============================================================================= 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 -29.464 156.893 78.138 -99.200 -91.000 HIS 12 0.900 -33.279 148.362 81.839 -99.200 -91.000 TYR 15 0.840 -36.987 138.824 78.098 -99.200 -91.000 TRP 32 1.040 -38.247 158.632 86.286 -99.200 -91.000 TRP6 32 1.020 -39.815 157.010 86.989 -99.200 -91.000 TYR 40 0.840 -52.101 148.684 81.157 -99.200 -91.000 TYR 49 0.840 -52.018 150.103 75.203 -99.200 -91.000 TYR 65 0.840 -38.679 169.486 83.128 -99.200 -91.000 HIS 106 0.900 -16.450 141.392 75.719 -99.200 -91.000 PHE 115 1.000 -32.003 135.411 83.252 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3knnK1 LYS 11 HA -0.07 -0.04 0.20 -0.75 4.32 3.65 3knnK1 LYS 11 HB2 0.04 -0.04 0.03 -0.04 1.87 1.85 3knnK1 LYS 11 HB3 0.00 -0.03 -0.02 -0.04 1.79 1.70 3knnK1 LYS 11 HG2 -0.02 -0.00 0.05 -0.04 1.46 1.45 3knnK1 LYS 11 HG3 0.01 0.01 0.05 -0.04 1.46 1.48 3knnK1 LYS 11 HD2 0.02 -0.01 0.01 -0.04 1.69 1.66 3knnK1 LYS 11 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 3knnK1 LYS 11 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.96 3knnK1 LYS 11 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 3knnK1 ARG 12 H 0.15 0.17 0.12 -0.55 8.46 8.35 3knnK1 ARG 12 HA 0.04 0.12 0.79 -0.75 4.34 4.54 3knnK1 ARG 12 HB2 0.07 -0.04 0.03 -0.04 1.90 1.91 3knnK1 ARG 12 HB3 0.12 0.03 0.04 -0.04 1.80 1.95 3knnK1 ARG 12 HG2 0.06 0.01 -0.05 -0.04 1.67 1.66 3knnK1 ARG 12 HG3 0.04 -0.01 0.09 -0.04 1.67 1.75 3knnK1 ARG 12 HD2 0.04 -0.02 -0.01 -0.04 3.22 3.19 3knnK1 ARG 12 HD3 0.05 0.01 -0.04 -0.04 3.22 3.20 3knnK1 GLN 13 H 0.06 0.12 0.14 -0.55 8.47 8.24 3knnK1 GLN 13 HA 0.14 0.21 0.72 -0.75 4.36 4.68 3knnK1 GLN 13 HB2 0.03 -0.16 0.06 -0.04 2.15 2.04 3knnK1 GLN 13 HB3 0.05 0.09 -0.01 -0.04 2.02 2.11 3knnK1 GLN 13 HG2 0.09 0.01 0.20 -0.04 2.40 2.67 3knnK1 GLN 13 HG3 -0.01 -0.03 -0.55 -0.04 2.39 1.77 3knnK1 GLN 13 HE21 -0.06 -0.09 0.00 -0.04 6.97 6.79 3knnK1 GLN 13 HE22 -0.14 0.02 -0.02 -0.04 7.69 7.51 3knnK1 VAL 14 H 0.07 0.41 0.13 -0.55 8.24 8.30 3knnK1 VAL 14 HA 0.03 0.02 0.79 -0.75 4.13 4.22 3knnK1 VAL 14 HB 0.02 -0.05 0.05 -0.04 2.12 2.10 3knnK1 VAL 14 HG13 0.03 -0.03 -0.16 -0.04 0.97 0.77 3knnK1 VAL 14 HG23 0.03 -0.00 -0.01 -0.04 0.95 0.93 3knnK1 ALA 15 H 0.02 0.05 0.17 -0.55 8.40 8.10 3knnK1 ALA 15 HA 0.02 0.37 0.62 -0.75 4.34 4.59 3knnK1 ALA 15 HB3 0.01 -0.03 0.12 -0.04 1.41 1.47 3knnK1 SER 16 H 0.01 0.05 0.02 -0.55 8.46 7.99 3knnK1 SER 16 HA 0.01 0.16 0.80 -0.75 4.49 4.70 3knnK1 SER 16 HB2 0.01 -0.07 0.15 -0.04 3.95 4.00 3knnK1 SER 16 HB3 0.01 -0.02 0.21 -0.04 3.93 4.08 3knnK1 GLY 17 H 0.00 0.55 0.37 -0.55 8.43 8.81 3knnK1 GLY 17 HA2 0.01 0.04 0.83 -0.51 4.01 4.38 3knnK1 GLY 17 HA3 0.01 0.16 0.38 -0.51 4.01 4.05 3knnK1 ARG 18 H 0.03 0.42 0.12 -0.55 8.46 8.48 3knnK1 ARG 18 HA -0.04 0.13 0.83 -0.75 4.34 4.51 3knnK1 ARG 18 HB2 0.04 0.17 -0.17 -0.04 1.90 1.90 3knnK1 ARG 18 HB3 0.13 -0.17 -0.03 -0.04 1.80 1.69 3knnK1 ARG 18 HG2 -0.43 -0.04 -0.07 -0.04 1.67 1.09 3knnK1 ARG 18 HG3 -0.22 0.20 0.13 -0.04 1.67 1.73 3knnK1 ARG 18 HD2 -0.12 -0.00 -0.07 -0.04 3.22 2.99 3knnK1 ARG 18 HD3 -0.04 0.02 -0.06 -0.04 3.22 3.10 3knnK1 ALA 19 H -0.17 0.50 0.04 -0.55 8.40 8.23 3knnK1 ALA 19 HA 0.06 0.16 0.79 -0.75 4.34 4.60 3knnK1 ALA 19 HB3 -0.02 0.01 -0.20 -0.04 1.41 1.17 3knnK1 TYR 20 H 0.28 0.72 0.26 -0.55 8.29 8.99 3knnK1 TYR 20 HA 0.02 0.33 1.09 -0.75 4.56 5.24 3knnK1 TYR 20 HB2 0.02 -0.00 0.24 -0.04 3.06 3.27 3knnK1 TYR 20 HB3 0.02 0.00 0.04 -0.04 2.98 3.00 3knnK1 TYR 20 HD2 0.01 0.09 -0.01 -0.04 7.15 7.19 3knnK1 TYR 20 HE2 -0.00 -0.05 -0.07 -0.04 6.85 6.69 3knnK1 ILE 21 H 0.08 0.88 0.46 -0.55 8.25 9.12 3knnK1 ILE 21 HA 0.09 0.17 1.03 -0.75 4.18 4.71 3knnK1 ILE 21 HB 0.02 -0.09 0.22 -0.04 1.89 2.00 3knnK1 ILE 21 HG12 0.01 -0.02 -0.15 -0.04 1.49 1.29 3knnK1 ILE 21 HG13 0.04 0.03 -0.13 -0.04 1.21 1.11 3knnK1 ILE 21 HG23 0.01 0.01 -0.12 -0.04 0.93 0.79 3knnK1 ILE 21 HD13 0.01 -0.05 -0.41 -0.04 0.88 0.39 3knnK1 HIS 22 H 0.15 0.70 0.25 -0.55 8.41 8.97 3knnK1 HIS 22 HA 0.01 0.21 1.02 -0.75 4.63 5.11 3knnK1 HIS 22 HB2 -0.00 -0.01 0.09 -0.04 3.26 3.30 3knnK1 HIS 22 HB3 -0.01 0.01 0.32 -0.04 3.20 3.47 3knnK1 HIS 22 HD2 -0.03 -0.15 -0.12 -0.04 6.97 6.63 3knnK1 HIS 22 HE1 -0.03 -0.02 -0.03 -0.04 7.75 7.62 3knnK1 ALA 23 H -0.20 0.62 0.30 -0.55 8.40 8.58 3knnK1 ALA 23 HA -0.06 0.05 1.16 -0.75 4.34 4.74 3knnK1 ALA 23 HB3 -0.08 0.01 -0.01 -0.04 1.41 1.29 3knnK1 SER 24 H -0.08 0.43 0.31 -0.55 8.46 8.57 3knnK1 SER 24 HA -0.31 0.26 0.71 -0.75 4.49 4.41 3knnK1 SER 24 HB2 0.05 -0.06 0.21 -0.04 3.95 4.10 3knnK1 SER 24 HB3 -0.04 0.13 0.01 -0.04 3.93 3.99 3knnK1 TYR 25 H 0.19 0.17 0.18 -0.55 8.29 8.28 3knnK1 TYR 25 HA 0.01 0.14 0.93 -0.75 4.56 4.88 3knnK1 TYR 25 HB2 0.02 0.03 0.03 -0.04 3.06 3.10 3knnK1 TYR 25 HB3 0.01 0.03 0.14 -0.04 2.98 3.11 3knnK1 TYR 25 HD2 0.03 -0.01 0.01 -0.04 7.15 7.13 3knnK1 TYR 25 HE2 0.06 0.03 -0.03 -0.04 6.85 6.86 3knnK1 ASN 26 H 0.11 -0.02 0.02 -0.55 8.53 8.10 3knnK1 ASN 26 HA 0.08 0.24 0.89 -0.75 4.76 5.22 3knnK1 ASN 26 HB2 0.09 -0.01 0.05 -0.04 2.88 2.97 3knnK1 ASN 26 HB3 0.07 0.05 0.06 -0.04 2.79 2.92 3knnK1 ASN 26 HD21 0.11 0.03 -0.02 -0.04 7.03 7.11 3knnK1 ASN 26 HD22 0.13 0.01 0.01 -0.04 7.74 7.84 3knnK1 ASN 27 H 0.05 0.13 -0.07 -0.55 8.53 8.10 3knnK1 ASN 27 HA 0.06 0.23 -0.04 -0.75 4.76 4.25 3knnK1 ASN 27 HB2 0.06 0.16 -0.45 -0.04 2.88 2.61 3knnK1 ASN 27 HB3 0.07 0.01 -0.17 -0.04 2.79 2.66 3knnK1 ASN 27 HD21 0.08 -0.32 0.09 -0.04 7.03 6.84 3knnK1 ASN 27 HD22 0.06 0.13 -0.00 -0.04 7.74 7.89 3knnK1 THR 28 H 0.06 0.07 0.14 -0.55 8.28 8.00 3knnK1 THR 28 HA 0.05 0.30 1.11 -0.75 4.39 5.10 3knnK1 THR 28 HB 0.04 -0.06 0.16 -0.04 4.32 4.42 3knnK1 THR 28 HG23 0.03 0.04 -0.23 -0.04 1.22 1.02 3knnK1 ILE 29 H 0.12 0.62 0.28 -0.55 8.25 8.73 3knnK1 ILE 29 HA 0.12 0.09 1.06 -0.75 4.18 4.70 3knnK1 ILE 29 HB 0.01 -0.13 0.02 -0.04 1.89 1.75 3knnK1 ILE 29 HG12 -0.22 -0.03 -0.09 -0.04 1.49 1.11 3knnK1 ILE 29 HG13 -0.02 0.02 -0.35 -0.04 1.21 0.82 3knnK1 ILE 29 HG23 0.06 -0.01 0.15 -0.04 0.93 1.09 3knnK1 ILE 29 HD13 0.08 0.08 -0.15 -0.04 0.88 0.85 3knnK1 VAL 30 H 0.15 0.83 0.49 -0.55 8.24 9.17 3knnK1 VAL 30 HA 0.11 0.30 1.14 -0.75 4.13 4.92 3knnK1 VAL 30 HB 0.08 0.02 -0.06 -0.04 2.12 2.12 3knnK1 VAL 30 HG13 0.06 -0.01 -0.10 -0.04 0.97 0.87 3knnK1 VAL 30 HG23 0.09 -0.04 -0.15 -0.04 0.95 0.80 3knnK1 THR 31 H 0.15 0.61 0.33 -0.55 8.28 8.82 3knnK1 THR 31 HA 0.20 0.15 1.09 -0.75 4.39 5.08 3knnK1 THR 31 HB 0.06 -0.05 -0.26 -0.04 4.32 4.04 3knnK1 THR 31 HG23 0.01 -0.00 0.01 -0.04 1.22 1.19 3knnK1 ILE 32 H 0.10 0.49 0.31 -0.55 8.25 8.60 3knnK1 ILE 32 HA 0.11 0.19 0.97 -0.75 4.18 4.69 3knnK1 ILE 32 HB 0.01 0.08 0.04 -0.04 1.89 1.98 3knnK1 ILE 32 HG12 0.04 -0.02 0.15 -0.04 1.49 1.62 3knnK1 ILE 32 HG13 -0.03 -0.08 0.10 -0.04 1.21 1.17 3knnK1 ILE 32 HG23 0.03 0.02 -0.04 -0.04 0.93 0.90 3knnK1 ILE 32 HD13 -0.02 -0.00 -0.22 -0.04 0.88 0.60 3knnK1 THR 33 H 0.11 0.20 0.13 -0.55 8.28 8.17 3knnK1 THR 33 HA 0.03 0.08 0.90 -0.75 4.39 4.65 3knnK1 THR 33 HB 0.05 -0.09 -0.69 -0.04 4.32 3.54 3knnK1 THR 33 HG23 0.14 0.05 -0.33 -0.04 1.22 1.03 3knnK1 ASP 34 H 0.04 -0.06 0.08 -0.55 8.40 7.92 3knnK1 ASP 34 HA 0.02 0.33 0.80 -0.75 4.63 5.03 3knnK1 ASP 34 HB2 0.02 0.10 0.22 -0.04 2.71 3.02 3knnK1 ASP 34 HB3 0.02 0.15 0.07 -0.04 2.70 2.90 3knnK1 PRO 35 HA 0.02 0.17 0.55 -0.51 4.44 4.68 3knnK1 PRO 35 HB2 0.02 -0.01 0.06 -0.04 2.28 2.31 3knnK1 PRO 35 HB3 0.01 0.03 0.14 -0.04 2.02 2.16 3knnK1 PRO 35 HG2 0.01 -0.01 0.10 -0.04 2.03 2.10 3knnK1 PRO 35 HG3 0.01 0.27 0.05 -0.04 2.03 2.32 3knnK1 PRO 35 HD2 0.02 0.06 0.20 -0.04 3.68 3.92 3knnK1 PRO 35 HD3 0.02 0.24 0.25 -0.04 3.65 4.12 3knnK1 ASP 36 H 0.04 -0.12 -0.50 -0.55 8.40 7.27 3knnK1 ASP 36 HA 0.03 0.27 0.82 -0.75 4.63 4.99 3knnK1 ASP 36 HB2 0.02 -0.07 -0.04 -0.04 2.71 2.57 3knnK1 ASP 36 HB3 0.02 0.05 0.08 -0.04 2.70 2.81 3knnK1 GLY 37 H 0.07 0.20 -0.18 -0.55 8.43 7.98 3knnK1 GLY 37 HA2 0.16 0.03 0.22 -0.51 4.01 3.91 3knnK1 GLY 37 HA3 0.05 0.17 0.50 -0.51 4.01 4.23 3knnK1 ASN 38 H 0.03 -0.14 -0.23 -0.55 8.53 7.64 3knnK1 ASN 38 HA -0.01 0.23 0.60 -0.75 4.76 4.82 3knnK1 ASN 38 HB2 0.02 -0.13 0.09 -0.04 2.88 2.81 3knnK1 ASN 38 HB3 0.01 0.12 -0.05 -0.04 2.79 2.83 3knnK1 ASN 38 HD21 -0.00 -0.00 -0.07 -0.04 7.03 6.91 3knnK1 ASN 38 HD22 -0.00 0.06 -0.04 -0.04 7.74 7.72 3knnK1 PRO 39 HA 0.03 0.02 0.25 -0.51 4.44 4.23 3knnK1 PRO 39 HB2 0.04 0.02 0.07 -0.04 2.28 2.36 3knnK1 PRO 39 HB3 0.07 0.01 -0.07 -0.04 2.02 1.98 3knnK1 PRO 39 HG2 -0.05 -0.00 0.04 -0.04 2.03 1.98 3knnK1 PRO 39 HG3 -0.05 0.04 0.01 -0.04 2.03 1.99 3knnK1 PRO 39 HD2 -0.01 0.06 0.16 -0.04 3.68 3.85 3knnK1 PRO 39 HD3 -0.04 0.55 0.49 -0.04 3.65 4.62 3knnK1 ILE 40 H -0.01 0.51 0.48 -0.55 8.25 8.67 3knnK1 ILE 40 HA -0.13 0.08 0.61 -0.75 4.18 3.98 3knnK1 ILE 40 HB -0.15 0.06 0.09 -0.04 1.89 1.85 3knnK1 ILE 40 HG12 -0.03 -0.19 -0.01 -0.04 1.49 1.23 3knnK1 ILE 40 HG13 -0.06 0.10 -0.17 -0.04 1.21 1.05 3knnK1 ILE 40 HG23 -0.54 0.00 -0.07 -0.04 0.93 0.28 3knnK1 ILE 40 HD13 -0.02 -0.02 -0.15 -0.04 0.88 0.65 3knnK1 THR 41 H -0.02 0.45 0.28 -0.55 8.28 8.44 3knnK1 THR 41 HA -0.04 0.07 0.37 -0.75 4.39 4.03 3knnK1 THR 41 HB -0.27 0.23 -0.12 -0.04 4.32 4.11 3knnK1 THR 41 HG23 -0.12 -0.03 -0.28 -0.04 1.22 0.76 3knnK1 TRP 42 H -0.41 0.29 0.22 -0.55 7.97 7.53 3knnK1 TRP 42 HA -0.02 0.12 0.89 -0.75 4.62 4.86 3knnK1 TRP 42 HB2 -0.02 0.10 0.10 -0.04 3.23 3.36 3knnK1 TRP 42 HB3 -0.03 -0.01 -0.14 -0.04 3.23 3.00 3knnK1 TRP 42 HD1 -0.04 0.01 -0.17 -0.04 7.22 6.98 3knnK1 TRP 42 HE1 -0.02 0.03 -0.06 -0.04 10.20 10.11 3knnK1 TRP 42 HE3 -0.01 0.03 -0.43 -0.04 7.59 7.14 3knnK1 TRP 42 HZ2 -0.01 0.02 -0.05 -0.04 7.44 7.36 3knnK1 TRP 42 HZ3 -0.01 -0.15 -0.13 -0.04 7.13 6.80 3knnK1 TRP 42 HH2 -0.01 -0.02 -0.06 -0.04 7.19 7.06 3knnK1 SER 43 H 0.35 0.88 0.44 -0.55 8.46 9.58 3knnK1 SER 43 HA -0.02 0.07 0.63 -0.75 4.49 4.42 3knnK1 SER 43 HB2 -0.10 0.11 -0.27 -0.04 3.95 3.66 3knnK1 SER 43 HB3 0.03 0.02 -0.05 -0.04 3.93 3.89 3knnK1 SER 44 H 0.17 0.20 0.18 -0.55 8.46 8.46 3knnK1 SER 44 HA 0.13 0.41 0.89 -0.75 4.49 5.18 3knnK1 SER 44 HB2 0.13 -0.19 0.02 -0.04 3.95 3.86 3knnK1 SER 44 HB3 0.20 0.09 -0.07 -0.04 3.93 4.10 3knnK1 GLY 45 H 0.10 0.08 0.11 -0.55 8.43 8.17 3knnK1 GLY 45 HA2 0.08 0.12 0.35 -0.51 4.01 4.05 3knnK1 GLY 45 HA3 0.09 0.01 0.37 -0.51 4.01 3.98 3knnK1 GLY 46 H 0.10 0.05 0.04 -0.55 8.43 8.07 3knnK1 GLY 46 HA2 0.10 0.50 0.50 -0.51 4.01 4.59 3knnK1 GLY 46 HA3 0.09 -0.04 0.33 -0.51 4.01 3.88 3knnK1 VAL 47 H 0.12 -0.13 -0.58 -0.55 8.24 7.09 3knnK1 VAL 47 HA 0.03 0.05 0.35 -0.75 4.13 3.81 3knnK1 VAL 47 HB 0.05 0.13 0.09 -0.04 2.12 2.35 3knnK1 VAL 47 HG13 -0.15 0.03 0.05 -0.04 0.97 0.86 3knnK1 VAL 47 HG23 0.25 -0.02 0.01 -0.04 0.95 1.16 3knnK1 ILE 48 H 0.01 0.39 -0.47 -0.55 8.25 7.63 3knnK1 ILE 48 HA -0.09 0.11 0.67 -0.75 4.18 4.12 3knnK1 ILE 48 HB -0.12 -0.02 0.02 -0.04 1.89 1.73 3knnK1 ILE 48 HG12 -0.01 0.26 0.15 -0.04 1.49 1.84 3knnK1 ILE 48 HG13 -0.08 -0.11 -0.11 -0.04 1.21 0.87 3knnK1 ILE 48 HG23 -0.26 -0.07 0.07 -0.04 0.93 0.62 3knnK1 ILE 48 HD13 -0.07 -0.01 -0.16 -0.04 0.88 0.60 3knnK1 GLY 49 H -0.22 0.09 0.10 -0.55 8.43 7.86 3knnK1 GLY 49 HA2 -0.05 0.13 0.31 -0.51 4.01 3.89 3knnK1 GLY 49 HA3 -0.15 -0.04 0.40 -0.51 4.01 3.71 3knnK1 TYR 50 H 0.03 0.77 -0.57 -0.55 8.29 7.98 3knnK1 TYR 50 HA 0.03 0.16 0.91 -0.75 4.56 4.91 3knnK1 TYR 50 HB2 0.02 0.10 -0.21 -0.04 3.06 2.92 3knnK1 TYR 50 HB3 0.03 -0.17 -0.13 -0.04 2.98 2.67 3knnK1 TYR 50 HD2 0.02 0.09 -0.10 -0.04 7.15 7.12 3knnK1 TYR 50 HE2 0.09 -0.02 -0.06 -0.04 6.85 6.82 3knnK1 LYS 51 H 0.14 0.23 0.20 -0.55 8.42 8.43 3knnK1 LYS 51 HA 0.08 0.12 0.56 -0.75 4.32 4.33 3knnK1 LYS 51 HB2 0.05 -0.05 0.11 -0.04 1.87 1.94 3knnK1 LYS 51 HB3 0.07 0.20 -0.07 -0.04 1.79 1.95 3knnK1 LYS 51 HG2 0.09 -0.02 -0.11 -0.04 1.46 1.37 3knnK1 LYS 51 HG3 0.05 -0.06 -0.14 -0.04 1.46 1.27 3knnK1 LYS 51 HD2 0.04 -0.01 -0.04 -0.04 1.69 1.64 3knnK1 LYS 51 HD3 0.05 0.08 -0.09 -0.04 1.68 1.68 3knnK1 LYS 51 HE2 0.06 0.03 -0.04 -0.04 2.99 3.00 3knnK1 LYS 51 HE3 0.04 -0.05 -0.04 -0.04 2.99 2.90 3knnK1 GLY 52 H 0.04 0.20 0.15 -0.55 8.43 8.27 3knnK1 GLY 52 HA2 0.03 0.10 0.39 -0.51 4.01 4.01 3knnK1 GLY 52 HA3 0.02 0.04 0.56 -0.51 4.01 4.12 3knnK1 SER 53 H -0.00 0.15 0.29 -0.55 8.46 8.36 3knnK1 SER 53 HA 0.02 0.27 0.80 -0.75 4.49 4.83 3knnK1 SER 53 HB2 0.00 0.02 0.05 -0.04 3.95 3.98 3knnK1 SER 53 HB3 0.01 0.05 0.10 -0.04 3.93 4.05 3knnK1 ARG 54 H -0.05 0.23 0.11 -0.55 8.46 8.19 3knnK1 ARG 54 HA -0.12 0.04 0.40 -0.75 4.34 3.91 3knnK1 ARG 54 HB2 -0.34 0.01 -0.02 -0.04 1.90 1.51 3knnK1 ARG 54 HB3 -0.58 0.02 0.10 -0.04 1.80 1.30 3knnK1 ARG 54 HG2 -0.09 -0.18 0.26 -0.04 1.67 1.62 3knnK1 ARG 54 HG3 -0.10 0.13 0.20 -0.04 1.67 1.86 3knnK1 ARG 54 HD2 -0.17 -0.02 0.08 -0.04 3.22 3.07 3knnK1 ARG 54 HD3 -0.09 0.04 0.09 -0.04 3.22 3.21 3knnK1 LYS 55 H 0.02 0.17 -0.68 -0.55 8.42 7.39 3knnK1 LYS 55 HA 0.12 0.02 0.14 -0.75 4.32 3.85 3knnK1 LYS 55 HB2 0.06 0.33 -0.09 -0.04 1.87 2.13 3knnK1 LYS 55 HB3 0.08 -0.21 0.06 -0.04 1.79 1.68 3knnK1 LYS 55 HG2 0.13 0.04 -0.63 -0.04 1.46 0.96 3knnK1 LYS 55 HG3 0.10 -0.08 -0.48 -0.04 1.46 0.97 3knnK1 LYS 55 HD2 0.08 -0.23 0.03 -0.04 1.69 1.52 3knnK1 LYS 55 HD3 0.09 0.20 -0.02 -0.04 1.68 1.90 3knnK1 LYS 55 HE2 0.06 -0.20 -0.07 -0.04 2.99 2.75 3knnK1 LYS 55 HE3 0.06 0.22 0.02 -0.04 2.99 3.24 3knnK1 GLY 56 H 0.03 0.62 -0.70 -0.55 8.43 7.82 3knnK1 GLY 56 HA2 0.04 -0.06 0.23 -0.51 4.01 3.71 3knnK1 GLY 56 HA3 0.05 0.15 0.10 -0.51 4.01 3.80 3knnK1 THR 57 H 0.02 0.30 -0.02 -0.55 8.28 8.03 3knnK1 THR 57 HA 0.04 0.07 0.33 -0.75 4.39 4.08 3knnK1 THR 57 HB 0.09 -0.15 0.07 -0.04 4.32 4.29 3knnK1 THR 57 HG23 0.14 -0.21 0.08 -0.04 1.22 1.18 3knnK1 PRO 58 HA 0.05 0.03 0.51 -0.51 4.44 4.52 3knnK1 PRO 58 HB2 0.06 0.04 -0.01 -0.04 2.28 2.33 3knnK1 PRO 58 HB3 0.04 0.14 -0.20 -0.04 2.02 1.97 3knnK1 PRO 58 HG2 0.09 0.03 0.03 -0.04 2.03 2.14 3knnK1 PRO 58 HG3 0.05 0.11 0.03 -0.04 2.03 2.18 3knnK1 PRO 58 HD2 0.06 0.09 0.22 -0.04 3.68 4.01 3knnK1 PRO 58 HD3 0.05 0.16 0.09 -0.04 3.65 3.91 3knnK1 TYR 59 H 0.20 0.10 -0.21 -0.55 8.29 7.82 3knnK1 TYR 59 HA 0.05 0.16 0.39 -0.75 4.56 4.41 3knnK1 TYR 59 HB2 0.05 0.06 0.06 -0.04 3.06 3.19 3knnK1 TYR 59 HB3 0.08 -0.07 0.08 -0.04 2.98 3.02 3knnK1 TYR 59 HD2 0.15 -0.01 -0.03 -0.04 7.15 7.22 3knnK1 TYR 59 HE2 0.15 0.04 -0.05 -0.04 6.85 6.94 3knnK1 ALA 60 H 0.11 0.12 -0.17 -0.55 8.40 7.91 3knnK1 ALA 60 HA -0.33 0.08 0.41 -0.75 4.34 3.74 3knnK1 ALA 60 HB3 0.23 0.06 -0.06 -0.04 1.41 1.60 3knnK1 ALA 61 H 0.03 0.50 -0.31 -0.55 8.40 8.08 3knnK1 ALA 61 HA 0.02 0.04 0.27 -0.75 4.34 3.92 3knnK1 ALA 61 HB3 0.03 0.05 0.04 -0.04 1.41 1.49 3knnK1 GLN 62 H -0.03 0.13 -1.15 -0.55 8.47 6.89 3knnK1 GLN 62 HA 0.00 0.11 0.40 -0.75 4.36 4.12 3knnK1 GLN 62 HB2 0.03 -0.09 -0.01 -0.04 2.15 2.04 3knnK1 GLN 62 HB3 0.02 0.26 0.20 -0.04 2.02 2.45 3knnK1 GLN 62 HG2 0.00 -0.04 -0.33 -0.04 2.40 1.99 3knnK1 GLN 62 HG3 0.03 0.01 -0.05 -0.04 2.39 2.35 3knnK1 GLN 62 HE21 0.15 -0.05 -0.05 -0.04 6.97 6.98 3knnK1 GLN 62 HE22 0.01 -0.02 -0.20 -0.04 7.69 7.45 3knnK1 LEU 63 H -0.19 0.41 0.15 -0.55 8.37 8.20 3knnK1 LEU 63 HA -0.10 0.03 0.35 -0.75 4.35 3.87 3knnK1 LEU 63 HB2 -0.53 0.04 0.16 -0.04 1.64 1.27 3knnK1 LEU 63 HB3 -0.24 0.02 0.05 -0.04 1.64 1.42 3knnK1 LEU 63 HG -0.16 0.02 0.07 -0.04 1.64 1.54 3knnK1 LEU 63 HD13 -0.44 -0.02 -0.02 -0.04 0.93 0.41 3knnK1 LEU 63 HD23 -0.13 -0.02 0.09 -0.04 0.89 0.80 3knnK1 ALA 64 H -0.05 0.34 -0.82 -0.55 8.40 7.32 3knnK1 ALA 64 HA -0.03 0.07 0.54 -0.75 4.34 4.17 3knnK1 ALA 64 HB3 0.03 0.02 -0.19 -0.04 1.41 1.23 3knnK1 ALA 65 H 0.00 0.32 -0.11 -0.55 8.40 8.07 3knnK1 ALA 65 HA 0.02 -0.03 0.31 -0.75 4.34 3.89 3knnK1 ALA 65 HB3 0.01 0.04 0.18 -0.04 1.41 1.60 3knnK1 LEU 66 H -0.02 0.09 -1.16 -0.55 8.37 6.73 3knnK1 LEU 66 HA -0.01 0.17 0.63 -0.75 4.35 4.39 3knnK1 LEU 66 HB2 -0.03 0.06 0.04 -0.04 1.64 1.66 3knnK1 LEU 66 HB3 -0.02 -0.02 -0.05 -0.04 1.64 1.52 3knnK1 LEU 66 HG -0.01 0.05 -0.17 -0.04 1.64 1.48 3knnK1 LEU 66 HD13 -0.00 -0.02 -0.05 -0.04 0.93 0.81 3knnK1 LEU 66 HD23 0.00 0.04 -0.06 -0.04 0.89 0.82 3knnK1 ASP 67 H -0.04 0.42 0.09 -0.55 8.40 8.33 3knnK1 ASP 67 HA -0.04 -0.01 0.34 -0.75 4.63 4.17 3knnK1 ASP 67 HB2 -0.06 0.01 0.19 -0.04 2.71 2.81 3knnK1 ASP 67 HB3 -0.05 0.02 0.19 -0.04 2.70 2.81 3knnK1 ALA 68 H -0.02 0.55 -0.59 -0.55 8.40 7.80 3knnK1 ALA 68 HA -0.05 0.02 0.28 -0.75 4.34 3.84 3knnK1 ALA 68 HB3 0.02 -0.03 -0.11 -0.04 1.41 1.25 3knnK1 ALA 69 H -0.00 0.31 -0.22 -0.55 8.40 7.95 3knnK1 ALA 69 HA -0.00 -0.06 0.27 -0.75 4.34 3.80 3knnK1 ALA 69 HB3 0.00 0.03 0.12 -0.04 1.41 1.52 3knnK1 LYS 70 H -0.01 0.76 -0.17 -0.55 8.42 8.44 3knnK1 LYS 70 HA -0.00 0.00 0.32 -0.75 4.32 3.89 3knnK1 LYS 70 HB2 -0.01 -0.06 -0.04 -0.04 1.87 1.71 3knnK1 LYS 70 HB3 -0.02 0.14 0.01 -0.04 1.79 1.87 3knnK1 LYS 70 HG2 -0.01 0.00 -0.34 -0.04 1.46 1.07 3knnK1 LYS 70 HG3 -0.01 -0.05 -0.04 -0.04 1.46 1.32 3knnK1 LYS 70 HD2 -0.03 0.08 0.01 -0.04 1.69 1.71 3knnK1 LYS 70 HD3 -0.02 -0.05 -0.03 -0.04 1.68 1.53 3knnK1 LYS 70 HE2 -0.02 -0.04 -0.03 -0.04 2.99 2.86 3knnK1 LYS 70 HE3 -0.03 0.02 -0.10 -0.04 2.99 2.84 3knnK1 LYS 71 H -0.02 0.51 -0.17 -0.55 8.42 8.19 3knnK1 LYS 71 HA 0.02 -0.07 0.40 -0.75 4.32 3.92 3knnK1 LYS 71 HB2 -0.06 0.14 0.13 -0.04 1.87 2.05 3knnK1 LYS 71 HB3 -0.03 -0.08 0.04 -0.04 1.79 1.68 3knnK1 LYS 71 HG2 -0.04 -0.11 0.09 -0.04 1.46 1.35 3knnK1 LYS 71 HG3 -0.06 0.43 0.21 -0.04 1.46 2.00 3knnK1 LYS 71 HD2 -0.15 -0.02 -0.04 -0.04 1.69 1.44 3knnK1 LYS 71 HD3 -0.13 -0.05 0.04 -0.04 1.68 1.49 3knnK1 LYS 71 HE2 -0.12 -0.05 0.03 -0.04 2.99 2.81 3knnK1 LYS 71 HE3 -0.13 -0.01 -0.02 -0.04 2.99 2.79 3knnK1 ALA 72 H -0.01 0.63 -0.27 -0.55 8.40 8.20 3knnK1 ALA 72 HA -0.06 -0.03 0.32 -0.75 4.34 3.82 3knnK1 ALA 72 HB3 -0.01 0.03 0.03 -0.04 1.41 1.42 3knnK1 MET 73 H 0.02 0.58 -0.14 -0.55 8.47 8.39 3knnK1 MET 73 HA 0.04 -0.38 0.62 -0.75 4.52 4.04 3knnK1 MET 73 HB2 0.02 0.16 0.16 -0.04 2.15 2.45 3knnK1 MET 73 HB3 0.02 -0.09 0.12 -0.04 2.03 2.04 3knnK1 MET 73 HG2 0.01 0.11 0.15 -0.04 2.63 2.87 3knnK1 MET 73 HG3 0.01 0.07 0.07 -0.04 2.56 2.67 3knnK1 MET 73 HE3 0.00 0.02 -0.03 -0.04 2.10 2.05 3knnK1 ALA 74 H 0.09 0.37 -0.28 -0.55 8.40 8.04 3knnK1 ALA 74 HA 0.04 -0.03 0.40 -0.75 4.34 4.00 3knnK1 ALA 74 HB3 0.14 0.03 0.13 -0.04 1.41 1.68 3knnK1 TYR 75 H 0.39 0.32 -0.28 -0.55 8.29 8.17 3knnK1 TYR 75 HA -0.00 0.11 0.66 -0.75 4.56 4.58 3knnK1 TYR 75 HB2 0.00 0.03 0.01 -0.04 3.06 3.07 3knnK1 TYR 75 HB3 0.00 0.06 0.29 -0.04 2.98 3.29 3knnK1 TYR 75 HD2 -0.00 0.07 0.05 -0.04 7.15 7.23 3knnK1 TYR 75 HE2 -0.01 -0.05 0.04 -0.04 6.85 6.78 3knnK1 GLY 76 H 0.10 0.42 -0.98 -0.55 8.43 7.42 3knnK1 GLY 76 HA2 0.04 0.08 0.36 -0.51 4.01 3.98 3knnK1 GLY 76 HA3 0.05 -0.08 0.30 -0.51 4.01 3.76 3knnK1 MET 77 H 0.04 0.08 0.10 -0.55 8.47 8.14 3knnK1 MET 77 HA 0.02 0.23 0.91 -0.75 4.52 4.93 3knnK1 MET 77 HB2 0.01 0.20 -0.20 -0.04 2.15 2.13 3knnK1 MET 77 HB3 0.01 -0.05 -0.20 -0.04 2.03 1.74 3knnK1 MET 77 HG2 0.00 -0.08 -0.16 -0.04 2.63 2.35 3knnK1 MET 77 HG3 0.01 -0.04 -0.26 -0.04 2.56 2.23 3knnK1 MET 77 HE3 -0.01 -0.00 -0.03 -0.04 2.10 2.02 3knnK1 GLN 78 H 0.01 0.64 0.34 -0.55 8.47 8.91 3knnK1 GLN 78 HA 0.01 0.20 0.93 -0.75 4.36 4.74 3knnK1 GLN 78 HB2 0.01 -0.08 0.13 -0.04 2.15 2.16 3knnK1 GLN 78 HB3 0.01 -0.04 0.02 -0.04 2.02 1.96 3knnK1 GLN 78 HG2 0.01 0.05 -0.21 -0.04 2.40 2.21 3knnK1 GLN 78 HG3 0.01 -0.06 -0.02 -0.04 2.39 2.28 3knnK1 GLN 78 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 3knnK1 GLN 78 HE22 0.01 -0.04 -0.02 -0.04 7.69 7.59 3knnK1 SER 79 H 0.00 0.20 0.23 -0.55 8.46 8.35 3knnK1 SER 79 HA -0.00 0.22 1.04 -0.75 4.49 5.00 3knnK1 SER 79 HB2 -0.00 0.01 0.14 -0.04 3.95 4.05 3knnK1 SER 79 HB3 -0.00 -0.03 0.01 -0.04 3.93 3.87 3knnK1 VAL 80 H -0.01 0.33 0.26 -0.55 8.24 8.27 3knnK1 VAL 80 HA -0.01 0.34 0.61 -0.75 4.13 4.31 3knnK1 VAL 80 HB -0.02 -0.08 -0.53 -0.04 2.12 1.44 3knnK1 VAL 80 HG13 -0.00 -0.05 -0.48 -0.04 0.97 0.40 3knnK1 VAL 80 HG23 -0.01 -0.01 -0.28 -0.04 0.95 0.61 3knnK1 ASP 81 H -0.04 0.30 0.15 -0.55 8.40 8.27 3knnK1 ASP 81 HA -0.04 0.08 0.50 -0.75 4.63 4.42 3knnK1 ASP 81 HB2 -0.07 -0.04 0.13 -0.04 2.71 2.69 3knnK1 ASP 81 HB3 -0.07 0.05 -0.10 -0.04 2.70 2.55 3knnK1 VAL 82 H -0.05 0.65 0.49 -0.55 8.24 8.79 3knnK1 VAL 82 HA -0.09 0.17 0.58 -0.75 4.13 4.03 3knnK1 VAL 82 HB -0.04 -0.12 0.25 -0.04 2.12 2.17 3knnK1 VAL 82 HG13 -0.03 -0.02 -0.07 -0.04 0.97 0.81 3knnK1 VAL 82 HG23 -0.02 0.01 0.04 -0.04 0.95 0.93 3knnK1 ILE 83 H -0.12 0.57 0.36 -0.55 8.25 8.51 3knnK1 ILE 83 HA -0.09 0.23 0.90 -0.75 4.18 4.47 3knnK1 ILE 83 HB -0.55 -0.07 0.18 -0.04 1.89 1.42 3knnK1 ILE 83 HG12 -0.19 0.02 -0.05 -0.04 1.49 1.23 3knnK1 ILE 83 HG13 -0.37 0.12 -0.51 -0.04 1.21 0.41 3knnK1 ILE 83 HG23 -0.02 -0.01 -0.10 -0.04 0.93 0.76 3knnK1 ILE 83 HD13 -0.62 -0.03 -0.08 -0.04 0.88 0.11 3knnK1 VAL 84 H -0.03 0.44 0.33 -0.55 8.24 8.44 3knnK1 VAL 84 HA 0.02 0.08 1.06 -0.75 4.13 4.53 3knnK1 VAL 84 HB -0.02 0.13 0.06 -0.04 2.12 2.24 3knnK1 VAL 84 HG13 -0.01 -0.02 -0.00 -0.04 0.97 0.90 3knnK1 VAL 84 HG23 -0.01 0.00 -0.02 -0.04 0.95 0.87 3knnK1 ARG 85 H -0.00 0.86 0.50 -0.55 8.46 9.26 3knnK1 ARG 85 HA 0.00 0.51 1.20 -0.75 4.34 5.30 3knnK1 ARG 85 HB2 0.08 -0.06 0.19 -0.04 1.90 2.06 3knnK1 ARG 85 HB3 0.04 -0.09 0.12 -0.04 1.80 1.83 3knnK1 ARG 85 HG2 0.07 0.43 0.10 -0.04 1.67 2.22 3knnK1 ARG 85 HG3 0.12 -0.09 -0.43 -0.04 1.67 1.23 3knnK1 ARG 85 HD2 0.18 -0.04 -0.08 -0.04 3.22 3.24 3knnK1 ARG 85 HD3 0.12 -0.05 -0.03 -0.04 3.22 3.22 3knnK1 GLY 86 H -0.03 0.07 0.13 -0.55 8.43 8.06 3knnK1 GLY 86 HA2 -0.05 -0.11 0.43 -0.51 4.01 3.77 3knnK1 GLY 86 HA3 -0.10 0.04 0.38 -0.51 4.01 3.82 3knnK1 THR 87 H -0.07 -0.02 0.14 -0.55 8.28 7.78 3knnK1 THR 87 HA -0.09 0.02 0.27 -0.75 4.39 3.84 3knnK1 THR 87 HB -0.34 -0.01 -0.04 -0.04 4.32 3.88 3knnK1 THR 87 HG23 -0.01 -0.13 0.09 -0.04 1.22 1.13 3knnK1 GLY 88 H -0.16 0.09 0.07 -0.55 8.43 7.88 3knnK1 GLY 88 HA2 -0.34 0.08 0.13 -0.51 4.01 3.36 3knnK1 GLY 88 HA3 -0.17 0.22 0.49 -0.51 4.01 4.04 3knnK1 ALA 89 H -0.04 0.33 0.14 -0.55 8.40 8.28 3knnK1 ALA 89 HA 0.03 0.07 0.48 -0.75 4.34 4.16 3knnK1 ALA 89 HB3 0.04 0.08 0.07 -0.04 1.41 1.56 3knnK1 GLY 90 H 0.01 0.40 -0.06 -0.55 8.43 8.23 3knnK1 GLY 90 HA2 0.03 -0.00 0.50 -0.51 4.01 4.02 3knnK1 GLY 90 HA3 0.02 0.08 0.29 -0.51 4.01 3.90 3knnK1 ARG 91 H -0.02 0.31 -1.84 -0.55 8.46 6.36 3knnK1 ARG 91 HA -0.04 0.10 0.14 -0.75 4.34 3.79 3knnK1 ARG 91 HB2 -0.05 0.73 0.07 -0.04 1.90 2.61 3knnK1 ARG 91 HB3 -0.02 -0.13 0.02 -0.04 1.80 1.63 3knnK1 ARG 91 HG2 -0.08 0.22 -0.35 -0.04 1.67 1.42 3knnK1 ARG 91 HG3 -0.04 -0.11 -0.12 -0.04 1.67 1.36 3knnK1 ARG 91 HD2 -0.02 -0.04 -0.35 -0.04 3.22 2.76 3knnK1 ARG 91 HD3 -0.04 0.11 -0.10 -0.04 3.22 3.15 3knnK1 GLU 92 H 0.00 0.19 -0.15 -0.55 8.60 8.10 3knnK1 GLU 92 HA -0.00 0.13 0.47 -0.75 4.29 4.13 3knnK1 GLU 92 HB2 0.00 0.05 0.07 -0.04 2.09 2.17 3knnK1 GLU 92 HB3 0.01 -0.03 0.08 -0.04 1.99 2.02 3knnK1 GLU 92 HG2 0.01 0.03 -0.03 -0.04 2.34 2.31 3knnK1 GLU 92 HG3 0.01 -0.05 -0.19 -0.04 2.34 2.07 3knnK1 GLN 93 H 0.02 0.08 -0.14 -0.55 8.47 7.88 3knnK1 GLN 93 HA 0.02 -0.01 0.20 -0.75 4.36 3.82 3knnK1 GLN 93 HB2 0.03 0.08 -0.09 -0.04 2.15 2.12 3knnK1 GLN 93 HB3 0.04 0.02 0.01 -0.04 2.02 2.05 3knnK1 GLN 93 HG2 0.04 -0.11 0.09 -0.04 2.40 2.38 3knnK1 GLN 93 HG3 0.06 0.01 -0.07 -0.04 2.39 2.36 3knnK1 GLN 93 HE21 0.03 0.02 -0.08 -0.04 6.97 6.89 3knnK1 GLN 93 HE22 0.04 0.06 -0.04 -0.04 7.69 7.71 3knnK1 ALA 94 H 0.01 0.44 -0.67 -0.55 8.40 7.64 3knnK1 ALA 94 HA 0.01 0.04 0.39 -0.75 4.34 4.03 3knnK1 ALA 94 HB3 0.01 0.04 -0.00 -0.04 1.41 1.42 3knnK1 ILE 95 H 0.00 0.42 -0.14 -0.55 8.25 7.98 3knnK1 ILE 95 HA -0.00 0.01 0.36 -0.75 4.18 3.80 3knnK1 ILE 95 HB 0.00 0.03 0.26 -0.04 1.89 2.15 3knnK1 ILE 95 HG12 -0.00 0.16 0.16 -0.04 1.49 1.77 3knnK1 ILE 95 HG13 -0.00 -0.06 0.05 -0.04 1.21 1.15 3knnK1 ILE 95 HG23 -0.00 -0.01 -0.08 -0.04 0.93 0.80 3knnK1 ILE 95 HD13 -0.01 -0.02 -0.03 -0.04 0.88 0.78 3knnK1 ARG 96 H 0.01 0.17 -0.03 -0.55 8.46 8.05 3knnK1 ARG 96 HA 0.01 -0.04 0.24 -0.75 4.34 3.79 3knnK1 ARG 96 HB2 0.02 -0.03 -0.05 -0.04 1.90 1.80 3knnK1 ARG 96 HB3 0.01 0.03 -0.06 -0.04 1.80 1.75 3knnK1 ARG 96 HG2 0.01 0.02 -0.00 -0.04 1.67 1.65 3knnK1 ARG 96 HG3 0.01 -0.04 0.03 -0.04 1.67 1.62 3knnK1 ARG 96 HD2 0.01 -0.00 -0.04 -0.04 3.22 3.14 3knnK1 ARG 96 HD3 0.01 -0.03 -0.15 -0.04 3.22 3.00 3knnK1 ALA 97 H 0.01 0.58 -0.49 -0.55 8.40 7.95 3knnK1 ALA 97 HA 0.02 -0.06 0.31 -0.75 4.34 3.85 3knnK1 ALA 97 HB3 0.01 -0.03 0.05 -0.04 1.41 1.39 3knnK1 LEU 98 H 0.01 0.46 0.01 -0.55 8.37 8.29 3knnK1 LEU 98 HA 0.00 -0.02 0.23 -0.75 4.35 3.81 3knnK1 LEU 98 HB2 0.00 0.01 0.23 -0.04 1.64 1.84 3knnK1 LEU 98 HB3 0.00 -0.10 -0.07 -0.04 1.64 1.43 3knnK1 LEU 98 HG 0.01 0.34 0.18 -0.04 1.64 2.13 3knnK1 LEU 98 HD13 0.00 -0.06 -0.09 -0.04 0.93 0.74 3knnK1 LEU 98 HD23 0.01 -0.01 0.03 -0.04 0.89 0.88 3knnK1 GLN 99 H 0.00 0.51 -0.20 -0.55 8.47 8.23 3knnK1 GLN 99 HA -0.00 -0.14 0.27 -0.75 4.36 3.73 3knnK1 GLN 99 HB2 0.01 0.48 0.07 -0.04 2.15 2.66 3knnK1 GLN 99 HB3 0.00 -0.05 -0.01 -0.04 2.02 1.92 3knnK1 GLN 99 HG2 0.00 -0.04 -0.53 -0.04 2.40 1.79 3knnK1 GLN 99 HG3 0.00 -0.09 -0.05 -0.04 2.39 2.21 3knnK1 GLN 99 HE21 -0.00 -0.00 -0.02 -0.04 6.97 6.90 3knnK1 GLN 99 HE22 -0.00 -0.06 -0.05 -0.04 7.69 7.53 3knnK1 ALA 100 H 0.01 0.42 -0.15 -0.55 8.40 8.13 3knnK1 ALA 100 HA 0.00 0.03 0.99 -0.75 4.34 4.61 3knnK1 ALA 100 HB3 0.01 -0.04 0.13 -0.04 1.41 1.47 3knnK1 SER 101 H 0.00 -0.00 0.20 -0.55 8.46 8.11 3knnK1 SER 101 HA 0.01 0.04 0.61 -0.75 4.49 4.40 3knnK1 SER 101 HB2 0.00 -0.18 0.11 -0.04 3.95 3.84 3knnK1 SER 101 HB3 0.01 0.49 -0.10 -0.04 3.93 4.28 3knnK1 GLY 102 H 0.00 0.04 0.17 -0.55 8.43 8.10 3knnK1 GLY 102 HA2 0.00 -0.03 0.31 -0.51 4.01 3.79 3knnK1 GLY 102 HA3 0.00 0.15 0.67 -0.51 4.01 4.32 3knnK1 LEU 103 H 0.00 0.02 0.11 -0.55 8.37 7.95 3knnK1 LEU 103 HA 0.00 0.30 0.67 -0.75 4.35 4.56 3knnK1 LEU 103 HB2 0.00 -0.02 -0.32 -0.04 1.64 1.26 3knnK1 LEU 103 HB3 -0.00 -0.05 -0.27 -0.04 1.64 1.28 3knnK1 LEU 103 HG 0.00 -0.08 -0.19 -0.04 1.64 1.34 3knnK1 LEU 103 HD13 0.00 0.03 -0.28 -0.04 0.93 0.64 3knnK1 LEU 103 HD23 0.00 0.11 -0.15 -0.04 0.89 0.80 3knnK1 GLN 104 H 0.00 0.67 0.27 -0.55 8.47 8.86 3knnK1 GLN 104 HA -0.00 0.15 0.80 -0.75 4.36 4.56 3knnK1 GLN 104 HB2 0.00 0.03 0.04 -0.04 2.15 2.18 3knnK1 GLN 104 HB3 -0.00 -0.06 0.18 -0.04 2.02 2.09 3knnK1 GLN 104 HG2 -0.00 0.01 -0.34 -0.04 2.40 2.03 3knnK1 GLN 104 HG3 -0.00 0.01 -0.03 -0.04 2.39 2.33 3knnK1 GLN 104 HE21 -0.00 -0.02 -0.04 -0.04 6.97 6.87 3knnK1 GLN 104 HE22 -0.00 0.01 -0.04 -0.04 7.69 7.62 3knnK1 VAL 105 H -0.00 0.36 0.13 -0.55 8.24 8.18 3knnK1 VAL 105 HA -0.01 0.21 0.50 -0.75 4.13 4.08 3knnK1 VAL 105 HB -0.01 -0.09 0.07 -0.04 2.12 2.04 3knnK1 VAL 105 HG13 -0.01 0.07 -0.06 -0.04 0.97 0.94 3knnK1 VAL 105 HG23 -0.01 0.01 0.15 -0.04 0.95 1.07 3knnK1 LYS 106 H -0.01 0.26 0.31 -0.55 8.42 8.42 3knnK1 LYS 106 HA -0.01 0.05 0.30 -0.75 4.32 3.90 3knnK1 LYS 106 HB2 -0.01 0.01 0.08 -0.04 1.87 1.91 3knnK1 LYS 106 HB3 -0.02 -0.06 -0.17 -0.04 1.79 1.50 3knnK1 LYS 106 HG2 -0.01 0.00 0.05 -0.04 1.46 1.46 3knnK1 LYS 106 HG3 -0.01 -0.00 0.07 -0.04 1.46 1.48 3knnK1 LYS 106 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.60 3knnK1 LYS 106 HD3 -0.01 0.03 -0.11 -0.04 1.68 1.55 3knnK1 LYS 106 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 3knnK1 LYS 106 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 3knnK1 SER 107 H -0.02 0.07 -0.97 -0.55 8.46 7.00 3knnK1 SER 107 HA -0.02 0.02 0.30 -0.75 4.49 4.04 3knnK1 SER 107 HB2 -0.02 0.21 0.49 -0.04 3.95 4.59 3knnK1 SER 107 HB3 -0.03 -0.09 -0.19 -0.04 3.93 3.58 3knnK1 ILE 108 H -0.02 0.21 0.12 -0.55 8.25 8.01 3knnK1 ILE 108 HA -0.04 0.25 1.09 -0.75 4.18 4.73 3knnK1 ILE 108 HB -0.02 -0.02 0.12 -0.04 1.89 1.94 3knnK1 ILE 108 HG12 -0.02 0.04 -0.04 -0.04 1.49 1.43 3knnK1 ILE 108 HG13 -0.02 -0.10 -0.40 -0.04 1.21 0.65 3knnK1 ILE 108 HG23 -0.02 -0.01 -0.21 -0.04 0.93 0.65 3knnK1 ILE 108 HD13 -0.01 0.00 -0.04 -0.04 0.88 0.79 3knnK1 VAL 109 H -0.05 0.72 0.19 -0.55 8.24 8.55 3knnK1 VAL 109 HA -0.02 0.16 0.97 -0.75 4.13 4.49 3knnK1 VAL 109 HB -0.02 -0.02 -0.04 -0.04 2.12 1.99 3knnK1 VAL 109 HG13 -0.02 -0.01 -0.10 -0.04 0.97 0.80 3knnK1 VAL 109 HG23 -0.07 0.00 0.07 -0.04 0.95 0.92 3knnK1 ASP 110 H -0.01 0.17 0.11 -0.55 8.40 8.13 3knnK1 ASP 110 HA -0.01 0.25 1.16 -0.75 4.63 5.28 3knnK1 ASP 110 HB2 -0.01 -0.00 -0.02 -0.04 2.71 2.64 3knnK1 ASP 110 HB3 -0.00 -0.02 0.19 -0.04 2.70 2.83 3knnK1 ASP 111 H 0.01 0.46 0.17 -0.55 8.40 8.49 3knnK1 ASP 111 HA 0.02 0.11 0.86 -0.75 4.63 4.87 3knnK1 ASP 111 HB2 0.03 -0.03 -0.01 -0.04 2.71 2.66 3knnK1 ASP 111 HB3 0.06 0.01 0.07 -0.04 2.70 2.80 3knnK1 THR 112 H 0.02 0.27 0.23 -0.55 8.28 8.25 3knnK1 THR 112 HA 0.00 0.09 1.05 -0.75 4.39 4.78 3knnK1 THR 112 HB 0.02 0.01 0.14 -0.04 4.32 4.44 3knnK1 THR 112 HG23 -0.00 -0.02 0.08 -0.04 1.22 1.23 3knnK1 PRO 113 HA 0.01 0.15 0.50 -0.51 4.44 4.59 3knnK1 PRO 113 HB2 0.01 0.01 0.19 -0.04 2.28 2.44 3knnK1 PRO 113 HB3 0.02 0.04 0.07 -0.04 2.02 2.11 3knnK1 PRO 113 HG2 0.01 -0.00 0.06 -0.04 2.03 2.06 3knnK1 PRO 113 HG3 0.04 0.05 0.05 -0.04 2.03 2.13 3knnK1 PRO 113 HD2 -0.00 0.02 0.19 -0.04 3.68 3.85 3knnK1 PRO 113 HD3 0.03 0.21 0.10 -0.04 3.65 3.95 3knnK1 VAL 114 H 0.03 0.58 0.07 -0.55 8.24 8.36 3knnK1 VAL 114 HA 0.02 0.15 0.84 -0.75 4.13 4.39 3knnK1 VAL 114 HB 0.04 -0.08 0.01 -0.04 2.12 2.05 3knnK1 VAL 114 HG13 0.04 0.02 0.09 -0.04 0.97 1.09 3knnK1 VAL 114 HG23 0.07 0.01 -0.08 -0.04 0.95 0.91 3knnK1 PRO 115 HA -0.03 0.19 0.57 -0.51 4.44 4.67 3knnK1 PRO 115 HB2 0.02 -0.12 0.06 -0.04 2.28 2.19 3knnK1 PRO 115 HB3 -0.01 0.10 0.06 -0.04 2.02 2.13 3knnK1 PRO 115 HG2 0.04 -0.04 0.01 -0.04 2.03 2.00 3knnK1 PRO 115 HG3 0.01 0.04 0.09 -0.04 2.03 2.13 3knnK1 PRO 115 HD2 0.03 0.09 0.26 -0.04 3.68 4.02 3knnK1 PRO 115 HD3 0.01 0.29 0.22 -0.04 3.65 4.13 3knnK1 HIS 116 H 0.05 0.18 -0.03 -0.55 8.41 8.06 3knnK1 HIS 116 HA 0.00 0.19 0.74 -0.75 4.63 4.81 3knnK1 HIS 116 HB2 0.00 0.01 0.09 -0.04 3.26 3.32 3knnK1 HIS 116 HB3 0.00 0.03 0.20 -0.04 3.20 3.39 3knnK1 HIS 116 HD2 0.00 -0.01 0.01 -0.04 6.97 6.93 3knnK1 HIS 116 HE1 0.00 0.04 -0.07 -0.04 7.75 7.68 3knnK1 ASN 117 H 0.08 0.03 -0.44 -0.55 8.53 7.65 3knnK1 ASN 117 HA 0.03 -0.03 0.27 -0.75 4.76 4.28 3knnK1 ASN 117 HB2 0.04 0.35 0.19 -0.04 2.88 3.42 3knnK1 ASN 117 HB3 0.03 0.02 0.09 -0.04 2.79 2.89 3knnK1 ASN 117 HD21 0.02 -0.01 -0.04 -0.04 7.03 6.95 3knnK1 ASN 117 HD22 0.02 0.02 -0.03 -0.04 7.74 7.71 3knnK1 GLY 118 H 0.01 0.06 -0.01 -0.55 8.43 7.94 3knnK1 GLY 118 HA2 0.01 0.29 0.94 -0.51 4.01 4.73 3knnK1 GLY 118 HA3 -0.00 -0.03 0.28 -0.51 4.01 3.75 3knnK1 CYS 119 H -0.01 0.10 0.10 -0.55 8.50 8.13 3knnK1 CYS 119 HA -0.01 0.17 0.86 -0.75 4.58 4.85 3knnK1 CYS 119 HB2 -0.03 -0.04 0.10 -0.04 2.97 2.97 3knnK1 CYS 119 HB3 -0.02 0.10 -0.05 -0.04 2.97 2.95 3knnK1 ARG 120 H -0.00 0.15 0.12 -0.55 8.46 8.18 3knnK1 ARG 120 HA 0.01 0.04 0.32 -0.75 4.34 3.95 3knnK1 ARG 120 HB2 0.01 -0.01 0.11 -0.04 1.90 1.97 3knnK1 ARG 120 HB3 0.00 -0.06 0.16 -0.04 1.80 1.86 3knnK1 ARG 120 HG2 0.01 0.30 -0.33 -0.04 1.67 1.61 3knnK1 ARG 120 HG3 0.02 -0.02 -0.03 -0.04 1.67 1.59 3knnK1 ARG 120 HD2 0.01 -0.05 0.00 -0.04 3.22 3.14 3knnK1 ARG 120 HD3 0.01 -0.01 -0.06 -0.04 3.22 3.13 3knnK1 PRO 121 HA -0.06 0.01 0.35 -0.51 4.44 4.23 3knnK1 PRO 121 HB2 0.09 0.12 -0.16 -0.04 2.28 2.28 3knnK1 PRO 121 HB3 -0.02 -0.12 0.11 -0.04 2.02 1.95 3knnK1 PRO 121 HG2 0.05 0.05 0.03 -0.04 2.03 2.11 3knnK1 PRO 121 HG3 -0.01 0.03 0.10 -0.04 2.03 2.12 3knnK1 PRO 121 HD2 0.03 0.09 0.09 -0.04 3.68 3.85 3knnK1 PRO 121 HD3 0.01 0.08 0.14 -0.04 3.65 3.84 3knnK1 LYS 122 H -0.03 0.00 0.11 -0.55 8.42 7.94 3knnK1 LYS 122 HA 0.04 0.17 0.45 -0.75 4.32 4.23 3knnK1 LYS 122 HB2 0.05 0.03 0.15 -0.04 1.87 2.05 3knnK1 LYS 122 HB3 0.22 -0.21 0.03 -0.04 1.79 1.79 3knnK1 LYS 122 HG2 0.06 -0.04 0.13 -0.04 1.46 1.57 3knnK1 LYS 122 HG3 0.02 0.10 0.07 -0.04 1.46 1.61 3knnK1 LYS 122 HD2 0.07 0.01 0.04 -0.04 1.69 1.78 3knnK1 LYS 122 HD3 0.13 -0.05 0.05 -0.04 1.68 1.77 3knnK1 LYS 122 HE2 0.04 0.01 0.03 -0.04 2.99 3.03 3knnK1 LYS 122 HE3 0.02 0.05 0.02 -0.04 2.99 3.04 3knnK1 LYS 123 H 0.07 0.14 0.13 -0.55 8.42 8.20 3knnK1 LYS 123 HA 0.05 0.20 0.35 -0.75 4.32 4.17 3knnK1 LYS 123 HB2 0.03 0.04 0.11 -0.04 1.87 2.01 3knnK1 LYS 123 HB3 0.03 -0.06 0.08 -0.04 1.79 1.81 3knnK1 LYS 123 HG2 0.01 0.01 -0.17 -0.04 1.46 1.27 3knnK1 LYS 123 HG3 0.02 0.06 0.04 -0.04 1.46 1.53 3knnK1 LYS 123 HD2 0.01 0.03 -0.02 -0.04 1.69 1.67 3knnK1 LYS 123 HD3 0.01 0.00 0.00 -0.04 1.68 1.66 3knnK1 LYS 123 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.89 3knnK1 LYS 123 HE3 0.00 0.01 -0.07 -0.04 2.99 2.89 3knnK1 LYS 124 H 0.11 0.03 -0.13 -0.55 8.42 7.87 3knnK1 LYS 124 HA -0.05 0.10 0.32 -0.75 4.32 3.94 3knnK1 LYS 124 HB2 0.08 -0.02 0.10 -0.04 1.87 1.99 3knnK1 LYS 124 HB3 0.10 -0.05 0.03 -0.04 1.79 1.83 3knnK1 LYS 124 HG2 -0.39 0.04 -0.08 -0.04 1.46 0.99 3knnK1 LYS 124 HG3 -0.12 0.02 0.03 -0.04 1.46 1.34 3knnK1 LYS 124 HD2 -0.44 -0.00 -0.04 -0.04 1.69 1.17 3knnK1 LYS 124 HD3 -0.16 0.02 -0.01 -0.04 1.68 1.48 3knnK1 LYS 124 HE2 0.04 0.02 0.02 -0.04 2.99 3.02 3knnK1 LYS 124 HE3 0.23 -0.05 0.02 -0.04 2.99 3.14 3knnK1 PHE 125 H 0.58 0.04 -0.34 -0.55 8.34 8.07 3knnK1 PHE 125 HA -0.01 0.11 0.50 -0.75 4.62 4.47 3knnK1 PHE 125 HB2 0.01 0.02 0.03 -0.04 3.15 3.17 3knnK1 PHE 125 HB3 0.01 0.04 0.15 -0.04 3.06 3.22 3knnK1 PHE 125 HD2 0.02 -0.03 0.01 -0.04 7.28 7.23 3knnK1 PHE 125 HE2 0.05 -0.00 0.00 -0.04 7.38 7.39 3knnK1 PHE 125 HZ 0.04 -0.01 -0.00 -0.04 7.32 7.31 3knnK1 ARG 126 H 0.08 0.63 -0.85 -0.55 8.46 7.76 3knnK1 ARG 126 HA 0.06 0.06 0.46 -0.75 4.34 4.17 3knnK1 ARG 126 HB2 0.04 0.32 0.19 -0.04 1.90 2.40 3knnK1 ARG 126 HB3 0.03 -0.05 0.22 -0.04 1.80 1.96 3knnK1 ARG 126 HG2 0.06 0.05 -0.19 -0.04 1.67 1.54 3knnK1 ARG 126 HG3 0.05 -0.18 -0.05 -0.04 1.67 1.44 3knnK1 ARG 126 HD2 0.03 -0.00 -0.09 -0.04 3.22 3.11 3knnK1 ARG 126 HD3 0.02 -0.05 0.01 -0.04 3.22 3.17 3knnK1 LYS 127 H 0.03 0.06 -0.99 -0.55 8.42 6.96 3knnK1 LYS 127 HA -0.01 0.10 0.48 -0.75 4.32 4.13 3knnK1 LYS 127 HB2 -0.02 -0.03 0.09 -0.04 1.87 1.87 3knnK1 LYS 127 HB3 -0.03 -0.04 0.19 -0.04 1.79 1.87 3knnK1 LYS 127 HG2 -0.07 0.31 0.13 -0.04 1.46 1.78 3knnK1 LYS 127 HG3 -0.09 -0.08 0.06 -0.04 1.46 1.31 3knnK1 LYS 127 HD2 -0.06 -0.05 0.02 -0.04 1.69 1.56 3knnK1 LYS 127 HD3 -0.04 -0.03 0.03 -0.04 1.68 1.60 3knnK1 LYS 127 HE2 -0.01 0.05 -0.37 -0.04 2.99 2.61 3knnK1 LYS 127 HE3 -0.03 0.04 -0.11 -0.04 2.99 2.85 3knnK1 ALA 128 H 0.02 0.78 -0.74 -0.55 8.40 7.91 3knnK1 ALA 128 HA 0.01 0.03 0.32 -0.75 4.34 3.95 3knnK1 ALA 128 HB3 0.02 0.03 -0.02 -0.04 1.41 1.40 3knnK1 SER 129 H 0.02 0.12 0.01 -0.55 8.46 8.06 3knnK1 SER 129 HA 0.02 0.07 0.11 -0.75 4.49 3.94 3knnK1 SER 129 HB2 0.01 0.48 0.54 -0.04 3.95 4.94 3knnK1 SER 129 HB3 0.01 -0.05 -0.08 -0.04 3.93 3.77