0.34 0.02 0.19 -0.04 1.41 1.92 1qhkA12 VAL 11 H 0.08 0.36 0.10 -0.55 8.24 8.23 1qhkA12 VAL 11 HA 0.14 0.14 0.70 -0.75 4.13 4.36 1qhkA12 VAL 11 HB 0.32 -0.02 -0.14 -0.04 2.12 2.24 1qhkA12 VAL 11 HG13 -0.01 0.08 0.06 -0.04 0.97 1.06 1qhkA12 VAL 11 HG23 -0.06 0.01 -0.63 -0.04 0.95 0.23 1qhkA12 ARG 12 H 0.07 0.07 0.14 -0.55 8.46 8.18 1qhkA12 ARG 12 HA 0.06 0.03 0.27 -0.75 4.34 3.94 1qhkA12 ARG 12 HB2 -0.03 0.23 0.50 -0.04 1.90 2.56 1qhkA12 ARG 12 HB3 0.01 -0.26 -0.24 -0.04 1.80 1.27 1qhkA12 ARG 12 HG2 0.02 0.03 0.08 -0.04 1.67 1.75 1qhkA12 ARG 12 HG3 0.03 -0.03 0.13 -0.04 1.67 1.76 1qhkA12 ARG 12 HD2 -0.04 -0.00 -0.01 -0.04 3.22 3.13 1qhkA12 ARG 12 HD3 -0.00 0.03 -0.09 -0.04 3.22 3.12 1qhkA12 LYS 13 H 0.05 -0.04 0.16 -0.55 8.42 8.03 1qhkA12 LYS 13 HA 0.04 -0.00 0.42 -0.75 4.32 4.02 1qhkA12 LYS 13 HB2 0.04 -0.03 -0.01 -0.04 1.87 1.82 1qhkA12 LYS 13 HB3 0.03 0.24 -0.21 -0.04 1.79 1.81 1qhkA12 LYS 13 HG2 0.03 0.06 -0.06 -0.04 1.46 1.45 1qhkA12 LYS 13 HG3 0.03 -0.10 0.17 -0.04 1.46 1.52 1qhkA12 LYS 13 HD2 0.03 -0.01 0.03 -0.04 1.69 1.69 1qhkA12 LYS 13 HD3 0.03 0.01 -0.02 -0.04 1.68 1.66 1qhkA12 LYS 13 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 1qhkA12 LYS 13 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 1qhkA12 GLY 14 H 0.03 0.04 0.15 -0.55 8.43 8.10 1qhkA12 GLY 14 HA2 0.02 0.00 0.33 -0.51 4.01 3.86 1qhkA12 GLY 14 HA3 0.03 0.10 0.54 -0.51 4.01 4.17 1qhkA12 ARG 15 H 0.03 0.04 0.14 -0.55 8.46 8.11 1qhkA12 ARG 15 HA 0.05 0.18 0.71 -0.75 4.34 4.52 1qhkA12 ARG 15 HB2 0.02 -0.07 0.12 -0.04 1.90 1.92 1qhkA12 ARG 15 HB3 0.02 0.03 0.13 -0.04 1.80 1.94 1qhkA12 ARG 15 HG2 0.04 0.05 0.03 -0.04 1.67 1.75 1qhkA12 ARG 15 HG3 0.02 -0.05 -0.00 -0.04 1.67 1.60 1qhkA12 ARG 15 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.15 1qhkA12 ARG 15 HD3 -0.01 0.08 -0.07 -0.04 3.22 3.18 1qhkA12 GLU 16 H 0.03 -0.04 0.14 -0.55 8.60 8.18 1qhkA12 GLU 16 HA 0.05 0.28 0.50 -0.75 4.29 4.37 1qhkA12 GLU 16 HB2 0.02 0.05 -0.01 -0.04 2.09 2.10 1qhkA12 GLU 16 HB3 0.01 0.11 0.18 -0.04 1.99 2.25 1qhkA12 GLU 16 HG2 0.02 -0.30 0.20 -0.04 2.34 2.22 1qhkA12 GLU 16 HG3 0.01 0.05 0.06 -0.04 2.34 2.42 1qhkA12 THR 17 H 0.04 -0.11 -0.24 -0.55 8.28 7.41 1qhkA12 THR 17 HA 0.03 0.20 0.02 -0.75 4.39 3.89 1qhkA12 THR 17 HB 0.07 -0.38 -0.45 -0.04 4.32 3.52 1qhkA12 THR 17 HG23 0.09 -0.01 -0.81 -0.04 1.22 0.45 1qhkA12 GLY 18 H 0.01 0.07 -0.41 -0.55 8.43 7.56 1qhkA12 GLY 18 HA2 -0.00 0.17 0.73 -0.51 4.01 4.40 1qhkA12 GLY 18 HA3 -0.10 -0.03 0.36 -0.51 4.01 3.72 1qhkA12 ILE 19 H -0.12 0.19 0.18 -0.55 8.25 7.95 1qhkA12 ILE 19 HA 0.09 0.34 0.94 -0.75 4.18 4.80 1qhkA12 ILE 19 HB 0.46 -0.04 0.01 -0.04 1.89 2.28 1qhkA12 ILE 19 HG12 0.10 0.38 -0.47 -0.04 1.49 1.46 1qhkA12 ILE 19 HG13 0.11 -0.02 -0.43 -0.04 1.21 0.82 1qhkA12 ILE 19 HG23 0.48 -0.01 -0.15 -0.04 0.93 1.21 1qhkA12 ILE 19 HD13 -0.10 -0.02 -0.35 -0.04 0.88 0.36 1qhkA12 TYR 20 H 0.24 0.47 0.30 -0.55 8.29 8.75 1qhkA12 TYR 20 HA -0.01 0.22 0.84 -0.75 4.56 4.85 1qhkA12 TYR 20 HB2 0.10 0.00 0.01 -0.04 3.06 3.14 1qhkA12 TYR 20 HB3 -0.03 -0.21 0.07 -0.04 2.98 2.78 1qhkA12 TYR 20 HD2 0.00 -0.01 -0.03 -0.04 7.15 7.07 1qhkA12 TYR 20 HE2 -0.06 -0.01 -0.11 -0.04 6.85 6.64 1qhkA12 ASN 21 H 0.01 0.10 0.00 -0.55 8.53 8.09 1qhkA12 ASN 21 HA -0.65 0.25 0.43 -0.75 4.76 4.04 1qhkA12 ASN 21 HB2 -1.36 0.11 -0.32 -0.04 2.88 1.27 1qhkA12 ASN 21 HB3 -0.41 -0.00 0.00 -0.04 2.79 2.33 1qhkA12 ASN 21 HD21 -0.07 0.01 -0.04 -0.04 7.03 6.90 1qhkA12 ASN 21 HD22 -0.21 0.02 -0.01 -0.04 7.74 7.49 1qhkA12 THR 22 H -0.03 0.57 0.25 -0.55 8.28 8.52 1qhkA12 THR 22 HA -0.00 0.18 0.66 -0.75 4.39 4.47 1qhkA12 THR 22 HB -0.08 -0.32 -0.04 -0.04 4.32 3.84 1qhkA12 THR 22 HG23 -0.02 0.01 0.17 -0.04 1.22 1.35 1qhkA12 TRP 23 H 0.18 0.22 0.23 -0.55 7.97 8.06 1qhkA12 TRP 23 HA -0.02 0.23 0.65 -0.75 4.62 4.72 1qhkA12 TRP 23 HB2 -0.02 0.11 0.11 -0.04 3.23 3.38 1qhkA12 TRP 23 HB3 -0.03 -0.02 0.23 -0.04 3.23 3.37 1qhkA12 TRP 23 HD1 -0.02 0.01 0.00 -0.04 7.22 7.17 1qhkA12 TRP 23 HE1 -0.02 0.05 -0.04 -0.04 10.20 10.16 1qhkA12 TRP 23 HE3 -0.02 -0.02 0.14 -0.04 7.59 7.66 1qhkA12 TRP 23 HZ2 -0.01 0.04 -0.02 -0.04 7.44 7.41 1qhkA12 TRP 23 HZ3 -0.01 0.06 -0.01 -0.04 7.13 7.13 1qhkA12 TRP 23 HH2 -0.01 0.06 -0.01 -0.04 7.19 7.19 1qhkA12 ASN 24 H -0.15 0.08 0.11 -0.55 8.53 8.02 1qhkA12 ASN 24 HA -0.94 0.17 0.47 -0.75 4.76 3.69 1qhkA12 ASN 24 HB2 -0.19 -0.06 0.17 -0.04 2.88 2.75 1qhkA12 ASN 24 HB3 -0.27 0.10 -0.01 -0.04 2.79 2.57 1qhkA12 ASN 24 HD21 -0.10 0.03 0.03 -0.04 7.03 6.95 1qhkA12 ASN 24 HD22 -0.05 0.06 0.02 -0.04 7.74 7.73 1qhkA12 GLU 25 H -0.19 0.05 -0.14 -0.55 8.60 7.77 1qhkA12 GLU 25 HA -0.34 0.10 0.26 -0.75 4.29 3.56 1qhkA12 GLU 25 HB2 -0.11 -0.09 -0.04 -0.04 2.09 1.81 1qhkA12 GLU 25 HB3 -0.32 0.09 -0.00 -0.04 1.99 1.72 1qhkA12 GLU 25 HG2 -0.11 -0.11 0.05 -0.04 2.34 2.12 1qhkA12 GLU 25 HG3 -0.05 0.07 -0.02 -0.04 2.34 2.30 1qhkA12 CYS 26 H -0.18 0.02 -1.07 -0.55 8.50 6.72 1qhkA12 CYS 26 HA 0.05 0.03 0.33 -0.75 4.58 4.24 1qhkA12 CYS 26 HB2 0.21 0.00 0.05 -0.04 2.97 3.19 1qhkA12 CYS 26 HB3 0.07 0.22 0.20 -0.04 2.97 3.42 1qhkA12 LYS 27 H -0.58 0.34 -0.01 -0.55 8.42 7.61 1qhkA12 LYS 27 HA -0.24 0.22 0.29 -0.75 4.32 3.84 1qhkA12 LYS 27 HB2 -1.13 0.02 0.21 -0.04 1.87 0.94 1qhkA12 LYS 27 HB3 -0.45 -0.00 -0.04 -0.04 1.79 1.26 1qhkA12 LYS 27 HG2 -0.12 0.05 0.03 -0.04 1.46 1.38 1qhkA12 LYS 27 HG3 -0.37 -0.01 -0.00 -0.04 1.46 1.03 1qhkA12 LYS 27 HD2 -0.38 -0.04 -0.01 -0.04 1.69 1.22 1qhkA12 LYS 27 HD3 -0.13 0.00 -0.02 -0.04 1.68 1.49 1qhkA12 LYS 27 HE2 0.42 0.02 -0.00 -0.04 2.99 3.39 1qhkA12 LYS 27 HE3 0.44 -0.02 -0.01 -0.04 2.99 3.37 1qhkA12 ASN 28 H -0.42 0.90 0.07 -0.55 8.53 8.54 1qhkA12 ASN 28 HA -0.20 0.02 0.28 -0.75 4.76 4.10 1qhkA12 ASN 28 HB2 -0.24 -0.09 -0.05 -0.04 2.88 2.46 1qhkA12 ASN 28 HB3 -0.31 -0.09 -0.11 -0.04 2.79 2.25 1qhkA12 ASN 28 HD21 -0.12 -0.01 -0.01 -0.04 7.03 6.85 1qhkA12 ASN 28 HD22 -0.10 0.00 -0.06 -0.04 7.74 7.55 1qhkA12 GLN 29 H -0.43 0.39 -0.43 -0.55 8.47 7.45 1qhkA12 GLN 29 HA -0.35 -0.02 0.37 -0.75 4.36 3.61 1qhkA12 GLN 29 HB2 -0.49 -0.10 -0.01 -0.04 2.15 1.51 1qhkA12 GLN 29 HB3 -1.05 -0.00 0.12 -0.04 2.02 1.04 1qhkA12 GLN 29 HG2 -0.45 0.19 0.13 -0.04 2.40 2.23 1qhkA12 GLN 29 HG3 -0.52 -0.00 -0.31 -0.04 2.39 1.52 1qhkA12 GLN 29 HE21 -0.34 0.14 -0.75 -0.04 6.97 5.99 1qhkA12 GLN 29 HE22 0.40 -0.18 -0.16 -0.04 7.69 7.70 1qhkA12 VAL 30 H -0.39 0.32 -0.54 -0.55 8.24 7.08 1qhkA12 VAL 30 HA -0.82 0.08 0.70 -0.75 4.13 3.34 1qhkA12 VAL 30 HB -0.33 -0.08 0.09 -0.04 2.12 1.75 1qhkA12 VAL 30 HG13 -0.42 -0.04 -0.39 -0.04 0.97 0.08 1qhkA12 VAL 30 HG23 -0.58 -0.02 0.08 -0.04 0.95 0.38 1qhkA12 ASP 31 H -0.11 0.24 -0.16 -0.55 8.40 7.82 1qhkA12 ASP 31 HA -0.00 0.09 0.96 -0.75 4.63 4.93 1qhkA12 ASP 31 HB2 -0.15 -0.24 -0.13 -0.04 2.71 2.15 1qhkA12 ASP 31 HB3 -0.06 0.05 0.00 -0.04 2.70 2.66 1qhkA12 GLY 32 H 0.15 0.16 0.02 -0.55 8.43 8.21 1qhkA12 GLY 32 HA2 0.05 0.00 0.25 -0.51 4.01 3.80 1qhkA12 GLY 32 HA3 0.04 0.23 0.89 -0.51 4.01 4.65 1qhkA12 TYR 33 H 0.33 0.04 -0.04 -0.55 8.29 8.07 1qhkA12 TYR 33 HA 0.02 0.17 0.88 -0.75 4.56 4.87 1qhkA12 TYR 33 HB2 0.04 0.04 0.04 -0.04 3.06 3.15 1qhkA12 TYR 33 HB3 0.05 -0.08 -0.04 -0.04 2.98 2.86 1qhkA12 TYR 33 HD2 -0.01 -0.16 -0.35 -0.04 7.15 6.59 1qhkA12 TYR 33 HE2 -0.03 0.04 -0.12 -0.04 6.85 6.70 1qhkA12 GLY 34 H 0.02 0.17 0.08 -0.55 8.43 8.16 1qhkA12 GLY 34 HA2 0.07 0.09 0.37 -0.51 4.01 4.02 1qhkA12 GLY 34 HA3 0.04 0.00 0.36 -0.51 4.01 3.91 1qhkA12 GLY 35 H 0.06 0.07 -0.02 -0.55 8.43 7.99 1qhkA12 GLY 35 HA2 0.05 0.28 0.85 -0.51 4.01 4.69 1qhkA12 GLY 35 HA3 0.03 -0.03 0.35 -0.51 4.01 3.85 1qhkA12 ALA 36 H 0.21 0.18 -0.62 -0.55 8.40 7.62 1qhkA12 ALA 36 HA 0.14 -0.02 0.32 -0.75 4.34 4.02 1qhkA12 ALA 36 HB3 0.24 0.04 -0.06 -0.04 1.41 1.58 1qhkA12 ILE 37 H 0.05 0.03 0.19 -0.55 8.25 7.97 1qhkA12 ILE 37 HA -0.14 0.20 0.74 -0.75 4.18 4.22 1qhkA12 ILE 37 HB 0.01 -0.07 0.19 -0.04 1.89 1.99 1qhkA12 ILE 37 HG12 -0.02 0.02 0.06 -0.04 1.49 1.50 1qhkA12 ILE 37 HG13 0.02 0.14 0.02 -0.04 1.21 1.35 1qhkA12 ILE 37 HG23 0.05 -0.01 -0.09 -0.04 0.93 0.83 1qhkA12 ILE 37 HD13 0.01 0.05 -0.09 -0.04 0.88 0.80 1qhkA12 TYR 38 H -0.26 0.27 0.18 -0.55 8.29 7.92 1qhkA12 TYR 38 HA 0.06 0.12 0.49 -0.75 4.56 4.48 1qhkA12 TYR 38 HB2 -0.29 -0.09 -0.11 -0.04 3.06 2.53 1qhkA12 TYR 38 HB3 -0.20 0.22 -0.15 -0.04 2.98 2.80 1qhkA12 TYR 38 HD2 0.14 -0.09 -0.58 -0.04 7.15 6.58 1qhkA12 TYR 38 HE2 0.08 -0.02 -0.06 -0.04 6.85 6.81 1qhkA12 LYS 39 H 0.45 0.70 0.10 -0.55 8.42 9.11 1qhkA12 LYS 39 HA 0.12 0.13 0.94 -0.75 4.32 4.75 1qhkA12 LYS 39 HB2 0.18 0.12 0.13 -0.04 1.87 2.26 1qhkA12 LYS 39 HB3 -0.03 -0.03 0.18 -0.04 1.79 1.87 1qhkA12 LYS 39 HG2 -0.60 -0.00 0.01 -0.04 1.46 0.82 1qhkA12 LYS 39 HG3 -0.23 -0.02 0.10 -0.04 1.46 1.27 1qhkA12 LYS 39 HD2 0.02 0.13 -0.43 -0.04 1.69 1.37 1qhkA12 LYS 39 HD3 0.15 0.07 -0.15 -0.04 1.68 1.71 1qhkA12 LYS 39 HE2 0.26 0.00 -0.02 -0.04 2.99 3.19 1qhkA12 LYS 39 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 1qhkA12 LYS 40 H 0.24 0.17 -0.02 -0.55 8.42 8.25 1qhkA12 LYS 40 HA -1.03 -0.01 0.43 -0.75 4.32 2.96 1qhkA12 LYS 40 HB2 -0.23 0.02 0.12 -0.04 1.87 1.73 1qhkA12 LYS 40 HB3 -0.34 -0.00 -0.05 -0.04 1.79 1.36 1qhkA12 LYS 40 HG2 -1.63 0.02 0.12 -0.04 1.46 -0.06 1qhkA12 LYS 40 HG3 -0.77 0.03 0.02 -0.04 1.46 0.70 1qhkA12 LYS 40 HD2 -0.23 -0.01 -0.02 -0.04 1.69 1.38 1qhkA12 LYS 40 HD3 -0.28 0.00 0.02 -0.04 1.68 1.38 1qhkA12 LYS 40 HE2 -0.13 0.02 -0.02 -0.04 2.99 2.82 1qhkA12 LYS 40 HE3 -0.10 0.01 -0.01 -0.04 2.99 2.85 1qhkA12 PHE 41 H -0.12 0.73 0.41 -0.55 8.34 8.80 1qhkA12 PHE 41 HA -0.04 0.12 0.57 -0.75 4.62 4.52 1qhkA12 PHE 41 HB2 0.12 -0.04 -0.33 -0.04 3.15 2.86 1qhkA12 PHE 41 HB3 0.08 -0.30 -0.12 -0.04 3.06 2.68 1qhkA12 PHE 41 HD2 -0.00 -0.08 0.03 -0.04 7.28 7.18 1qhkA12 PHE 41 HE2 -0.16 0.02 -0.05 -0.04 7.38 7.15 1qhkA12 PHE 41 HZ -0.09 0.03 -0.10 -0.04 7.32 7.11 1qhkA12 ASN 42 H 0.34 0.20 0.07 -0.55 8.53 8.59 1qhkA12 ASN 42 HA 0.34 0.08 0.89 -0.75 4.76 5.31 1qhkA12 ASN 42 HB2 0.09 0.07 -0.06 -0.04 2.88 2.93 1qhkA12 ASN 42 HB3 0.09 0.02 0.11 -0.04 2.79 2.97 1qhkA12 ASN 42 HD21 0.12 0.00 0.14 -0.04 7.03 7.25 1qhkA12 ASN 42 HD22 0.10 0.03 0.08 -0.04 7.74 7.92 1qhkA12 SER 43 H -0.16 0.11 -0.18 -0.55 8.46 7.69 1qhkA12 SER 43 HA -0.52 0.13 0.45 -0.75 4.49 3.80 1qhkA12 SER 43 HB2 -0.11 0.19 0.26 -0.04 3.95 4.25 1qhkA12 SER 43 HB3 -0.05 0.02 -0.37 -0.04 3.93 3.49 1qhkA12 TYR 44 H -1.73 0.28 0.09 -0.55 8.29 6.37 1qhkA12 TYR 44 HA -0.37 0.07 0.30 -0.75 4.56 3.81 1qhkA12 TYR 44 HB2 -0.12 0.04 0.10 -0.04 3.06 3.05 1qhkA12 TYR 44 HB3 -0.18 0.02 -0.01 -0.04 2.98 2.77 1qhkA12 TYR 44 HD2 0.10 -0.02 -0.05 -0.04 7.15 7.14 1qhkA12 TYR 44 HE2 0.03 0.04 -0.03 -0.04 6.85 6.84 1qhkA12 GLU 45 H -0.25 -0.04 -0.79 -0.55 8.60 6.97 1qhkA12 GLU 45 HA -0.26 0.11 0.47 -0.75 4.29 3.86 1qhkA12 GLU 45 HB2 -0.13 -0.00 0.03 -0.04 2.09 1.95 1qhkA12 GLU 45 HB3 -0.11 0.07 0.04 -0.04 1.99 1.95 1qhkA12 GLU 45 HG2 -0.07 -0.08 -0.06 -0.04 2.34 2.08 1qhkA12 GLU 45 HG3 -0.08 0.00 0.00 -0.04 2.34 2.22 1qhkA12 GLN 46 H -0.27 0.35 0.07 -0.55 8.47 8.08 1qhkA12 GLN 46 HA -0.17 0.12 0.52 -0.75 4.36 4.07 1qhkA12 GLN 46 HB2 -0.12 -0.13 0.16 -0.04 2.15 2.02 1qhkA12 GLN 46 HB3 0.19 0.08 0.02 -0.04 2.02 2.27 1qhkA12 GLN 46 HG2 -0.06 -0.06 -0.01 -0.04 2.40 2.23 1qhkA12 GLN 46 HG3 0.02 -0.01 0.02 -0.04 2.39 2.38 1qhkA12 GLN 46 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 1qhkA12 GLN 46 HE22 0.05 0.04 -0.01 -0.04 7.69 7.72 1qhkA12 ALA 47 H -0.79 0.27 -0.09 -0.55 8.40 7.25 1qhkA12 ALA 47 HA -2.15 0.14 0.30 -0.75 4.34 1.88 1qhkA12 ALA 47 HB3 -0.19 -0.02 -0.07 -0.04 1.41 1.09 1qhkA12 LYS 48 H -0.49 0.39 -0.44 -0.55 8.42 7.32 1qhkA12 LYS 48 HA -0.26 0.05 0.38 -0.75 4.32 3.73 1qhkA12 LYS 48 HB2 -0.51 0.21 0.28 -0.04 1.87 1.81 1qhkA12 LYS 48 HB3 -0.30 -0.02 -0.01 -0.04 1.79 1.42 1qhkA12 LYS 48 HG2 -0.60 -0.03 0.00 -0.04 1.46 0.79 1qhkA12 LYS 48 HG3 -1.38 -0.04 0.01 -0.04 1.46 0.01 1qhkA12 LYS 48 HD2 -0.24 -0.01 -0.04 -0.04 1.69 1.36 1qhkA12 LYS 48 HD3 -0.19 0.01 -0.04 -0.04 1.68 1.42 1qhkA12 LYS 48 HE2 -0.11 -0.02 -0.03 -0.04 2.99 2.80 1qhkA12 LYS 48 HE3 -0.06 -0.03 -0.03 -0.04 2.99 2.83 1qhkA12 SER 49 H -0.23 0.52 -0.03 -0.55 8.46 8.17 1qhkA12 SER 49 HA -0.10 -0.05 0.34 -0.75 4.49 3.92 1qhkA12 SER 49 HB2 -0.11 0.20 0.26 -0.04 3.95 4.26 1qhkA12 SER 49 HB3 -0.03 0.04 0.04 -0.04 3.93 3.93 1qhkA12 PHE 50 H -0.06 0.42 -0.66 -0.55 8.34 7.48 1qhkA12 PHE 50 HA 0.02 -0.00 0.50 -0.75 4.62 4.38 1qhkA12 PHE 50 HB2 0.10 -0.03 0.05 -0.04 3.15 3.23 1qhkA12 PHE 50 HB3 0.10 0.11 0.05 -0.04 3.06 3.27 1qhkA12 PHE 50 HD2 0.18 0.03 -0.10 -0.04 7.28 7.34 1qhkA12 PHE 50 HE2 0.08 -0.02 -0.02 -0.04 7.38 7.38 1qhkA12 PHE 50 HZ 0.05 -0.04 -0.01 -0.04 7.32 7.29 1qhkA12 LEU 51 H 0.01 0.48 0.08 -0.55 8.37 8.39 1qhkA12 LEU 51 HA 0.11 0.11 0.40 -0.75 4.35 4.22 1qhkA12 LEU 51 HB2 -0.06 -0.01 0.25 -0.04 1.64 1.78 1qhkA12 LEU 51 HB3 -0.02 -0.12 -0.08 -0.04 1.64 1.37 1qhkA12 LEU 51 HG 0.04 0.24 -0.13 -0.04 1.64 1.76 1qhkA12 LEU 51 HD13 0.11 0.07 -0.03 -0.04 0.93 1.05 1qhkA12 LEU 51 HD23 -0.00 -0.10 -0.23 -0.04 0.89 0.51 1qhkA12 GLY 52 H -0.07 0.34 -0.58 -0.55 8.43 7.58 1qhkA12 GLY 52 HA2 -0.10 0.06 0.07 -0.51 4.01 3.53 1qhkA12 GLY 52 HA3 -0.05 0.11 0.61 -0.51 4.01 4.17