============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 6 0.840 59.666 94.911 109.526 -99.200 -91.000 HIS 7 0.900 54.992 103.560 113.018 -99.200 -91.000 HIS 29 0.900 56.562 59.037 133.545 -99.200 -91.000 HIS 39 0.900 50.542 74.371 112.838 -99.200 -91.000 TYR 40 0.840 54.278 64.807 116.139 -99.200 -91.000 HIS 41 0.900 47.016 63.348 116.342 -99.200 -91.000 PHE 42 1.000 51.013 67.302 123.301 -99.200 -91.000 PHE 51 1.000 49.888 63.243 125.857 -99.200 -91.000 TYR 59 0.840 41.619 69.047 121.117 -99.200 -91.000 PHE 71 1.000 56.524 68.561 127.243 -99.200 -91.000 PHE 84 1.000 45.939 68.319 113.972 -99.200 -91.000 HIS 87 0.900 39.741 68.129 103.612 -99.200 -91.000 PHE 91 1.000 45.319 60.409 105.590 -99.200 -91.000 PHE 93 1.000 51.021 64.076 112.534 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1krbB1 MET 1 HA 0.00 -0.09 0.18 -0.75 4.52 3.86 1krbB1 MET 1 HB2 -0.00 -0.01 0.04 -0.04 2.15 2.13 1krbB1 MET 1 HB3 -0.00 -0.01 0.05 -0.04 2.03 2.03 1krbB1 MET 1 HG2 0.00 -0.01 -0.05 -0.04 2.63 2.53 1krbB1 MET 1 HG3 -0.00 -0.01 -0.05 -0.04 2.56 2.46 1krbB1 MET 1 HE3 -0.00 0.00 -0.09 -0.04 2.10 1.97 1krbB1 ILE 2 H 0.00 0.17 0.02 -0.55 8.25 7.90 1krbB1 ILE 2 HA -0.01 0.22 0.80 -0.75 4.18 4.44 1krbB1 ILE 2 HB -0.00 -0.08 0.11 -0.04 1.89 1.88 1krbB1 ILE 2 HG12 -0.01 0.07 0.01 -0.04 1.49 1.52 1krbB1 ILE 2 HG13 -0.00 0.02 -0.40 -0.04 1.21 0.79 1krbB1 ILE 2 HG23 -0.02 0.02 -0.10 -0.04 0.93 0.79 1krbB1 ILE 2 HD13 -0.01 -0.02 -0.02 -0.04 0.88 0.79 1krbB1 PRO 3 HA 0.00 -0.04 0.47 -0.51 4.44 4.37 1krbB1 PRO 3 HB2 -0.01 0.03 0.09 -0.04 2.28 2.35 1krbB1 PRO 3 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 1krbB1 PRO 3 HG2 -0.00 0.04 0.06 -0.04 2.03 2.09 1krbB1 PRO 3 HG3 -0.00 0.03 0.03 -0.04 2.03 2.05 1krbB1 PRO 3 HD2 -0.01 0.11 0.17 -0.04 3.68 3.91 1krbB1 PRO 3 HD3 -0.00 0.24 0.02 -0.04 3.65 3.86 1krbB1 GLY 4 H 0.02 0.09 0.20 -0.55 8.43 8.20 1krbB1 GLY 4 HA2 0.04 0.00 0.33 -0.51 4.01 3.87 1krbB1 GLY 4 HA3 0.02 0.03 0.32 -0.51 4.01 3.86 1krbB1 GLU 5 H 0.02 0.29 -0.18 -0.55 8.60 8.18 1krbB1 GLU 5 HA -0.06 0.03 0.39 -0.75 4.29 3.90 1krbB1 GLU 5 HB2 0.02 0.02 0.08 -0.04 2.09 2.16 1krbB1 GLU 5 HB3 -0.00 0.04 0.05 -0.04 1.99 2.03 1krbB1 GLU 5 HG2 0.03 0.02 0.10 -0.04 2.34 2.45 1krbB1 GLU 5 HG3 0.06 -0.02 -0.20 -0.04 2.34 2.14 1krbB1 TYR 6 H 0.03 0.09 0.18 -0.55 8.29 8.04 1krbB1 TYR 6 HA 0.04 0.15 0.62 -0.75 4.56 4.61 1krbB1 TYR 6 HB2 0.02 -0.02 0.04 -0.04 3.06 3.06 1krbB1 TYR 6 HB3 0.01 -0.06 -0.05 -0.04 2.98 2.84 1krbB1 TYR 6 HD2 0.01 0.03 -0.12 -0.04 7.15 7.03 1krbB1 TYR 6 HE2 0.01 0.01 -0.01 -0.04 6.85 6.82 1krbB1 HIS 7 H 0.16 0.22 -0.12 -0.55 8.41 8.12 1krbB1 HIS 7 HA 0.06 0.17 0.72 -0.75 4.63 4.83 1krbB1 HIS 7 HB2 0.04 0.05 -0.09 -0.04 3.26 3.22 1krbB1 HIS 7 HB3 0.03 -0.03 0.14 -0.04 3.20 3.29 1krbB1 HIS 7 HD2 0.02 0.02 0.02 -0.04 6.97 6.99 1krbB1 HIS 7 HE1 0.01 -0.03 -0.04 -0.04 7.75 7.65 1krbB1 VAL 8 H -0.00 0.15 -0.10 -0.55 8.24 7.74 1krbB1 VAL 8 HA -0.09 0.04 0.60 -0.75 4.13 3.93 1krbB1 VAL 8 HB -0.02 -0.00 0.02 -0.04 2.12 2.08 1krbB1 VAL 8 HG13 -0.03 0.07 -0.09 -0.04 0.97 0.87 1krbB1 VAL 8 HG23 0.07 -0.01 -0.03 -0.04 0.95 0.94 1krbB1 LYS 9 H -0.11 0.08 0.15 -0.55 8.42 7.99 1krbB1 LYS 9 HA -0.18 0.12 0.59 -0.75 4.32 4.09 1krbB1 LYS 9 HB2 -0.06 0.03 0.11 -0.04 1.87 1.91 1krbB1 LYS 9 HB3 -0.08 -0.02 0.12 -0.04 1.79 1.77 1krbB1 LYS 9 HG2 -0.05 -0.08 0.06 -0.04 1.46 1.35 1krbB1 LYS 9 HG3 -0.04 0.13 -0.21 -0.04 1.46 1.30 1krbB1 LYS 9 HD2 -0.02 0.03 0.00 -0.04 1.69 1.66 1krbB1 LYS 9 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.62 1krbB1 LYS 9 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1krbB1 LYS 9 HE3 -0.02 0.03 -0.03 -0.04 2.99 2.93 1krbB1 PRO 10 HA -0.03 0.06 0.52 -0.51 4.44 4.48 1krbB1 PRO 10 HB2 -0.01 0.01 -0.01 -0.04 2.28 2.22 1krbB1 PRO 10 HB3 -0.02 0.03 0.11 -0.04 2.02 2.10 1krbB1 PRO 10 HG2 -0.02 0.01 0.08 -0.04 2.03 2.06 1krbB1 PRO 10 HG3 -0.01 0.03 0.08 -0.04 2.03 2.08 1krbB1 PRO 10 HD2 -0.06 0.04 0.25 -0.04 3.68 3.86 1krbB1 PRO 10 HD3 -0.08 0.20 0.20 -0.04 3.65 3.93 1krbB1 GLY 11 H -0.01 0.22 0.21 -0.55 8.43 8.30 1krbB1 GLY 11 HA2 -0.01 -0.01 0.29 -0.51 4.01 3.77 1krbB1 GLY 11 HA3 -0.01 0.19 0.77 -0.51 4.01 4.45 1krbB1 GLN 12 H -0.01 0.26 0.19 -0.55 8.47 8.37 1krbB1 GLN 12 HA -0.01 0.19 0.87 -0.75 4.36 4.66 1krbB1 GLN 12 HB2 -0.00 -0.03 -0.10 -0.04 2.15 1.98 1krbB1 GLN 12 HB3 -0.00 0.04 0.00 -0.04 2.02 2.02 1krbB1 GLN 12 HG2 -0.00 0.13 -0.09 -0.04 2.40 2.40 1krbB1 GLN 12 HG3 -0.00 -0.09 -0.34 -0.04 2.39 1.92 1krbB1 GLN 12 HE21 -0.00 -0.00 -0.02 -0.04 6.97 6.90 1krbB1 GLN 12 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.64 1krbB1 ILE 13 H -0.00 0.25 0.15 -0.55 8.25 8.10 1krbB1 ILE 13 HA -0.00 0.16 0.83 -0.75 4.18 4.41 1krbB1 ILE 13 HB 0.00 -0.02 0.06 -0.04 1.89 1.90 1krbB1 ILE 13 HG12 -0.00 -0.07 -0.22 -0.04 1.49 1.15 1krbB1 ILE 13 HG13 -0.00 0.01 -0.06 -0.04 1.21 1.12 1krbB1 ILE 13 HG23 0.00 0.01 -0.15 -0.04 0.93 0.75 1krbB1 ILE 13 HD13 -0.01 0.04 -0.10 -0.04 0.88 0.77 1krbB1 ALA 14 H -0.00 0.19 0.13 -0.55 8.40 8.17 1krbB1 ALA 14 HA 0.00 0.12 0.74 -0.75 4.34 4.45 1krbB1 ALA 14 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44 1krbB1 LEU 15 H 0.00 0.20 0.09 -0.55 8.37 8.11 1krbB1 LEU 15 HA 0.01 0.11 0.77 -0.75 4.35 4.49 1krbB1 LEU 15 HB2 0.01 0.07 -0.09 -0.04 1.64 1.59 1krbB1 LEU 15 HB3 0.02 -0.02 -0.06 -0.04 1.64 1.54 1krbB1 LEU 15 HG 0.01 0.07 -0.07 -0.04 1.64 1.61 1krbB1 LEU 15 HD13 0.02 -0.00 -0.07 -0.04 0.93 0.84 1krbB1 LEU 15 HD23 0.02 -0.00 -0.18 -0.04 0.89 0.69 1krbB1 ASN 16 H 0.02 0.11 0.11 -0.55 8.53 8.21 1krbB1 ASN 16 HA 0.02 0.02 0.29 -0.75 4.76 4.34 1krbB1 ASN 16 HB2 0.00 0.11 0.09 -0.04 2.88 3.04 1krbB1 ASN 16 HB3 0.01 0.04 0.07 -0.04 2.79 2.86 1krbB1 ASN 16 HD21 0.01 0.04 -0.17 -0.04 7.03 6.87 1krbB1 ASN 16 HD22 -0.00 0.06 -0.27 -0.04 7.74 7.48 1krbB1 THR 17 H 0.01 0.05 -0.14 -0.55 8.28 7.64 1krbB1 THR 17 HA 0.00 0.14 0.50 -0.75 4.39 4.29 1krbB1 THR 17 HB 0.00 -0.00 -0.04 -0.04 4.32 4.24 1krbB1 THR 17 HG23 0.00 0.01 -0.23 -0.04 1.22 0.95 1krbB1 GLY 18 H 0.00 0.14 0.16 -0.55 8.43 8.18 1krbB1 GLY 18 HA2 0.00 -0.00 0.29 -0.51 4.01 3.79 1krbB1 GLY 18 HA3 0.00 0.08 0.51 -0.51 4.01 4.09 1krbB1 ARG 19 H 0.01 0.19 -0.05 -0.55 8.46 8.06 1krbB1 ARG 19 HA 0.00 0.13 0.94 -0.75 4.34 4.66 1krbB1 ARG 19 HB2 0.00 0.11 -0.08 -0.04 1.90 1.89 1krbB1 ARG 19 HB3 -0.01 0.08 0.00 -0.04 1.80 1.83 1krbB1 ARG 19 HG2 -0.00 0.01 -0.08 -0.04 1.67 1.56 1krbB1 ARG 19 HG3 0.00 0.03 -0.69 -0.04 1.67 0.97 1krbB1 ARG 19 HD2 0.01 -0.07 -0.12 -0.04 3.22 3.00 1krbB1 ARG 19 HD3 0.01 -0.08 -0.22 -0.04 3.22 2.89 1krbB1 ALA 20 H 0.00 0.13 0.15 -0.55 8.40 8.14 1krbB1 ALA 20 HA 0.05 0.02 0.50 -0.75 4.34 4.15 1krbB1 ALA 20 HB3 0.06 0.02 0.10 -0.04 1.41 1.55 1krbB1 THR 21 H 0.07 0.20 0.30 -0.55 8.28 8.30 1krbB1 THR 21 HA 0.17 0.22 0.85 -0.75 4.39 4.89 1krbB1 THR 21 HB -0.01 0.02 0.18 -0.04 4.32 4.47 1krbB1 THR 21 HG23 0.02 0.04 -0.08 -0.04 1.22 1.16 1krbB1 CYS 22 H -0.11 0.50 0.32 -0.55 8.50 8.67 1krbB1 CYS 22 HA -0.09 0.09 0.54 -0.75 4.58 4.36 1krbB1 CYS 22 HB2 -0.18 0.01 0.11 -0.04 2.97 2.86 1krbB1 CYS 22 HB3 -0.22 0.09 -0.12 -0.04 2.97 2.69 1krbB1 ARG 23 H -0.09 0.19 0.19 -0.55 8.46 8.20 1krbB1 ARG 23 HA -0.12 0.31 1.10 -0.75 4.34 4.88 1krbB1 ARG 23 HB2 -0.05 -0.04 0.06 -0.04 1.90 1.83 1krbB1 ARG 23 HB3 -0.06 0.04 0.00 -0.04 1.80 1.74 1krbB1 ARG 23 HG2 -0.07 0.03 -0.21 -0.04 1.67 1.38 1krbB1 ARG 23 HG3 -0.05 -0.03 -0.06 -0.04 1.67 1.49 1krbB1 ARG 23 HD2 -0.04 0.01 -0.07 -0.04 3.22 3.08 1krbB1 ARG 23 HD3 -0.04 -0.01 -0.05 -0.04 3.22 3.08 1krbB1 VAL 24 H -0.12 0.66 0.32 -0.55 8.24 8.56 1krbB1 VAL 24 HA -0.03 0.11 0.83 -0.75 4.13 4.29 1krbB1 VAL 24 HB -0.18 -0.01 -0.08 -0.04 2.12 1.81 1krbB1 VAL 24 HG13 0.11 0.00 -0.17 -0.04 0.97 0.87 1krbB1 VAL 24 HG23 -0.08 -0.01 -0.36 -0.04 0.95 0.46 1krbB1 VAL 25 H 0.03 0.13 0.16 -0.55 8.24 8.02 1krbB1 VAL 25 HA 0.03 0.17 0.86 -0.75 4.13 4.44 1krbB1 VAL 25 HB 0.05 -0.03 0.14 -0.04 2.12 2.23 1krbB1 VAL 25 HG13 0.06 0.01 -0.17 -0.04 0.97 0.82 1krbB1 VAL 25 HG23 0.01 -0.01 -0.06 -0.04 0.95 0.86 1krbB1 VAL 26 H 0.10 0.80 0.39 -0.55 8.24 8.99 1krbB1 VAL 26 HA 0.12 0.30 0.98 -0.75 4.13 4.78 1krbB1 VAL 26 HB 0.28 0.01 0.01 -0.04 2.12 2.38 1krbB1 VAL 26 HG13 -0.33 -0.01 -0.25 -0.04 0.97 0.34 1krbB1 VAL 26 HG23 -0.09 0.00 -0.29 -0.04 0.95 0.52 1krbB1 GLU 27 H 0.08 0.45 0.23 -0.55 8.60 8.82 1krbB1 GLU 27 HA 0.16 0.39 1.13 -0.75 4.29 5.22 1krbB1 GLU 27 HB2 0.15 -0.06 -0.14 -0.04 2.09 2.00 1krbB1 GLU 27 HB3 0.23 -0.04 0.08 -0.04 1.99 2.22 1krbB1 GLU 27 HG2 0.25 0.02 -0.48 -0.04 2.34 2.08 1krbB1 GLU 27 HG3 0.12 0.12 -0.29 -0.04 2.34 2.25 1krbB1 ASN 28 H 0.16 0.80 0.18 -0.55 8.53 9.12 1krbB1 ASN 28 HA 0.03 0.04 0.57 -0.75 4.76 4.65 1krbB1 ASN 28 HB2 0.10 -0.01 0.01 -0.04 2.88 2.94 1krbB1 ASN 28 HB3 0.12 0.01 0.17 -0.04 2.79 3.05 1krbB1 ASN 28 HD21 0.06 0.29 -0.20 -0.04 7.03 7.13 1krbB1 ASN 28 HD22 0.11 0.11 -0.80 -0.04 7.74 7.12 1krbB1 HIS 29 H 0.16 0.72 0.37 -0.55 8.41 9.12 1krbB1 HIS 29 HA 0.01 0.15 0.86 -0.75 4.63 4.90 1krbB1 HIS 29 HB2 -0.01 0.18 0.18 -0.04 3.26 3.57 1krbB1 HIS 29 HB3 -0.00 -0.07 0.16 -0.04 3.20 3.24 1krbB1 HIS 29 HD2 0.01 -0.05 -0.61 -0.04 6.97 6.28 1krbB1 HIS 29 HE1 0.00 -0.04 -0.02 -0.04 7.75 7.65 1krbB1 GLY 30 H 0.07 -0.01 -0.12 -0.55 8.43 7.81 1krbB1 GLY 30 HA2 0.04 0.14 0.67 -0.51 4.01 4.35 1krbB1 GLY 30 HA3 0.03 -0.01 0.33 -0.51 4.01 3.84 1krbB1 ASP 31 H 0.02 0.11 0.15 -0.55 8.40 8.13 1krbB1 ASP 31 HA 0.01 0.22 0.73 -0.75 4.63 4.84 1krbB1 ASP 31 HB2 0.01 0.01 0.15 -0.04 2.71 2.84 1krbB1 ASP 31 HB3 0.01 0.04 0.05 -0.04 2.70 2.75 1krbB1 ARG 32 H 0.02 0.02 -0.14 -0.55 8.46 7.81 1krbB1 ARG 32 HA 0.02 0.23 0.86 -0.75 4.34 4.69 1krbB1 ARG 32 HB2 0.01 -0.09 0.04 -0.04 1.90 1.82 1krbB1 ARG 32 HB3 0.01 0.11 0.04 -0.04 1.80 1.92 1krbB1 ARG 32 HG2 0.01 0.05 -0.01 -0.04 1.67 1.68 1krbB1 ARG 32 HG3 0.01 -0.05 -0.39 -0.04 1.67 1.20 1krbB1 ARG 32 HD2 0.01 0.02 -0.01 -0.04 3.22 3.20 1krbB1 ARG 32 HD3 0.01 0.02 -0.03 -0.04 3.22 3.17 1krbB1 PRO 33 HA 0.06 0.24 0.55 -0.51 4.44 4.78 1krbB1 PRO 33 HB2 0.04 -0.01 -0.08 -0.04 2.28 2.19 1krbB1 PRO 33 HB3 0.03 0.00 0.10 -0.04 2.02 2.11 1krbB1 PRO 33 HG2 0.02 0.01 0.06 -0.04 2.03 2.08 1krbB1 PRO 33 HG3 0.02 0.04 0.06 -0.04 2.03 2.11 1krbB1 PRO 33 HD2 0.02 0.07 0.24 -0.04 3.68 3.96 1krbB1 PRO 33 HD3 0.02 0.18 0.20 -0.04 3.65 4.00 1krbB1 ILE 34 H 0.11 0.63 0.27 -0.55 8.25 8.72 1krbB1 ILE 34 HA 0.02 0.15 0.87 -0.75 4.18 4.47 1krbB1 ILE 34 HB 0.04 0.00 0.11 -0.04 1.89 2.00 1krbB1 ILE 34 HG12 -0.01 0.05 -0.13 -0.04 1.49 1.35 1krbB1 ILE 34 HG13 0.02 0.15 -0.34 -0.04 1.21 0.99 1krbB1 ILE 34 HG23 -0.07 -0.01 -0.14 -0.04 0.93 0.67 1krbB1 ILE 34 HD13 -0.05 -0.04 -0.09 -0.04 0.88 0.66 1krbB1 GLN 35 H 0.02 0.23 0.11 -0.55 8.47 8.30 1krbB1 GLN 35 HA 0.13 0.26 1.05 -0.75 4.36 5.05 1krbB1 GLN 35 HB2 0.04 -0.02 -0.12 -0.04 2.15 2.02 1krbB1 GLN 35 HB3 0.03 -0.00 0.05 -0.04 2.02 2.05 1krbB1 GLN 35 HG2 0.04 -0.03 -0.31 -0.04 2.40 2.06 1krbB1 GLN 35 HG3 0.05 0.06 -0.28 -0.04 2.39 2.18 1krbB1 GLN 35 HE21 0.02 0.02 -0.11 -0.04 6.97 6.86 1krbB1 GLN 35 HE22 0.03 -0.01 -0.17 -0.04 7.69 7.51 1krbB1 VAL 36 H 0.17 0.65 0.26 -0.55 8.24 8.77 1krbB1 VAL 36 HA -0.03 0.12 0.97 -0.75 4.13 4.44 1krbB1 VAL 36 HB 0.30 0.02 0.08 -0.04 2.12 2.48 1krbB1 VAL 36 HG13 0.15 0.04 -0.09 -0.04 0.97 1.02 1krbB1 VAL 36 HG23 -0.07 0.00 -0.16 -0.04 0.95 0.68 1krbB1 GLY 37 H 0.08 0.09 0.16 -0.55 8.43 8.21 1krbB1 GLY 37 HA2 0.12 0.23 0.52 -0.51 4.01 4.36 1krbB1 GLY 37 HA3 0.17 -0.02 0.33 -0.51 4.01 3.97 1krbB1 SER 38 H 0.16 0.29 0.24 -0.55 8.46 8.61 1krbB1 SER 38 HA 0.09 0.08 0.36 -0.75 4.49 4.28 1krbB1 SER 38 HB2 0.12 0.19 -0.03 -0.04 3.95 4.19 1krbB1 SER 38 HB3 0.13 0.17 0.13 -0.04 3.93 4.32 1krbB1 HIS 39 H 0.36 -0.02 -0.14 -0.55 8.41 8.07 1krbB1 HIS 39 HA 0.24 0.33 1.01 -0.75 4.63 5.46 1krbB1 HIS 39 HB2 0.19 -0.05 0.05 -0.04 3.26 3.40 1krbB1 HIS 39 HB3 0.24 0.01 0.12 -0.04 3.20 3.53 1krbB1 HIS 39 HD2 0.15 -0.01 0.01 -0.04 6.97 7.07 1krbB1 HIS 39 HE1 0.07 -0.04 0.00 -0.04 7.75 7.74 1krbB1 TYR 40 H 0.39 0.16 -0.23 -0.55 8.29 8.07 1krbB1 TYR 40 HA 0.45 0.03 0.45 -0.75 4.56 4.75 1krbB1 TYR 40 HB2 0.22 -0.10 0.09 -0.04 3.06 3.23 1krbB1 TYR 40 HB3 0.16 0.07 0.01 -0.04 2.98 3.17 1krbB1 TYR 40 HD2 0.15 -0.01 -0.29 -0.04 7.15 6.96 1krbB1 TYR 40 HE2 0.13 0.03 -0.36 -0.04 6.85 6.61 1krbB1 HIS 41 H -1.14 0.08 0.12 -0.55 8.41 6.92 1krbB1 HIS 41 HA -0.21 0.26 0.49 -0.75 4.63 4.41 1krbB1 HIS 41 HB2 -0.87 0.05 0.09 -0.04 3.26 2.49 1krbB1 HIS 41 HB3 -1.43 -0.08 0.15 -0.04 3.20 1.78 1krbB1 HIS 41 HD2 -0.19 0.29 0.07 -0.04 6.97 7.09 1krbB1 HIS 41 HE1 -0.01 0.08 -0.08 -0.04 7.75 7.69 1krbB1 PHE 42 H 0.07 0.54 0.37 -0.55 8.34 8.77 1krbB1 PHE 42 HA 0.06 -0.02 0.14 -0.75 4.62 4.05 1krbB1 PHE 42 HB2 -0.08 0.06 -0.02 -0.04 3.15 3.06 1krbB1 PHE 42 HB3 -0.08 0.05 -0.06 -0.04 3.06 2.92 1krbB1 PHE 42 HD2 -0.22 0.02 -0.17 -0.04 7.28 6.88 1krbB1 PHE 42 HE2 -0.70 -0.01 -0.17 -0.04 7.38 6.46 1krbB1 PHE 42 HZ -0.29 0.00 -0.16 -0.04 7.32 6.83 1krbB1 ALA 43 H -0.46 0.21 -0.17 -0.55 8.40 7.43 1krbB1 ALA 43 HA 0.07 0.04 0.25 -0.75 4.34 3.94 1krbB1 ALA 43 HB3 -0.29 0.01 -0.13 -0.04 1.41 0.96 1krbB1 GLU 44 H -0.28 0.47 -0.57 -0.55 8.60 7.67 1krbB1 GLU 44 HA -0.01 0.27 0.96 -0.75 4.29 4.76 1krbB1 GLU 44 HB2 -0.04 0.03 0.09 -0.04 2.09 2.13 1krbB1 GLU 44 HB3 0.13 -0.13 0.24 -0.04 1.99 2.19 1krbB1 GLU 44 HG2 0.06 0.14 -0.11 -0.04 2.34 2.39 1krbB1 GLU 44 HG3 0.01 -0.03 -0.29 -0.04 2.34 2.00 1krbB1 VAL 45 H -0.03 0.42 -0.17 -0.55 8.24 7.91 1krbB1 VAL 45 HA 0.04 -0.00 0.43 -0.75 4.13 3.84 1krbB1 VAL 45 HB -0.29 -0.15 0.09 -0.04 2.12 1.73 1krbB1 VAL 45 HG13 -0.51 0.02 -0.02 -0.04 0.97 0.42 1krbB1 VAL 45 HG23 -0.22 0.08 -0.15 -0.04 0.95 0.62 1krbB1 ASN 46 H -0.13 0.04 0.09 -0.55 8.53 7.99 1krbB1 ASN 46 HA -0.02 0.13 0.41 -0.75 4.76 4.52 1krbB1 ASN 46 HB2 -0.07 0.04 0.14 -0.04 2.88 2.94 1krbB1 ASN 46 HB3 -0.09 -0.05 0.10 -0.04 2.79 2.71 1krbB1 ASN 46 HD21 -0.01 0.02 -0.00 -0.04 7.03 6.99 1krbB1 ASN 46 HD22 -0.03 0.03 0.02 -0.04 7.74 7.72 1krbB1 PRO 47 HA -0.07 0.16 0.36 -0.51 4.44 4.38 1krbB1 PRO 47 HB2 -0.03 -0.03 -0.02 -0.04 2.28 2.16 1krbB1 PRO 47 HB3 -0.04 0.04 0.10 -0.04 2.02 2.07 1krbB1 PRO 47 HG2 -0.01 0.02 0.08 -0.04 2.03 2.07 1krbB1 PRO 47 HG3 -0.02 0.11 0.10 -0.04 2.03 2.18 1krbB1 PRO 47 HD2 -0.01 0.03 0.18 -0.04 3.68 3.84 1krbB1 PRO 47 HD3 -0.00 0.18 0.21 -0.04 3.65 4.00 1krbB1 ALA 48 H -0.04 -0.01 -0.61 -0.55 8.40 7.20 1krbB1 ALA 48 HA -0.03 0.14 0.47 -0.75 4.34 4.16 1krbB1 ALA 48 HB3 -0.00 -0.03 0.00 -0.04 1.41 1.34 1krbB1 LEU 49 H -0.07 0.54 -0.20 -0.55 8.37 8.09 1krbB1 LEU 49 HA -0.07 0.09 0.62 -0.75 4.35 4.24 1krbB1 LEU 49 HB2 -0.05 0.14 0.02 -0.04 1.64 1.71 1krbB1 LEU 49 HB3 -0.10 -0.03 -0.17 -0.04 1.64 1.30 1krbB1 LEU 49 HG -0.23 -0.06 -0.06 -0.04 1.64 1.25 1krbB1 LEU 49 HD13 -0.64 -0.01 -0.13 -0.04 0.93 0.10 1krbB1 LEU 49 HD23 -0.43 -0.01 -0.18 -0.04 0.89 0.23 1krbB1 LYS 50 H -0.06 0.76 0.35 -0.55 8.42 8.92 1krbB1 LYS 50 HA -0.15 0.18 0.89 -0.75 4.32 4.48 1krbB1 LYS 50 HB2 -0.57 0.05 0.07 -0.04 1.87 1.38 1krbB1 LYS 50 HB3 -0.27 -0.02 0.19 -0.04 1.79 1.65 1krbB1 LYS 50 HG2 -0.10 -0.02 -0.25 -0.04 1.46 1.05 1krbB1 LYS 50 HG3 -0.19 0.02 0.02 -0.04 1.46 1.27 1krbB1 LYS 50 HD2 -0.08 -0.03 -0.04 -0.04 1.69 1.50 1krbB1 LYS 50 HD3 -0.28 0.02 -0.01 -0.04 1.68 1.37 1krbB1 LYS 50 HE2 0.02 0.03 -0.02 -0.04 2.99 2.97 1krbB1 LYS 50 HE3 0.02 -0.04 -0.09 -0.04 2.99 2.84 1krbB1 PHE 51 H -0.25 0.38 0.23 -0.55 8.34 8.14 1krbB1 PHE 51 HA -0.03 0.14 0.47 -0.75 4.62 4.45 1krbB1 PHE 51 HB2 0.02 -0.07 0.05 -0.04 3.15 3.11 1krbB1 PHE 51 HB3 0.01 0.10 -0.09 -0.04 3.06 3.04 1krbB1 PHE 51 HD2 -0.03 -0.02 -0.57 -0.04 7.28 6.61 1krbB1 PHE 51 HE2 -0.10 0.00 -0.25 -0.04 7.38 6.99 1krbB1 PHE 51 HZ -0.28 0.23 -0.22 -0.04 7.32 7.00 1krbB1 ASP 52 H 0.20 0.21 0.09 -0.55 8.40 8.35 1krbB1 ASP 52 HA -0.09 0.11 0.60 -0.75 4.63 4.49 1krbB1 ASP 52 HB2 0.03 0.08 0.16 -0.04 2.71 2.94 1krbB1 ASP 52 HB3 0.07 0.00 0.23 -0.04 2.70 2.96 1krbB1 ARG 53 H -0.35 0.40 0.25 -0.55 8.46 8.21 1krbB1 ARG 53 HA -0.33 0.07 0.28 -0.75 4.34 3.60 1krbB1 ARG 53 HB2 -0.19 -0.02 0.04 -0.04 1.90 1.69 1krbB1 ARG 53 HB3 -0.26 0.13 0.10 -0.04 1.80 1.73 1krbB1 ARG 53 HG2 -0.45 0.06 0.22 -0.04 1.67 1.45 1krbB1 ARG 53 HG3 -0.30 0.02 0.09 -0.04 1.67 1.43 1krbB1 ARG 53 HD2 -1.96 -0.13 -0.12 -0.04 3.22 0.97 1krbB1 ARG 53 HD3 -0.74 0.07 0.05 -0.04 3.22 2.57 1krbB1 GLN 54 H -0.08 0.05 -0.23 -0.55 8.47 7.66 1krbB1 GLN 54 HA -0.01 0.11 0.28 -0.75 4.36 3.99 1krbB1 GLN 54 HB2 -0.04 -0.03 0.08 -0.04 2.15 2.12 1krbB1 GLN 54 HB3 -0.01 0.02 -0.06 -0.04 2.02 1.93 1krbB1 GLN 54 HG2 0.00 0.04 0.02 -0.04 2.40 2.42 1krbB1 GLN 54 HG3 -0.01 0.02 0.03 -0.04 2.39 2.38 1krbB1 GLN 54 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.91 1krbB1 GLN 54 HE22 -0.01 -0.00 -0.06 -0.04 7.69 7.58 1krbB1 GLN 55 H 0.01 0.16 -0.35 -0.55 8.47 7.74 1krbB1 GLN 55 HA -0.01 0.13 0.52 -0.75 4.36 4.25 1krbB1 GLN 55 HB2 -0.02 -0.04 0.05 -0.04 2.15 2.10 1krbB1 GLN 55 HB3 0.02 0.09 0.08 -0.04 2.02 2.17 1krbB1 GLN 55 HG2 -0.09 0.01 -0.08 -0.04 2.40 2.20 1krbB1 GLN 55 HG3 -0.20 0.01 -0.42 -0.04 2.39 1.75 1krbB1 GLN 55 HE21 -0.10 0.01 0.00 -0.04 6.97 6.84 1krbB1 GLN 55 HE22 -0.28 0.02 0.04 -0.04 7.69 7.43 1krbB1 ALA 56 H 0.11 0.28 -0.24 -0.55 8.40 8.00 1krbB1 ALA 56 HA -0.07 0.12 0.35 -0.75 4.34 3.99 1krbB1 ALA 56 HB3 0.32 -0.01 -0.07 -0.04 1.41 1.60 1krbB1 ALA 57 H 0.13 0.26 -0.90 -0.55 8.40 7.35 1krbB1 ALA 57 HA 0.22 -0.08 0.49 -0.75 4.34 4.21 1krbB1 ALA 57 HB3 0.12 0.03 0.03 -0.04 1.41 1.55 1krbB1 GLY 58 H 0.71 0.08 0.22 -0.55 8.43 8.89 1krbB1 GLY 58 HA2 0.13 -0.02 0.30 -0.51 4.01 3.91 1krbB1 GLY 58 HA3 0.04 0.19 0.56 -0.51 4.01 4.29 1krbB1 TYR 59 H 0.16 0.28 -0.16 -0.55 8.29 8.01 1krbB1 TYR 59 HA -0.33 0.21 0.92 -0.75 4.56 4.60 1krbB1 TYR 59 HB2 -0.07 0.02 -0.17 -0.04 3.06 2.80 1krbB1 TYR 59 HB3 -0.17 -0.01 -0.13 -0.04 2.98 2.63 1krbB1 TYR 59 HD2 -0.07 -0.02 -0.66 -0.04 7.15 6.36 1krbB1 TYR 59 HE2 -0.03 0.04 -0.30 -0.04 6.85 6.52 1krbB1 ARG 60 H -0.18 0.73 0.33 -0.55 8.46 8.79 1krbB1 ARG 60 HA -0.06 0.07 0.76 -0.75 4.34 4.36 1krbB1 ARG 60 HB2 -0.03 0.07 0.07 -0.04 1.90 1.97 1krbB1 ARG 60 HB3 -0.48 -0.07 -0.24 -0.04 1.80 0.97 1krbB1 ARG 60 HG2 -0.25 0.06 -0.10 -0.04 1.67 1.35 1krbB1 ARG 60 HG3 -0.15 0.10 -0.25 -0.04 1.67 1.32 1krbB1 ARG 60 HD2 -0.35 0.11 0.12 -0.04 3.22 3.06 1krbB1 ARG 60 HD3 0.24 -0.09 -0.05 -0.04 3.22 3.28 1krbB1 LEU 61 H 0.02 0.23 0.15 -0.55 8.37 8.22 1krbB1 LEU 61 HA -0.18 0.07 0.60 -0.75 4.35 4.10 1krbB1 LEU 61 HB2 0.03 0.06 0.11 -0.04 1.64 1.80 1krbB1 LEU 61 HB3 -0.04 -0.01 -0.09 -0.04 1.64 1.46 1krbB1 LEU 61 HG 0.03 -0.04 -0.06 -0.04 1.64 1.54 1krbB1 LEU 61 HD13 0.17 0.01 -0.17 -0.04 0.93 0.90 1krbB1 LEU 61 HD23 -0.29 0.01 -0.11 -0.04 0.89 0.46 1krbB1 ASN 62 H -0.10 0.64 0.32 -0.55 8.53 8.85 1krbB1 ASN 62 HA -0.05 0.12 0.55 -0.75 4.76 4.63 1krbB1 ASN 62 HB2 -0.05 -0.02 -0.29 -0.04 2.88 2.48 1krbB1 ASN 62 HB3 -0.05 -0.03 0.10 -0.04 2.79 2.77 1krbB1 ASN 62 HD21 -0.01 0.05 -0.03 -0.04 7.03 7.00 1krbB1 ASN 62 HD22 -0.01 0.04 -0.12 -0.04 7.74 7.60 1krbB1 ILE 63 H -0.02 0.52 -0.21 -0.55 8.25 7.99 1krbB1 ILE 63 HA -0.01 0.19 0.80 -0.75 4.18 4.41 1krbB1 ILE 63 HB 0.01 0.03 -0.04 -0.04 1.89 1.85 1krbB1 ILE 63 HG12 0.00 -0.01 -0.22 -0.04 1.49 1.23 1krbB1 ILE 63 HG13 0.04 0.02 -0.26 -0.04 1.21 0.97 1krbB1 ILE 63 HG23 -0.03 -0.02 -0.24 -0.04 0.93 0.61 1krbB1 ILE 63 HD13 0.04 -0.03 -0.37 -0.04 0.88 0.48 1krbB1 PRO 64 HA 0.04 -0.01 0.47 -0.51 4.44 4.43 1krbB1 PRO 64 HB2 0.03 0.10 -0.02 -0.04 2.28 2.35 1krbB1 PRO 64 HB3 0.02 0.02 0.10 -0.04 2.02 2.12 1krbB1 PRO 64 HG2 0.02 -0.01 0.07 -0.04 2.03 2.07 1krbB1 PRO 64 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 1krbB1 PRO 64 HD2 0.01 0.09 0.20 -0.04 3.68 3.93 1krbB1 PRO 64 HD3 0.01 0.15 0.12 -0.04 3.65 3.89 1krbB1 ALA 65 H 0.10 0.07 0.17 -0.55 8.40 8.19 1krbB1 ALA 65 HA 0.23 -0.00 0.42 -0.75 4.34 4.23 1krbB1 ALA 65 HB3 0.13 0.01 0.11 -0.04 1.41 1.61 1krbB1 GLY 66 H 0.16 0.03 0.23 -0.55 8.43 8.30 1krbB1 GLY 66 HA2 0.08 -0.06 0.39 -0.51 4.01 3.91 1krbB1 GLY 66 HA3 0.05 0.16 0.61 -0.51 4.01 4.32 1krbB1 THR 67 H 0.08 0.38 -0.13 -0.55 8.28 8.06 1krbB1 THR 67 HA 0.04 0.17 0.82 -0.75 4.39 4.66 1krbB1 THR 67 HB 0.02 -0.05 0.13 -0.04 4.32 4.38 1krbB1 THR 67 HG23 0.03 0.02 -0.12 -0.04 1.22 1.11 1krbB1 ALA 68 H 0.03 0.24 0.16 -0.55 8.40 8.29 1krbB1 ALA 68 HA 0.06 0.17 0.75 -0.75 4.34 4.57 1krbB1 ALA 68 HB3 0.05 -0.01 -0.24 -0.04 1.41 1.17 1krbB1 VAL 69 H 0.07 0.54 0.23 -0.55 8.24 8.54 1krbB1 VAL 69 HA -0.08 0.17 0.92 -0.75 4.13 4.38 1krbB1 VAL 69 HB 0.08 -0.04 0.09 -0.04 2.12 2.22 1krbB1 VAL 69 HG13 -0.46 0.02 -0.13 -0.04 0.97 0.36 1krbB1 VAL 69 HG23 -0.04 0.00 -0.14 -0.04 0.95 0.73 1krbB1 ARG 70 H -0.13 0.19 0.12 -0.55 8.46 8.08 1krbB1 ARG 70 HA 0.05 0.17 0.97 -0.75 4.34 4.78 1krbB1 ARG 70 HB2 -0.01 -0.01 -0.04 -0.04 1.90 1.80 1krbB1 ARG 70 HB3 -0.05 0.01 0.06 -0.04 1.80 1.78 1krbB1 ARG 70 HG2 -0.00 -0.04 -0.34 -0.04 1.67 1.25 1krbB1 ARG 70 HG3 0.04 0.01 -0.17 -0.04 1.67 1.51 1krbB1 ARG 70 HD2 -0.00 0.01 -0.08 -0.04 3.22 3.11 1krbB1 ARG 70 HD3 0.01 0.00 -0.12 -0.04 3.22 3.08 1krbB1 PHE 71 H 0.23 0.72 0.25 -0.55 8.34 8.99 1krbB1 PHE 71 HA 0.01 0.15 0.88 -0.75 4.62 4.90 1krbB1 PHE 71 HB2 0.01 -0.02 0.20 -0.04 3.15 3.30 1krbB1 PHE 71 HB3 0.02 0.04 0.01 -0.04 3.06 3.10 1krbB1 PHE 71 HD2 0.02 0.10 -0.18 -0.04 7.28 7.18 1krbB1 PHE 71 HE2 0.06 0.01 -0.16 -0.04 7.38 7.25 1krbB1 PHE 71 HZ 0.08 -0.02 -0.17 -0.04 7.32 7.17 1krbB1 GLU 72 H 0.05 0.14 0.02 -0.55 8.60 8.27 1krbB1 GLU 72 HA 0.06 0.05 0.54 -0.75 4.29 4.18 1krbB1 GLU 72 HB2 0.03 -0.00 0.01 -0.04 2.09 2.09 1krbB1 GLU 72 HB3 0.03 0.10 0.06 -0.04 1.99 2.13 1krbB1 GLU 72 HG2 0.01 -0.06 -0.04 -0.04 2.34 2.20 1krbB1 GLU 72 HG3 0.00 0.03 -0.00 -0.04 2.34 2.33 1krbB1 PRO 73 HA 0.05 0.05 0.27 -0.51 4.44 4.30 1krbB1 PRO 73 HB2 0.02 -0.03 0.02 -0.04 2.28 2.24 1krbB1 PRO 73 HB3 0.02 0.18 -0.04 -0.04 2.02 2.14 1krbB1 PRO 73 HG2 0.02 0.16 -0.14 -0.04 2.03 2.03 1krbB1 PRO 73 HG3 0.03 -0.07 -0.75 -0.04 2.03 1.20 1krbB1 PRO 73 HD2 0.03 0.09 0.10 -0.04 3.68 3.86 1krbB1 PRO 73 HD3 0.04 0.03 0.09 -0.04 3.65 3.76 1krbB1 GLY 74 H 0.05 0.41 0.23 -0.55 8.43 8.58 1krbB1 GLY 74 HA2 -0.02 0.09 0.41 -0.51 4.01 3.98 1krbB1 GLY 74 HA3 -0.00 0.02 0.49 -0.51 4.01 4.01 1krbB1 GLN 75 H 0.09 0.48 -0.27 -0.55 8.47 8.23 1krbB1 GLN 75 HA 0.06 0.04 0.47 -0.75 4.36 4.17 1krbB1 GLN 75 HB2 0.08 0.09 0.05 -0.04 2.15 2.32 1krbB1 GLN 75 HB3 0.19 -0.11 0.05 -0.04 2.02 2.11 1krbB1 GLN 75 HG2 0.03 0.08 -0.07 -0.04 2.40 2.40 1krbB1 GLN 75 HG3 0.02 0.01 0.06 -0.04 2.39 2.45 1krbB1 GLN 75 HE21 -0.11 0.01 0.04 -0.04 6.97 6.86 1krbB1 GLN 75 HE22 -0.10 0.03 0.01 -0.04 7.69 7.58 1krbB1 LYS 76 H 0.07 0.23 0.29 -0.55 8.42 8.46 1krbB1 LYS 76 HA 0.15 0.34 1.09 -0.75 4.32 5.15 1krbB1 LYS 76 HB2 0.07 0.07 -0.03 -0.04 1.87 1.94 1krbB1 LYS 76 HB3 0.05 -0.04 0.14 -0.04 1.79 1.90 1krbB1 LYS 76 HG2 0.06 -0.06 -0.13 -0.04 1.46 1.29 1krbB1 LYS 76 HG3 0.09 0.03 -0.09 -0.04 1.46 1.46 1krbB1 LYS 76 HD2 0.06 0.03 -0.05 -0.04 1.69 1.69 1krbB1 LYS 76 HD3 0.04 -0.01 -0.03 -0.04 1.68 1.64 1krbB1 LYS 76 HE2 0.04 -0.03 -0.07 -0.04 2.99 2.89 1krbB1 LYS 76 HE3 0.06 -0.00 -0.10 -0.04 2.99 2.91 1krbB1 ARG 77 H 0.15 0.69 0.40 -0.55 8.46 9.15 1krbB1 ARG 77 HA 0.03 0.05 0.44 -0.75 4.34 4.10 1krbB1 ARG 77 HB2 -0.03 -0.01 0.15 -0.04 1.90 1.96 1krbB1 ARG 77 HB3 -0.01 0.15 -0.12 -0.04 1.80 1.77 1krbB1 ARG 77 HG2 -0.01 -0.01 -0.21 -0.04 1.67 1.41 1krbB1 ARG 77 HG3 0.07 -0.05 -0.34 -0.04 1.67 1.31 1krbB1 ARG 77 HD2 -0.29 -0.05 -0.16 -0.04 3.22 2.68 1krbB1 ARG 77 HD3 -0.14 0.03 -0.07 -0.04 3.22 3.00 1krbB1 GLU 78 H -0.00 0.18 0.18 -0.55 8.60 8.41 1krbB1 GLU 78 HA -0.00 0.28 1.06 -0.75 4.29 4.87 1krbB1 GLU 78 HB2 -0.01 -0.04 0.03 -0.04 2.09 2.03 1krbB1 GLU 78 HB3 -0.02 -0.01 0.15 -0.04 1.99 2.07 1krbB1 GLU 78 HG2 -0.05 0.06 -0.27 -0.04 2.34 2.05 1krbB1 GLU 78 HG3 -0.03 -0.03 -0.21 -0.04 2.34 2.03 1krbB1 VAL 79 H -0.07 0.58 0.37 -0.55 8.24 8.57 1krbB1 VAL 79 HA -0.09 0.19 0.91 -0.75 4.13 4.39 1krbB1 VAL 79 HB -0.19 0.00 0.00 -0.04 2.12 1.90 1krbB1 VAL 79 HG13 0.05 0.01 -0.20 -0.04 0.97 0.79 1krbB1 VAL 79 HG23 -0.38 0.02 -0.16 -0.04 0.95 0.38 1krbB1 GLU 80 H -0.13 0.20 0.17 -0.55 8.60 8.30 1krbB1 GLU 80 HA -0.13 0.23 1.08 -0.75 4.29 4.72 1krbB1 GLU 80 HB2 -0.07 -0.03 -0.01 -0.04 2.09 1.94 1krbB1 GLU 80 HB3 -0.08 0.01 0.16 -0.04 1.99 2.04 1krbB1 GLU 80 HG2 -0.06 0.05 -0.17 -0.04 2.34 2.13 1krbB1 GLU 80 HG3 -0.07 0.03 -0.02 -0.04 2.34 2.24 1krbB1 LEU 81 H -0.17 0.76 0.39 -0.55 8.37 8.80 1krbB1 LEU 81 HA -0.15 0.16 0.96 -0.75 4.35 4.56 1krbB1 LEU 81 HB2 -0.30 0.01 0.02 -0.04 1.64 1.33 1krbB1 LEU 81 HB3 -0.00 0.03 -0.07 -0.04 1.64 1.56 1krbB1 LEU 81 HG -0.33 -0.01 -0.29 -0.04 1.64 0.97 1krbB1 LEU 81 HD13 -0.74 0.01 -0.41 -0.04 0.93 -0.24 1krbB1 LEU 81 HD23 -0.29 -0.01 -0.22 -0.04 0.89 0.34 1krbB1 VAL 82 H 0.00 0.74 0.31 -0.55 8.24 8.74 1krbB1 VAL 82 HA 0.11 0.29 0.93 -0.75 4.13 4.70 1krbB1 VAL 82 HB -0.01 -0.06 -0.10 -0.04 2.12 1.91 1krbB1 VAL 82 HG13 -0.06 -0.00 -0.22 -0.04 0.97 0.65 1krbB1 VAL 82 HG23 -0.01 0.05 -0.03 -0.04 0.95 0.92 1krbB1 ALA 83 H -0.08 0.58 0.17 -0.55 8.40 8.52 1krbB1 ALA 83 HA -0.81 0.04 0.68 -0.75 4.34 3.50 1krbB1 ALA 83 HB3 -0.48 -0.01 0.08 -0.04 1.41 0.95 1krbB1 PHE 84 H -0.27 0.73 0.40 -0.55 8.34 8.64 1krbB1 PHE 84 HA -0.06 -0.04 0.35 -0.75 4.62 4.12 1krbB1 PHE 84 HB2 -0.10 0.12 0.14 -0.04 3.15 3.27 1krbB1 PHE 84 HB3 -0.04 -0.03 0.03 -0.04 3.06 2.97 1krbB1 PHE 84 HD2 -0.08 -0.00 -0.06 -0.04 7.28 7.11 1krbB1 PHE 84 HE2 -0.18 -0.03 -0.08 -0.04 7.38 7.04 1krbB1 PHE 84 HZ -0.08 -0.05 -0.17 -0.04 7.32 6.97 1krbB1 ALA 85 H 0.13 0.02 0.08 -0.55 8.40 8.09 1krbB1 ALA 85 HA 0.02 0.27 0.75 -0.75 4.34 4.63 1krbB1 ALA 85 HB3 0.02 0.00 0.07 -0.04 1.41 1.47 1krbB1 GLY 86 H -0.02 0.15 0.13 -0.55 8.43 8.14 1krbB1 GLY 86 HA2 -0.13 0.06 0.36 -0.51 4.01 3.78 1krbB1 GLY 86 HA3 -0.11 -0.01 0.50 -0.51 4.01 3.88 1krbB1 HIS 87 H -0.12 0.09 0.22 -0.55 8.41 8.06 1krbB1 HIS 87 HA 0.00 0.16 0.53 -0.75 4.63 4.57 1krbB1 HIS 87 HB2 0.01 -0.06 0.05 -0.04 3.26 3.23 1krbB1 HIS 87 HB3 0.02 0.04 0.03 -0.04 3.20 3.25 1krbB1 HIS 87 HD2 0.01 0.05 -0.04 -0.04 6.97 6.95 1krbB1 HIS 87 HE1 -0.00 0.01 0.00 -0.04 7.75 7.71 1krbB1 ARG 88 H 0.02 0.32 -0.15 -0.55 8.46 8.09 1krbB1 ARG 88 HA 0.02 0.04 0.20 -0.75 4.34 3.85 1krbB1 ARG 88 HB2 0.03 0.14 0.08 -0.04 1.90 2.12 1krbB1 ARG 88 HB3 0.03 0.10 0.16 -0.04 1.80 2.05 1krbB1 ARG 88 HG2 0.04 0.06 -0.35 -0.04 1.67 1.38 1krbB1 ARG 88 HG3 0.03 0.01 -0.48 -0.04 1.67 1.19 1krbB1 ARG 88 HD2 0.00 -0.05 -0.07 -0.04 3.22 3.06 1krbB1 ARG 88 HD3 0.01 -0.06 -0.03 -0.04 3.22 3.10 1krbB1 ALA 89 H 0.02 0.06 -0.15 -0.55 8.40 7.79 1krbB1 ALA 89 HA -0.06 0.14 0.70 -0.75 4.34 4.36 1krbB1 ALA 89 HB3 0.14 0.01 -0.14 -0.04 1.41 1.37 1krbB1 VAL 90 H -0.22 0.64 0.09 -0.55 8.24 8.21 1krbB1 VAL 90 HA -0.08 0.15 0.90 -0.75 4.13 4.35 1krbB1 VAL 90 HB -0.21 0.01 0.09 -0.04 2.12 1.96 1krbB1 VAL 90 HG13 -0.09 -0.03 -0.16 -0.04 0.97 0.65 1krbB1 VAL 90 HG23 -0.28 0.03 -0.14 -0.04 0.95 0.52 1krbB1 PHE 91 H 0.15 0.30 0.12 -0.55 8.34 8.36 1krbB1 PHE 91 HA 0.01 0.07 0.88 -0.75 4.62 4.82 1krbB1 PHE 91 HB2 -0.05 0.02 0.03 -0.04 3.15 3.10 1krbB1 PHE 91 HB3 -0.06 0.03 -0.06 -0.04 3.06 2.93 1krbB1 PHE 91 HD2 -0.02 -0.00 -0.18 -0.04 7.28 7.04 1krbB1 PHE 91 HE2 -0.02 0.05 -0.16 -0.04 7.38 7.20 1krbB1 PHE 91 HZ -0.03 0.04 -0.12 -0.04 7.32 7.17 1krbB1 GLY 92 H 0.09 0.16 0.14 -0.55 8.43 8.27 1krbB1 GLY 92 HA2 -0.04 0.11 0.29 -0.51 4.01 3.86 1krbB1 GLY 92 HA3 -0.32 0.19 0.91 -0.51 4.01 4.29 1krbB1 PHE 93 H -0.50 0.18 0.17 -0.55 8.34 7.64 1krbB1 PHE 93 HA 0.04 0.08 0.36 -0.75 4.62 4.35 1krbB1 PHE 93 HB2 0.00 -0.01 0.18 -0.04 3.15 3.28 1krbB1 PHE 93 HB3 -0.14 0.15 0.19 -0.04 3.06 3.21 1krbB1 PHE 93 HD2 -0.59 0.03 -0.22 -0.04 7.28 6.46 1krbB1 PHE 93 HE2 -0.13 -0.00 0.01 -0.04 7.38 7.21 1krbB1 PHE 93 HZ -0.02 0.12 0.05 -0.04 7.32 7.43 1krbB1 ARG 94 H 0.27 0.11 0.26 -0.55 8.46 8.54 1krbB1 ARG 94 HA 0.12 0.21 0.76 -0.75 4.34 4.67 1krbB1 ARG 94 HB2 0.12 -0.04 0.15 -0.04 1.90 2.09 1krbB1 ARG 94 HB3 0.08 0.03 0.17 -0.04 1.80 2.03 1krbB1 ARG 94 HG2 0.12 -0.02 -0.02 -0.04 1.67 1.71 1krbB1 ARG 94 HG3 0.23 -0.00 -0.02 -0.04 1.67 1.84 1krbB1 ARG 94 HD2 0.08 -0.07 -0.13 -0.04 3.22 3.07 1krbB1 ARG 94 HD3 0.09 0.11 -0.05 -0.04 3.22 3.32 1krbB1 GLY 95 H 0.14 0.47 -0.18 -0.55 8.43 8.32 1krbB1 GLY 95 HA2 0.07 -0.06 0.27 -0.51 4.01 3.79 1krbB1 GLY 95 HA3 0.06 0.13 0.43 -0.51 4.01 4.11 1krbB1 GLU 96 H 0.10 -0.03 -0.15 -0.55 8.60 7.97 1krbB1 GLU 96 HA 0.03 0.22 0.45 -0.75 4.29 4.24 1krbB1 GLU 96 HB2 0.08 -0.09 -0.01 -0.04 2.09 2.03 1krbB1 GLU 96 HB3 0.04 0.04 -0.01 -0.04 1.99 2.02 1krbB1 GLU 96 HG2 0.03 0.07 -0.08 -0.04 2.34 2.32 1krbB1 GLU 96 HG3 0.06 -0.07 -0.13 -0.04 2.34 2.16 1krbB1 VAL 97 H 0.04 -0.12 -0.11 -0.55 8.24 7.50 1krbB1 VAL 97 HA -0.02 0.34 1.08 -0.75 4.13 4.77 1krbB1 VAL 97 HB -0.00 0.04 -0.06 -0.04 2.12 2.06 1krbB1 VAL 97 HG13 -0.02 -0.05 -0.04 -0.04 0.97 0.81 1krbB1 VAL 97 HG23 -0.15 -0.02 -0.20 -0.04 0.95 0.54 1krbB1 MET 98 H -0.10 -0.11 0.03 -0.55 8.47 7.74 1krbB1 MET 98 HA -0.39 -0.09 0.51 -0.75 4.52 3.79 1krbB1 MET 98 HB2 -0.03 0.20 -0.17 -0.04 2.15 2.11 1krbB1 MET 98 HB3 0.05 -0.02 0.19 -0.04 2.03 2.21 1krbB1 MET 98 HG2 0.02 -0.08 -0.25 -0.04 2.63 2.28 1krbB1 MET 98 HG3 0.05 0.10 -0.03 -0.04 2.56 2.63 1krbB1 MET 98 HE3 0.21 0.03 0.03 -0.04 2.10 2.33 1krbB1 GLY 99 H -0.64 0.48 0.05 -0.55 8.43 7.78 1krbB1 GLY 99 HA2 -0.57 -0.04 0.25 -0.51 4.01 3.14 1krbB1 GLY 99 HA3 -0.23 0.19 0.48 -0.51 4.01 3.94 1krbB1 PRO 100 HA -0.05 0.11 0.70 -0.51 4.44 4.69 1krbB1 PRO 100 HB2 -0.01 0.07 -0.01 -0.04 2.28 2.29 1krbB1 PRO 100 HB3 -0.00 0.00 0.09 -0.04 2.02 2.07 1krbB1 PRO 100 HG2 -0.03 0.05 0.11 -0.04 2.03 2.12 1krbB1 PRO 100 HG3 -0.00 0.02 0.08 -0.04 2.03 2.09 1krbB1 PRO 100 HD2 -0.05 0.16 0.25 -0.04 3.68 3.99 1krbB1 PRO 100 HD3 0.01 0.09 0.15 -0.04 3.65 3.86 1krbB1 LEU 101 H -0.02 0.96 0.36 -0.55 8.37 9.12 1krbB1 LEU 101 HA 0.00 0.05 0.20 -0.75 4.35 3.85 1krbB1 LEU 101 HB2 -0.02 0.61 0.84 -0.04 1.64 3.03 1krbB1 LEU 101 HB3 -0.01 -0.07 0.07 -0.04 1.64 1.59 1krbB1 LEU 101 HG 0.02 -0.02 0.03 -0.04 1.64 1.63 1krbB1 LEU 101 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.87 1krbB1 LEU 101 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87