============================================================================= 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. HIS 9 0.900 53.878 37.668 80.792 -99.200 -91.000 PHE 16 1.000 54.938 39.546 84.774 -99.200 -91.000 TYR 17 0.840 52.710 46.622 80.710 -99.200 -91.000 PHE 32 1.000 52.599 36.057 73.264 -99.200 -91.000 PHE 38 1.000 60.575 38.204 83.535 -99.200 -91.000 PHE 39 1.000 61.483 45.719 82.679 -99.200 -91.000 HIS 59 0.900 74.913 43.302 75.232 -99.200 -91.000 TRP 60 1.040 68.881 43.815 70.972 -99.200 -91.000 TRP6 60 1.020 69.729 42.210 69.468 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kc4P1 MET 1 HA -0.05 0.00 0.26 -0.75 4.52 3.97 3kc4P1 MET 1 HB2 -0.02 0.03 0.05 -0.04 2.15 2.17 3kc4P1 MET 1 HB3 -0.03 -0.07 0.05 -0.04 2.03 1.94 3kc4P1 MET 1 HG2 -0.02 -0.01 -0.05 -0.04 2.63 2.51 3kc4P1 MET 1 HG3 -0.03 -0.06 -0.26 -0.04 2.56 2.16 3kc4P1 MET 1 HE3 -0.01 0.03 -0.04 -0.04 2.10 2.04 3kc4P1 VAL 2 H -0.09 0.22 0.18 -0.55 8.24 8.00 3kc4P1 VAL 2 HA -0.11 0.07 0.71 -0.75 4.13 4.05 3kc4P1 VAL 2 HB -0.23 0.01 -0.07 -0.04 2.12 1.79 3kc4P1 VAL 2 HG13 -0.25 -0.01 0.10 -0.04 0.97 0.77 3kc4P1 VAL 2 HG23 -0.32 0.02 -0.15 -0.04 0.95 0.46 3kc4P1 THR 3 H -0.07 0.36 0.30 -0.55 8.28 8.32 3kc4P1 THR 3 HA -0.04 0.29 0.76 -0.75 4.39 4.65 3kc4P1 THR 3 HB -0.03 -0.02 -0.03 -0.04 4.32 4.19 3kc4P1 THR 3 HG23 -0.02 0.00 -0.28 -0.04 1.22 0.88 3kc4P1 ILE 4 H -0.01 0.25 0.23 -0.55 8.25 8.17 3kc4P1 ILE 4 HA 0.00 0.32 0.83 -0.75 4.18 4.58 3kc4P1 ILE 4 HB 0.07 -0.01 0.14 -0.04 1.89 2.05 3kc4P1 ILE 4 HG12 0.05 0.09 0.31 -0.04 1.49 1.90 3kc4P1 ILE 4 HG13 0.04 -0.17 0.08 -0.04 1.21 1.13 3kc4P1 ILE 4 HG23 0.02 0.02 0.08 -0.04 0.93 1.00 3kc4P1 ILE 4 HD13 0.16 0.01 0.05 -0.04 0.88 1.06 3kc4P1 ARG 5 H 0.02 0.37 0.38 -0.55 8.46 8.68 3kc4P1 ARG 5 HA -0.04 -0.05 0.78 -0.75 4.34 4.28 3kc4P1 ARG 5 HB2 -0.04 -0.02 0.09 -0.04 1.90 1.89 3kc4P1 ARG 5 HB3 -0.03 0.04 -0.28 -0.04 1.80 1.50 3kc4P1 ARG 5 HG2 -0.01 0.04 -0.12 -0.04 1.67 1.54 3kc4P1 ARG 5 HG3 -0.01 0.02 -0.24 -0.04 1.67 1.40 3kc4P1 ARG 5 HD2 -0.02 -0.04 -0.04 -0.04 3.22 3.07 3kc4P1 ARG 5 HD3 -0.02 0.01 -0.16 -0.04 3.22 3.01 3kc4P1 LEU 6 H -0.11 0.06 0.19 -0.55 8.37 7.96 3kc4P1 LEU 6 HA -0.04 0.27 0.81 -0.75 4.35 4.63 3kc4P1 LEU 6 HB2 -0.41 -0.05 0.03 -0.04 1.64 1.17 3kc4P1 LEU 6 HB3 -0.65 0.08 0.04 -0.04 1.64 1.07 3kc4P1 LEU 6 HG -0.16 -0.17 -0.06 -0.04 1.64 1.20 3kc4P1 LEU 6 HD13 -0.20 0.01 -0.13 -0.04 0.93 0.58 3kc4P1 LEU 6 HD23 0.00 0.02 -0.27 -0.04 0.89 0.61 3kc4P1 ALA 7 H -0.00 0.65 0.45 -0.55 8.40 8.96 3kc4P1 ALA 7 HA -0.02 0.03 0.60 -0.75 4.34 4.19 3kc4P1 ALA 7 HB3 0.09 0.00 0.09 -0.04 1.41 1.54 3kc4P1 ARG 8 H 0.16 0.03 0.15 -0.55 8.46 8.25 3kc4P1 ARG 8 HA 0.58 0.09 0.56 -0.75 4.34 4.82 3kc4P1 ARG 8 HB2 0.21 -0.06 0.12 -0.04 1.90 2.12 3kc4P1 ARG 8 HB3 0.18 0.03 0.00 -0.04 1.80 1.97 3kc4P1 ARG 8 HG2 0.14 -0.00 0.00 -0.04 1.67 1.77 3kc4P1 ARG 8 HG3 0.18 0.21 0.08 -0.04 1.67 2.09 3kc4P1 ARG 8 HD2 0.22 -0.00 0.27 -0.04 3.22 3.66 3kc4P1 ARG 8 HD3 0.30 -0.08 0.06 -0.04 3.22 3.46 3kc4P1 HIS 9 H 0.33 0.10 0.42 -0.55 8.41 8.71 3kc4P1 HIS 9 HA 0.19 0.12 0.54 -0.75 4.63 4.73 3kc4P1 HIS 9 HB2 0.30 0.04 -0.41 -0.04 3.26 3.16 3kc4P1 HIS 9 HB3 0.48 -0.11 -0.54 -0.04 3.20 2.98 3kc4P1 HIS 9 HD2 0.47 0.11 -0.15 -0.04 6.97 7.35 3kc4P1 HIS 9 HE1 -0.28 -0.01 -0.03 -0.04 7.75 7.38 3kc4P1 GLY 10 H 0.16 0.00 0.44 -0.55 8.43 8.49 3kc4P1 GLY 10 HA2 -0.03 0.13 0.70 -0.51 4.01 4.30 3kc4P1 GLY 10 HA3 0.03 0.02 0.37 -0.51 4.01 3.92 3kc4P1 ALA 11 H 0.01 0.02 0.12 -0.55 8.40 7.99 3kc4P1 ALA 11 HA 0.04 0.06 0.34 -0.75 4.34 4.03 3kc4P1 ALA 11 HB3 0.01 -0.02 0.09 -0.04 1.41 1.45 3kc4P1 LYS 12 H 0.02 0.10 0.10 -0.55 8.42 8.08 3kc4P1 LYS 12 HA 0.03 0.04 0.61 -0.75 4.32 4.25 3kc4P1 LYS 12 HB2 0.02 0.01 0.11 -0.04 1.87 1.97 3kc4P1 LYS 12 HB3 0.01 0.01 0.10 -0.04 1.79 1.87 3kc4P1 LYS 12 HG2 0.02 -0.04 -0.07 -0.04 1.46 1.33 3kc4P1 LYS 12 HG3 0.02 0.00 0.01 -0.04 1.46 1.45 3kc4P1 LYS 12 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.59 3kc4P1 LYS 12 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.62 3kc4P1 LYS 12 HE2 0.01 -0.01 -0.09 -0.04 2.99 2.85 3kc4P1 LYS 12 HE3 0.01 0.04 -0.38 -0.04 2.99 2.62 3kc4P1 LYS 13 H 0.02 0.10 0.11 -0.55 8.42 8.10 3kc4P1 LYS 13 HA 0.01 -0.02 0.30 -0.75 4.32 3.85 3kc4P1 LYS 13 HB2 0.01 0.11 0.08 -0.04 1.87 2.03 3kc4P1 LYS 13 HB3 0.01 0.00 0.14 -0.04 1.79 1.90 3kc4P1 LYS 13 HG2 0.01 -0.00 0.04 -0.04 1.46 1.47 3kc4P1 LYS 13 HG3 0.01 -0.05 -0.12 -0.04 1.46 1.27 3kc4P1 LYS 13 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.64 3kc4P1 LYS 13 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 3kc4P1 LYS 13 HE2 0.01 0.00 0.00 -0.04 2.99 2.96 3kc4P1 LYS 13 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 3kc4P1 ARG 14 H 0.00 0.14 -0.35 -0.55 8.46 7.70 3kc4P1 ARG 14 HA -0.01 0.09 0.42 -0.75 4.34 4.09 3kc4P1 ARG 14 HB2 0.00 0.22 -0.21 -0.04 1.90 1.87 3kc4P1 ARG 14 HB3 0.01 -0.09 -0.37 -0.04 1.80 1.31 3kc4P1 ARG 14 HG2 -0.00 -0.31 0.02 -0.04 1.67 1.33 3kc4P1 ARG 14 HG3 0.01 0.03 -0.23 -0.04 1.67 1.44 3kc4P1 ARG 14 HD2 -0.00 -0.02 -0.03 -0.04 3.22 3.13 3kc4P1 ARG 14 HD3 0.00 0.06 0.00 -0.04 3.22 3.25 3kc4P1 PRO 15 HA -0.10 0.14 0.89 -0.51 4.44 4.85 3kc4P1 PRO 15 HB2 -0.71 0.03 -0.03 -0.04 2.28 1.53 3kc4P1 PRO 15 HB3 -0.21 0.02 0.06 -0.04 2.02 1.84 3kc4P1 PRO 15 HG2 -0.15 0.00 0.13 -0.04 2.03 1.97 3kc4P1 PRO 15 HG3 -0.09 0.05 0.04 -0.04 2.03 1.98 3kc4P1 PRO 15 HD2 -0.04 0.14 0.13 -0.04 3.68 3.86 3kc4P1 PRO 15 HD3 -0.03 0.04 -0.00 -0.04 3.65 3.62 3kc4P1 PHE 16 H 0.07 -0.02 0.42 -0.55 8.34 8.25 3kc4P1 PHE 16 HA -0.12 0.10 0.61 -0.75 4.62 4.45 3kc4P1 PHE 16 HB2 -0.18 0.01 0.05 -0.04 3.15 2.99 3kc4P1 PHE 16 HB3 -0.30 -0.05 -0.12 -0.04 3.06 2.55 3kc4P1 PHE 16 HD2 -0.07 0.00 -0.00 -0.04 7.28 7.17 3kc4P1 PHE 16 HE2 0.18 -0.07 0.01 -0.04 7.38 7.46 3kc4P1 PHE 16 HZ 0.35 -0.01 0.02 -0.04 7.32 7.65 3kc4P1 TYR 17 H -0.09 0.68 0.42 -0.55 8.29 8.74 3kc4P1 TYR 17 HA 0.27 0.19 1.01 -0.75 4.56 5.28 3kc4P1 TYR 17 HB2 0.13 0.07 0.01 -0.04 3.06 3.22 3kc4P1 TYR 17 HB3 0.18 -0.01 0.10 -0.04 2.98 3.20 3kc4P1 TYR 17 HD2 0.10 0.07 -0.01 -0.04 7.15 7.26 3kc4P1 TYR 17 HE2 0.05 -0.02 -0.08 -0.04 6.85 6.76 3kc4P1 GLN 18 H 0.39 0.61 0.33 -0.55 8.47 9.25 3kc4P1 GLN 18 HA 0.42 -0.18 0.38 -0.75 4.36 4.23 3kc4P1 GLN 18 HB2 0.20 0.28 0.24 -0.04 2.15 2.82 3kc4P1 GLN 18 HB3 0.34 -0.02 0.37 -0.04 2.02 2.67 3kc4P1 GLN 18 HG2 -0.09 -0.01 -0.03 -0.04 2.40 2.23 3kc4P1 GLN 18 HG3 0.22 -0.03 -0.21 -0.04 2.39 2.33 3kc4P1 GLN 18 HE21 0.12 -0.06 -0.26 -0.04 6.97 6.73 3kc4P1 GLN 18 HE22 0.10 0.18 -0.37 -0.04 7.69 7.56 3kc4P1 VAL 19 H 0.38 0.15 -0.08 -0.55 8.24 8.14 3kc4P1 VAL 19 HA 0.12 0.30 0.79 -0.75 4.13 4.59 3kc4P1 VAL 19 HB 0.20 -0.07 -0.10 -0.04 2.12 2.10 3kc4P1 VAL 19 HG13 0.34 -0.04 -0.38 -0.04 0.97 0.85 3kc4P1 VAL 19 HG23 0.09 0.02 -0.08 -0.04 0.95 0.95 3kc4P1 VAL 20 H 0.08 0.23 0.30 -0.55 8.24 8.30 3kc4P1 VAL 20 HA 0.08 0.15 0.82 -0.75 4.13 4.43 3kc4P1 VAL 20 HB 0.08 -0.01 -0.19 -0.04 2.12 1.96 3kc4P1 VAL 20 HG13 0.03 0.01 -0.12 -0.04 0.97 0.85 3kc4P1 VAL 20 HG23 0.06 0.07 -0.09 -0.04 0.95 0.95 3kc4P1 VAL 21 H 0.04 0.58 0.07 -0.55 8.24 8.38 3kc4P1 VAL 21 HA -0.06 0.10 0.83 -0.75 4.13 4.24 3kc4P1 VAL 21 HB -0.05 -0.01 0.07 -0.04 2.12 2.09 3kc4P1 VAL 21 HG13 -0.39 -0.00 -0.11 -0.04 0.97 0.43 3kc4P1 VAL 21 HG23 0.13 0.03 -0.11 -0.04 0.95 0.96 3kc4P1 ALA 22 H -0.07 0.54 0.07 -0.55 8.40 8.38 3kc4P1 ALA 22 HA -0.04 0.09 0.62 -0.75 4.34 4.27 3kc4P1 ALA 22 HB3 -0.00 0.02 -0.08 -0.04 1.41 1.30 3kc4P1 ASP 23 H -0.04 0.12 0.17 -0.55 8.40 8.10 3kc4P1 ASP 23 HA -0.06 0.10 0.91 -0.75 4.63 4.83 3kc4P1 ASP 23 HB2 -0.04 -0.07 0.12 -0.04 2.71 2.68 3kc4P1 ASP 23 HB3 -0.04 0.03 0.19 -0.04 2.70 2.84 3kc4P1 SER 24 H -0.04 0.29 0.17 -0.55 8.46 8.34 3kc4P1 SER 24 HA -0.03 0.14 0.19 -0.75 4.49 4.04 3kc4P1 SER 24 HB2 -0.02 0.01 -0.05 -0.04 3.95 3.85 3kc4P1 SER 24 HB3 -0.03 -0.01 -0.00 -0.04 3.93 3.85 3kc4P1 ARG 25 H -0.02 0.06 -0.17 -0.55 8.46 7.77 3kc4P1 ARG 25 HA -0.02 0.03 0.16 -0.75 4.34 3.76 3kc4P1 ARG 25 HB2 -0.02 -0.04 0.03 -0.04 1.90 1.83 3kc4P1 ARG 25 HB3 -0.01 0.02 -0.03 -0.04 1.80 1.73 3kc4P1 ARG 25 HG2 -0.02 -0.04 0.05 -0.04 1.67 1.62 3kc4P1 ARG 25 HG3 -0.02 0.03 0.02 -0.04 1.67 1.66 3kc4P1 ARG 25 HD2 -0.01 0.00 0.01 -0.04 3.22 3.18 3kc4P1 ARG 25 HD3 -0.01 0.01 -0.00 -0.04 3.22 3.18 3kc4P1 ASN 26 H -0.02 0.07 -0.29 -0.55 8.53 7.75 3kc4P1 ASN 26 HA -0.01 -0.01 0.45 -0.75 4.76 4.43 3kc4P1 ASN 26 HB2 -0.01 -0.08 0.05 -0.04 2.88 2.80 3kc4P1 ASN 26 HB3 -0.01 0.07 0.06 -0.04 2.79 2.86 3kc4P1 ASN 26 HD21 -0.01 -0.16 -0.09 -0.04 7.03 6.72 3kc4P1 ASN 26 HD22 -0.01 -0.07 -0.25 -0.04 7.74 7.38 3kc4P1 ALA 27 H -0.01 0.12 0.28 -0.55 8.40 8.25 3kc4P1 ALA 27 HA -0.01 0.07 0.64 -0.75 4.34 4.28 3kc4P1 ALA 27 HB3 -0.01 -0.01 0.12 -0.04 1.41 1.47 3kc4P1 ARG 28 H -0.01 0.07 0.15 -0.55 8.46 8.11 3kc4P1 ARG 28 HA -0.00 0.02 0.20 -0.75 4.34 3.81 3kc4P1 ARG 28 HB2 0.00 -0.17 0.22 -0.04 1.90 1.92 3kc4P1 ARG 28 HB3 -0.03 0.16 0.21 -0.04 1.80 2.10 3kc4P1 ARG 28 HG2 -0.03 0.01 0.05 -0.04 1.67 1.66 3kc4P1 ARG 28 HG3 -0.00 -0.01 0.13 -0.04 1.67 1.74 3kc4P1 ARG 28 HD2 0.03 0.05 -0.19 -0.04 3.22 3.08 3kc4P1 ARG 28 HD3 0.05 -0.14 -0.07 -0.04 3.22 3.01 3kc4P1 ASN 29 H 0.01 -0.32 0.32 -0.55 8.53 7.99 3kc4P1 ASN 29 HA 0.00 0.11 0.55 -0.75 4.76 4.66 3kc4P1 ASN 29 HB2 -0.03 -0.02 0.14 -0.04 2.88 2.93 3kc4P1 ASN 29 HB3 -0.01 0.12 -0.01 -0.04 2.79 2.85 3kc4P1 ASN 29 HD21 -0.02 -0.09 -0.04 -0.04 7.03 6.84 3kc4P1 ASN 29 HD22 -0.01 -0.02 -0.10 -0.04 7.74 7.57 3kc4P1 GLY 30 H 0.02 -0.20 0.25 -0.55 8.43 7.95 3kc4P1 GLY 30 HA2 0.08 0.08 0.29 -0.51 4.01 3.94 3kc4P1 GLY 30 HA3 -0.09 0.19 0.56 -0.51 4.01 4.16 3kc4P1 ARG 31 H 0.02 -0.09 0.07 -0.55 8.46 7.91 3kc4P1 ARG 31 HA -0.03 0.09 0.45 -0.75 4.34 4.10 3kc4P1 ARG 31 HB2 0.01 0.00 0.05 -0.04 1.90 1.92 3kc4P1 ARG 31 HB3 0.05 -0.02 0.09 -0.04 1.80 1.88 3kc4P1 ARG 31 HG2 0.01 -0.03 -0.02 -0.04 1.67 1.58 3kc4P1 ARG 31 HG3 0.04 0.01 -0.27 -0.04 1.67 1.41 3kc4P1 ARG 31 HD2 0.00 0.04 -0.00 -0.04 3.22 3.22 3kc4P1 ARG 31 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 3kc4P1 PHE 32 H 0.07 0.24 0.20 -0.55 8.34 8.29 3kc4P1 PHE 32 HA -0.01 0.13 0.81 -0.75 4.62 4.78 3kc4P1 PHE 32 HB2 -0.01 -0.00 0.15 -0.04 3.15 3.24 3kc4P1 PHE 32 HB3 -0.02 0.01 -0.10 -0.04 3.06 2.91 3kc4P1 PHE 32 HD2 -0.02 0.01 -0.30 -0.04 7.28 6.93 3kc4P1 PHE 32 HE2 -0.01 -0.00 -0.06 -0.04 7.38 7.26 3kc4P1 PHE 32 HZ -0.01 -0.00 -0.04 -0.04 7.32 7.23 3kc4P1 ILE 33 H 0.09 0.08 0.04 -0.55 8.25 7.91 3kc4P1 ILE 33 HA 0.05 0.12 0.64 -0.75 4.18 4.25 3kc4P1 ILE 33 HB 0.03 0.09 0.18 -0.04 1.89 2.15 3kc4P1 ILE 33 HG12 0.05 -0.10 -0.50 -0.04 1.49 0.90 3kc4P1 ILE 33 HG13 0.01 -0.02 -0.03 -0.04 1.21 1.13 3kc4P1 ILE 33 HG23 0.01 -0.01 -0.05 -0.04 0.93 0.83 3kc4P1 ILE 33 HD13 0.02 0.03 0.10 -0.04 0.88 0.99 3kc4P1 GLU 34 H 0.03 0.34 0.27 -0.55 8.60 8.69 3kc4P1 GLU 34 HA -0.01 0.07 0.74 -0.75 4.29 4.33 3kc4P1 GLU 34 HB2 0.05 0.07 0.10 -0.04 2.09 2.27 3kc4P1 GLU 34 HB3 0.03 0.08 -0.17 -0.04 1.99 1.89 3kc4P1 GLU 34 HG2 0.01 0.03 0.12 -0.04 2.34 2.46 3kc4P1 GLU 34 HG3 0.04 -0.02 -0.03 -0.04 2.34 2.29 3kc4P1 ARG 35 H -0.00 0.10 0.19 -0.55 8.46 8.20 3kc4P1 ARG 35 HA 0.06 0.25 0.84 -0.75 4.34 4.74 3kc4P1 ARG 35 HB2 0.03 -0.04 0.11 -0.04 1.90 1.96 3kc4P1 ARG 35 HB3 0.11 -0.31 0.22 -0.04 1.80 1.77 3kc4P1 ARG 35 HG2 0.05 0.19 0.18 -0.04 1.67 2.05 3kc4P1 ARG 35 HG3 -0.08 -0.06 0.06 -0.04 1.67 1.56 3kc4P1 ARG 35 HD2 -0.11 -0.03 -0.01 -0.04 3.22 3.04 3kc4P1 ARG 35 HD3 0.10 -0.07 -0.11 -0.04 3.22 3.10 3kc4P1 VAL 36 H 0.15 0.53 -0.03 -0.55 8.24 8.34 3kc4P1 VAL 36 HA 0.14 0.05 0.00 -0.75 4.13 3.57 3kc4P1 VAL 36 HB 0.27 0.13 0.08 -0.04 2.12 2.56 3kc4P1 VAL 36 HG13 0.19 -0.01 -0.27 -0.04 0.97 0.84 3kc4P1 VAL 36 HG23 0.28 -0.00 0.03 -0.04 0.95 1.22 3kc4P1 GLY 37 H 0.15 0.13 0.12 -0.55 8.43 8.30 3kc4P1 GLY 37 HA2 0.09 0.00 0.22 -0.51 4.01 3.81 3kc4P1 GLY 37 HA3 0.14 0.26 0.68 -0.51 4.01 4.58 3kc4P1 PHE 38 H -0.35 0.78 0.38 -0.55 8.34 8.60 3kc4P1 PHE 38 HA 0.11 -0.09 0.83 -0.75 4.62 4.72 3kc4P1 PHE 38 HB2 0.26 0.21 0.26 -0.04 3.15 3.84 3kc4P1 PHE 38 HB3 0.10 0.04 0.03 -0.04 3.06 3.19 3kc4P1 PHE 38 HD2 0.09 0.06 -0.16 -0.04 7.28 7.23 3kc4P1 PHE 38 HE2 0.15 0.04 -0.11 -0.04 7.38 7.42 3kc4P1 PHE 38 HZ 0.05 0.13 -0.12 -0.04 7.32 7.34 3kc4P1 PHE 39 H 0.29 0.47 -0.03 -0.55 8.34 8.51 3kc4P1 PHE 39 HA -0.18 0.13 1.02 -0.75 4.62 4.83 3kc4P1 PHE 39 HB2 0.08 -0.10 -0.16 -0.04 3.15 2.94 3kc4P1 PHE 39 HB3 -0.03 0.09 -0.30 -0.04 3.06 2.78 3kc4P1 PHE 39 HD2 0.01 -0.04 -0.28 -0.04 7.28 6.93 3kc4P1 PHE 39 HE2 -0.01 0.04 -0.24 -0.04 7.38 7.13 3kc4P1 PHE 39 HZ -0.02 0.01 -0.09 -0.04 7.32 7.18 3kc4P1 ASN 40 H -0.33 0.17 0.02 -0.55 8.53 7.84 3kc4P1 ASN 40 HA -0.90 0.07 0.86 -0.75 4.76 4.04 3kc4P1 ASN 40 HB2 -0.62 0.14 0.13 -0.04 2.88 2.50 3kc4P1 ASN 40 HB3 -0.21 -0.09 0.10 -0.04 2.79 2.55 3kc4P1 ASN 40 HD21 0.05 0.07 0.02 -0.04 7.03 7.13 3kc4P1 ASN 40 HD22 0.01 0.11 0.08 -0.04 7.74 7.90 3kc4P1 PRO 41 HA 0.01 0.09 0.22 -0.51 4.44 4.25 3kc4P1 PRO 41 HB2 -0.10 0.05 0.01 -0.04 2.28 2.20 3kc4P1 PRO 41 HB3 -0.04 0.02 0.01 -0.04 2.02 1.97 3kc4P1 PRO 41 HG2 -0.53 0.04 -0.14 -0.04 2.03 1.35 3kc4P1 PRO 41 HG3 -0.20 0.01 -0.14 -0.04 2.03 1.66 3kc4P1 PRO 41 HD2 -0.23 0.35 0.19 -0.04 3.68 3.94 3kc4P1 PRO 41 HD3 -0.26 0.22 0.10 -0.04 3.65 3.67 3kc4P1 ILE 42 H -0.05 -0.02 -0.17 -0.55 8.25 7.46 3kc4P1 ILE 42 HA -0.01 0.23 0.79 -0.75 4.18 4.44 3kc4P1 ILE 42 HB -0.01 -0.06 0.04 -0.04 1.89 1.82 3kc4P1 ILE 42 HG12 -0.01 0.09 -0.11 -0.04 1.49 1.41 3kc4P1 ILE 42 HG13 -0.03 -0.06 -0.15 -0.04 1.21 0.93 3kc4P1 ILE 42 HG23 -0.00 0.01 0.01 -0.04 0.93 0.91 3kc4P1 ILE 42 HD13 -0.01 0.00 -0.02 -0.04 0.88 0.82 3kc4P1 ALA 43 H -0.05 -0.11 -0.17 -0.55 8.40 7.53 3kc4P1 ALA 43 HA -0.06 -0.06 0.26 -0.75 4.34 3.73 3kc4P1 ALA 43 HB3 -0.03 0.07 -0.06 -0.04 1.41 1.35 3kc4P1 SER 44 H 0.00 -0.03 -0.18 -0.55 8.46 7.71 3kc4P1 SER 44 HA 0.00 0.16 0.73 -0.75 4.49 4.64 3kc4P1 SER 44 HB2 0.01 0.04 0.02 -0.04 3.95 3.97 3kc4P1 SER 44 HB3 0.02 0.01 -0.01 -0.04 3.93 3.91 3kc4P1 GLU 45 H 0.01 0.15 0.14 -0.55 8.60 8.35 3kc4P1 GLU 45 HA 0.03 -0.11 0.48 -0.75 4.29 3.94 3kc4P1 GLU 45 HB2 0.02 -0.01 0.02 -0.04 2.09 2.08 3kc4P1 GLU 45 HB3 0.01 0.06 0.14 -0.04 1.99 2.17 3kc4P1 GLU 45 HG2 0.01 -0.02 0.17 -0.04 2.34 2.46 3kc4P1 GLU 45 HG3 0.02 0.03 0.05 -0.04 2.34 2.40 3kc4P1 LYS 46 H 0.06 -0.48 0.33 -0.55 8.42 7.77 3kc4P1 LYS 46 HA 0.04 0.17 0.45 -0.75 4.32 4.22 3kc4P1 LYS 46 HB2 0.18 -0.08 -0.13 -0.04 1.87 1.79 3kc4P1 LYS 46 HB3 0.06 0.06 0.08 -0.04 1.79 1.95 3kc4P1 LYS 46 HG2 0.05 0.08 0.11 -0.04 1.46 1.67 3kc4P1 LYS 46 HG3 0.11 0.08 -0.44 -0.04 1.46 1.17 3kc4P1 LYS 46 HD2 0.31 -0.05 -0.03 -0.04 1.69 1.88 3kc4P1 LYS 46 HD3 0.04 0.01 -0.01 -0.04 1.68 1.68 3kc4P1 LYS 46 HE2 0.08 0.00 -0.04 -0.04 2.99 2.98 3kc4P1 LYS 46 HE3 0.10 -0.02 -0.02 -0.04 2.99 3.00 3kc4P1 GLU 47 H 0.05 -0.31 0.24 -0.55 8.60 8.04 3kc4P1 GLU 47 HA 0.04 0.03 0.30 -0.75 4.29 3.90 3kc4P1 GLU 47 HB2 0.03 -0.00 -0.07 -0.04 2.09 2.00 3kc4P1 GLU 47 HB3 0.04 0.16 0.34 -0.04 1.99 2.49 3kc4P1 GLU 47 HG2 0.03 0.02 0.17 -0.04 2.34 2.52 3kc4P1 GLU 47 HG3 0.02 -0.03 0.08 -0.04 2.34 2.37 3kc4P1 GLU 48 H 0.08 -0.26 0.00 -0.55 8.60 7.88 3kc4P1 GLU 48 HA 0.02 0.03 0.29 -0.75 4.29 3.87 3kc4P1 GLU 48 HB2 0.05 0.03 0.14 -0.04 2.09 2.27 3kc4P1 GLU 48 HB3 0.19 0.12 0.34 -0.04 1.99 2.61 3kc4P1 GLU 48 HG2 -0.18 -0.10 -0.43 -0.04 2.34 1.59 3kc4P1 GLU 48 HG3 -0.11 0.10 0.01 -0.04 2.34 2.30 3kc4P1 GLY 49 H 0.06 0.14 0.10 -0.55 8.43 8.19 3kc4P1 GLY 49 HA2 0.64 0.18 0.46 -0.51 4.01 4.78 3kc4P1 GLY 49 HA3 0.18 0.06 0.29 -0.51 4.01 4.03 3kc4P1 THR 50 H -0.25 0.10 -0.25 -0.55 8.28 7.34 3kc4P1 THR 50 HA -0.82 0.26 0.78 -0.75 4.39 3.86 3kc4P1 THR 50 HB -0.25 -0.00 0.08 -0.04 4.32 4.10 3kc4P1 THR 50 HG23 -0.51 0.02 -0.09 -0.04 1.22 0.60 3kc4P1 ARG 51 H -1.52 0.49 0.22 -0.55 8.46 7.09 3kc4P1 ARG 51 HA -0.42 0.18 0.75 -0.75 4.34 4.09 3kc4P1 ARG 51 HB2 -0.41 0.11 -0.03 -0.04 1.90 1.52 3kc4P1 ARG 51 HB3 -0.27 -0.06 0.07 -0.04 1.80 1.51 3kc4P1 ARG 51 HG2 -0.10 -0.23 -0.09 -0.04 1.67 1.21 3kc4P1 ARG 51 HG3 -0.09 0.07 0.08 -0.04 1.67 1.69 3kc4P1 ARG 51 HD2 0.04 0.01 -0.03 -0.04 3.22 3.19 3kc4P1 ARG 51 HD3 0.17 0.08 -0.03 -0.04 3.22 3.40 3kc4P1 LEU 52 H -0.19 0.16 0.12 -0.55 8.37 7.91 3kc4P1 LEU 52 HA -0.11 0.13 0.29 -0.75 4.35 3.92 3kc4P1 LEU 52 HB2 -0.04 -0.09 0.13 -0.04 1.64 1.61 3kc4P1 LEU 52 HB3 0.04 0.00 -0.03 -0.04 1.64 1.61 3kc4P1 LEU 52 HG 0.08 0.02 -0.02 -0.04 1.64 1.68 3kc4P1 LEU 52 HD13 -0.12 -0.01 -0.05 -0.04 0.93 0.72 3kc4P1 LEU 52 HD23 0.02 0.04 0.02 -0.04 0.89 0.92 3kc4P1 ASP 53 H -0.05 0.04 0.01 -0.55 8.40 7.85 3kc4P1 ASP 53 HA -0.02 0.03 0.23 -0.75 4.63 4.11 3kc4P1 ASP 53 HB2 0.03 -0.05 -0.38 -0.04 2.71 2.28 3kc4P1 ASP 53 HB3 0.05 0.47 -0.17 -0.04 2.70 3.00 3kc4P1 LEU 54 H -0.03 0.12 -0.05 -0.55 8.37 7.87 3kc4P1 LEU 54 HA -0.02 0.06 0.34 -0.75 4.35 3.97 3kc4P1 LEU 54 HB2 0.00 0.04 0.16 -0.04 1.64 1.80 3kc4P1 LEU 54 HB3 0.02 0.04 0.14 -0.04 1.64 1.80 3kc4P1 LEU 54 HG 0.01 -0.13 -0.08 -0.04 1.64 1.40 3kc4P1 LEU 54 HD13 0.02 0.04 0.02 -0.04 0.93 0.97 3kc4P1 LEU 54 HD23 0.05 0.04 -0.15 -0.04 0.89 0.79 3kc4P1 ASP 55 H -0.29 -0.30 0.36 -0.55 8.40 7.62 3kc4P1 ASP 55 HA -0.27 0.25 0.78 -0.75 4.63 4.63 3kc4P1 ASP 55 HB2 -0.16 0.07 -0.00 -0.04 2.71 2.58 3kc4P1 ASP 55 HB3 -0.09 0.06 -0.34 -0.04 2.70 2.29 3kc4P1 ARG 56 H -0.50 -0.78 0.45 -0.55 8.46 7.08 3kc4P1 ARG 56 HA -1.04 0.20 0.53 -0.75 4.34 3.28 3kc4P1 ARG 56 HB2 -0.29 0.02 -0.03 -0.04 1.90 1.56 3kc4P1 ARG 56 HB3 -0.73 0.03 0.02 -0.04 1.80 1.08 3kc4P1 ARG 56 HG2 -0.38 0.21 -0.04 -0.04 1.67 1.42 3kc4P1 ARG 56 HG3 -0.20 0.02 -0.02 -0.04 1.67 1.42 3kc4P1 ARG 56 HD2 -0.43 0.03 0.04 -0.04 3.22 2.82 3kc4P1 ARG 56 HD3 -1.74 -0.04 0.08 -0.04 3.22 1.48 3kc4P1 ILE 57 H -0.26 -0.33 0.42 -0.55 8.25 7.53 3kc4P1 ILE 57 HA 0.18 0.17 0.25 -0.75 4.18 4.02 3kc4P1 ILE 57 HB 0.04 0.29 0.31 -0.04 1.89 2.49 3kc4P1 ILE 57 HG12 0.14 -0.09 0.08 -0.04 1.49 1.57 3kc4P1 ILE 57 HG13 0.19 -0.01 0.11 -0.04 1.21 1.46 3kc4P1 ILE 57 HG23 0.02 -0.06 -0.05 -0.04 0.93 0.80 3kc4P1 ILE 57 HD13 0.16 0.07 0.06 -0.04 0.88 1.13 3kc4P1 ALA 58 H -0.06 -0.08 -0.18 -0.55 8.40 7.53 3kc4P1 ALA 58 HA 0.10 0.22 0.64 -0.75 4.34 4.53 3kc4P1 ALA 58 HB3 0.12 0.03 -0.06 -0.04 1.41 1.47 3kc4P1 HIS 59 H -0.04 0.03 -0.64 -0.55 8.41 7.21 3kc4P1 HIS 59 HA -0.08 0.18 0.45 -0.75 4.63 4.42 3kc4P1 HIS 59 HB2 -0.54 0.10 0.05 -0.04 3.26 2.83 3kc4P1 HIS 59 HB3 -0.24 0.07 -0.03 -0.04 3.20 2.96 3kc4P1 HIS 59 HD2 -0.10 -0.23 -0.46 -0.04 6.97 6.14 3kc4P1 HIS 59 HE1 -0.10 0.05 -0.01 -0.04 7.75 7.65 3kc4P1 TRP 60 H -0.03 0.37 -0.07 -0.55 7.97 7.69 3kc4P1 TRP 60 HA 0.06 0.07 0.19 -0.75 4.62 4.18 3kc4P1 TRP 60 HB2 0.04 0.00 -0.06 -0.04 3.23 3.17 3kc4P1 TRP 60 HB3 0.03 0.04 -0.13 -0.04 3.23 3.12 3kc4P1 TRP 60 HD1 0.02 -0.03 -0.00 -0.04 7.22 7.16 3kc4P1 TRP 60 HE1 0.00 -0.04 -0.07 -0.04 10.20 10.05 3kc4P1 TRP 60 HE3 0.04 -0.00 -0.01 -0.04 7.59 7.57 3kc4P1 TRP 60 HZ2 0.01 0.00 -0.01 -0.04 7.44 7.40 3kc4P1 TRP 60 HZ3 0.03 0.02 -0.02 -0.04 7.13 7.11 3kc4P1 TRP 60 HH2 0.02 0.01 -0.01 -0.04 7.19 7.16 3kc4P1 VAL 61 H 0.23 0.11 -0.53 -0.55 8.24 7.50 3kc4P1 VAL 61 HA 0.13 0.09 0.26 -0.75 4.13 3.85 3kc4P1 VAL 61 HB 0.09 0.05 -0.04 -0.04 2.12 2.17 3kc4P1 VAL 61 HG13 0.06 0.04 -0.01 -0.04 0.97 1.02 3kc4P1 VAL 61 HG23 0.14 -0.03 -0.11 -0.04 0.95 0.91 3kc4P1 GLY 62 H 0.09 0.26 -0.22 -0.55 8.43 8.02 3kc4P1 GLY 62 HA2 0.04 0.07 0.45 -0.51 4.01 4.07 3kc4P1 GLY 62 HA3 0.04 0.04 0.29 -0.51 4.01 3.86 3kc4P1 GLN 63 H 0.12 0.23 -0.23 -0.55 8.47 8.04 3kc4P1 GLN 63 HA 0.07 0.03 0.43 -0.75 4.36 4.13 3kc4P1 GLN 63 HB2 0.23 0.17 0.03 -0.04 2.15 2.53 3kc4P1 GLN 63 HB3 0.14 -0.04 0.11 -0.04 2.02 2.18 3kc4P1 GLN 63 HG2 0.09 -0.04 -0.00 -0.04 2.40 2.40 3kc4P1 GLN 63 HG3 0.10 0.06 0.02 -0.04 2.39 2.53 3kc4P1 GLN 63 HE21 0.45 -0.05 -0.04 -0.04 6.97 7.28 3kc4P1 GLN 63 HE22 0.27 0.03 -0.02 -0.04 7.69 7.93 3kc4P1 GLY 64 H 0.10 0.07 -0.83 -0.55 8.43 7.23 3kc4P1 GLY 64 HA2 0.05 0.05 0.32 -0.51 4.01 3.92 3kc4P1 GLY 64 HA3 0.04 0.08 0.81 -0.51 4.01 4.44 3kc4P1 ALA 65 H 0.06 0.56 0.34 -0.55 8.40 8.82 3kc4P1 ALA 65 HA 0.01 0.08 0.55 -0.75 4.34 4.22 3kc4P1 ALA 65 HB3 0.05 0.02 -0.15 -0.04 1.41 1.29 3kc4P1 THR 66 H 0.00 0.32 0.26 -0.55 8.28 8.31 3kc4P1 THR 66 HA 0.03 0.15 0.79 -0.75 4.39 4.61 3kc4P1 THR 66 HB 0.01 0.03 0.04 -0.04 4.32 4.36 3kc4P1 THR 66 HG23 -0.01 0.01 -0.07 -0.04 1.22 1.10 3kc4P1 ILE 67 H 0.02 0.25 0.19 -0.55 8.25 8.16 3kc4P1 ILE 67 HA 0.03 0.10 0.89 -0.75 4.18 4.45 3kc4P1 ILE 67 HB 0.06 0.06 -0.02 -0.04 1.89 1.95 3kc4P1 ILE 67 HG12 0.00 0.15 -0.15 -0.04 1.49 1.45 3kc4P1 ILE 67 HG13 0.03 -0.04 0.08 -0.04 1.21 1.24 3kc4P1 ILE 67 HG23 0.03 -0.01 0.01 -0.04 0.93 0.92 3kc4P1 ILE 67 HD13 0.04 0.00 -0.06 -0.04 0.88 0.82 3kc4P1 SER 68 H -0.01 0.52 0.26 -0.55 8.46 8.69 3kc4P1 SER 68 HA -0.02 0.12 0.72 -0.75 4.49 4.56 3kc4P1 SER 68 HB2 -0.04 -0.06 0.25 -0.04 3.95 4.06 3kc4P1 SER 68 HB3 -0.05 -0.15 0.15 -0.04 3.93 3.85 3kc4P1 ASP 69 H -0.03 0.20 0.20 -0.55 8.40 8.22 3kc4P1 ASP 69 HA -0.03 0.14 0.35 -0.75 4.63 4.33 3kc4P1 ASP 69 HB2 -0.02 -0.00 0.11 -0.04 2.71 2.75 3kc4P1 ASP 69 HB3 -0.02 0.05 0.03 -0.04 2.70 2.71 3kc4P1 ARG 70 H -0.06 0.10 -0.04 -0.55 8.46 7.92 3kc4P1 ARG 70 HA -0.06 0.16 0.46 -0.75 4.34 4.14 3kc4P1 ARG 70 HB2 -0.05 0.04 0.06 -0.04 1.90 1.91 3kc4P1 ARG 70 HB3 -0.08 -0.04 0.02 -0.04 1.80 1.65 3kc4P1 ARG 70 HG2 -0.03 0.03 -0.06 -0.04 1.67 1.58 3kc4P1 ARG 70 HG3 -0.08 0.01 -0.20 -0.04 1.67 1.36 3kc4P1 ARG 70 HD2 -0.05 -0.01 -0.04 -0.04 3.22 3.08 3kc4P1 ARG 70 HD3 -0.03 -0.00 -0.01 -0.04 3.22 3.14 3kc4P1 VAL 71 H -0.11 0.03 -0.26 -0.55 8.24 7.34 3kc4P1 VAL 71 HA -0.39 0.07 0.27 -0.75 4.13 3.33 3kc4P1 VAL 71 HB -0.08 0.23 0.05 -0.04 2.12 2.29 3kc4P1 VAL 71 HG13 -0.08 0.01 -0.20 -0.04 0.97 0.66 3kc4P1 VAL 71 HG23 -0.10 -0.02 -0.10 -0.04 0.95 0.69 3kc4P1 ALA 72 H -0.07 0.49 -0.13 -0.55 8.40 8.13 3kc4P1 ALA 72 HA -0.03 0.03 0.38 -0.75 4.34 3.96 3kc4P1 ALA 72 HB3 -0.02 0.05 0.04 -0.04 1.41 1.44 3kc4P1 ALA 73 H -0.07 0.43 -0.33 -0.55 8.40 7.88 3kc4P1 ALA 73 HA -0.03 0.02 0.29 -0.75 4.34 3.86 3kc4P1 ALA 73 HB3 -0.04 0.01 0.12 -0.04 1.41 1.47 3kc4P1 LEU 74 H -0.16 0.33 -0.62 -0.55 8.37 7.37 3kc4P1 LEU 74 HA -0.06 0.12 0.58 -0.75 4.35 4.24 3kc4P1 LEU 74 HB2 -0.57 0.12 0.07 -0.04 1.64 1.22 3kc4P1 LEU 74 HB3 -0.27 -0.03 -0.11 -0.04 1.64 1.20 3kc4P1 LEU 74 HG -0.14 0.09 -0.13 -0.04 1.64 1.42 3kc4P1 LEU 74 HD13 -0.24 -0.05 -0.23 -0.04 0.93 0.37 3kc4P1 LEU 74 HD23 -0.01 0.00 -0.06 -0.04 0.89 0.78 3kc4P1 ILE 75 H -0.09 0.36 -0.02 -0.55 8.25 7.94 3kc4P1 ILE 75 HA 0.13 0.07 0.48 -0.75 4.18 4.12 3kc4P1 ILE 75 HB 0.02 0.15 0.07 -0.04 1.89 2.09 3kc4P1 ILE 75 HG12 0.23 -0.03 -0.00 -0.04 1.49 1.64 3kc4P1 ILE 75 HG13 -0.01 0.18 0.07 -0.04 1.21 1.41 3kc4P1 ILE 75 HG23 0.05 -0.03 -0.15 -0.04 0.93 0.77 3kc4P1 ILE 75 HD13 0.07 -0.02 -0.06 -0.04 0.88 0.83 3kc4P1 LYS 76 H -0.01 0.31 -0.31 -0.55 8.42 7.86 3kc4P1 LYS 76 HA 0.01 -0.03 0.49 -0.75 4.32 4.04 3kc4P1 LYS 76 HB2 -0.00 0.00 0.03 -0.04 1.87 1.85 3kc4P1 LYS 76 HB3 -0.01 0.10 0.02 -0.04 1.79 1.86 3kc4P1 LYS 76 HG2 -0.00 -0.00 -0.02 -0.04 1.46 1.39 3kc4P1 LYS 76 HG3 -0.00 0.06 -0.17 -0.04 1.46 1.31 3kc4P1 LYS 76 HD2 0.00 0.04 0.03 -0.04 1.69 1.72 3kc4P1 LYS 76 HD3 0.00 -0.10 0.18 -0.04 1.68 1.72 3kc4P1 LYS 76 HE2 0.00 -0.01 0.01 -0.04 2.99 2.96 3kc4P1 LYS 76 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 3kc4P1 GLU 77 H -0.01 0.27 -0.30 -0.55 8.60 8.02 3kc4P1 GLU 77 HA 0.00 0.04 0.52 -0.75 4.29 4.10 3kc4P1 GLU 77 HB2 0.00 -0.00 0.19 -0.04 2.09 2.24 3kc4P1 GLU 77 HB3 0.01 -0.01 0.13 -0.04 1.99 2.07 3kc4P1 GLU 77 HG2 -0.00 -0.05 0.08 -0.04 2.34 2.32 3kc4P1 GLU 77 HG3 -0.01 0.13 0.14 -0.04 2.34 2.56 3kc4P1 VAL 78 H 0.03 0.13 -0.86 -0.55 8.24 7.00 3kc4P1 VAL 78 HA 0.01 0.12 0.78 -0.75 4.13 4.29 3kc4P1 VAL 78 HB 0.01 -0.08 0.14 -0.04 2.12 2.14 3kc4P1 VAL 78 HG13 0.04 -0.01 -0.16 -0.04 0.97 0.81 3kc4P1 VAL 78 HG23 0.07 0.06 -0.02 -0.04 0.95 1.01 3kc4P1 ASN 79 H 0.02 -0.01 -0.40 -0.55 8.53 7.59 3kc4P1 ASN 79 HA 0.01 -0.01 0.47 -0.75 4.76 4.48 3kc4P1 ASN 79 HB2 0.00 0.13 0.17 -0.04 2.88 3.14 3kc4P1 ASN 79 HB3 0.01 -0.02 0.07 -0.04 2.79 2.81 3kc4P1 ASN 79 HD21 0.00 -0.03 0.01 -0.04 7.03 6.98 3kc4P1 ASN 79 HD22 0.00 -0.06 0.06 -0.04 7.74 7.70 3kc4P1 LYS 80 H 0.01 0.07 0.04 -0.55 8.42 7.98 3kc4P1 LYS 80 HA 0.02 0.10 0.17 -0.75 4.32 3.85 3kc4P1 LYS 80 HB2 0.01 0.02 0.06 -0.04 1.87 1.91 3kc4P1 LYS 80 HB3 0.02 0.00 0.03 -0.04 1.79 1.80 3kc4P1 LYS 80 HG2 0.01 -0.01 0.03 -0.04 1.46 1.44 3kc4P1 LYS 80 HG3 0.01 0.01 -0.01 -0.04 1.46 1.44 3kc4P1 LYS 80 HD2 0.02 -0.00 -0.09 -0.04 1.69 1.57 3kc4P1 LYS 80 HD3 0.02 -0.00 -0.41 -0.04 1.68 1.25 3kc4P1 LYS 80 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.89 3kc4P1 LYS 80 HE3 0.01 0.00 -0.04 -0.04 2.99 2.92