============================================================================= 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 14.663 -4.655 -4.427 -99.200 -91.000 PHE 25 1.000 4.082 0.149 0.028 -99.200 -91.000 TYR 32 0.840 0.153 3.626 11.634 -99.200 -91.000 PHE 53 1.000 -6.650 10.538 0.360 -99.200 -91.000 PHE 56 1.000 -10.743 -2.535 -2.234 -99.200 -91.000 TRP 67 1.040 -12.020 -0.359 2.187 -99.200 -91.000 TRP6 67 1.020 -10.871 1.521 1.350 -99.200 -91.000 TYR 76 0.840 -2.939 -9.873 10.338 -99.200 -91.000 TYR 77 0.840 -3.827 -6.975 6.034 -99.200 -91.000 TYR 87 0.840 -3.083 6.752 -0.656 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kc1A12 GLY -5 HA2 -0.00 -0.02 0.18 -0.51 4.01 3.65 2kc1A12 GLY -5 HA3 -0.00 -0.08 0.18 -0.51 4.01 3.60 2kc1A12 ILE -4 H 0.01 0.15 0.04 -0.55 8.25 7.89 2kc1A12 ILE -4 HA 0.03 0.17 0.95 -0.75 4.18 4.57 2kc1A12 ILE -4 HB 0.02 -0.03 0.13 -0.04 1.89 1.96 2kc1A12 ILE -4 HG12 0.03 -0.02 -0.02 -0.04 1.49 1.43 2kc1A12 ILE -4 HG13 0.03 0.10 -0.08 -0.04 1.21 1.21 2kc1A12 ILE -4 HG23 0.07 -0.00 -0.16 -0.04 0.93 0.79 2kc1A12 ILE -4 HD13 0.01 -0.04 -0.14 -0.04 0.88 0.67 2kc1A12 ASP -3 H 0.05 0.18 0.03 -0.55 8.40 8.11 2kc1A12 ASP -3 HA 0.01 0.20 0.76 -0.75 4.63 4.85 2kc1A12 ASP -3 HB2 0.03 -0.05 0.03 -0.04 2.71 2.69 2kc1A12 ASP -3 HB3 0.02 0.03 -0.05 -0.04 2.70 2.66 2kc1A12 PRO -2 HA -0.17 0.05 0.45 -0.51 4.44 4.26 2kc1A12 PRO -2 HB2 -0.09 0.01 0.05 -0.04 2.28 2.21 2kc1A12 PRO -2 HB3 -0.09 0.02 0.08 -0.04 2.02 2.00 2kc1A12 PRO -2 HG2 -0.03 -0.00 0.13 -0.04 2.03 2.09 2kc1A12 PRO -2 HG3 -0.03 0.03 0.09 -0.04 2.03 2.08 2kc1A12 PRO -2 HD2 -0.01 0.07 0.19 -0.04 3.68 3.89 2kc1A12 PRO -2 HD3 -0.02 0.22 0.22 -0.04 3.65 4.03 2kc1A12 PHE -1 H -0.26 0.20 0.25 -0.55 8.34 7.97 2kc1A12 PHE -1 HA -0.02 0.06 0.57 -0.75 4.62 4.48 2kc1A12 PHE -1 HB2 -0.01 -0.03 0.00 -0.04 3.15 3.07 2kc1A12 PHE -1 HB3 -0.03 0.02 0.03 -0.04 3.06 3.05 2kc1A12 PHE -1 HD2 -0.01 0.14 0.02 -0.04 7.28 7.39 2kc1A12 PHE -1 HE2 -0.00 -0.02 0.02 -0.04 7.38 7.34 2kc1A12 PHE -1 HZ -0.00 -0.01 0.02 -0.04 7.32 7.28 2kc1A12 THR 0 H 0.12 0.07 0.09 -0.55 8.28 8.01 2kc1A12 THR 0 HA -0.01 0.12 0.27 -0.75 4.39 4.01 2kc1A12 THR 0 HB 0.03 0.05 0.08 -0.04 4.32 4.45 2kc1A12 THR 0 HG23 0.06 0.05 -0.12 -0.04 1.22 1.17 2kc1A12 MET 1 H 0.02 0.09 0.11 -0.55 8.47 8.14 2kc1A12 MET 1 HA 0.04 0.03 0.41 -0.75 4.52 4.25 2kc1A12 MET 1 HB2 0.01 0.02 0.13 -0.04 2.15 2.27 2kc1A12 MET 1 HB3 0.03 -0.01 0.12 -0.04 2.03 2.12 2kc1A12 MET 1 HG2 0.03 0.05 -0.25 -0.04 2.63 2.42 2kc1A12 MET 1 HG3 0.02 0.00 0.03 -0.04 2.56 2.57 2kc1A12 MET 1 HE3 0.02 -0.00 -0.03 -0.04 2.10 2.05 2kc1A12 VAL 2 H 0.08 0.12 0.19 -0.55 8.24 8.08 2kc1A12 VAL 2 HA 0.08 0.04 0.35 -0.75 4.13 3.85 2kc1A12 VAL 2 HB 0.04 -0.03 0.06 -0.04 2.12 2.15 2kc1A12 VAL 2 HG13 0.04 -0.02 -0.13 -0.04 0.97 0.81 2kc1A12 VAL 2 HG23 0.03 -0.00 0.05 -0.04 0.95 0.99 2kc1A12 ALA 3 H 0.19 0.21 -0.19 -0.55 8.40 8.06 2kc1A12 ALA 3 HA 0.08 0.06 0.54 -0.75 4.34 4.27 2kc1A12 ALA 3 HB3 0.16 0.00 -0.06 -0.04 1.41 1.48 2kc1A12 LEU 4 H 0.08 0.52 0.04 -0.55 8.37 8.46 2kc1A12 LEU 4 HA 0.02 0.05 0.49 -0.75 4.35 4.16 2kc1A12 LEU 4 HB2 0.15 -0.12 -0.17 -0.04 1.64 1.46 2kc1A12 LEU 4 HB3 0.06 0.03 -0.38 -0.04 1.64 1.31 2kc1A12 LEU 4 HG 0.07 -0.05 -0.24 -0.04 1.64 1.37 2kc1A12 LEU 4 HD13 0.04 0.01 -0.32 -0.04 0.93 0.62 2kc1A12 LEU 4 HD23 0.03 0.02 -0.17 -0.04 0.89 0.73 2kc1A12 SER 5 H -0.06 0.21 0.06 -0.55 8.46 8.12 2kc1A12 SER 5 HA -0.02 0.44 1.04 -0.75 4.49 5.20 2kc1A12 SER 5 HB2 -0.15 -0.09 0.20 -0.04 3.95 3.87 2kc1A12 SER 5 HB3 -0.14 0.06 -0.04 -0.04 3.93 3.77 2kc1A12 LEU 6 H 0.23 0.42 0.25 -0.55 8.37 8.72 2kc1A12 LEU 6 HA 0.04 0.18 0.97 -0.75 4.35 4.79 2kc1A12 LEU 6 HB2 0.24 -0.03 -0.05 -0.04 1.64 1.76 2kc1A12 LEU 6 HB3 0.04 0.02 -0.20 -0.04 1.64 1.46 2kc1A12 LEU 6 HG 0.01 0.09 -0.12 -0.04 1.64 1.58 2kc1A12 LEU 6 HD13 0.08 -0.07 -0.48 -0.04 0.93 0.42 2kc1A12 LEU 6 HD23 -0.12 -0.02 -0.23 -0.04 0.89 0.47 2kc1A12 LYS 7 H 0.02 0.95 0.32 -0.55 8.42 9.16 2kc1A12 LYS 7 HA 0.03 0.11 0.67 -0.75 4.32 4.38 2kc1A12 LYS 7 HB2 0.01 -0.01 0.16 -0.04 1.87 1.99 2kc1A12 LYS 7 HB3 0.01 -0.04 -0.09 -0.04 1.79 1.63 2kc1A12 LYS 7 HG2 -0.00 -0.02 -0.12 -0.04 1.46 1.27 2kc1A12 LYS 7 HG3 -0.00 0.03 -0.09 -0.04 1.46 1.36 2kc1A12 LYS 7 HD2 -0.01 0.05 -0.09 -0.04 1.69 1.61 2kc1A12 LYS 7 HD3 -0.00 -0.03 -0.07 -0.04 1.68 1.53 2kc1A12 LYS 7 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.86 2kc1A12 LYS 7 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.92 2kc1A12 ILE 8 H 0.05 0.93 0.26 -0.55 8.25 8.94 2kc1A12 ILE 8 HA 0.06 0.34 0.91 -0.75 4.18 4.74 2kc1A12 ILE 8 HB 0.08 0.07 0.22 -0.04 1.89 2.22 2kc1A12 ILE 8 HG12 0.24 0.14 -0.10 -0.04 1.49 1.72 2kc1A12 ILE 8 HG13 0.39 -0.02 -0.07 -0.04 1.21 1.46 2kc1A12 ILE 8 HG23 0.13 -0.03 -0.20 -0.04 0.93 0.79 2kc1A12 ILE 8 HD13 0.04 -0.03 -0.28 -0.04 0.88 0.58 2kc1A12 SER 9 H 0.05 0.82 0.41 -0.55 8.46 9.19 2kc1A12 SER 9 HA 0.04 0.19 0.50 -0.75 4.49 4.47 2kc1A12 SER 9 HB2 0.03 0.01 -0.09 -0.04 3.95 3.85 2kc1A12 SER 9 HB3 0.04 -0.04 0.07 -0.04 3.93 3.96 2kc1A12 ILE 10 H 0.05 0.76 0.31 -0.55 8.25 8.83 2kc1A12 ILE 10 HA 0.19 0.37 0.84 -0.75 4.18 4.82 2kc1A12 ILE 10 HB 0.05 -0.01 0.26 -0.04 1.89 2.14 2kc1A12 ILE 10 HG12 0.06 -0.01 0.01 -0.04 1.49 1.51 2kc1A12 ILE 10 HG13 0.05 0.06 -0.03 -0.04 1.21 1.24 2kc1A12 ILE 10 HG23 0.14 -0.00 -0.08 -0.04 0.93 0.95 2kc1A12 ILE 10 HD13 -0.09 -0.01 0.01 -0.04 0.88 0.74 2kc1A12 GLY 11 H 0.10 0.44 0.08 -0.55 8.43 8.50 2kc1A12 GLY 11 HA2 0.06 0.02 0.37 -0.51 4.01 3.96 2kc1A12 GLY 11 HA3 0.07 0.08 0.49 -0.51 4.01 4.14 2kc1A12 ASN 12 H 0.04 0.44 0.21 -0.55 8.53 8.67 2kc1A12 ASN 12 HA 0.02 0.14 0.50 -0.75 4.76 4.68 2kc1A12 ASN 12 HB2 0.01 -0.02 0.13 -0.04 2.88 2.96 2kc1A12 ASN 12 HB3 0.02 0.03 -0.20 -0.04 2.79 2.60 2kc1A12 ASN 12 HD21 0.03 -0.05 -0.07 -0.04 7.03 6.89 2kc1A12 ASN 12 HD22 0.02 0.01 -0.05 -0.04 7.74 7.68 2kc1A12 VAL 13 H 0.03 0.31 -0.12 -0.55 8.24 7.91 2kc1A12 VAL 13 HA 0.01 0.18 0.95 -0.75 4.13 4.52 2kc1A12 VAL 13 HB 0.02 0.03 0.17 -0.04 2.12 2.30 2kc1A12 VAL 13 HG13 0.01 0.01 -0.12 -0.04 0.97 0.83 2kc1A12 VAL 13 HG23 0.02 -0.00 -0.09 -0.04 0.95 0.84 2kc1A12 VAL 14 H 0.01 0.19 0.08 -0.55 8.24 7.98 2kc1A12 VAL 14 HA 0.02 0.07 0.35 -0.75 4.13 3.82 2kc1A12 VAL 14 HB 0.01 0.01 0.08 -0.04 2.12 2.17 2kc1A12 VAL 14 HG13 0.01 -0.00 -0.31 -0.04 0.97 0.63 2kc1A12 VAL 14 HG23 0.01 0.01 -0.12 -0.04 0.95 0.81 2kc1A12 LYS 15 H 0.02 0.72 0.20 -0.55 8.42 8.80 2kc1A12 LYS 15 HA -0.01 0.15 0.96 -0.75 4.32 4.66 2kc1A12 LYS 15 HB2 -0.01 0.03 0.21 -0.04 1.87 2.06 2kc1A12 LYS 15 HB3 -0.03 0.04 -0.01 -0.04 1.79 1.74 2kc1A12 LYS 15 HG2 -0.00 0.02 -0.33 -0.04 1.46 1.11 2kc1A12 LYS 15 HG3 -0.03 -0.04 -0.02 -0.04 1.46 1.34 2kc1A12 LYS 15 HD2 -0.02 0.02 -0.00 -0.04 1.69 1.64 2kc1A12 LYS 15 HD3 -0.01 0.12 -0.12 -0.04 1.68 1.63 2kc1A12 LYS 15 HE2 -0.01 -0.03 -0.11 -0.04 2.99 2.80 2kc1A12 LYS 15 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.87 2kc1A12 THR 16 H -0.02 0.18 0.13 -0.55 8.28 8.03 2kc1A12 THR 16 HA -0.00 0.27 0.85 -0.75 4.39 4.76 2kc1A12 THR 16 HB -0.04 0.01 0.11 -0.04 4.32 4.35 2kc1A12 THR 16 HG23 -0.05 0.00 -0.25 -0.04 1.22 0.88 2kc1A12 MET 17 H -0.02 0.65 0.39 -0.55 8.47 8.94 2kc1A12 MET 17 HA -0.19 0.21 0.92 -0.75 4.52 4.70 2kc1A12 MET 17 HB2 -0.15 0.04 -0.08 -0.04 2.15 1.92 2kc1A12 MET 17 HB3 -0.92 -0.04 -0.14 -0.04 2.03 0.89 2kc1A12 MET 17 HG2 -0.18 0.09 -0.05 -0.04 2.63 2.45 2kc1A12 MET 17 HG3 -0.24 -0.01 -0.10 -0.04 2.56 2.17 2kc1A12 MET 17 HE3 -0.80 0.00 -0.23 -0.04 2.10 1.03 2kc1A12 GLN 18 H -0.33 0.20 0.10 -0.55 8.47 7.89 2kc1A12 GLN 18 HA -0.16 0.11 0.66 -0.75 4.36 4.22 2kc1A12 GLN 18 HB2 -0.11 0.01 0.15 -0.04 2.15 2.15 2kc1A12 GLN 18 HB3 -0.04 -0.01 -0.05 -0.04 2.02 1.89 2kc1A12 GLN 18 HG2 -0.12 0.00 -0.11 -0.04 2.40 2.13 2kc1A12 GLN 18 HG3 -0.11 -0.02 -0.12 -0.04 2.39 2.09 2kc1A12 GLN 18 HE21 0.08 -0.06 -0.10 -0.04 6.97 6.85 2kc1A12 GLN 18 HE22 0.10 0.02 -0.33 -0.04 7.69 7.44 2kc1A12 PHE 19 H 0.04 0.79 0.25 -0.55 8.34 8.87 2kc1A12 PHE 19 HA -0.01 0.16 0.86 -0.75 4.62 4.88 2kc1A12 PHE 19 HB2 -0.01 0.09 0.05 -0.04 3.15 3.23 2kc1A12 PHE 19 HB3 -0.01 -0.09 0.14 -0.04 3.06 3.06 2kc1A12 PHE 19 HD2 -0.03 0.05 0.01 -0.04 7.28 7.27 2kc1A12 PHE 19 HE2 -0.03 0.10 -0.02 -0.04 7.38 7.39 2kc1A12 PHE 19 HZ -0.04 0.02 -0.11 -0.04 7.32 7.15 2kc1A12 GLU 20 H 0.19 0.15 0.19 -0.55 8.60 8.58 2kc1A12 GLU 20 HA 0.08 0.26 0.94 -0.75 4.29 4.82 2kc1A12 GLU 20 HB2 0.06 -0.07 0.03 -0.04 2.09 2.07 2kc1A12 GLU 20 HB3 0.05 0.02 0.09 -0.04 1.99 2.12 2kc1A12 GLU 20 HG2 0.06 0.08 -0.10 -0.04 2.34 2.34 2kc1A12 GLU 20 HG3 0.06 -0.01 -0.34 -0.04 2.34 2.00 2kc1A12 PRO 21 HA 0.05 0.09 0.44 -0.51 4.44 4.50 2kc1A12 PRO 21 HB2 0.04 -0.00 0.07 -0.04 2.28 2.34 2kc1A12 PRO 21 HB3 0.03 0.06 0.12 -0.04 2.02 2.19 2kc1A12 PRO 21 HG2 0.04 0.07 0.11 -0.04 2.03 2.21 2kc1A12 PRO 21 HG3 0.04 0.16 0.13 -0.04 2.03 2.32 2kc1A12 PRO 21 HD2 0.05 0.06 0.22 -0.04 3.68 3.97 2kc1A12 PRO 21 HD3 0.06 0.28 0.27 -0.04 3.65 4.22 2kc1A12 SER 22 H 0.04 0.17 -0.19 -0.55 8.46 7.93 2kc1A12 SER 22 HA 0.03 0.11 0.41 -0.75 4.49 4.29 2kc1A12 SER 22 HB2 0.03 0.02 0.05 -0.04 3.95 4.01 2kc1A12 SER 22 HB3 0.02 0.01 -0.01 -0.04 3.93 3.92 2kc1A12 THR 23 H 0.04 0.32 -0.77 -0.55 8.28 7.32 2kc1A12 THR 23 HA -0.01 0.06 0.60 -0.75 4.39 4.28 2kc1A12 THR 23 HB 0.07 0.17 0.23 -0.04 4.32 4.75 2kc1A12 THR 23 HG23 0.08 0.03 -0.13 -0.04 1.22 1.16 2kc1A12 MET 24 H -0.12 0.14 0.23 -0.55 8.47 8.17 2kc1A12 MET 24 HA -0.05 0.19 0.77 -0.75 4.52 4.68 2kc1A12 MET 24 HB2 -0.20 0.30 0.09 -0.04 2.15 2.30 2kc1A12 MET 24 HB3 -0.12 0.06 -0.02 -0.04 2.03 1.91 2kc1A12 MET 24 HG2 -0.85 -0.40 -0.01 -0.04 2.63 1.33 2kc1A12 MET 24 HG3 -1.07 0.08 0.02 -0.04 2.56 1.55 2kc1A12 MET 24 HE3 -0.03 0.03 0.04 -0.04 2.10 2.10 2kc1A12 VAL 25 H -0.02 0.84 0.30 -0.55 8.24 8.81 2kc1A12 VAL 25 HA -0.06 0.03 0.25 -0.75 4.13 3.59 2kc1A12 VAL 25 HB 0.08 -0.07 0.00 -0.04 2.12 2.09 2kc1A12 VAL 25 HG13 0.05 0.04 -0.18 -0.04 0.97 0.84 2kc1A12 VAL 25 HG23 -0.01 0.05 -0.16 -0.04 0.95 0.79 2kc1A12 TYR 26 H 0.04 0.42 0.06 -0.55 8.29 8.26 2kc1A12 TYR 26 HA 0.09 0.13 0.41 -0.75 4.56 4.43 2kc1A12 TYR 26 HB2 0.06 0.03 0.05 -0.04 3.06 3.16 2kc1A12 TYR 26 HB3 0.05 -0.03 0.10 -0.04 2.98 3.06 2kc1A12 TYR 26 HD2 0.04 -0.02 -0.26 -0.04 7.15 6.88 2kc1A12 TYR 26 HE2 0.03 0.02 -0.07 -0.04 6.85 6.79 2kc1A12 ASP 27 H -0.47 0.17 -0.50 -0.55 8.40 7.05 2kc1A12 ASP 27 HA 0.00 0.13 0.66 -0.75 4.63 4.67 2kc1A12 ASP 27 HB2 -0.36 0.00 0.08 -0.04 2.71 2.39 2kc1A12 ASP 27 HB3 -0.19 0.05 0.13 -0.04 2.70 2.64 2kc1A12 ALA 28 H -0.06 0.74 -0.00 -0.55 8.40 8.53 2kc1A12 ALA 28 HA 0.26 0.03 0.49 -0.75 4.34 4.37 2kc1A12 ALA 28 HB3 -0.21 0.04 0.01 -0.04 1.41 1.21 2kc1A12 CYS 29 H 0.10 0.59 -0.19 -0.55 8.50 8.45 2kc1A12 CYS 29 HA 0.19 0.05 0.45 -0.75 4.58 4.52 2kc1A12 CYS 29 HB2 0.22 0.11 0.06 -0.04 2.97 3.32 2kc1A12 CYS 29 HB3 0.37 -0.00 -0.01 -0.04 2.97 3.29 2kc1A12 ARG 30 H 0.11 0.25 -0.43 -0.55 8.46 7.84 2kc1A12 ARG 30 HA 0.07 0.03 0.46 -0.75 4.34 4.15 2kc1A12 ARG 30 HB2 0.12 0.02 0.17 -0.04 1.90 2.17 2kc1A12 ARG 30 HB3 0.07 0.16 0.26 -0.04 1.80 2.25 2kc1A12 ARG 30 HG2 0.04 0.02 -0.23 -0.04 1.67 1.46 2kc1A12 ARG 30 HG3 0.06 -0.02 0.04 -0.04 1.67 1.70 2kc1A12 ARG 30 HD2 0.06 -0.02 0.02 -0.04 3.22 3.23 2kc1A12 ARG 30 HD3 0.05 0.00 -0.02 -0.04 3.22 3.21 2kc1A12 MET 31 H 0.08 0.52 -0.24 -0.55 8.47 8.29 2kc1A12 MET 31 HA -0.01 0.04 0.43 -0.75 4.52 4.23 2kc1A12 MET 31 HB2 0.21 0.14 0.17 -0.04 2.15 2.62 2kc1A12 MET 31 HB3 -0.11 -0.01 -0.01 -0.04 2.03 1.86 2kc1A12 MET 31 HG2 0.01 -0.02 0.02 -0.04 2.63 2.60 2kc1A12 MET 31 HG3 0.09 0.18 0.03 -0.04 2.56 2.82 2kc1A12 MET 31 HE3 0.06 -0.04 -0.02 -0.04 2.10 2.06 2kc1A12 ILE 32 H 0.03 0.44 -0.25 -0.55 8.25 7.92 2kc1A12 ILE 32 HA -0.14 0.02 0.44 -0.75 4.18 3.74 2kc1A12 ILE 32 HB -0.37 0.11 0.18 -0.04 1.89 1.76 2kc1A12 ILE 32 HG12 0.17 0.10 0.00 -0.04 1.49 1.72 2kc1A12 ILE 32 HG13 -0.11 -0.07 -0.04 -0.04 1.21 0.95 2kc1A12 ILE 32 HG23 -0.88 -0.01 -0.13 -0.04 0.93 -0.13 2kc1A12 ILE 32 HD13 -0.02 -0.01 -0.01 -0.04 0.88 0.80 2kc1A12 ARG 33 H -0.12 0.48 -0.17 -0.55 8.46 8.10 2kc1A12 ARG 33 HA -0.14 0.14 0.34 -0.75 4.34 3.92 2kc1A12 ARG 33 HB2 -0.03 -0.03 0.01 -0.04 1.90 1.81 2kc1A12 ARG 33 HB3 -0.07 -0.03 0.03 -0.04 1.80 1.69 2kc1A12 ARG 33 HG2 -0.00 0.12 0.25 -0.04 1.67 2.00 2kc1A12 ARG 33 HG3 0.00 0.05 -0.04 -0.04 1.67 1.64 2kc1A12 ARG 33 HD2 0.07 -0.03 -0.02 -0.04 3.22 3.19 2kc1A12 ARG 33 HD3 0.07 -0.09 0.01 -0.04 3.22 3.17 2kc1A12 GLU 34 H -0.05 0.36 -0.33 -0.55 8.60 8.04 2kc1A12 GLU 34 HA -0.03 0.07 0.52 -0.75 4.29 4.10 2kc1A12 GLU 34 HB2 -0.02 -0.07 0.06 -0.04 2.09 2.02 2kc1A12 GLU 34 HB3 -0.01 0.05 0.09 -0.04 1.99 2.08 2kc1A12 GLU 34 HG2 -0.03 0.02 0.20 -0.04 2.34 2.49 2kc1A12 GLU 34 HG3 -0.04 0.08 -0.28 -0.04 2.34 2.06 2kc1A12 ARG 35 H -0.08 0.37 -0.24 -0.55 8.46 7.97 2kc1A12 ARG 35 HA -0.06 0.04 0.54 -0.75 4.34 4.11 2kc1A12 ARG 35 HB2 -0.11 -0.02 0.12 -0.04 1.90 1.85 2kc1A12 ARG 35 HB3 -0.11 0.03 0.19 -0.04 1.80 1.86 2kc1A12 ARG 35 HG2 -0.13 -0.08 -0.01 -0.04 1.67 1.41 2kc1A12 ARG 35 HG3 -0.08 0.00 -0.17 -0.04 1.67 1.39 2kc1A12 ARG 35 HD2 -0.06 0.03 0.08 -0.04 3.22 3.23 2kc1A12 ARG 35 HD3 -0.09 -0.03 0.04 -0.04 3.22 3.10 2kc1A12 ILE 36 H -0.10 0.65 0.04 -0.55 8.25 8.28 2kc1A12 ILE 36 HA -0.06 0.20 0.88 -0.75 4.18 4.45 2kc1A12 ILE 36 HB -0.12 0.05 0.16 -0.04 1.89 1.94 2kc1A12 ILE 36 HG12 -0.07 0.05 -0.11 -0.04 1.49 1.33 2kc1A12 ILE 36 HG13 -0.10 -0.05 -0.12 -0.04 1.21 0.90 2kc1A12 ILE 36 HG23 -0.05 -0.09 -0.02 -0.04 0.93 0.73 2kc1A12 ILE 36 HD13 -0.08 -0.01 -0.02 -0.04 0.88 0.72 2kc1A12 PRO 37 HA -0.03 0.19 0.41 -0.51 4.44 4.50 2kc1A12 PRO 37 HB2 -0.01 0.01 0.03 -0.04 2.28 2.27 2kc1A12 PRO 37 HB3 -0.02 0.07 0.08 -0.04 2.02 2.12 2kc1A12 PRO 37 HG2 -0.02 -0.00 0.04 -0.04 2.03 2.01 2kc1A12 PRO 37 HG3 -0.02 0.05 0.08 -0.04 2.03 2.10 2kc1A12 PRO 37 HD2 -0.03 0.04 0.27 -0.04 3.68 3.91 2kc1A12 PRO 37 HD3 -0.03 0.31 0.19 -0.04 3.65 4.07 2kc1A12 GLU 38 H -0.04 0.11 -0.28 -0.55 8.60 7.85 2kc1A12 GLU 38 HA -0.01 0.10 0.23 -0.75 4.29 3.86 2kc1A12 GLU 38 HB2 -0.01 -0.00 0.08 -0.04 2.09 2.11 2kc1A12 GLU 38 HB3 -0.02 0.00 0.01 -0.04 1.99 1.93 2kc1A12 GLU 38 HG2 0.01 0.03 -0.10 -0.04 2.34 2.25 2kc1A12 GLU 38 HG3 0.01 -0.00 0.04 -0.04 2.34 2.34 2kc1A12 ALA 39 H -0.08 0.19 -0.43 -0.55 8.40 7.54 2kc1A12 ALA 39 HA -0.01 0.06 0.24 -0.75 4.34 3.88 2kc1A12 ALA 39 HB3 -0.21 0.01 -0.05 -0.04 1.41 1.12 2kc1A12 LEU 40 H -0.04 0.32 -0.58 -0.55 8.37 7.52 2kc1A12 LEU 40 HA -0.03 -0.03 0.41 -0.75 4.35 3.94 2kc1A12 LEU 40 HB2 -0.00 0.29 0.22 -0.04 1.64 2.11 2kc1A12 LEU 40 HB3 0.02 -0.08 0.05 -0.04 1.64 1.59 2kc1A12 LEU 40 HG -0.01 -0.02 0.06 -0.04 1.64 1.64 2kc1A12 LEU 40 HD13 0.01 -0.02 0.00 -0.04 0.93 0.88 2kc1A12 LEU 40 HD23 -0.06 0.02 0.08 -0.04 0.89 0.88 2kc1A12 ALA 41 H 0.08 0.24 0.33 -0.55 8.40 8.50 2kc1A12 ALA 41 HA 0.13 0.13 0.57 -0.75 4.34 4.41 2kc1A12 ALA 41 HB3 0.30 0.01 -0.00 -0.04 1.41 1.68 2kc1A12 GLY 42 H 0.22 0.13 0.17 -0.55 8.43 8.40 2kc1A12 GLY 42 HA2 0.15 0.03 0.33 -0.51 4.01 4.01 2kc1A12 GLY 42 HA3 0.26 0.17 0.50 -0.51 4.01 4.42 2kc1A12 PRO 43 HA 0.14 0.18 0.53 -0.51 4.44 4.78 2kc1A12 PRO 43 HB2 0.08 -0.13 0.02 -0.04 2.28 2.21 2kc1A12 PRO 43 HB3 0.07 0.08 0.12 -0.04 2.02 2.25 2kc1A12 PRO 43 HG2 0.03 0.05 0.09 -0.04 2.03 2.16 2kc1A12 PRO 43 HG3 0.06 0.08 0.08 -0.04 2.03 2.20 2kc1A12 PRO 43 HD2 0.05 0.10 0.20 -0.04 3.68 3.99 2kc1A12 PRO 43 HD3 0.08 0.16 0.24 -0.04 3.65 4.09 2kc1A12 PRO 44 HA 0.32 0.14 0.13 -0.51 4.44 4.52 2kc1A12 PRO 44 HB2 0.20 0.02 -0.06 -0.04 2.28 2.40 2kc1A12 PRO 44 HB3 0.18 0.10 -0.02 -0.04 2.02 2.24 2kc1A12 PRO 44 HG2 0.12 0.00 0.06 -0.04 2.03 2.17 2kc1A12 PRO 44 HG3 0.12 0.09 0.05 -0.04 2.03 2.24 2kc1A12 PRO 44 HD2 0.10 0.07 0.20 -0.04 3.68 4.01 2kc1A12 PRO 44 HD3 0.12 0.22 0.22 -0.04 3.65 4.18 2kc1A12 ASN 45 H 0.11 0.08 -0.30 -0.55 8.53 7.88 2kc1A12 ASN 45 HA 0.08 0.13 0.53 -0.75 4.76 4.75 2kc1A12 ASN 45 HB2 0.03 -0.05 0.06 -0.04 2.88 2.88 2kc1A12 ASN 45 HB3 0.01 0.01 -0.01 -0.04 2.79 2.77 2kc1A12 ASN 45 HD21 -0.02 -0.00 -0.02 -0.04 7.03 6.94 2kc1A12 ASN 45 HD22 -0.03 -0.01 0.02 -0.04 7.74 7.67 2kc1A12 ASP 46 H 0.08 0.19 -0.29 -0.55 8.40 7.83 2kc1A12 ASP 46 HA -0.11 0.11 0.72 -0.75 4.63 4.59 2kc1A12 ASP 46 HB2 -0.07 0.17 0.10 -0.04 2.71 2.87 2kc1A12 ASP 46 HB3 -0.25 0.00 0.06 -0.04 2.70 2.47 2kc1A12 PHE 47 H 0.20 0.06 -0.35 -0.55 8.34 7.70 2kc1A12 PHE 47 HA -0.10 -0.03 0.86 -0.75 4.62 4.60 2kc1A12 PHE 47 HB2 -0.10 0.03 -0.01 -0.04 3.15 3.03 2kc1A12 PHE 47 HB3 -0.55 -0.06 0.01 -0.04 3.06 2.41 2kc1A12 PHE 47 HD2 -0.09 0.04 -0.39 -0.04 7.28 6.80 2kc1A12 PHE 47 HE2 0.04 -0.09 -0.25 -0.04 7.38 7.04 2kc1A12 PHE 47 HZ 0.05 -0.00 -0.20 -0.04 7.32 7.13 2kc1A12 GLY 48 H 0.08 0.48 0.27 -0.55 8.43 8.71 2kc1A12 GLY 48 HA2 0.20 0.03 0.32 -0.51 4.01 4.05 2kc1A12 GLY 48 HA3 0.37 0.06 0.44 -0.51 4.01 4.38 2kc1A12 LEU 49 H 0.28 0.16 0.17 -0.55 8.37 8.43 2kc1A12 LEU 49 HA 0.11 0.22 0.93 -0.75 4.35 4.86 2kc1A12 LEU 49 HB2 0.03 -0.03 0.11 -0.04 1.64 1.70 2kc1A12 LEU 49 HB3 -0.05 0.00 -0.10 -0.04 1.64 1.45 2kc1A12 LEU 49 HG 0.17 -0.01 -0.14 -0.04 1.64 1.62 2kc1A12 LEU 49 HD13 -0.09 -0.02 -0.12 -0.04 0.93 0.66 2kc1A12 LEU 49 HD23 0.22 0.03 -0.17 -0.04 0.89 0.93 2kc1A12 PHE 50 H -0.05 0.43 0.15 -0.55 8.34 8.31 2kc1A12 PHE 50 HA -0.60 0.23 0.99 -0.75 4.62 4.48 2kc1A12 PHE 50 HB2 -1.64 0.02 -0.13 -0.04 3.15 1.36 2kc1A12 PHE 50 HB3 -0.52 0.02 0.19 -0.04 3.06 2.71 2kc1A12 PHE 50 HD2 -1.23 -0.08 -0.24 -0.04 7.28 5.70 2kc1A12 PHE 50 HE2 -0.26 0.01 -0.20 -0.04 7.38 6.88 2kc1A12 PHE 50 HZ -0.15 0.12 -0.06 -0.04 7.32 7.19 2kc1A12 LEU 51 H -0.58 0.68 0.27 -0.55 8.37 8.19 2kc1A12 LEU 51 HA -0.28 0.03 0.75 -0.75 4.35 4.09 2kc1A12 LEU 51 HB2 -0.32 -0.08 0.12 -0.04 1.64 1.33 2kc1A12 LEU 51 HB3 -0.37 -0.02 0.30 -0.04 1.64 1.52 2kc1A12 LEU 51 HG -0.20 0.09 -0.12 -0.04 1.64 1.37 2kc1A12 LEU 51 HD13 -0.14 0.02 0.06 -0.04 0.93 0.84 2kc1A12 LEU 51 HD23 -0.09 -0.01 0.02 -0.04 0.89 0.77 2kc1A12 SER 52 H -0.19 0.23 0.36 -0.55 8.46 8.32 2kc1A12 SER 52 HA -0.25 0.07 0.46 -0.75 4.49 4.02 2kc1A12 SER 52 HB2 0.03 0.03 -0.02 -0.04 3.95 3.95 2kc1A12 SER 52 HB3 0.11 -0.00 -0.03 -0.04 3.93 3.97 2kc1A12 ASP 53 H -0.02 0.25 0.10 -0.55 8.40 8.17 2kc1A12 ASP 53 HA -0.04 0.16 0.60 -0.75 4.63 4.58 2kc1A12 ASP 53 HB2 -0.08 0.19 -0.32 -0.04 2.71 2.46 2kc1A12 ASP 53 HB3 -0.04 0.21 -0.12 -0.04 2.70 2.71 2kc1A12 ASP 54 H -0.01 0.18 0.11 -0.55 8.40 8.13 2kc1A12 ASP 54 HA 0.00 0.13 0.52 -0.75 4.63 4.53 2kc1A12 ASP 54 HB2 -0.00 0.03 0.09 -0.04 2.71 2.78 2kc1A12 ASP 54 HB3 -0.00 0.03 0.11 -0.04 2.70 2.79 2kc1A12 ASP 55 H -0.01 0.03 -0.23 -0.55 8.40 7.65 2kc1A12 ASP 55 HA 0.01 0.30 0.91 -0.75 4.63 5.09 2kc1A12 ASP 55 HB2 0.00 0.08 0.03 -0.04 2.71 2.78 2kc1A12 ASP 55 HB3 -0.00 -0.01 0.12 -0.04 2.70 2.77 2kc1A12 PRO 56 HA 0.10 0.10 0.33 -0.51 4.44 4.45 2kc1A12 PRO 56 HB2 0.07 0.07 -0.01 -0.04 2.28 2.36 2kc1A12 PRO 56 HB3 0.06 0.07 0.09 -0.04 2.02 2.19 2kc1A12 PRO 56 HG2 0.03 0.00 0.06 -0.04 2.03 2.08 2kc1A12 PRO 56 HG3 0.03 0.08 0.07 -0.04 2.03 2.16 2kc1A12 PRO 56 HD2 0.02 0.06 0.25 -0.04 3.68 3.97 2kc1A12 PRO 56 HD3 0.02 0.30 0.09 -0.04 3.65 4.03 2kc1A12 LYS 57 H 0.03 0.05 -0.42 -0.55 8.42 7.53 2kc1A12 LYS 57 HA 0.05 0.15 0.43 -0.75 4.32 4.20 2kc1A12 LYS 57 HB2 0.03 -0.02 0.06 -0.04 1.87 1.89 2kc1A12 LYS 57 HB3 0.02 -0.02 -0.03 -0.04 1.79 1.72 2kc1A12 LYS 57 HG2 0.02 -0.02 -0.01 -0.04 1.46 1.41 2kc1A12 LYS 57 HG3 0.02 0.04 -0.05 -0.04 1.46 1.44 2kc1A12 LYS 57 HD2 0.05 0.07 0.09 -0.04 1.69 1.86 2kc1A12 LYS 57 HD3 0.03 -0.03 0.02 -0.04 1.68 1.66 2kc1A12 LYS 57 HE2 0.03 -0.02 0.00 -0.04 2.99 2.96 2kc1A12 LYS 57 HE3 0.03 0.01 0.02 -0.04 2.99 3.01 2kc1A12 LYS 58 H 0.00 0.23 -0.32 -0.55 8.42 7.78 2kc1A12 LYS 58 HA -0.02 0.13 0.58 -0.75 4.32 4.26 2kc1A12 LYS 58 HB2 -0.03 0.05 0.03 -0.04 1.87 1.87 2kc1A12 LYS 58 HB3 -0.04 0.00 0.09 -0.04 1.79 1.80 2kc1A12 LYS 58 HG2 -0.01 0.04 -0.05 -0.04 1.46 1.40 2kc1A12 LYS 58 HG3 -0.01 -0.10 -0.02 -0.04 1.46 1.29 2kc1A12 LYS 58 HD2 -0.02 -0.07 0.02 -0.04 1.69 1.59 2kc1A12 LYS 58 HD3 -0.01 0.04 0.01 -0.04 1.68 1.67 2kc1A12 LYS 58 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.94 2kc1A12 LYS 58 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95 2kc1A12 GLY 59 H -0.02 0.07 -0.64 -0.55 8.43 7.29 2kc1A12 GLY 59 HA2 -0.46 0.38 0.67 -0.51 4.01 4.09 2kc1A12 GLY 59 HA3 -0.29 -0.08 0.29 -0.51 4.01 3.42 2kc1A12 ILE 60 H -0.66 0.39 0.29 -0.55 8.25 7.72 2kc1A12 ILE 60 HA -0.07 0.18 0.93 -0.75 4.18 4.47 2kc1A12 ILE 60 HB 0.03 0.01 -0.01 -0.04 1.89 1.88 2kc1A12 ILE 60 HG12 -0.17 0.15 0.12 -0.04 1.49 1.54 2kc1A12 ILE 60 HG13 -0.18 -0.15 -0.09 -0.04 1.21 0.76 2kc1A12 ILE 60 HG23 -0.01 0.04 -0.26 -0.04 0.93 0.67 2kc1A12 ILE 60 HD13 0.11 -0.01 -0.04 -0.04 0.88 0.90 2kc1A12 TRP 61 H 0.28 0.17 0.14 -0.55 7.97 8.01 2kc1A12 TRP 61 HA 0.05 0.20 0.92 -0.75 4.62 5.04 2kc1A12 TRP 61 HB2 0.07 -0.03 0.14 -0.04 3.23 3.37 2kc1A12 TRP 61 HB3 0.06 0.05 0.00 -0.04 3.23 3.30 2kc1A12 TRP 61 HD1 0.15 0.01 0.02 -0.04 7.22 7.36 2kc1A12 TRP 61 HE1 0.02 0.02 -0.05 -0.04 10.20 10.15 2kc1A12 TRP 61 HE3 0.07 0.05 -0.12 -0.04 7.59 7.55 2kc1A12 TRP 61 HZ2 -0.15 0.01 -0.11 -0.04 7.44 7.15 2kc1A12 TRP 61 HZ3 0.01 0.01 -0.34 -0.04 7.13 6.77 2kc1A12 TRP 61 HH2 -0.07 0.06 -0.53 -0.04 7.19 6.62 2kc1A12 LEU 62 H 0.07 0.51 0.29 -0.55 8.37 8.69 2kc1A12 LEU 62 HA -0.06 0.08 0.56 -0.75 4.35 4.18 2kc1A12 LEU 62 HB2 -0.14 -0.04 0.08 -0.04 1.64 1.50 2kc1A12 LEU 62 HB3 -0.37 0.02 -0.06 -0.04 1.64 1.19 2kc1A12 LEU 62 HG -0.99 0.05 -0.06 -0.04 1.64 0.60 2kc1A12 LEU 62 HD13 -0.29 0.01 -0.07 -0.04 0.93 0.53 2kc1A12 LEU 62 HD23 -0.67 -0.00 -0.08 -0.04 0.89 0.09 2kc1A12 GLU 63 H 0.25 0.17 0.17 -0.55 8.60 8.64 2kc1A12 GLU 63 HA 0.10 0.12 0.63 -0.75 4.29 4.38 2kc1A12 GLU 63 HB2 0.08 -0.01 0.17 -0.04 2.09 2.29 2kc1A12 GLU 63 HB3 0.05 -0.08 0.06 -0.04 1.99 1.97 2kc1A12 GLU 63 HG2 0.07 0.04 0.06 -0.04 2.34 2.46 2kc1A12 GLU 63 HG3 0.12 0.09 0.10 -0.04 2.34 2.60 2kc1A12 ALA 64 H 0.10 0.26 0.23 -0.55 8.40 8.45 2kc1A12 ALA 64 HA 0.17 -0.05 0.36 -0.75 4.34 4.06 2kc1A12 ALA 64 HB3 0.22 0.04 0.14 -0.04 1.41 1.76 2kc1A12 GLY 65 H 0.10 0.08 -0.26 -0.55 8.43 7.81 2kc1A12 GLY 65 HA2 0.25 0.08 0.37 -0.51 4.01 4.20 2kc1A12 GLY 65 HA3 0.08 0.04 0.29 -0.51 4.01 3.91 2kc1A12 LYS 66 H 0.06 0.34 -0.47 -0.55 8.42 7.80 2kc1A12 LYS 66 HA -0.11 0.13 0.74 -0.75 4.32 4.33 2kc1A12 LYS 66 HB2 0.20 0.10 0.08 -0.04 1.87 2.21 2kc1A12 LYS 66 HB3 -0.41 0.02 0.12 -0.04 1.79 1.48 2kc1A12 LYS 66 HG2 -0.10 -0.17 -0.06 -0.04 1.46 1.10 2kc1A12 LYS 66 HG3 -0.18 -0.02 0.06 -0.04 1.46 1.29 2kc1A12 LYS 66 HD2 -1.47 0.04 0.02 -0.04 1.69 0.25 2kc1A12 LYS 66 HD3 -0.40 0.03 -0.05 -0.04 1.68 1.22 2kc1A12 LYS 66 HE2 -0.25 0.00 0.01 -0.04 2.99 2.71 2kc1A12 LYS 66 HE3 -0.31 0.04 -0.01 -0.04 2.99 2.67 2kc1A12 ALA 67 H 0.02 0.11 0.19 -0.55 8.40 8.18 2kc1A12 ALA 67 HA 0.03 0.17 0.78 -0.75 4.34 4.57 2kc1A12 ALA 67 HB3 0.05 0.06 0.03 -0.04 1.41 1.51 2kc1A12 LEU 68 H 0.04 0.85 0.29 -0.55 8.37 9.00 2kc1A12 LEU 68 HA 0.15 0.05 0.42 -0.75 4.35 4.21 2kc1A12 LEU 68 HB2 0.01 0.10 0.09 -0.04 1.64 1.80 2kc1A12 LEU 68 HB3 -0.05 -0.03 -0.00 -0.04 1.64 1.52 2kc1A12 LEU 68 HG -0.08 0.27 0.02 -0.04 1.64 1.81 2kc1A12 LEU 68 HD13 -0.38 -0.01 -0.06 -0.04 0.93 0.44 2kc1A12 LEU 68 HD23 -0.20 -0.02 -0.12 -0.04 0.89 0.51 2kc1A12 ASP 69 H 0.08 0.39 -0.04 -0.55 8.40 8.29 2kc1A12 ASP 69 HA 0.05 0.14 0.46 -0.75 4.63 4.53 2kc1A12 ASP 69 HB2 0.04 -0.09 0.17 -0.04 2.71 2.80 2kc1A12 ASP 69 HB3 0.06 -0.00 0.03 -0.04 2.70 2.75 2kc1A12 TYR 70 H 0.18 0.18 -0.49 -0.55 8.29 7.61 2kc1A12 TYR 70 HA -0.10 0.06 0.36 -0.75 4.56 4.13 2kc1A12 TYR 70 HB2 -0.10 -0.16 0.17 -0.04 3.06 2.92 2kc1A12 TYR 70 HB3 -0.34 0.18 0.11 -0.04 2.98 2.90 2kc1A12 TYR 70 HD2 -0.70 0.01 -0.10 -0.04 7.15 6.32 2kc1A12 TYR 70 HE2 -0.20 0.01 -0.00 -0.04 6.85 6.61 2kc1A12 TYR 71 H 0.29 0.24 -0.38 -0.55 8.29 7.90 2kc1A12 TYR 71 HA 0.03 0.13 0.43 -0.75 4.56 4.39 2kc1A12 TYR 71 HB2 0.01 0.05 0.05 -0.04 3.06 3.13 2kc1A12 TYR 71 HB3 0.00 0.02 0.10 -0.04 2.98 3.06 2kc1A12 TYR 71 HD2 0.07 0.10 0.01 -0.04 7.15 7.29 2kc1A12 TYR 71 HE2 0.02 0.02 -0.09 -0.04 6.85 6.77 2kc1A12 MET 72 H 0.03 0.29 -0.75 -0.55 8.47 7.49 2kc1A12 MET 72 HA 0.00 0.06 0.26 -0.75 4.52 4.09 2kc1A12 MET 72 HB2 -0.00 0.18 -0.05 -0.04 2.15 2.24 2kc1A12 MET 72 HB3 -0.01 -0.07 0.18 -0.04 2.03 2.08 2kc1A12 MET 72 HG2 -0.05 -0.01 0.01 -0.04 2.63 2.54 2kc1A12 MET 72 HG3 -0.08 0.08 -0.18 -0.04 2.56 2.33 2kc1A12 MET 72 HE3 -0.07 -0.01 -0.01 -0.04 2.10 1.97 2kc1A12 LEU 73 H 0.07 0.28 -0.17 -0.55 8.37 8.00 2kc1A12 LEU 73 HA 0.00 0.10 0.54 -0.75 4.35 4.25 2kc1A12 LEU 73 HB2 0.00 -0.03 -0.05 -0.04 1.64 1.52 2kc1A12 LEU 73 HB3 -0.04 -0.03 -0.08 -0.04 1.64 1.46 2kc1A12 LEU 73 HG 0.09 0.00 -0.13 -0.04 1.64 1.56 2kc1A12 LEU 73 HD13 -0.15 -0.04 -0.06 -0.04 0.93 0.64 2kc1A12 LEU 73 HD23 -0.04 0.02 -0.11 -0.04 0.89 0.72 2kc1A12 ARG 74 H -0.00 0.15 0.09 -0.55 8.46 8.14 2kc1A12 ARG 74 HA 0.01 0.17 0.63 -0.75 4.34 4.40 2kc1A12 ARG 74 HB2 -0.00 0.05 -0.10 -0.04 1.90 1.80 2kc1A12 ARG 74 HB3 0.00 -0.10 0.10 -0.04 1.80 1.76 2kc1A12 ARG 74 HG2 0.01 0.03 -0.17 -0.04 1.67 1.50 2kc1A12 ARG 74 HG3 0.00 0.10 -0.68 -0.04 1.67 1.05 2kc1A12 ARG 74 HD2 0.00 -0.04 -0.04 -0.04 3.22 3.10 2kc1A12 ARG 74 HD3 0.00 -0.00 -0.09 -0.04 3.22 3.08 2kc1A12 ASN 75 H -0.01 0.19 0.11 -0.55 8.53 8.27 2kc1A12 ASN 75 HA -0.03 0.22 0.66 -0.75 4.76 4.86 2kc1A12 ASN 75 HB2 -0.10 0.07 0.12 -0.04 2.88 2.94 2kc1A12 ASN 75 HB3 -0.10 -0.01 0.26 -0.04 2.79 2.90 2kc1A12 ASN 75 HD21 -0.02 0.12 0.12 -0.04 7.03 7.21 2kc1A12 ASN 75 HD22 -0.00 -0.01 0.07 -0.04 7.74 7.76 2kc1A12 GLY 76 H -0.02 0.76 0.45 -0.55 8.43 9.08 2kc1A12 GLY 76 HA2 -0.02 -0.01 0.36 -0.51 4.01 3.83 2kc1A12 GLY 76 HA3 -0.02 0.17 0.89 -0.51 4.01 4.54 2kc1A12 ASP 77 H -0.01 0.32 -0.04 -0.55 8.40 8.13 2kc1A12 ASP 77 HA -0.02 0.13 0.58 -0.75 4.63 4.56 2kc1A12 ASP 77 HB2 -0.02 0.10 0.11 -0.04 2.71 2.86 2kc1A12 ASP 77 HB3 -0.04 0.03 0.01 -0.04 2.70 2.67 2kc1A12 THR 78 H -0.04 0.22 0.20 -0.55 8.28 8.12 2kc1A12 THR 78 HA -0.01 0.24 1.10 -0.75 4.39 4.98 2kc1A12 THR 78 HB -0.02 -0.01 0.09 -0.04 4.32 4.33 2kc1A12 THR 78 HG23 -0.00 0.01 -0.08 -0.04 1.22 1.11 2kc1A12 MET 79 H -0.00 0.64 0.27 -0.55 8.47 8.83 2kc1A12 MET 79 HA -0.08 0.11 0.91 -0.75 4.52 4.70 2kc1A12 MET 79 HB2 -0.06 -0.04 -0.12 -0.04 2.15 1.90 2kc1A12 MET 79 HB3 -0.08 -0.05 -0.14 -0.04 2.03 1.72 2kc1A12 MET 79 HG2 -0.16 0.08 -0.03 -0.04 2.63 2.47 2kc1A12 MET 79 HG3 -0.12 -0.05 -0.38 -0.04 2.56 1.97 2kc1A12 MET 79 HE3 -0.28 -0.01 -0.17 -0.04 2.10 1.60 2kc1A12 GLU 80 H -0.00 0.88 0.34 -0.55 8.60 9.27 2kc1A12 GLU 80 HA 0.06 0.14 1.10 -0.75 4.29 4.84 2kc1A12 GLU 80 HB2 0.10 -0.02 0.19 -0.04 2.09 2.31 2kc1A12 GLU 80 HB3 0.01 0.08 -0.00 -0.04 1.99 2.04 2kc1A12 GLU 80 HG2 0.04 0.02 -0.06 -0.04 2.34 2.30 2kc1A12 GLU 80 HG3 0.07 -0.08 -0.17 -0.04 2.34 2.13 2kc1A12 TYR 81 H 0.18 0.17 -0.15 -0.55 8.29 7.94 2kc1A12 TYR 81 HA 0.10 0.20 0.87 -0.75 4.56 4.97 2kc1A12 TYR 81 HB2 0.05 -0.05 -0.01 -0.04 3.06 3.00 2kc1A12 TYR 81 HB3 0.03 -0.03 0.06 -0.04 2.98 3.00 2kc1A12 TYR 81 HD2 0.00 -0.06 -0.09 -0.04 7.15 6.96 2kc1A12 TYR 81 HE2 -0.29 0.04 -0.06 -0.04 6.85 6.49 2kc1A12 ARG 82 H 0.01 0.65 0.36 -0.55 8.46 8.92 2kc1A12 ARG 82 HA 0.12 0.12 0.82 -0.75 4.34 4.65 2kc1A12 ARG 82 HB2 0.10 0.03 0.03 -0.04 1.90 2.01 2kc1A12 ARG 82 HB3 0.04 0.00 -0.18 -0.04 1.80 1.63 2kc1A12 ARG 82 HG2 -0.08 0.15 -0.14 -0.04 1.67 1.56 2kc1A12 ARG 82 HG3 0.32 -0.01 -0.28 -0.04 1.67 1.66 2kc1A12 ARG 82 HD2 -0.20 -0.01 -0.09 -0.04 3.22 2.88 2kc1A12 ARG 82 HD3 -0.65 -0.04 -0.11 -0.04 3.22 2.38 2kc1A12 LYS 83 H 0.15 0.13 0.11 -0.55 8.42 8.26 2kc1A12 LYS 83 HA -0.16 0.01 0.67 -0.75 4.32 4.08 2kc1A12 LYS 83 HB2 -0.39 -0.02 0.05 -0.04 1.87 1.47 2kc1A12 LYS 83 HB3 -0.10 -0.05 0.10 -0.04 1.79 1.70 2kc1A12 LYS 83 HG2 -0.24 0.16 -0.27 -0.04 1.46 1.07 2kc1A12 LYS 83 HG3 -0.60 0.14 -0.03 -0.04 1.46 0.93 2kc1A12 LYS 83 HD2 -0.16 -0.07 -0.05 -0.04 1.69 1.37 2kc1A12 LYS 83 HD3 -0.24 -0.00 -0.03 -0.04 1.68 1.36 2kc1A12 LYS 83 HE2 -0.65 0.01 -0.08 -0.04 2.99 2.24 2kc1A12 LYS 83 HE3 -0.28 -0.04 -0.03 -0.04 2.99 2.59 2kc1A12 LYS 84 H -0.18 0.26 0.14 -0.55 8.42 8.08 2kc1A12 LYS 84 HA -0.56 -0.01 0.35 -0.75 4.32 3.35 2kc1A12 LYS 84 HB2 -0.81 -0.06 -0.04 -0.04 1.87 0.92 2kc1A12 LYS 84 HB3 -0.93 -0.01 -0.08 -0.04 1.79 0.73 2kc1A12 LYS 84 HG2 -0.24 0.21 -0.23 -0.04 1.46 1.16 2kc1A12 LYS 84 HG3 -0.28 -0.04 0.08 -0.04 1.46 1.17 2kc1A12 LYS 84 HD2 -0.19 0.05 0.05 -0.04 1.69 1.57 2kc1A12 LYS 84 HD3 -0.32 -0.11 -0.04 -0.04 1.68 1.17 2kc1A12 LYS 84 HE2 -0.20 -0.12 0.03 -0.04 2.99 2.65 2kc1A12 LYS 84 HE3 -0.43 -0.08 -0.02 -0.04 2.99 2.42 2kc1A12 GLN 85 H -0.24 0.13 0.07 -0.55 8.47 7.89 2kc1A12 GLN 85 HA -0.13 0.23 0.54 -0.75 4.36 4.26 2kc1A12 GLN 85 HB2 -0.04 -0.02 0.08 -0.04 2.15 2.13 2kc1A12 GLN 85 HB3 -0.05 -0.01 0.05 -0.04 2.02 1.97 2kc1A12 GLN 85 HG2 0.01 0.10 -0.02 -0.04 2.40 2.46 2kc1A12 GLN 85 HG3 -0.00 -0.04 -0.00 -0.04 2.39 2.31 2kc1A12 GLN 85 HE21 -0.08 0.18 -0.70 -0.04 6.97 6.33 2kc1A12 GLN 85 HE22 -0.08 -0.06 -0.17 -0.04 7.69 7.34