============================================================================= 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. TYR 10 0.840 208.119 118.211 -71.062 -99.200 -91.000 HIS 12 0.900 207.794 113.786 -61.730 -99.200 -91.000 TYR 15 0.840 204.313 117.345 -51.569 -99.200 -91.000 TRP 32 1.040 217.962 111.737 -67.808 -99.200 -91.000 TRP6 32 1.020 218.062 110.907 -65.590 -99.200 -91.000 TYR 40 0.840 221.648 116.908 -52.192 -99.200 -91.000 TYR 49 0.840 221.859 123.230 -52.811 -99.200 -91.000 TYR 65 0.840 222.777 116.801 -76.764 -99.200 -91.000 HIS 106 0.900 188.998 115.970 -65.962 -99.200 -91.000 PHE 115 1.000 199.478 109.833 -52.076 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xnqK1 LYS 11 HA -0.27 -0.05 0.18 -0.75 4.32 3.43 1xnqK1 LYS 11 HB2 -0.27 -0.00 0.15 -0.04 1.87 1.70 1xnqK1 LYS 11 HB3 -0.16 -0.00 0.05 -0.04 1.79 1.64 1xnqK1 LYS 11 HG2 -0.16 0.00 0.02 -0.04 1.46 1.28 1xnqK1 LYS 11 HG3 -0.28 -0.01 0.03 -0.04 1.46 1.16 1xnqK1 LYS 11 HD2 -0.10 0.00 0.03 -0.04 1.69 1.58 1xnqK1 LYS 11 HD3 -0.09 -0.00 0.02 -0.04 1.68 1.57 1xnqK1 LYS 11 HE2 -0.07 0.00 0.01 -0.04 2.99 2.88 1xnqK1 LYS 11 HE3 -0.08 0.00 0.01 -0.04 2.99 2.88 1xnqK1 ARG 12 H -0.11 -0.04 0.18 -0.55 8.46 7.94 1xnqK1 ARG 12 HA -0.00 0.03 0.41 -0.75 4.34 4.02 1xnqK1 ARG 12 HB2 0.11 0.21 0.00 -0.04 1.90 2.18 1xnqK1 ARG 12 HB3 0.23 -0.07 -0.13 -0.04 1.80 1.79 1xnqK1 ARG 12 HG2 0.07 0.06 -0.13 -0.04 1.67 1.62 1xnqK1 ARG 12 HG3 0.06 -0.02 0.09 -0.04 1.67 1.76 1xnqK1 ARG 12 HD2 0.12 -0.05 -0.11 -0.04 3.22 3.14 1xnqK1 ARG 12 HD3 0.07 -0.05 -0.02 -0.04 3.22 3.18 1xnqK1 GLN 13 H 0.03 0.09 0.25 -0.55 8.47 8.30 1xnqK1 GLN 13 HA 0.04 0.23 0.52 -0.75 4.36 4.40 1xnqK1 GLN 13 HB2 0.02 0.16 0.34 -0.04 2.15 2.63 1xnqK1 GLN 13 HB3 0.02 -0.01 0.09 -0.04 2.02 2.07 1xnqK1 GLN 13 HG2 -0.01 -0.03 -0.51 -0.04 2.40 1.81 1xnqK1 GLN 13 HG3 -0.00 -0.01 -0.07 -0.04 2.39 2.26 1xnqK1 GLN 13 HE21 -0.01 0.11 -0.04 -0.04 6.97 6.99 1xnqK1 GLN 13 HE22 0.00 -0.01 0.00 -0.04 7.69 7.65 1xnqK1 VAL 14 H 0.10 0.28 0.11 -0.55 8.24 8.18 1xnqK1 VAL 14 HA 0.05 0.21 0.74 -0.75 4.13 4.37 1xnqK1 VAL 14 HB 0.07 -0.09 0.05 -0.04 2.12 2.11 1xnqK1 VAL 14 HG13 0.03 -0.16 -0.18 -0.04 0.97 0.61 1xnqK1 VAL 14 HG23 0.09 0.01 -0.11 -0.04 0.95 0.90 1xnqK1 ALA 15 H 0.05 0.04 -0.28 -0.55 8.40 7.67 1xnqK1 ALA 15 HA 0.03 -0.10 0.38 -0.75 4.34 3.90 1xnqK1 ALA 15 HB3 0.02 0.10 -0.04 -0.04 1.41 1.45 1xnqK1 SER 16 H 0.02 0.07 -0.65 -0.55 8.46 7.35 1xnqK1 SER 16 HA 0.01 0.23 0.66 -0.75 4.49 4.63 1xnqK1 SER 16 HB2 0.01 0.14 -0.03 -0.04 3.95 4.03 1xnqK1 SER 16 HB3 0.01 0.00 0.06 -0.04 3.93 3.96 1xnqK1 GLY 17 H -0.00 0.56 0.28 -0.55 8.43 8.72 1xnqK1 GLY 17 HA2 0.00 0.07 0.57 -0.51 4.01 4.14 1xnqK1 GLY 17 HA3 0.01 0.17 0.46 -0.51 4.01 4.14 1xnqK1 ARG 18 H 0.01 0.59 0.18 -0.55 8.46 8.69 1xnqK1 ARG 18 HA -0.09 -0.06 1.01 -0.75 4.34 4.45 1xnqK1 ARG 18 HB2 -0.03 -0.04 -0.06 -0.04 1.90 1.73 1xnqK1 ARG 18 HB3 -0.34 0.08 0.04 -0.04 1.80 1.54 1xnqK1 ARG 18 HG2 -0.07 0.04 -0.12 -0.04 1.67 1.47 1xnqK1 ARG 18 HG3 -0.01 -0.06 -0.24 -0.04 1.67 1.32 1xnqK1 ARG 18 HD2 0.15 -0.02 -0.13 -0.04 3.22 3.17 1xnqK1 ARG 18 HD3 -0.06 -0.01 -0.09 -0.04 3.22 3.02 1xnqK1 ALA 19 H -0.20 0.66 0.05 -0.55 8.40 8.37 1xnqK1 ALA 19 HA 0.01 0.23 0.87 -0.75 4.34 4.69 1xnqK1 ALA 19 HB3 -0.03 -0.02 -0.16 -0.04 1.41 1.16 1xnqK1 TYR 20 H 0.20 0.85 0.31 -0.55 8.29 9.09 1xnqK1 TYR 20 HA 0.01 0.23 0.92 -0.75 4.56 4.97 1xnqK1 TYR 20 HB2 0.01 -0.04 0.20 -0.04 3.06 3.19 1xnqK1 TYR 20 HB3 0.01 0.01 -0.01 -0.04 2.98 2.96 1xnqK1 TYR 20 HD2 -0.00 0.06 -0.04 -0.04 7.15 7.13 1xnqK1 TYR 20 HE2 -0.01 0.01 -0.08 -0.04 6.85 6.73 1xnqK1 ILE 21 H 0.08 0.66 0.25 -0.55 8.25 8.69 1xnqK1 ILE 21 HA 0.09 0.17 0.99 -0.75 4.18 4.68 1xnqK1 ILE 21 HB 0.02 -0.07 0.14 -0.04 1.89 1.94 1xnqK1 ILE 21 HG12 0.03 0.05 -0.24 -0.04 1.49 1.29 1xnqK1 ILE 21 HG13 0.01 0.04 -0.36 -0.04 1.21 0.85 1xnqK1 ILE 21 HG23 0.01 -0.01 -0.14 -0.04 0.93 0.74 1xnqK1 ILE 21 HD13 -0.00 -0.01 -0.14 -0.04 0.88 0.68 1xnqK1 HIS 22 H 0.16 0.79 0.23 -0.55 8.41 9.05 1xnqK1 HIS 22 HA 0.01 0.24 1.03 -0.75 4.63 5.16 1xnqK1 HIS 22 HB2 -0.00 0.02 0.05 -0.04 3.26 3.28 1xnqK1 HIS 22 HB3 0.00 0.03 0.29 -0.04 3.20 3.48 1xnqK1 HIS 22 HD2 -0.02 0.02 0.00 -0.04 6.97 6.93 1xnqK1 HIS 22 HE1 -0.02 -0.07 -0.09 -0.04 7.75 7.52 1xnqK1 ALA 23 H -0.16 0.48 0.23 -0.55 8.40 8.41 1xnqK1 ALA 23 HA -0.15 0.15 0.82 -0.75 4.34 4.40 1xnqK1 ALA 23 HB3 -0.14 0.00 -0.11 -0.04 1.41 1.13 1xnqK1 SER 24 H -0.17 0.57 0.42 -0.55 8.46 8.73 1xnqK1 SER 24 HA -0.20 0.02 0.67 -0.75 4.49 4.22 1xnqK1 SER 24 HB2 -0.03 0.02 0.21 -0.04 3.95 4.11 1xnqK1 SER 24 HB3 -0.20 0.18 -0.29 -0.04 3.93 3.57 1xnqK1 TYR 25 H 0.18 0.23 0.21 -0.55 8.29 8.35 1xnqK1 TYR 25 HA 0.00 0.05 0.67 -0.75 4.56 4.54 1xnqK1 TYR 25 HB2 0.05 0.03 0.13 -0.04 3.06 3.23 1xnqK1 TYR 25 HB3 0.03 0.06 0.21 -0.04 2.98 3.24 1xnqK1 TYR 25 HD2 0.02 0.01 0.08 -0.04 7.15 7.22 1xnqK1 TYR 25 HE2 0.01 0.02 -0.04 -0.04 6.85 6.81 1xnqK1 ASN 26 H 0.05 -0.06 -0.52 -0.55 8.53 7.45 1xnqK1 ASN 26 HA 0.07 0.29 1.08 -0.75 4.76 5.44 1xnqK1 ASN 26 HB2 0.08 -0.05 -0.02 -0.04 2.88 2.85 1xnqK1 ASN 26 HB3 0.07 0.02 -0.02 -0.04 2.79 2.82 1xnqK1 ASN 26 HD21 0.09 0.02 -0.05 -0.04 7.03 7.05 1xnqK1 ASN 26 HD22 0.09 -0.00 -0.05 -0.04 7.74 7.74 1xnqK1 ASN 27 H 0.01 0.27 0.06 -0.55 8.53 8.32 1xnqK1 ASN 27 HA 0.03 0.12 -0.12 -0.75 4.76 4.04 1xnqK1 ASN 27 HB2 0.06 0.26 -0.23 -0.04 2.88 2.93 1xnqK1 ASN 27 HB3 0.08 -0.01 -0.25 -0.04 2.79 2.57 1xnqK1 ASN 27 HD21 0.12 -0.10 -0.14 -0.04 7.03 6.87 1xnqK1 ASN 27 HD22 0.11 0.10 -0.36 -0.04 7.74 7.55 1xnqK1 THR 28 H 0.06 0.10 0.06 -0.55 8.28 7.95 1xnqK1 THR 28 HA 0.01 0.34 0.86 -0.75 4.39 4.84 1xnqK1 THR 28 HB 0.03 -0.09 0.05 -0.04 4.32 4.26 1xnqK1 THR 28 HG23 0.00 -0.00 -0.28 -0.04 1.22 0.90 1xnqK1 ILE 29 H 0.16 0.56 0.22 -0.55 8.25 8.65 1xnqK1 ILE 29 HA 0.16 0.14 1.19 -0.75 4.18 4.93 1xnqK1 ILE 29 HB 0.14 0.12 0.16 -0.04 1.89 2.27 1xnqK1 ILE 29 HG12 -0.10 -0.00 -0.02 -0.04 1.49 1.32 1xnqK1 ILE 29 HG13 0.13 -0.05 0.14 -0.04 1.21 1.38 1xnqK1 ILE 29 HG23 0.12 -0.02 -0.07 -0.04 0.93 0.92 1xnqK1 ILE 29 HD13 0.01 0.02 -0.56 -0.04 0.88 0.31 1xnqK1 VAL 30 H 0.18 0.38 0.21 -0.55 8.24 8.46 1xnqK1 VAL 30 HA 0.12 0.32 1.08 -0.75 4.13 4.89 1xnqK1 VAL 30 HB 0.10 -0.05 -0.01 -0.04 2.12 2.12 1xnqK1 VAL 30 HG13 0.06 0.01 -0.13 -0.04 0.97 0.87 1xnqK1 VAL 30 HG23 0.06 -0.02 -0.31 -0.04 0.95 0.64 1xnqK1 THR 31 H 0.15 0.71 0.33 -0.55 8.28 8.93 1xnqK1 THR 31 HA 0.20 0.18 1.18 -0.75 4.39 5.19 1xnqK1 THR 31 HB 0.11 -0.04 0.11 -0.04 4.32 4.46 1xnqK1 THR 31 HG23 0.05 0.01 -0.22 -0.04 1.22 1.01 1xnqK1 ILE 32 H 0.11 0.64 0.38 -0.55 8.25 8.83 1xnqK1 ILE 32 HA 0.07 0.25 1.01 -0.75 4.18 4.76 1xnqK1 ILE 32 HB -0.01 -0.09 0.13 -0.04 1.89 1.88 1xnqK1 ILE 32 HG12 0.05 -0.08 -0.13 -0.04 1.49 1.29 1xnqK1 ILE 32 HG13 0.01 0.15 -0.22 -0.04 1.21 1.10 1xnqK1 ILE 32 HG23 -0.00 0.03 -0.07 -0.04 0.93 0.85 1xnqK1 ILE 32 HD13 0.02 -0.01 -0.21 -0.04 0.88 0.65 1xnqK1 THR 33 H 0.06 0.62 0.30 -0.55 8.28 8.71 1xnqK1 THR 33 HA 0.01 0.08 0.89 -0.75 4.39 4.62 1xnqK1 THR 33 HB 0.06 0.04 -1.07 -0.04 4.32 3.31 1xnqK1 THR 33 HG23 0.12 0.02 -0.49 -0.04 1.22 0.83 1xnqK1 ASP 34 H 0.02 0.57 0.16 -0.55 8.40 8.61 1xnqK1 ASP 34 HA 0.02 0.17 0.56 -0.75 4.63 4.62 1xnqK1 ASP 34 HB2 0.03 0.11 0.19 -0.04 2.71 2.99 1xnqK1 ASP 34 HB3 0.02 0.09 0.12 -0.04 2.70 2.89 1xnqK1 PRO 35 HA 0.02 0.07 0.38 -0.51 4.44 4.39 1xnqK1 PRO 35 HB2 0.02 -0.01 0.06 -0.04 2.28 2.30 1xnqK1 PRO 35 HB3 0.01 0.03 0.08 -0.04 2.02 2.11 1xnqK1 PRO 35 HG2 0.01 0.05 0.15 -0.04 2.03 2.20 1xnqK1 PRO 35 HG3 0.01 0.08 0.10 -0.04 2.03 2.19 1xnqK1 PRO 35 HD2 0.02 0.05 0.28 -0.04 3.68 3.99 1xnqK1 PRO 35 HD3 0.02 0.27 0.43 -0.04 3.65 4.34 1xnqK1 ASP 36 H 0.02 0.04 -0.37 -0.55 8.40 7.55 1xnqK1 ASP 36 HA 0.02 0.13 0.48 -0.75 4.63 4.51 1xnqK1 ASP 36 HB2 0.02 0.03 0.06 -0.04 2.71 2.78 1xnqK1 ASP 36 HB3 0.02 -0.08 0.04 -0.04 2.70 2.64 1xnqK1 GLY 37 H 0.05 0.46 -0.30 -0.55 8.43 8.09 1xnqK1 GLY 37 HA2 0.13 0.02 0.16 -0.51 4.01 3.82 1xnqK1 GLY 37 HA3 0.05 0.20 0.78 -0.51 4.01 4.54 1xnqK1 ASN 38 H 0.02 -0.02 -0.12 -0.55 8.53 7.87 1xnqK1 ASN 38 HA -0.01 0.17 0.55 -0.75 4.76 4.71 1xnqK1 ASN 38 HB2 0.01 -0.10 0.10 -0.04 2.88 2.85 1xnqK1 ASN 38 HB3 0.00 0.13 0.00 -0.04 2.79 2.89 1xnqK1 ASN 38 HD21 0.00 0.00 -0.03 -0.04 7.03 6.96 1xnqK1 ASN 38 HD22 0.01 0.02 -0.01 -0.04 7.74 7.72 1xnqK1 PRO 39 HA 0.02 0.11 0.49 -0.51 4.44 4.55 1xnqK1 PRO 39 HB2 0.04 0.02 -0.12 -0.04 2.28 2.17 1xnqK1 PRO 39 HB3 -0.02 -0.01 0.02 -0.04 2.02 1.97 1xnqK1 PRO 39 HG2 -0.01 0.03 0.06 -0.04 2.03 2.07 1xnqK1 PRO 39 HG3 -0.06 0.01 0.04 -0.04 2.03 1.97 1xnqK1 PRO 39 HD2 -0.03 0.03 0.23 -0.04 3.68 3.87 1xnqK1 PRO 39 HD3 -0.06 0.22 0.22 -0.04 3.65 3.99 1xnqK1 ILE 40 H -0.03 0.90 0.53 -0.55 8.25 9.10 1xnqK1 ILE 40 HA -0.19 0.16 0.87 -0.75 4.18 4.26 1xnqK1 ILE 40 HB -0.18 -0.03 0.03 -0.04 1.89 1.67 1xnqK1 ILE 40 HG12 -0.15 0.05 -0.04 -0.04 1.49 1.31 1xnqK1 ILE 40 HG13 -0.07 -0.03 -0.12 -0.04 1.21 0.95 1xnqK1 ILE 40 HG23 -1.04 0.00 -0.15 -0.04 0.93 -0.29 1xnqK1 ILE 40 HD13 -0.05 -0.01 -0.17 -0.04 0.88 0.60 1xnqK1 THR 41 H -0.05 0.31 0.33 -0.55 8.28 8.33 1xnqK1 THR 41 HA 0.03 0.16 0.65 -0.75 4.39 4.47 1xnqK1 THR 41 HB -0.09 -0.02 0.08 -0.04 4.32 4.25 1xnqK1 THR 41 HG23 -0.21 0.04 -0.35 -0.04 1.22 0.66 1xnqK1 TRP 42 H -0.21 0.29 0.22 -0.55 7.97 7.73 1xnqK1 TRP 42 HA -0.01 0.12 0.86 -0.75 4.62 4.83 1xnqK1 TRP 42 HB2 -0.01 0.15 0.25 -0.04 3.23 3.57 1xnqK1 TRP 42 HB3 -0.02 0.00 -0.09 -0.04 3.23 3.08 1xnqK1 TRP 42 HD1 -0.03 0.01 -0.14 -0.04 7.22 7.02 1xnqK1 TRP 42 HE1 -0.01 0.03 -0.04 -0.04 10.20 10.13 1xnqK1 TRP 42 HE3 -0.00 0.21 -0.19 -0.04 7.59 7.56 1xnqK1 TRP 42 HZ2 -0.01 0.02 -0.05 -0.04 7.44 7.37 1xnqK1 TRP 42 HZ3 0.00 -0.13 -0.17 -0.04 7.13 6.78 1xnqK1 TRP 42 HH2 -0.00 -0.02 -0.06 -0.04 7.19 7.06 1xnqK1 SER 43 H 0.33 0.62 0.42 -0.55 8.46 9.28 1xnqK1 SER 43 HA -0.26 0.15 0.73 -0.75 4.49 4.35 1xnqK1 SER 43 HB2 -0.07 0.05 -0.20 -0.04 3.95 3.68 1xnqK1 SER 43 HB3 0.03 0.14 0.09 -0.04 3.93 4.16 1xnqK1 SER 44 H 0.04 0.24 0.27 -0.55 8.46 8.46 1xnqK1 SER 44 HA 0.15 0.33 0.66 -0.75 4.49 4.87 1xnqK1 SER 44 HB2 0.20 0.05 0.13 -0.04 3.95 4.29 1xnqK1 SER 44 HB3 0.47 0.19 -0.29 -0.04 3.93 4.26 1xnqK1 GLY 45 H 0.10 0.34 0.19 -0.55 8.43 8.51 1xnqK1 GLY 45 HA2 0.14 0.04 0.32 -0.51 4.01 4.00 1xnqK1 GLY 45 HA3 0.12 0.11 0.36 -0.51 4.01 4.09 1xnqK1 GLY 46 H 0.12 -0.02 -0.44 -0.55 8.43 7.54 1xnqK1 GLY 46 HA2 0.10 0.49 0.48 -0.51 4.01 4.57 1xnqK1 GLY 46 HA3 0.11 -0.02 0.24 -0.51 4.01 3.83 1xnqK1 VAL 47 H 0.09 -0.02 -0.04 -0.55 8.24 7.72 1xnqK1 VAL 47 HA -0.05 0.07 0.36 -0.75 4.13 3.76 1xnqK1 VAL 47 HB -0.07 -0.22 0.28 -0.04 2.12 2.07 1xnqK1 VAL 47 HG13 -0.22 0.04 -0.10 -0.04 0.97 0.65 1xnqK1 VAL 47 HG23 -0.38 0.02 0.03 -0.04 0.95 0.57 1xnqK1 ILE 48 H -0.02 0.43 -0.07 -0.55 8.25 8.04 1xnqK1 ILE 48 HA -0.09 0.01 0.28 -0.75 4.18 3.62 1xnqK1 ILE 48 HB 0.02 0.05 -0.01 -0.04 1.89 1.91 1xnqK1 ILE 48 HG12 -0.02 -0.07 -0.06 -0.04 1.49 1.30 1xnqK1 ILE 48 HG13 -0.02 -0.06 -0.19 -0.04 1.21 0.90 1xnqK1 ILE 48 HG23 -0.15 -0.02 -0.14 -0.04 0.93 0.58 1xnqK1 ILE 48 HD13 -0.07 0.03 -0.19 -0.04 0.88 0.61 1xnqK1 GLY 49 H -0.04 0.45 -0.64 -0.55 8.43 7.66 1xnqK1 GLY 49 HA2 -0.08 0.04 0.32 -0.51 4.01 3.78 1xnqK1 GLY 49 HA3 -0.21 0.09 0.89 -0.51 4.01 4.27 1xnqK1 TYR 50 H -0.05 0.20 0.07 -0.55 8.29 7.96 1xnqK1 TYR 50 HA 0.03 0.05 0.51 -0.75 4.56 4.39 1xnqK1 TYR 50 HB2 0.02 0.10 -0.04 -0.04 3.06 3.10 1xnqK1 TYR 50 HB3 0.03 -0.18 -0.12 -0.04 2.98 2.68 1xnqK1 TYR 50 HD2 0.02 0.01 -0.01 -0.04 7.15 7.13 1xnqK1 TYR 50 HE2 0.01 -0.01 -0.08 -0.04 6.85 6.73 1xnqK1 LYS 51 H 0.18 0.13 0.20 -0.55 8.42 8.37 1xnqK1 LYS 51 HA 0.09 0.20 0.86 -0.75 4.32 4.71 1xnqK1 LYS 51 HB2 0.07 0.04 0.09 -0.04 1.87 2.03 1xnqK1 LYS 51 HB3 0.06 -0.04 -0.03 -0.04 1.79 1.74 1xnqK1 LYS 51 HG2 0.05 0.11 -0.00 -0.04 1.46 1.58 1xnqK1 LYS 51 HG3 0.04 0.05 -0.01 -0.04 1.46 1.50 1xnqK1 LYS 51 HD2 0.04 0.04 0.02 -0.04 1.69 1.75 1xnqK1 LYS 51 HD3 0.04 -0.02 0.01 -0.04 1.68 1.67 1xnqK1 LYS 51 HE2 0.05 -0.27 0.18 -0.04 2.99 2.91 1xnqK1 LYS 51 HE3 0.05 0.07 0.10 -0.04 2.99 3.17 1xnqK1 GLY 52 H 0.06 0.18 0.10 -0.55 8.43 8.23 1xnqK1 GLY 52 HA2 0.05 0.08 0.37 -0.51 4.01 4.00 1xnqK1 GLY 52 HA3 0.04 -0.00 0.38 -0.51 4.01 3.92 1xnqK1 SER 53 H 0.03 0.12 0.25 -0.55 8.46 8.32 1xnqK1 SER 53 HA 0.02 0.10 0.43 -0.75 4.49 4.29 1xnqK1 SER 53 HB2 0.02 0.01 0.18 -0.04 3.95 4.12 1xnqK1 SER 53 HB3 0.02 -0.03 0.19 -0.04 3.93 4.06 1xnqK1 ARG 54 H 0.01 0.22 0.03 -0.55 8.46 8.18 1xnqK1 ARG 54 HA -0.15 0.02 0.35 -0.75 4.34 3.81 1xnqK1 ARG 54 HB2 0.03 -0.04 0.02 -0.04 1.90 1.87 1xnqK1 ARG 54 HB3 -0.73 -0.01 0.02 -0.04 1.80 1.03 1xnqK1 ARG 54 HG2 0.05 0.04 0.16 -0.04 1.67 1.88 1xnqK1 ARG 54 HG3 0.20 0.04 0.08 -0.04 1.67 1.95 1xnqK1 ARG 54 HD2 -0.12 -0.02 0.05 -0.04 3.22 3.09 1xnqK1 ARG 54 HD3 -0.03 -0.03 0.03 -0.04 3.22 3.15 1xnqK1 LYS 55 H 0.04 0.20 -0.60 -0.55 8.42 7.50 1xnqK1 LYS 55 HA 0.07 -0.06 0.21 -0.75 4.32 3.78 1xnqK1 LYS 55 HB2 0.05 0.35 -0.01 -0.04 1.87 2.22 1xnqK1 LYS 55 HB3 0.08 -0.21 -0.05 -0.04 1.79 1.57 1xnqK1 LYS 55 HG2 0.15 0.10 -0.58 -0.04 1.46 1.09 1xnqK1 LYS 55 HG3 0.10 -0.07 -0.62 -0.04 1.46 0.83 1xnqK1 LYS 55 HD2 0.09 -0.18 -0.10 -0.04 1.69 1.46 1xnqK1 LYS 55 HD3 0.09 0.11 -0.07 -0.04 1.68 1.78 1xnqK1 LYS 55 HE2 0.06 0.13 0.00 -0.04 2.99 3.15 1xnqK1 LYS 55 HE3 0.07 0.09 -0.01 -0.04 2.99 3.09 1xnqK1 GLY 56 H 0.00 0.39 -0.38 -0.55 8.43 7.90 1xnqK1 GLY 56 HA2 -0.00 -0.10 0.14 -0.51 4.01 3.54 1xnqK1 GLY 56 HA3 0.01 0.06 -0.08 -0.51 4.01 3.49 1xnqK1 THR 57 H -0.07 0.46 -0.22 -0.55 8.28 7.91 1xnqK1 THR 57 HA -0.02 0.05 0.31 -0.75 4.39 3.97 1xnqK1 THR 57 HB -0.12 0.09 0.18 -0.04 4.32 4.43 1xnqK1 THR 57 HG23 -0.20 -0.02 -0.07 -0.04 1.22 0.88 1xnqK1 PRO 58 HA 0.00 0.09 0.51 -0.51 4.44 4.53 1xnqK1 PRO 58 HB2 0.04 0.05 0.05 -0.04 2.28 2.37 1xnqK1 PRO 58 HB3 0.01 -0.07 0.16 -0.04 2.02 2.08 1xnqK1 PRO 58 HG2 0.05 0.01 0.10 -0.04 2.03 2.15 1xnqK1 PRO 58 HG3 0.02 0.10 0.09 -0.04 2.03 2.20 1xnqK1 PRO 58 HD2 0.00 0.11 0.24 -0.04 3.68 3.99 1xnqK1 PRO 58 HD3 0.00 0.16 0.16 -0.04 3.65 3.94 1xnqK1 TYR 59 H 0.12 0.15 -0.16 -0.55 8.29 7.85 1xnqK1 TYR 59 HA 0.02 0.12 0.40 -0.75 4.56 4.35 1xnqK1 TYR 59 HB2 -0.00 0.04 0.08 -0.04 3.06 3.13 1xnqK1 TYR 59 HB3 -0.04 -0.02 0.05 -0.04 2.98 2.93 1xnqK1 TYR 59 HD2 0.13 -0.01 -0.03 -0.04 7.15 7.21 1xnqK1 TYR 59 HE2 0.10 0.05 -0.04 -0.04 6.85 6.92 1xnqK1 ALA 60 H -0.02 0.17 -0.23 -0.55 8.40 7.76 1xnqK1 ALA 60 HA 0.14 0.03 0.31 -0.75 4.34 4.06 1xnqK1 ALA 60 HB3 -0.00 0.08 0.01 -0.04 1.41 1.46 1xnqK1 ALA 61 H -0.01 0.29 -0.65 -0.55 8.40 7.48 1xnqK1 ALA 61 HA 0.01 -0.02 0.25 -0.75 4.34 3.82 1xnqK1 ALA 61 HB3 -0.00 0.08 0.03 -0.04 1.41 1.48 1xnqK1 GLN 62 H -0.04 0.37 -0.21 -0.55 8.47 8.04 1xnqK1 GLN 62 HA -0.01 0.08 0.34 -0.75 4.36 4.01 1xnqK1 GLN 62 HB2 0.05 -0.04 0.12 -0.04 2.15 2.23 1xnqK1 GLN 62 HB3 -0.11 0.05 0.18 -0.04 2.02 2.10 1xnqK1 GLN 62 HG2 -0.01 -0.01 -0.16 -0.04 2.40 2.18 1xnqK1 GLN 62 HG3 0.02 0.03 0.06 -0.04 2.39 2.46 1xnqK1 GLN 62 HE21 0.09 -0.01 -0.01 -0.04 6.97 7.00 1xnqK1 GLN 62 HE22 0.06 0.02 0.00 -0.04 7.69 7.73 1xnqK1 LEU 63 H -0.28 0.55 -0.03 -0.55 8.37 8.06 1xnqK1 LEU 63 HA -0.13 0.04 0.36 -0.75 4.35 3.87 1xnqK1 LEU 63 HB2 -0.16 0.02 0.13 -0.04 1.64 1.59 1xnqK1 LEU 63 HB3 -0.14 0.01 -0.00 -0.04 1.64 1.46 1xnqK1 LEU 63 HG -1.02 0.03 -0.06 -0.04 1.64 0.55 1xnqK1 LEU 63 HD13 -0.17 0.00 -0.04 -0.04 0.93 0.67 1xnqK1 LEU 63 HD23 -0.17 -0.01 -0.05 -0.04 0.89 0.62 1xnqK1 ALA 64 H -0.04 0.90 -0.08 -0.55 8.40 8.64 1xnqK1 ALA 64 HA -0.02 -0.04 0.35 -0.75 4.34 3.87 1xnqK1 ALA 64 HB3 0.04 -0.02 -0.15 -0.04 1.41 1.24 1xnqK1 ALA 65 H -0.01 0.61 -0.38 -0.55 8.40 8.07 1xnqK1 ALA 65 HA 0.02 -0.06 0.31 -0.75 4.34 3.86 1xnqK1 ALA 65 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 1xnqK1 LEU 66 H -0.02 0.58 -0.14 -0.55 8.37 8.24 1xnqK1 LEU 66 HA -0.01 0.04 0.33 -0.75 4.35 3.96 1xnqK1 LEU 66 HB2 -0.03 0.10 0.11 -0.04 1.64 1.78 1xnqK1 LEU 66 HB3 -0.02 -0.05 0.01 -0.04 1.64 1.54 1xnqK1 LEU 66 HG -0.02 0.15 0.05 -0.04 1.64 1.78 1xnqK1 LEU 66 HD13 -0.01 -0.03 -0.08 -0.04 0.93 0.77 1xnqK1 LEU 66 HD23 -0.00 0.00 -0.10 -0.04 0.89 0.75 1xnqK1 ASP 67 H -0.03 0.52 -0.19 -0.55 8.40 8.15 1xnqK1 ASP 67 HA -0.05 -0.01 0.36 -0.75 4.63 4.18 1xnqK1 ASP 67 HB2 -0.06 0.04 0.08 -0.04 2.71 2.72 1xnqK1 ASP 67 HB3 -0.05 0.02 0.14 -0.04 2.70 2.76 1xnqK1 ALA 68 H -0.01 0.57 -0.20 -0.55 8.40 8.21 1xnqK1 ALA 68 HA -0.01 -0.05 0.08 -0.75 4.34 3.60 1xnqK1 ALA 68 HB3 0.04 0.03 -0.05 -0.04 1.41 1.38 1xnqK1 ALA 69 H -0.00 0.46 -0.36 -0.55 8.40 7.95 1xnqK1 ALA 69 HA 0.00 -0.05 0.23 -0.75 4.34 3.77 1xnqK1 ALA 69 HB3 -0.00 0.04 0.08 -0.04 1.41 1.49 1xnqK1 LYS 70 H -0.01 0.70 0.10 -0.55 8.42 8.66 1xnqK1 LYS 70 HA 0.00 -0.01 0.37 -0.75 4.32 3.93 1xnqK1 LYS 70 HB2 -0.02 -0.01 0.22 -0.04 1.87 2.03 1xnqK1 LYS 70 HB3 -0.01 -0.05 0.05 -0.04 1.79 1.74 1xnqK1 LYS 70 HG2 -0.01 -0.03 0.05 -0.04 1.46 1.43 1xnqK1 LYS 70 HG3 -0.01 0.17 0.09 -0.04 1.46 1.67 1xnqK1 LYS 70 HD2 -0.03 -0.03 -0.05 -0.04 1.69 1.54 1xnqK1 LYS 70 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.59 1xnqK1 LYS 70 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1xnqK1 LYS 70 HE3 -0.02 -0.00 -0.09 -0.04 2.99 2.84 1xnqK1 LYS 71 H -0.02 0.38 0.01 -0.55 8.42 8.24 1xnqK1 LYS 71 HA 0.02 -0.06 0.34 -0.75 4.32 3.87 1xnqK1 LYS 71 HB2 -0.05 0.16 -0.01 -0.04 1.87 1.93 1xnqK1 LYS 71 HB3 -0.03 -0.06 -0.00 -0.04 1.79 1.66 1xnqK1 LYS 71 HG2 -0.05 -0.05 0.06 -0.04 1.46 1.38 1xnqK1 LYS 71 HG3 -0.07 0.02 0.05 -0.04 1.46 1.42 1xnqK1 LYS 71 HD2 -0.17 0.03 -0.12 -0.04 1.69 1.39 1xnqK1 LYS 71 HD3 -0.16 -0.03 0.03 -0.04 1.68 1.47 1xnqK1 LYS 71 HE2 -0.14 -0.01 0.02 -0.04 2.99 2.82 1xnqK1 LYS 71 HE3 -0.15 -0.05 -0.01 -0.04 2.99 2.74 1xnqK1 ALA 72 H 0.00 0.59 -0.53 -0.55 8.40 7.91 1xnqK1 ALA 72 HA 0.01 -0.02 0.63 -0.75 4.34 4.20 1xnqK1 ALA 72 HB3 -0.01 -0.03 0.03 -0.04 1.41 1.36 1xnqK1 MET 73 H 0.03 0.84 0.24 -0.55 8.47 9.04 1xnqK1 MET 73 HA 0.03 0.06 0.38 -0.75 4.52 4.25 1xnqK1 MET 73 HB2 0.02 -0.01 0.18 -0.04 2.15 2.30 1xnqK1 MET 73 HB3 0.02 -0.06 0.02 -0.04 2.03 1.97 1xnqK1 MET 73 HG2 0.01 0.30 -0.35 -0.04 2.63 2.56 1xnqK1 MET 73 HG3 0.01 -0.11 -0.04 -0.04 2.56 2.38 1xnqK1 MET 73 HE3 0.01 -0.03 0.04 -0.04 2.10 2.08 1xnqK1 ALA 74 H 0.06 0.35 -0.18 -0.55 8.40 8.08 1xnqK1 ALA 74 HA 0.02 0.01 0.36 -0.75 4.34 3.97 1xnqK1 ALA 74 HB3 0.05 0.03 0.08 -0.04 1.41 1.53 1xnqK1 TYR 75 H 0.34 0.26 -0.16 -0.55 8.29 8.17 1xnqK1 TYR 75 HA 0.00 0.11 0.37 -0.75 4.56 4.28 1xnqK1 TYR 75 HB2 0.01 0.15 0.13 -0.04 3.06 3.31 1xnqK1 TYR 75 HB3 0.01 -0.23 0.12 -0.04 2.98 2.85 1xnqK1 TYR 75 HD2 0.01 -0.04 0.03 -0.04 7.15 7.11 1xnqK1 TYR 75 HE2 0.01 -0.03 -0.02 -0.04 6.85 6.77 1xnqK1 GLY 76 H 0.08 0.65 -1.11 -0.55 8.43 7.51 1xnqK1 GLY 76 HA2 0.03 0.10 0.37 -0.51 4.01 4.00 1xnqK1 GLY 76 HA3 0.04 -0.04 0.73 -0.51 4.01 4.24 1xnqK1 MET 77 H 0.09 0.31 -0.17 -0.55 8.47 8.15 1xnqK1 MET 77 HA 0.03 -0.31 0.36 -0.75 4.52 3.85 1xnqK1 MET 77 HB2 0.04 0.27 -0.26 -0.04 2.15 2.16 1xnqK1 MET 77 HB3 0.02 -0.02 -0.29 -0.04 2.03 1.70 1xnqK1 MET 77 HG2 0.04 -0.04 -0.06 -0.04 2.63 2.53 1xnqK1 MET 77 HG3 0.00 0.02 -0.12 -0.04 2.56 2.42 1xnqK1 MET 77 HE3 0.01 -0.04 -0.35 -0.04 2.10 1.68 1xnqK1 GLN 78 H 0.02 -0.13 -0.03 -0.55 8.47 7.78 1xnqK1 GLN 78 HA 0.01 0.16 0.81 -0.75 4.36 4.58 1xnqK1 GLN 78 HB2 0.01 0.23 0.19 -0.04 2.15 2.53 1xnqK1 GLN 78 HB3 0.01 -0.07 0.11 -0.04 2.02 2.02 1xnqK1 GLN 78 HG2 0.01 0.05 -0.07 -0.04 2.40 2.36 1xnqK1 GLN 78 HG3 0.02 0.25 -0.24 -0.04 2.39 2.38 1xnqK1 GLN 78 HE21 0.01 -0.08 0.01 -0.04 6.97 6.87 1xnqK1 GLN 78 HE22 0.02 0.12 0.03 -0.04 7.69 7.82 1xnqK1 SER 79 H 0.01 0.05 -0.02 -0.55 8.46 7.95 1xnqK1 SER 79 HA -0.00 0.28 0.95 -0.75 4.49 4.97 1xnqK1 SER 79 HB2 0.00 0.02 0.01 -0.04 3.95 3.94 1xnqK1 SER 79 HB3 0.00 0.01 0.21 -0.04 3.93 4.11 1xnqK1 VAL 80 H -0.01 0.39 0.06 -0.55 8.24 8.14 1xnqK1 VAL 80 HA -0.02 0.42 0.93 -0.75 4.13 4.70 1xnqK1 VAL 80 HB -0.03 -0.07 -0.37 -0.04 2.12 1.61 1xnqK1 VAL 80 HG13 -0.01 -0.01 -0.38 -0.04 0.97 0.54 1xnqK1 VAL 80 HG23 -0.02 -0.00 -0.33 -0.04 0.95 0.56 1xnqK1 ASP 81 H -0.06 0.26 0.32 -0.55 8.40 8.38 1xnqK1 ASP 81 HA -0.05 0.04 0.93 -0.75 4.63 4.80 1xnqK1 ASP 81 HB2 -0.07 -0.00 0.16 -0.04 2.71 2.75 1xnqK1 ASP 81 HB3 -0.08 0.05 -0.02 -0.04 2.70 2.61 1xnqK1 VAL 82 H -0.05 0.32 0.18 -0.55 8.24 8.14 1xnqK1 VAL 82 HA -0.09 0.17 0.58 -0.75 4.13 4.04 1xnqK1 VAL 82 HB -0.04 0.02 0.22 -0.04 2.12 2.28 1xnqK1 VAL 82 HG13 -0.03 -0.04 -0.07 -0.04 0.97 0.79 1xnqK1 VAL 82 HG23 -0.03 0.00 -0.04 -0.04 0.95 0.85 1xnqK1 ILE 83 H -0.13 0.54 0.35 -0.55 8.25 8.46 1xnqK1 ILE 83 HA -0.07 0.20 0.95 -0.75 4.18 4.50 1xnqK1 ILE 83 HB -0.44 -0.10 0.20 -0.04 1.89 1.51 1xnqK1 ILE 83 HG12 -0.15 0.04 -0.13 -0.04 1.49 1.21 1xnqK1 ILE 83 HG13 -0.25 0.10 -0.66 -0.04 1.21 0.36 1xnqK1 ILE 83 HG23 -0.00 0.01 -0.09 -0.04 0.93 0.81 1xnqK1 ILE 83 HD13 -0.55 -0.03 -0.09 -0.04 0.88 0.17 1xnqK1 VAL 84 H -0.02 0.15 0.09 -0.55 8.24 7.91 1xnqK1 VAL 84 HA 0.01 0.14 0.74 -0.75 4.13 4.26 1xnqK1 VAL 84 HB -0.01 0.04 0.01 -0.04 2.12 2.11 1xnqK1 VAL 84 HG13 -0.02 -0.01 0.01 -0.04 0.97 0.92 1xnqK1 VAL 84 HG23 -0.01 -0.04 -0.08 -0.04 0.95 0.77 1xnqK1 ARG 85 H 0.00 0.43 0.41 -0.55 8.46 8.75 1xnqK1 ARG 85 HA 0.01 -0.08 0.80 -0.75 4.34 4.33 1xnqK1 ARG 85 HB2 0.11 0.05 0.14 -0.04 1.90 2.16 1xnqK1 ARG 85 HB3 0.08 -0.02 0.04 -0.04 1.80 1.86 1xnqK1 ARG 85 HG2 0.06 -0.01 -0.32 -0.04 1.67 1.36 1xnqK1 ARG 85 HG3 0.10 0.08 -0.48 -0.04 1.67 1.34 1xnqK1 ARG 85 HD2 0.13 -0.05 -0.07 -0.04 3.22 3.19 1xnqK1 ARG 85 HD3 0.07 -0.02 -0.02 -0.04 3.22 3.22 1xnqK1 GLY 86 H -0.02 0.06 0.22 -0.55 8.43 8.14 1xnqK1 GLY 86 HA2 -0.06 0.04 0.46 -0.51 4.01 3.94 1xnqK1 GLY 86 HA3 -0.15 0.39 0.94 -0.51 4.01 4.69 1xnqK1 THR 87 H -0.08 0.13 0.14 -0.55 8.28 7.93 1xnqK1 THR 87 HA -0.08 0.23 0.92 -0.75 4.39 4.71 1xnqK1 THR 87 HB 0.01 0.01 0.15 -0.04 4.32 4.46 1xnqK1 THR 87 HG23 0.00 0.00 -0.08 -0.04 1.22 1.11 1xnqK1 GLY 88 H -0.26 0.10 -0.30 -0.55 8.43 7.42 1xnqK1 GLY 88 HA2 -1.30 0.02 0.13 -0.51 4.01 2.35 1xnqK1 GLY 88 HA3 -0.43 -0.02 0.05 -0.51 4.01 3.11 1xnqK1 ALA 89 H -0.39 0.14 0.07 -0.55 8.40 7.68 1xnqK1 ALA 89 HA -0.11 0.07 0.58 -0.75 4.34 4.13 1xnqK1 ALA 89 HB3 -0.04 0.04 0.10 -0.04 1.41 1.47 1xnqK1 GLY 90 H -0.04 0.12 0.16 -0.55 8.43 8.13 1xnqK1 GLY 90 HA2 -0.01 -0.08 0.42 -0.51 4.01 3.82 1xnqK1 GLY 90 HA3 -0.03 0.33 0.52 -0.51 4.01 4.32 1xnqK1 ARG 91 H -0.08 0.33 -0.80 -0.55 8.46 7.36 1xnqK1 ARG 91 HA -0.05 0.05 0.23 -0.75 4.34 3.81 1xnqK1 ARG 91 HB2 -0.10 0.16 -0.15 -0.04 1.90 1.77 1xnqK1 ARG 91 HB3 -0.06 -0.02 -0.02 -0.04 1.80 1.65 1xnqK1 ARG 91 HG2 -0.04 -0.08 -0.00 -0.04 1.67 1.50 1xnqK1 ARG 91 HG3 -0.07 0.18 -0.10 -0.04 1.67 1.64 1xnqK1 ARG 91 HD2 -0.03 -0.05 -0.36 -0.04 3.22 2.74 1xnqK1 ARG 91 HD3 -0.03 -0.05 -0.09 -0.04 3.22 3.02 1xnqK1 GLU 92 H -0.03 0.03 -0.30 -0.55 8.60 7.76 1xnqK1 GLU 92 HA -0.01 0.17 0.53 -0.75 4.29 4.23 1xnqK1 GLU 92 HB2 -0.01 -0.05 0.03 -0.04 2.09 2.02 1xnqK1 GLU 92 HB3 -0.00 0.07 -0.04 -0.04 1.99 1.97 1xnqK1 GLU 92 HG2 -0.02 -0.03 -0.04 -0.04 2.34 2.21 1xnqK1 GLU 92 HG3 -0.01 0.06 -0.02 -0.04 2.34 2.33 1xnqK1 GLN 93 H -0.00 -0.00 -0.14 -0.55 8.47 7.78 1xnqK1 GLN 93 HA 0.01 0.08 0.34 -0.75 4.36 4.03 1xnqK1 GLN 93 HB2 0.02 -0.09 0.14 -0.04 2.15 2.18 1xnqK1 GLN 93 HB3 0.03 0.08 -0.05 -0.04 2.02 2.03 1xnqK1 GLN 93 HG2 0.03 -0.04 0.01 -0.04 2.40 2.35 1xnqK1 GLN 93 HG3 0.05 -0.04 -0.06 -0.04 2.39 2.30 1xnqK1 GLN 93 HE21 0.07 0.05 -0.01 -0.04 6.97 7.04 1xnqK1 GLN 93 HE22 0.09 -0.05 -0.04 -0.04 7.69 7.65 1xnqK1 ALA 94 H -0.00 0.42 -0.58 -0.55 8.40 7.69 1xnqK1 ALA 94 HA 0.00 0.11 0.31 -0.75 4.34 4.01 1xnqK1 ALA 94 HB3 0.00 0.02 -0.02 -0.04 1.41 1.37 1xnqK1 ILE 95 H -0.01 0.36 -0.02 -0.55 8.25 8.03 1xnqK1 ILE 95 HA -0.01 -0.02 0.22 -0.75 4.18 3.62 1xnqK1 ILE 95 HB -0.01 0.09 0.10 -0.04 1.89 2.03 1xnqK1 ILE 95 HG12 -0.01 -0.05 0.02 -0.04 1.49 1.41 1xnqK1 ILE 95 HG13 -0.01 0.21 0.14 -0.04 1.21 1.51 1xnqK1 ILE 95 HG23 -0.01 -0.00 -0.15 -0.04 0.93 0.72 1xnqK1 ILE 95 HD13 -0.01 -0.03 -0.04 -0.04 0.88 0.76 1xnqK1 ARG 96 H 0.00 0.41 -0.72 -0.55 8.46 7.60 1xnqK1 ARG 96 HA 0.00 -0.02 0.32 -0.75 4.34 3.89 1xnqK1 ARG 96 HB2 0.01 0.04 0.05 -0.04 1.90 1.96 1xnqK1 ARG 96 HB3 0.01 0.14 0.17 -0.04 1.80 2.09 1xnqK1 ARG 96 HG2 0.02 -0.06 -0.02 -0.04 1.67 1.56 1xnqK1 ARG 96 HG3 0.01 0.02 -0.11 -0.04 1.67 1.56 1xnqK1 ARG 96 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 1xnqK1 ARG 96 HD3 0.01 0.02 -0.02 -0.04 3.22 3.18 1xnqK1 ALA 97 H 0.01 0.55 0.07 -0.55 8.40 8.49 1xnqK1 ALA 97 HA 0.01 -0.02 0.25 -0.75 4.34 3.83 1xnqK1 ALA 97 HB3 0.00 -0.03 0.09 -0.04 1.41 1.43 1xnqK1 LEU 98 H 0.00 0.36 -0.25 -0.55 8.37 7.93 1xnqK1 LEU 98 HA 0.00 -0.03 0.13 -0.75 4.35 3.70 1xnqK1 LEU 98 HB2 -0.00 0.09 -0.07 -0.04 1.64 1.61 1xnqK1 LEU 98 HB3 -0.00 -0.02 -0.18 -0.04 1.64 1.40 1xnqK1 LEU 98 HG 0.00 -0.01 -0.23 -0.04 1.64 1.36 1xnqK1 LEU 98 HD13 -0.00 -0.03 -0.19 -0.04 0.93 0.67 1xnqK1 LEU 98 HD23 0.01 -0.02 -0.16 -0.04 0.89 0.68 1xnqK1 GLN 99 H -0.00 0.43 -0.35 -0.55 8.47 8.01 1xnqK1 GLN 99 HA -0.00 0.01 0.41 -0.75 4.36 4.03 1xnqK1 GLN 99 HB2 0.00 0.15 0.20 -0.04 2.15 2.46 1xnqK1 GLN 99 HB3 -0.00 -0.10 0.04 -0.04 2.02 1.92 1xnqK1 GLN 99 HG2 -0.01 -0.09 0.05 -0.04 2.40 2.31 1xnqK1 GLN 99 HG3 -0.00 0.29 0.13 -0.04 2.39 2.76 1xnqK1 GLN 99 HE21 -0.00 -0.07 -0.04 -0.04 6.97 6.82 1xnqK1 GLN 99 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.64 1xnqK1 ALA 100 H 0.00 0.41 -0.05 -0.55 8.40 8.22 1xnqK1 ALA 100 HA 0.00 0.06 0.64 -0.75 4.34 4.28 1xnqK1 ALA 100 HB3 0.01 -0.04 0.12 -0.04 1.41 1.46 1xnqK1 SER 101 H 0.00 0.53 -0.59 -0.55 8.46 7.86 1xnqK1 SER 101 HA 0.00 0.08 0.72 -0.75 4.49 4.54 1xnqK1 SER 101 HB2 0.00 -0.14 0.09 -0.04 3.95 3.86 1xnqK1 SER 101 HB3 0.00 0.12 -0.32 -0.04 3.93 3.70 1xnqK1 GLY 102 H 0.00 0.15 -0.08 -0.55 8.43 7.96 1xnqK1 GLY 102 HA2 0.00 -0.03 0.36 -0.51 4.01 3.84 1xnqK1 GLY 102 HA3 0.00 0.09 0.57 -0.51 4.01 4.16 1xnqK1 LEU 103 H 0.00 0.47 -0.25 -0.55 8.37 8.05 1xnqK1 LEU 103 HA 0.00 0.09 0.25 -0.75 4.35 3.94 1xnqK1 LEU 103 HB2 0.00 0.13 -0.05 -0.04 1.64 1.68 1xnqK1 LEU 103 HB3 -0.00 -0.12 -0.26 -0.04 1.64 1.22 1xnqK1 LEU 103 HG 0.01 0.09 -0.06 -0.04 1.64 1.64 1xnqK1 LEU 103 HD13 0.00 -0.02 -0.16 -0.04 0.93 0.71 1xnqK1 LEU 103 HD23 0.01 -0.00 -0.41 -0.04 0.89 0.44 1xnqK1 GLN 104 H 0.00 0.54 0.38 -0.55 8.47 8.85 1xnqK1 GLN 104 HA -0.00 0.07 0.59 -0.75 4.36 4.26 1xnqK1 GLN 104 HB2 0.00 0.04 0.21 -0.04 2.15 2.36 1xnqK1 GLN 104 HB3 -0.00 -0.05 0.29 -0.04 2.02 2.22 1xnqK1 GLN 104 HG2 -0.00 -0.03 -0.33 -0.04 2.40 2.00 1xnqK1 GLN 104 HG3 -0.00 0.01 0.01 -0.04 2.39 2.37 1xnqK1 GLN 104 HE21 -0.00 -0.04 0.00 -0.04 6.97 6.90 1xnqK1 GLN 104 HE22 -0.00 0.01 0.01 -0.04 7.69 7.66 1xnqK1 VAL 105 H -0.00 0.22 0.24 -0.55 8.24 8.15 1xnqK1 VAL 105 HA -0.01 0.12 0.65 -0.75 4.13 4.13 1xnqK1 VAL 105 HB -0.01 -0.01 0.20 -0.04 2.12 2.26 1xnqK1 VAL 105 HG13 -0.02 -0.05 -0.14 -0.04 0.97 0.73 1xnqK1 VAL 105 HG23 -0.01 0.07 -0.14 -0.04 0.95 0.83 1xnqK1 LYS 106 H -0.02 0.57 0.33 -0.55 8.42 8.75 1xnqK1 LYS 106 HA -0.01 0.00 0.40 -0.75 4.32 3.96 1xnqK1 LYS 106 HB2 -0.02 0.06 0.04 -0.04 1.87 1.91 1xnqK1 LYS 106 HB3 -0.01 -0.05 -0.01 -0.04 1.79 1.68 1xnqK1 LYS 106 HG2 -0.01 0.07 -0.01 -0.04 1.46 1.47 1xnqK1 LYS 106 HG3 -0.01 -0.01 -0.04 -0.04 1.46 1.36 1xnqK1 LYS 106 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.62 1xnqK1 LYS 106 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.63 1xnqK1 LYS 106 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.91 1xnqK1 LYS 106 HE3 -0.00 -0.00 -0.13 -0.04 2.99 2.81 1xnqK1 SER 107 H -0.02 0.16 0.02 -0.55 8.46 8.07 1xnqK1 SER 107 HA -0.02 0.09 0.41 -0.75 4.49 4.22 1xnqK1 SER 107 HB2 -0.02 -0.00 0.15 -0.04 3.95 4.03 1xnqK1 SER 107 HB3 -0.02 0.12 -0.35 -0.04 3.93 3.65 1xnqK1 ILE 108 H -0.02 0.26 0.21 -0.55 8.25 8.15 1xnqK1 ILE 108 HA -0.03 0.24 0.87 -0.75 4.18 4.50 1xnqK1 ILE 108 HB -0.01 -0.00 0.04 -0.04 1.89 1.87 1xnqK1 ILE 108 HG12 -0.02 0.07 -0.18 -0.04 1.49 1.31 1xnqK1 ILE 108 HG13 -0.02 -0.03 -0.28 -0.04 1.21 0.85 1xnqK1 ILE 108 HG23 -0.02 -0.03 -0.07 -0.04 0.93 0.78 1xnqK1 ILE 108 HD13 -0.01 0.00 -0.07 -0.04 0.88 0.76 1xnqK1 VAL 109 H -0.03 0.15 0.06 -0.55 8.24 7.87 1xnqK1 VAL 109 HA -0.01 0.08 0.73 -0.75 4.13 4.18 1xnqK1 VAL 109 HB -0.04 0.03 0.06 -0.04 2.12 2.13 1xnqK1 VAL 109 HG13 -0.01 0.01 -0.19 -0.04 0.97 0.74 1xnqK1 VAL 109 HG23 -0.02 -0.02 -0.30 -0.04 0.95 0.57 1xnqK1 ASP 110 H -0.01 0.13 0.14 -0.55 8.40 8.12 1xnqK1 ASP 110 HA -0.00 0.05 0.63 -0.75 4.63 4.55 1xnqK1 ASP 110 HB2 -0.00 -0.02 0.11 -0.04 2.71 2.76 1xnqK1 ASP 110 HB3 0.00 0.04 0.15 -0.04 2.70 2.84 1xnqK1 ASP 111 H 0.01 0.52 0.37 -0.55 8.40 8.76 1xnqK1 ASP 111 HA 0.02 0.15 0.65 -0.75 4.63 4.70 1xnqK1 ASP 111 HB2 0.03 0.05 -0.20 -0.04 2.71 2.54 1xnqK1 ASP 111 HB3 0.06 0.04 0.01 -0.04 2.70 2.76 1xnqK1 THR 112 H 0.01 -0.01 0.14 -0.55 8.28 7.88 1xnqK1 THR 112 HA 0.02 0.00 0.55 -0.75 4.39 4.20 1xnqK1 THR 112 HB 0.01 0.07 0.12 -0.04 4.32 4.48 1xnqK1 THR 112 HG23 -0.01 0.08 0.05 -0.04 1.22 1.31 1xnqK1 PRO 113 HA 0.00 0.10 0.51 -0.51 4.44 4.54 1xnqK1 PRO 113 HB2 -0.02 -0.02 0.01 -0.04 2.28 2.21 1xnqK1 PRO 113 HB3 -0.01 0.07 0.14 -0.04 2.02 2.18 1xnqK1 PRO 113 HG2 -0.01 -0.02 0.05 -0.04 2.03 2.02 1xnqK1 PRO 113 HG3 -0.00 0.02 0.08 -0.04 2.03 2.09 1xnqK1 PRO 113 HD2 0.01 -0.07 0.27 -0.04 3.68 3.85 1xnqK1 PRO 113 HD3 0.02 0.21 0.28 -0.04 3.65 4.12 1xnqK1 VAL 114 H -0.01 0.24 0.15 -0.55 8.24 8.07 1xnqK1 VAL 114 HA 0.00 0.12 0.68 -0.75 4.13 4.18 1xnqK1 VAL 114 HB 0.03 0.07 -0.13 -0.04 2.12 2.05 1xnqK1 VAL 114 HG13 0.09 -0.01 -0.02 -0.04 0.97 0.99 1xnqK1 VAL 114 HG23 0.06 0.02 -0.06 -0.04 0.95 0.93 1xnqK1 PRO 115 HA -0.10 0.12 0.60 -0.51 4.44 4.55 1xnqK1 PRO 115 HB2 0.00 -0.15 0.04 -0.04 2.28 2.13 1xnqK1 PRO 115 HB3 -0.03 0.06 0.10 -0.04 2.02 2.12 1xnqK1 PRO 115 HG2 0.03 0.00 0.14 -0.04 2.03 2.15 1xnqK1 PRO 115 HG3 -0.00 0.09 0.11 -0.04 2.03 2.19 1xnqK1 PRO 115 HD2 0.02 0.15 0.24 -0.04 3.68 4.05 1xnqK1 PRO 115 HD3 -0.01 0.14 0.14 -0.04 3.65 3.88 1xnqK1 HIS 116 H -0.04 0.18 0.03 -0.55 8.41 8.03 1xnqK1 HIS 116 HA 0.00 0.16 0.61 -0.75 4.63 4.64 1xnqK1 HIS 116 HB2 -0.00 -0.01 0.14 -0.04 3.26 3.36 1xnqK1 HIS 116 HB3 0.00 0.03 0.18 -0.04 3.20 3.37 1xnqK1 HIS 116 HD2 0.00 -0.01 0.03 -0.04 6.97 6.94 1xnqK1 HIS 116 HE1 0.00 0.02 -0.04 -0.04 7.75 7.69 1xnqK1 ASN 117 H 0.08 0.28 -1.06 -0.55 8.53 7.28 1xnqK1 ASN 117 HA 0.03 0.00 0.22 -0.75 4.76 4.26 1xnqK1 ASN 117 HB2 0.04 0.22 0.09 -0.04 2.88 3.18 1xnqK1 ASN 117 HB3 0.03 0.01 0.07 -0.04 2.79 2.85 1xnqK1 ASN 117 HD21 0.02 -0.01 -0.05 -0.04 7.03 6.95 1xnqK1 ASN 117 HD22 0.02 0.00 -0.04 -0.04 7.74 7.68 1xnqK1 GLY 118 H 0.01 0.03 -0.03 -0.55 8.43 7.90 1xnqK1 GLY 118 HA2 0.01 0.28 0.88 -0.51 4.01 4.67 1xnqK1 GLY 118 HA3 -0.00 -0.06 0.28 -0.51 4.01 3.72 1xnqK1 CYS 119 H -0.00 0.05 0.11 -0.55 8.50 8.11 1xnqK1 CYS 119 HA 0.01 0.20 0.82 -0.75 4.58 4.85 1xnqK1 CYS 119 HB2 -0.00 -0.03 0.02 -0.04 2.97 2.91 1xnqK1 CYS 119 HB3 0.00 0.08 -0.03 -0.04 2.97 2.99 1xnqK1 ARG 120 H 0.01 0.10 0.12 -0.55 8.46 8.15 1xnqK1 ARG 120 HA 0.02 0.11 0.40 -0.75 4.34 4.12 1xnqK1 ARG 120 HB2 0.02 0.01 0.09 -0.04 1.90 1.98 1xnqK1 ARG 120 HB3 0.02 -0.08 0.16 -0.04 1.80 1.86 1xnqK1 ARG 120 HG2 0.03 0.03 -0.24 -0.04 1.67 1.45 1xnqK1 ARG 120 HG3 0.03 0.08 -0.08 -0.04 1.67 1.65 1xnqK1 ARG 120 HD2 0.01 -0.04 -0.00 -0.04 3.22 3.15 1xnqK1 ARG 120 HD3 0.02 -0.06 -0.04 -0.04 3.22 3.10 1xnqK1 PRO 121 HA 0.05 0.01 0.40 -0.51 4.44 4.39 1xnqK1 PRO 121 HB2 0.16 -0.00 -0.13 -0.04 2.28 2.27 1xnqK1 PRO 121 HB3 0.06 0.03 0.08 -0.04 2.02 2.15 1xnqK1 PRO 121 HG2 0.07 -0.09 -0.12 -0.04 2.03 1.85 1xnqK1 PRO 121 HG3 0.06 0.16 0.02 -0.04 2.03 2.23 1xnqK1 PRO 121 HD2 0.03 0.02 0.20 -0.04 3.68 3.89 1xnqK1 PRO 121 HD3 0.03 0.23 0.22 -0.04 3.65 4.09 1xnqK1 LYS 122 H 0.18 0.07 0.12 -0.55 8.42 8.23 1xnqK1 LYS 122 HA 0.06 0.15 0.47 -0.75 4.32 4.25 1xnqK1 LYS 122 HB2 0.21 -0.10 -0.00 -0.04 1.87 1.94 1xnqK1 LYS 122 HB3 0.08 -0.01 0.12 -0.04 1.79 1.94 1xnqK1 LYS 122 HG2 0.09 0.09 0.05 -0.04 1.46 1.64 1xnqK1 LYS 122 HG3 0.18 0.00 0.10 -0.04 1.46 1.70 1xnqK1 LYS 122 HD2 0.11 0.04 0.02 -0.04 1.69 1.82 1xnqK1 LYS 122 HD3 0.23 -0.03 0.01 -0.04 1.68 1.86 1xnqK1 LYS 122 HE2 0.06 -0.07 0.04 -0.04 2.99 2.98 1xnqK1 LYS 122 HE3 0.06 0.04 0.03 -0.04 2.99 3.08 1xnqK1 LYS 123 H 0.02 0.18 0.14 -0.55 8.42 8.20 1xnqK1 LYS 123 HA 0.00 0.08 0.36 -0.75 4.32 4.01 1xnqK1 LYS 123 HB2 -0.01 0.07 0.14 -0.04 1.87 2.03 1xnqK1 LYS 123 HB3 -0.02 -0.05 0.15 -0.04 1.79 1.83 1xnqK1 LYS 123 HG2 -0.05 0.03 -0.26 -0.04 1.46 1.14 1xnqK1 LYS 123 HG3 -0.02 -0.01 0.00 -0.04 1.46 1.39 1xnqK1 LYS 123 HD2 -0.02 0.02 0.01 -0.04 1.69 1.67 1xnqK1 LYS 123 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 1xnqK1 LYS 123 HE2 -0.04 0.00 -0.05 -0.04 2.99 2.86 1xnqK1 LYS 123 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.91 1xnqK1 LYS 124 H -0.09 0.06 -0.17 -0.55 8.42 7.66 1xnqK1 LYS 124 HA -0.23 0.06 0.29 -0.75 4.32 3.69 1xnqK1 LYS 124 HB2 -0.26 0.01 0.07 -0.04 1.87 1.64 1xnqK1 LYS 124 HB3 -0.33 -0.08 0.01 -0.04 1.79 1.36 1xnqK1 LYS 124 HG2 -2.36 0.04 -0.35 -0.04 1.46 -1.25 1xnqK1 LYS 124 HG3 -0.69 0.03 -0.01 -0.04 1.46 0.75 1xnqK1 LYS 124 HD2 -0.43 0.00 -0.04 -0.04 1.69 1.17 1xnqK1 LYS 124 HD3 -0.26 0.00 -0.01 -0.04 1.68 1.37 1xnqK1 LYS 124 HE2 -0.09 -0.02 -0.01 -0.04 2.99 2.83 1xnqK1 LYS 124 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.91 1xnqK1 PHE 125 H 0.01 0.38 -0.69 -0.55 8.34 7.48 1xnqK1 PHE 125 HA -0.01 0.24 1.01 -0.75 4.62 5.10 1xnqK1 PHE 125 HB2 0.00 -0.07 0.04 -0.04 3.15 3.07 1xnqK1 PHE 125 HB3 -0.00 0.03 0.16 -0.04 3.06 3.21 1xnqK1 PHE 125 HD2 -0.01 -0.01 -0.01 -0.04 7.28 7.21 1xnqK1 PHE 125 HE2 -0.01 -0.02 -0.03 -0.04 7.38 7.27 1xnqK1 PHE 125 HZ 0.01 -0.03 -0.03 -0.04 7.32 7.22 1xnqK1 ARG 126 H 0.03 0.40 -0.09 -0.55 8.46 8.25 1xnqK1 ARG 126 HA 0.06 0.13 0.49 -0.75 4.34 4.26 1xnqK1 ARG 126 HB2 0.01 0.06 0.21 -0.04 1.90 2.14 1xnqK1 ARG 126 HB3 0.02 -0.10 0.11 -0.04 1.80 1.78 1xnqK1 ARG 126 HG2 0.04 0.05 -0.12 -0.04 1.67 1.60 1xnqK1 ARG 126 HG3 0.03 -0.00 -0.38 -0.04 1.67 1.28 1xnqK1 ARG 126 HD2 0.02 0.03 -0.07 -0.04 3.22 3.16 1xnqK1 ARG 126 HD3 0.01 -0.07 -0.03 -0.04 3.22 3.09 1xnqK1 LYS 127 H 0.00 0.11 0.05 -0.55 8.42 8.04 1xnqK1 LYS 127 HA -0.00 -0.03 0.28 -0.75 4.32 3.82 1xnqK1 LYS 127 HB2 -0.01 0.13 -0.45 -0.04 1.87 1.50 1xnqK1 LYS 127 HB3 -0.01 -0.00 0.08 -0.04 1.79 1.81 1xnqK1 LYS 127 HG2 -0.02 -0.04 0.01 -0.04 1.46 1.37 1xnqK1 LYS 127 HG3 -0.04 0.04 -0.06 -0.04 1.46 1.36 1xnqK1 LYS 127 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 1xnqK1 LYS 127 HD3 -0.02 0.01 0.03 -0.04 1.68 1.66 1xnqK1 LYS 127 HE2 -0.01 -0.01 0.04 -0.04 2.99 2.97 1xnqK1 LYS 127 HE3 -0.01 0.02 0.14 -0.04 2.99 3.11 1xnqK1 ALA 128 H 0.02 0.05 -1.55 -0.55 8.40 6.38 1xnqK1 ALA 128 HA 0.01 0.08 0.86 -0.75 4.34 4.53 1xnqK1 ALA 128 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 1xnqK1 SER 129 H 0.01 0.17 -0.13 -0.55 8.46 7.97 1xnqK1 SER 129 HA 0.01 0.17 0.41 -0.75 4.49 4.33 1xnqK1 SER 129 HB2 0.01 0.03 0.03 -0.04 3.95 3.98 1xnqK1 SER 129 HB3 0.01 -0.02 -0.04 -0.04 3.93 3.83