============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 9 1.000 99.044 -33.530 226.116 -99.200 -91.000 HIS 13 0.900 85.144 -25.269 220.208 -99.200 -91.000 HIS 16 0.900 94.311 -26.471 229.803 -99.200 -91.000 TYR 17 0.840 98.276 -25.137 222.398 -99.200 -91.000 TYR 32 0.840 106.012 -35.954 225.832 -99.200 -91.000 TYR 38 0.840 101.441 -26.365 234.164 -99.200 -91.000 TYR 39 0.840 100.372 -21.156 226.776 -99.200 -91.000 TRP 48 1.040 98.863 -17.759 233.590 -99.200 -91.000 TRP6 48 1.020 100.312 -16.792 231.998 -99.200 -91.000 TYR 58 0.840 121.611 -31.501 228.362 -99.200 -91.000 TRP 59 1.040 116.169 -31.573 226.875 -99.200 -91.000 TRP6 59 1.020 117.062 -33.375 225.615 -99.200 -91.000 PHE 80 1.000 115.547 -17.648 225.262 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3knjP1 MET 1 HA 0.02 -0.06 0.20 -0.75 4.52 3.93 3knjP1 MET 1 HB2 0.03 0.02 0.06 -0.04 2.15 2.22 3knjP1 MET 1 HB3 0.02 -0.04 0.04 -0.04 2.03 2.00 3knjP1 MET 1 HG2 0.02 0.18 -0.75 -0.04 2.63 2.04 3knjP1 MET 1 HG3 0.02 -0.01 -0.11 -0.04 2.56 2.42 3knjP1 MET 1 HE3 0.01 0.01 -0.04 -0.04 2.10 2.04 3knjP1 VAL 2 H 0.03 0.13 0.11 -0.55 8.24 7.97 3knjP1 VAL 2 HA -0.02 -0.12 0.42 -0.75 4.13 3.65 3knjP1 VAL 2 HB 0.02 -0.11 0.08 -0.04 2.12 2.07 3knjP1 VAL 2 HG13 0.09 0.01 0.21 -0.04 0.97 1.25 3knjP1 VAL 2 HG23 -0.09 -0.00 -0.25 -0.04 0.95 0.57 3knjP1 LYS 3 H -0.04 0.40 0.46 -0.55 8.42 8.68 3knjP1 LYS 3 HA -0.01 0.31 0.82 -0.75 4.32 4.68 3knjP1 LYS 3 HB2 -0.03 -0.02 0.10 -0.04 1.87 1.89 3knjP1 LYS 3 HB3 -0.02 -0.12 0.10 -0.04 1.79 1.72 3knjP1 LYS 3 HG2 -0.00 0.10 -0.18 -0.04 1.46 1.33 3knjP1 LYS 3 HG3 -0.01 -0.05 0.07 -0.04 1.46 1.43 3knjP1 LYS 3 HD2 -0.01 -0.10 -0.00 -0.04 1.69 1.54 3knjP1 LYS 3 HD3 -0.00 0.13 0.01 -0.04 1.68 1.77 3knjP1 LYS 3 HE2 0.00 0.03 -0.05 -0.04 2.99 2.94 3knjP1 LYS 3 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.94 3knjP1 ILE 4 H -0.02 0.27 0.19 -0.55 8.25 8.14 3knjP1 ILE 4 HA -0.10 0.19 1.08 -0.75 4.18 4.60 3knjP1 ILE 4 HB 0.00 -0.03 0.14 -0.04 1.89 1.96 3knjP1 ILE 4 HG12 -0.13 -0.03 -0.05 -0.04 1.49 1.25 3knjP1 ILE 4 HG13 -0.01 0.18 -0.25 -0.04 1.21 1.08 3knjP1 ILE 4 HG23 -0.03 -0.03 -0.18 -0.04 0.93 0.66 3knjP1 ILE 4 HD13 0.08 -0.02 -0.15 -0.04 0.88 0.75 3knjP1 ARG 5 H -0.07 0.78 0.32 -0.55 8.46 8.95 3knjP1 ARG 5 HA -0.03 -0.01 0.71 -0.75 4.34 4.25 3knjP1 ARG 5 HB2 -0.01 -0.21 0.27 -0.04 1.90 1.90 3knjP1 ARG 5 HB3 -0.02 0.04 -0.27 -0.04 1.80 1.51 3knjP1 ARG 5 HG2 -0.03 0.06 -0.21 -0.04 1.67 1.45 3knjP1 ARG 5 HG3 -0.00 0.12 0.06 -0.04 1.67 1.80 3knjP1 ARG 5 HD2 -0.01 -0.06 -0.07 -0.04 3.22 3.04 3knjP1 ARG 5 HD3 -0.03 -0.05 -0.23 -0.04 3.22 2.88 3knjP1 LEU 6 H 0.01 0.10 0.17 -0.55 8.37 8.10 3knjP1 LEU 6 HA 0.08 0.19 0.65 -0.75 4.35 4.52 3knjP1 LEU 6 HB2 0.08 -0.01 0.08 -0.04 1.64 1.75 3knjP1 LEU 6 HB3 0.42 -0.05 -0.08 -0.04 1.64 1.89 3knjP1 LEU 6 HG 0.13 0.01 -0.15 -0.04 1.64 1.60 3knjP1 LEU 6 HD13 -0.05 0.03 -0.32 -0.04 0.93 0.54 3knjP1 LEU 6 HD23 -0.42 0.00 -0.07 -0.04 0.89 0.36 3knjP1 ALA 7 H 0.10 0.00 -0.06 -0.55 8.40 7.89 3knjP1 ALA 7 HA -0.10 0.10 0.65 -0.75 4.34 4.24 3knjP1 ALA 7 HB3 -0.13 0.07 -0.01 -0.04 1.41 1.30 3knjP1 ARG 8 H -0.13 0.07 -0.03 -0.55 8.46 7.82 3knjP1 ARG 8 HA -0.40 -0.10 0.23 -0.75 4.34 3.32 3knjP1 ARG 8 HB2 -0.29 -0.08 0.09 -0.04 1.90 1.58 3knjP1 ARG 8 HB3 -0.22 0.02 0.01 -0.04 1.80 1.56 3knjP1 ARG 8 HG2 -0.18 0.21 -0.08 -0.04 1.67 1.59 3knjP1 ARG 8 HG3 -0.38 -0.18 0.06 -0.04 1.67 1.13 3knjP1 ARG 8 HD2 -0.31 -0.08 0.01 -0.04 3.22 2.79 3knjP1 ARG 8 HD3 -0.11 0.01 -0.01 -0.04 3.22 3.06 3knjP1 PHE 9 H -0.10 0.03 0.01 -0.55 8.34 7.72 3knjP1 PHE 9 HA -0.03 0.13 0.58 -0.75 4.62 4.55 3knjP1 PHE 9 HB2 0.00 0.18 0.14 -0.04 3.15 3.43 3knjP1 PHE 9 HB3 -0.02 -0.22 0.27 -0.04 3.06 3.05 3knjP1 PHE 9 HD2 0.02 -0.05 0.07 -0.04 7.28 7.28 3knjP1 PHE 9 HE2 0.04 -0.06 0.07 -0.04 7.38 7.39 3knjP1 PHE 9 HZ 0.17 -0.01 0.01 -0.04 7.32 7.45 3knjP1 GLY 10 H 0.16 0.08 0.15 -0.55 8.43 8.27 3knjP1 GLY 10 HA2 -0.01 -0.02 0.35 -0.51 4.01 3.82 3knjP1 GLY 10 HA3 0.07 0.24 0.44 -0.51 4.01 4.25 3knjP1 SER 11 H 0.04 0.18 0.10 -0.55 8.46 8.24 3knjP1 SER 11 HA 0.00 0.19 0.75 -0.75 4.49 4.67 3knjP1 SER 11 HB2 0.01 -0.13 0.26 -0.04 3.95 4.05 3knjP1 SER 11 HB3 -0.00 0.02 0.12 -0.04 3.93 4.02 3knjP1 LYS 12 H -0.02 0.21 0.16 -0.55 8.42 8.21 3knjP1 LYS 12 HA -0.06 0.17 0.79 -0.75 4.32 4.46 3knjP1 LYS 12 HB2 -0.11 0.04 0.02 -0.04 1.87 1.79 3knjP1 LYS 12 HB3 -0.15 0.01 0.09 -0.04 1.79 1.69 3knjP1 LYS 12 HG2 -0.40 -0.09 0.07 -0.04 1.46 0.99 3knjP1 LYS 12 HG3 -0.24 0.02 0.02 -0.04 1.46 1.22 3knjP1 LYS 12 HD2 -0.49 0.00 -0.12 -0.04 1.69 1.04 3knjP1 LYS 12 HD3 -1.93 -0.01 -0.08 -0.04 1.68 -0.38 3knjP1 LYS 12 HE2 -0.23 0.00 -0.01 -0.04 2.99 2.71 3knjP1 LYS 12 HE3 -0.17 0.00 -0.01 -0.04 2.99 2.77 3knjP1 HIS 13 H 0.06 0.16 0.08 -0.55 8.41 8.18 3knjP1 HIS 13 HA 0.01 0.01 0.33 -0.75 4.63 4.23 3knjP1 HIS 13 HB2 0.01 0.27 -0.07 -0.04 3.26 3.43 3knjP1 HIS 13 HB3 0.01 0.00 0.22 -0.04 3.20 3.39 3knjP1 HIS 13 HD2 0.01 0.02 -0.04 -0.04 6.97 6.91 3knjP1 HIS 13 HE1 0.01 0.01 0.01 -0.04 7.75 7.73 3knjP1 ASN 14 H 0.07 0.04 -0.80 -0.55 8.53 7.29 3knjP1 ASN 14 HA 0.08 0.19 0.68 -0.75 4.76 4.96 3knjP1 ASN 14 HB2 0.08 0.13 -0.23 -0.04 2.88 2.82 3knjP1 ASN 14 HB3 0.07 -0.30 0.07 -0.04 2.79 2.59 3knjP1 ASN 14 HD21 0.09 0.01 0.03 -0.04 7.03 7.12 3knjP1 ASN 14 HD22 0.05 -0.10 0.05 -0.04 7.74 7.70 3knjP1 PRO 15 HA -0.09 0.07 0.32 -0.51 4.44 4.23 3knjP1 PRO 15 HB2 0.09 -0.00 -0.05 -0.04 2.28 2.28 3knjP1 PRO 15 HB3 0.18 -0.02 0.08 -0.04 2.02 2.21 3knjP1 PRO 15 HG2 0.10 0.07 -0.03 -0.04 2.03 2.14 3knjP1 PRO 15 HG3 0.07 0.02 0.00 -0.04 2.03 2.08 3knjP1 PRO 15 HD2 0.04 0.15 -0.05 -0.04 3.68 3.79 3knjP1 PRO 15 HD3 0.08 0.03 -0.40 -0.04 3.65 3.31 3knjP1 HIS 16 H -0.28 0.00 0.02 -0.55 8.41 7.60 3knjP1 HIS 16 HA 0.09 0.15 0.58 -0.75 4.63 4.69 3knjP1 HIS 16 HB2 0.02 0.04 -0.44 -0.04 3.26 2.84 3knjP1 HIS 16 HB3 0.09 -0.06 0.17 -0.04 3.20 3.36 3knjP1 HIS 16 HD2 0.06 0.01 -0.05 -0.04 6.97 6.96 3knjP1 HIS 16 HE1 0.02 -0.04 0.01 -0.04 7.75 7.69 3knjP1 TYR 17 H 0.58 0.07 0.17 -0.55 8.29 8.55 3knjP1 TYR 17 HA 0.17 0.07 0.33 -0.75 4.56 4.37 3knjP1 TYR 17 HB2 0.36 0.05 -0.02 -0.04 3.06 3.41 3knjP1 TYR 17 HB3 0.14 -0.10 -0.04 -0.04 2.98 2.93 3knjP1 TYR 17 HD2 0.08 0.01 -0.00 -0.04 7.15 7.19 3knjP1 TYR 17 HE2 0.04 0.04 -0.01 -0.04 6.85 6.88 3knjP1 ARG 18 H 0.27 0.13 0.03 -0.55 8.46 8.34 3knjP1 ARG 18 HA 0.29 -0.02 1.00 -0.75 4.34 4.87 3knjP1 ARG 18 HB2 0.38 0.00 0.04 -0.04 1.90 2.28 3knjP1 ARG 18 HB3 0.56 0.10 0.23 -0.04 1.80 2.64 3knjP1 ARG 18 HG2 0.07 0.21 -0.08 -0.04 1.67 1.84 3knjP1 ARG 18 HG3 0.15 -0.07 0.04 -0.04 1.67 1.75 3knjP1 ARG 18 HD2 0.25 0.05 0.02 -0.04 3.22 3.50 3knjP1 ARG 18 HD3 0.06 -0.07 0.00 -0.04 3.22 3.17 3knjP1 ILE 19 H 0.14 0.06 -0.06 -0.55 8.25 7.84 3knjP1 ILE 19 HA 0.02 0.05 0.32 -0.75 4.18 3.81 3knjP1 ILE 19 HB 0.00 0.00 -0.17 -0.04 1.89 1.68 3knjP1 ILE 19 HG12 0.05 -0.03 -0.34 -0.04 1.49 1.12 3knjP1 ILE 19 HG13 -0.05 0.07 -0.25 -0.04 1.21 0.94 3knjP1 ILE 19 HG23 -0.03 -0.01 -0.20 -0.04 0.93 0.64 3knjP1 ILE 19 HD13 -0.06 -0.03 -0.19 -0.04 0.88 0.56 3knjP1 VAL 20 H -0.07 0.60 0.43 -0.55 8.24 8.66 3knjP1 VAL 20 HA -0.16 0.01 0.70 -0.75 4.13 3.93 3knjP1 VAL 20 HB -0.36 0.23 -0.22 -0.04 2.12 1.73 3knjP1 VAL 20 HG13 -0.16 -0.01 -0.31 -0.04 0.97 0.44 3knjP1 VAL 20 HG23 -0.78 -0.03 -0.16 -0.04 0.95 -0.06 3knjP1 VAL 21 H -0.21 0.59 0.22 -0.55 8.24 8.30 3knjP1 VAL 21 HA -0.19 0.21 1.22 -0.75 4.13 4.62 3knjP1 VAL 21 HB -0.36 -0.04 -0.08 -0.04 2.12 1.60 3knjP1 VAL 21 HG13 -0.86 0.11 0.20 -0.04 0.97 0.38 3knjP1 VAL 21 HG23 -0.60 0.02 -0.08 -0.04 0.95 0.24 3knjP1 THR 22 H -0.12 0.38 0.17 -0.55 8.28 8.17 3knjP1 THR 22 HA -0.10 -0.04 0.79 -0.75 4.39 4.29 3knjP1 THR 22 HB 0.08 -0.06 0.04 -0.04 4.32 4.34 3knjP1 THR 22 HG23 -0.00 0.05 -0.23 -0.04 1.22 1.00 3knjP1 ASP 23 H -0.02 0.10 0.13 -0.55 8.40 8.07 3knjP1 ASP 23 HA -0.02 0.12 0.68 -0.75 4.63 4.65 3knjP1 ASP 23 HB2 -0.01 0.02 0.07 -0.04 2.71 2.76 3knjP1 ASP 23 HB3 -0.00 -0.03 0.08 -0.04 2.70 2.71 3knjP1 ALA 24 H -0.01 0.47 0.22 -0.55 8.40 8.53 3knjP1 ALA 24 HA -0.01 0.08 0.33 -0.75 4.34 3.99 3knjP1 ALA 24 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 3knjP1 ARG 25 H 0.00 0.06 -0.27 -0.55 8.46 7.70 3knjP1 ARG 25 HA 0.00 0.03 0.29 -0.75 4.34 3.91 3knjP1 ARG 25 HB2 0.00 -0.03 -0.05 -0.04 1.90 1.79 3knjP1 ARG 25 HB3 0.00 -0.02 0.06 -0.04 1.80 1.81 3knjP1 ARG 25 HG2 0.00 0.02 0.01 -0.04 1.67 1.67 3knjP1 ARG 25 HG3 0.01 0.01 0.01 -0.04 1.67 1.65 3knjP1 ARG 25 HD2 0.01 -0.02 0.00 -0.04 3.22 3.17 3knjP1 ARG 25 HD3 0.01 0.01 0.00 -0.04 3.22 3.20 3knjP1 ARG 26 H 0.00 0.61 -0.66 -0.55 8.46 7.86 3knjP1 ARG 26 HA 0.01 -0.07 0.58 -0.75 4.34 4.11 3knjP1 ARG 26 HB2 0.01 0.18 0.05 -0.04 1.90 2.10 3knjP1 ARG 26 HB3 0.02 -0.01 -0.03 -0.04 1.80 1.73 3knjP1 ARG 26 HG2 0.01 -0.06 -0.08 -0.04 1.67 1.49 3knjP1 ARG 26 HG3 0.00 -0.10 0.07 -0.04 1.67 1.60 3knjP1 ARG 26 HD2 0.01 -0.14 -0.07 -0.04 3.22 2.98 3knjP1 ARG 26 HD3 0.02 0.14 -0.16 -0.04 3.22 3.18 3knjP1 LYS 27 H 0.01 0.00 0.17 -0.55 8.42 8.04 3knjP1 LYS 27 HA 0.00 0.05 0.35 -0.75 4.32 3.97 3knjP1 LYS 27 HB2 -0.00 -0.07 -0.03 -0.04 1.87 1.73 3knjP1 LYS 27 HB3 0.00 0.04 0.12 -0.04 1.79 1.91 3knjP1 LYS 27 HG2 0.01 -0.04 0.20 -0.04 1.46 1.58 3knjP1 LYS 27 HG3 0.01 -0.05 -0.01 -0.04 1.46 1.36 3knjP1 LYS 27 HD2 0.00 0.04 0.05 -0.04 1.69 1.74 3knjP1 LYS 27 HD3 0.00 -0.01 0.03 -0.04 1.68 1.67 3knjP1 LYS 27 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.90 3knjP1 LYS 27 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 3knjP1 ARG 28 H -0.01 0.05 0.15 -0.55 8.46 8.10 3knjP1 ARG 28 HA -0.01 0.19 0.44 -0.75 4.34 4.20 3knjP1 ARG 28 HB2 -0.01 0.02 0.16 -0.04 1.90 2.04 3knjP1 ARG 28 HB3 -0.02 -0.10 0.22 -0.04 1.80 1.87 3knjP1 ARG 28 HG2 -0.07 -0.03 -0.01 -0.04 1.67 1.52 3knjP1 ARG 28 HG3 -0.05 0.12 -0.15 -0.04 1.67 1.55 3knjP1 ARG 28 HD2 0.01 -0.17 -0.02 -0.04 3.22 3.01 3knjP1 ARG 28 HD3 0.02 0.05 0.03 -0.04 3.22 3.28 3knjP1 ASP 29 H -0.04 0.02 0.01 -0.55 8.40 7.85 3knjP1 ASP 29 HA -0.11 0.17 0.44 -0.75 4.63 4.38 3knjP1 ASP 29 HB2 -0.06 -0.11 0.07 -0.04 2.71 2.57 3knjP1 ASP 29 HB3 -0.08 0.05 0.17 -0.04 2.70 2.80 3knjP1 GLY 30 H 0.01 0.22 -1.29 -0.55 8.43 6.83 3knjP1 GLY 30 HA2 0.02 -0.04 0.25 -0.51 4.01 3.74 3knjP1 GLY 30 HA3 0.03 -0.07 0.23 -0.51 4.01 3.68 3knjP1 LYS 31 H 0.01 -0.05 0.08 -0.55 8.42 7.91 3knjP1 LYS 31 HA -0.15 0.12 0.40 -0.75 4.32 3.93 3knjP1 LYS 31 HB2 -0.05 -0.02 0.12 -0.04 1.87 1.88 3knjP1 LYS 31 HB3 -0.02 -0.04 0.03 -0.04 1.79 1.71 3knjP1 LYS 31 HG2 -0.12 -0.24 0.10 -0.04 1.46 1.16 3knjP1 LYS 31 HG3 -0.18 0.08 0.11 -0.04 1.46 1.43 3knjP1 LYS 31 HD2 -0.05 -0.01 0.02 -0.04 1.69 1.61 3knjP1 LYS 31 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.56 3knjP1 LYS 31 HE2 -0.06 0.06 -0.02 -0.04 2.99 2.93 3knjP1 LYS 31 HE3 -0.08 0.02 0.02 -0.04 2.99 2.92 3knjP1 TYR 32 H -0.19 0.20 0.07 -0.55 8.29 7.82 3knjP1 TYR 32 HA -0.05 -0.09 0.37 -0.75 4.56 4.04 3knjP1 TYR 32 HB2 -0.05 -0.04 -0.25 -0.04 3.06 2.67 3knjP1 TYR 32 HB3 -0.02 0.35 -0.09 -0.04 2.98 3.18 3knjP1 TYR 32 HD2 0.02 0.18 -0.48 -0.04 7.15 6.83 3knjP1 TYR 32 HE2 0.13 -0.02 -0.08 -0.04 6.85 6.84 3knjP1 ILE 33 H -0.01 0.13 0.32 -0.55 8.25 8.14 3knjP1 ILE 33 HA 0.02 -0.03 0.44 -0.75 4.18 3.85 3knjP1 ILE 33 HB -0.46 0.08 0.28 -0.04 1.89 1.75 3knjP1 ILE 33 HG12 -0.16 -0.03 0.25 -0.04 1.49 1.51 3knjP1 ILE 33 HG13 -0.25 0.02 0.02 -0.04 1.21 0.96 3knjP1 ILE 33 HG23 0.03 -0.01 -0.03 -0.04 0.93 0.88 3knjP1 ILE 33 HD13 -0.00 -0.03 0.05 -0.04 0.88 0.85 3knjP1 GLU 34 H -0.17 0.38 0.19 -0.55 8.60 8.45 3knjP1 GLU 34 HA 0.19 0.19 0.86 -0.75 4.29 4.78 3knjP1 GLU 34 HB2 0.27 0.01 -0.18 -0.04 2.09 2.15 3knjP1 GLU 34 HB3 0.09 -0.04 -0.01 -0.04 1.99 1.99 3knjP1 GLU 34 HG2 0.17 0.30 -0.11 -0.04 2.34 2.66 3knjP1 GLU 34 HG3 0.17 -0.06 0.15 -0.04 2.34 2.56 3knjP1 LYS 35 H 0.16 0.15 0.17 -0.55 8.42 8.35 3knjP1 LYS 35 HA -0.13 0.20 0.76 -0.75 4.32 4.39 3knjP1 LYS 35 HB2 0.07 0.06 0.08 -0.04 1.87 2.04 3knjP1 LYS 35 HB3 0.12 -0.04 0.11 -0.04 1.79 1.93 3knjP1 LYS 35 HG2 0.06 -0.18 -0.16 -0.04 1.46 1.14 3knjP1 LYS 35 HG3 0.00 0.29 0.12 -0.04 1.46 1.83 3knjP1 LYS 35 HD2 0.07 0.06 -0.01 -0.04 1.69 1.77 3knjP1 LYS 35 HD3 0.08 -0.03 -0.03 -0.04 1.68 1.66 3knjP1 LYS 35 HE2 0.14 -0.09 -0.11 -0.04 2.99 2.88 3knjP1 LYS 35 HE3 0.13 0.11 -0.13 -0.04 2.99 3.05 3knjP1 ILE 36 H -0.01 0.46 0.09 -0.55 8.25 8.24 3knjP1 ILE 36 HA 0.05 0.16 0.84 -0.75 4.18 4.48 3knjP1 ILE 36 HB 0.05 -0.07 0.05 -0.04 1.89 1.89 3knjP1 ILE 36 HG12 -0.02 0.08 -0.35 -0.04 1.49 1.15 3knjP1 ILE 36 HG13 -0.01 -0.01 -0.30 -0.04 1.21 0.85 3knjP1 ILE 36 HG23 0.09 0.02 -0.49 -0.04 0.93 0.51 3knjP1 ILE 36 HD13 -0.01 0.00 -0.24 -0.04 0.88 0.59 3knjP1 GLY 37 H 0.04 0.17 0.10 -0.55 8.43 8.19 3knjP1 GLY 37 HA2 -0.01 -0.06 0.33 -0.51 4.01 3.75 3knjP1 GLY 37 HA3 -0.07 0.30 0.89 -0.51 4.01 4.62 3knjP1 TYR 38 H -0.40 0.20 0.32 -0.55 8.29 7.85 3knjP1 TYR 38 HA 0.12 0.07 1.14 -0.75 4.56 5.14 3knjP1 TYR 38 HB2 0.14 0.04 0.18 -0.04 3.06 3.38 3knjP1 TYR 38 HB3 0.06 0.00 0.01 -0.04 2.98 3.01 3knjP1 TYR 38 HD2 0.07 0.02 -0.16 -0.04 7.15 7.05 3knjP1 TYR 38 HE2 0.02 0.18 -0.04 -0.04 6.85 6.97 3knjP1 TYR 39 H 0.47 0.51 0.34 -0.55 8.29 9.06 3knjP1 TYR 39 HA 0.18 0.29 0.81 -0.75 4.56 5.08 3knjP1 TYR 39 HB2 0.08 0.12 -0.23 -0.04 3.06 2.99 3knjP1 TYR 39 HB3 0.20 -0.10 -0.12 -0.04 2.98 2.91 3knjP1 TYR 39 HD2 0.12 -0.00 -0.05 -0.04 7.15 7.17 3knjP1 TYR 39 HE2 0.15 0.01 -0.11 -0.04 6.85 6.85 3knjP1 ASP 40 H -0.05 0.61 0.24 -0.55 8.40 8.65 3knjP1 ASP 40 HA -0.45 0.18 0.90 -0.75 4.63 4.51 3knjP1 ASP 40 HB2 -0.17 0.13 0.01 -0.04 2.71 2.64 3knjP1 ASP 40 HB3 0.10 -0.00 0.32 -0.04 2.70 3.07 3knjP1 PRO 41 HA -0.24 0.13 0.35 -0.51 4.44 4.17 3knjP1 PRO 41 HB2 0.01 0.07 0.06 -0.04 2.28 2.38 3knjP1 PRO 41 HB3 0.09 0.02 0.06 -0.04 2.02 2.15 3knjP1 PRO 41 HG2 -0.01 0.08 -0.10 -0.04 2.03 1.96 3knjP1 PRO 41 HG3 0.32 -0.01 -0.01 -0.04 2.03 2.29 3knjP1 PRO 41 HD2 -0.23 0.17 0.05 -0.04 3.68 3.62 3knjP1 PRO 41 HD3 -0.54 0.11 -0.08 -0.04 3.65 3.09 3knjP1 ARG 42 H -0.20 -0.10 -0.91 -0.55 8.46 6.69 3knjP1 ARG 42 HA -0.10 0.22 0.80 -0.75 4.34 4.51 3knjP1 ARG 42 HB2 -0.08 -0.10 -0.05 -0.04 1.90 1.62 3knjP1 ARG 42 HB3 -0.06 0.06 0.02 -0.04 1.80 1.77 3knjP1 ARG 42 HG2 -0.06 -0.03 -0.39 -0.04 1.67 1.14 3knjP1 ARG 42 HG3 -0.10 0.03 -0.12 -0.04 1.67 1.43 3knjP1 ARG 42 HD2 -0.03 0.02 -0.02 -0.04 3.22 3.15 3knjP1 ARG 42 HD3 -0.01 -0.01 -0.07 -0.04 3.22 3.09 3knjP1 LYS 43 H -0.10 0.27 0.06 -0.55 8.42 8.10 3knjP1 LYS 43 HA 0.21 0.00 0.43 -0.75 4.32 4.21 3knjP1 LYS 43 HB2 -0.49 0.17 0.21 -0.04 1.87 1.72 3knjP1 LYS 43 HB3 -1.24 -0.04 0.17 -0.04 1.79 0.64 3knjP1 LYS 43 HG2 -1.92 -0.01 -0.07 -0.04 1.46 -0.59 3knjP1 LYS 43 HG3 -0.45 0.09 -0.06 -0.04 1.46 1.01 3knjP1 LYS 43 HD2 -0.25 -0.20 -1.05 -0.04 1.69 0.14 3knjP1 LYS 43 HD3 -0.39 0.11 -0.34 -0.04 1.68 1.02 3knjP1 LYS 43 HE2 -0.51 -0.03 -0.10 -0.04 2.99 2.30 3knjP1 LYS 43 HE3 -0.16 -0.04 -0.15 -0.04 2.99 2.60 3knjP1 THR 44 H 0.01 0.02 -0.14 -0.55 8.28 7.62 3knjP1 THR 44 HA -0.00 0.19 0.38 -0.75 4.39 4.21 3knjP1 THR 44 HB 0.04 0.03 0.16 -0.04 4.32 4.51 3knjP1 THR 44 HG23 -0.00 -0.02 -0.06 -0.04 1.22 1.09 3knjP1 THR 45 H 0.14 0.31 -1.03 -0.55 8.28 7.14 3knjP1 THR 45 HA 0.10 0.17 0.47 -0.75 4.39 4.38 3knjP1 THR 45 HB 0.11 0.24 -0.13 -0.04 4.32 4.50 3knjP1 THR 45 HG23 0.22 -0.08 -0.31 -0.04 1.22 1.01 3knjP1 PRO 46 HA 0.32 0.10 0.42 -0.51 4.44 4.77 3knjP1 PRO 46 HB2 0.11 0.02 0.03 -0.04 2.28 2.40 3knjP1 PRO 46 HB3 0.13 0.05 0.16 -0.04 2.02 2.31 3knjP1 PRO 46 HG2 0.07 0.05 0.07 -0.04 2.03 2.18 3knjP1 PRO 46 HG3 0.09 0.06 0.07 -0.04 2.03 2.22 3knjP1 PRO 46 HD2 0.09 0.11 0.16 -0.04 3.68 4.00 3knjP1 PRO 46 HD3 0.09 0.16 0.12 -0.04 3.65 3.97 3knjP1 ASP 47 H 0.23 -0.05 -1.34 -0.55 8.40 6.69 3knjP1 ASP 47 HA 0.00 0.22 0.80 -0.75 4.63 4.90 3knjP1 ASP 47 HB2 0.15 -0.01 -0.06 -0.04 2.71 2.75 3knjP1 ASP 47 HB3 0.18 -0.01 0.10 -0.04 2.70 2.93 3knjP1 TRP 48 H 0.53 0.36 -0.05 -0.55 7.97 8.27 3knjP1 TRP 48 HA 0.15 0.00 0.33 -0.75 4.62 4.35 3knjP1 TRP 48 HB2 -0.00 0.07 0.22 -0.04 3.23 3.48 3knjP1 TRP 48 HB3 0.02 -0.19 0.24 -0.04 3.23 3.26 3knjP1 TRP 48 HD1 0.05 0.22 0.06 -0.04 7.22 7.50 3knjP1 TRP 48 HE1 0.03 0.03 -0.01 -0.04 10.20 10.21 3knjP1 TRP 48 HE3 0.19 -0.06 -0.14 -0.04 7.59 7.53 3knjP1 TRP 48 HZ2 0.03 -0.00 -0.01 -0.04 7.44 7.42 3knjP1 TRP 48 HZ3 0.16 -0.02 -0.06 -0.04 7.13 7.16 3knjP1 TRP 48 HH2 0.04 0.00 -0.02 -0.04 7.19 7.17 3knjP1 LEU 49 H -0.67 0.13 -0.45 -0.55 8.37 6.83 3knjP1 LEU 49 HA -0.24 0.17 0.68 -0.75 4.35 4.21 3knjP1 LEU 49 HB2 0.13 -0.04 -0.03 -0.04 1.64 1.66 3knjP1 LEU 49 HB3 -0.98 -0.05 -0.00 -0.04 1.64 0.56 3knjP1 LEU 49 HG -0.34 -0.04 -0.22 -0.04 1.64 1.00 3knjP1 LEU 49 HD13 -0.15 -0.00 -0.13 -0.04 0.93 0.61 3knjP1 LEU 49 HD23 -0.18 0.05 0.02 -0.04 0.89 0.74 3knjP1 LYS 50 H -1.15 0.14 0.12 -0.55 8.42 6.98 3knjP1 LYS 50 HA -0.34 0.17 0.84 -0.75 4.32 4.24 3knjP1 LYS 50 HB2 -0.53 0.04 0.03 -0.04 1.87 1.37 3knjP1 LYS 50 HB3 -0.86 -0.14 0.16 -0.04 1.79 0.92 3knjP1 LYS 50 HG2 -0.14 0.05 0.01 -0.04 1.46 1.34 3knjP1 LYS 50 HG3 -0.02 0.01 -0.02 -0.04 1.46 1.38 3knjP1 LYS 50 HD2 0.00 -0.05 -0.10 -0.04 1.69 1.50 3knjP1 LYS 50 HD3 -0.10 -0.01 -0.43 -0.04 1.68 1.09 3knjP1 LYS 50 HE2 -0.02 0.03 -0.13 -0.04 2.99 2.83 3knjP1 LYS 50 HE3 0.02 0.01 -0.07 -0.04 2.99 2.92 3knjP1 VAL 51 H -0.19 0.25 0.18 -0.55 8.24 7.94 3knjP1 VAL 51 HA -0.12 0.23 1.05 -0.75 4.13 4.54 3knjP1 VAL 51 HB -0.12 0.01 0.17 -0.04 2.12 2.14 3knjP1 VAL 51 HG13 -0.07 -0.01 -0.20 -0.04 0.97 0.64 3knjP1 VAL 51 HG23 -0.15 0.07 -0.23 -0.04 0.95 0.60 3knjP1 ASP 52 H -0.04 0.66 0.12 -0.55 8.40 8.59 3knjP1 ASP 52 HA -0.03 0.10 0.66 -0.75 4.63 4.61 3knjP1 ASP 52 HB2 0.00 0.02 0.03 -0.04 2.71 2.73 3knjP1 ASP 52 HB3 0.02 0.09 0.19 -0.04 2.70 2.96 3knjP1 VAL 53 H -0.05 0.55 -0.04 -0.55 8.24 8.15 3knjP1 VAL 53 HA -0.06 0.03 0.18 -0.75 4.13 3.53 3knjP1 VAL 53 HB -0.05 0.03 -0.07 -0.04 2.12 1.98 3knjP1 VAL 53 HG13 -0.07 0.03 -0.03 -0.04 0.97 0.86 3knjP1 VAL 53 HG23 -0.04 0.01 0.13 -0.04 0.95 1.01 3knjP1 GLU 54 H -0.02 0.03 -0.35 -0.55 8.60 7.72 3knjP1 GLU 54 HA -0.01 0.09 0.35 -0.75 4.29 3.96 3knjP1 GLU 54 HB2 -0.00 -0.05 0.10 -0.04 2.09 2.10 3knjP1 GLU 54 HB3 -0.00 0.01 0.04 -0.04 1.99 2.00 3knjP1 GLU 54 HG2 -0.01 0.02 0.04 -0.04 2.34 2.35 3knjP1 GLU 54 HG3 -0.01 0.00 0.03 -0.04 2.34 2.32 3knjP1 ARG 55 H 0.03 0.12 0.02 -0.55 8.46 8.08 3knjP1 ARG 55 HA 0.05 -0.03 0.35 -0.75 4.34 3.95 3knjP1 ARG 55 HB2 0.11 0.08 0.12 -0.04 1.90 2.17 3knjP1 ARG 55 HB3 0.24 0.01 -0.04 -0.04 1.80 1.97 3knjP1 ARG 55 HG2 0.04 -0.03 0.09 -0.04 1.67 1.73 3knjP1 ARG 55 HG3 0.09 0.06 0.04 -0.04 1.67 1.83 3knjP1 ARG 55 HD2 -0.01 -0.06 0.01 -0.04 3.22 3.12 3knjP1 ARG 55 HD3 -0.02 0.02 0.02 -0.04 3.22 3.20 3knjP1 ALA 56 H 0.06 0.36 -0.34 -0.55 8.40 7.94 3knjP1 ALA 56 HA 0.16 -0.04 0.15 -0.75 4.34 3.85 3knjP1 ALA 56 HB3 -0.02 0.05 -0.10 -0.04 1.41 1.29 3knjP1 ARG 57 H 0.01 0.69 -0.48 -0.55 8.46 8.14 3knjP1 ARG 57 HA -0.05 -0.00 0.40 -0.75 4.34 3.93 3knjP1 ARG 57 HB2 0.00 -0.06 0.22 -0.04 1.90 2.02 3knjP1 ARG 57 HB3 -0.04 -0.10 0.03 -0.04 1.80 1.66 3knjP1 ARG 57 HG2 -0.04 0.41 0.20 -0.04 1.67 2.19 3knjP1 ARG 57 HG3 -0.03 -0.13 0.06 -0.04 1.67 1.53 3knjP1 ARG 57 HD2 -0.07 -0.05 -0.02 -0.04 3.22 3.03 3knjP1 ARG 57 HD3 -0.12 -0.07 -0.07 -0.04 3.22 2.91 3knjP1 TYR 58 H 0.08 0.23 0.07 -0.55 8.29 8.11 3knjP1 TYR 58 HA -0.11 -0.02 0.34 -0.75 4.56 4.01 3knjP1 TYR 58 HB2 -0.19 -0.02 0.14 -0.04 3.06 2.94 3knjP1 TYR 58 HB3 -0.35 0.03 0.18 -0.04 2.98 2.81 3knjP1 TYR 58 HD2 -0.73 0.01 -0.13 -0.04 7.15 6.26 3knjP1 TYR 58 HE2 -0.51 0.01 -0.09 -0.04 6.85 6.23 3knjP1 TRP 59 H 0.20 0.31 -0.15 -0.55 7.97 7.79 3knjP1 TRP 59 HA 0.12 -0.01 0.15 -0.75 4.62 4.12 3knjP1 TRP 59 HB2 0.07 0.07 -0.15 -0.04 3.23 3.19 3knjP1 TRP 59 HB3 0.06 0.03 -0.03 -0.04 3.23 3.26 3knjP1 TRP 59 HD1 0.07 0.00 -0.22 -0.04 7.22 7.03 3knjP1 TRP 59 HE1 0.03 -0.02 -0.08 -0.04 10.20 10.09 3knjP1 TRP 59 HE3 0.13 0.08 -0.09 -0.04 7.59 7.68 3knjP1 TRP 59 HZ2 0.02 -0.00 -0.07 -0.04 7.44 7.35 3knjP1 TRP 59 HZ3 0.11 0.02 -0.05 -0.04 7.13 7.18 3knjP1 TRP 59 HH2 0.06 -0.02 -0.03 -0.04 7.19 7.16 3knjP1 LEU 60 H 0.02 0.60 -1.06 -0.55 8.37 7.38 3knjP1 LEU 60 HA 0.08 0.02 0.78 -0.75 4.35 4.48 3knjP1 LEU 60 HB2 -0.01 0.23 0.21 -0.04 1.64 2.03 3knjP1 LEU 60 HB3 0.03 -0.15 0.01 -0.04 1.64 1.49 3knjP1 LEU 60 HG 0.04 0.65 0.04 -0.04 1.64 2.33 3knjP1 LEU 60 HD13 -0.08 -0.06 -0.07 -0.04 0.93 0.68 3knjP1 LEU 60 HD23 0.09 -0.04 -0.13 -0.04 0.89 0.77 3knjP1 SER 61 H -0.14 0.49 0.29 -0.55 8.46 8.55 3knjP1 SER 61 HA -0.08 0.00 0.43 -0.75 4.49 4.09 3knjP1 SER 61 HB2 -0.22 -0.05 0.04 -0.04 3.95 3.68 3knjP1 SER 61 HB3 -0.13 -0.04 0.11 -0.04 3.93 3.83 3knjP1 VAL 62 H -0.18 0.26 -0.64 -0.55 8.24 7.13 3knjP1 VAL 62 HA -0.09 0.12 0.74 -0.75 4.13 4.15 3knjP1 VAL 62 HB 0.05 -0.01 0.10 -0.04 2.12 2.21 3knjP1 VAL 62 HG13 -0.35 -0.02 -0.12 -0.04 0.97 0.44 3knjP1 VAL 62 HG23 0.04 0.08 -0.28 -0.04 0.95 0.75 3knjP1 GLY 63 H -0.00 0.68 -0.42 -0.55 8.43 8.14 3knjP1 GLY 63 HA2 0.04 -0.05 0.41 -0.51 4.01 3.89 3knjP1 GLY 63 HA3 0.04 -0.02 0.35 -0.51 4.01 3.87 3knjP1 ALA 64 H 0.07 0.02 0.09 -0.55 8.40 8.02 3knjP1 ALA 64 HA 0.05 0.35 0.56 -0.75 4.34 4.56 3knjP1 ALA 64 HB3 0.11 0.04 -0.09 -0.04 1.41 1.44 3knjP1 GLN 65 H 0.04 0.07 0.10 -0.55 8.47 8.13 3knjP1 GLN 65 HA 0.05 0.03 0.41 -0.75 4.36 4.09 3knjP1 GLN 65 HB2 0.02 -0.02 0.04 -0.04 2.15 2.15 3knjP1 GLN 65 HB3 0.02 0.02 0.11 -0.04 2.02 2.12 3knjP1 GLN 65 HG2 0.03 0.02 0.10 -0.04 2.40 2.51 3knjP1 GLN 65 HG3 0.02 -0.01 0.05 -0.04 2.39 2.41 3knjP1 GLN 65 HE21 0.02 0.01 0.03 -0.04 6.97 7.00 3knjP1 GLN 65 HE22 0.02 -0.01 0.03 -0.04 7.69 7.69 3knjP1 PRO 66 HA 0.01 0.08 1.04 -0.51 4.44 5.06 3knjP1 PRO 66 HB2 0.04 -0.14 0.09 -0.04 2.28 2.23 3knjP1 PRO 66 HB3 0.01 0.16 0.24 -0.04 2.02 2.39 3knjP1 PRO 66 HG2 0.09 -0.03 0.02 -0.04 2.03 2.07 3knjP1 PRO 66 HG3 0.05 0.30 0.04 -0.04 2.03 2.37 3knjP1 PRO 66 HD2 0.09 0.01 0.21 -0.04 3.68 3.94 3knjP1 PRO 66 HD3 0.08 0.09 0.14 -0.04 3.65 3.91 3knjP1 THR 67 H -0.01 0.32 0.35 -0.55 8.28 8.40 3knjP1 THR 67 HA -0.01 0.15 0.43 -0.75 4.39 4.21 3knjP1 THR 67 HB -0.03 -0.63 0.18 -0.04 4.32 3.80 3knjP1 THR 67 HG23 -0.02 0.02 0.16 -0.04 1.22 1.34 3knjP1 ASP 68 H -0.02 0.19 0.21 -0.55 8.40 8.23 3knjP1 ASP 68 HA -0.03 0.18 0.47 -0.75 4.63 4.49 3knjP1 ASP 68 HB2 -0.02 -0.03 0.13 -0.04 2.71 2.74 3knjP1 ASP 68 HB3 -0.03 0.03 0.08 -0.04 2.70 2.74 3knjP1 THR 69 H -0.04 -0.08 -0.37 -0.55 8.28 7.24 3knjP1 THR 69 HA -0.05 0.21 0.68 -0.75 4.39 4.47 3knjP1 THR 69 HB -0.06 0.07 0.02 -0.04 4.32 4.31 3knjP1 THR 69 HG23 -0.05 -0.05 0.07 -0.04 1.22 1.15 3knjP1 ALA 70 H -0.05 -0.05 -0.05 -0.55 8.40 7.70 3knjP1 ALA 70 HA -0.09 0.05 0.25 -0.75 4.34 3.80 3knjP1 ALA 70 HB3 -0.03 0.01 0.12 -0.04 1.41 1.47 3knjP1 ARG 71 H 0.00 0.58 -0.22 -0.55 8.46 8.27 3knjP1 ARG 71 HA 0.12 0.04 0.23 -0.75 4.34 3.98 3knjP1 ARG 71 HB2 0.10 -0.05 -0.03 -0.04 1.90 1.88 3knjP1 ARG 71 HB3 0.08 0.09 0.03 -0.04 1.80 1.96 3knjP1 ARG 71 HG2 -0.02 -0.08 -0.13 -0.04 1.67 1.41 3knjP1 ARG 71 HG3 -0.04 0.01 -0.12 -0.04 1.67 1.47 3knjP1 ARG 71 HD2 -0.01 0.21 -0.15 -0.04 3.22 3.22 3knjP1 ARG 71 HD3 -0.05 -0.08 0.03 -0.04 3.22 3.08 3knjP1 ARG 72 H -0.02 0.17 -0.61 -0.55 8.46 7.45 3knjP1 ARG 72 HA -0.00 -0.04 0.31 -0.75 4.34 3.85 3knjP1 ARG 72 HB2 -0.03 0.08 0.17 -0.04 1.90 2.08 3knjP1 ARG 72 HB3 -0.06 0.19 0.16 -0.04 1.80 2.06 3knjP1 ARG 72 HG2 -0.01 0.00 -0.32 -0.04 1.67 1.30 3knjP1 ARG 72 HG3 -0.01 -0.04 0.01 -0.04 1.67 1.58 3knjP1 ARG 72 HD2 0.00 -0.02 -0.04 -0.04 3.22 3.13 3knjP1 ARG 72 HD3 -0.02 -0.01 0.02 -0.04 3.22 3.16 3knjP1 LEU 73 H -0.09 0.42 -0.15 -0.55 8.37 8.01 3knjP1 LEU 73 HA -0.06 -0.01 0.26 -0.75 4.35 3.78 3knjP1 LEU 73 HB2 -0.18 0.12 -0.01 -0.04 1.64 1.53 3knjP1 LEU 73 HB3 -0.23 -0.01 -0.01 -0.04 1.64 1.36 3knjP1 LEU 73 HG -0.27 0.08 -0.00 -0.04 1.64 1.41 3knjP1 LEU 73 HD13 -1.10 -0.03 -0.10 -0.04 0.93 -0.35 3knjP1 LEU 73 HD23 -0.14 -0.01 -0.07 -0.04 0.89 0.63 3knjP1 LEU 74 H 0.03 0.40 -0.79 -0.55 8.37 7.46 3knjP1 LEU 74 HA -0.04 0.05 0.38 -0.75 4.35 3.99 3knjP1 LEU 74 HB2 0.18 0.20 0.20 -0.04 1.64 2.19 3knjP1 LEU 74 HB3 -0.05 -0.10 -0.08 -0.04 1.64 1.36 3knjP1 LEU 74 HG -0.02 0.01 -0.23 -0.04 1.64 1.36 3knjP1 LEU 74 HD13 0.04 -0.04 -0.19 -0.04 0.93 0.71 3knjP1 LEU 74 HD23 -0.07 -0.00 -0.15 -0.04 0.89 0.63 3knjP1 ARG 75 H 0.30 0.52 0.10 -0.55 8.46 8.83 3knjP1 ARG 75 HA 0.44 -0.24 0.35 -0.75 4.34 4.14 3knjP1 ARG 75 HB2 0.14 0.04 0.10 -0.04 1.90 2.14 3knjP1 ARG 75 HB3 0.08 0.07 0.11 -0.04 1.80 2.02 3knjP1 ARG 75 HG2 0.14 -0.08 -0.01 -0.04 1.67 1.67 3knjP1 ARG 75 HG3 0.01 -0.01 0.01 -0.04 1.67 1.64 3knjP1 ARG 75 HD2 0.01 0.02 -0.05 -0.04 3.22 3.16 3knjP1 ARG 75 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.12 3knjP1 GLN 76 H 0.05 0.63 -0.28 -0.55 8.47 8.32 3knjP1 GLN 76 HA 0.04 -0.07 0.43 -0.75 4.36 4.00 3knjP1 GLN 76 HB2 0.05 -0.08 0.04 -0.04 2.15 2.12 3knjP1 GLN 76 HB3 0.03 0.09 0.05 -0.04 2.02 2.15 3knjP1 GLN 76 HG2 0.02 0.06 0.03 -0.04 2.40 2.48 3knjP1 GLN 76 HG3 0.09 -0.06 0.01 -0.04 2.39 2.39 3knjP1 GLN 76 HE21 0.23 -0.04 -0.04 -0.04 6.97 7.07 3knjP1 GLN 76 HE22 0.10 -0.00 -0.05 -0.04 7.69 7.69 3knjP1 ALA 77 H 0.01 0.11 0.45 -0.55 8.40 8.43 3knjP1 ALA 77 HA -0.05 -0.04 0.34 -0.75 4.34 3.83 3knjP1 ALA 77 HB3 -0.07 0.13 0.12 -0.04 1.41 1.54 3knjP1 GLY 78 H 0.01 0.00 0.37 -0.55 8.43 8.26 3knjP1 GLY 78 HA2 0.02 -0.05 0.38 -0.51 4.01 3.85 3knjP1 GLY 78 HA3 -0.01 0.03 0.39 -0.51 4.01 3.91 3knjP1 VAL 79 H -0.01 0.19 -0.24 -0.55 8.24 7.63 3knjP1 VAL 79 HA -0.14 0.18 0.58 -0.75 4.13 4.00 3knjP1 VAL 79 HB -0.46 -0.29 -0.06 -0.04 2.12 1.28 3knjP1 VAL 79 HG13 -0.45 0.02 -0.16 -0.04 0.97 0.33 3knjP1 VAL 79 HG23 -0.11 0.07 -0.27 -0.04 0.95 0.59 3knjP1 PHE 80 H -0.12 0.04 0.00 -0.55 8.34 7.71 3knjP1 PHE 80 HA -0.00 0.12 0.16 -0.75 4.62 4.14 3knjP1 PHE 80 HB2 -0.01 -0.04 0.01 -0.04 3.15 3.07 3knjP1 PHE 80 HB3 -0.01 0.02 0.08 -0.04 3.06 3.11 3knjP1 PHE 80 HD2 -0.01 -0.02 0.03 -0.04 7.28 7.24 3knjP1 PHE 80 HE2 -0.01 0.00 -0.01 -0.04 7.38 7.32 3knjP1 PHE 80 HZ -0.01 0.01 -0.02 -0.04 7.32 7.26 3knjP1 ARG 81 H 0.06 -0.03 -0.93 -0.55 8.46 7.01 3knjP1 ARG 81 HA 0.06 -0.06 0.43 -0.75 4.34 4.01 3knjP1 ARG 81 HB2 0.04 -0.10 0.00 -0.04 1.90 1.80 3knjP1 ARG 81 HB3 0.02 0.15 -0.03 -0.04 1.80 1.90 3knjP1 ARG 81 HG2 0.01 0.07 -0.26 -0.04 1.67 1.45 3knjP1 ARG 81 HG3 0.03 -0.09 -0.00 -0.04 1.67 1.57 3knjP1 ARG 81 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 3knjP1 ARG 81 HD3 0.01 0.01 -0.05 -0.04 3.22 3.15 3knjP1 GLN 82 H 0.03 -0.04 0.19 -0.55 8.47 8.10 3knjP1 GLN 82 HA 0.01 0.32 1.16 -0.75 4.36 5.09 3knjP1 GLN 82 HB2 0.01 0.01 -0.01 -0.04 2.15 2.13 3knjP1 GLN 82 HB3 0.03 0.06 -0.05 -0.04 2.02 2.02 3knjP1 GLN 82 HG2 0.02 0.00 0.03 -0.04 2.40 2.41 3knjP1 GLN 82 HG3 0.02 -0.01 -0.01 -0.04 2.39 2.35 3knjP1 GLN 82 HE21 0.02 -0.04 0.04 -0.04 6.97 6.95 3knjP1 GLN 82 HE22 0.02 0.01 0.02 -0.04 7.69 7.70 3knjP1 GLU 83 H 0.01 -0.05 0.06 -0.55 8.60 8.08 3knjP1 GLU 83 HA 0.01 -0.14 0.17 -0.75 4.29 3.58 3knjP1 GLU 83 HB2 0.00 0.27 0.45 -0.04 2.09 2.77 3knjP1 GLU 83 HB3 0.00 -0.14 0.10 -0.04 1.99 1.92 3knjP1 GLU 83 HG2 0.00 0.19 -0.67 -0.04 2.34 1.82 3knjP1 GLU 83 HG3 0.00 -0.07 -0.08 -0.04 2.34 2.15