============================================================================= 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. PHE 5 1.000 14.489 -2.171 1.809 -99.200 -91.000 PHE 25 1.000 4.240 0.104 0.146 -99.200 -91.000 TYR 32 0.840 0.162 4.040 11.559 -99.200 -91.000 PHE 53 1.000 -7.816 9.884 0.729 -99.200 -91.000 PHE 56 1.000 -10.351 -3.025 -2.124 -99.200 -91.000 TRP 67 1.040 -11.687 -1.198 2.008 -99.200 -91.000 TRP6 67 1.020 -10.656 0.731 1.126 -99.200 -91.000 TYR 76 0.840 -2.456 -9.740 10.926 -99.200 -91.000 TYR 77 0.840 -4.261 -6.671 6.311 -99.200 -91.000 TYR 87 0.840 -3.396 6.422 -0.031 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kc1A17 GLY -5 HA2 -0.01 -0.03 0.12 -0.51 4.01 3.59 2kc1A17 GLY -5 HA3 -0.01 -0.04 0.20 -0.51 4.01 3.66 2kc1A17 ILE -4 H -0.01 0.22 0.10 -0.55 8.25 8.02 2kc1A17 ILE -4 HA -0.01 0.17 0.93 -0.75 4.18 4.52 2kc1A17 ILE -4 HB -0.01 0.04 -0.07 -0.04 1.89 1.81 2kc1A17 ILE -4 HG12 -0.02 -0.02 -0.04 -0.04 1.49 1.37 2kc1A17 ILE -4 HG13 -0.00 0.09 -0.11 -0.04 1.21 1.15 2kc1A17 ILE -4 HG23 -0.01 -0.00 -0.09 -0.04 0.93 0.79 2kc1A17 ILE -4 HD13 -0.02 -0.01 0.10 -0.04 0.88 0.91 2kc1A17 ASP -3 H -0.00 0.12 0.09 -0.55 8.40 8.06 2kc1A17 ASP -3 HA -0.01 0.15 0.44 -0.75 4.63 4.45 2kc1A17 ASP -3 HB2 0.01 -0.04 0.11 -0.04 2.71 2.74 2kc1A17 ASP -3 HB3 -0.04 0.03 -0.08 -0.04 2.70 2.57 2kc1A17 PRO -2 HA 0.04 0.04 0.62 -0.51 4.44 4.63 2kc1A17 PRO -2 HB2 0.01 0.01 0.03 -0.04 2.28 2.29 2kc1A17 PRO -2 HB3 0.02 0.02 0.07 -0.04 2.02 2.09 2kc1A17 PRO -2 HG2 -0.01 -0.01 0.10 -0.04 2.03 2.07 2kc1A17 PRO -2 HG3 0.00 0.08 0.08 -0.04 2.03 2.15 2kc1A17 PRO -2 HD2 -0.02 0.02 0.22 -0.04 3.68 3.86 2kc1A17 PRO -2 HD3 -0.01 0.42 0.40 -0.04 3.65 4.42 2kc1A17 PHE -1 H 0.17 0.13 0.12 -0.55 8.34 8.21 2kc1A17 PHE -1 HA -0.01 -0.02 0.30 -0.75 4.62 4.13 2kc1A17 PHE -1 HB2 -0.02 0.01 0.09 -0.04 3.15 3.19 2kc1A17 PHE -1 HB3 -0.01 0.12 0.05 -0.04 3.06 3.19 2kc1A17 PHE -1 HD2 -0.01 0.17 -0.13 -0.04 7.28 7.26 2kc1A17 PHE -1 HE2 -0.01 -0.02 -0.08 -0.04 7.38 7.24 2kc1A17 PHE -1 HZ 0.00 -0.03 -0.06 -0.04 7.32 7.20 2kc1A17 THR 0 H -0.31 0.06 0.17 -0.55 8.28 7.66 2kc1A17 THR 0 HA 0.01 0.11 0.41 -0.75 4.39 4.16 2kc1A17 THR 0 HB -0.11 -0.12 0.14 -0.04 4.32 4.19 2kc1A17 THR 0 HG23 -0.01 -0.00 -0.07 -0.04 1.22 1.09 2kc1A17 MET 1 H 0.13 -0.02 -0.02 -0.55 8.47 8.01 2kc1A17 MET 1 HA 0.12 0.09 0.53 -0.75 4.52 4.49 2kc1A17 MET 1 HB2 0.17 -0.01 0.06 -0.04 2.15 2.34 2kc1A17 MET 1 HB3 0.52 -0.03 -0.05 -0.04 2.03 2.43 2kc1A17 MET 1 HG2 0.10 0.17 -0.09 -0.04 2.63 2.77 2kc1A17 MET 1 HG3 0.09 -0.02 0.08 -0.04 2.56 2.67 2kc1A17 MET 1 HE3 0.19 0.00 -0.05 -0.04 2.10 2.21 2kc1A17 VAL 2 H 0.07 0.08 0.11 -0.55 8.24 7.95 2kc1A17 VAL 2 HA 0.04 0.11 0.52 -0.75 4.13 4.05 2kc1A17 VAL 2 HB 0.03 0.04 0.13 -0.04 2.12 2.28 2kc1A17 VAL 2 HG13 0.02 -0.02 0.13 -0.04 0.97 1.06 2kc1A17 VAL 2 HG23 0.00 0.00 -0.11 -0.04 0.95 0.80 2kc1A17 ALA 3 H -0.02 0.23 0.23 -0.55 8.40 8.29 2kc1A17 ALA 3 HA -0.27 0.10 0.92 -0.75 4.34 4.35 2kc1A17 ALA 3 HB3 -0.58 0.01 -0.07 -0.04 1.41 0.73 2kc1A17 LEU 4 H -0.09 0.36 0.19 -0.55 8.37 8.28 2kc1A17 LEU 4 HA -0.01 0.00 0.51 -0.75 4.35 4.10 2kc1A17 LEU 4 HB2 0.04 -0.02 -0.05 -0.04 1.64 1.57 2kc1A17 LEU 4 HB3 0.05 0.02 -0.24 -0.04 1.64 1.43 2kc1A17 LEU 4 HG 0.00 0.03 -0.04 -0.04 1.64 1.59 2kc1A17 LEU 4 HD13 -0.02 -0.04 -0.09 -0.04 0.93 0.74 2kc1A17 LEU 4 HD23 0.01 0.00 -0.12 -0.04 0.89 0.74 2kc1A17 SER 5 H -0.01 0.17 0.25 -0.55 8.46 8.33 2kc1A17 SER 5 HA -0.05 0.28 0.98 -0.75 4.49 4.94 2kc1A17 SER 5 HB2 -0.01 -0.09 0.26 -0.04 3.95 4.06 2kc1A17 SER 5 HB3 -0.04 0.05 0.01 -0.04 3.93 3.91 2kc1A17 LEU 6 H 0.09 0.42 0.28 -0.55 8.37 8.61 2kc1A17 LEU 6 HA 0.04 0.22 1.02 -0.75 4.35 4.88 2kc1A17 LEU 6 HB2 0.27 -0.05 -0.10 -0.04 1.64 1.73 2kc1A17 LEU 6 HB3 0.09 0.03 -0.15 -0.04 1.64 1.57 2kc1A17 LEU 6 HG 0.04 0.21 -0.16 -0.04 1.64 1.69 2kc1A17 LEU 6 HD13 0.10 -0.08 -0.69 -0.04 0.93 0.21 2kc1A17 LEU 6 HD23 -0.01 -0.05 -0.29 -0.04 0.89 0.50 2kc1A17 LYS 7 H 0.04 0.87 0.36 -0.55 8.42 9.13 2kc1A17 LYS 7 HA 0.02 0.12 0.81 -0.75 4.32 4.52 2kc1A17 LYS 7 HB2 0.02 -0.06 0.09 -0.04 1.87 1.88 2kc1A17 LYS 7 HB3 0.02 -0.01 -0.14 -0.04 1.79 1.62 2kc1A17 LYS 7 HG2 0.01 0.08 -0.13 -0.04 1.46 1.38 2kc1A17 LYS 7 HG3 0.01 0.01 -0.10 -0.04 1.46 1.34 2kc1A17 LYS 7 HD2 0.00 -0.00 -0.22 -0.04 1.69 1.44 2kc1A17 LYS 7 HD3 0.00 -0.03 -0.27 -0.04 1.68 1.33 2kc1A17 LYS 7 HE2 0.00 0.01 -0.08 -0.04 2.99 2.88 2kc1A17 LYS 7 HE3 -0.01 -0.03 -0.09 -0.04 2.99 2.83 2kc1A17 ILE 8 H 0.05 0.88 0.36 -0.55 8.25 8.99 2kc1A17 ILE 8 HA 0.10 0.26 0.89 -0.75 4.18 4.67 2kc1A17 ILE 8 HB 0.06 0.07 0.21 -0.04 1.89 2.19 2kc1A17 ILE 8 HG12 0.19 0.05 -0.09 -0.04 1.49 1.60 2kc1A17 ILE 8 HG13 0.22 -0.02 -0.06 -0.04 1.21 1.31 2kc1A17 ILE 8 HG23 0.12 -0.03 -0.15 -0.04 0.93 0.83 2kc1A17 ILE 8 HD13 0.22 -0.00 -0.16 -0.04 0.88 0.90 2kc1A17 SER 9 H 0.07 0.83 0.40 -0.55 8.46 9.22 2kc1A17 SER 9 HA 0.05 0.26 0.66 -0.75 4.49 4.71 2kc1A17 SER 9 HB2 0.04 0.00 -0.18 -0.04 3.95 3.77 2kc1A17 SER 9 HB3 0.05 -0.07 0.00 -0.04 3.93 3.87 2kc1A17 ILE 10 H 0.07 0.90 0.18 -0.55 8.25 8.84 2kc1A17 ILE 10 HA 0.11 0.36 0.87 -0.75 4.18 4.78 2kc1A17 ILE 10 HB 0.07 -0.06 0.22 -0.04 1.89 2.08 2kc1A17 ILE 10 HG12 0.29 0.08 -0.04 -0.04 1.49 1.79 2kc1A17 ILE 10 HG13 0.12 -0.04 -0.16 -0.04 1.21 1.10 2kc1A17 ILE 10 HG23 0.09 0.06 -0.10 -0.04 0.93 0.94 2kc1A17 ILE 10 HD13 0.07 -0.01 -0.20 -0.04 0.88 0.70 2kc1A17 GLY 11 H 0.06 0.32 -0.03 -0.55 8.43 8.23 2kc1A17 GLY 11 HA2 0.04 0.04 0.35 -0.51 4.01 3.93 2kc1A17 GLY 11 HA3 0.04 0.08 0.50 -0.51 4.01 4.13 2kc1A17 ASN 12 H 0.03 0.38 0.28 -0.55 8.53 8.68 2kc1A17 ASN 12 HA 0.02 0.16 0.48 -0.75 4.76 4.66 2kc1A17 ASN 12 HB2 0.02 -0.00 -0.01 -0.04 2.88 2.85 2kc1A17 ASN 12 HB3 0.02 -0.02 0.12 -0.04 2.79 2.86 2kc1A17 ASN 12 HD21 0.01 -0.03 0.05 -0.04 7.03 7.02 2kc1A17 ASN 12 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.69 2kc1A17 VAL 13 H 0.03 0.43 -0.01 -0.55 8.24 8.15 2kc1A17 VAL 13 HA 0.02 0.14 0.75 -0.75 4.13 4.28 2kc1A17 VAL 13 HB 0.03 0.03 0.26 -0.04 2.12 2.40 2kc1A17 VAL 13 HG13 0.02 -0.00 -0.13 -0.04 0.97 0.82 2kc1A17 VAL 13 HG23 0.02 -0.00 0.03 -0.04 0.95 0.95 2kc1A17 VAL 14 H 0.02 0.23 0.13 -0.55 8.24 8.07 2kc1A17 VAL 14 HA 0.03 0.30 0.74 -0.75 4.13 4.45 2kc1A17 VAL 14 HB 0.01 -0.01 0.11 -0.04 2.12 2.20 2kc1A17 VAL 14 HG13 0.02 -0.01 -0.29 -0.04 0.97 0.64 2kc1A17 VAL 14 HG23 0.02 0.02 -0.19 -0.04 0.95 0.75 2kc1A17 LYS 15 H 0.03 0.86 0.35 -0.55 8.42 9.10 2kc1A17 LYS 15 HA -0.00 0.16 0.95 -0.75 4.32 4.67 2kc1A17 LYS 15 HB2 0.01 0.01 0.08 -0.04 1.87 1.93 2kc1A17 LYS 15 HB3 -0.01 0.06 0.02 -0.04 1.79 1.81 2kc1A17 LYS 15 HG2 0.01 -0.05 -0.39 -0.04 1.46 0.99 2kc1A17 LYS 15 HG3 0.00 -0.03 -0.05 -0.04 1.46 1.34 2kc1A17 LYS 15 HD2 -0.01 0.00 0.05 -0.04 1.69 1.70 2kc1A17 LYS 15 HD3 0.00 0.13 0.05 -0.04 1.68 1.83 2kc1A17 LYS 15 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 2kc1A17 LYS 15 HE3 0.00 -0.03 -0.06 -0.04 2.99 2.87 2kc1A17 THR 16 H -0.02 0.15 0.15 -0.55 8.28 8.02 2kc1A17 THR 16 HA -0.02 0.12 0.61 -0.75 4.39 4.34 2kc1A17 THR 16 HB -0.03 -0.00 0.08 -0.04 4.32 4.33 2kc1A17 THR 16 HG23 -0.04 0.00 -0.18 -0.04 1.22 0.97 2kc1A17 MET 17 H -0.09 0.70 0.37 -0.55 8.47 8.90 2kc1A17 MET 17 HA -0.25 0.15 0.87 -0.75 4.52 4.54 2kc1A17 MET 17 HB2 -0.27 0.02 0.04 -0.04 2.15 1.90 2kc1A17 MET 17 HB3 -1.15 -0.01 -0.12 -0.04 2.03 0.70 2kc1A17 MET 17 HG2 -0.11 0.05 -0.45 -0.04 2.63 2.08 2kc1A17 MET 17 HG3 -0.09 -0.05 -0.10 -0.04 2.56 2.28 2kc1A17 MET 17 HE3 -0.34 -0.00 -0.13 -0.04 2.10 1.58 2kc1A17 GLN 18 H -0.33 0.21 0.10 -0.55 8.47 7.91 2kc1A17 GLN 18 HA -0.22 0.13 0.85 -0.75 4.36 4.36 2kc1A17 GLN 18 HB2 -0.11 0.01 0.14 -0.04 2.15 2.15 2kc1A17 GLN 18 HB3 -0.15 -0.00 -0.08 -0.04 2.02 1.75 2kc1A17 GLN 18 HG2 -0.07 0.01 -0.08 -0.04 2.40 2.22 2kc1A17 GLN 18 HG3 -0.08 -0.02 -0.12 -0.04 2.39 2.13 2kc1A17 GLN 18 HE21 0.08 -0.08 0.02 -0.04 6.97 6.96 2kc1A17 GLN 18 HE22 0.14 0.37 0.10 -0.04 7.69 8.27 2kc1A17 PHE 19 H -0.10 0.68 0.12 -0.55 8.34 8.49 2kc1A17 PHE 19 HA -0.11 0.15 0.90 -0.75 4.62 4.81 2kc1A17 PHE 19 HB2 -0.08 0.11 0.02 -0.04 3.15 3.16 2kc1A17 PHE 19 HB3 -0.07 -0.02 0.01 -0.04 3.06 2.94 2kc1A17 PHE 19 HD2 -0.06 0.02 -0.05 -0.04 7.28 7.16 2kc1A17 PHE 19 HE2 -0.05 0.07 -0.09 -0.04 7.38 7.26 2kc1A17 PHE 19 HZ -0.06 0.01 -0.13 -0.04 7.32 7.10 2kc1A17 GLU 20 H 0.04 0.15 0.14 -0.55 8.60 8.38 2kc1A17 GLU 20 HA -0.18 0.24 0.91 -0.75 4.29 4.50 2kc1A17 GLU 20 HB2 -0.00 -0.05 0.07 -0.04 2.09 2.07 2kc1A17 GLU 20 HB3 -0.02 -0.01 0.06 -0.04 1.99 1.97 2kc1A17 GLU 20 HG2 -0.26 0.07 -0.05 -0.04 2.34 2.06 2kc1A17 GLU 20 HG3 -0.09 0.02 -0.05 -0.04 2.34 2.18 2kc1A17 PRO 21 HA 0.00 0.08 0.33 -0.51 4.44 4.35 2kc1A17 PRO 21 HB2 0.01 0.02 0.02 -0.04 2.28 2.29 2kc1A17 PRO 21 HB3 0.00 0.10 0.13 -0.04 2.02 2.21 2kc1A17 PRO 21 HG2 0.00 -0.00 0.11 -0.04 2.03 2.10 2kc1A17 PRO 21 HG3 -0.01 0.17 0.12 -0.04 2.03 2.27 2kc1A17 PRO 21 HD2 -0.05 0.09 0.26 -0.04 3.68 3.93 2kc1A17 PRO 21 HD3 -0.07 0.25 0.32 -0.04 3.65 4.10 2kc1A17 SER 22 H 0.00 0.14 -0.32 -0.55 8.46 7.74 2kc1A17 SER 22 HA 0.02 0.12 0.60 -0.75 4.49 4.47 2kc1A17 SER 22 HB2 0.02 0.01 0.02 -0.04 3.95 3.96 2kc1A17 SER 22 HB3 0.01 0.04 0.14 -0.04 3.93 4.08 2kc1A17 THR 23 H -0.01 0.36 -0.51 -0.55 8.28 7.58 2kc1A17 THR 23 HA -0.03 0.08 0.62 -0.75 4.39 4.31 2kc1A17 THR 23 HB -0.04 0.02 0.07 -0.04 4.32 4.34 2kc1A17 THR 23 HG23 -0.03 0.05 -0.07 -0.04 1.22 1.12 2kc1A17 MET 24 H -0.13 0.13 0.19 -0.55 8.47 8.11 2kc1A17 MET 24 HA -0.04 0.23 0.64 -0.75 4.52 4.59 2kc1A17 MET 24 HB2 -0.59 -0.14 0.15 -0.04 2.15 1.54 2kc1A17 MET 24 HB3 -0.15 0.18 0.15 -0.04 2.03 2.17 2kc1A17 MET 24 HG2 -0.07 -0.00 0.10 -0.04 2.63 2.62 2kc1A17 MET 24 HG3 0.01 0.02 0.05 -0.04 2.56 2.60 2kc1A17 MET 24 HE3 0.17 0.10 -0.08 -0.04 2.10 2.24 2kc1A17 VAL 25 H 0.03 0.87 0.36 -0.55 8.24 8.95 2kc1A17 VAL 25 HA -0.09 0.03 0.26 -0.75 4.13 3.58 2kc1A17 VAL 25 HB 0.11 0.11 -0.01 -0.04 2.12 2.29 2kc1A17 VAL 25 HG13 0.03 -0.00 -0.30 -0.04 0.97 0.66 2kc1A17 VAL 25 HG23 0.03 0.02 -0.21 -0.04 0.95 0.76 2kc1A17 TYR 26 H 0.18 0.32 0.01 -0.55 8.29 8.25 2kc1A17 TYR 26 HA 0.07 0.15 0.45 -0.75 4.56 4.47 2kc1A17 TYR 26 HB2 0.05 0.04 0.07 -0.04 3.06 3.18 2kc1A17 TYR 26 HB3 0.05 -0.04 0.15 -0.04 2.98 3.10 2kc1A17 TYR 26 HD2 0.03 0.19 -0.02 -0.04 7.15 7.30 2kc1A17 TYR 26 HE2 0.02 0.04 -0.02 -0.04 6.85 6.85 2kc1A17 ASP 27 H -0.62 0.14 -0.49 -0.55 8.40 6.89 2kc1A17 ASP 27 HA -0.18 0.12 0.56 -0.75 4.63 4.38 2kc1A17 ASP 27 HB2 -0.71 -0.02 0.09 -0.04 2.71 2.03 2kc1A17 ASP 27 HB3 -0.28 0.04 0.09 -0.04 2.70 2.51 2kc1A17 ALA 28 H -0.17 0.62 -0.09 -0.55 8.40 8.22 2kc1A17 ALA 28 HA 0.04 0.04 0.51 -0.75 4.34 4.17 2kc1A17 ALA 28 HB3 -0.41 0.04 0.00 -0.04 1.41 1.01 2kc1A17 CYS 29 H -0.04 0.55 -0.16 -0.55 8.50 8.30 2kc1A17 CYS 29 HA -0.24 0.04 0.43 -0.75 4.58 4.06 2kc1A17 CYS 29 HB2 0.13 0.13 0.10 -0.04 2.97 3.29 2kc1A17 CYS 29 HB3 0.22 0.01 -0.02 -0.04 2.97 3.14 2kc1A17 ARG 30 H -0.01 0.32 -0.39 -0.55 8.46 7.83 2kc1A17 ARG 30 HA -0.00 0.03 0.42 -0.75 4.34 4.04 2kc1A17 ARG 30 HB2 0.06 0.04 0.17 -0.04 1.90 2.13 2kc1A17 ARG 30 HB3 -0.02 0.15 0.27 -0.04 1.80 2.16 2kc1A17 ARG 30 HG2 0.01 0.02 -0.24 -0.04 1.67 1.42 2kc1A17 ARG 30 HG3 0.03 -0.02 0.02 -0.04 1.67 1.66 2kc1A17 ARG 30 HD2 0.06 -0.03 0.01 -0.04 3.22 3.22 2kc1A17 ARG 30 HD3 -0.00 -0.02 0.03 -0.04 3.22 3.18 2kc1A17 MET 31 H -0.00 0.46 -0.31 -0.55 8.47 8.07 2kc1A17 MET 31 HA -0.00 0.02 0.37 -0.75 4.52 4.16 2kc1A17 MET 31 HB2 0.19 0.17 0.19 -0.04 2.15 2.65 2kc1A17 MET 31 HB3 0.03 -0.03 0.03 -0.04 2.03 2.02 2kc1A17 MET 31 HG2 0.03 -0.03 0.04 -0.04 2.63 2.62 2kc1A17 MET 31 HG3 0.03 0.26 0.08 -0.04 2.56 2.89 2kc1A17 MET 31 HE3 0.04 -0.03 -0.01 -0.04 2.10 2.06 2kc1A17 ILE 32 H -0.05 0.40 -0.30 -0.55 8.25 7.75 2kc1A17 ILE 32 HA -0.06 0.02 0.48 -0.75 4.18 3.86 2kc1A17 ILE 32 HB -0.46 0.11 0.08 -0.04 1.89 1.58 2kc1A17 ILE 32 HG12 0.13 -0.05 -0.02 -0.04 1.49 1.50 2kc1A17 ILE 32 HG13 0.05 0.31 0.12 -0.04 1.21 1.65 2kc1A17 ILE 32 HG23 -0.10 -0.01 -0.03 -0.04 0.93 0.76 2kc1A17 ILE 32 HD13 -0.19 -0.03 -0.06 -0.04 0.88 0.55 2kc1A17 ARG 33 H -0.17 0.48 -0.14 -0.55 8.46 8.08 2kc1A17 ARG 33 HA -0.08 0.03 0.33 -0.75 4.34 3.86 2kc1A17 ARG 33 HB2 -0.05 0.16 0.13 -0.04 1.90 2.10 2kc1A17 ARG 33 HB3 -0.03 -0.05 -0.06 -0.04 1.80 1.62 2kc1A17 ARG 33 HG2 -0.05 -0.01 -0.17 -0.04 1.67 1.40 2kc1A17 ARG 33 HG3 -0.17 0.09 -0.02 -0.04 1.67 1.53 2kc1A17 ARG 33 HD2 0.05 0.04 -0.03 -0.04 3.22 3.25 2kc1A17 ARG 33 HD3 0.02 -0.06 -0.07 -0.04 3.22 3.07 2kc1A17 GLU 34 H -0.04 0.27 -0.53 -0.55 8.60 7.75 2kc1A17 GLU 34 HA -0.02 0.04 0.44 -0.75 4.29 4.00 2kc1A17 GLU 34 HB2 -0.02 0.09 0.14 -0.04 2.09 2.26 2kc1A17 GLU 34 HB3 -0.01 -0.07 0.01 -0.04 1.99 1.88 2kc1A17 GLU 34 HG2 -0.01 0.31 0.01 -0.04 2.34 2.61 2kc1A17 GLU 34 HG3 -0.00 -0.10 -0.04 -0.04 2.34 2.15 2kc1A17 ARG 35 H -0.04 0.32 -0.14 -0.55 8.46 8.05 2kc1A17 ARG 35 HA -0.03 0.05 0.55 -0.75 4.34 4.16 2kc1A17 ARG 35 HB2 -0.06 0.00 0.12 -0.04 1.90 1.92 2kc1A17 ARG 35 HB3 -0.06 -0.04 0.19 -0.04 1.80 1.85 2kc1A17 ARG 35 HG2 -0.08 -0.05 0.03 -0.04 1.67 1.52 2kc1A17 ARG 35 HG3 -0.05 -0.00 -0.12 -0.04 1.67 1.46 2kc1A17 ARG 35 HD2 -0.04 -0.03 0.05 -0.04 3.22 3.15 2kc1A17 ARG 35 HD3 -0.03 0.05 0.12 -0.04 3.22 3.31 2kc1A17 ILE 36 H -0.05 0.80 0.16 -0.55 8.25 8.61 2kc1A17 ILE 36 HA -0.02 0.21 0.90 -0.75 4.18 4.51 2kc1A17 ILE 36 HB -0.03 -0.04 0.10 -0.04 1.89 1.87 2kc1A17 ILE 36 HG12 -0.03 0.07 -0.14 -0.04 1.49 1.35 2kc1A17 ILE 36 HG13 -0.05 -0.04 -0.03 -0.04 1.21 1.05 2kc1A17 ILE 36 HG23 -0.01 -0.08 0.01 -0.04 0.93 0.81 2kc1A17 ILE 36 HD13 -0.02 -0.00 -0.05 -0.04 0.88 0.76 2kc1A17 PRO 37 HA -0.01 0.19 0.39 -0.51 4.44 4.49 2kc1A17 PRO 37 HB2 -0.00 0.02 0.04 -0.04 2.28 2.30 2kc1A17 PRO 37 HB3 -0.01 0.07 0.10 -0.04 2.02 2.14 2kc1A17 PRO 37 HG2 -0.00 0.01 0.03 -0.04 2.03 2.02 2kc1A17 PRO 37 HG3 -0.00 0.05 0.08 -0.04 2.03 2.11 2kc1A17 PRO 37 HD2 -0.01 0.05 0.26 -0.04 3.68 3.94 2kc1A17 PRO 37 HD3 -0.01 0.27 0.21 -0.04 3.65 4.07 2kc1A17 GLU 38 H -0.00 0.08 -0.40 -0.55 8.60 7.73 2kc1A17 GLU 38 HA 0.01 0.13 0.33 -0.75 4.29 4.01 2kc1A17 GLU 38 HB2 0.02 -0.00 -0.01 -0.04 2.09 2.05 2kc1A17 GLU 38 HB3 0.02 0.03 0.07 -0.04 1.99 2.07 2kc1A17 GLU 38 HG2 0.01 0.03 0.01 -0.04 2.34 2.35 2kc1A17 GLU 38 HG3 0.00 -0.04 0.05 -0.04 2.34 2.31 2kc1A17 ALA 39 H -0.01 0.26 -0.42 -0.55 8.40 7.68 2kc1A17 ALA 39 HA 0.14 0.09 0.47 -0.75 4.34 4.27 2kc1A17 ALA 39 HB3 -0.15 0.02 -0.13 -0.04 1.41 1.11 2kc1A17 LEU 40 H -0.02 0.26 -0.55 -0.55 8.37 7.52 2kc1A17 LEU 40 HA -0.05 -0.02 0.52 -0.75 4.35 4.04 2kc1A17 LEU 40 HB2 -0.01 0.25 0.19 -0.04 1.64 2.03 2kc1A17 LEU 40 HB3 -0.01 -0.08 -0.01 -0.04 1.64 1.51 2kc1A17 LEU 40 HG -0.03 0.05 0.06 -0.04 1.64 1.68 2kc1A17 LEU 40 HD13 -0.01 0.01 0.05 -0.04 0.93 0.93 2kc1A17 LEU 40 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 2kc1A17 ALA 41 H -0.05 0.04 0.19 -0.55 8.40 8.03 2kc1A17 ALA 41 HA 0.04 0.07 0.51 -0.75 4.34 4.20 2kc1A17 ALA 41 HB3 -0.02 0.05 -0.15 -0.04 1.41 1.24 2kc1A17 GLY 42 H -0.04 0.23 0.22 -0.55 8.43 8.30 2kc1A17 GLY 42 HA2 0.15 0.09 0.47 -0.51 4.01 4.21 2kc1A17 GLY 42 HA3 0.39 0.07 0.34 -0.51 4.01 4.30 2kc1A17 PRO 43 HA 0.13 0.16 0.47 -0.51 4.44 4.68 2kc1A17 PRO 43 HB2 0.08 -0.14 0.07 -0.04 2.28 2.25 2kc1A17 PRO 43 HB3 0.07 0.08 0.14 -0.04 2.02 2.27 2kc1A17 PRO 43 HG2 0.05 0.06 0.10 -0.04 2.03 2.20 2kc1A17 PRO 43 HG3 0.07 0.08 0.10 -0.04 2.03 2.24 2kc1A17 PRO 43 HD2 0.13 0.10 0.21 -0.04 3.68 4.08 2kc1A17 PRO 43 HD3 0.11 0.18 0.25 -0.04 3.65 4.16 2kc1A17 PRO 44 HA 0.33 0.14 0.21 -0.51 4.44 4.62 2kc1A17 PRO 44 HB2 0.19 -0.01 0.01 -0.04 2.28 2.43 2kc1A17 PRO 44 HB3 0.21 0.04 0.06 -0.04 2.02 2.29 2kc1A17 PRO 44 HG2 0.13 0.03 0.06 -0.04 2.03 2.22 2kc1A17 PRO 44 HG3 0.12 0.11 0.07 -0.04 2.03 2.29 2kc1A17 PRO 44 HD2 0.10 0.08 0.17 -0.04 3.68 3.99 2kc1A17 PRO 44 HD3 0.11 0.16 0.26 -0.04 3.65 4.14 2kc1A17 ASN 45 H 0.12 -0.01 -0.69 -0.55 8.53 7.41 2kc1A17 ASN 45 HA 0.06 0.19 0.77 -0.75 4.76 5.02 2kc1A17 ASN 45 HB2 0.02 -0.01 -0.00 -0.04 2.88 2.84 2kc1A17 ASN 45 HB3 -0.01 0.03 0.06 -0.04 2.79 2.83 2kc1A17 ASN 45 HD21 -0.02 0.03 0.01 -0.04 7.03 7.00 2kc1A17 ASN 45 HD22 -0.04 -0.02 -0.01 -0.04 7.74 7.64 2kc1A17 ASP 46 H 0.08 0.30 -0.07 -0.55 8.40 8.16 2kc1A17 ASP 46 HA -0.17 0.13 0.73 -0.75 4.63 4.56 2kc1A17 ASP 46 HB2 -0.13 0.11 0.07 -0.04 2.71 2.73 2kc1A17 ASP 46 HB3 -0.41 -0.00 0.07 -0.04 2.70 2.31 2kc1A17 PHE 47 H 0.19 0.05 -0.29 -0.55 8.34 7.74 2kc1A17 PHE 47 HA -0.10 0.06 0.93 -0.75 4.62 4.76 2kc1A17 PHE 47 HB2 -0.03 -0.03 -0.11 -0.04 3.15 2.94 2kc1A17 PHE 47 HB3 -0.59 -0.00 -0.11 -0.04 3.06 2.32 2kc1A17 PHE 47 HD2 -0.12 0.06 -0.38 -0.04 7.28 6.80 2kc1A17 PHE 47 HE2 -0.02 -0.08 -0.15 -0.04 7.38 7.09 2kc1A17 PHE 47 HZ -0.00 0.02 -0.20 -0.04 7.32 7.10 2kc1A17 GLY 48 H 0.19 0.58 0.25 -0.55 8.43 8.90 2kc1A17 GLY 48 HA2 0.32 0.02 0.31 -0.51 4.01 4.15 2kc1A17 GLY 48 HA3 0.38 0.09 0.41 -0.51 4.01 4.39 2kc1A17 LEU 49 H 0.25 0.15 0.13 -0.55 8.37 8.36 2kc1A17 LEU 49 HA 0.17 0.16 0.71 -0.75 4.35 4.64 2kc1A17 LEU 49 HB2 -0.03 -0.04 0.10 -0.04 1.64 1.63 2kc1A17 LEU 49 HB3 -0.07 0.02 -0.11 -0.04 1.64 1.43 2kc1A17 LEU 49 HG 0.10 -0.01 -0.06 -0.04 1.64 1.63 2kc1A17 LEU 49 HD13 -0.23 -0.02 -0.10 -0.04 0.93 0.54 2kc1A17 LEU 49 HD23 0.11 0.02 -0.19 -0.04 0.89 0.79 2kc1A17 PHE 50 H -0.02 0.42 0.11 -0.55 8.34 8.29 2kc1A17 PHE 50 HA -0.62 0.23 0.99 -0.75 4.62 4.47 2kc1A17 PHE 50 HB2 -1.88 0.04 -0.12 -0.04 3.15 1.15 2kc1A17 PHE 50 HB3 -0.57 0.01 0.21 -0.04 3.06 2.66 2kc1A17 PHE 50 HD2 -1.45 -0.07 -0.23 -0.04 7.28 5.49 2kc1A17 PHE 50 HE2 -0.29 0.05 -0.22 -0.04 7.38 6.88 2kc1A17 PHE 50 HZ -0.15 -0.03 -0.05 -0.04 7.32 7.05 2kc1A17 LEU 51 H -0.61 0.67 0.21 -0.55 8.37 8.10 2kc1A17 LEU 51 HA -0.27 0.05 0.71 -0.75 4.35 4.08 2kc1A17 LEU 51 HB2 -0.27 -0.03 0.13 -0.04 1.64 1.44 2kc1A17 LEU 51 HB3 -0.36 -0.11 0.30 -0.04 1.64 1.42 2kc1A17 LEU 51 HG -0.19 0.12 -0.09 -0.04 1.64 1.43 2kc1A17 LEU 51 HD13 -0.11 0.00 0.03 -0.04 0.93 0.81 2kc1A17 LEU 51 HD23 -0.07 0.01 0.01 -0.04 0.89 0.79 2kc1A17 SER 52 H -0.20 0.26 0.37 -0.55 8.46 8.35 2kc1A17 SER 52 HA -0.21 -0.01 0.26 -0.75 4.49 3.77 2kc1A17 SER 52 HB2 0.01 0.06 -0.02 -0.04 3.95 3.96 2kc1A17 SER 52 HB3 0.04 -0.03 0.03 -0.04 3.93 3.94 2kc1A17 ASP 53 H -0.03 0.16 0.09 -0.55 8.40 8.08 2kc1A17 ASP 53 HA -0.05 0.19 0.59 -0.75 4.63 4.61 2kc1A17 ASP 53 HB2 -0.12 0.21 -0.31 -0.04 2.71 2.45 2kc1A17 ASP 53 HB3 -0.04 0.01 -0.08 -0.04 2.70 2.55 2kc1A17 ASP 54 H -0.01 0.15 0.13 -0.55 8.40 8.12 2kc1A17 ASP 54 HA 0.01 0.14 0.56 -0.75 4.63 4.59 2kc1A17 ASP 54 HB2 -0.00 0.03 0.11 -0.04 2.71 2.81 2kc1A17 ASP 54 HB3 -0.00 -0.04 0.15 -0.04 2.70 2.77 2kc1A17 ASP 55 H 0.01 0.05 -0.05 -0.55 8.40 7.87 2kc1A17 ASP 55 HA 0.04 0.35 0.95 -0.75 4.63 5.21 2kc1A17 ASP 55 HB2 0.02 0.06 -0.08 -0.04 2.71 2.67 2kc1A17 ASP 55 HB3 0.02 -0.09 0.10 -0.04 2.70 2.69 2kc1A17 PRO 56 HA 0.29 0.09 0.32 -0.51 4.44 4.63 2kc1A17 PRO 56 HB2 0.10 0.08 -0.01 -0.04 2.28 2.41 2kc1A17 PRO 56 HB3 0.05 0.06 0.08 -0.04 2.02 2.18 2kc1A17 PRO 56 HG2 0.06 0.02 0.04 -0.04 2.03 2.10 2kc1A17 PRO 56 HG3 0.04 0.09 0.07 -0.04 2.03 2.18 2kc1A17 PRO 56 HD2 0.04 0.08 0.25 -0.04 3.68 4.01 2kc1A17 PRO 56 HD3 0.05 0.24 0.17 -0.04 3.65 4.07 2kc1A17 LYS 57 H 0.07 0.00 -0.45 -0.55 8.42 7.48 2kc1A17 LYS 57 HA 0.10 0.19 0.64 -0.75 4.32 4.49 2kc1A17 LYS 57 HB2 0.05 -0.01 0.05 -0.04 1.87 1.92 2kc1A17 LYS 57 HB3 0.04 -0.06 0.00 -0.04 1.79 1.73 2kc1A17 LYS 57 HG2 0.04 0.04 -0.11 -0.04 1.46 1.39 2kc1A17 LYS 57 HG3 0.05 0.02 0.05 -0.04 1.46 1.53 2kc1A17 LYS 57 HD2 0.03 -0.02 -0.05 -0.04 1.69 1.60 2kc1A17 LYS 57 HD3 0.03 0.00 -0.03 -0.04 1.68 1.65 2kc1A17 LYS 57 HE2 0.03 0.01 -0.00 -0.04 2.99 2.99 2kc1A17 LYS 57 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.95 2kc1A17 LYS 58 H 0.04 0.12 -0.16 -0.55 8.42 7.87 2kc1A17 LYS 58 HA 0.00 0.15 0.63 -0.75 4.32 4.35 2kc1A17 LYS 58 HB2 -0.01 -0.06 0.12 -0.04 1.87 1.88 2kc1A17 LYS 58 HB3 -0.02 0.02 0.08 -0.04 1.79 1.82 2kc1A17 LYS 58 HG2 0.00 0.06 -0.03 -0.04 1.46 1.45 2kc1A17 LYS 58 HG3 0.01 -0.10 -0.04 -0.04 1.46 1.30 2kc1A17 LYS 58 HD2 0.00 -0.11 0.05 -0.04 1.69 1.59 2kc1A17 LYS 58 HD3 -0.01 0.03 0.02 -0.04 1.68 1.69 2kc1A17 LYS 58 HE2 0.00 0.03 -0.01 -0.04 2.99 2.97 2kc1A17 LYS 58 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.92 2kc1A17 GLY 59 H 0.02 0.18 -0.08 -0.55 8.43 8.00 2kc1A17 GLY 59 HA2 -0.39 0.22 0.61 -0.51 4.01 3.94 2kc1A17 GLY 59 HA3 -0.40 -0.08 0.21 -0.51 4.01 3.23 2kc1A17 ILE 60 H -0.55 0.28 0.21 -0.55 8.25 7.64 2kc1A17 ILE 60 HA -0.00 0.21 0.89 -0.75 4.18 4.53 2kc1A17 ILE 60 HB 0.09 0.00 -0.05 -0.04 1.89 1.88 2kc1A17 ILE 60 HG12 -0.16 0.07 0.15 -0.04 1.49 1.51 2kc1A17 ILE 60 HG13 -0.14 -0.13 0.02 -0.04 1.21 0.91 2kc1A17 ILE 60 HG23 0.01 0.06 -0.16 -0.04 0.93 0.80 2kc1A17 ILE 60 HD13 0.14 0.01 -0.00 -0.04 0.88 0.99 2kc1A17 TRP 61 H 0.32 0.19 0.13 -0.55 7.97 8.06 2kc1A17 TRP 61 HA 0.09 0.19 0.86 -0.75 4.62 5.01 2kc1A17 TRP 61 HB2 0.10 -0.03 0.14 -0.04 3.23 3.39 2kc1A17 TRP 61 HB3 0.08 0.05 -0.06 -0.04 3.23 3.25 2kc1A17 TRP 61 HD1 0.18 0.04 0.01 -0.04 7.22 7.40 2kc1A17 TRP 61 HE1 -0.06 0.05 -0.05 -0.04 10.20 10.10 2kc1A17 TRP 61 HE3 0.09 0.04 -0.24 -0.04 7.59 7.44 2kc1A17 TRP 61 HZ2 -0.29 0.04 -0.08 -0.04 7.44 7.07 2kc1A17 TRP 61 HZ3 0.02 0.12 -0.28 -0.04 7.13 6.96 2kc1A17 TRP 61 HH2 -0.11 0.09 -0.50 -0.04 7.19 6.63 2kc1A17 LEU 62 H 0.02 0.64 0.30 -0.55 8.37 8.78 2kc1A17 LEU 62 HA -0.53 0.04 0.49 -0.75 4.35 3.60 2kc1A17 LEU 62 HB2 -0.16 -0.03 0.14 -0.04 1.64 1.55 2kc1A17 LEU 62 HB3 -0.36 -0.00 -0.06 -0.04 1.64 1.17 2kc1A17 LEU 62 HG -1.71 0.03 -0.05 -0.04 1.64 -0.12 2kc1A17 LEU 62 HD13 -0.32 0.00 -0.13 -0.04 0.93 0.44 2kc1A17 LEU 62 HD23 -0.31 -0.01 -0.09 -0.04 0.89 0.44 2kc1A17 GLU 63 H 0.33 0.15 0.17 -0.55 8.60 8.70 2kc1A17 GLU 63 HA 0.14 0.15 0.62 -0.75 4.29 4.45 2kc1A17 GLU 63 HB2 0.23 -0.03 0.09 -0.04 2.09 2.34 2kc1A17 GLU 63 HB3 0.12 -0.08 0.06 -0.04 1.99 2.05 2kc1A17 GLU 63 HG2 0.15 0.05 0.02 -0.04 2.34 2.52 2kc1A17 GLU 63 HG3 0.29 0.09 0.09 -0.04 2.34 2.77 2kc1A17 ALA 64 H 0.11 0.26 0.21 -0.55 8.40 8.44 2kc1A17 ALA 64 HA 0.23 -0.08 0.44 -0.75 4.34 4.18 2kc1A17 ALA 64 HB3 0.10 0.05 0.13 -0.04 1.41 1.65 2kc1A17 GLY 65 H 0.09 0.07 -0.22 -0.55 8.43 7.83 2kc1A17 GLY 65 HA2 0.10 0.10 0.42 -0.51 4.01 4.12 2kc1A17 GLY 65 HA3 0.04 0.03 0.30 -0.51 4.01 3.87 2kc1A17 LYS 66 H 0.14 0.34 -0.70 -0.55 8.42 7.65 2kc1A17 LYS 66 HA -0.10 0.20 0.94 -0.75 4.32 4.61 2kc1A17 LYS 66 HB2 0.42 0.08 0.08 -0.04 1.87 2.40 2kc1A17 LYS 66 HB3 0.05 0.00 0.14 -0.04 1.79 1.94 2kc1A17 LYS 66 HG2 0.09 -0.17 -0.22 -0.04 1.46 1.12 2kc1A17 LYS 66 HG3 0.17 0.03 -0.00 -0.04 1.46 1.62 2kc1A17 LYS 66 HD2 -0.66 0.02 0.01 -0.04 1.69 1.03 2kc1A17 LYS 66 HD3 -0.27 0.13 -0.04 -0.04 1.68 1.46 2kc1A17 LYS 66 HE2 -0.13 0.03 -0.03 -0.04 2.99 2.81 2kc1A17 LYS 66 HE3 -0.03 -0.07 -0.13 -0.04 2.99 2.72 2kc1A17 ALA 67 H -0.03 0.12 0.16 -0.55 8.40 8.10 2kc1A17 ALA 67 HA 0.04 0.23 0.92 -0.75 4.34 4.78 2kc1A17 ALA 67 HB3 0.03 0.01 0.02 -0.04 1.41 1.43 2kc1A17 LEU 68 H 0.03 0.50 0.20 -0.55 8.37 8.56 2kc1A17 LEU 68 HA 0.07 0.08 0.37 -0.75 4.35 4.11 2kc1A17 LEU 68 HB2 -0.01 0.05 0.19 -0.04 1.64 1.83 2kc1A17 LEU 68 HB3 -0.04 -0.00 -0.05 -0.04 1.64 1.50 2kc1A17 LEU 68 HG -0.09 0.26 -0.02 -0.04 1.64 1.75 2kc1A17 LEU 68 HD13 -0.21 0.06 -0.07 -0.04 0.93 0.68 2kc1A17 LEU 68 HD23 -0.24 -0.02 -0.13 -0.04 0.89 0.46 2kc1A17 ASP 69 H 0.06 0.62 0.22 -0.55 8.40 8.75 2kc1A17 ASP 69 HA 0.04 0.11 0.41 -0.75 4.63 4.43 2kc1A17 ASP 69 HB2 0.03 -0.06 0.16 -0.04 2.71 2.79 2kc1A17 ASP 69 HB3 0.05 0.01 0.05 -0.04 2.70 2.78 2kc1A17 TYR 70 H 0.19 0.06 -0.72 -0.55 8.29 7.27 2kc1A17 TYR 70 HA -0.07 0.07 0.34 -0.75 4.56 4.15 2kc1A17 TYR 70 HB2 -0.03 -0.14 0.07 -0.04 3.06 2.92 2kc1A17 TYR 70 HB3 -0.10 0.26 0.03 -0.04 2.98 3.13 2kc1A17 TYR 70 HD2 -0.37 0.00 -0.01 -0.04 7.15 6.73 2kc1A17 TYR 70 HE2 -0.14 0.00 0.01 -0.04 6.85 6.68 2kc1A17 TYR 71 H 0.20 0.44 -0.39 -0.55 8.29 7.99 2kc1A17 TYR 71 HA -0.09 0.18 0.69 -0.75 4.56 4.58 2kc1A17 TYR 71 HB2 -0.01 0.10 0.11 -0.04 3.06 3.21 2kc1A17 TYR 71 HB3 -0.04 -0.01 0.09 -0.04 2.98 2.97 2kc1A17 TYR 71 HD2 0.04 0.17 0.01 -0.04 7.15 7.33 2kc1A17 TYR 71 HE2 0.11 0.02 -0.05 -0.04 6.85 6.88 2kc1A17 MET 72 H 0.01 0.30 -0.41 -0.55 8.47 7.82 2kc1A17 MET 72 HA -0.00 0.04 0.28 -0.75 4.52 4.08 2kc1A17 MET 72 HB2 -0.03 0.16 -0.20 -0.04 2.15 2.03 2kc1A17 MET 72 HB3 -0.02 -0.06 0.17 -0.04 2.03 2.08 2kc1A17 MET 72 HG2 -0.04 -0.01 0.02 -0.04 2.63 2.55 2kc1A17 MET 72 HG3 -0.10 0.06 -0.19 -0.04 2.56 2.30 2kc1A17 MET 72 HE3 -0.08 0.01 -0.06 -0.04 2.10 1.94 2kc1A17 LEU 73 H 0.04 0.08 -0.34 -0.55 8.37 7.61 2kc1A17 LEU 73 HA -0.01 0.16 0.64 -0.75 4.35 4.39 2kc1A17 LEU 73 HB2 -0.02 -0.01 -0.13 -0.04 1.64 1.44 2kc1A17 LEU 73 HB3 -0.03 0.05 -0.06 -0.04 1.64 1.57 2kc1A17 LEU 73 HG 0.03 0.11 -0.05 -0.04 1.64 1.70 2kc1A17 LEU 73 HD13 -0.02 -0.03 -0.27 -0.04 0.93 0.56 2kc1A17 LEU 73 HD23 -0.08 -0.03 -0.06 -0.04 0.89 0.68 2kc1A17 ARG 74 H -0.00 0.16 0.09 -0.55 8.46 8.15 2kc1A17 ARG 74 HA 0.00 0.15 0.75 -0.75 4.34 4.49 2kc1A17 ARG 74 HB2 -0.01 0.01 -0.06 -0.04 1.90 1.80 2kc1A17 ARG 74 HB3 -0.00 0.00 0.02 -0.04 1.80 1.77 2kc1A17 ARG 74 HG2 -0.01 -0.01 -0.25 -0.04 1.67 1.36 2kc1A17 ARG 74 HG3 -0.01 0.06 -0.41 -0.04 1.67 1.27 2kc1A17 ARG 74 HD2 -0.01 -0.04 -0.03 -0.04 3.22 3.10 2kc1A17 ARG 74 HD3 -0.01 -0.04 -0.04 -0.04 3.22 3.09 2kc1A17 ASN 75 H 0.00 0.13 0.13 -0.55 8.53 8.24 2kc1A17 ASN 75 HA 0.01 0.28 0.57 -0.75 4.76 4.87 2kc1A17 ASN 75 HB2 -0.00 0.08 0.23 -0.04 2.88 3.15 2kc1A17 ASN 75 HB3 -0.00 -0.03 0.28 -0.04 2.79 2.99 2kc1A17 ASN 75 HD21 -0.00 0.05 -0.13 -0.04 7.03 6.91 2kc1A17 ASN 75 HD22 0.00 -0.01 -0.02 -0.04 7.74 7.67 2kc1A17 GLY 76 H 0.01 0.85 0.46 -0.55 8.43 9.20 2kc1A17 GLY 76 HA2 0.00 -0.02 0.39 -0.51 4.01 3.87 2kc1A17 GLY 76 HA3 -0.00 0.14 0.82 -0.51 4.01 4.47 2kc1A17 ASP 77 H 0.01 0.38 -0.25 -0.55 8.40 7.99 2kc1A17 ASP 77 HA -0.01 0.12 0.53 -0.75 4.63 4.51 2kc1A17 ASP 77 HB2 -0.01 -0.00 0.05 -0.04 2.71 2.71 2kc1A17 ASP 77 HB3 -0.00 0.01 0.07 -0.04 2.70 2.74 2kc1A17 THR 78 H -0.02 0.21 0.21 -0.55 8.28 8.13 2kc1A17 THR 78 HA 0.01 0.19 1.08 -0.75 4.39 4.92 2kc1A17 THR 78 HB -0.01 -0.02 0.09 -0.04 4.32 4.34 2kc1A17 THR 78 HG23 0.01 0.00 -0.12 -0.04 1.22 1.07 2kc1A17 MET 79 H 0.03 0.82 0.35 -0.55 8.47 9.12 2kc1A17 MET 79 HA -0.07 0.14 0.91 -0.75 4.52 4.75 2kc1A17 MET 79 HB2 -0.00 -0.03 -0.07 -0.04 2.15 2.01 2kc1A17 MET 79 HB3 -0.05 -0.05 -0.19 -0.04 2.03 1.69 2kc1A17 MET 79 HG2 -0.13 0.06 -0.05 -0.04 2.63 2.48 2kc1A17 MET 79 HG3 -0.05 -0.05 -0.39 -0.04 2.56 2.03 2kc1A17 MET 79 HE3 -0.20 -0.01 -0.18 -0.04 2.10 1.67 2kc1A17 GLU 80 H 0.01 0.77 0.33 -0.55 8.60 9.16 2kc1A17 GLU 80 HA 0.08 0.17 0.97 -0.75 4.29 4.76 2kc1A17 GLU 80 HB2 0.06 -0.05 0.21 -0.04 2.09 2.27 2kc1A17 GLU 80 HB3 0.03 0.09 0.04 -0.04 1.99 2.10 2kc1A17 GLU 80 HG2 0.05 0.01 -0.07 -0.04 2.34 2.29 2kc1A17 GLU 80 HG3 0.10 -0.04 0.01 -0.04 2.34 2.38 2kc1A17 TYR 81 H 0.19 0.15 0.00 -0.55 8.29 8.09 2kc1A17 TYR 81 HA 0.12 0.26 0.96 -0.75 4.56 5.15 2kc1A17 TYR 81 HB2 0.06 -0.06 -0.00 -0.04 3.06 3.02 2kc1A17 TYR 81 HB3 0.05 -0.02 0.06 -0.04 2.98 3.04 2kc1A17 TYR 81 HD2 0.04 -0.05 -0.14 -0.04 7.15 6.97 2kc1A17 TYR 81 HE2 -0.08 0.14 -0.05 -0.04 6.85 6.82 2kc1A17 ARG 82 H 0.07 0.65 0.30 -0.55 8.46 8.93 2kc1A17 ARG 82 HA 0.05 0.12 0.82 -0.75 4.34 4.58 2kc1A17 ARG 82 HB2 0.12 0.03 0.05 -0.04 1.90 2.05 2kc1A17 ARG 82 HB3 0.05 -0.04 -0.17 -0.04 1.80 1.60 2kc1A17 ARG 82 HG2 0.00 0.20 -0.14 -0.04 1.67 1.69 2kc1A17 ARG 82 HG3 0.38 0.05 -0.22 -0.04 1.67 1.83 2kc1A17 ARG 82 HD2 -0.08 -0.03 -0.07 -0.04 3.22 3.00 2kc1A17 ARG 82 HD3 -0.44 -0.04 -0.05 -0.04 3.22 2.65 2kc1A17 LYS 83 H 0.15 0.10 0.12 -0.55 8.42 8.23 2kc1A17 LYS 83 HA -0.43 0.07 0.62 -0.75 4.32 3.84 2kc1A17 LYS 83 HB2 -0.27 -0.05 0.09 -0.04 1.87 1.61 2kc1A17 LYS 83 HB3 -0.12 -0.05 0.10 -0.04 1.79 1.69 2kc1A17 LYS 83 HG2 -0.32 0.18 -0.10 -0.04 1.46 1.19 2kc1A17 LYS 83 HG3 -0.74 0.07 0.03 -0.04 1.46 0.78 2kc1A17 LYS 83 HD2 -0.27 -0.04 -0.02 -0.04 1.69 1.32 2kc1A17 LYS 83 HD3 -0.16 -0.04 -0.03 -0.04 1.68 1.41 2kc1A17 LYS 83 HE2 -0.20 0.05 -0.00 -0.04 2.99 2.79 2kc1A17 LYS 83 HE3 -0.29 -0.02 0.00 -0.04 2.99 2.65 2kc1A17 LYS 84 H -0.35 0.57 0.34 -0.55 8.42 8.43 2kc1A17 LYS 84 HA -1.08 0.11 0.58 -0.75 4.32 3.17 2kc1A17 LYS 84 HB2 -1.24 -0.12 -0.04 -0.04 1.87 0.43 2kc1A17 LYS 84 HB3 -0.94 0.00 -0.22 -0.04 1.79 0.60 2kc1A17 LYS 84 HG2 -0.30 0.14 -0.48 -0.04 1.46 0.79 2kc1A17 LYS 84 HG3 -0.37 -0.07 -0.24 -0.04 1.46 0.73 2kc1A17 LYS 84 HD2 -0.12 0.08 -0.25 -0.04 1.69 1.36 2kc1A17 LYS 84 HD3 -0.14 0.25 -0.08 -0.04 1.68 1.68 2kc1A17 LYS 84 HE2 -0.29 -0.06 -0.08 -0.04 2.99 2.51 2kc1A17 LYS 84 HE3 -0.46 -0.04 -0.10 -0.04 2.99 2.35 2kc1A17 GLN 85 H -0.78 0.14 0.02 -0.55 8.47 7.30 2kc1A17 GLN 85 HA -0.26 0.12 0.25 -0.75 4.36 3.71 2kc1A17 GLN 85 HB2 -0.19 0.19 -0.34 -0.04 2.15 1.76 2kc1A17 GLN 85 HB3 -0.15 -0.02 -0.06 -0.04 2.02 1.75 2kc1A17 GLN 85 HG2 -0.10 -0.02 -0.01 -0.04 2.40 2.23 2kc1A17 GLN 85 HG3 -0.12 -0.04 0.04 -0.04 2.39 2.23 2kc1A17 GLN 85 HE21 -0.09 -0.04 0.02 -0.04 6.97 6.82 2kc1A17 GLN 85 HE22 -0.10 -0.01 0.02 -0.04 7.69 7.56