============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 28 1.000 -35.445 58.386 102.044 -99.200 -91.000 TYR 60 0.840 -28.995 71.355 109.699 -99.200 -91.000 TYR 65 0.840 -47.291 69.288 100.934 -99.200 -91.000 HIS 71 0.900 -51.448 66.224 109.157 -99.200 -91.000 HIS 76 0.900 -44.293 66.987 122.262 -99.200 -91.000 TYR 94 0.840 -34.811 69.889 103.638 -99.200 -91.000 HIS 95 0.900 -42.647 67.197 99.187 -99.200 -91.000 TYR 101 0.840 -38.942 56.426 111.489 -99.200 -91.000 TYR 116 0.840 -49.516 60.406 97.463 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3knnL1 PRO 2 HA -0.00 -0.04 0.13 -0.51 4.44 4.02 3knnL1 PRO 2 HB2 -0.00 -0.01 0.06 -0.04 2.28 2.29 3knnL1 PRO 2 HB3 -0.00 0.03 0.01 -0.04 2.02 2.02 3knnL1 PRO 2 HG2 -0.00 0.02 -0.00 -0.04 2.03 2.00 3knnL1 PRO 2 HG3 -0.00 0.01 0.01 -0.04 2.03 2.01 3knnL1 PRO 2 HD2 -0.00 -0.01 -0.05 -0.04 3.68 3.57 3knnL1 PRO 2 HD3 -0.00 0.01 -0.01 -0.04 3.65 3.61 3knnL1 THR 3 H -0.00 0.13 0.06 -0.55 8.28 7.92 3knnL1 THR 3 HA -0.00 0.01 0.37 -0.75 4.39 4.01 3knnL1 THR 3 HB -0.00 0.07 0.12 -0.04 4.32 4.46 3knnL1 THR 3 HG23 -0.00 0.03 0.03 -0.04 1.22 1.24 3knnL1 ILE 4 H -0.00 0.13 0.13 -0.55 8.25 7.96 3knnL1 ILE 4 HA -0.00 0.12 0.39 -0.75 4.18 3.94 3knnL1 ILE 4 HB -0.00 -0.07 0.17 -0.04 1.89 1.95 3knnL1 ILE 4 HG12 -0.00 -0.02 0.11 -0.04 1.49 1.54 3knnL1 ILE 4 HG13 -0.00 0.04 0.05 -0.04 1.21 1.26 3knnL1 ILE 4 HG23 -0.00 0.02 -0.13 -0.04 0.93 0.78 3knnL1 ILE 4 HD13 -0.00 0.02 0.04 -0.04 0.88 0.90 3knnL1 ASN 5 H -0.00 0.07 -0.13 -0.55 8.53 7.92 3knnL1 ASN 5 HA -0.00 0.05 0.38 -0.75 4.76 4.44 3knnL1 ASN 5 HB2 -0.00 -0.03 0.11 -0.04 2.88 2.91 3knnL1 ASN 5 HB3 -0.00 0.03 0.03 -0.04 2.79 2.81 3knnL1 ASN 5 HD21 0.00 0.03 -0.00 -0.04 7.03 7.02 3knnL1 ASN 5 HD22 0.00 -0.00 -0.00 -0.04 7.74 7.70 3knnL1 GLN 6 H -0.00 0.12 -0.15 -0.55 8.47 7.89 3knnL1 GLN 6 HA 0.00 -0.04 0.33 -0.75 4.36 3.90 3knnL1 GLN 6 HB2 -0.00 0.24 -0.22 -0.04 2.15 2.13 3knnL1 GLN 6 HB3 -0.00 -0.03 -0.01 -0.04 2.02 1.94 3knnL1 GLN 6 HG2 -0.00 -0.02 0.01 -0.04 2.40 2.35 3knnL1 GLN 6 HG3 -0.00 -0.08 -0.00 -0.04 2.39 2.27 3knnL1 GLN 6 HE21 -0.00 0.01 -0.01 -0.04 6.97 6.93 3knnL1 GLN 6 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.64 3knnL1 LEU 7 H -0.00 0.46 -0.31 -0.55 8.37 7.97 3knnL1 LEU 7 HA -0.00 -0.00 0.53 -0.75 4.35 4.12 3knnL1 LEU 7 HB2 -0.00 0.12 0.22 -0.04 1.64 1.94 3knnL1 LEU 7 HB3 -0.00 -0.09 -0.00 -0.04 1.64 1.51 3knnL1 LEU 7 HG -0.00 0.43 -0.03 -0.04 1.64 2.00 3knnL1 LEU 7 HD13 -0.00 -0.05 -0.04 -0.04 0.93 0.80 3knnL1 LEU 7 HD23 -0.00 -0.03 -0.02 -0.04 0.89 0.79 3knnL1 VAL 8 H -0.00 0.52 0.08 -0.55 8.24 8.28 3knnL1 VAL 8 HA 0.00 0.01 0.39 -0.75 4.13 3.78 3knnL1 VAL 8 HB 0.00 0.05 0.18 -0.04 2.12 2.30 3knnL1 VAL 8 HG13 0.00 -0.01 -0.10 -0.04 0.97 0.82 3knnL1 VAL 8 HG23 -0.00 0.00 -0.02 -0.04 0.95 0.89 3knnL1 ARG 9 H 0.00 0.56 -0.01 -0.55 8.46 8.46 3knnL1 ARG 9 HA 0.00 0.00 0.40 -0.75 4.34 3.99 3knnL1 ARG 9 HB2 0.00 0.02 0.10 -0.04 1.90 1.97 3knnL1 ARG 9 HB3 0.00 -0.02 -0.04 -0.04 1.80 1.70 3knnL1 ARG 9 HG2 0.00 -0.01 0.01 -0.04 1.67 1.62 3knnL1 ARG 9 HG3 0.00 0.00 -0.04 -0.04 1.67 1.59 3knnL1 ARG 9 HD2 0.00 0.02 -0.03 -0.04 3.22 3.17 3knnL1 ARG 9 HD3 0.00 -0.04 -0.04 -0.04 3.22 3.11 3knnL1 LYS 10 H 0.00 0.46 -0.13 -0.55 8.42 8.19 3knnL1 LYS 10 HA 0.00 0.12 0.89 -0.75 4.32 4.58 3knnL1 LYS 10 HB2 0.00 0.18 0.19 -0.04 1.87 2.20 3knnL1 LYS 10 HB3 0.00 0.01 -0.05 -0.04 1.79 1.71 3knnL1 LYS 10 HG2 0.00 -0.06 -0.01 -0.04 1.46 1.35 3knnL1 LYS 10 HG3 0.00 -0.02 -0.01 -0.04 1.46 1.39 3knnL1 LYS 10 HD2 0.00 0.07 -0.55 -0.04 1.69 1.16 3knnL1 LYS 10 HD3 0.00 -0.04 -0.08 -0.04 1.68 1.51 3knnL1 LYS 10 HE2 0.00 -0.04 -0.04 -0.04 2.99 2.87 3knnL1 LYS 10 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 3knnL1 GLY 11 H -0.00 0.16 0.25 -0.55 8.43 8.29 3knnL1 GLY 11 HA2 -0.00 0.06 0.39 -0.51 4.01 3.95 3knnL1 GLY 11 HA3 0.00 0.08 0.69 -0.51 4.01 4.27 3knnL1 ARG 12 H -0.00 0.21 0.19 -0.55 8.46 8.31 3knnL1 ARG 12 HA -0.00 0.16 0.88 -0.75 4.34 4.63 3knnL1 ARG 12 HB2 -0.00 -0.03 0.05 -0.04 1.90 1.88 3knnL1 ARG 12 HB3 -0.00 0.00 -0.05 -0.04 1.80 1.71 3knnL1 ARG 12 HG2 -0.00 -0.05 -0.36 -0.04 1.67 1.22 3knnL1 ARG 12 HG3 -0.00 -0.03 -0.07 -0.04 1.67 1.53 3knnL1 ARG 12 HD2 -0.00 -0.04 0.02 -0.04 3.22 3.16 3knnL1 ARG 12 HD3 -0.00 0.28 0.07 -0.04 3.22 3.52 3knnL1 GLU 13 H -0.00 0.16 0.07 -0.55 8.60 8.28 3knnL1 GLU 13 HA 0.00 0.13 0.67 -0.75 4.29 4.34 3knnL1 GLU 13 HB2 0.00 0.02 0.03 -0.04 2.09 2.10 3knnL1 GLU 13 HB3 -0.00 -0.04 0.15 -0.04 1.99 2.06 3knnL1 GLU 13 HG2 0.00 0.07 -0.13 -0.04 2.34 2.23 3knnL1 GLU 13 HG3 0.00 -0.01 -0.04 -0.04 2.34 2.25 3knnL1 LYS 14 H -0.00 0.23 0.17 -0.55 8.42 8.27 3knnL1 LYS 14 HA -0.00 -0.04 0.36 -0.75 4.32 3.88 3knnL1 LYS 14 HB2 -0.00 0.05 0.16 -0.04 1.87 2.04 3knnL1 LYS 14 HB3 -0.00 0.03 0.16 -0.04 1.79 1.94 3knnL1 LYS 14 HG2 -0.00 -0.01 0.01 -0.04 1.46 1.41 3knnL1 LYS 14 HG3 -0.00 0.00 0.01 -0.04 1.46 1.43 3knnL1 LYS 14 HD2 -0.00 0.01 -0.18 -0.04 1.69 1.47 3knnL1 LYS 14 HD3 -0.00 -0.01 -0.32 -0.04 1.68 1.31 3knnL1 LYS 14 HE2 -0.00 0.00 -0.04 -0.04 2.99 2.91 3knnL1 LYS 14 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.93 3knnL1 VAL 15 H -0.00 0.12 0.28 -0.55 8.24 8.09 3knnL1 VAL 15 HA -0.00 0.06 0.32 -0.75 4.13 3.76 3knnL1 VAL 15 HB -0.00 0.02 0.09 -0.04 2.12 2.19 3knnL1 VAL 15 HG13 -0.00 0.01 0.09 -0.04 0.97 1.03 3knnL1 VAL 15 HG23 -0.00 -0.01 -0.02 -0.04 0.95 0.87 3knnL1 ARG 16 H -0.00 -0.03 -0.02 -0.55 8.46 7.85 3knnL1 ARG 16 HA -0.00 -0.06 0.35 -0.75 4.34 3.88 3knnL1 ARG 16 HB2 0.00 0.17 0.23 -0.04 1.90 2.25 3knnL1 ARG 16 HB3 0.00 0.05 0.34 -0.04 1.80 2.15 3knnL1 ARG 16 HG2 0.00 0.02 -0.24 -0.04 1.67 1.42 3knnL1 ARG 16 HG3 0.00 -0.04 0.03 -0.04 1.67 1.62 3knnL1 ARG 16 HD2 0.00 -0.05 -0.09 -0.04 3.22 3.04 3knnL1 ARG 16 HD3 0.00 -0.04 -0.04 -0.04 3.22 3.10 3knnL1 LYS 17 H -0.00 0.13 0.13 -0.55 8.42 8.13 3knnL1 LYS 17 HA -0.00 0.20 0.88 -0.75 4.32 4.65 3knnL1 LYS 17 HB2 -0.01 0.04 -0.07 -0.04 1.87 1.79 3knnL1 LYS 17 HB3 -0.01 0.01 0.01 -0.04 1.79 1.76 3knnL1 LYS 17 HG2 -0.01 -0.04 0.09 -0.04 1.46 1.46 3knnL1 LYS 17 HG3 -0.01 -0.01 0.03 -0.04 1.46 1.44 3knnL1 LYS 17 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.65 3knnL1 LYS 17 HD3 -0.01 -0.00 -0.06 -0.04 1.68 1.56 3knnL1 LYS 17 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 3knnL1 LYS 17 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 3knnL1 LYS 18 H -0.00 0.19 0.11 -0.55 8.42 8.16 3knnL1 LYS 18 HA 0.00 0.11 0.69 -0.75 4.32 4.37 3knnL1 LYS 18 HB2 0.00 -0.01 0.12 -0.04 1.87 1.94 3knnL1 LYS 18 HB3 0.01 0.05 -0.07 -0.04 1.79 1.73 3knnL1 LYS 18 HG2 0.01 0.01 -0.02 -0.04 1.46 1.42 3knnL1 LYS 18 HG3 0.01 0.02 -0.05 -0.04 1.46 1.39 3knnL1 LYS 18 HD2 0.00 -0.05 -0.30 -0.04 1.69 1.30 3knnL1 LYS 18 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 3knnL1 LYS 18 HE2 0.00 0.06 -0.05 -0.04 2.99 2.96 3knnL1 LYS 18 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.89 3knnL1 SER 19 H -0.00 0.19 0.10 -0.55 8.46 8.20 3knnL1 SER 19 HA -0.02 0.00 0.28 -0.75 4.49 4.00 3knnL1 SER 19 HB2 -0.00 0.05 0.12 -0.04 3.95 4.07 3knnL1 SER 19 HB3 0.00 -0.01 0.05 -0.04 3.93 3.93 3knnL1 LYS 20 H -0.03 0.11 0.18 -0.55 8.42 8.13 3knnL1 LYS 20 HA -0.03 0.08 0.37 -0.75 4.32 3.98 3knnL1 LYS 20 HB2 -0.04 -0.03 0.16 -0.04 1.87 1.92 3knnL1 LYS 20 HB3 -0.06 0.01 -0.01 -0.04 1.79 1.68 3knnL1 LYS 20 HG2 -0.04 -0.00 0.13 -0.04 1.46 1.51 3knnL1 LYS 20 HG3 -0.03 0.02 0.10 -0.04 1.46 1.51 3knnL1 LYS 20 HD2 -0.03 -0.01 0.04 -0.04 1.69 1.65 3knnL1 LYS 20 HD3 -0.04 -0.01 0.03 -0.04 1.68 1.61 3knnL1 LYS 20 HE2 -0.03 -0.01 0.02 -0.04 2.99 2.93 3knnL1 LYS 20 HE3 -0.03 -0.00 0.03 -0.04 2.99 2.95 3knnL1 VAL 21 H -0.04 -0.09 -1.15 -0.55 8.24 6.41 3knnL1 VAL 21 HA -0.15 0.23 0.72 -0.75 4.13 4.17 3knnL1 VAL 21 HB -0.11 -0.04 -0.00 -0.04 2.12 1.92 3knnL1 VAL 21 HG13 -0.24 -0.05 -0.11 -0.04 0.97 0.52 3knnL1 VAL 21 HG23 -0.28 0.02 -0.19 -0.04 0.95 0.46 3knnL1 PRO 22 HA 0.01 0.05 0.47 -0.51 4.44 4.47 3knnL1 PRO 22 HB2 0.09 0.02 0.20 -0.04 2.28 2.55 3knnL1 PRO 22 HB3 0.03 -0.00 0.17 -0.04 2.02 2.18 3knnL1 PRO 22 HG2 0.11 0.04 0.05 -0.04 2.03 2.18 3knnL1 PRO 22 HG3 0.05 0.07 0.03 -0.04 2.03 2.14 3knnL1 PRO 22 HD2 0.16 0.08 0.06 -0.04 3.68 3.94 3knnL1 PRO 22 HD3 0.03 0.34 -0.12 -0.04 3.65 3.86 3knnL1 ALA 23 H 0.05 1.11 -0.12 -0.55 8.40 8.90 3knnL1 ALA 23 HA 0.34 -0.04 0.14 -0.75 4.34 4.02 3knnL1 ALA 23 HB3 0.01 0.02 0.01 -0.04 1.41 1.41 3knnL1 LEU 24 H -0.10 0.04 -2.31 -0.55 8.37 5.45 3knnL1 LEU 24 HA -0.23 -0.11 0.33 -0.75 4.35 3.59 3knnL1 LEU 24 HB2 -0.14 0.18 -0.09 -0.04 1.64 1.54 3knnL1 LEU 24 HB3 -0.25 -0.07 0.02 -0.04 1.64 1.30 3knnL1 LEU 24 HG -0.44 -0.16 -0.10 -0.04 1.64 0.90 3knnL1 LEU 24 HD13 -1.06 0.11 0.10 -0.04 0.93 0.03 3knnL1 LEU 24 HD23 -0.26 -0.07 -0.19 -0.04 0.89 0.33 3knnL1 LYS 25 H -0.07 0.09 0.09 -0.55 8.42 7.98 3knnL1 LYS 25 HA -0.01 0.00 0.32 -0.75 4.32 3.87 3knnL1 LYS 25 HB2 -0.02 -0.07 -0.19 -0.04 1.87 1.55 3knnL1 LYS 25 HB3 -0.01 0.11 0.21 -0.04 1.79 2.06 3knnL1 LYS 25 HG2 0.00 -0.01 0.03 -0.04 1.46 1.45 3knnL1 LYS 25 HG3 0.01 -0.01 0.02 -0.04 1.46 1.43 3knnL1 LYS 25 HD2 0.01 0.04 0.01 -0.04 1.69 1.70 3knnL1 LYS 25 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.64 3knnL1 LYS 25 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 3knnL1 LYS 25 HE3 0.01 0.03 0.02 -0.04 2.99 3.00 3knnL1 GLY 26 H -0.02 -0.00 -0.15 -0.55 8.43 7.71 3knnL1 GLY 26 HA2 -0.02 -0.01 0.18 -0.51 4.01 3.65 3knnL1 GLY 26 HA3 -0.01 -0.02 0.30 -0.51 4.01 3.77 3knnL1 ALA 27 H -0.03 0.18 -0.77 -0.55 8.40 7.23 3knnL1 ALA 27 HA -0.01 0.10 0.87 -0.75 4.34 4.54 3knnL1 ALA 27 HB3 0.01 0.07 0.19 -0.04 1.41 1.64 3knnL1 PRO 28 HA -0.29 0.09 0.50 -0.51 4.44 4.22 3knnL1 PRO 28 HB2 -0.29 0.01 0.09 -0.04 2.28 2.04 3knnL1 PRO 28 HB3 -0.10 -0.00 0.11 -0.04 2.02 1.99 3knnL1 PRO 28 HG2 0.19 0.01 -0.04 -0.04 2.03 2.15 3knnL1 PRO 28 HG3 0.08 0.00 0.07 -0.04 2.03 2.14 3knnL1 PRO 28 HD2 0.04 0.08 0.26 -0.04 3.68 4.02 3knnL1 PRO 28 HD3 -0.00 0.19 0.28 -0.04 3.65 4.07 3knnL1 PHE 29 H 0.01 0.13 -0.23 -0.55 8.34 7.69 3knnL1 PHE 29 HA 0.03 0.30 0.47 -0.75 4.62 4.66 3knnL1 PHE 29 HB2 0.01 -0.09 -0.07 -0.04 3.15 2.96 3knnL1 PHE 29 HB3 0.00 -0.21 0.19 -0.04 3.06 3.00 3knnL1 PHE 29 HD2 0.01 0.18 0.03 -0.04 7.28 7.46 3knnL1 PHE 29 HE2 0.00 -0.09 -0.00 -0.04 7.38 7.25 3knnL1 PHE 29 HZ -0.00 -0.07 0.01 -0.04 7.32 7.22 3knnL1 ARG 30 H 0.24 0.17 0.16 -0.55 8.46 8.48 3knnL1 ARG 30 HA 0.11 0.00 0.45 -0.75 4.34 4.15 3knnL1 ARG 30 HB2 0.05 0.60 -0.14 -0.04 1.90 2.36 3knnL1 ARG 30 HB3 0.05 -0.14 -0.15 -0.04 1.80 1.52 3knnL1 ARG 30 HG2 -0.01 -0.15 -0.07 -0.04 1.67 1.40 3knnL1 ARG 30 HG3 0.04 -0.04 0.13 -0.04 1.67 1.75 3knnL1 ARG 30 HD2 -0.04 0.28 0.06 -0.04 3.22 3.48 3knnL1 ARG 30 HD3 -0.02 -0.30 0.05 -0.04 3.22 2.91 3knnL1 ARG 31 H 0.11 0.13 0.21 -0.55 8.46 8.37 3knnL1 ARG 31 HA 0.23 0.35 0.94 -0.75 4.34 5.10 3knnL1 ARG 31 HB2 0.30 -0.01 0.12 -0.04 1.90 2.27 3knnL1 ARG 31 HB3 0.09 -0.05 0.16 -0.04 1.80 1.96 3knnL1 ARG 31 HG2 0.03 0.02 -0.22 -0.04 1.67 1.45 3knnL1 ARG 31 HG3 0.14 0.08 0.14 -0.04 1.67 1.99 3knnL1 ARG 31 HD2 -0.30 -0.02 -0.01 -0.04 3.22 2.85 3knnL1 ARG 31 HD3 -0.40 -0.01 0.00 -0.04 3.22 2.77 3knnL1 GLY 32 H 0.12 0.57 0.39 -0.55 8.43 8.97 3knnL1 GLY 32 HA2 0.04 0.32 0.66 -0.51 4.01 4.51 3knnL1 GLY 32 HA3 0.04 -0.08 0.05 -0.51 4.01 3.51 3knnL1 VAL 33 H 0.03 0.28 0.23 -0.55 8.24 8.23 3knnL1 VAL 33 HA 0.05 0.27 0.97 -0.75 4.13 4.66 3knnL1 VAL 33 HB 0.04 -0.00 0.02 -0.04 2.12 2.13 3knnL1 VAL 33 HG13 0.05 0.00 -0.19 -0.04 0.97 0.79 3knnL1 VAL 33 HG23 0.00 0.04 -0.19 -0.04 0.95 0.77 3knnL1 CYS 34 H 0.06 0.42 0.21 -0.55 8.50 8.63 3knnL1 CYS 34 HA 0.03 0.39 0.82 -0.75 4.58 5.06 3knnL1 CYS 34 HB2 0.04 -0.11 0.27 -0.04 2.97 3.13 3knnL1 CYS 34 HB3 0.02 0.07 -0.03 -0.04 2.97 2.98 3knnL1 THR 35 H 0.02 0.43 0.30 -0.55 8.28 8.48 3knnL1 THR 35 HA 0.04 0.12 0.72 -0.75 4.39 4.52 3knnL1 THR 35 HB 0.02 0.02 0.07 -0.04 4.32 4.38 3knnL1 THR 35 HG23 0.04 0.03 -0.08 -0.04 1.22 1.17 3knnL1 VAL 36 H 0.00 0.18 0.21 -0.55 8.24 8.08 3knnL1 VAL 36 HA -0.02 0.19 0.73 -0.75 4.13 4.28 3knnL1 VAL 36 HB -0.00 -0.11 0.02 -0.04 2.12 1.99 3knnL1 VAL 36 HG13 -0.01 0.01 -0.09 -0.04 0.97 0.84 3knnL1 VAL 36 HG23 -0.01 0.01 -0.24 -0.04 0.95 0.67 3knnL1 VAL 37 H -0.01 0.20 -0.00 -0.55 8.24 7.88 3knnL1 VAL 37 HA 0.00 0.25 0.94 -0.75 4.13 4.56 3knnL1 VAL 37 HB 0.03 -0.06 0.16 -0.04 2.12 2.21 3knnL1 VAL 37 HG13 0.17 0.12 0.05 -0.04 0.97 1.27 3knnL1 VAL 37 HG23 0.03 -0.03 -0.57 -0.04 0.95 0.33 3knnL1 ARG 38 H -0.01 0.14 0.01 -0.55 8.46 8.04 3knnL1 ARG 38 HA 0.01 0.20 0.83 -0.75 4.34 4.62 3knnL1 ARG 38 HB2 -0.00 -0.07 0.01 -0.04 1.90 1.80 3knnL1 ARG 38 HB3 -0.01 -0.01 -0.02 -0.04 1.80 1.73 3knnL1 ARG 38 HG2 0.00 -0.58 0.38 -0.04 1.67 1.43 3knnL1 ARG 38 HG3 0.00 0.01 0.13 -0.04 1.67 1.77 3knnL1 ARG 38 HD2 0.00 0.07 -0.00 -0.04 3.22 3.25 3knnL1 ARG 38 HD3 0.00 -0.02 0.07 -0.04 3.22 3.23 3knnL1 THR 39 H 0.00 0.28 0.26 -0.55 8.28 8.27 3knnL1 THR 39 HA -0.02 0.38 0.90 -0.75 4.39 4.90 3knnL1 THR 39 HB 0.01 0.16 0.04 -0.04 4.32 4.48 3knnL1 THR 39 HG23 0.01 -0.00 -0.12 -0.04 1.22 1.07 3knnL1 VAL 40 H 0.01 0.37 0.11 -0.55 8.24 8.18 3knnL1 VAL 40 HA 0.01 0.16 0.85 -0.75 4.13 4.40 3knnL1 VAL 40 HB 0.02 0.07 0.03 -0.04 2.12 2.19 3knnL1 VAL 40 HG13 0.01 -0.02 -0.41 -0.04 0.97 0.51 3knnL1 VAL 40 HG23 0.03 -0.01 -0.28 -0.04 0.95 0.64 3knnL1 THR 41 H 0.01 0.12 0.18 -0.55 8.28 8.04 3knnL1 THR 41 HA 0.02 0.27 0.80 -0.75 4.39 4.73 3knnL1 THR 41 HB 0.01 0.01 0.17 -0.04 4.32 4.47 3knnL1 THR 41 HG23 0.01 -0.02 0.13 -0.04 1.22 1.29 3knnL1 PRO 42 HA 0.02 0.04 0.53 -0.51 4.44 4.52 3knnL1 PRO 42 HB2 0.01 0.01 -0.09 -0.04 2.28 2.17 3knnL1 PRO 42 HB3 0.03 -0.07 -0.01 -0.04 2.02 1.93 3knnL1 PRO 42 HG2 0.02 0.41 -0.26 -0.04 2.03 2.15 3knnL1 PRO 42 HG3 0.02 -0.09 -0.29 -0.04 2.03 1.63 3knnL1 PRO 42 HD2 0.02 0.07 0.34 -0.04 3.68 4.06 3knnL1 PRO 42 HD3 0.03 0.13 0.13 -0.04 3.65 3.89 3knnL1 LYS 43 H 0.01 -0.11 -0.06 -0.55 8.42 7.71 3knnL1 LYS 43 HA 0.01 0.12 0.44 -0.75 4.32 4.13 3knnL1 LYS 43 HB2 0.00 0.22 0.13 -0.04 1.87 2.19 3knnL1 LYS 43 HB3 0.00 -0.10 0.22 -0.04 1.79 1.87 3knnL1 LYS 43 HG2 0.00 -0.31 0.21 -0.04 1.46 1.32 3knnL1 LYS 43 HG3 0.00 0.05 0.07 -0.04 1.46 1.54 3knnL1 LYS 43 HD2 -0.00 0.10 0.10 -0.04 1.69 1.85 3knnL1 LYS 43 HD3 -0.00 0.01 0.06 -0.04 1.68 1.71 3knnL1 LYS 43 HE2 -0.00 -0.06 0.05 -0.04 2.99 2.94 3knnL1 LYS 43 HE3 0.00 0.01 0.04 -0.04 2.99 3.00 3knnL1 LYS 44 H 0.00 0.04 0.11 -0.55 8.42 8.02 3knnL1 LYS 44 HA 0.00 0.08 0.32 -0.75 4.32 3.97 3knnL1 LYS 44 HB2 0.00 -0.07 0.11 -0.04 1.87 1.87 3knnL1 LYS 44 HB3 0.00 0.05 0.12 -0.04 1.79 1.92 3knnL1 LYS 44 HG2 0.00 0.04 0.10 -0.04 1.46 1.56 3knnL1 LYS 44 HG3 0.00 -0.01 0.09 -0.04 1.46 1.49 3knnL1 LYS 44 HD2 -0.00 -0.02 0.03 -0.04 1.69 1.66 3knnL1 LYS 44 HD3 -0.00 0.01 0.04 -0.04 1.68 1.69 3knnL1 LYS 44 HE2 -0.00 0.01 0.03 -0.04 2.99 2.99 3knnL1 LYS 44 HE3 -0.00 0.00 0.03 -0.04 2.99 2.97 3knnL1 PRO 45 HA 0.00 0.08 0.29 -0.51 4.44 4.30 3knnL1 PRO 45 HB2 0.00 0.02 0.05 -0.04 2.28 2.31 3knnL1 PRO 45 HB3 0.00 0.02 0.15 -0.04 2.02 2.14 3knnL1 PRO 45 HG2 0.00 0.00 -0.04 -0.04 2.03 1.95 3knnL1 PRO 45 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 3knnL1 PRO 45 HD2 0.00 0.02 0.23 -0.04 3.68 3.89 3knnL1 PRO 45 HD3 0.00 0.13 0.18 -0.04 3.65 3.93 3knnL1 ASN 46 H 0.01 0.94 -0.08 -0.55 8.53 8.85 3knnL1 ASN 46 HA 0.01 0.11 0.84 -0.75 4.76 4.97 3knnL1 ASN 46 HB2 0.01 -0.01 -0.11 -0.04 2.88 2.73 3knnL1 ASN 46 HB3 0.01 -0.04 -0.04 -0.04 2.79 2.68 3knnL1 ASN 46 HD21 0.00 -0.01 -0.08 -0.04 7.03 6.90 3knnL1 ASN 46 HD22 0.01 -0.04 -0.07 -0.04 7.74 7.61 3knnL1 SER 47 H 0.01 0.23 0.17 -0.55 8.46 8.33 3knnL1 SER 47 HA 0.01 0.18 0.76 -0.75 4.49 4.68 3knnL1 SER 47 HB2 0.01 0.10 -0.12 -0.04 3.95 3.90 3knnL1 SER 47 HB3 0.01 -0.04 0.06 -0.04 3.93 3.92 3knnL1 ALA 48 H 0.02 0.33 0.26 -0.55 8.40 8.46 3knnL1 ALA 48 HA 0.02 0.07 0.32 -0.75 4.34 4.00 3knnL1 ALA 48 HB3 0.04 0.04 0.06 -0.04 1.41 1.51 3knnL1 LEU 49 H 0.03 0.19 0.02 -0.55 8.37 8.06 3knnL1 LEU 49 HA 0.02 0.23 0.79 -0.75 4.35 4.63 3knnL1 LEU 49 HB2 0.02 -0.03 0.18 -0.04 1.64 1.76 3knnL1 LEU 49 HB3 0.01 0.04 0.13 -0.04 1.64 1.78 3knnL1 LEU 49 HG 0.01 -0.00 -0.02 -0.04 1.64 1.59 3knnL1 LEU 49 HD13 0.01 0.08 -0.03 -0.04 0.93 0.95 3knnL1 LEU 49 HD23 0.01 -0.04 -0.23 -0.04 0.89 0.59 3knnL1 ARG 50 H 0.04 0.36 0.04 -0.55 8.46 8.35 3knnL1 ARG 50 HA 0.04 0.09 0.50 -0.75 4.34 4.22 3knnL1 ARG 50 HB2 0.09 0.08 0.04 -0.04 1.90 2.08 3knnL1 ARG 50 HB3 0.19 0.05 0.04 -0.04 1.80 2.04 3knnL1 ARG 50 HG2 0.21 -0.02 -0.01 -0.04 1.67 1.81 3knnL1 ARG 50 HG3 0.31 0.03 0.04 -0.04 1.67 2.00 3knnL1 ARG 50 HD2 0.08 -0.13 -0.13 -0.04 3.22 3.00 3knnL1 ARG 50 HD3 0.07 0.04 -0.08 -0.04 3.22 3.22 3knnL1 LYS 51 H -0.31 0.15 0.21 -0.55 8.42 7.91 3knnL1 LYS 51 HA -0.11 0.33 1.15 -0.75 4.32 4.93 3knnL1 LYS 51 HB2 -0.39 0.02 0.17 -0.04 1.87 1.64 3knnL1 LYS 51 HB3 -0.39 0.02 0.05 -0.04 1.79 1.44 3knnL1 LYS 51 HG2 0.02 -0.07 0.00 -0.04 1.46 1.37 3knnL1 LYS 51 HG3 0.03 0.12 0.02 -0.04 1.46 1.59 3knnL1 LYS 51 HD2 -0.04 -0.03 -1.02 -0.04 1.69 0.56 3knnL1 LYS 51 HD3 -0.05 -0.05 -0.04 -0.04 1.68 1.50 3knnL1 LYS 51 HE2 0.05 -0.09 -0.00 -0.04 2.99 2.91 3knnL1 LYS 51 HE3 0.03 -0.02 -0.05 -0.04 2.99 2.92 3knnL1 VAL 52 H -0.10 0.63 0.18 -0.55 8.24 8.40 3knnL1 VAL 52 HA -0.13 0.29 0.91 -0.75 4.13 4.45 3knnL1 VAL 52 HB -0.02 -0.08 -0.21 -0.04 2.12 1.76 3knnL1 VAL 52 HG13 -0.00 0.03 -0.14 -0.04 0.97 0.82 3knnL1 VAL 52 HG23 0.02 -0.02 -0.41 -0.04 0.95 0.49 3knnL1 ALA 53 H -0.04 0.61 0.35 -0.55 8.40 8.77 3knnL1 ALA 53 HA -0.02 0.24 0.88 -0.75 4.34 4.68 3knnL1 ALA 53 HB3 -0.03 0.00 -0.05 -0.04 1.41 1.29 3knnL1 LYS 54 H -0.00 0.35 0.30 -0.55 8.42 8.51 3knnL1 LYS 54 HA 0.00 0.19 0.69 -0.75 4.32 4.45 3knnL1 LYS 54 HB2 0.00 -0.03 0.06 -0.04 1.87 1.86 3knnL1 LYS 54 HB3 0.00 -0.14 0.06 -0.04 1.79 1.67 3knnL1 LYS 54 HG2 0.00 0.05 -0.11 -0.04 1.46 1.36 3knnL1 LYS 54 HG3 0.00 0.01 -0.11 -0.04 1.46 1.32 3knnL1 LYS 54 HD2 0.00 -0.02 -0.09 -0.04 1.69 1.53 3knnL1 LYS 54 HD3 0.00 0.00 -0.11 -0.04 1.68 1.54 3knnL1 LYS 54 HE2 0.00 0.02 -0.07 -0.04 2.99 2.90 3knnL1 LYS 54 HE3 0.00 0.04 -0.10 -0.04 2.99 2.89 3knnL1 VAL 55 H -0.00 0.66 0.32 -0.55 8.24 8.66 3knnL1 VAL 55 HA 0.02 0.36 1.14 -0.75 4.13 4.89 3knnL1 VAL 55 HB -0.02 -0.03 -0.14 -0.04 2.12 1.89 3knnL1 VAL 55 HG13 0.02 -0.01 -0.44 -0.04 0.97 0.50 3knnL1 VAL 55 HG23 0.01 0.02 -0.50 -0.04 0.95 0.44 3knnL1 ARG 56 H 0.03 0.49 0.28 -0.55 8.46 8.70 3knnL1 ARG 56 HA 0.03 0.40 0.88 -0.75 4.34 4.89 3knnL1 ARG 56 HB2 0.03 -0.00 0.12 -0.04 1.90 2.00 3knnL1 ARG 56 HB3 0.02 -0.12 0.30 -0.04 1.80 1.96 3knnL1 ARG 56 HG2 0.01 -0.04 0.02 -0.04 1.67 1.62 3knnL1 ARG 56 HG3 0.02 0.13 0.01 -0.04 1.67 1.79 3knnL1 ARG 56 HD2 0.01 0.01 -0.03 -0.04 3.22 3.18 3knnL1 ARG 56 HD3 0.01 0.04 -0.00 -0.04 3.22 3.23 3knnL1 LEU 57 H 0.04 0.28 -0.13 -0.55 8.37 8.02 3knnL1 LEU 57 HA 0.03 0.19 0.51 -0.75 4.35 4.32 3knnL1 LEU 57 HB2 0.05 -0.12 -0.08 -0.04 1.64 1.45 3knnL1 LEU 57 HB3 -0.00 -0.16 0.09 -0.04 1.64 1.53 3knnL1 LEU 57 HG -0.11 0.06 -0.17 -0.04 1.64 1.38 3knnL1 LEU 57 HD13 -0.01 -0.01 -0.35 -0.04 0.93 0.53 3knnL1 LEU 57 HD23 -0.04 -0.04 -0.33 -0.04 0.89 0.44 3knnL1 THR 58 H 0.03 0.25 0.24 -0.55 8.28 8.25 3knnL1 THR 58 HA 0.03 0.16 0.61 -0.75 4.39 4.43 3knnL1 THR 58 HB 0.02 0.02 0.10 -0.04 4.32 4.42 3knnL1 THR 58 HG23 0.03 0.11 0.12 -0.04 1.22 1.44 3knnL1 SER 59 H 0.02 0.05 -0.05 -0.55 8.46 7.93 3knnL1 SER 59 HA 0.06 0.15 0.37 -0.75 4.49 4.31 3knnL1 SER 59 HB2 -0.01 0.02 0.14 -0.04 3.95 4.05 3knnL1 SER 59 HB3 -0.05 0.07 0.05 -0.04 3.93 3.96 3knnL1 GLY 60 H 0.07 0.28 -1.59 -0.55 8.43 6.64 3knnL1 GLY 60 HA2 0.05 0.10 0.18 -0.51 4.01 3.83 3knnL1 GLY 60 HA3 0.06 0.02 0.27 -0.51 4.01 3.85 3knnL1 TYR 61 H 0.21 -0.16 -0.66 -0.55 8.29 7.13 3knnL1 TYR 61 HA -0.02 0.23 0.68 -0.75 4.56 4.70 3knnL1 TYR 61 HB2 -0.05 -0.13 -0.11 -0.04 3.06 2.73 3knnL1 TYR 61 HB3 -0.07 -0.05 -0.05 -0.04 2.98 2.77 3knnL1 TYR 61 HD2 -0.03 0.27 -0.06 -0.04 7.15 7.28 3knnL1 TYR 61 HE2 0.00 -0.00 0.02 -0.04 6.85 6.83 3knnL1 GLU 62 H 0.09 0.20 0.04 -0.55 8.60 8.38 3knnL1 GLU 62 HA 0.02 0.61 0.95 -0.75 4.29 5.12 3knnL1 GLU 62 HB2 -0.01 0.07 -0.14 -0.04 2.09 1.97 3knnL1 GLU 62 HB3 -0.02 -0.03 0.15 -0.04 1.99 2.05 3knnL1 GLU 62 HG2 -0.00 -0.02 -0.04 -0.04 2.34 2.23 3knnL1 GLU 62 HG3 0.00 -0.04 -0.20 -0.04 2.34 2.06 3knnL1 VAL 63 H -0.02 0.31 0.22 -0.55 8.24 8.21 3knnL1 VAL 63 HA 0.00 0.24 0.93 -0.75 4.13 4.54 3knnL1 VAL 63 HB -0.16 0.04 0.06 -0.04 2.12 2.02 3knnL1 VAL 63 HG13 -0.05 -0.01 -0.20 -0.04 0.97 0.67 3knnL1 VAL 63 HG23 -0.35 -0.01 -0.20 -0.04 0.95 0.35 3knnL1 THR 64 H 0.03 0.19 0.15 -0.55 8.28 8.11 3knnL1 THR 64 HA 0.01 0.34 1.04 -0.75 4.39 5.02 3knnL1 THR 64 HB 0.02 0.04 -0.08 -0.04 4.32 4.27 3knnL1 THR 64 HG23 0.02 -0.01 -0.12 -0.04 1.22 1.07 3knnL1 ALA 65 H 0.01 0.77 0.39 -0.55 8.40 9.02 3knnL1 ALA 65 HA 0.07 0.33 1.05 -0.75 4.34 5.04 3knnL1 ALA 65 HB3 0.05 -0.04 -0.17 -0.04 1.41 1.20 3knnL1 TYR 66 H 0.02 0.35 0.38 -0.55 8.29 8.48 3knnL1 TYR 66 HA -0.09 0.30 0.84 -0.75 4.56 4.85 3knnL1 TYR 66 HB2 -0.31 0.01 0.05 -0.04 3.06 2.77 3knnL1 TYR 66 HB3 -0.41 -0.07 0.11 -0.04 2.98 2.57 3knnL1 TYR 66 HD2 0.07 -0.01 -0.12 -0.04 7.15 7.05 3knnL1 TYR 66 HE2 -0.00 -0.09 -0.04 -0.04 6.85 6.68 3knnL1 ILE 67 H -0.88 0.42 0.07 -0.55 8.25 7.31 3knnL1 ILE 67 HA -0.17 0.15 0.88 -0.75 4.18 4.28 3knnL1 ILE 67 HB -0.55 -0.03 0.13 -0.04 1.89 1.40 3knnL1 ILE 67 HG12 -0.25 0.01 -0.31 -0.04 1.49 0.89 3knnL1 ILE 67 HG13 -0.34 -0.01 -0.43 -0.04 1.21 0.39 3knnL1 ILE 67 HG23 -0.41 0.03 -0.09 -0.04 0.93 0.41 3knnL1 ILE 67 HD13 -0.63 0.00 -0.17 -0.04 0.88 0.04 3knnL1 PRO 68 HA 0.30 0.03 0.38 -0.51 4.44 4.64 3knnL1 PRO 68 HB2 -0.22 0.00 -0.00 -0.04 2.28 2.02 3knnL1 PRO 68 HB3 -0.15 -0.01 0.11 -0.04 2.02 1.93 3knnL1 PRO 68 HG2 0.14 0.11 0.07 -0.04 2.03 2.32 3knnL1 PRO 68 HG3 0.63 -0.00 0.00 -0.04 2.03 2.61 3knnL1 PRO 68 HD2 0.05 0.09 0.12 -0.04 3.68 3.90 3knnL1 PRO 68 HD3 0.26 0.33 -0.35 -0.04 3.65 3.84 3knnL1 GLY 69 H -0.19 0.04 0.15 -0.55 8.43 7.88 3knnL1 GLY 69 HA2 -0.18 -0.00 0.33 -0.51 4.01 3.65 3knnL1 GLY 69 HA3 -0.12 0.26 0.72 -0.51 4.01 4.36 3knnL1 GLU 70 H 0.04 0.21 0.09 -0.55 8.60 8.39 3knnL1 GLU 70 HA 0.04 0.09 0.77 -0.75 4.29 4.43 3knnL1 GLU 70 HB2 0.07 -0.06 0.10 -0.04 2.09 2.16 3knnL1 GLU 70 HB3 0.05 0.06 0.27 -0.04 1.99 2.33 3knnL1 GLU 70 HG2 0.04 0.01 0.04 -0.04 2.34 2.39 3knnL1 GLU 70 HG3 0.04 0.01 0.04 -0.04 2.34 2.39 3knnL1 GLY 71 H 0.03 0.18 -0.14 -0.55 8.43 7.95 3knnL1 GLY 71 HA2 0.08 -0.04 0.35 -0.51 4.01 3.89 3knnL1 GLY 71 HA3 0.03 0.13 0.51 -0.51 4.01 4.17 3knnL1 HIS 72 H 0.05 0.08 0.07 -0.55 8.41 8.07 3knnL1 HIS 72 HA -0.02 0.30 0.82 -0.75 4.63 4.97 3knnL1 HIS 72 HB2 -0.03 -0.17 0.14 -0.04 3.26 3.15 3knnL1 HIS 72 HB3 -0.06 0.16 -0.15 -0.04 3.20 3.10 3knnL1 HIS 72 HD2 -0.06 -0.07 0.00 -0.04 6.97 6.80 3knnL1 HIS 72 HE1 -0.04 0.17 0.03 -0.04 7.75 7.87 3knnL1 ASN 73 H 0.16 0.09 0.07 -0.55 8.53 8.31 3knnL1 ASN 73 HA -0.16 0.14 0.50 -0.75 4.76 4.48 3knnL1 ASN 73 HB2 -0.02 0.01 0.18 -0.04 2.88 3.01 3knnL1 ASN 73 HB3 -0.02 0.12 -0.21 -0.04 2.79 2.64 3knnL1 ASN 73 HD21 0.03 0.08 0.08 -0.04 7.03 7.18 3knnL1 ASN 73 HD22 0.01 -0.00 0.08 -0.04 7.74 7.79 3knnL1 LEU 74 H 0.31 0.10 0.08 -0.55 8.37 8.31 3knnL1 LEU 74 HA 0.08 0.22 0.96 -0.75 4.35 4.85 3knnL1 LEU 74 HB2 0.25 -0.01 0.08 -0.04 1.64 1.92 3knnL1 LEU 74 HB3 0.09 0.08 -0.04 -0.04 1.64 1.73 3knnL1 LEU 74 HG 0.18 -0.16 -0.05 -0.04 1.64 1.57 3knnL1 LEU 74 HD13 -0.01 0.01 -0.11 -0.04 0.93 0.78 3knnL1 LEU 74 HD23 0.07 0.03 -0.18 -0.04 0.89 0.76 3knnL1 GLN 75 H 0.04 0.19 0.10 -0.55 8.47 8.26 3knnL1 GLN 75 HA 0.00 0.16 0.77 -0.75 4.36 4.53 3knnL1 GLN 75 HB2 0.01 0.10 -0.09 -0.04 2.15 2.13 3knnL1 GLN 75 HB3 -0.02 -0.04 0.09 -0.04 2.02 2.02 3knnL1 GLN 75 HG2 -0.02 0.00 -0.12 -0.04 2.40 2.21 3knnL1 GLN 75 HG3 -0.01 -0.01 -0.21 -0.04 2.39 2.12 3knnL1 GLN 75 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 3knnL1 GLN 75 HE22 -0.02 -0.02 -0.03 -0.04 7.69 7.58 3knnL1 GLU 76 H -0.06 0.10 0.07 -0.55 8.60 8.16 3knnL1 GLU 76 HA -0.04 0.02 0.22 -0.75 4.29 3.73 3knnL1 GLU 76 HB2 -0.11 -0.06 -0.04 -0.04 2.09 1.85 3knnL1 GLU 76 HB3 -0.24 -0.03 0.06 -0.04 1.99 1.74 3knnL1 GLU 76 HG2 -0.41 0.05 -0.04 -0.04 2.34 1.89 3knnL1 GLU 76 HG3 -0.12 0.03 -0.10 -0.04 2.34 2.12 3knnL1 HIS 77 H 0.08 0.94 0.38 -0.55 8.41 9.26 3knnL1 HIS 77 HA 0.00 -0.04 0.30 -0.75 4.63 4.14 3knnL1 HIS 77 HB2 0.00 0.39 0.42 -0.04 3.26 4.04 3knnL1 HIS 77 HB3 0.00 -0.07 0.24 -0.04 3.20 3.33 3knnL1 HIS 77 HD2 0.00 0.03 -0.01 -0.04 6.97 6.95 3knnL1 HIS 77 HE1 -0.00 -0.02 -0.02 -0.04 7.75 7.66 3knnL1 SER 78 H 0.08 0.06 0.18 -0.55 8.46 8.23 3knnL1 SER 78 HA 0.06 0.19 1.02 -0.75 4.49 5.00 3knnL1 SER 78 HB2 0.05 0.13 -0.05 -0.04 3.95 4.04 3knnL1 SER 78 HB3 0.06 -0.08 0.10 -0.04 3.93 3.97 3knnL1 VAL 79 H 0.04 0.16 0.18 -0.55 8.24 8.06 3knnL1 VAL 79 HA 0.04 0.24 0.70 -0.75 4.13 4.35 3knnL1 VAL 79 HB -0.01 -0.13 0.13 -0.04 2.12 2.07 3knnL1 VAL 79 HG13 -0.12 0.02 0.04 -0.04 0.97 0.87 3knnL1 VAL 79 HG23 -0.04 0.02 0.08 -0.04 0.95 0.97 3knnL1 VAL 80 H 0.14 0.63 0.44 -0.55 8.24 8.90 3knnL1 VAL 80 HA 0.17 0.17 0.86 -0.75 4.13 4.58 3knnL1 VAL 80 HB 0.07 -0.05 -0.15 -0.04 2.12 1.95 3knnL1 VAL 80 HG13 0.05 0.02 -0.08 -0.04 0.97 0.92 3knnL1 VAL 80 HG23 0.06 0.04 -0.36 -0.04 0.95 0.65 3knnL1 LEU 81 H 0.01 0.22 0.20 -0.55 8.37 8.25 3knnL1 LEU 81 HA 0.08 0.23 0.96 -0.75 4.35 4.86 3knnL1 LEU 81 HB2 -0.45 -0.04 -0.04 -0.04 1.64 1.07 3knnL1 LEU 81 HB3 -0.15 -0.01 0.07 -0.04 1.64 1.51 3knnL1 LEU 81 HG -0.24 -0.05 -0.05 -0.04 1.64 1.26 3knnL1 LEU 81 HD13 -0.49 0.01 -0.06 -0.04 0.93 0.35 3knnL1 LEU 81 HD23 0.14 0.08 0.03 -0.04 0.89 1.10 3knnL1 ILE 82 H 0.13 0.69 0.31 -0.55 8.25 8.84 3knnL1 ILE 82 HA 0.14 0.17 0.78 -0.75 4.18 4.51 3knnL1 ILE 82 HB 0.09 0.05 -0.02 -0.04 1.89 1.97 3knnL1 ILE 82 HG12 0.05 0.01 -0.30 -0.04 1.49 1.21 3knnL1 ILE 82 HG13 -0.03 -0.04 -0.24 -0.04 1.21 0.86 3knnL1 ILE 82 HG23 0.16 -0.02 -0.24 -0.04 0.93 0.79 3knnL1 ILE 82 HD13 0.07 0.01 -0.29 -0.04 0.88 0.63 3knnL1 ARG 83 H 0.20 0.29 0.28 -0.55 8.46 8.68 3knnL1 ARG 83 HA 0.21 0.31 1.08 -0.75 4.34 5.19 3knnL1 ARG 83 HB2 0.29 -0.03 -0.24 -0.04 1.90 1.88 3knnL1 ARG 83 HB3 0.20 -0.08 -0.07 -0.04 1.80 1.80 3knnL1 ARG 83 HG2 0.06 0.11 -0.13 -0.04 1.67 1.67 3knnL1 ARG 83 HG3 0.33 0.03 0.06 -0.04 1.67 2.04 3knnL1 ARG 83 HD2 0.12 -0.02 -0.05 -0.04 3.22 3.23 3knnL1 ARG 83 HD3 0.14 -0.01 -0.11 -0.04 3.22 3.20 3knnL1 GLY 84 H 0.20 -0.15 0.21 -0.55 8.43 8.14 3knnL1 GLY 84 HA2 -0.06 -0.00 0.58 -0.51 4.01 4.01 3knnL1 GLY 84 HA3 -0.03 0.19 0.52 -0.51 4.01 4.18 3knnL1 GLY 85 H -0.05 0.20 -0.18 -0.55 8.43 7.85 3knnL1 GLY 85 HA2 -0.02 0.04 0.43 -0.51 4.01 3.95 3knnL1 GLY 85 HA3 0.15 0.05 0.28 -0.51 4.01 3.98 3knnL1 ARG 86 H -0.06 0.12 0.09 -0.55 8.46 8.06 3knnL1 ARG 86 HA -0.09 0.05 0.49 -0.75 4.34 4.04 3knnL1 ARG 86 HB2 -0.06 0.08 0.03 -0.04 1.90 1.92 3knnL1 ARG 86 HB3 -0.09 0.03 0.15 -0.04 1.80 1.86 3knnL1 ARG 86 HG2 -0.05 0.03 0.02 -0.04 1.67 1.63 3knnL1 ARG 86 HG3 -0.03 -0.06 0.05 -0.04 1.67 1.59 3knnL1 ARG 86 HD2 -0.03 -0.07 -0.14 -0.04 3.22 2.94 3knnL1 ARG 86 HD3 -0.03 0.04 -0.41 -0.04 3.22 2.77 3knnL1 VAL 87 H -0.08 0.64 0.11 -0.55 8.24 8.36 3knnL1 VAL 87 HA -0.06 0.13 0.84 -0.75 4.13 4.28 3knnL1 VAL 87 HB -0.12 0.11 0.13 -0.04 2.12 2.20 3knnL1 VAL 87 HG13 -0.20 -0.04 -0.07 -0.04 0.97 0.62 3knnL1 VAL 87 HG23 -0.47 0.01 -0.15 -0.04 0.95 0.30 3knnL1 LYS 88 H -0.03 0.20 -0.17 -0.55 8.42 7.86 3knnL1 LYS 88 HA -0.02 0.03 0.24 -0.75 4.32 3.81 3knnL1 LYS 88 HB2 -0.02 0.04 0.07 -0.04 1.87 1.91 3knnL1 LYS 88 HB3 -0.03 -0.10 0.03 -0.04 1.79 1.65 3knnL1 LYS 88 HG2 -0.01 -0.01 -0.04 -0.04 1.46 1.36 3knnL1 LYS 88 HG3 -0.01 0.02 -0.23 -0.04 1.46 1.20 3knnL1 LYS 88 HD2 -0.01 -0.02 -0.07 -0.04 1.69 1.55 3knnL1 LYS 88 HD3 -0.01 0.04 -0.06 -0.04 1.68 1.61 3knnL1 LYS 88 HE2 -0.02 -0.00 0.00 -0.04 2.99 2.93 3knnL1 LYS 88 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 3knnL1 ASP 89 H -0.02 -0.00 -0.12 -0.55 8.40 7.71 3knnL1 ASP 89 HA -0.00 -0.07 0.36 -0.75 4.63 4.16 3knnL1 ASP 89 HB2 -0.00 0.04 0.12 -0.04 2.71 2.83 3knnL1 ASP 89 HB3 0.01 -0.09 0.14 -0.04 2.70 2.72 3knnL1 LEU 90 H 0.01 0.01 0.04 -0.55 8.37 7.88 3knnL1 LEU 90 HA 0.01 0.10 0.45 -0.75 4.35 4.15 3knnL1 LEU 90 HB2 0.03 -0.01 -0.01 -0.04 1.64 1.61 3knnL1 LEU 90 HB3 0.03 0.06 -0.03 -0.04 1.64 1.66 3knnL1 LEU 90 HG 0.01 0.14 0.06 -0.04 1.64 1.81 3knnL1 LEU 90 HD13 0.13 -0.02 -0.08 -0.04 0.93 0.91 3knnL1 LEU 90 HD23 0.05 -0.05 -0.03 -0.04 0.89 0.82 3knnL1 PRO 91 HA -0.00 0.08 0.43 -0.51 4.44 4.44 3knnL1 PRO 91 HB2 0.01 -0.04 0.04 -0.04 2.28 2.25 3knnL1 PRO 91 HB3 0.00 -0.03 0.12 -0.04 2.02 2.08 3knnL1 PRO 91 HG2 0.00 -0.05 0.13 -0.04 2.03 2.07 3knnL1 PRO 91 HG3 0.00 0.17 0.21 -0.04 2.03 2.36 3knnL1 PRO 91 HD2 0.01 0.01 0.24 -0.04 3.68 3.89 3knnL1 PRO 91 HD3 0.01 0.16 0.38 -0.04 3.65 4.15 3knnL1 GLY 92 H 0.01 0.15 0.03 -0.55 8.43 8.07 3knnL1 GLY 92 HA2 0.04 -0.01 0.36 -0.51 4.01 3.88 3knnL1 GLY 92 HA3 0.03 0.18 0.75 -0.51 4.01 4.46 3knnL1 VAL 93 H 0.02 0.40 -0.48 -0.55 8.24 7.63 3knnL1 VAL 93 HA 0.08 0.12 0.53 -0.75 4.13 4.10 3knnL1 VAL 93 HB -0.00 0.10 0.10 -0.04 2.12 2.27 3knnL1 VAL 93 HG13 0.00 0.02 -0.21 -0.04 0.97 0.74 3knnL1 VAL 93 HG23 0.04 0.01 -0.15 -0.04 0.95 0.81 3knnL1 ARG 94 H 0.17 0.25 0.29 -0.55 8.46 8.61 3knnL1 ARG 94 HA -0.12 0.05 0.81 -0.75 4.34 4.32 3knnL1 ARG 94 HB2 -0.21 0.06 0.08 -0.04 1.90 1.79 3knnL1 ARG 94 HB3 -0.41 -0.02 0.19 -0.04 1.80 1.52 3knnL1 ARG 94 HG2 -0.10 -0.06 0.02 -0.04 1.67 1.49 3knnL1 ARG 94 HG3 -0.04 -0.02 -0.40 -0.04 1.67 1.18 3knnL1 ARG 94 HD2 -0.10 0.20 0.10 -0.04 3.22 3.38 3knnL1 ARG 94 HD3 -0.03 -0.05 0.00 -0.04 3.22 3.11 3knnL1 TYR 95 H 0.12 0.28 0.05 -0.55 8.29 8.18 3knnL1 TYR 95 HA 0.03 -0.14 0.97 -0.75 4.56 4.67 3knnL1 TYR 95 HB2 0.01 0.08 -0.01 -0.04 3.06 3.09 3knnL1 TYR 95 HB3 0.02 -0.04 -0.00 -0.04 2.98 2.92 3knnL1 TYR 95 HD2 -0.01 -0.02 -0.09 -0.04 7.15 6.99 3knnL1 TYR 95 HE2 -0.02 0.02 -0.27 -0.04 6.85 6.53 3knnL1 HIS 96 H 0.23 0.04 0.14 -0.55 8.41 8.27 3knnL1 HIS 96 HA 0.14 0.04 1.01 -0.75 4.63 5.07 3knnL1 HIS 96 HB2 0.06 -0.03 -0.01 -0.04 3.26 3.24 3knnL1 HIS 96 HB3 0.09 0.23 0.02 -0.04 3.20 3.49 3knnL1 HIS 96 HD2 0.25 0.00 -0.02 -0.04 6.97 7.15 3knnL1 HIS 96 HE1 -0.13 0.11 -0.26 -0.04 7.75 7.42 3knnL1 ILE 97 H 0.18 0.50 0.31 -0.55 8.25 8.69 3knnL1 ILE 97 HA 0.10 0.24 0.78 -0.75 4.18 4.54 3knnL1 ILE 97 HB 0.03 0.17 0.15 -0.04 1.89 2.19 3knnL1 ILE 97 HG12 0.05 0.01 -0.15 -0.04 1.49 1.36 3knnL1 ILE 97 HG13 0.04 -0.08 -0.20 -0.04 1.21 0.94 3knnL1 ILE 97 HG23 0.02 -0.03 -0.11 -0.04 0.93 0.76 3knnL1 ILE 97 HD13 -0.01 -0.01 -0.20 -0.04 0.88 0.61 3knnL1 VAL 98 H 0.02 0.27 0.17 -0.55 8.24 8.15 3knnL1 VAL 98 HA 0.04 0.15 0.90 -0.75 4.13 4.47 3knnL1 VAL 98 HB -0.10 -0.09 0.14 -0.04 2.12 2.03 3knnL1 VAL 98 HG13 -0.09 0.01 -0.24 -0.04 0.97 0.61 3knnL1 VAL 98 HG23 0.02 0.03 -0.25 -0.04 0.95 0.71 3knnL1 ARG 99 H 0.01 0.12 0.01 -0.55 8.46 8.05 3knnL1 ARG 99 HA -0.00 0.05 0.33 -0.75 4.34 3.97 3knnL1 ARG 99 HB2 0.02 -0.21 0.07 -0.04 1.90 1.74 3knnL1 ARG 99 HB3 0.01 0.16 -0.01 -0.04 1.80 1.92 3knnL1 ARG 99 HG2 -0.05 -0.08 -0.04 -0.04 1.67 1.46 3knnL1 ARG 99 HG3 -0.15 -0.08 -0.12 -0.04 1.67 1.28 3knnL1 ARG 99 HD2 -0.03 -0.12 -0.13 -0.04 3.22 2.89 3knnL1 ARG 99 HD3 -0.08 0.53 -0.14 -0.04 3.22 3.49 3knnL1 GLY 100 H -0.00 0.40 0.18 -0.55 8.43 8.46 3knnL1 GLY 100 HA2 0.00 -0.03 0.10 -0.51 4.01 3.58 3knnL1 GLY 100 HA3 -0.01 0.07 0.83 -0.51 4.01 4.39 3knnL1 VAL 101 H -0.07 0.35 0.21 -0.55 8.24 8.18 3knnL1 VAL 101 HA -0.12 0.17 0.98 -0.75 4.13 4.41 3knnL1 VAL 101 HB -0.34 -0.08 0.06 -0.04 2.12 1.72 3knnL1 VAL 101 HG13 -0.75 -0.01 -0.02 -0.04 0.97 0.15 3knnL1 VAL 101 HG23 -0.21 0.03 -0.22 -0.04 0.95 0.52 3knnL1 TYR 102 H 0.07 0.11 0.11 -0.55 8.29 8.03 3knnL1 TYR 102 HA -0.00 0.03 0.29 -0.75 4.56 4.12 3knnL1 TYR 102 HB2 0.00 0.13 -0.10 -0.04 3.06 3.05 3knnL1 TYR 102 HB3 0.00 -0.07 0.08 -0.04 2.98 2.95 3knnL1 TYR 102 HD2 -0.00 0.01 -0.16 -0.04 7.15 6.96 3knnL1 TYR 102 HE2 -0.01 -0.00 -0.03 -0.04 6.85 6.77 3knnL1 ASP 103 H 0.19 0.30 0.22 -0.55 8.40 8.56 3knnL1 ASP 103 HA 0.07 0.10 0.51 -0.75 4.63 4.55 3knnL1 ASP 103 HB2 0.07 0.17 0.18 -0.04 2.71 3.09 3knnL1 ASP 103 HB3 0.05 0.00 0.18 -0.04 2.70 2.89 3knnL1 ALA 104 H 0.09 0.31 -0.18 -0.55 8.40 8.07 3knnL1 ALA 104 HA 0.05 -0.05 0.50 -0.75 4.34 4.08 3knnL1 ALA 104 HB3 0.02 0.02 0.17 -0.04 1.41 1.58 3knnL1 ALA 105 H 0.04 0.09 0.10 -0.55 8.40 8.08 3knnL1 ALA 105 HA 0.03 0.12 0.26 -0.75 4.34 3.99 3knnL1 ALA 105 HB3 0.03 -0.02 0.07 -0.04 1.41 1.44 3knnL1 GLY 106 H 0.02 0.12 0.10 -0.55 8.43 8.14 3knnL1 GLY 106 HA2 0.03 0.16 0.83 -0.51 4.01 4.53 3knnL1 GLY 106 HA3 0.03 0.18 0.29 -0.51 4.01 4.00 3knnL1 VAL 107 H 0.07 0.38 0.16 -0.55 8.24 8.30 3knnL1 VAL 107 HA 0.05 0.03 0.45 -0.75 4.13 3.91 3knnL1 VAL 107 HB 0.16 0.08 0.16 -0.04 2.12 2.48 3knnL1 VAL 107 HG13 0.10 0.02 0.00 -0.04 0.97 1.05 3knnL1 VAL 107 HG23 0.05 0.00 0.10 -0.04 0.95 1.06 3knnL1 LYS 108 H 0.04 0.10 0.27 -0.55 8.42 8.28 3knnL1 LYS 108 HA 0.03 0.13 0.58 -0.75 4.32 4.30 3knnL1 LYS 108 HB2 0.02 -0.01 0.14 -0.04 1.87 1.98 3knnL1 LYS 108 HB3 0.02 -0.03 0.07 -0.04 1.79 1.81 3knnL1 LYS 108 HG2 0.02 -0.00 0.05 -0.04 1.46 1.49 3knnL1 LYS 108 HG3 0.02 0.14 0.13 -0.04 1.46 1.71 3knnL1 LYS 108 HD2 0.01 -0.01 0.04 -0.04 1.69 1.69 3knnL1 LYS 108 HD3 0.01 -0.02 0.03 -0.04 1.68 1.66 3knnL1 LYS 108 HE2 0.01 -0.00 0.03 -0.04 2.99 2.98 3knnL1 LYS 108 HE3 0.01 0.01 0.03 -0.04 2.99 2.99 3knnL1 ASP 109 H 0.02 0.15 0.17 -0.55 8.40 8.19 3knnL1 ASP 109 HA 0.01 0.07 0.34 -0.75 4.63 4.30 3knnL1 ASP 109 HB2 0.02 0.07 -0.21 -0.04 2.71 2.55 3knnL1 ASP 109 HB3 0.01 -0.02 0.14 -0.04 2.70 2.79 3knnL1 ARG 110 H 0.04 0.12 -1.11 -0.55 8.46 6.95 3knnL1 ARG 110 HA 0.04 -0.06 0.36 -0.75 4.34 3.92 3knnL1 ARG 110 HB2 0.09 0.01 -0.11 -0.04 1.90 1.86 3knnL1 ARG 110 HB3 0.05 0.15 -0.17 -0.04 1.80 1.79 3knnL1 ARG 110 HG2 0.04 0.14 -0.21 -0.04 1.67 1.60 3knnL1 ARG 110 HG3 -0.02 -0.19 -0.26 -0.04 1.67 1.16 3knnL1 ARG 110 HD2 0.07 0.05 0.02 -0.04 3.22 3.33 3knnL1 ARG 110 HD3 0.21 -0.02 -0.03 -0.04 3.22 3.35 3knnL1 LYS 111 H -0.01 -0.17 0.11 -0.55 8.42 7.79 3knnL1 LYS 111 HA -0.01 0.28 0.75 -0.75 4.32 4.58 3knnL1 LYS 111 HB2 -0.01 -0.10 0.01 -0.04 1.87 1.73 3knnL1 LYS 111 HB3 -0.01 -0.01 0.03 -0.04 1.79 1.76 3knnL1 LYS 111 HG2 0.00 0.09 -0.23 -0.04 1.46 1.28 3knnL1 LYS 111 HG3 0.01 0.37 -0.54 -0.04 1.46 1.26 3knnL1 LYS 111 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 3knnL1 LYS 111 HD3 0.00 -0.10 -0.03 -0.04 1.68 1.51 3knnL1 LYS 111 HE2 -0.00 -0.05 -0.01 -0.04 2.99 2.88 3knnL1 LYS 111 HE3 0.00 0.05 -0.01 -0.04 2.99 2.99 3knnL1 LYS 112 H -0.03 -0.06 0.08 -0.55 8.42 7.84 3knnL1 LYS 112 HA -0.04 0.21 0.61 -0.75 4.32 4.35 3knnL1 LYS 112 HB2 -0.05 -0.03 0.19 -0.04 1.87 1.94 3knnL1 LYS 112 HB3 -0.06 -0.01 0.12 -0.04 1.79 1.81 3knnL1 LYS 112 HG2 -0.03 0.05 0.01 -0.04 1.46 1.46 3knnL1 LYS 112 HG3 -0.02 0.01 -0.00 -0.04 1.46 1.40 3knnL1 LYS 112 HD2 -0.02 0.01 0.02 -0.04 1.69 1.66 3knnL1 LYS 112 HD3 -0.03 -0.02 0.02 -0.04 1.68 1.62 3knnL1 LYS 112 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 3knnL1 LYS 112 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.93 3knnL1 SER 113 H -0.15 0.10 0.03 -0.55 8.46 7.89 3knnL1 SER 113 HA -0.12 0.07 0.48 -0.75 4.49 4.16 3knnL1 SER 113 HB2 -0.46 0.02 0.16 -0.04 3.95 3.62 3knnL1 SER 113 HB3 -0.25 -0.02 0.09 -0.04 3.93 3.70 3knnL1 ARG 114 H -0.08 0.59 0.03 -0.55 8.46 8.45 3knnL1 ARG 114 HA -0.08 0.16 0.26 -0.75 4.34 3.92 3knnL1 ARG 114 HB2 -0.03 -0.05 -0.01 -0.04 1.90 1.77 3knnL1 ARG 114 HB3 -0.02 0.15 -0.16 -0.04 1.80 1.73 3knnL1 ARG 114 HG2 -0.01 0.00 -0.48 -0.04 1.67 1.14 3knnL1 ARG 114 HG3 -0.04 -0.13 -0.72 -0.04 1.67 0.73 3knnL1 ARG 114 HD2 -0.01 0.11 -0.05 -0.04 3.22 3.23 3knnL1 ARG 114 HD3 -0.02 0.10 0.03 -0.04 3.22 3.29 3knnL1 SER 115 H -0.05 0.02 -0.05 -0.55 8.46 7.83 3knnL1 SER 115 HA -0.01 0.02 0.34 -0.75 4.49 4.09 3knnL1 SER 115 HB2 -0.02 0.01 0.09 -0.04 3.95 3.99 3knnL1 SER 115 HB3 -0.03 -0.11 0.07 -0.04 3.93 3.81 3knnL1 LYS 116 H -0.05 -0.04 -0.32 -0.55 8.42 7.45 3knnL1 LYS 116 HA 0.10 0.04 0.43 -0.75 4.32 4.13 3knnL1 LYS 116 HB2 -0.07 0.10 -0.11 -0.04 1.87 1.75 3knnL1 LYS 116 HB3 0.20 -0.03 0.07 -0.04 1.79 1.99 3knnL1 LYS 116 HG2 0.01 0.01 -0.03 -0.04 1.46 1.41 3knnL1 LYS 116 HG3 -0.07 -0.07 -0.03 -0.04 1.46 1.24 3knnL1 LYS 116 HD2 -0.07 0.00 -0.01 -0.04 1.69 1.57 3knnL1 LYS 116 HD3 0.05 0.01 -0.01 -0.04 1.68 1.70 3knnL1 LYS 116 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.94 3knnL1 LYS 116 HE3 -0.04 -0.03 -0.01 -0.04 2.99 2.86 3knnL1 TYR 117 H 0.31 0.04 0.13 -0.55 8.29 8.22 3knnL1 TYR 117 HA 0.02 -0.11 0.34 -0.75 4.56 4.06 3knnL1 TYR 117 HB2 0.01 0.49 0.04 -0.04 3.06 3.55 3knnL1 TYR 117 HB3 0.02 -0.11 0.15 -0.04 2.98 2.99 3knnL1 TYR 117 HD2 0.01 -0.11 -0.12 -0.04 7.15 6.89 3knnL1 TYR 117 HE2 0.01 -0.02 -0.02 -0.04 6.85 6.77 3knnL1 GLY 118 H 0.09 -0.05 -0.45 -0.55 8.43 7.48 3knnL1 GLY 118 HA2 0.03 -0.02 0.32 -0.51 4.01 3.83 3knnL1 GLY 118 HA3 0.03 0.05 0.31 -0.51 4.01 3.90 3knnL1 THR 119 H 0.02 0.18 -0.10 -0.55 8.28 7.83 3knnL1 THR 119 HA 0.03 0.00 0.66 -0.75 4.39 4.32 3knnL1 THR 119 HB 0.02 -0.07 -0.13 -0.04 4.32 4.10 3knnL1 THR 119 HG23 0.02 0.02 -0.20 -0.04 1.22 1.02 3knnL1 LYS 120 H 0.01 0.09 0.03 -0.55 8.42 7.99 3knnL1 LYS 120 HA 0.00 -0.03 0.34 -0.75 4.32 3.88 3knnL1 LYS 120 HB2 0.01 -0.00 -0.01 -0.04 1.87 1.82 3knnL1 LYS 120 HB3 0.00 0.02 -0.01 -0.04 1.79 1.76 3knnL1 LYS 120 HG2 0.01 0.00 0.06 -0.04 1.46 1.49 3knnL1 LYS 120 HG3 0.01 -0.00 0.00 -0.04 1.46 1.43 3knnL1 LYS 120 HD2 0.00 -0.01 0.00 -0.04 1.69 1.65 3knnL1 LYS 120 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.59 3knnL1 LYS 120 HE2 0.00 0.04 -0.05 -0.04 2.99 2.95 3knnL1 LYS 120 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 3knnL1 LYS 121 H -0.00 0.01 0.14 -0.55 8.42 8.02 3knnL1 LYS 121 HA -0.00 0.21 0.51 -0.75 4.32 4.29 3knnL1 LYS 121 HB2 -0.01 -0.04 0.12 -0.04 1.87 1.91 3knnL1 LYS 121 HB3 -0.00 -0.09 0.14 -0.04 1.79 1.80 3knnL1 LYS 121 HG2 -0.00 0.21 -0.21 -0.04 1.46 1.41 3knnL1 LYS 121 HG3 -0.01 0.02 0.03 -0.04 1.46 1.46 3knnL1 LYS 121 HD2 -0.01 -0.06 0.01 -0.04 1.69 1.59 3knnL1 LYS 121 HD3 -0.00 -0.07 -0.03 -0.04 1.68 1.54 3knnL1 LYS 121 HE2 -0.00 0.15 -0.06 -0.04 2.99 3.03 3knnL1 LYS 121 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 3knnL1 PRO 122 HA 0.00 -0.10 0.36 -0.51 4.44 4.19 3knnL1 PRO 122 HB2 0.00 0.13 -0.02 -0.04 2.28 2.35 3knnL1 PRO 122 HB3 0.00 -0.03 0.11 -0.04 2.02 2.07 3knnL1 PRO 122 HG2 -0.00 0.00 0.07 -0.04 2.03 2.06 3knnL1 PRO 122 HG3 0.00 0.05 0.07 -0.04 2.03 2.12 3knnL1 PRO 122 HD2 -0.00 0.02 0.25 -0.04 3.68 3.90 3knnL1 PRO 122 HD3 0.00 0.30 0.26 -0.04 3.65 4.17 3knnL1 LYS 123 H 0.00 0.02 0.12 -0.55 8.42 8.01 3knnL1 LYS 123 HA 0.00 -0.02 0.37 -0.75 4.32 3.92 3knnL1 LYS 123 HB2 0.00 -0.03 0.12 -0.04 1.87 1.92 3knnL1 LYS 123 HB3 0.00 0.03 0.05 -0.04 1.79 1.83 3knnL1 LYS 123 HG2 0.00 0.03 -0.03 -0.04 1.46 1.42 3knnL1 LYS 123 HG3 0.00 0.03 -0.27 -0.04 1.46 1.17 3knnL1 LYS 123 HD2 0.00 -0.13 0.14 -0.04 1.69 1.66 3knnL1 LYS 123 HD3 0.00 -0.01 0.04 -0.04 1.68 1.68 3knnL1 LYS 123 HE2 0.00 -0.11 0.05 -0.04 2.99 2.89 3knnL1 LYS 123 HE3 0.00 -0.03 0.03 -0.04 2.99 2.96 3knnL1 GLU 124 H -0.00 0.01 0.14 -0.55 8.60 8.21 3knnL1 GLU 124 HA -0.00 0.07 0.38 -0.75 4.29 3.99 3knnL1 GLU 124 HB2 -0.00 -0.09 0.19 -0.04 2.09 2.15 3knnL1 GLU 124 HB3 -0.00 0.02 0.02 -0.04 1.99 1.99 3knnL1 GLU 124 HG2 -0.00 0.01 0.10 -0.04 2.34 2.41 3knnL1 GLU 124 HG3 -0.00 -0.04 0.06 -0.04 2.34 2.32 3knnL1 ALA 125 H -0.00 0.02 -0.08 -0.55 8.40 7.80 3knnL1 ALA 125 HA 0.00 0.14 0.65 -0.75 4.34 4.37 3knnL1 ALA 125 HB3 0.00 -0.05 -0.00 -0.04 1.41 1.32