============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TRP 20 1.040 -14.300 23.211 7.054 -99.200 -91.000 TRP6 20 1.020 -16.209 22.591 5.813 -99.200 -91.000 TRP 26 1.040 -10.339 16.144 18.029 -99.200 -91.000 TRP6 26 1.020 -8.332 17.348 17.730 -99.200 -91.000 PHE 33 1.000 -4.695 23.042 28.685 -99.200 -91.000 TRP 34 1.040 -2.793 25.786 24.364 -99.200 -91.000 TRP6 34 1.020 -3.007 24.516 22.387 -99.200 -91.000 TYR 36 0.840 -10.575 28.473 33.047 -99.200 -91.000 TRP 39 1.040 -6.432 34.499 33.713 -99.200 -91.000 TRP6 39 1.020 -6.304 34.058 36.027 -99.200 -91.000 TYR 74 0.840 -14.575 13.113 15.814 -99.200 -91.000 TYR 118 0.840 2.741 27.675 42.767 -99.200 -91.000 HIS 140 0.900 9.594 23.121 38.300 -99.200 -91.000 TYR 162 0.840 -6.197 7.553 14.477 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kc3A12 LYS 1 H 0.00 0.00 -0.02 -0.55 8.42 7.85 2kc3A12 LYS 1 HA 0.00 -0.06 0.21 -0.75 4.32 3.72 2kc3A12 LYS 1 HB2 0.00 -0.04 0.13 -0.04 1.87 1.92 2kc3A12 LYS 1 HB3 0.00 0.04 0.05 -0.04 1.79 1.84 2kc3A12 LYS 1 HG2 0.00 0.02 0.03 -0.04 1.46 1.47 2kc3A12 LYS 1 HG3 0.00 -0.01 0.05 -0.04 1.46 1.46 2kc3A12 LYS 1 HD2 0.00 -0.00 0.03 -0.04 1.69 1.68 2kc3A12 LYS 1 HD3 0.00 -0.02 0.04 -0.04 1.68 1.66 2kc3A12 LYS 1 HE2 0.00 0.00 0.02 -0.04 2.99 2.98 2kc3A12 LYS 1 HE3 0.00 0.00 0.02 -0.04 2.99 2.97 2kc3A12 VAL 2 H 0.00 0.10 0.07 -0.55 8.24 7.86 2kc3A12 VAL 2 HA 0.00 0.09 0.50 -0.75 4.13 3.97 2kc3A12 VAL 2 HB 0.00 -0.12 0.19 -0.04 2.12 2.15 2kc3A12 VAL 2 HG13 0.00 0.03 0.05 -0.04 0.97 1.00 2kc3A12 VAL 2 HG23 0.00 0.02 -0.05 -0.04 0.95 0.88 2kc3A12 GLU 3 H 0.01 0.13 0.14 -0.55 8.60 8.33 2kc3A12 GLU 3 HA 0.01 -0.11 0.32 -0.75 4.29 3.76 2kc3A12 GLU 3 HB2 0.01 -0.01 0.17 -0.04 2.09 2.21 2kc3A12 GLU 3 HB3 0.01 0.01 0.04 -0.04 1.99 2.00 2kc3A12 GLU 3 HG2 0.00 -0.14 -0.69 -0.04 2.34 1.48 2kc3A12 GLU 3 HG3 0.01 0.19 -0.03 -0.04 2.34 2.46 2kc3A12 GLN 4 H 0.01 0.00 -0.27 -0.55 8.47 7.66 2kc3A12 GLN 4 HA 0.01 0.23 0.47 -0.75 4.36 4.31 2kc3A12 GLN 4 HB2 0.01 0.20 0.10 -0.04 2.15 2.42 2kc3A12 GLN 4 HB3 0.01 -0.21 0.16 -0.04 2.02 1.94 2kc3A12 GLN 4 HG2 0.00 -0.05 0.00 -0.04 2.40 2.32 2kc3A12 GLN 4 HG3 0.01 0.01 -0.05 -0.04 2.39 2.32 2kc3A12 GLN 4 HE21 0.00 -0.04 0.01 -0.04 6.97 6.90 2kc3A12 GLN 4 HE22 0.00 0.01 0.03 -0.04 7.69 7.69 2kc3A12 ALA 5 H 0.01 0.02 0.11 -0.55 8.40 7.99 2kc3A12 ALA 5 HA 0.01 0.28 0.86 -0.75 4.34 4.74 2kc3A12 ALA 5 HB3 0.01 0.03 -0.02 -0.04 1.41 1.39 2kc3A12 VAL 6 H 0.01 -0.06 0.01 -0.55 8.24 7.65 2kc3A12 VAL 6 HA 0.01 0.22 0.59 -0.75 4.13 4.19 2kc3A12 VAL 6 HB 0.01 0.03 0.05 -0.04 2.12 2.17 2kc3A12 VAL 6 HG13 0.01 -0.02 0.00 -0.04 0.97 0.92 2kc3A12 VAL 6 HG23 0.01 -0.01 -0.01 -0.04 0.95 0.90 2kc3A12 GLU 7 H 0.01 0.06 -0.34 -0.55 8.60 7.78 2kc3A12 GLU 7 HA 0.01 0.09 0.37 -0.75 4.29 4.00 2kc3A12 GLU 7 HB2 0.01 0.03 0.10 -0.04 2.09 2.18 2kc3A12 GLU 7 HB3 0.01 0.00 0.06 -0.04 1.99 2.02 2kc3A12 GLU 7 HG2 0.01 -0.03 -0.20 -0.04 2.34 2.08 2kc3A12 GLU 7 HG3 0.01 -0.04 -0.38 -0.04 2.34 1.89 2kc3A12 THR 8 H 0.01 0.12 -0.84 -0.55 8.28 7.02 2kc3A12 THR 8 HA 0.02 0.05 0.46 -0.75 4.39 4.16 2kc3A12 THR 8 HB 0.02 -0.14 0.18 -0.04 4.32 4.34 2kc3A12 THR 8 HG23 0.02 -0.03 0.03 -0.04 1.22 1.19 2kc3A12 GLU 9 H 0.01 0.67 -0.12 -0.55 8.60 8.61 2kc3A12 GLU 9 HA 0.02 0.06 0.44 -0.75 4.29 4.05 2kc3A12 GLU 9 HB2 0.01 0.07 0.16 -0.04 2.09 2.29 2kc3A12 GLU 9 HB3 0.01 0.02 0.03 -0.04 1.99 2.02 2kc3A12 GLU 9 HG2 0.01 -0.02 0.01 -0.04 2.34 2.30 2kc3A12 GLU 9 HG3 0.01 -0.00 0.02 -0.04 2.34 2.33 2kc3A12 PRO 10 HA 0.02 0.10 0.37 -0.51 4.44 4.42 2kc3A12 PRO 10 HB2 0.01 0.06 -0.06 -0.04 2.28 2.26 2kc3A12 PRO 10 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 2kc3A12 PRO 10 HG2 0.01 -0.01 -0.08 -0.04 2.03 1.92 2kc3A12 PRO 10 HG3 0.01 0.05 0.04 -0.04 2.03 2.10 2kc3A12 PRO 10 HD2 0.01 0.03 0.24 -0.04 3.68 3.92 2kc3A12 PRO 10 HD3 0.01 0.13 0.18 -0.04 3.65 3.93 2kc3A12 GLU 11 H 0.02 -0.01 -1.03 -0.55 8.60 7.04 2kc3A12 GLU 11 HA 0.03 -0.02 0.20 -0.75 4.29 3.74 2kc3A12 GLU 11 HB2 0.03 0.12 -0.50 -0.04 2.09 1.70 2kc3A12 GLU 11 HB3 0.03 -0.04 0.21 -0.04 1.99 2.15 2kc3A12 GLU 11 HG2 0.04 -0.14 -0.11 -0.04 2.34 2.10 2kc3A12 GLU 11 HG3 0.03 0.10 -0.03 -0.04 2.34 2.41 2kc3A12 PRO 12 HA 0.01 0.20 0.37 -0.51 4.44 4.52 2kc3A12 PRO 12 HB2 0.01 0.04 0.15 -0.04 2.28 2.44 2kc3A12 PRO 12 HB3 0.01 0.11 0.08 -0.04 2.02 2.18 2kc3A12 PRO 12 HG2 0.02 -0.22 0.20 -0.04 2.03 1.98 2kc3A12 PRO 12 HG3 0.01 0.14 0.08 -0.04 2.03 2.22 2kc3A12 PRO 12 HD2 0.02 0.10 0.15 -0.04 3.68 3.92 2kc3A12 PRO 12 HD3 0.02 0.11 0.04 -0.04 3.65 3.78 2kc3A12 GLU 13 H 0.02 0.13 0.15 -0.55 8.60 8.35 2kc3A12 GLU 13 HA 0.02 0.24 0.80 -0.75 4.29 4.59 2kc3A12 GLU 13 HB2 0.01 0.01 0.13 -0.04 2.09 2.20 2kc3A12 GLU 13 HB3 0.02 0.05 -0.03 -0.04 1.99 1.99 2kc3A12 GLU 13 HG2 0.01 -0.02 0.08 -0.04 2.34 2.37 2kc3A12 GLU 13 HG3 0.00 0.04 0.00 -0.04 2.34 2.35 2kc3A12 LEU 14 H 0.03 0.05 0.04 -0.55 8.37 7.95 2kc3A12 LEU 14 HA 0.04 0.10 0.36 -0.75 4.35 4.09 2kc3A12 LEU 14 HB2 0.03 0.07 0.14 -0.04 1.64 1.84 2kc3A12 LEU 14 HB3 0.03 -0.06 0.16 -0.04 1.64 1.72 2kc3A12 LEU 14 HG 0.04 -0.02 -0.28 -0.04 1.64 1.33 2kc3A12 LEU 14 HD13 0.04 0.01 -0.10 -0.04 0.93 0.85 2kc3A12 LEU 14 HD23 0.03 0.01 0.08 -0.04 0.89 0.96 2kc3A12 ARG 15 H 0.04 0.05 -0.80 -0.55 8.46 7.20 2kc3A12 ARG 15 HA 0.06 0.12 0.45 -0.75 4.34 4.22 2kc3A12 ARG 15 HB2 0.04 0.01 0.02 -0.04 1.90 1.93 2kc3A12 ARG 15 HB3 0.04 0.21 -0.07 -0.04 1.80 1.94 2kc3A12 ARG 15 HG2 0.05 -0.01 -0.36 -0.04 1.67 1.31 2kc3A12 ARG 15 HG3 0.06 -0.05 -0.05 -0.04 1.67 1.58 2kc3A12 ARG 15 HD2 0.04 0.05 0.04 -0.04 3.22 3.31 2kc3A12 ARG 15 HD3 0.03 0.07 0.02 -0.04 3.22 3.30 2kc3A12 GLN 16 H 0.04 0.16 -0.19 -0.55 8.47 7.93 2kc3A12 GLN 16 HA 0.05 0.07 0.43 -0.75 4.36 4.16 2kc3A12 GLN 16 HB2 0.02 0.06 0.17 -0.04 2.15 2.35 2kc3A12 GLN 16 HB3 0.02 0.06 0.22 -0.04 2.02 2.28 2kc3A12 GLN 16 HG2 -0.01 -0.00 -0.21 -0.04 2.40 2.14 2kc3A12 GLN 16 HG3 -0.01 -0.01 0.05 -0.04 2.39 2.38 2kc3A12 GLN 16 HE21 -0.03 0.00 0.02 -0.04 6.97 6.92 2kc3A12 GLN 16 HE22 -0.04 -0.00 0.01 -0.04 7.69 7.62 2kc3A12 GLN 17 H 0.06 0.56 -0.09 -0.55 8.47 8.45 2kc3A12 GLN 17 HA 0.16 0.05 0.44 -0.75 4.36 4.26 2kc3A12 GLN 17 HB2 0.07 0.04 0.06 -0.04 2.15 2.28 2kc3A12 GLN 17 HB3 0.10 0.06 -0.08 -0.04 2.02 2.06 2kc3A12 GLN 17 HG2 0.15 0.00 0.03 -0.04 2.40 2.54 2kc3A12 GLN 17 HG3 0.07 -0.03 -0.01 -0.04 2.39 2.38 2kc3A12 GLN 17 HE21 0.13 -0.00 -0.02 -0.04 6.97 7.04 2kc3A12 GLN 17 HE22 0.08 0.02 -0.02 -0.04 7.69 7.73 2kc3A12 THR 18 H 0.09 0.26 -0.46 -0.55 8.28 7.62 2kc3A12 THR 18 HA 0.11 0.07 0.39 -0.75 4.39 4.21 2kc3A12 THR 18 HB 0.09 0.08 0.17 -0.04 4.32 4.62 2kc3A12 THR 18 HG23 0.12 -0.00 -0.31 -0.04 1.22 0.99 2kc3A12 GLU 19 H 0.13 0.37 -0.37 -0.55 8.60 8.17 2kc3A12 GLU 19 HA 0.13 0.05 0.48 -0.75 4.29 4.20 2kc3A12 GLU 19 HB2 0.11 0.19 0.20 -0.04 2.09 2.55 2kc3A12 GLU 19 HB3 0.13 -0.04 -0.02 -0.04 1.99 2.01 2kc3A12 GLU 19 HG2 0.11 -0.03 0.03 -0.04 2.34 2.40 2kc3A12 GLU 19 HG3 0.09 0.07 0.02 -0.04 2.34 2.48 2kc3A12 TRP 20 H 0.28 0.34 -0.11 -0.55 7.97 7.93 2kc3A12 TRP 20 HA 0.00 0.06 0.55 -0.75 4.62 4.48 2kc3A12 TRP 20 HB2 0.01 0.02 0.11 -0.04 3.23 3.34 2kc3A12 TRP 20 HB3 0.02 0.06 0.01 -0.04 3.23 3.28 2kc3A12 TRP 20 HD1 -0.01 -0.01 0.01 -0.04 7.22 7.18 2kc3A12 TRP 20 HE1 -0.01 -0.01 0.00 -0.04 10.20 10.14 2kc3A12 TRP 20 HE3 0.01 0.03 -0.07 -0.04 7.59 7.52 2kc3A12 TRP 20 HZ2 -0.00 -0.01 -0.01 -0.04 7.44 7.38 2kc3A12 TRP 20 HZ3 0.01 -0.01 -0.03 -0.04 7.13 7.06 2kc3A12 TRP 20 HH2 0.00 -0.01 -0.01 -0.04 7.19 7.13 2kc3A12 GLN 21 H 0.18 0.42 -0.27 -0.55 8.47 8.25 2kc3A12 GLN 21 HA -0.02 0.03 0.42 -0.75 4.36 4.04 2kc3A12 GLN 21 HB2 0.11 -0.08 0.05 -0.04 2.15 2.19 2kc3A12 GLN 21 HB3 0.11 0.04 0.12 -0.04 2.02 2.25 2kc3A12 GLN 21 HG2 0.07 -0.05 -0.07 -0.04 2.40 2.30 2kc3A12 GLN 21 HG3 0.11 0.06 -0.23 -0.04 2.39 2.29 2kc3A12 GLN 21 HE21 0.05 0.08 -0.03 -0.04 6.97 7.03 2kc3A12 GLN 21 HE22 0.04 -0.05 0.01 -0.04 7.69 7.65 2kc3A12 SER 22 H 0.08 0.18 -0.64 -0.55 8.46 7.53 2kc3A12 SER 22 HA 0.23 0.10 0.37 -0.75 4.49 4.43 2kc3A12 SER 22 HB2 0.15 0.10 0.16 -0.04 3.95 4.32 2kc3A12 SER 22 HB3 -0.02 0.20 0.16 -0.04 3.93 4.23 2kc3A12 GLY 23 H -0.18 0.23 -0.16 -0.55 8.43 7.78 2kc3A12 GLY 23 HA2 -0.25 0.11 0.28 -0.51 4.01 3.64 2kc3A12 GLY 23 HA3 -0.25 0.22 0.90 -0.51 4.01 4.37 2kc3A12 GLN 24 H -0.44 0.17 -0.20 -0.55 8.47 7.45 2kc3A12 GLN 24 HA -0.51 -0.02 0.24 -0.75 4.36 3.32 2kc3A12 GLN 24 HB2 -0.21 0.03 -0.47 -0.04 2.15 1.46 2kc3A12 GLN 24 HB3 -0.20 0.09 0.16 -0.04 2.02 2.03 2kc3A12 GLN 24 HG2 -0.12 0.02 0.01 -0.04 2.40 2.26 2kc3A12 GLN 24 HG3 -0.22 -0.08 0.01 -0.04 2.39 2.07 2kc3A12 GLN 24 HE21 -0.15 -0.05 -0.01 -0.04 6.97 6.73 2kc3A12 GLN 24 HE22 -0.04 0.04 -0.02 -0.04 7.69 7.63 2kc3A12 ARG 25 H -0.53 0.13 -0.61 -0.55 8.46 6.90 2kc3A12 ARG 25 HA -0.21 0.16 0.39 -0.75 4.34 3.93 2kc3A12 ARG 25 HB2 -0.56 0.03 0.12 -0.04 1.90 1.44 2kc3A12 ARG 25 HB3 -0.22 0.04 0.01 -0.04 1.80 1.59 2kc3A12 ARG 25 HG2 -0.16 -0.00 0.02 -0.04 1.67 1.48 2kc3A12 ARG 25 HG3 -0.23 0.07 -0.03 -0.04 1.67 1.44 2kc3A12 ARG 25 HD2 -0.41 0.06 0.06 -0.04 3.22 2.89 2kc3A12 ARG 25 HD3 -0.58 0.01 0.04 -0.04 3.22 2.65 2kc3A12 TRP 26 H -0.43 0.24 -0.01 -0.55 7.97 7.22 2kc3A12 TRP 26 HA -0.03 0.05 0.37 -0.75 4.62 4.26 2kc3A12 TRP 26 HB2 0.01 0.05 -0.03 -0.04 3.23 3.21 2kc3A12 TRP 26 HB3 0.00 0.12 -0.17 -0.04 3.23 3.14 2kc3A12 TRP 26 HD1 -0.10 0.07 0.03 -0.04 7.22 7.17 2kc3A12 TRP 26 HE1 0.14 0.19 -0.02 -0.04 10.20 10.46 2kc3A12 TRP 26 HE3 0.03 -0.05 -0.49 -0.04 7.59 7.04 2kc3A12 TRP 26 HZ2 0.09 0.10 -0.08 -0.04 7.44 7.52 2kc3A12 TRP 26 HZ3 0.08 0.02 -0.09 -0.04 7.13 7.10 2kc3A12 TRP 26 HH2 0.09 0.01 0.03 -0.04 7.19 7.28 2kc3A12 GLU 27 H -1.07 0.02 -0.56 -0.55 8.60 6.44 2kc3A12 GLU 27 HA 0.05 0.10 0.37 -0.75 4.29 4.05 2kc3A12 GLU 27 HB2 -1.47 -0.00 -0.01 -0.04 2.09 0.57 2kc3A12 GLU 27 HB3 -0.52 0.04 -0.08 -0.04 1.99 1.39 2kc3A12 GLU 27 HG2 -0.03 0.01 -0.02 -0.04 2.34 2.25 2kc3A12 GLU 27 HG3 0.03 0.02 0.03 -0.04 2.34 2.37 2kc3A12 LEU 28 H -0.19 0.32 -0.61 -0.55 8.37 7.34 2kc3A12 LEU 28 HA -0.02 0.04 0.47 -0.75 4.35 4.09 2kc3A12 LEU 28 HB2 -0.08 0.01 0.14 -0.04 1.64 1.68 2kc3A12 LEU 28 HB3 -0.09 0.30 0.31 -0.04 1.64 2.12 2kc3A12 LEU 28 HG -0.00 -0.04 -0.25 -0.04 1.64 1.31 2kc3A12 LEU 28 HD13 0.01 -0.03 -0.05 -0.04 0.93 0.82 2kc3A12 LEU 28 HD23 -0.04 0.00 0.01 -0.04 0.89 0.83 2kc3A12 ALA 29 H 0.02 0.35 -0.05 -0.55 8.40 8.18 2kc3A12 ALA 29 HA 0.06 0.07 0.34 -0.75 4.34 4.06 2kc3A12 ALA 29 HB3 0.07 0.02 -0.04 -0.04 1.41 1.42 2kc3A12 LEU 30 H 0.13 0.38 -0.12 -0.55 8.37 8.22 2kc3A12 LEU 30 HA 0.17 0.02 0.39 -0.75 4.35 4.18 2kc3A12 LEU 30 HB2 0.08 -0.01 0.01 -0.04 1.64 1.67 2kc3A12 LEU 30 HB3 0.10 0.00 0.11 -0.04 1.64 1.81 2kc3A12 LEU 30 HG 0.20 -0.04 0.06 -0.04 1.64 1.81 2kc3A12 LEU 30 HD13 0.16 0.01 -0.11 -0.04 0.93 0.95 2kc3A12 LEU 30 HD23 0.42 0.01 -0.07 -0.04 0.89 1.22 2kc3A12 GLY 31 H 0.18 0.37 -0.39 -0.55 8.43 8.03 2kc3A12 GLY 31 HA2 0.49 -0.05 0.38 -0.51 4.01 4.32 2kc3A12 GLY 31 HA3 0.21 0.18 0.37 -0.51 4.01 4.25 2kc3A12 ARG 32 H 0.15 0.64 -0.25 -0.55 8.46 8.44 2kc3A12 ARG 32 HA 0.11 0.01 0.41 -0.75 4.34 4.11 2kc3A12 ARG 32 HB2 0.15 0.19 0.14 -0.04 1.90 2.34 2kc3A12 ARG 32 HB3 0.14 -0.08 0.06 -0.04 1.80 1.89 2kc3A12 ARG 32 HG2 0.07 -0.05 0.04 -0.04 1.67 1.69 2kc3A12 ARG 32 HG3 0.07 0.10 0.01 -0.04 1.67 1.81 2kc3A12 ARG 32 HD2 0.06 -0.04 0.02 -0.04 3.22 3.22 2kc3A12 ARG 32 HD3 0.03 -0.01 -0.01 -0.04 3.22 3.19 2kc3A12 PHE 33 H 0.30 0.45 -0.31 -0.55 8.34 8.23 2kc3A12 PHE 33 HA 0.20 0.01 0.54 -0.75 4.62 4.62 2kc3A12 PHE 33 HB2 0.03 -0.08 0.09 -0.04 3.15 3.16 2kc3A12 PHE 33 HB3 0.02 0.16 0.22 -0.04 3.06 3.41 2kc3A12 PHE 33 HD2 -0.08 0.04 0.03 -0.04 7.28 7.23 2kc3A12 PHE 33 HE2 -0.32 -0.01 -0.05 -0.04 7.38 6.96 2kc3A12 PHE 33 HZ -0.19 0.02 -0.07 -0.04 7.32 7.04 2kc3A12 TRP 34 H -0.01 0.53 -0.07 -0.55 7.97 7.88 2kc3A12 TRP 34 HA -0.94 -0.02 0.37 -0.75 4.62 3.28 2kc3A12 TRP 34 HB2 -0.14 0.15 0.20 -0.04 3.23 3.41 2kc3A12 TRP 34 HB3 -0.14 0.01 -0.02 -0.04 3.23 3.05 2kc3A12 TRP 34 HD1 -0.23 -0.06 0.11 -0.04 7.22 7.00 2kc3A12 TRP 34 HE1 -0.01 0.02 0.02 -0.04 10.20 10.19 2kc3A12 TRP 34 HE3 0.04 0.02 -0.01 -0.04 7.59 7.60 2kc3A12 TRP 34 HZ2 0.06 0.04 0.13 -0.04 7.44 7.63 2kc3A12 TRP 34 HZ3 0.10 0.00 -0.05 -0.04 7.13 7.13 2kc3A12 TRP 34 HH2 0.09 -0.03 -0.14 -0.04 7.19 7.08 2kc3A12 ASP 35 H 0.10 0.33 -0.52 -0.55 8.40 7.76 2kc3A12 ASP 35 HA 0.06 0.08 0.57 -0.75 4.63 4.58 2kc3A12 ASP 35 HB2 0.03 0.10 0.10 -0.04 2.71 2.91 2kc3A12 ASP 35 HB3 -0.06 0.02 -0.05 -0.04 2.70 2.57 2kc3A12 TYR 36 H 0.16 0.29 -0.10 -0.55 8.29 8.09 2kc3A12 TYR 36 HA 0.05 0.06 0.50 -0.75 4.56 4.42 2kc3A12 TYR 36 HB2 0.10 0.09 0.26 -0.04 3.06 3.48 2kc3A12 TYR 36 HB3 0.13 -0.05 -0.03 -0.04 2.98 3.00 2kc3A12 TYR 36 HD2 -0.02 0.03 0.02 -0.04 7.15 7.13 2kc3A12 TYR 36 HE2 -0.15 -0.01 -0.01 -0.04 6.85 6.64 2kc3A12 LEU 37 H 0.11 0.82 -0.00 -0.55 8.37 8.75 2kc3A12 LEU 37 HA 0.26 0.05 0.49 -0.75 4.35 4.39 2kc3A12 LEU 37 HB2 0.42 -0.04 0.04 -0.04 1.64 2.02 2kc3A12 LEU 37 HB3 -0.23 0.11 0.08 -0.04 1.64 1.56 2kc3A12 LEU 37 HG 0.11 0.05 -0.35 -0.04 1.64 1.42 2kc3A12 LEU 37 HD13 0.17 -0.01 -0.08 -0.04 0.93 0.97 2kc3A12 LEU 37 HD23 0.18 -0.01 -0.07 -0.04 0.89 0.95 2kc3A12 ARG 38 H 0.10 0.44 -0.11 -0.55 8.46 8.33 2kc3A12 ARG 38 HA 0.09 0.03 0.37 -0.75 4.34 4.07 2kc3A12 ARG 38 HB2 0.05 -0.06 0.09 -0.04 1.90 1.93 2kc3A12 ARG 38 HB3 0.10 0.10 0.19 -0.04 1.80 2.15 2kc3A12 ARG 38 HG2 0.05 -0.02 0.09 -0.04 1.67 1.75 2kc3A12 ARG 38 HG3 0.12 0.00 0.14 -0.04 1.67 1.90 2kc3A12 ARG 38 HD2 0.15 0.06 -0.12 -0.04 3.22 3.27 2kc3A12 ARG 38 HD3 0.06 -0.07 -0.43 -0.04 3.22 2.74 2kc3A12 TRP 39 H 0.30 0.27 -0.67 -0.55 7.97 7.32 2kc3A12 TRP 39 HA 0.01 0.01 0.41 -0.75 4.62 4.29 2kc3A12 TRP 39 HB2 -0.03 0.19 0.17 -0.04 3.23 3.52 2kc3A12 TRP 39 HB3 0.06 0.16 0.09 -0.04 3.23 3.50 2kc3A12 TRP 39 HD1 -0.04 0.01 0.03 -0.04 7.22 7.18 2kc3A12 TRP 39 HE1 -0.01 -0.03 0.01 -0.04 10.20 10.13 2kc3A12 TRP 39 HE3 0.10 0.11 -0.35 -0.04 7.59 7.41 2kc3A12 TRP 39 HZ2 0.02 -0.03 -0.02 -0.04 7.44 7.37 2kc3A12 TRP 39 HZ3 0.08 -0.02 -0.07 -0.04 7.13 7.08 2kc3A12 TRP 39 HH2 0.05 -0.03 -0.06 -0.04 7.19 7.11 2kc3A12 VAL 40 H 0.34 0.40 -0.40 -0.55 8.24 8.02 2kc3A12 VAL 40 HA 0.18 0.00 0.34 -0.75 4.13 3.90 2kc3A12 VAL 40 HB 0.15 0.13 0.02 -0.04 2.12 2.37 2kc3A12 VAL 40 HG13 0.14 -0.04 -0.01 -0.04 0.97 1.03 2kc3A12 VAL 40 HG23 0.35 -0.01 0.13 -0.04 0.95 1.38 2kc3A12 GLN 41 H -0.02 0.35 -0.79 -0.55 8.47 7.47 2kc3A12 GLN 41 HA -0.05 -0.01 0.25 -0.75 4.36 3.79 2kc3A12 GLN 41 HB2 -0.03 0.10 0.14 -0.04 2.15 2.32 2kc3A12 GLN 41 HB3 -0.11 -0.00 0.05 -0.04 2.02 1.92 2kc3A12 GLN 41 HG2 -0.07 -0.07 -0.01 -0.04 2.40 2.21 2kc3A12 GLN 41 HG3 -0.03 -0.01 0.04 -0.04 2.39 2.34 2kc3A12 GLN 41 HE21 -0.03 0.09 0.03 -0.04 6.97 7.02 2kc3A12 GLN 41 HE22 -0.04 -0.05 -0.01 -0.04 7.69 7.56 2kc3A12 THR 42 H -0.36 0.40 -0.42 -0.55 8.28 7.34 2kc3A12 THR 42 HA -0.19 -0.03 0.43 -0.75 4.39 3.84 2kc3A12 THR 42 HB -0.36 -0.22 0.08 -0.04 4.32 3.78 2kc3A12 THR 42 HG23 -0.32 0.01 0.05 -0.04 1.22 0.92 2kc3A12 LEU 43 H -0.10 0.23 0.31 -0.55 8.37 8.25 2kc3A12 LEU 43 HA -0.05 0.17 0.70 -0.75 4.35 4.41 2kc3A12 LEU 43 HB2 -0.03 -0.06 0.28 -0.04 1.64 1.79 2kc3A12 LEU 43 HB3 -0.06 0.07 0.12 -0.04 1.64 1.73 2kc3A12 LEU 43 HG -0.07 0.19 0.21 -0.04 1.64 1.93 2kc3A12 LEU 43 HD13 -0.04 -0.04 -0.04 -0.04 0.93 0.76 2kc3A12 LEU 43 HD23 -0.04 -0.01 0.09 -0.04 0.89 0.88 2kc3A12 SER 44 H -0.10 0.16 -0.70 -0.55 8.46 7.27 2kc3A12 SER 44 HA -0.02 0.25 0.63 -0.75 4.49 4.59 2kc3A12 SER 44 HB2 -0.04 -0.15 0.10 -0.04 3.95 3.82 2kc3A12 SER 44 HB3 -0.03 0.07 0.16 -0.04 3.93 4.09 2kc3A12 GLU 45 H -0.00 0.21 0.16 -0.55 8.60 8.43 2kc3A12 GLU 45 HA 0.02 0.13 0.39 -0.75 4.29 4.08 2kc3A12 GLU 45 HB2 0.01 0.06 0.16 -0.04 2.09 2.28 2kc3A12 GLU 45 HB3 0.02 -0.00 0.08 -0.04 1.99 2.05 2kc3A12 GLU 45 HG2 0.03 -0.04 0.02 -0.04 2.34 2.31 2kc3A12 GLU 45 HG3 0.02 0.05 0.07 -0.04 2.34 2.44 2kc3A12 GLN 46 H 0.01 0.04 -0.42 -0.55 8.47 7.55 2kc3A12 GLN 46 HA 0.08 0.10 0.43 -0.75 4.36 4.22 2kc3A12 GLN 46 HB2 0.01 -0.06 0.05 -0.04 2.15 2.11 2kc3A12 GLN 46 HB3 0.13 0.10 -0.07 -0.04 2.02 2.14 2kc3A12 GLN 46 HG2 0.09 -0.03 0.00 -0.04 2.40 2.42 2kc3A12 GLN 46 HG3 0.14 0.04 0.01 -0.04 2.39 2.54 2kc3A12 GLN 46 HE21 0.10 -0.01 -0.01 -0.04 6.97 7.01 2kc3A12 GLN 46 HE22 0.12 0.02 -0.00 -0.04 7.69 7.79 2kc3A12 VAL 47 H 0.01 0.34 -0.29 -0.55 8.24 7.76 2kc3A12 VAL 47 HA 0.12 0.06 0.51 -0.75 4.13 4.07 2kc3A12 VAL 47 HB -0.02 0.08 0.28 -0.04 2.12 2.41 2kc3A12 VAL 47 HG13 0.07 -0.00 -0.20 -0.04 0.97 0.80 2kc3A12 VAL 47 HG23 0.06 0.02 0.06 -0.04 0.95 1.05 2kc3A12 GLN 48 H 0.06 0.30 -0.30 -0.55 8.47 7.98 2kc3A12 GLN 48 HA 0.07 0.07 0.46 -0.75 4.36 4.21 2kc3A12 GLN 48 HB2 0.04 0.00 0.08 -0.04 2.15 2.23 2kc3A12 GLN 48 HB3 0.04 0.01 0.10 -0.04 2.02 2.13 2kc3A12 GLN 48 HG2 0.04 0.18 0.03 -0.04 2.40 2.61 2kc3A12 GLN 48 HG3 0.03 -0.03 -0.30 -0.04 2.39 2.05 2kc3A12 GLN 48 HE21 0.03 -0.00 0.00 -0.04 6.97 6.95 2kc3A12 GLN 48 HE22 0.02 0.01 0.01 -0.04 7.69 7.68 2kc3A12 GLU 49 H 0.07 0.29 -0.26 -0.55 8.60 8.15 2kc3A12 GLU 49 HA 0.04 0.13 0.62 -0.75 4.29 4.33 2kc3A12 GLU 49 HB2 0.07 0.06 0.12 -0.04 2.09 2.31 2kc3A12 GLU 49 HB3 0.05 -0.01 0.03 -0.04 1.99 2.02 2kc3A12 GLU 49 HG2 0.03 0.01 -0.02 -0.04 2.34 2.33 2kc3A12 GLU 49 HG3 0.04 0.09 0.03 -0.04 2.34 2.46 2kc3A12 GLU 50 H 0.11 0.28 -0.21 -0.55 8.60 8.23 2kc3A12 GLU 50 HA 0.09 0.07 0.62 -0.75 4.29 4.32 2kc3A12 GLU 50 HB2 0.20 -0.12 0.11 -0.04 2.09 2.24 2kc3A12 GLU 50 HB3 0.22 0.21 0.16 -0.04 1.99 2.54 2kc3A12 GLU 50 HG2 0.17 0.14 0.21 -0.04 2.34 2.83 2kc3A12 GLU 50 HG3 0.20 -0.11 -0.23 -0.04 2.34 2.16 2kc3A12 LEU 51 H 0.10 0.40 -0.15 -0.55 8.37 8.17 2kc3A12 LEU 51 HA 0.06 0.04 0.65 -0.75 4.35 4.35 2kc3A12 LEU 51 HB2 -0.05 -0.03 0.08 -0.04 1.64 1.59 2kc3A12 LEU 51 HB3 0.21 0.12 0.17 -0.04 1.64 2.11 2kc3A12 LEU 51 HG 0.03 -0.04 0.19 -0.04 1.64 1.78 2kc3A12 LEU 51 HD13 -0.19 -0.02 -0.19 -0.04 0.93 0.48 2kc3A12 LEU 51 HD23 0.20 -0.02 -0.12 -0.04 0.89 0.90 2kc3A12 LEU 52 H 0.02 0.28 -0.17 -0.55 8.37 7.95 2kc3A12 LEU 52 HA -0.04 -0.02 0.34 -0.75 4.35 3.88 2kc3A12 LEU 52 HB2 0.02 0.06 0.18 -0.04 1.64 1.85 2kc3A12 LEU 52 HB3 0.00 -0.05 -0.03 -0.04 1.64 1.52 2kc3A12 LEU 52 HG 0.00 0.06 0.16 -0.04 1.64 1.82 2kc3A12 LEU 52 HD13 0.01 -0.04 0.02 -0.04 0.93 0.87 2kc3A12 LEU 52 HD23 -0.01 -0.02 0.07 -0.04 0.89 0.88 2kc3A12 SER 53 H 0.01 0.04 -0.86 -0.55 8.46 7.10 2kc3A12 SER 53 HA -0.01 0.23 0.87 -0.75 4.49 4.82 2kc3A12 SER 53 HB2 0.01 0.06 -0.06 -0.04 3.95 3.92 2kc3A12 SER 53 HB3 0.01 -0.07 -0.01 -0.04 3.93 3.81 2kc3A12 SER 54 H -0.00 0.17 0.08 -0.55 8.46 8.16 2kc3A12 SER 54 HA 0.00 0.18 0.66 -0.75 4.49 4.57 2kc3A12 SER 54 HB2 -0.01 -0.03 0.17 -0.04 3.95 4.04 2kc3A12 SER 54 HB3 -0.01 0.07 0.09 -0.04 3.93 4.04 2kc3A12 GLN 55 H 0.02 0.40 -0.73 -0.55 8.47 7.62 2kc3A12 GLN 55 HA 0.00 0.10 0.47 -0.75 4.36 4.17 2kc3A12 GLN 55 HB2 0.03 0.02 0.10 -0.04 2.15 2.27 2kc3A12 GLN 55 HB3 0.06 0.15 0.29 -0.04 2.02 2.48 2kc3A12 GLN 55 HG2 0.06 -0.01 -0.04 -0.04 2.40 2.37 2kc3A12 GLN 55 HG3 0.01 -0.04 -0.05 -0.04 2.39 2.27 2kc3A12 GLN 55 HE21 0.06 -0.01 -0.02 -0.04 6.97 6.96 2kc3A12 GLN 55 HE22 0.04 0.01 -0.03 -0.04 7.69 7.67 2kc3A12 VAL 56 H 0.08 0.42 0.10 -0.55 8.24 8.29 2kc3A12 VAL 56 HA 0.06 0.06 0.38 -0.75 4.13 3.88 2kc3A12 VAL 56 HB 0.15 0.01 -0.00 -0.04 2.12 2.23 2kc3A12 VAL 56 HG13 0.23 0.02 0.02 -0.04 0.97 1.21 2kc3A12 VAL 56 HG23 0.12 0.05 0.01 -0.04 0.95 1.09 2kc3A12 THR 57 H 0.04 0.17 -0.35 -0.55 8.28 7.58 2kc3A12 THR 57 HA 0.02 0.01 0.40 -0.75 4.39 4.06 2kc3A12 THR 57 HB -0.00 0.02 0.01 -0.04 4.32 4.31 2kc3A12 THR 57 HG23 0.03 0.06 0.06 -0.04 1.22 1.33 2kc3A12 GLN 58 H -0.01 0.36 -0.41 -0.55 8.47 7.86 2kc3A12 GLN 58 HA -0.04 0.01 0.46 -0.75 4.36 4.04 2kc3A12 GLN 58 HB2 -0.03 0.23 0.35 -0.04 2.15 2.66 2kc3A12 GLN 58 HB3 -0.04 -0.08 0.02 -0.04 2.02 1.88 2kc3A12 GLN 58 HG2 -0.02 -0.07 0.07 -0.04 2.40 2.34 2kc3A12 GLN 58 HG3 -0.02 0.02 0.13 -0.04 2.39 2.49 2kc3A12 GLN 58 HE21 -0.02 -0.01 0.02 -0.04 6.97 6.91 2kc3A12 GLN 58 HE22 -0.01 -0.03 -0.00 -0.04 7.69 7.60 2kc3A12 GLU 59 H -0.07 0.51 -0.13 -0.55 8.60 8.36 2kc3A12 GLU 59 HA -0.21 0.06 0.48 -0.75 4.29 3.87 2kc3A12 GLU 59 HB2 -0.24 0.01 0.15 -0.04 2.09 1.97 2kc3A12 GLU 59 HB3 -0.70 -0.03 0.04 -0.04 1.99 1.27 2kc3A12 GLU 59 HG2 -0.11 -0.01 0.02 -0.04 2.34 2.19 2kc3A12 GLU 59 HG3 -0.07 -0.01 -0.15 -0.04 2.34 2.08 2kc3A12 LEU 60 H -0.07 0.73 0.10 -0.55 8.37 8.59 2kc3A12 LEU 60 HA -0.02 -0.01 0.40 -0.75 4.35 3.96 2kc3A12 LEU 60 HB2 0.00 0.04 0.12 -0.04 1.64 1.76 2kc3A12 LEU 60 HB3 0.02 -0.04 0.03 -0.04 1.64 1.61 2kc3A12 LEU 60 HG 0.06 0.16 0.10 -0.04 1.64 1.91 2kc3A12 LEU 60 HD13 0.11 -0.03 -0.17 -0.04 0.93 0.79 2kc3A12 LEU 60 HD23 0.24 -0.01 -0.09 -0.04 0.89 1.00 2kc3A12 ARG 61 H -0.05 0.53 -0.22 -0.55 8.46 8.17 2kc3A12 ARG 61 HA -0.07 -0.02 0.35 -0.75 4.34 3.84 2kc3A12 ARG 61 HB2 -0.04 -0.02 0.13 -0.04 1.90 1.94 2kc3A12 ARG 61 HB3 -0.05 0.14 0.18 -0.04 1.80 2.03 2kc3A12 ARG 61 HG2 -0.03 -0.02 -0.03 -0.04 1.67 1.55 2kc3A12 ARG 61 HG3 -0.04 0.02 -0.33 -0.04 1.67 1.27 2kc3A12 ARG 61 HD2 -0.04 -0.01 -0.03 -0.04 3.22 3.10 2kc3A12 ARG 61 HD3 -0.05 -0.06 0.09 -0.04 3.22 3.15 2kc3A12 ALA 62 H -0.08 0.41 -0.40 -0.55 8.40 7.79 2kc3A12 ALA 62 HA -0.05 0.02 0.44 -0.75 4.34 3.99 2kc3A12 ALA 62 HB3 -0.07 0.04 0.14 -0.04 1.41 1.48 2kc3A12 LEU 63 H -0.08 0.48 -0.12 -0.55 8.37 8.11 2kc3A12 LEU 63 HA -0.00 0.02 0.50 -0.75 4.35 4.11 2kc3A12 LEU 63 HB2 -0.02 0.08 0.22 -0.04 1.64 1.88 2kc3A12 LEU 63 HB3 0.13 -0.06 0.07 -0.04 1.64 1.74 2kc3A12 LEU 63 HG -0.12 0.27 0.08 -0.04 1.64 1.83 2kc3A12 LEU 63 HD13 0.06 -0.03 -0.07 -0.04 0.93 0.85 2kc3A12 LEU 63 HD23 0.13 -0.01 -0.08 -0.04 0.89 0.89 2kc3A12 MET 64 H -0.13 0.83 0.06 -0.55 8.47 8.68 2kc3A12 MET 64 HA -0.26 -0.04 0.33 -0.75 4.52 3.80 2kc3A12 MET 64 HB2 -0.12 0.14 0.02 -0.04 2.15 2.14 2kc3A12 MET 64 HB3 -0.18 -0.04 0.01 -0.04 2.03 1.79 2kc3A12 MET 64 HG2 -0.16 0.23 -0.16 -0.04 2.63 2.50 2kc3A12 MET 64 HG3 -0.19 0.01 -0.15 -0.04 2.56 2.18 2kc3A12 MET 64 HE3 -0.25 -0.02 0.02 -0.04 2.10 1.81 2kc3A12 ASP 65 H -0.07 0.31 -0.76 -0.55 8.40 7.34 2kc3A12 ASP 65 HA -0.05 0.06 0.53 -0.75 4.63 4.41 2kc3A12 ASP 65 HB2 -0.04 0.22 0.16 -0.04 2.71 3.01 2kc3A12 ASP 65 HB3 -0.03 -0.07 0.03 -0.04 2.70 2.59 2kc3A12 GLU 66 H -0.03 0.45 -0.06 -0.55 8.60 8.42 2kc3A12 GLU 66 HA 0.01 0.05 0.49 -0.75 4.29 4.07 2kc3A12 GLU 66 HB2 0.01 0.18 0.30 -0.04 2.09 2.53 2kc3A12 GLU 66 HB3 0.03 -0.10 0.09 -0.04 1.99 1.97 2kc3A12 GLU 66 HG2 0.03 -0.07 0.03 -0.04 2.34 2.29 2kc3A12 GLU 66 HG3 0.01 -0.01 0.09 -0.04 2.34 2.39 2kc3A12 THR 67 H -0.01 0.52 -0.04 -0.55 8.28 8.21 2kc3A12 THR 67 HA 0.08 -0.03 0.41 -0.75 4.39 4.09 2kc3A12 THR 67 HB 0.02 -0.06 0.05 -0.04 4.32 4.29 2kc3A12 THR 67 HG23 -0.11 0.01 -0.05 -0.04 1.22 1.03 2kc3A12 MET 68 H -0.03 0.26 -0.71 -0.55 8.47 7.45 2kc3A12 MET 68 HA -0.02 0.05 0.52 -0.75 4.52 4.31 2kc3A12 MET 68 HB2 -0.05 0.22 0.17 -0.04 2.15 2.44 2kc3A12 MET 68 HB3 -0.03 0.10 0.06 -0.04 2.03 2.12 2kc3A12 MET 68 HG2 -0.03 0.00 0.01 -0.04 2.63 2.57 2kc3A12 MET 68 HG3 -0.04 -0.05 0.11 -0.04 2.56 2.54 2kc3A12 MET 68 HE3 -0.04 -0.00 -0.01 -0.04 2.10 2.01 2kc3A12 LYS 69 H 0.01 0.46 -0.09 -0.55 8.42 8.24 2kc3A12 LYS 69 HA 0.01 0.08 0.60 -0.75 4.32 4.25 2kc3A12 LYS 69 HB2 0.01 0.00 0.13 -0.04 1.87 1.97 2kc3A12 LYS 69 HB3 0.01 0.11 0.30 -0.04 1.79 2.17 2kc3A12 LYS 69 HG2 0.03 -0.06 -0.06 -0.04 1.46 1.32 2kc3A12 LYS 69 HG3 0.01 -0.01 0.00 -0.04 1.46 1.42 2kc3A12 LYS 69 HD2 0.03 0.06 0.01 -0.04 1.69 1.75 2kc3A12 LYS 69 HD3 0.03 -0.06 -0.34 -0.04 1.68 1.27 2kc3A12 LYS 69 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.91 2kc3A12 LYS 69 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 2kc3A12 GLU 70 H 0.05 0.69 0.06 -0.55 8.60 8.86 2kc3A12 GLU 70 HA 0.08 0.10 0.51 -0.75 4.29 4.23 2kc3A12 GLU 70 HB2 0.12 0.04 0.11 -0.04 2.09 2.32 2kc3A12 GLU 70 HB3 0.13 -0.10 -0.12 -0.04 1.99 1.86 2kc3A12 GLU 70 HG2 0.04 0.06 0.01 -0.04 2.34 2.41 2kc3A12 GLU 70 HG3 0.04 -0.04 -0.02 -0.04 2.34 2.28 2kc3A12 LEU 71 H 0.09 0.44 -0.20 -0.55 8.37 8.15 2kc3A12 LEU 71 HA 0.09 -0.00 0.48 -0.75 4.35 4.16 2kc3A12 LEU 71 HB2 0.02 0.06 0.19 -0.04 1.64 1.87 2kc3A12 LEU 71 HB3 -0.01 0.06 0.19 -0.04 1.64 1.83 2kc3A12 LEU 71 HG -0.10 0.03 -0.17 -0.04 1.64 1.35 2kc3A12 LEU 71 HD13 -0.40 -0.02 0.01 -0.04 0.93 0.48 2kc3A12 LEU 71 HD23 -0.13 0.00 -0.03 -0.04 0.89 0.68 2kc3A12 LYS 72 H 0.03 0.42 -0.22 -0.55 8.42 8.09 2kc3A12 LYS 72 HA 0.01 0.07 0.42 -0.75 4.32 4.07 2kc3A12 LYS 72 HB2 0.00 -0.03 0.10 -0.04 1.87 1.90 2kc3A12 LYS 72 HB3 0.00 0.26 0.22 -0.04 1.79 2.23 2kc3A12 LYS 72 HG2 0.03 0.11 0.12 -0.04 1.46 1.68 2kc3A12 LYS 72 HG3 0.02 -0.07 -0.20 -0.04 1.46 1.17 2kc3A12 LYS 72 HD2 0.00 0.17 0.04 -0.04 1.69 1.86 2kc3A12 LYS 72 HD3 0.01 -0.07 0.08 -0.04 1.68 1.67 2kc3A12 LYS 72 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 2kc3A12 LYS 72 HE3 -0.01 0.02 0.00 -0.04 2.99 2.97 2kc3A12 ALA 73 H 0.07 0.30 -0.42 -0.55 8.40 7.82 2kc3A12 ALA 73 HA 0.06 0.06 0.47 -0.75 4.34 4.17 2kc3A12 ALA 73 HB3 0.09 0.02 0.13 -0.04 1.41 1.62 2kc3A12 TYR 74 H 0.23 0.45 -0.15 -0.55 8.29 8.27 2kc3A12 TYR 74 HA 0.07 0.06 0.58 -0.75 4.56 4.52 2kc3A12 TYR 74 HB2 0.20 0.07 0.18 -0.04 3.06 3.47 2kc3A12 TYR 74 HB3 0.15 0.05 0.03 -0.04 2.98 3.17 2kc3A12 TYR 74 HD2 0.22 -0.01 0.02 -0.04 7.15 7.33 2kc3A12 TYR 74 HE2 0.13 0.06 0.08 -0.04 6.85 7.08 2kc3A12 LYS 75 H 0.10 0.40 -0.29 -0.55 8.42 8.08 2kc3A12 LYS 75 HA 0.06 0.05 0.40 -0.75 4.32 4.07 2kc3A12 LYS 75 HB2 -0.01 -0.01 0.06 -0.04 1.87 1.87 2kc3A12 LYS 75 HB3 0.01 0.01 0.18 -0.04 1.79 1.96 2kc3A12 LYS 75 HG2 -0.02 0.01 -0.04 -0.04 1.46 1.36 2kc3A12 LYS 75 HG3 0.02 -0.01 -0.30 -0.04 1.46 1.13 2kc3A12 LYS 75 HD2 0.04 0.02 -0.05 -0.04 1.69 1.66 2kc3A12 LYS 75 HD3 0.16 -0.02 0.03 -0.04 1.68 1.81 2kc3A12 LYS 75 HE2 -0.06 -0.04 -0.05 -0.04 2.99 2.80 2kc3A12 LYS 75 HE3 -0.11 0.00 -0.06 -0.04 2.99 2.78 2kc3A12 SER 76 H 0.02 0.37 -0.31 -0.55 8.46 7.99 2kc3A12 SER 76 HA 0.00 0.07 0.43 -0.75 4.49 4.24 2kc3A12 SER 76 HB2 0.01 0.10 0.15 -0.04 3.95 4.17 2kc3A12 SER 76 HB3 0.01 0.07 0.16 -0.04 3.93 4.12 2kc3A12 GLU 77 H -0.04 0.29 -0.12 -0.55 8.60 8.18 2kc3A12 GLU 77 HA -0.06 0.04 0.45 -0.75 4.29 3.97 2kc3A12 GLU 77 HB2 -0.10 -0.03 0.09 -0.04 2.09 2.02 2kc3A12 GLU 77 HB3 -0.05 0.01 0.15 -0.04 1.99 2.06 2kc3A12 GLU 77 HG2 -0.30 0.09 0.18 -0.04 2.34 2.28 2kc3A12 GLU 77 HG3 -0.38 0.08 -0.22 -0.04 2.34 1.77 2kc3A12 LEU 78 H -0.15 0.38 -0.35 -0.55 8.37 7.70 2kc3A12 LEU 78 HA -0.21 0.08 0.53 -0.75 4.35 4.00 2kc3A12 LEU 78 HB2 -0.08 0.07 0.10 -0.04 1.64 1.69 2kc3A12 LEU 78 HB3 -0.24 -0.01 0.02 -0.04 1.64 1.37 2kc3A12 LEU 78 HG -0.66 0.07 0.09 -0.04 1.64 1.09 2kc3A12 LEU 78 HD13 0.06 -0.03 -0.04 -0.04 0.93 0.88 2kc3A12 LEU 78 HD23 -0.26 0.01 0.03 -0.04 0.89 0.62 2kc3A12 GLU 79 H -0.05 0.19 -0.62 -0.55 8.60 7.58 2kc3A12 GLU 79 HA 0.08 0.05 0.36 -0.75 4.29 4.03 2kc3A12 GLU 79 HB2 0.04 -0.14 0.06 -0.04 2.09 2.01 2kc3A12 GLU 79 HB3 0.01 0.16 0.29 -0.04 1.99 2.41 2kc3A12 GLU 79 HG2 -0.02 0.04 0.03 -0.04 2.34 2.36 2kc3A12 GLU 79 HG3 -0.00 -0.11 -0.29 -0.04 2.34 1.89 2kc3A12 GLU 80 H -0.06 0.24 -0.42 -0.55 8.60 7.81 2kc3A12 GLU 80 HA -0.03 -0.01 0.36 -0.75 4.29 3.86 2kc3A12 GLU 80 HB2 -0.04 -0.08 0.07 -0.04 2.09 1.99 2kc3A12 GLU 80 HB3 -0.04 -0.04 0.10 -0.04 1.99 1.97 2kc3A12 GLU 80 HG2 -0.09 0.12 0.01 -0.04 2.34 2.33 2kc3A12 GLU 80 HG3 -0.07 -0.10 -0.20 -0.04 2.34 1.93 2kc3A12 GLN 81 H -0.15 0.40 -0.72 -0.55 8.47 7.46 2kc3A12 GLN 81 HA -0.09 0.01 0.82 -0.75 4.36 4.34 2kc3A12 GLN 81 HB2 -0.26 0.11 -0.37 -0.04 2.15 1.59 2kc3A12 GLN 81 HB3 -0.12 -0.15 -0.11 -0.04 2.02 1.60 2kc3A12 GLN 81 HG2 -0.12 -0.17 -0.25 -0.04 2.40 1.81 2kc3A12 GLN 81 HG3 -0.21 0.16 0.02 -0.04 2.39 2.31 2kc3A12 GLN 81 HE21 -0.07 -0.20 -0.09 -0.04 6.97 6.56 2kc3A12 GLN 81 HE22 -0.06 -0.08 0.01 -0.04 7.69 7.52 2kc3A12 LEU 82 H -0.12 -0.15 0.07 -0.55 8.37 7.63 2kc3A12 LEU 82 HA -0.04 0.32 0.90 -0.75 4.35 4.77 2kc3A12 LEU 82 HB2 -0.01 0.09 -0.03 -0.04 1.64 1.65 2kc3A12 LEU 82 HB3 0.02 -0.21 0.09 -0.04 1.64 1.51 2kc3A12 LEU 82 HG 0.10 0.17 -0.05 -0.04 1.64 1.83 2kc3A12 LEU 82 HD13 0.03 -0.09 -0.09 -0.04 0.93 0.74 2kc3A12 LEU 82 HD23 0.12 0.00 -0.21 -0.04 0.89 0.77 2kc3A12 THR 83 H -0.02 0.17 0.15 -0.55 8.28 8.04 2kc3A12 THR 83 HA -0.00 0.34 0.58 -0.75 4.39 4.56 2kc3A12 THR 83 HB 0.04 -0.15 -0.18 -0.04 4.32 3.99 2kc3A12 THR 83 HG23 0.11 0.12 -0.12 -0.04 1.22 1.28 2kc3A12 PRO 84 HA 0.01 0.01 0.31 -0.51 4.44 4.25 2kc3A12 PRO 84 HB2 0.02 0.08 0.28 -0.04 2.28 2.62 2kc3A12 PRO 84 HB3 0.02 0.02 0.17 -0.04 2.02 2.19 2kc3A12 PRO 84 HG2 0.03 0.04 0.10 -0.04 2.03 2.16 2kc3A12 PRO 84 HG3 0.04 0.12 0.15 -0.04 2.03 2.29 2kc3A12 PRO 84 HD2 0.04 0.15 0.17 -0.04 3.68 3.99 2kc3A12 PRO 84 HD3 0.02 0.20 0.30 -0.04 3.65 4.13 2kc3A12 VAL 85 H 0.01 0.68 -0.03 -0.55 8.24 8.36 2kc3A12 VAL 85 HA 0.01 0.09 0.31 -0.75 4.13 3.79 2kc3A12 VAL 85 HB 0.02 -0.35 0.02 -0.04 2.12 1.77 2kc3A12 VAL 85 HG13 0.02 0.08 0.11 -0.04 0.97 1.13 2kc3A12 VAL 85 HG23 0.03 0.05 -0.44 -0.04 0.95 0.54 2kc3A12 ALA 86 H 0.02 0.04 0.04 -0.55 8.40 7.95 2kc3A12 ALA 86 HA 0.01 -0.03 0.35 -0.75 4.34 3.92 2kc3A12 ALA 86 HB3 0.01 0.10 0.06 -0.04 1.41 1.53 2kc3A12 GLU 87 H 0.01 -0.16 -0.03 -0.55 8.60 7.87 2kc3A12 GLU 87 HA 0.01 0.20 0.45 -0.75 4.29 4.19 2kc3A12 GLU 87 HB2 0.01 0.27 0.15 -0.04 2.09 2.48 2kc3A12 GLU 87 HB3 0.01 -0.20 -0.25 -0.04 1.99 1.51 2kc3A12 GLU 87 HG2 0.01 -0.09 -0.14 -0.04 2.34 2.08 2kc3A12 GLU 87 HG3 0.01 0.07 -0.13 -0.04 2.34 2.24 2kc3A12 GLU 88 H 0.01 -0.12 0.16 -0.55 8.60 8.10 2kc3A12 GLU 88 HA 0.01 0.29 0.85 -0.75 4.29 4.69 2kc3A12 GLU 88 HB2 0.01 -0.01 0.02 -0.04 2.09 2.07 2kc3A12 GLU 88 HB3 0.01 0.08 0.06 -0.04 1.99 2.10 2kc3A12 GLU 88 HG2 0.01 0.17 -0.57 -0.04 2.34 1.91 2kc3A12 GLU 88 HG3 0.01 -0.01 -0.13 -0.04 2.34 2.16 2kc3A12 THR 89 H 0.01 -0.13 0.18 -0.55 8.28 7.80 2kc3A12 THR 89 HA 0.02 0.28 0.66 -0.75 4.39 4.59 2kc3A12 THR 89 HB 0.02 0.02 -0.02 -0.04 4.32 4.30 2kc3A12 THR 89 HG23 0.02 0.06 0.02 -0.04 1.22 1.29 2kc3A12 ARG 90 H 0.02 -0.07 0.05 -0.55 8.46 7.91 2kc3A12 ARG 90 HA 0.04 0.19 0.28 -0.75 4.34 4.10 2kc3A12 ARG 90 HB2 0.03 -0.03 0.07 -0.04 1.90 1.92 2kc3A12 ARG 90 HB3 0.02 -0.25 0.15 -0.04 1.80 1.68 2kc3A12 ARG 90 HG2 0.03 0.08 -0.44 -0.04 1.67 1.29 2kc3A12 ARG 90 HG3 0.05 0.13 -0.15 -0.04 1.67 1.67 2kc3A12 ARG 90 HD2 0.04 0.10 -0.07 -0.04 3.22 3.25 2kc3A12 ARG 90 HD3 0.02 -0.10 0.03 -0.04 3.22 3.14 2kc3A12 ALA 91 H 0.02 -0.07 -0.61 -0.55 8.40 7.19 2kc3A12 ALA 91 HA 0.01 0.10 0.27 -0.75 4.34 3.97 2kc3A12 ALA 91 HB3 0.01 0.03 -0.09 -0.04 1.41 1.32 2kc3A12 ARG 92 H 0.01 0.28 -0.41 -0.55 8.46 7.79 2kc3A12 ARG 92 HA 0.01 0.10 0.54 -0.75 4.34 4.24 2kc3A12 ARG 92 HB2 0.01 0.04 0.15 -0.04 1.90 2.07 2kc3A12 ARG 92 HB3 0.01 0.06 0.12 -0.04 1.80 1.95 2kc3A12 ARG 92 HG2 0.01 -0.05 0.04 -0.04 1.67 1.62 2kc3A12 ARG 92 HG3 0.01 0.02 0.04 -0.04 1.67 1.69 2kc3A12 ARG 92 HD2 0.01 0.01 0.01 -0.04 3.22 3.20 2kc3A12 ARG 92 HD3 0.01 -0.01 -0.08 -0.04 3.22 3.10 2kc3A12 LEU 93 H 0.02 0.41 -0.01 -0.55 8.37 8.24 2kc3A12 LEU 93 HA 0.01 0.02 0.40 -0.75 4.35 4.04 2kc3A12 LEU 93 HB2 0.04 -0.01 0.06 -0.04 1.64 1.69 2kc3A12 LEU 93 HB3 0.05 0.07 0.01 -0.04 1.64 1.73 2kc3A12 LEU 93 HG 0.03 -0.01 -0.01 -0.04 1.64 1.60 2kc3A12 LEU 93 HD13 0.03 -0.01 -0.20 -0.04 0.93 0.71 2kc3A12 LEU 93 HD23 0.05 0.01 -0.04 -0.04 0.89 0.88 2kc3A12 SER 94 H 0.01 0.36 -0.55 -0.55 8.46 7.73 2kc3A12 SER 94 HA -0.03 0.11 0.40 -0.75 4.49 4.22 2kc3A12 SER 94 HB2 0.02 0.04 0.01 -0.04 3.95 3.98 2kc3A12 SER 94 HB3 -0.00 0.09 0.02 -0.04 3.93 3.99 2kc3A12 LYS 95 H -0.01 0.30 -0.16 -0.55 8.42 7.99 2kc3A12 LYS 95 HA -0.03 0.14 0.56 -0.75 4.32 4.23 2kc3A12 LYS 95 HB2 -0.01 -0.01 0.08 -0.04 1.87 1.89 2kc3A12 LYS 95 HB3 -0.01 0.06 0.14 -0.04 1.79 1.93 2kc3A12 LYS 95 HG2 -0.01 0.18 0.13 -0.04 1.46 1.72 2kc3A12 LYS 95 HG3 -0.01 -0.05 -0.19 -0.04 1.46 1.17 2kc3A12 LYS 95 HD2 -0.00 0.04 0.06 -0.04 1.69 1.75 2kc3A12 LYS 95 HD3 0.00 -0.06 0.07 -0.04 1.68 1.65 2kc3A12 LYS 95 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 2kc3A12 LYS 95 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 2kc3A12 GLU 96 H -0.02 0.49 -0.11 -0.55 8.60 8.42 2kc3A12 GLU 96 HA -0.01 0.05 0.44 -0.75 4.29 4.01 2kc3A12 GLU 96 HB2 -0.01 0.00 0.13 -0.04 2.09 2.18 2kc3A12 GLU 96 HB3 -0.00 -0.02 0.00 -0.04 1.99 1.92 2kc3A12 GLU 96 HG2 -0.00 0.08 0.07 -0.04 2.34 2.44 2kc3A12 GLU 96 HG3 0.01 -0.08 -0.16 -0.04 2.34 2.07 2kc3A12 LEU 97 H -0.05 0.57 -0.14 -0.55 8.37 8.20 2kc3A12 LEU 97 HA -0.08 -0.03 0.43 -0.75 4.35 3.92 2kc3A12 LEU 97 HB2 -0.11 0.13 0.14 -0.04 1.64 1.75 2kc3A12 LEU 97 HB3 -0.21 0.13 0.05 -0.04 1.64 1.57 2kc3A12 LEU 97 HG -0.17 -0.14 -0.04 -0.04 1.64 1.25 2kc3A12 LEU 97 HD13 -0.52 0.03 -0.17 -0.04 0.93 0.23 2kc3A12 LEU 97 HD23 -0.28 0.00 -0.17 -0.04 0.89 0.39 2kc3A12 GLN 98 H -0.09 0.34 -0.33 -0.55 8.47 7.85 2kc3A12 GLN 98 HA -0.11 0.12 0.40 -0.75 4.36 4.01 2kc3A12 GLN 98 HB2 -0.06 0.13 0.23 -0.04 2.15 2.41 2kc3A12 GLN 98 HB3 -0.05 -0.04 -0.01 -0.04 2.02 1.87 2kc3A12 GLN 98 HG2 -0.10 0.10 0.15 -0.04 2.40 2.51 2kc3A12 GLN 98 HG3 -0.06 -0.05 0.13 -0.04 2.39 2.36 2kc3A12 GLN 98 HE21 -0.04 -0.05 0.13 -0.04 6.97 6.96 2kc3A12 GLN 98 HE22 -0.04 -0.04 0.09 -0.04 7.69 7.65 2kc3A12 ALA 99 H -0.05 0.33 -0.49 -0.55 8.40 7.65 2kc3A12 ALA 99 HA -0.03 0.07 0.57 -0.75 4.34 4.19 2kc3A12 ALA 99 HB3 -0.02 0.03 0.10 -0.04 1.41 1.48 2kc3A12 ALA 100 H -0.05 0.47 -0.10 -0.55 8.40 8.18 2kc3A12 ALA 100 HA -0.02 0.00 0.53 -0.75 4.34 4.10 2kc3A12 ALA 100 HB3 -0.03 0.05 0.07 -0.04 1.41 1.45 2kc3A12 GLN 101 H -0.09 0.74 -0.02 -0.55 8.47 8.56 2kc3A12 GLN 101 HA -0.10 -0.00 0.44 -0.75 4.36 3.94 2kc3A12 GLN 101 HB2 -0.13 0.23 0.13 -0.04 2.15 2.35 2kc3A12 GLN 101 HB3 -0.10 0.06 -0.05 -0.04 2.02 1.89 2kc3A12 GLN 101 HG2 -0.14 -0.10 0.03 -0.04 2.40 2.16 2kc3A12 GLN 101 HG3 -0.19 -0.01 0.00 -0.04 2.39 2.15 2kc3A12 GLN 101 HE21 -0.20 -0.00 -0.11 -0.04 6.97 6.62 2kc3A12 GLN 101 HE22 -0.15 0.08 -0.09 -0.04 7.69 7.49 2kc3A12 ALA 102 H -0.06 0.43 -0.22 -0.55 8.40 8.00 2kc3A12 ALA 102 HA -0.05 0.03 0.42 -0.75 4.34 3.98 2kc3A12 ALA 102 HB3 -0.04 0.07 0.11 -0.04 1.41 1.52 2kc3A12 ARG 103 H -0.04 0.34 -0.50 -0.55 8.46 7.71 2kc3A12 ARG 103 HA -0.02 0.03 0.49 -0.75 4.34 4.08 2kc3A12 ARG 103 HB2 -0.02 0.16 0.28 -0.04 1.90 2.28 2kc3A12 ARG 103 HB3 -0.00 -0.11 0.01 -0.04 1.80 1.65 2kc3A12 ARG 103 HG2 -0.01 -0.06 0.04 -0.04 1.67 1.60 2kc3A12 ARG 103 HG3 -0.01 0.17 0.06 -0.04 1.67 1.85 2kc3A12 ARG 103 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.17 2kc3A12 ARG 103 HD3 0.01 -0.07 -0.02 -0.04 3.22 3.10 2kc3A12 LEU 104 H -0.04 0.70 0.03 -0.55 8.37 8.51 2kc3A12 LEU 104 HA -0.05 -0.04 0.35 -0.75 4.35 3.86 2kc3A12 LEU 104 HB2 -0.05 0.06 0.01 -0.04 1.64 1.61 2kc3A12 LEU 104 HB3 -0.08 0.14 0.14 -0.04 1.64 1.80 2kc3A12 LEU 104 HG -0.14 -0.07 -0.14 -0.04 1.64 1.24 2kc3A12 LEU 104 HD13 -0.13 -0.00 0.03 -0.04 0.93 0.79 2kc3A12 LEU 104 HD23 -0.08 0.01 -0.06 -0.04 0.89 0.71 2kc3A12 GLY 105 H -0.07 0.51 -0.36 -0.55 8.43 7.96 2kc3A12 GLY 105 HA2 -0.11 0.00 0.44 -0.51 4.01 3.83 2kc3A12 GLY 105 HA3 -0.08 0.12 0.27 -0.51 4.01 3.81 2kc3A12 ALA 106 H -0.05 0.39 -0.30 -0.55 8.40 7.90 2kc3A12 ALA 106 HA -0.04 0.03 0.52 -0.75 4.34 4.10 2kc3A12 ALA 106 HB3 -0.02 0.02 0.17 -0.04 1.41 1.53 2kc3A12 ASP 107 H -0.03 0.85 0.07 -0.55 8.40 8.74 2kc3A12 ASP 107 HA 0.00 0.02 0.45 -0.75 4.63 4.35 2kc3A12 ASP 107 HB2 -0.00 0.03 0.10 -0.04 2.71 2.80 2kc3A12 ASP 107 HB3 0.03 0.01 0.11 -0.04 2.70 2.81 2kc3A12 MET 108 H -0.09 0.61 -0.10 -0.55 8.47 8.34 2kc3A12 MET 108 HA -0.12 -0.00 0.42 -0.75 4.52 4.07 2kc3A12 MET 108 HB2 -0.56 -0.09 0.09 -0.04 2.15 1.54 2kc3A12 MET 108 HB3 -0.26 0.29 0.20 -0.04 2.03 2.22 2kc3A12 MET 108 HG2 -0.15 0.19 0.12 -0.04 2.63 2.75 2kc3A12 MET 108 HG3 -0.21 -0.09 -0.29 -0.04 2.56 1.93 2kc3A12 MET 108 HE3 -0.43 -0.01 -0.03 -0.04 2.10 1.58 2kc3A12 GLU 109 H -0.08 0.46 -0.34 -0.55 8.60 8.09 2kc3A12 GLU 109 HA -0.07 -0.01 0.44 -0.75 4.29 3.90 2kc3A12 GLU 109 HB2 -0.06 0.24 0.21 -0.04 2.09 2.43 2kc3A12 GLU 109 HB3 -0.04 0.09 0.11 -0.04 1.99 2.10 2kc3A12 GLU 109 HG2 -0.03 -0.02 -0.02 -0.04 2.34 2.23 2kc3A12 GLU 109 HG3 -0.04 -0.09 0.12 -0.04 2.34 2.28 2kc3A12 ASP 110 H -0.03 0.39 -0.42 -0.55 8.40 7.79 2kc3A12 ASP 110 HA -0.01 0.03 0.50 -0.75 4.63 4.40 2kc3A12 ASP 110 HB2 0.01 0.17 0.20 -0.04 2.71 3.04 2kc3A12 ASP 110 HB3 0.01 -0.10 0.04 -0.04 2.70 2.60 2kc3A12 VAL 111 H 0.00 0.44 -0.23 -0.55 8.24 7.90 2kc3A12 VAL 111 HA 0.05 0.01 0.40 -0.75 4.13 3.83 2kc3A12 VAL 111 HB 0.04 0.17 0.20 -0.04 2.12 2.49 2kc3A12 VAL 111 HG13 0.14 -0.02 -0.13 -0.04 0.97 0.91 2kc3A12 VAL 111 HG23 0.11 0.03 0.00 -0.04 0.95 1.04 2kc3A12 CYS 112 H -0.00 0.42 -0.09 -0.55 8.50 8.28 2kc3A12 CYS 112 HA 0.04 -0.01 0.35 -0.75 4.58 4.20 2kc3A12 CYS 112 HB2 -0.02 0.12 0.05 -0.04 2.97 3.09 2kc3A12 CYS 112 HB3 -0.01 -0.01 0.08 -0.04 2.97 3.00 2kc3A12 GLY 113 H -0.00 0.34 -0.40 -0.55 8.43 7.82 2kc3A12 GLY 113 HA2 0.00 0.03 0.43 -0.51 4.01 3.96 2kc3A12 GLY 113 HA3 -0.01 0.11 0.29 -0.51 4.01 3.89 2kc3A12 ARG 114 H 0.01 0.65 -0.15 -0.55 8.46 8.42 2kc3A12 ARG 114 HA -0.02 -0.01 0.45 -0.75 4.34 4.01 2kc3A12 ARG 114 HB2 -0.02 0.18 0.14 -0.04 1.90 2.16 2kc3A12 ARG 114 HB3 0.03 0.07 0.15 -0.04 1.80 2.00 2kc3A12 ARG 114 HG2 -0.04 -0.02 -0.10 -0.04 1.67 1.47 2kc3A12 ARG 114 HG3 -0.11 -0.10 0.05 -0.04 1.67 1.46 2kc3A12 ARG 114 HD2 -0.02 0.04 -0.17 -0.04 3.22 3.03 2kc3A12 ARG 114 HD3 -0.43 -0.09 -0.09 -0.04 3.22 2.58 2kc3A12 LEU 115 H 0.09 0.61 -0.08 -0.55 8.37 8.45 2kc3A12 LEU 115 HA 0.51 0.02 0.40 -0.75 4.35 4.52 2kc3A12 LEU 115 HB2 0.11 0.08 0.12 -0.04 1.64 1.91 2kc3A12 LEU 115 HB3 0.22 -0.03 0.02 -0.04 1.64 1.81 2kc3A12 LEU 115 HG 0.11 0.26 -0.00 -0.04 1.64 1.96 2kc3A12 LEU 115 HD13 0.15 -0.03 -0.08 -0.04 0.93 0.93 2kc3A12 LEU 115 HD23 0.11 -0.01 -0.02 -0.04 0.89 0.93 2kc3A12 VAL 116 H 0.06 0.45 -0.18 -0.55 8.24 8.02 2kc3A12 VAL 116 HA -0.05 0.10 0.47 -0.75 4.13 3.90 2kc3A12 VAL 116 HB -0.00 -0.03 0.12 -0.04 2.12 2.16 2kc3A12 VAL 116 HG13 0.00 0.03 0.06 -0.04 0.97 1.03 2kc3A12 VAL 116 HG23 -0.02 -0.01 0.03 -0.04 0.95 0.90 2kc3A12 GLN 117 H 0.04 0.31 -0.49 -0.55 8.47 7.78 2kc3A12 GLN 117 HA -0.01 0.05 0.54 -0.75 4.36 4.19 2kc3A12 GLN 117 HB2 -0.00 0.17 0.14 -0.04 2.15 2.41 2kc3A12 GLN 117 HB3 0.02 0.03 0.29 -0.04 2.02 2.32 2kc3A12 GLN 117 HG2 0.01 -0.06 -0.20 -0.04 2.40 2.10 2kc3A12 GLN 117 HG3 -0.01 -0.01 0.01 -0.04 2.39 2.34 2kc3A12 GLN 117 HE21 -0.00 -0.03 -0.07 -0.04 6.97 6.82 2kc3A12 GLN 117 HE22 -0.08 -0.01 -0.03 -0.04 7.69 7.52 2kc3A12 TYR 118 H 0.21 0.74 0.15 -0.55 8.29 8.84 2kc3A12 TYR 118 HA -0.00 -0.00 0.39 -0.75 4.56 4.19 2kc3A12 TYR 118 HB2 0.02 -0.09 0.12 -0.04 3.06 3.06 2kc3A12 TYR 118 HB3 -0.01 0.08 0.16 -0.04 2.98 3.17 2kc3A12 TYR 118 HD2 0.01 0.04 0.09 -0.04 7.15 7.24 2kc3A12 TYR 118 HE2 0.03 -0.07 0.01 -0.04 6.85 6.77 2kc3A12 ARG 119 H -0.43 0.31 -0.60 -0.55 8.46 7.18 2kc3A12 ARG 119 HA -0.64 -0.02 0.44 -0.75 4.34 3.37 2kc3A12 ARG 119 HB2 -0.53 -0.01 0.07 -0.04 1.90 1.39 2kc3A12 ARG 119 HB3 -0.26 0.03 0.17 -0.04 1.80 1.69 2kc3A12 ARG 119 HG2 -0.15 -0.13 -0.48 -0.04 1.67 0.86 2kc3A12 ARG 119 HG3 -0.16 0.03 -0.29 -0.04 1.67 1.21 2kc3A12 ARG 119 HD2 -0.07 0.19 -0.18 -0.04 3.22 3.12 2kc3A12 ARG 119 HD3 -0.09 -0.11 -0.00 -0.04 3.22 2.98 2kc3A12 GLY 120 H -0.13 0.51 -0.10 -0.55 8.43 8.16 2kc3A12 GLY 120 HA2 -0.06 0.03 0.38 -0.51 4.01 3.85 2kc3A12 GLY 120 HA3 -0.05 0.11 0.36 -0.51 4.01 3.91 2kc3A12 GLU 121 H -0.05 0.40 -0.33 -0.55 8.60 8.07 2kc3A12 GLU 121 HA -0.01 0.07 0.45 -0.75 4.29 4.05 2kc3A12 GLU 121 HB2 0.02 -0.06 0.02 -0.04 2.09 2.03 2kc3A12 GLU 121 HB3 0.01 0.02 0.06 -0.04 1.99 2.04 2kc3A12 GLU 121 HG2 0.01 0.08 0.08 -0.04 2.34 2.46 2kc3A12 GLU 121 HG3 0.04 0.00 -0.05 -0.04 2.34 2.29 2kc3A12 VAL 122 H -0.07 0.38 -0.32 -0.55 8.24 7.68 2kc3A12 VAL 122 HA 0.01 -0.08 0.49 -0.75 4.13 3.79 2kc3A12 VAL 122 HB -0.14 0.20 0.30 -0.04 2.12 2.44 2kc3A12 VAL 122 HG13 -0.00 -0.03 -0.13 -0.04 0.97 0.76 2kc3A12 VAL 122 HG23 0.06 -0.06 0.04 -0.04 0.95 0.95 2kc3A12 GLN 123 H -0.06 0.74 0.04 -0.55 8.47 8.64 2kc3A12 GLN 123 HA -0.02 0.04 0.41 -0.75 4.36 4.03 2kc3A12 GLN 123 HB2 -0.02 -0.03 0.12 -0.04 2.15 2.18 2kc3A12 GLN 123 HB3 -0.05 0.05 0.12 -0.04 2.02 2.10 2kc3A12 GLN 123 HG2 -0.04 -0.02 0.02 -0.04 2.40 2.32 2kc3A12 GLN 123 HG3 -0.03 0.20 0.02 -0.04 2.39 2.53 2kc3A12 GLN 123 HE21 -0.02 0.04 0.01 -0.04 6.97 6.96 2kc3A12 GLN 123 HE22 -0.01 -0.04 -0.01 -0.04 7.69 7.58 2kc3A12 ALA 124 H -0.02 0.22 -0.68 -0.55 8.40 7.37 2kc3A12 ALA 124 HA -0.01 0.09 0.58 -0.75 4.34 4.24 2kc3A12 ALA 124 HB3 -0.01 0.00 0.10 -0.04 1.41 1.47 2kc3A12 MET 125 H -0.00 0.38 -0.30 -0.55 8.47 7.99 2kc3A12 MET 125 HA 0.01 0.05 0.46 -0.75 4.52 4.28 2kc3A12 MET 125 HB2 0.01 0.21 0.18 -0.04 2.15 2.51 2kc3A12 MET 125 HB3 0.01 -0.22 0.17 -0.04 2.03 1.95 2kc3A12 MET 125 HG2 0.01 0.05 0.10 -0.04 2.63 2.76 2kc3A12 MET 125 HG3 0.01 0.11 0.21 -0.04 2.56 2.85 2kc3A12 MET 125 HE3 0.04 -0.04 0.03 -0.04 2.10 2.09 2kc3A12 LEU 126 H -0.00 0.27 -0.74 -0.55 8.37 7.35 2kc3A12 LEU 126 HA 0.00 0.11 0.31 -0.75 4.35 4.02 2kc3A12 LEU 126 HB2 0.00 0.02 0.35 -0.04 1.64 1.97 2kc3A12 LEU 126 HB3 0.00 -0.03 0.05 -0.04 1.64 1.62 2kc3A12 LEU 126 HG 0.00 0.28 -0.39 -0.04 1.64 1.49 2kc3A12 LEU 126 HD13 0.00 -0.03 -0.01 -0.04 0.93 0.85 2kc3A12 LEU 126 HD23 -0.00 -0.00 0.02 -0.04 0.89 0.86 2kc3A12 GLY 127 H 0.01 0.60 0.34 -0.55 8.43 8.82 2kc3A12 GLY 127 HA2 0.01 0.09 0.42 -0.51 4.01 4.02 2kc3A12 GLY 127 HA3 0.01 -0.02 0.27 -0.51 4.01 3.75 2kc3A12 GLN 128 H 0.01 0.09 -0.59 -0.55 8.47 7.43 2kc3A12 GLN 128 HA 0.02 -0.08 0.31 -0.75 4.36 3.85 2kc3A12 GLN 128 HB2 0.01 0.19 -0.19 -0.04 2.15 2.12 2kc3A12 GLN 128 HB3 0.02 -0.13 0.01 -0.04 2.02 1.89 2kc3A12 GLN 128 HG2 0.01 -0.08 -0.18 -0.04 2.40 2.10 2kc3A12 GLN 128 HG3 0.01 -0.01 -0.14 -0.04 2.39 2.20 2kc3A12 GLN 128 HE21 0.01 -0.09 -0.08 -0.04 6.97 6.76 2kc3A12 GLN 128 HE22 0.01 0.00 -0.04 -0.04 7.69 7.61 2kc3A12 SER 129 H 0.02 0.10 0.03 -0.55 8.46 8.07 2kc3A12 SER 129 HA 0.01 0.20 0.32 -0.75 4.49 4.28 2kc3A12 SER 129 HB2 0.01 0.14 0.14 -0.04 3.95 4.21 2kc3A12 SER 129 HB3 0.02 0.00 0.18 -0.04 3.93 4.09 2kc3A12 THR 130 H 0.03 -0.01 -0.45 -0.55 8.28 7.30 2kc3A12 THR 130 HA 0.04 0.04 0.25 -0.75 4.39 3.96 2kc3A12 THR 130 HB 0.02 0.09 0.32 -0.04 4.32 4.70 2kc3A12 THR 130 HG23 0.02 -0.02 0.05 -0.04 1.22 1.24 2kc3A12 GLU 131 H 0.02 0.08 -0.88 -0.55 8.60 7.28 2kc3A12 GLU 131 HA 0.01 0.26 0.75 -0.75 4.29 4.55 2kc3A12 GLU 131 HB2 0.01 0.14 0.03 -0.04 2.09 2.23 2kc3A12 GLU 131 HB3 0.01 -0.07 0.11 -0.04 1.99 2.01 2kc3A12 GLU 131 HG2 0.01 -0.04 -0.31 -0.04 2.34 1.95 2kc3A12 GLU 131 HG3 0.00 0.04 -0.02 -0.04 2.34 2.32 2kc3A12 GLU 132 H 0.02 0.15 0.07 -0.55 8.60 8.29 2kc3A12 GLU 132 HA 0.02 0.13 0.37 -0.75 4.29 4.05 2kc3A12 GLU 132 HB2 0.03 0.10 0.02 -0.04 2.09 2.20 2kc3A12 GLU 132 HB3 0.02 0.08 0.13 -0.04 1.99 2.19 2kc3A12 GLU 132 HG2 0.02 -0.08 0.12 -0.04 2.34 2.36 2kc3A12 GLU 132 HG3 0.04 -0.10 0.01 -0.04 2.34 2.24 2kc3A12 LEU 133 H 0.05 -0.03 -0.49 -0.55 8.37 7.35 2kc3A12 LEU 133 HA 0.09 0.12 0.51 -0.75 4.35 4.32 2kc3A12 LEU 133 HB2 0.20 0.12 0.05 -0.04 1.64 1.97 2kc3A12 LEU 133 HB3 0.08 -0.11 0.01 -0.04 1.64 1.59 2kc3A12 LEU 133 HG 0.08 0.12 -0.34 -0.04 1.64 1.47 2kc3A12 LEU 133 HD13 0.26 0.02 -0.17 -0.04 0.93 0.99 2kc3A12 LEU 133 HD23 0.07 -0.05 -0.05 -0.04 0.89 0.81 2kc3A12 ARG 134 H 0.03 0.10 -0.54 -0.55 8.46 7.50 2kc3A12 ARG 134 HA -0.01 0.10 0.59 -0.75 4.34 4.26 2kc3A12 ARG 134 HB2 0.01 0.07 0.42 -0.04 1.90 2.37 2kc3A12 ARG 134 HB3 -0.01 -0.06 0.05 -0.04 1.80 1.75 2kc3A12 ARG 134 HG2 -0.00 -0.03 0.16 -0.04 1.67 1.76 2kc3A12 ARG 134 HG3 0.03 0.04 0.15 -0.04 1.67 1.84 2kc3A12 ARG 134 HD2 0.00 -0.06 0.09 -0.04 3.22 3.21 2kc3A12 ARG 134 HD3 -0.01 -0.08 0.09 -0.04 3.22 3.17 2kc3A12 VAL 135 H 0.01 0.76 0.04 -0.55 8.24 8.50 2kc3A12 VAL 135 HA -0.01 0.10 0.47 -0.75 4.13 3.93 2kc3A12 VAL 135 HB -0.00 -0.00 0.04 -0.04 2.12 2.12 2kc3A12 VAL 135 HG13 0.01 0.01 -0.03 -0.04 0.97 0.91 2kc3A12 VAL 135 HG23 -0.01 -0.00 0.01 -0.04 0.95 0.91 2kc3A12 ARG 136 H 0.01 0.31 -0.29 -0.55 8.46 7.94 2kc3A12 ARG 136 HA 0.00 0.08 0.53 -0.75 4.34 4.20 2kc3A12 ARG 136 HB2 0.05 0.02 0.22 -0.04 1.90 2.16 2kc3A12 ARG 136 HB3 0.09 -0.03 0.02 -0.04 1.80 1.85 2kc3A12 ARG 136 HG2 0.03 -0.04 0.04 -0.04 1.67 1.66 2kc3A12 ARG 136 HG3 0.03 0.13 0.14 -0.04 1.67 1.93 2kc3A12 ARG 136 HD2 0.06 -0.01 -0.05 -0.04 3.22 3.18 2kc3A12 ARG 136 HD3 0.08 -0.02 0.00 -0.04 3.22 3.24 2kc3A12 LEU 137 H -0.04 0.43 -0.05 -0.55 8.37 8.16 2kc3A12 LEU 137 HA -0.16 -0.04 0.35 -0.75 4.35 3.75 2kc3A12 LEU 137 HB2 -0.40 0.23 0.23 -0.04 1.64 1.65 2kc3A12 LEU 137 HB3 -0.27 0.07 0.07 -0.04 1.64 1.47 2kc3A12 LEU 137 HG -2.30 -0.02 0.02 -0.04 1.64 -0.70 2kc3A12 LEU 137 HD13 -0.51 0.02 -0.05 -0.04 0.93 0.35 2kc3A12 LEU 137 HD23 -0.30 -0.02 -0.03 -0.04 0.89 0.50 2kc3A12 ALA 138 H -0.07 0.35 -0.47 -0.55 8.40 7.67 2kc3A12 ALA 138 HA -0.05 0.05 0.37 -0.75 4.34 3.95 2kc3A12 ALA 138 HB3 -0.04 0.03 0.10 -0.04 1.41 1.46 2kc3A12 SER 139 H -0.02 0.32 -0.35 -0.55 8.46 7.86 2kc3A12 SER 139 HA -0.02 0.05 0.55 -0.75 4.49 4.32 2kc3A12 SER 139 HB2 -0.03 0.22 0.32 -0.04 3.95 4.42 2kc3A12 SER 139 HB3 -0.07 -0.06 0.04 -0.04 3.93 3.81 2kc3A12 HIS 140 H 0.04 0.75 0.14 -0.55 8.41 8.79 2kc3A12 HIS 140 HA -0.00 0.01 0.38 -0.75 4.63 4.26 2kc3A12 HIS 140 HB2 -0.03 0.11 0.05 -0.04 3.26 3.35 2kc3A12 HIS 140 HB3 -0.02 0.01 -0.02 -0.04 3.20 3.13 2kc3A12 HIS 140 HD2 0.01 -0.03 0.02 -0.04 6.97 6.93 2kc3A12 HIS 140 HE1 0.02 0.00 -0.01 -0.04 7.75 7.71 2kc3A12 LEU 141 H 0.05 0.61 -0.08 -0.55 8.37 8.40 2kc3A12 LEU 141 HA 0.05 -0.03 0.38 -0.75 4.35 3.99 2kc3A12 LEU 141 HB2 -0.05 0.12 0.12 -0.04 1.64 1.79 2kc3A12 LEU 141 HB3 -0.01 0.08 -0.04 -0.04 1.64 1.63 2kc3A12 LEU 141 HG 0.05 -0.06 -0.06 -0.04 1.64 1.53 2kc3A12 LEU 141 HD13 0.04 -0.03 0.00 -0.04 0.93 0.90 2kc3A12 LEU 141 HD23 -0.00 0.01 -0.14 -0.04 0.89 0.72 2kc3A12 ARG 142 H 0.02 0.32 -0.60 -0.55 8.46 7.66 2kc3A12 ARG 142 HA 0.03 -0.02 0.41 -0.75 4.34 4.01 2kc3A12 ARG 142 HB2 0.01 0.24 0.41 -0.04 1.90 2.52 2kc3A12 ARG 142 HB3 0.01 -0.11 0.03 -0.04 1.80 1.69 2kc3A12 ARG 142 HG2 0.01 -0.09 0.11 -0.04 1.67 1.66 2kc3A12 ARG 142 HG3 -0.01 0.10 0.10 -0.04 1.67 1.82 2kc3A12 ARG 142 HD2 0.00 -0.02 0.02 -0.04 3.22 3.18 2kc3A12 ARG 142 HD3 0.01 -0.07 0.04 -0.04 3.22 3.16 2kc3A12 LYS 143 H 0.04 0.57 -0.15 -0.55 8.42 8.33 2kc3A12 LYS 143 HA 0.04 0.00 0.50 -0.75 4.32 4.11 2kc3A12 LYS 143 HB2 0.07 0.13 0.11 -0.04 1.87 2.14 2kc3A12 LYS 143 HB3 0.04 -0.07 0.09 -0.04 1.79 1.81 2kc3A12 LYS 143 HG2 -0.00 -0.06 0.03 -0.04 1.46 1.39 2kc3A12 LYS 143 HG3 0.01 0.07 0.09 -0.04 1.46 1.59 2kc3A12 LYS 143 HD2 -0.05 0.09 -0.23 -0.04 1.69 1.45 2kc3A12 LYS 143 HD3 0.02 -0.01 0.06 -0.04 1.68 1.72 2kc3A12 LYS 143 HE2 -0.05 -0.01 -0.03 -0.04 2.99 2.86 2kc3A12 LYS 143 HE3 -0.17 -0.04 -0.08 -0.04 2.99 2.66 2kc3A12 LEU 144 H 0.07 0.41 -0.23 -0.55 8.37 8.07 2kc3A12 LEU 144 HA 0.06 0.01 0.48 -0.75 4.35 4.15 2kc3A12 LEU 144 HB2 0.07 0.14 0.18 -0.04 1.64 1.98 2kc3A12 LEU 144 HB3 0.07 -0.03 -0.02 -0.04 1.64 1.62 2kc3A12 LEU 144 HG 0.08 0.07 -0.03 -0.04 1.64 1.71 2kc3A12 LEU 144 HD13 0.03 -0.03 -0.27 -0.04 0.93 0.62 2kc3A12 LEU 144 HD23 0.04 0.01 0.01 -0.04 0.89 0.90 2kc3A12 ARG 145 H 0.08 0.59 -0.15 -0.55 8.46 8.42 2kc3A12 ARG 145 HA 0.15 0.04 0.50 -0.75 4.34 4.27 2kc3A12 ARG 145 HB2 0.08 0.12 0.11 -0.04 1.90 2.17 2kc3A12 ARG 145 HB3 0.12 -0.05 0.01 -0.04 1.80 1.85 2kc3A12 ARG 145 HG2 0.13 -0.08 -0.10 -0.04 1.67 1.58 2kc3A12 ARG 145 HG3 0.08 0.21 -0.04 -0.04 1.67 1.88 2kc3A12 ARG 145 HD2 0.10 -0.07 -0.11 -0.04 3.22 3.10 2kc3A12 ARG 145 HD3 0.09 0.06 -0.19 -0.04 3.22 3.14 2kc3A12 LYS 146 H 0.08 0.46 -0.17 -0.55 8.42 8.22 2kc3A12 LYS 146 HA 0.09 0.06 0.50 -0.75 4.32 4.23 2kc3A12 LYS 146 HB2 0.05 0.07 0.13 -0.04 1.87 2.08 2kc3A12 LYS 146 HB3 0.05 0.02 0.25 -0.04 1.79 2.07 2kc3A12 LYS 146 HG2 0.05 -0.03 -0.30 -0.04 1.46 1.14 2kc3A12 LYS 146 HG3 0.04 -0.02 0.01 -0.04 1.46 1.45 2kc3A12 LYS 146 HD2 0.03 0.03 0.01 -0.04 1.69 1.71 2kc3A12 LYS 146 HD3 0.03 -0.02 -0.03 -0.04 1.68 1.62 2kc3A12 LYS 146 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.94 2kc3A12 LYS 146 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.94 2kc3A12 ARG 147 H 0.07 0.62 0.05 -0.55 8.46 8.65 2kc3A12 ARG 147 HA 0.06 0.03 0.42 -0.75 4.34 4.10 2kc3A12 ARG 147 HB2 0.04 0.00 0.13 -0.04 1.90 2.04 2kc3A12 ARG 147 HB3 0.05 0.17 0.20 -0.04 1.80 2.18 2kc3A12 ARG 147 HG2 0.04 -0.00 -0.23 -0.04 1.67 1.44 2kc3A12 ARG 147 HG3 0.04 -0.07 -0.05 -0.04 1.67 1.55 2kc3A12 ARG 147 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.19 2kc3A12 ARG 147 HD3 0.03 0.04 -0.01 -0.04 3.22 3.24 2kc3A12 LEU 148 H 0.09 0.42 -0.27 -0.55 8.37 8.06 2kc3A12 LEU 148 HA 0.05 -0.02 0.35 -0.75 4.35 3.97 2kc3A12 LEU 148 HB2 0.07 0.10 0.13 -0.04 1.64 1.90 2kc3A12 LEU 148 HB3 0.13 0.09 0.10 -0.04 1.64 1.91 2kc3A12 LEU 148 HG -0.01 -0.06 0.08 -0.04 1.64 1.61 2kc3A12 LEU 148 HD13 0.09 -0.03 -0.21 -0.04 0.93 0.74 2kc3A12 LEU 148 HD23 0.02 -0.01 -0.20 -0.04 0.89 0.66 2kc3A12 LEU 149 H 0.19 0.36 -0.58 -0.55 8.37 7.79 2kc3A12 LEU 149 HA 0.65 -0.01 0.47 -0.75 4.35 4.71 2kc3A12 LEU 149 HB2 0.42 0.08 0.18 -0.04 1.64 2.28 2kc3A12 LEU 149 HB3 0.20 0.22 0.25 -0.04 1.64 2.28 2kc3A12 LEU 149 HG 0.26 -0.10 -0.06 -0.04 1.64 1.69 2kc3A12 LEU 149 HD13 -0.04 -0.01 0.03 -0.04 0.93 0.88 2kc3A12 LEU 149 HD23 0.07 0.00 -0.03 -0.04 0.89 0.90 2kc3A12 ARG 150 H 0.14 0.49 -0.12 -0.55 8.46 8.42 2kc3A12 ARG 150 HA 0.13 0.04 0.52 -0.75 4.34 4.27 2kc3A12 ARG 150 HB2 0.07 -0.04 0.10 -0.04 1.90 1.99 2kc3A12 ARG 150 HB3 0.08 0.13 0.18 -0.04 1.80 2.14 2kc3A12 ARG 150 HG2 0.06 0.19 0.07 -0.04 1.67 1.96 2kc3A12 ARG 150 HG3 0.06 -0.07 -0.32 -0.04 1.67 1.29 2kc3A12 ARG 150 HD2 0.04 -0.02 -0.01 -0.04 3.22 3.19 2kc3A12 ARG 150 HD3 0.05 -0.02 0.03 -0.04 3.22 3.24 2kc3A12 ASP 151 H 0.09 0.61 -0.10 -0.55 8.40 8.46 2kc3A12 ASP 151 HA 0.05 0.06 0.55 -0.75 4.63 4.54 2kc3A12 ASP 151 HB2 0.02 0.05 0.03 -0.04 2.71 2.78 2kc3A12 ASP 151 HB3 0.01 -0.04 0.08 -0.04 2.70 2.71 2kc3A12 ALA 152 H 0.10 0.58 -0.14 -0.55 8.40 8.40 2kc3A12 ALA 152 HA 0.00 0.03 0.47 -0.75 4.34 4.08 2kc3A12 ALA 152 HB3 -0.19 0.02 0.13 -0.04 1.41 1.32 2kc3A12 ASP 153 H 0.31 0.51 -0.14 -0.55 8.40 8.53 2kc3A12 ASP 153 HA 0.33 0.05 0.48 -0.75 4.63 4.73 2kc3A12 ASP 153 HB2 0.19 0.13 0.18 -0.04 2.71 3.18 2kc3A12 ASP 153 HB3 0.15 -0.04 0.02 -0.04 2.70 2.79 2kc3A12 ASP 154 H 0.13 0.41 -0.26 -0.55 8.40 8.12 2kc3A12 ASP 154 HA 0.08 0.02 0.46 -0.75 4.63 4.44 2kc3A12 ASP 154 HB2 0.07 0.16 0.19 -0.04 2.71 3.09 2kc3A12 ASP 154 HB3 0.05 0.06 0.15 -0.04 2.70 2.91 2kc3A12 LEU 155 H 0.07 0.50 -0.32 -0.55 8.37 8.07 2kc3A12 LEU 155 HA -0.02 -0.01 0.45 -0.75 4.35 4.01 2kc3A12 LEU 155 HB2 -0.03 0.01 -0.02 -0.04 1.64 1.55 2kc3A12 LEU 155 HB3 0.01 0.15 0.13 -0.04 1.64 1.89 2kc3A12 LEU 155 HG -0.19 -0.02 -0.24 -0.04 1.64 1.15 2kc3A12 LEU 155 HD13 -0.16 -0.04 0.01 -0.04 0.93 0.69 2kc3A12 LEU 155 HD23 -0.11 0.02 -0.07 -0.04 0.89 0.69 2kc3A12 GLN 156 H 0.15 0.30 -0.53 -0.55 8.47 7.85 2kc3A12 GLN 156 HA 0.29 0.03 0.42 -0.75 4.36 4.34 2kc3A12 GLN 156 HB2 0.26 0.20 0.17 -0.04 2.15 2.74 2kc3A12 GLN 156 HB3 0.43 -0.06 0.03 -0.04 2.02 2.37 2kc3A12 GLN 156 HG2 0.44 -0.03 0.03 -0.04 2.40 2.81 2kc3A12 GLN 156 HG3 0.37 0.07 0.13 -0.04 2.39 2.91 2kc3A12 GLN 156 HE21 0.62 0.02 -0.09 -0.04 6.97 7.48 2kc3A12 GLN 156 HE22 0.40 -0.03 -0.01 -0.04 7.69 8.01 2kc3A12 LYS 157 H 0.13 0.38 -0.14 -0.55 8.42 8.23 2kc3A12 LYS 157 HA 0.14 0.06 0.42 -0.75 4.32 4.18 2kc3A12 LYS 157 HB2 0.08 0.11 0.14 -0.04 1.87 2.15 2kc3A12 LYS 157 HB3 0.08 -0.03 0.03 -0.04 1.79 1.83 2kc3A12 LYS 157 HG2 0.08 -0.02 0.03 -0.04 1.46 1.51 2kc3A12 LYS 157 HG3 0.12 -0.01 0.07 -0.04 1.46 1.59 2kc3A12 LYS 157 HD2 0.10 0.17 0.10 -0.04 1.69 2.02 2kc3A12 LYS 157 HD3 0.07 -0.04 0.04 -0.04 1.68 1.71 2kc3A12 LYS 157 HE2 0.08 -0.02 -0.01 -0.04 2.99 2.99 2kc3A12 LYS 157 HE3 0.09 -0.01 -0.12 -0.04 2.99 2.90 2kc3A12 ARG 158 H 0.05 0.41 -0.19 -0.55 8.46 8.18 2kc3A12 ARG 158 HA 0.05 0.01 0.41 -0.75 4.34 4.06 2kc3A12 ARG 158 HB2 -0.04 0.08 0.15 -0.04 1.90 2.04 2kc3A12 ARG 158 HB3 -0.03 0.01 0.06 -0.04 1.80 1.79 2kc3A12 ARG 158 HG2 0.02 0.26 0.12 -0.04 1.67 2.03 2kc3A12 ARG 158 HG3 -0.02 0.01 -0.17 -0.04 1.67 1.45 2kc3A12 ARG 158 HD2 0.01 -0.01 -0.09 -0.04 3.22 3.10 2kc3A12 ARG 158 HD3 0.00 -0.02 0.01 -0.04 3.22 3.17 2kc3A12 LEU 159 H -0.04 0.56 -0.08 -0.55 8.37 8.26 2kc3A12 LEU 159 HA 0.08 0.07 0.37 -0.75 4.35 4.11 2kc3A12 LEU 159 HB2 -0.37 0.15 0.14 -0.04 1.64 1.52 2kc3A12 LEU 159 HB3 -0.41 -0.03 -0.02 -0.04 1.64 1.14 2kc3A12 LEU 159 HG -0.27 -0.02 0.05 -0.04 1.64 1.36 2kc3A12 LEU 159 HD13 -0.68 -0.02 -0.05 -0.04 0.93 0.15 2kc3A12 LEU 159 HD23 -0.21 0.01 -0.03 -0.04 0.89 0.61 2kc3A12 ALA 160 H 0.15 0.31 -0.59 -0.55 8.40 7.73 2kc3A12 ALA 160 HA 0.31 0.04 0.45 -0.75 4.34 4.39 2kc3A12 ALA 160 HB3 0.22 0.01 0.10 -0.04 1.41 1.69 2kc3A12 VAL 161 H 0.13 0.57 -0.01 -0.55 8.24 8.37 2kc3A12 VAL 161 HA 0.09 0.07 0.63 -0.75 4.13 4.17 2kc3A12 VAL 161 HB 0.09 0.06 0.08 -0.04 2.12 2.31 2kc3A12 VAL 161 HG13 0.06 -0.05 0.07 -0.04 0.97 1.01 2kc3A12 VAL 161 HG23 0.08 0.05 0.03 -0.04 0.95 1.07 2kc3A12 TYR 162 H 0.19 0.48 -0.20 -0.55 8.29 8.21 2kc3A12 TYR 162 HA 0.00 0.14 0.64 -0.75 4.56 4.59 2kc3A12 TYR 162 HB2 -0.02 -0.13 0.05 -0.04 3.06 2.92 2kc3A12 TYR 162 HB3 -0.03 -0.02 0.11 -0.04 2.98 3.00 2kc3A12 TYR 162 HD2 -0.04 -0.05 -0.05 -0.04 7.15 6.97 2kc3A12 TYR 162 HE2 -0.05 -0.08 -0.02 -0.04 6.85 6.65 2kc3A12 GLN 163 H 0.07 0.23 -0.59 -0.55 8.47 7.64 2kc3A12 GLN 163 HA -0.28 0.14 0.41 -0.75 4.36 3.88 2kc3A12 GLN 163 HB2 0.03 -0.05 0.07 -0.04 2.15 2.16 2kc3A12 GLN 163 HB3 0.14 0.16 0.11 -0.04 2.02 2.40 2kc3A12 GLN 163 HG2 0.20 -0.04 0.01 -0.04 2.40 2.53 2kc3A12 GLN 163 HG3 0.09 0.13 -0.01 -0.04 2.39 2.57 2kc3A12 GLN 163 HE21 0.04 -0.05 -0.30 -0.04 6.97 6.62 2kc3A12 GLN 163 HE22 0.04 -0.08 -0.20 -0.04 7.69 7.41 2kc3A12 ALA 164 H -0.02 0.19 -0.58 -0.55 8.40 7.45 2kc3A12 ALA 164 HA -0.01 0.12 0.38 -0.75 4.34 4.07 2kc3A12 ALA 164 HB3 0.01 -0.02 0.13 -0.04 1.41 1.49 2kc3A12 GLY 165 H -0.05 0.23 -0.26 -0.55 8.43 7.80 2kc3A12 GLY 165 HA2 -0.07 -0.24 0.15 -0.51 4.01 3.34 2kc3A12 GLY 165 HA3 -0.09 0.29 0.38 -0.51 4.01 4.09 2kc3A12 ALA 166 H -0.02 0.13 -0.76 -0.55 8.40 7.21 2kc3A12 ALA 166 HA 0.00 0.05 0.30 -0.75 4.34 3.93 2kc3A12 ALA 166 HB3 -0.00 -0.03 -0.06 -0.04 1.41 1.28 2kc3A12 ARG 167 H -0.01 0.27 0.03 -0.55 8.46 8.19 2kc3A12 ARG 167 HA -0.01 0.18 0.29 -0.75 4.34 4.04 2kc3A12 ARG 167 HB2 -0.00 0.28 0.32 -0.04 1.90 2.45 2kc3A12 ARG 167 HB3 -0.00 -0.20 -0.20 -0.04 1.80 1.36 2kc3A12 ARG 167 HG2 -0.00 -0.09 -0.10 -0.04 1.67 1.43 2kc3A12 ARG 167 HG3 -0.00 0.05 -0.10 -0.04 1.67 1.58 2kc3A12 ARG 167 HD2 0.00 -0.03 -0.00 -0.04 3.22 3.15 2kc3A12 ARG 167 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.16 2kc3A12 GLU 168 H -0.00 0.12 0.14 -0.55 8.60 8.30 2kc3A12 GLU 168 HA -0.01 0.24 0.72 -0.75 4.29 4.48 2kc3A12 GLU 168 HB2 -0.00 0.07 0.06 -0.04 2.09 2.18 2kc3A12 GLU 168 HB3 -0.00 0.06 0.10 -0.04 1.99 2.10 2kc3A12 GLU 168 HG2 -0.00 0.06 0.07 -0.04 2.34 2.43 2kc3A12 GLU 168 HG3 -0.00 -0.24 0.22 -0.04 2.34 2.27 2kc3A12 GLY 169 H -0.00 0.02 0.13 -0.55 8.43 8.03 2kc3A12 GLY 169 HA2 -0.00 0.13 0.36 -0.51 4.01 3.99 2kc3A12 GLY 169 HA3 -0.00 0.04 0.31 -0.51 4.01 3.85 2kc3A12 ALA 170 H -0.02 -0.06 -0.49 -0.55 8.40 7.29 2kc3A12 ALA 170 HA -0.03 -0.03 0.51 -0.75 4.34 4.04 2kc3A12 ALA 170 HB3 -0.05 -0.07 0.09 -0.04 1.41 1.34 2kc3A12 GLU 171 H -0.02 0.10 -0.16 -0.55 8.60 7.97 2kc3A12 GLU 171 HA -0.02 0.16 0.46 -0.75 4.29 4.14 2kc3A12 GLU 171 HB2 -0.01 -0.02 0.15 -0.04 2.09 2.17 2kc3A12 GLU 171 HB3 -0.01 0.05 0.27 -0.04 1.99 2.26 2kc3A12 GLU 171 HG2 -0.01 0.04 -0.09 -0.04 2.34 2.25 2kc3A12 GLU 171 HG3 -0.01 -0.03 -0.24 -0.04 2.34 2.02 2kc3A12 ARG 172 H -0.01 0.29 -0.42 -0.55 8.46 7.77 2kc3A12 ARG 172 HA -0.00 0.19 0.83 -0.75 4.34 4.60 2kc3A12 ARG 172 HB2 -0.00 -0.02 0.00 -0.04 1.90 1.84 2kc3A12 ARG 172 HB3 -0.00 -0.03 0.15 -0.04 1.80 1.88 2kc3A12 ARG 172 HG2 -0.00 -0.06 0.14 -0.04 1.67 1.71 2kc3A12 ARG 172 HG3 -0.00 0.04 0.07 -0.04 1.67 1.73 2kc3A12 ARG 172 HD2 -0.00 0.01 0.01 -0.04 3.22 3.20 2kc3A12 ARG 172 HD3 -0.00 -0.05 0.04 -0.04 3.22 3.17 2kc3A12 GLY 173 H -0.01 0.53 -0.45 -0.55 8.43 7.96 2kc3A12 GLY 173 HA2 0.00 0.02 1.01 -0.51 4.01 4.54 2kc3A12 GLY 173 HA3 0.00 0.05 0.35 -0.51 4.01 3.90 2kc3A12 LEU 174 H 0.01 0.18 0.11 -0.55 8.37 8.12 2kc3A12 LEU 174 HA 0.01 0.22 0.59 -0.75 4.35 4.42 2kc3A12 LEU 174 HB2 0.00 0.07 0.06 -0.04 1.64 1.73 2kc3A12 LEU 174 HB3 0.00 -0.03 0.11 -0.04 1.64 1.68 2kc3A12 LEU 174 HG 0.00 -0.02 -0.30 -0.04 1.64 1.28 2kc3A12 LEU 174 HD13 0.00 0.01 0.04 -0.04 0.93 0.95 2kc3A12 LEU 174 HD23 0.00 0.01 -0.03 -0.04 0.89 0.83 2kc3A12 SER 175 H 0.02 0.05 -0.05 -0.55 8.46 7.93 2kc3A12 SER 175 HA 0.01 0.07 0.30 -0.75 4.49 4.12 2kc3A12 SER 175 HB2 0.04 0.07 -0.14 -0.04 3.95 3.88 2kc3A12 SER 175 HB3 0.02 0.03 0.03 -0.04 3.93 3.97 2kc3A12 ALA 176 H 0.05 0.10 -0.66 -0.55 8.40 7.33 2kc3A12 ALA 176 HA 0.23 0.02 0.38 -0.75 4.34 4.21 2kc3A12 ALA 176 HB3 0.06 0.03 0.11 -0.04 1.41 1.57 2kc3A12 ILE 177 H 0.03 0.24 -0.01 -0.55 8.25 7.96 2kc3A12 ILE 177 HA 0.03 0.08 0.48 -0.75 4.18 4.02 2kc3A12 ILE 177 HB 0.01 0.06 0.11 -0.04 1.89 2.03 2kc3A12 ILE 177 HG12 -0.00 -0.02 -0.21 -0.04 1.49 1.22 2kc3A12 ILE 177 HG13 0.00 -0.02 0.07 -0.04 1.21 1.22 2kc3A12 ILE 177 HG23 0.01 0.00 0.09 -0.04 0.93 0.99 2kc3A12 ILE 177 HD13 -0.00 -0.00 -0.01 -0.04 0.88 0.83 2kc3A12 ARG 178 H 0.01 0.44 -0.27 -0.55 8.46 8.09 2kc3A12 ARG 178 HA -0.01 -0.00 0.35 -0.75 4.34 3.92 2kc3A12 ARG 178 HB2 0.00 -0.06 -0.00 -0.04 1.90 1.80 2kc3A12 ARG 178 HB3 0.00 0.06 0.10 -0.04 1.80 1.92 2kc3A12 ARG 178 HG2 -0.01 0.07 -0.21 -0.04 1.67 1.47 2kc3A12 ARG 178 HG3 -0.01 -0.02 0.04 -0.04 1.67 1.64 2kc3A12 ARG 178 HD2 -0.00 -0.07 -0.04 -0.04 3.22 3.07 2kc3A12 ARG 178 HD3 -0.01 -0.01 -0.05 -0.04 3.22 3.12 2kc3A12 GLU 179 H -0.01 0.46 -0.46 -0.55 8.60 8.04 2kc3A12 GLU 179 HA -0.05 0.08 0.67 -0.75 4.29 4.22 2kc3A12 GLU 179 HB2 -0.07 0.22 0.17 -0.04 2.09 2.36 2kc3A12 GLU 179 HB3 -0.17 -0.06 -0.01 -0.04 1.99 1.70 2kc3A12 GLU 179 HG2 -0.07 -0.15 0.08 -0.04 2.34 2.16 2kc3A12 GLU 179 HG3 -0.09 0.05 0.12 -0.04 2.34 2.39 2kc3A12 ARG 180 H -0.03 0.24 -0.14 -0.55 8.46 7.97 2kc3A12 ARG 180 HA -0.07 -0.03 0.30 -0.75 4.34 3.79 2kc3A12 ARG 180 HB2 0.00 0.01 0.24 -0.04 1.90 2.11 2kc3A12 ARG 180 HB3 -0.02 -0.01 0.01 -0.04 1.80 1.74 2kc3A12 ARG 180 HG2 -0.02 -0.02 0.03 -0.04 1.67 1.62 2kc3A12 ARG 180 HG3 0.01 0.00 -0.01 -0.04 1.67 1.63 2kc3A12 ARG 180 HD2 -0.02 -0.00 -0.05 -0.04 3.22 3.10 2kc3A12 ARG 180 HD3 -0.01 -0.05 -0.03 -0.04 3.22 3.09 2kc3A12 LEU 181 H -0.03 0.17 -0.65 -0.55 8.37 7.32 2kc3A12 LEU 181 HA -0.03 -0.07 0.38 -0.75 4.35 3.88 2kc3A12 LEU 181 HB2 -0.02 0.10 0.07 -0.04 1.64 1.74 2kc3A12 LEU 181 HB3 -0.03 -0.02 0.05 -0.04 1.64 1.60 2kc3A12 LEU 181 HG -0.02 -0.02 0.03 -0.04 1.64 1.59 2kc3A12 LEU 181 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.87 2kc3A12 LEU 181 HD23 -0.02 0.00 -0.06 -0.04 0.89 0.78 2kc3A12 GLY 182 H -0.03 0.12 0.25 -0.55 8.43 8.22 2kc3A12 GLY 182 HA2 -0.04 0.13 0.75 -0.51 4.01 4.33 2kc3A12 GLY 182 HA3 -0.05 0.01 0.31 -0.51 4.01 3.77 2kc3A12 PRO 183 HA -0.03 0.11 0.26 -0.51 4.44 4.27 2kc3A12 PRO 183 HB2 -0.04 0.02 0.06 -0.04 2.28 2.29 2kc3A12 PRO 183 HB3 -0.03 0.02 0.06 -0.04 2.02 2.03 2kc3A12 PRO 183 HG2 -0.05 0.03 0.04 -0.04 2.03 2.01 2kc3A12 PRO 183 HG3 -0.04 0.04 0.07 -0.04 2.03 2.05 2kc3A12 PRO 183 HD2 -0.05 0.14 0.13 -0.04 3.68 3.85 2kc3A12 PRO 183 HD3 -0.04 0.13 0.15 -0.04 3.65 3.85