============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 3 1.000 37.784 -7.273 50.100 -99.200 -91.000 TYR 8 0.840 50.976 -5.761 61.640 -99.200 -91.000 TYR 10 0.840 53.460 -8.835 66.636 -99.200 -91.000 HIS 12 0.900 54.293 -14.567 68.409 -99.200 -91.000 HIS 16 0.900 38.474 -6.638 67.149 -99.200 -91.000 HIS 24 0.900 49.643 -13.273 63.674 -99.200 -91.000 HIS 26 0.900 55.991 -18.063 64.821 -99.200 -91.000 HIS 29 0.900 64.917 -16.935 69.699 -99.200 -91.000 HIS 47 0.900 42.973 7.222 61.753 -99.200 -91.000 PHE 48 1.000 42.982 -1.826 62.552 -99.200 -91.000 HIS 60 0.900 61.046 -5.053 58.840 -99.200 -91.000 HIS 62 0.900 53.561 -1.633 51.424 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3bkuA1 GLN 51 HA -0.01 0.16 0.47 -0.75 4.36 4.22 3bkuA1 GLN 51 HB2 0.00 -0.06 0.15 -0.04 2.15 2.19 3bkuA1 GLN 51 HB3 0.01 -0.01 0.16 -0.04 2.02 2.14 3bkuA1 GLN 51 HG2 0.00 -0.01 0.09 -0.04 2.40 2.44 3bkuA1 GLN 51 HG3 0.00 0.00 0.23 -0.04 2.39 2.59 3bkuA1 GLN 51 HE21 -0.06 -0.06 -0.08 -0.04 6.97 6.73 3bkuA1 GLN 51 HE22 -0.04 -0.01 0.02 -0.04 7.69 7.62 3bkuA1 GLY 52 H 0.01 0.02 0.11 -0.55 8.43 8.02 3bkuA1 GLY 52 HA2 0.09 0.19 1.03 -0.51 4.01 4.81 3bkuA1 GLY 52 HA3 0.12 0.06 0.52 -0.51 4.01 4.19 3bkuA1 PHE 53 H 0.31 0.56 0.26 -0.55 8.34 8.92 3bkuA1 PHE 53 HA 0.02 0.34 1.13 -0.75 4.62 5.35 3bkuA1 PHE 53 HB2 0.01 -0.00 0.12 -0.04 3.15 3.24 3bkuA1 PHE 53 HB3 0.01 -0.04 0.21 -0.04 3.06 3.21 3bkuA1 PHE 53 HD2 0.01 -0.02 -0.07 -0.04 7.28 7.16 3bkuA1 PHE 53 HE2 0.01 -0.01 -0.04 -0.04 7.38 7.30 3bkuA1 PHE 53 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.25 3bkuA1 ALA 54 H 0.21 0.42 0.40 -0.55 8.40 8.88 3bkuA1 ALA 54 HA 0.07 0.18 0.68 -0.75 4.34 4.52 3bkuA1 ALA 54 HB3 0.04 -0.01 -0.15 -0.04 1.41 1.25 3bkuA1 VAL 55 H 0.02 0.61 0.32 -0.55 8.24 8.64 3bkuA1 VAL 55 HA 0.03 0.28 1.07 -0.75 4.13 4.76 3bkuA1 VAL 55 HB 0.02 -0.05 0.24 -0.04 2.12 2.29 3bkuA1 VAL 55 HG13 0.01 0.00 -0.14 -0.04 0.97 0.80 3bkuA1 VAL 55 HG23 0.03 -0.00 -0.09 -0.04 0.95 0.85 3bkuA1 LEU 56 H 0.01 0.73 0.29 -0.55 8.37 8.86 3bkuA1 LEU 56 HA -0.01 0.27 1.11 -0.75 4.35 4.97 3bkuA1 LEU 56 HB2 -0.01 -0.07 -0.04 -0.04 1.64 1.47 3bkuA1 LEU 56 HB3 0.02 0.03 0.16 -0.04 1.64 1.81 3bkuA1 LEU 56 HG 0.29 -0.01 -0.23 -0.04 1.64 1.65 3bkuA1 LEU 56 HD13 0.07 0.02 -0.11 -0.04 0.93 0.86 3bkuA1 LEU 56 HD23 -0.20 -0.01 -0.10 -0.04 0.89 0.53 3bkuA1 SER 57 H 0.04 0.77 0.41 -0.55 8.46 9.14 3bkuA1 SER 57 HA -0.25 0.37 1.20 -0.75 4.49 5.06 3bkuA1 SER 57 HB2 -0.05 -0.00 0.04 -0.04 3.95 3.90 3bkuA1 SER 57 HB3 -0.04 -0.08 0.00 -0.04 3.93 3.78 3bkuA1 TYR 58 H -0.53 0.54 0.39 -0.55 8.29 8.14 3bkuA1 TYR 58 HA 0.09 0.18 0.34 -0.75 4.56 4.41 3bkuA1 TYR 58 HB2 0.06 0.10 -0.04 -0.04 3.06 3.14 3bkuA1 TYR 58 HB3 0.02 -0.00 -0.12 -0.04 2.98 2.83 3bkuA1 TYR 58 HD2 0.05 0.00 -0.46 -0.04 7.15 6.70 3bkuA1 TYR 58 HE2 -0.06 -0.02 -0.16 -0.04 6.85 6.58 3bkuA1 VAL 59 H 0.29 0.94 0.27 -0.55 8.24 9.19 3bkuA1 VAL 59 HA 0.18 0.27 1.11 -0.75 4.13 4.94 3bkuA1 VAL 59 HB 0.36 -0.05 -0.08 -0.04 2.12 2.32 3bkuA1 VAL 59 HG13 0.13 -0.02 -0.13 -0.04 0.97 0.91 3bkuA1 VAL 59 HG23 0.07 -0.01 -0.19 -0.04 0.95 0.77 3bkuA1 TYR 60 H 0.07 0.39 0.33 -0.55 8.29 8.54 3bkuA1 TYR 60 HA 0.09 0.19 0.63 -0.75 4.56 4.72 3bkuA1 TYR 60 HB2 0.09 0.02 0.12 -0.04 3.06 3.25 3bkuA1 TYR 60 HB3 0.13 0.09 -0.13 -0.04 2.98 3.02 3bkuA1 TYR 60 HD2 0.20 0.06 -0.19 -0.04 7.15 7.19 3bkuA1 TYR 60 HE2 0.19 0.03 -0.11 -0.04 6.85 6.92 3bkuA1 GLU 61 H 0.17 0.19 0.18 -0.55 8.60 8.60 3bkuA1 GLU 61 HA -0.01 0.09 0.55 -0.75 4.29 4.17 3bkuA1 HIS 62 H 0.03 0.65 0.38 -0.55 8.41 8.93 3bkuA1 HIS 62 HA -0.12 0.12 0.32 -0.75 4.63 4.20 3bkuA1 HIS 62 HB2 -0.09 0.06 0.09 -0.04 3.26 3.29 3bkuA1 HIS 62 HB3 -0.05 -0.03 0.06 -0.04 3.20 3.14 3bkuA1 HIS 62 HD2 -0.04 -0.01 -0.07 -0.04 6.97 6.80 3bkuA1 HIS 62 HE1 0.12 -0.01 -0.07 -0.04 7.75 7.76 3bkuA1 GLU 63 H 0.05 0.05 -0.04 -0.55 8.60 8.10 3bkuA1 GLU 63 HA -0.03 0.17 0.43 -0.75 4.29 4.11 3bkuA1 LYS 64 H 0.05 0.06 -0.35 -0.55 8.42 7.63 3bkuA1 LYS 64 HA 0.03 -0.04 0.39 -0.75 4.32 3.94 3bkuA1 ARG 65 H 0.02 0.13 0.25 -0.55 8.46 8.30 3bkuA1 ARG 65 HA 0.01 0.16 0.17 -0.75 4.34 3.92 3bkuA1 HIS 79 HA -0.05 0.02 0.21 -0.75 4.63 4.05 3bkuA1 HIS 79 HB2 -0.10 -0.03 0.12 -0.04 3.26 3.22 3bkuA1 HIS 79 HB3 -0.05 0.03 0.05 -0.04 3.20 3.18 3bkuA1 HIS 79 HD2 -0.02 0.00 0.00 -0.04 6.97 6.91 3bkuA1 HIS 79 HE1 0.02 0.02 -0.00 -0.04 7.75 7.75 3bkuA1 ASP 80 H 0.04 0.14 0.10 -0.55 8.40 8.13 3bkuA1 ASP 80 HA -0.00 0.06 0.30 -0.75 4.63 4.24 3bkuA1 LEU 81 H -0.07 0.02 -0.65 -0.55 8.37 7.12 3bkuA1 LEU 81 HA -0.02 0.30 0.80 -0.75 4.35 4.67 3bkuA1 LEU 81 HB2 0.03 0.06 -0.05 -0.04 1.64 1.63 3bkuA1 LEU 81 HB3 0.12 -0.09 0.01 -0.04 1.64 1.64 3bkuA1 LEU 81 HG -0.01 -0.02 -0.04 -0.04 1.64 1.52 3bkuA1 LEU 81 HD13 -0.13 -0.03 -0.10 -0.04 0.93 0.63 3bkuA1 LEU 81 HD23 0.07 -0.05 -0.28 -0.04 0.89 0.59 3bkuA1 SER 82 H 0.03 1.26 0.10 -0.55 8.46 9.30 3bkuA1 SER 82 HA 0.10 0.09 0.73 -0.75 4.49 4.66 3bkuA1 SER 82 HB2 0.13 -0.05 0.03 -0.04 3.95 4.03 3bkuA1 SER 82 HB3 -0.01 0.02 0.04 -0.04 3.93 3.95 3bkuA1 VAL 83 H 0.07 0.47 0.39 -0.55 8.24 8.62 3bkuA1 VAL 83 HA 0.04 0.15 0.83 -0.75 4.13 4.39 3bkuA1 VAL 83 HB 0.11 0.08 0.11 -0.04 2.12 2.38 3bkuA1 VAL 83 HG13 0.10 -0.02 -0.16 -0.04 0.97 0.85 3bkuA1 VAL 83 HG23 0.10 -0.01 -0.14 -0.04 0.95 0.86 3bkuA1 ALA 84 H 0.06 0.32 0.39 -0.55 8.40 8.63 3bkuA1 ALA 84 HA 0.04 0.09 0.44 -0.75 4.34 4.16 3bkuA1 ALA 84 HB3 0.04 0.05 -0.00 -0.04 1.41 1.45 3bkuA1 THR 85 H 0.07 0.28 0.20 -0.55 8.28 8.27 3bkuA1 THR 85 HA 0.03 0.31 1.14 -0.75 4.39 5.13 3bkuA1 THR 85 HB 0.16 -0.02 0.01 -0.04 4.32 4.43 3bkuA1 THR 85 HG23 0.04 0.01 -0.29 -0.04 1.22 0.94 3bkuA1 LEU 86 H -0.03 0.70 0.36 -0.55 8.37 8.86 3bkuA1 LEU 86 HA 0.05 0.14 0.93 -0.75 4.35 4.72 3bkuA1 LEU 86 HB2 -0.01 0.00 0.05 -0.04 1.64 1.64 3bkuA1 LEU 86 HB3 -0.05 -0.04 0.15 -0.04 1.64 1.66 3bkuA1 LEU 86 HG -0.04 0.05 -0.16 -0.04 1.64 1.45 3bkuA1 LEU 86 HD13 -0.00 -0.00 0.07 -0.04 0.93 0.95 3bkuA1 LEU 86 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.76 3bkuA1 HIS 87 H 0.09 0.21 0.20 -0.55 8.41 8.37 3bkuA1 HIS 87 HA -0.06 0.38 1.11 -0.75 4.63 5.32 3bkuA1 HIS 87 HB2 -0.02 -0.03 0.10 -0.04 3.26 3.27 3bkuA1 HIS 87 HB3 -0.09 -0.02 -0.08 -0.04 3.20 2.96 3bkuA1 HIS 87 HD2 0.19 -0.01 -0.13 -0.04 6.97 6.97 3bkuA1 HIS 87 HE1 0.14 -0.01 -0.16 -0.04 7.75 7.67 3bkuA1 VAL 88 H -0.13 0.74 0.32 -0.55 8.24 8.61 3bkuA1 VAL 88 HA -0.27 0.16 0.89 -0.75 4.13 4.15 3bkuA1 VAL 88 HB -0.11 -0.07 0.04 -0.04 2.12 1.94 3bkuA1 VAL 88 HG13 -0.09 0.02 -0.17 -0.04 0.97 0.69 3bkuA1 VAL 88 HG23 -0.09 0.02 -0.32 -0.04 0.95 0.52 3bkuA1 HIS 89 H -0.49 0.19 0.13 -0.55 8.41 7.70 3bkuA1 HIS 89 HA -0.12 0.12 0.82 -0.75 4.63 4.69 3bkuA1 HIS 89 HB2 -0.05 -0.03 0.20 -0.04 3.26 3.34 3bkuA1 HIS 89 HB3 -0.07 0.22 0.11 -0.04 3.20 3.41 3bkuA1 HIS 89 HD2 -0.05 -0.00 0.04 -0.04 6.97 6.91 3bkuA1 HIS 89 HE1 -0.44 0.02 -0.07 -0.04 7.75 7.21 3bkuA1 ILE 90 H -0.00 0.21 0.20 -0.55 8.25 8.11 3bkuA1 ILE 90 HA -0.01 0.14 0.56 -0.75 4.18 4.10 3bkuA1 ILE 90 HB -0.03 -0.00 0.06 -0.04 1.89 1.87 3bkuA1 ILE 90 HG12 -0.03 0.01 -0.20 -0.04 1.49 1.23 3bkuA1 ILE 90 HG13 -0.01 -0.06 -0.18 -0.04 1.21 0.92 3bkuA1 ILE 90 HG23 -0.06 0.02 -0.05 -0.04 0.93 0.80 3bkuA1 ILE 90 HD13 -0.05 0.00 -0.12 -0.04 0.88 0.67 3bkuA1 ASN 91 H 0.03 0.39 -0.09 -0.55 8.53 8.31 3bkuA1 ASN 91 HA 0.03 0.16 0.33 -0.75 4.76 4.53 3bkuA1 ASN 91 HB2 0.04 -0.13 0.23 -0.04 2.88 2.98 3bkuA1 ASN 91 HB3 0.02 0.24 -0.02 -0.04 2.79 2.98 3bkuA1 ASN 91 HD21 0.01 -0.02 -0.04 -0.04 7.03 6.94 3bkuA1 ASN 91 HD22 0.01 0.13 -0.08 -0.04 7.74 7.76 3bkuA1 HIS 92 H 0.12 0.14 0.14 -0.55 8.41 8.26 3bkuA1 HIS 92 HA -0.04 0.14 0.43 -0.75 4.63 4.40 3bkuA1 HIS 92 HB2 -0.01 0.04 0.13 -0.04 3.26 3.37 3bkuA1 HIS 92 HB3 -0.01 -0.06 0.16 -0.04 3.20 3.25 3bkuA1 HIS 92 HD2 -0.00 -0.00 0.01 -0.04 6.97 6.92 3bkuA1 HIS 92 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.69 3bkuA1 ASP 93 H -0.04 -0.04 -0.07 -0.55 8.40 7.70 3bkuA1 ASP 93 HA -0.11 0.26 1.00 -0.75 4.63 5.03 3bkuA1 ASP 93 HB2 -0.09 -0.02 0.07 -0.04 2.71 2.63 3bkuA1 ASP 93 HB3 -0.09 -0.03 0.04 -0.04 2.70 2.57 3bkuA1 ASP 94 H -0.02 -0.05 -0.02 -0.55 8.40 7.77 3bkuA1 ASP 94 HA -0.05 0.28 0.89 -0.75 4.63 5.00 3bkuA1 ASP 94 HB2 0.00 -0.07 -0.01 -0.04 2.71 2.59 3bkuA1 ASP 94 HB3 0.00 0.09 -0.02 -0.04 2.70 2.73 3bkuA1 CYS 95 H -0.15 0.55 0.35 -0.55 8.50 8.71 3bkuA1 CYS 95 HA -0.03 0.05 1.02 -0.75 4.58 4.86 3bkuA1 CYS 95 HB2 -0.07 -0.02 -0.13 -0.04 2.97 2.72 3bkuA1 CYS 95 HB3 -0.16 -0.01 -0.13 -0.04 2.97 2.63 3bkuA1 LEU 96 H -0.09 1.15 0.49 -0.55 8.37 9.37 3bkuA1 LEU 96 HA -0.08 0.16 0.81 -0.75 4.35 4.48 3bkuA1 LEU 96 HB2 -0.08 -0.05 0.07 -0.04 1.64 1.54 3bkuA1 LEU 96 HB3 -0.10 0.02 0.19 -0.04 1.64 1.71 3bkuA1 LEU 96 HG -0.13 -0.03 -0.31 -0.04 1.64 1.14 3bkuA1 LEU 96 HD13 -0.12 0.00 -0.04 -0.04 0.93 0.73 3bkuA1 LEU 96 HD23 -0.08 -0.01 -0.07 -0.04 0.89 0.69 3bkuA1 GLU 97 H -0.28 0.57 0.38 -0.55 8.60 8.73 3bkuA1 GLU 97 HA -0.44 0.40 1.16 -0.75 4.29 4.67 3bkuA1 GLU 97 HB2 -0.28 -0.02 -0.15 -0.04 2.09 1.60 3bkuA1 GLU 97 HB3 -0.70 0.02 0.11 -0.04 1.99 1.38 3bkuA1 GLU 97 HG2 -0.34 -0.04 -0.25 -0.04 2.34 1.66 3bkuA1 GLU 97 HG3 -0.72 0.05 -0.10 -0.04 2.34 1.52 3bkuA1 ILE 98 H -0.23 0.63 0.31 -0.55 8.25 8.41 3bkuA1 ILE 98 HA -0.19 0.28 1.13 -0.75 4.18 4.64 3bkuA1 ILE 98 HB -0.08 -0.09 0.20 -0.04 1.89 1.89 3bkuA1 ILE 98 HG12 -0.09 0.04 -0.10 -0.04 1.49 1.29 3bkuA1 ILE 98 HG13 -0.15 -0.09 -0.40 -0.04 1.21 0.53 3bkuA1 ILE 98 HG23 -0.04 -0.00 -0.15 -0.04 0.93 0.70 3bkuA1 ILE 98 HD13 -0.06 -0.01 -0.09 -0.04 0.88 0.68 3bkuA1 ALA 99 H -0.08 0.94 0.37 -0.55 8.40 9.08 3bkuA1 ALA 99 HA 0.02 0.16 1.12 -0.75 4.34 4.89 3bkuA1 ALA 99 HB3 0.07 -0.00 0.03 -0.04 1.41 1.47 3bkuA1 VAL 100 H 0.05 0.70 0.48 -0.55 8.24 8.92 3bkuA1 VAL 100 HA 0.08 0.26 1.00 -0.75 4.13 4.71 3bkuA1 VAL 100 HB 0.09 -0.10 0.27 -0.04 2.12 2.34 3bkuA1 VAL 100 HG13 0.19 0.00 -0.04 -0.04 0.97 1.08 3bkuA1 VAL 100 HG23 0.04 0.01 -0.01 -0.04 0.95 0.94 3bkuA1 LEU 101 H 0.10 0.64 0.44 -0.55 8.37 9.01 3bkuA1 LEU 101 HA 0.07 0.45 1.17 -0.75 4.35 5.28 3bkuA1 LEU 101 HB2 0.07 -0.13 -0.03 -0.04 1.64 1.51 3bkuA1 LEU 101 HB3 0.09 0.03 -0.05 -0.04 1.64 1.67 3bkuA1 LEU 101 HG 0.07 0.04 -0.26 -0.04 1.64 1.45 3bkuA1 LEU 101 HD13 0.11 -0.03 -0.18 -0.04 0.93 0.79 3bkuA1 LEU 101 HD23 0.18 0.03 -0.36 -0.04 0.89 0.69 3bkuA1 LYS 102 H -0.06 0.67 0.28 -0.55 8.42 8.75 3bkuA1 LYS 102 HA -0.53 0.24 0.96 -0.75 4.32 4.24 3bkuA1 LYS 102 HB2 -0.80 -0.05 -0.10 -0.04 1.87 0.88 3bkuA1 LYS 102 HB3 -0.26 0.06 -0.01 -0.04 1.79 1.54 3bkuA1 LYS 102 HG2 -0.38 0.00 -0.20 -0.04 1.46 0.85 3bkuA1 LYS 102 HG3 -1.20 0.01 -0.00 -0.04 1.46 0.23 3bkuA1 LYS 102 HD2 -0.31 -0.03 -0.05 -0.04 1.69 1.26 3bkuA1 LYS 102 HD3 -0.16 0.03 -0.06 -0.04 1.68 1.45 3bkuA1 LYS 102 HE2 -0.12 -0.01 -0.05 -0.04 2.99 2.77 3bkuA1 LYS 102 HE3 -0.13 -0.00 -0.03 -0.04 2.99 2.79 3bkuA1 GLY 103 H -0.26 0.65 0.19 -0.55 8.43 8.46 3bkuA1 GLY 103 HA2 -0.11 0.03 0.22 -0.51 4.01 3.64 3bkuA1 GLY 103 HA3 -0.07 0.12 0.87 -0.51 4.01 4.41 3bkuA1 ASP 104 H -0.03 0.17 0.10 -0.55 8.40 8.10 3bkuA1 ASP 104 HA -0.01 0.22 0.78 -0.75 4.63 4.86 3bkuA1 ASP 104 HB2 -0.01 0.13 0.12 -0.04 2.71 2.91 3bkuA1 ASP 104 HB3 -0.00 -0.03 0.23 -0.04 2.70 2.86 3bkuA1 MET 105 H 0.00 0.48 0.21 -0.55 8.47 8.62 3bkuA1 MET 105 HA 0.02 0.05 0.22 -0.75 4.52 4.06 3bkuA1 MET 105 HB2 0.01 0.03 0.09 -0.04 2.15 2.24 3bkuA1 MET 105 HB3 0.02 0.00 0.03 -0.04 2.03 2.04 3bkuA1 MET 105 HG2 0.02 0.23 0.20 -0.04 2.63 3.03 3bkuA1 MET 105 HG3 0.02 0.05 0.07 -0.04 2.56 2.66 3bkuA1 MET 105 HE3 0.02 -0.01 -0.42 -0.04 2.10 1.64 3bkuA1 GLY 106 H 0.01 0.05 -0.49 -0.55 8.43 7.45 3bkuA1 GLY 106 HA2 0.02 0.11 0.41 -0.51 4.01 4.04 3bkuA1 GLY 106 HA3 0.02 0.05 0.24 -0.51 4.01 3.80 3bkuA1 ASP 107 H 0.03 0.06 -0.04 -0.55 8.40 7.90 3bkuA1 ASP 107 HA 0.09 0.04 0.35 -0.75 4.63 4.36 3bkuA1 ASP 107 HB2 0.02 0.04 0.11 -0.04 2.71 2.83 3bkuA1 ASP 107 HB3 0.01 0.02 0.04 -0.04 2.70 2.73 3bkuA1 VAL 108 H 0.05 0.59 -0.41 -0.55 8.24 7.92 3bkuA1 VAL 108 HA 0.15 0.06 0.27 -0.75 4.13 3.85 3bkuA1 VAL 108 HB 0.04 0.02 0.01 -0.04 2.12 2.16 3bkuA1 VAL 108 HG13 0.05 0.01 -0.30 -0.04 0.97 0.69 3bkuA1 VAL 108 HG23 0.03 0.07 -0.49 -0.04 0.95 0.51 3bkuA1 GLN 109 H 0.06 0.63 0.03 -0.55 8.47 8.63 3bkuA1 GLN 109 HA 0.04 -0.03 0.26 -0.75 4.36 3.88 3bkuA1 GLN 109 HB2 0.03 0.02 0.15 -0.04 2.15 2.30 3bkuA1 GLN 109 HB3 0.04 0.11 0.10 -0.04 2.02 2.22 3bkuA1 GLN 109 HG2 0.01 -0.01 -0.01 -0.04 2.40 2.35 3bkuA1 GLN 109 HG3 0.02 -0.02 -0.03 -0.04 2.39 2.33 3bkuA1 GLN 109 HE21 -0.00 0.02 0.02 -0.04 6.97 6.97 3bkuA1 GLN 109 HE22 0.01 -0.02 0.06 -0.04 7.69 7.71 3bkuA1 HIS 110 H 0.19 0.29 -0.87 -0.55 8.41 7.48 3bkuA1 HIS 110 HA 0.03 0.07 0.66 -0.75 4.63 4.63 3bkuA1 HIS 110 HB2 0.03 0.09 0.03 -0.04 3.26 3.38 3bkuA1 HIS 110 HB3 0.06 0.10 0.09 -0.04 3.20 3.41 3bkuA1 HIS 110 HD2 0.01 -0.02 -0.04 -0.04 6.97 6.88 3bkuA1 HIS 110 HE1 0.01 0.01 -0.02 -0.04 7.75 7.70 3bkuA1 PHE 111 H 0.25 0.57 0.16 -0.55 8.34 8.76 3bkuA1 PHE 111 HA -0.11 -0.00 0.42 -0.75 4.62 4.18 3bkuA1 PHE 111 HB2 -0.03 0.02 0.15 -0.04 3.15 3.24 3bkuA1 PHE 111 HB3 -0.00 0.12 0.15 -0.04 3.06 3.28 3bkuA1 PHE 111 HD2 -0.03 -0.03 0.00 -0.04 7.28 7.18 3bkuA1 PHE 111 HE2 0.00 -0.00 -0.06 -0.04 7.38 7.28 3bkuA1 PHE 111 HZ 0.05 0.00 -0.03 -0.04 7.32 7.30 3bkuA1 ALA 112 H 0.07 0.41 -0.41 -0.55 8.40 7.92 3bkuA1 ALA 112 HA -0.22 0.05 0.36 -0.75 4.34 3.77 3bkuA1 ALA 112 HB3 -0.02 0.02 -0.11 -0.04 1.41 1.26 3bkuA1 ASP 113 H 0.05 0.30 -0.26 -0.55 8.40 7.94 3bkuA1 ASP 113 HA 0.01 -0.01 0.31 -0.75 4.63 4.19 3bkuA1 ASP 113 HB2 0.18 0.12 0.25 -0.04 2.71 3.22 3bkuA1 ASP 113 HB3 0.07 -0.05 0.04 -0.04 2.70 2.72 3bkuA1 ASP 114 H 0.03 0.68 -0.14 -0.55 8.40 8.43 3bkuA1 ASP 114 HA -0.01 -0.01 0.28 -0.75 4.63 4.14 3bkuA1 ASP 114 HB2 0.02 0.07 0.12 -0.04 2.71 2.87 3bkuA1 ASP 114 HB3 -0.02 -0.03 -0.02 -0.04 2.70 2.59 3bkuA1 VAL 115 H -0.16 0.40 -0.12 -0.55 8.24 7.80 3bkuA1 VAL 115 HA -0.19 -0.02 0.33 -0.75 4.13 3.50 3bkuA1 VAL 115 HB -0.39 0.02 0.10 -0.04 2.12 1.81 3bkuA1 VAL 115 HG13 -0.73 -0.01 -0.19 -0.04 0.97 -0.00 3bkuA1 VAL 115 HG23 -0.42 0.04 0.06 -0.04 0.95 0.59 3bkuA1 ILE 116 H -0.15 0.56 -0.08 -0.55 8.25 8.02 3bkuA1 ILE 116 HA -0.08 -0.01 0.38 -0.75 4.18 3.71 3bkuA1 ILE 116 HB -0.03 0.05 0.07 -0.04 1.89 1.94 3bkuA1 ILE 116 HG12 0.00 -0.08 -0.03 -0.04 1.49 1.34 3bkuA1 ILE 116 HG13 -0.09 0.29 0.07 -0.04 1.21 1.43 3bkuA1 ILE 116 HG23 0.01 -0.03 -0.06 -0.04 0.93 0.81 3bkuA1 ILE 116 HD13 -0.00 -0.05 -0.26 -0.04 0.88 0.53 3bkuA1 ALA 117 H -0.04 0.97 -0.08 -0.55 8.40 8.70 3bkuA1 ALA 117 HA -0.02 -0.10 0.38 -0.75 4.34 3.85 3bkuA1 ALA 117 HB3 -0.01 -0.04 0.06 -0.04 1.41 1.38 3bkuA1 GLN 118 H -0.07 0.38 -0.63 -0.55 8.47 7.60 3bkuA1 GLN 118 HA -0.04 -0.13 0.37 -0.75 4.36 3.81 3bkuA1 GLN 118 HB2 -0.10 -0.08 0.18 -0.04 2.15 2.12 3bkuA1 GLN 118 HB3 -0.12 0.28 0.16 -0.04 2.02 2.31 3bkuA1 GLN 118 HG2 -0.10 -0.06 0.00 -0.04 2.40 2.20 3bkuA1 GLN 118 HG3 -0.06 0.17 -0.09 -0.04 2.39 2.37 3bkuA1 GLN 118 HE21 -0.04 -0.07 0.02 -0.04 6.97 6.85 3bkuA1 GLN 118 HE22 -0.06 0.05 0.00 -0.04 7.69 7.64 3bkuA1 ARG 119 H -0.03 0.07 0.20 -0.55 8.46 8.15 3bkuA1 ARG 119 HA -0.01 0.12 0.70 -0.75 4.34 4.40 3bkuA1 GLY 120 H 0.00 0.17 0.16 -0.55 8.43 8.22 3bkuA1 GLY 120 HA2 0.03 -0.06 0.36 -0.51 4.01 3.83 3bkuA1 GLY 120 HA3 0.04 0.13 0.67 -0.51 4.01 4.34 3bkuA1 VAL 121 H -0.00 0.31 -0.50 -0.55 8.24 7.49 3bkuA1 VAL 121 HA 0.10 0.23 0.81 -0.75 4.13 4.52 3bkuA1 VAL 121 HB -0.06 0.35 0.14 -0.04 2.12 2.52 3bkuA1 VAL 121 HG13 -0.07 -0.07 -0.16 -0.04 0.97 0.62 3bkuA1 VAL 121 HG23 -0.15 0.00 -0.17 -0.04 0.95 0.59 3bkuA1 ARG 122 H 0.10 0.44 0.19 -0.55 8.46 8.63 3bkuA1 ARG 122 HA -0.07 0.13 0.65 -0.75 4.34 4.31 3bkuA1 ARG 122 HB2 0.02 -0.02 0.01 -0.04 1.90 1.87 3bkuA1 ARG 122 HB3 -0.46 -0.07 0.09 -0.04 1.80 1.33 3bkuA1 ARG 122 HG2 -0.08 0.00 -0.02 -0.04 1.67 1.53 3bkuA1 ARG 122 HG3 -0.06 0.01 -0.11 -0.04 1.67 1.48 3bkuA1 ARG 122 HD2 0.02 -0.08 -0.05 -0.04 3.22 3.07 3bkuA1 ARG 122 HD3 0.06 0.31 -0.18 -0.04 3.22 3.37 3bkuA1 HIS 123 H -0.29 0.13 0.17 -0.55 8.41 7.88 3bkuA1 HIS 123 HA 0.04 0.04 0.32 -0.75 4.63 4.28 3bkuA1 HIS 123 HB2 0.06 0.07 -0.10 -0.04 3.26 3.25 3bkuA1 HIS 123 HB3 0.03 0.02 0.13 -0.04 3.20 3.34 3bkuA1 HIS 123 HD2 0.01 0.04 0.02 -0.04 6.97 7.01 3bkuA1 HIS 123 HE1 0.02 -0.02 -0.06 -0.04 7.75 7.65 3bkuA1 GLY 124 H 0.09 0.09 -0.31 -0.55 8.43 7.75 3bkuA1 GLY 124 HA2 0.20 0.20 0.57 -0.51 4.01 4.47 3bkuA1 GLY 124 HA3 0.10 0.01 0.32 -0.51 4.01 3.93 3bkuA1 HIS 125 H 0.16 0.78 0.45 -0.55 8.41 9.26 3bkuA1 HIS 125 HA 0.04 0.06 0.77 -0.75 4.63 4.75 3bkuA1 HIS 125 HB2 0.04 0.08 -0.14 -0.04 3.26 3.21 3bkuA1 HIS 125 HB3 0.03 -0.03 0.10 -0.04 3.20 3.26 3bkuA1 HIS 125 HD2 0.01 -0.05 -0.15 -0.04 6.97 6.73 3bkuA1 HIS 125 HE1 0.02 -0.03 0.02 -0.04 7.75 7.71 3bkuA1 LEU 126 H -0.34 0.19 0.17 -0.55 8.37 7.83 3bkuA1 LEU 126 HA -0.16 0.34 1.11 -0.75 4.35 4.89 3bkuA1 LEU 126 HB2 -0.07 -0.01 -0.05 -0.04 1.64 1.47 3bkuA1 LEU 126 HB3 -0.11 -0.01 0.11 -0.04 1.64 1.59 3bkuA1 LEU 126 HG -0.07 -0.04 -0.47 -0.04 1.64 1.02 3bkuA1 LEU 126 HD13 -0.02 0.01 -0.25 -0.04 0.93 0.63 3bkuA1 LEU 126 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.72 3bkuA1 GLN 127 H -0.12 0.62 0.29 -0.55 8.47 8.72 3bkuA1 GLN 127 HA -0.09 0.16 0.96 -0.75 4.36 4.64 3bkuA1 GLN 127 HB2 0.04 0.04 0.02 -0.04 2.15 2.21 3bkuA1 GLN 127 HB3 0.01 -0.10 0.25 -0.04 2.02 2.14 3bkuA1 GLN 127 HG2 0.03 0.09 -0.18 -0.04 2.40 2.30 3bkuA1 GLN 127 HG3 0.08 0.01 0.03 -0.04 2.39 2.47 3bkuA1 GLN 127 HE21 0.02 -0.02 -0.05 -0.04 6.97 6.88 3bkuA1 GLN 127 HE22 0.03 0.07 -0.09 -0.04 7.69 7.65 3bkuA1 CYS 128 H -0.01 0.18 0.11 -0.55 8.50 8.23 3bkuA1 CYS 128 HA 0.03 0.14 0.91 -0.75 4.58 4.90 3bkuA1 CYS 128 HB2 0.01 0.01 0.13 -0.04 2.97 3.08 3bkuA1 CYS 128 HB3 0.02 0.02 0.00 -0.04 2.97 2.97 3bkuA1 LEU 129 H 0.07 0.56 0.20 -0.55 8.37 8.65 3bkuA1 LEU 129 HA 0.04 0.19 0.82 -0.75 4.35 4.64 3bkuA1 LEU 129 HB2 0.11 -0.06 0.03 -0.04 1.64 1.67 3bkuA1 LEU 129 HB3 0.05 0.02 0.09 -0.04 1.64 1.75 3bkuA1 LEU 129 HG 0.04 -0.02 -0.55 -0.04 1.64 1.07 3bkuA1 LEU 129 HD13 0.02 -0.02 -0.12 -0.04 0.93 0.77 3bkuA1 LEU 129 HD23 0.01 0.02 -0.03 -0.04 0.89 0.85 3bkuA1 PRO 130 HA 0.06 -0.08 0.48 -0.51 4.44 4.39 3bkuA1 PRO 130 HB2 0.03 0.15 -0.02 -0.04 2.28 2.39 3bkuA1 PRO 130 HB3 0.03 -0.05 0.10 -0.04 2.02 2.06 3bkuA1 PRO 130 HG2 0.03 0.08 0.04 -0.04 2.03 2.13 3bkuA1 PRO 130 HG3 0.02 0.01 0.03 -0.04 2.03 2.05 3bkuA1 PRO 130 HD2 0.03 0.19 0.06 -0.04 3.68 3.92 3bkuA1 PRO 130 HD3 0.03 0.03 -0.12 -0.04 3.65 3.56 3bkuA1 LYS 131 H 0.06 0.09 -0.17 -0.55 8.42 7.85 3bkuA1 LYS 131 HA 0.09 0.12 0.25 -0.75 4.32 4.02