============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 7 1.000 59.551 -14.375 13.054 -99.200 -91.000 TYR 19 0.840 40.349 -8.191 14.919 -99.200 -91.000 TYR 20 0.840 47.109 -10.779 17.955 -99.200 -91.000 TYR 28 0.840 57.149 -12.932 17.599 -99.200 -91.000 TYR 34 0.840 67.675 -20.123 18.921 -99.200 -91.000 PHE 35 1.000 73.525 -17.350 24.649 -99.200 -91.000 TYR 36 0.840 67.779 -8.245 21.398 -99.200 -91.000 HIS 43 0.900 59.105 -4.039 18.877 -99.200 -91.000 HIS 50 0.900 42.923 -5.256 10.616 -99.200 -91.000 TRP 52 1.040 50.658 -9.584 12.549 -99.200 -91.000 TRP6 52 1.020 50.313 -8.622 14.679 -99.200 -91.000 TYR 61 0.840 73.541 -12.767 16.774 -99.200 -91.000 TYR 67 0.840 88.594 -14.715 15.429 -99.200 -91.000 TYR 83 0.840 83.542 -16.819 12.694 -99.200 -91.000 PHE 85 1.000 73.167 -24.569 17.480 -99.200 -91.000 TYR 87 0.840 74.087 -21.957 9.496 -99.200 -91.000 HIS 90 0.900 83.451 -22.353 2.428 -99.200 -91.000 PHE 91 1.000 89.928 -23.567 7.650 -99.200 -91.000 TYR 97 0.840 101.065 -19.675 -0.295 -99.200 -91.000 TYR 98 0.840 93.720 -25.529 -2.891 -99.200 -91.000 TYR 106 0.840 81.791 -29.513 7.215 -99.200 -91.000 TRP 116 1.040 84.358 -23.265 13.955 -99.200 -91.000 TRP6 116 1.020 83.168 -22.374 12.105 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cklA1 CYS 1 HA -0.01 0.05 0.17 -0.75 4.58 4.04 1cklA1 CYS 1 HB2 -0.54 -0.01 -0.16 -0.04 2.97 2.21 1cklA1 CYS 1 HB3 -0.56 -0.05 -0.17 -0.04 2.97 2.15 1cklA1 GLU 2 H 0.22 0.03 -0.00 -0.55 8.60 8.30 1cklA1 GLU 2 HA 0.24 0.38 0.69 -0.75 4.29 4.85 1cklA1 GLU 2 HB2 0.22 0.02 0.12 -0.04 2.09 2.41 1cklA1 GLU 2 HB3 0.17 -0.12 0.24 -0.04 1.99 2.23 1cklA1 GLU 2 HG2 0.12 0.08 -0.04 -0.04 2.34 2.46 1cklA1 GLU 2 HG3 0.11 -0.01 0.04 -0.04 2.34 2.44 1cklA1 GLU 3 H 0.21 0.03 0.11 -0.55 8.60 8.40 1cklA1 GLU 3 HA 0.36 0.16 0.53 -0.75 4.29 4.59 1cklA1 GLU 3 HB2 0.09 -0.11 0.12 -0.04 2.09 2.15 1cklA1 GLU 3 HB3 0.05 0.09 0.02 -0.04 1.99 2.11 1cklA1 GLU 3 HG2 0.06 -0.08 -0.03 -0.04 2.34 2.26 1cklA1 GLU 3 HG3 0.14 0.30 0.01 -0.04 2.34 2.75 1cklA1 PRO 4 HA -1.11 0.02 0.38 -0.51 4.44 3.23 1cklA1 PRO 4 HB2 -0.54 0.04 -0.08 -0.04 2.28 1.65 1cklA1 PRO 4 HB3 -1.78 -0.03 -0.00 -0.04 2.02 0.17 1cklA1 PRO 4 HG2 -0.32 0.04 0.02 -0.04 2.03 1.73 1cklA1 PRO 4 HG3 -0.60 0.00 -0.00 -0.04 2.03 1.39 1cklA1 PRO 4 HD2 0.09 0.03 0.23 -0.04 3.68 3.99 1cklA1 PRO 4 HD3 -0.34 0.22 0.11 -0.04 3.65 3.59 1cklA1 PRO 5 HA -0.19 0.06 0.30 -0.51 4.44 4.09 1cklA1 PRO 5 HB2 -0.51 -0.02 -0.12 -0.04 2.28 1.58 1cklA1 PRO 5 HB3 -0.40 0.01 0.09 -0.04 2.02 1.68 1cklA1 PRO 5 HG2 0.03 0.03 -0.00 -0.04 2.03 2.04 1cklA1 PRO 5 HG3 -0.03 0.04 0.05 -0.04 2.03 2.05 1cklA1 PRO 5 HD2 -0.21 0.07 0.03 -0.04 3.68 3.54 1cklA1 PRO 5 HD3 -0.49 0.10 0.14 -0.04 3.65 3.36 1cklA1 THR 6 H -0.40 0.16 0.17 -0.55 8.28 7.67 1cklA1 THR 6 HA -0.11 0.20 0.84 -0.75 4.39 4.57 1cklA1 THR 6 HB -0.10 0.03 0.01 -0.04 4.32 4.23 1cklA1 THR 6 HG23 -0.05 0.03 -0.02 -0.04 1.22 1.15 1cklA1 PHE 7 H 0.03 0.38 0.18 -0.55 8.34 8.38 1cklA1 PHE 7 HA -0.07 0.20 0.95 -0.75 4.62 4.94 1cklA1 PHE 7 HB2 -0.16 0.12 0.08 -0.04 3.15 3.14 1cklA1 PHE 7 HB3 -0.15 -0.25 0.18 -0.04 3.06 2.80 1cklA1 PHE 7 HD2 -0.31 -0.01 -0.12 -0.04 7.28 6.79 1cklA1 PHE 7 HE2 -0.39 0.06 -0.17 -0.04 7.38 6.84 1cklA1 PHE 7 HZ -0.19 0.07 -0.20 -0.04 7.32 6.96 1cklA1 GLU 8 H 0.12 0.10 0.19 -0.55 8.60 8.47 1cklA1 GLU 8 HA 0.03 0.19 0.59 -0.75 4.29 4.34 1cklA1 GLU 8 HB2 0.04 0.02 0.10 -0.04 2.09 2.20 1cklA1 GLU 8 HB3 0.03 -0.04 0.11 -0.04 1.99 2.05 1cklA1 GLU 8 HG2 0.07 0.03 0.02 -0.04 2.34 2.41 1cklA1 GLU 8 HG3 0.05 0.02 0.06 -0.04 2.34 2.43 1cklA1 ALA 9 H -0.06 -0.14 -0.02 -0.55 8.40 7.64 1cklA1 ALA 9 HA -0.91 0.21 0.85 -0.75 4.34 3.73 1cklA1 ALA 9 HB3 -0.41 -0.00 0.02 -0.04 1.41 0.98 1cklA1 MET 10 H -0.04 -0.14 -0.02 -0.55 8.47 7.72 1cklA1 MET 10 HA -0.05 0.51 0.95 -0.75 4.52 5.18 1cklA1 MET 10 HB2 -0.22 -0.18 -0.03 -0.04 2.15 1.68 1cklA1 MET 10 HB3 -0.02 0.05 -0.27 -0.04 2.03 1.74 1cklA1 MET 10 HG2 -0.15 0.04 -0.22 -0.04 2.63 2.27 1cklA1 MET 10 HG3 -0.21 -0.02 -0.20 -0.04 2.56 2.08 1cklA1 MET 10 HE3 -1.04 0.01 -0.26 -0.04 2.10 0.78 1cklA1 GLU 11 H 0.11 0.65 0.27 -0.55 8.60 9.08 1cklA1 GLU 11 HA 0.12 0.12 0.79 -0.75 4.29 4.57 1cklA1 GLU 11 HB2 0.05 -0.01 0.02 -0.04 2.09 2.11 1cklA1 GLU 11 HB3 0.03 0.17 -0.06 -0.04 1.99 2.09 1cklA1 GLU 11 HG2 0.04 0.02 -0.04 -0.04 2.34 2.32 1cklA1 GLU 11 HG3 0.05 -0.06 -0.22 -0.04 2.34 2.06 1cklA1 LEU 12 H 0.01 0.11 0.12 -0.55 8.37 8.06 1cklA1 LEU 12 HA -0.72 0.03 0.41 -0.75 4.35 3.31 1cklA1 LEU 12 HB2 -0.48 0.01 0.06 -0.04 1.64 1.18 1cklA1 LEU 12 HB3 -0.17 -0.04 0.08 -0.04 1.64 1.47 1cklA1 LEU 12 HG -0.23 0.31 -0.17 -0.04 1.64 1.50 1cklA1 LEU 12 HD13 -0.60 -0.02 -0.02 -0.04 0.93 0.25 1cklA1 LEU 12 HD23 -0.11 -0.01 -0.15 -0.04 0.89 0.57 1cklA1 ILE 13 H -0.24 0.58 0.42 -0.55 8.25 8.46 1cklA1 ILE 13 HA -0.05 0.05 0.78 -0.75 4.18 4.20 1cklA1 ILE 13 HB -0.08 0.00 0.12 -0.04 1.89 1.90 1cklA1 ILE 13 HG12 -0.02 -0.02 -0.15 -0.04 1.49 1.26 1cklA1 ILE 13 HG13 -0.05 0.00 -0.24 -0.04 1.21 0.88 1cklA1 ILE 13 HG23 -0.03 -0.03 -0.05 -0.04 0.93 0.79 1cklA1 ILE 13 HD13 -0.03 -0.01 -0.18 -0.04 0.88 0.63 1cklA1 GLY 14 H -0.03 0.03 0.07 -0.55 8.43 7.96 1cklA1 GLY 14 HA2 -0.01 -0.05 0.36 -0.51 4.01 3.79 1cklA1 GLY 14 HA3 -0.02 0.13 0.52 -0.51 4.01 4.13 1cklA1 LYS 15 H -0.00 0.05 0.10 -0.55 8.42 8.01 1cklA1 LYS 15 HA -0.01 0.18 0.59 -0.75 4.32 4.33 1cklA1 LYS 15 HB2 0.00 -0.01 0.05 -0.04 1.87 1.87 1cklA1 LYS 15 HB3 0.00 0.06 0.05 -0.04 1.79 1.86 1cklA1 LYS 15 HG2 -0.00 0.02 -0.08 -0.04 1.46 1.36 1cklA1 LYS 15 HG3 -0.00 -0.08 0.06 -0.04 1.46 1.40 1cklA1 LYS 15 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.66 1cklA1 LYS 15 HD3 -0.00 0.03 0.00 -0.04 1.68 1.67 1cklA1 LYS 15 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 1cklA1 LYS 15 HE3 -0.00 -0.03 0.00 -0.04 2.99 2.93 1cklA1 PRO 16 HA 0.12 0.02 0.41 -0.51 4.44 4.48 1cklA1 PRO 16 HB2 0.03 -0.04 0.04 -0.04 2.28 2.26 1cklA1 PRO 16 HB3 0.06 0.08 0.07 -0.04 2.02 2.18 1cklA1 PRO 16 HG2 -0.00 -0.01 0.06 -0.04 2.03 2.04 1cklA1 PRO 16 HG3 -0.02 0.08 0.06 -0.04 2.03 2.11 1cklA1 PRO 16 HD2 0.00 0.03 0.18 -0.04 3.68 3.85 1cklA1 PRO 16 HD3 -0.02 0.21 0.21 -0.04 3.65 4.01 1cklA1 LYS 17 H 0.13 0.13 0.13 -0.55 8.42 8.26 1cklA1 LYS 17 HA -0.08 0.14 0.76 -0.75 4.32 4.38 1cklA1 LYS 17 HB2 -1.20 0.02 -0.08 -0.04 1.87 0.57 1cklA1 LYS 17 HB3 -0.36 0.01 0.10 -0.04 1.79 1.49 1cklA1 LYS 17 HG2 -0.11 -0.02 0.01 -0.04 1.46 1.31 1cklA1 LYS 17 HG3 -0.08 0.04 -0.02 -0.04 1.46 1.36 1cklA1 LYS 17 HD2 -0.55 0.11 0.04 -0.04 1.69 1.25 1cklA1 LYS 17 HD3 -0.14 -0.05 0.05 -0.04 1.68 1.51 1cklA1 LYS 17 HE2 0.03 -0.01 0.00 -0.04 2.99 2.98 1cklA1 LYS 17 HE3 0.21 0.01 -0.01 -0.04 2.99 3.16 1cklA1 PRO 18 HA 0.04 0.07 0.49 -0.51 4.44 4.53 1cklA1 PRO 18 HB2 0.04 0.01 -0.00 -0.04 2.28 2.29 1cklA1 PRO 18 HB3 0.01 0.00 0.06 -0.04 2.02 2.06 1cklA1 PRO 18 HG2 0.02 0.01 0.13 -0.04 2.03 2.16 1cklA1 PRO 18 HG3 -0.00 0.02 0.08 -0.04 2.03 2.08 1cklA1 PRO 18 HD2 -0.09 0.13 0.25 -0.04 3.68 3.93 1cklA1 PRO 18 HD3 -0.03 0.15 0.16 -0.04 3.65 3.89 1cklA1 TYR 19 H -0.05 0.15 0.03 -0.55 8.29 7.87 1cklA1 TYR 19 HA 0.02 0.46 0.86 -0.75 4.56 5.15 1cklA1 TYR 19 HB2 -0.04 -0.02 -0.12 -0.04 3.06 2.85 1cklA1 TYR 19 HB3 -0.06 -0.11 0.01 -0.04 2.98 2.78 1cklA1 TYR 19 HD2 -0.05 -0.02 -0.12 -0.04 7.15 6.92 1cklA1 TYR 19 HE2 -0.12 -0.06 -0.08 -0.04 6.85 6.55 1cklA1 TYR 20 H -0.41 0.86 0.23 -0.55 8.29 8.42 1cklA1 TYR 20 HA -0.17 -0.01 0.77 -0.75 4.56 4.39 1cklA1 TYR 20 HB2 -0.05 0.13 -0.03 -0.04 3.06 3.07 1cklA1 TYR 20 HB3 -0.03 -0.06 -0.06 -0.04 2.98 2.79 1cklA1 TYR 20 HD2 0.28 0.22 -0.21 -0.04 7.15 7.40 1cklA1 TYR 20 HE2 0.09 0.01 -0.07 -0.04 6.85 6.84 1cklA1 GLU 21 H -0.11 0.05 0.09 -0.55 8.60 8.09 1cklA1 GLU 21 HA -0.09 0.11 0.64 -0.75 4.29 4.19 1cklA1 GLU 21 HB2 0.02 -0.02 0.07 -0.04 2.09 2.11 1cklA1 GLU 21 HB3 0.05 0.03 0.08 -0.04 1.99 2.11 1cklA1 GLU 21 HG2 0.38 0.02 0.00 -0.04 2.34 2.70 1cklA1 GLU 21 HG3 0.14 -0.01 -0.04 -0.04 2.34 2.39 1cklA1 ILE 22 H -0.06 0.06 0.15 -0.55 8.25 7.86 1cklA1 ILE 22 HA -0.28 0.15 0.45 -0.75 4.18 3.75 1cklA1 ILE 22 HB -0.14 -0.08 0.15 -0.04 1.89 1.78 1cklA1 ILE 22 HG12 -0.67 0.23 0.06 -0.04 1.49 1.07 1cklA1 ILE 22 HG13 -0.76 -0.01 0.10 -0.04 1.21 0.49 1cklA1 ILE 22 HG23 -0.15 0.00 -0.20 -0.04 0.93 0.54 1cklA1 ILE 22 HD13 -0.33 -0.06 0.05 -0.04 0.88 0.50 1cklA1 GLY 23 H -0.15 0.78 0.42 -0.55 8.43 8.94 1cklA1 GLY 23 HA2 -0.04 -0.06 0.33 -0.51 4.01 3.73 1cklA1 GLY 23 HA3 -0.04 0.09 0.57 -0.51 4.01 4.13 1cklA1 GLU 24 H -0.07 0.39 -0.03 -0.55 8.60 8.35 1cklA1 GLU 24 HA 0.06 0.06 0.64 -0.75 4.29 4.30 1cklA1 GLU 24 HB2 0.04 0.26 0.11 -0.04 2.09 2.47 1cklA1 GLU 24 HB3 0.23 -0.01 -0.07 -0.04 1.99 2.10 1cklA1 GLU 24 HG2 0.08 -0.01 0.01 -0.04 2.34 2.38 1cklA1 GLU 24 HG3 0.04 -0.00 0.02 -0.04 2.34 2.36 1cklA1 ARG 25 H 0.09 0.17 0.20 -0.55 8.46 8.37 1cklA1 ARG 25 HA 0.21 0.29 1.19 -0.75 4.34 5.27 1cklA1 ARG 25 HB2 0.06 -0.02 -0.02 -0.04 1.90 1.87 1cklA1 ARG 25 HB3 0.03 -0.05 0.14 -0.04 1.80 1.88 1cklA1 ARG 25 HG2 0.06 0.10 -0.26 -0.04 1.67 1.53 1cklA1 ARG 25 HG3 0.08 -0.02 -0.04 -0.04 1.67 1.65 1cklA1 ARG 25 HD2 -0.09 -0.03 -0.05 -0.04 3.22 3.00 1cklA1 ARG 25 HD3 -0.05 -0.03 -0.08 -0.04 3.22 3.03 1cklA1 VAL 26 H 0.11 0.41 0.26 -0.55 8.24 8.47 1cklA1 VAL 26 HA -0.09 0.19 0.92 -0.75 4.13 4.40 1cklA1 VAL 26 HB -0.44 0.07 0.02 -0.04 2.12 1.73 1cklA1 VAL 26 HG13 -0.56 0.02 -0.16 -0.04 0.97 0.23 1cklA1 VAL 26 HG23 -0.48 -0.02 -0.10 -0.04 0.95 0.32 1cklA1 ASP 27 H -0.13 0.26 0.25 -0.55 8.40 8.23 1cklA1 ASP 27 HA 0.10 0.17 1.10 -0.75 4.63 5.25 1cklA1 ASP 27 HB2 -0.04 -0.03 0.12 -0.04 2.71 2.72 1cklA1 ASP 27 HB3 -0.01 0.11 0.04 -0.04 2.70 2.81 1cklA1 TYR 28 H 0.19 0.60 0.32 -0.55 8.29 8.85 1cklA1 TYR 28 HA -0.05 0.18 1.02 -0.75 4.56 4.96 1cklA1 TYR 28 HB2 -0.11 0.07 -0.05 -0.04 3.06 2.93 1cklA1 TYR 28 HB3 -0.06 -0.10 -0.09 -0.04 2.98 2.69 1cklA1 TYR 28 HD2 -0.02 -0.00 -0.56 -0.04 7.15 6.52 1cklA1 TYR 28 HE2 -0.04 0.03 -0.27 -0.04 6.85 6.53 1cklA1 LYS 29 H 0.13 0.46 0.27 -0.55 8.42 8.72 1cklA1 LYS 29 HA -0.00 0.10 0.72 -0.75 4.32 4.38 1cklA1 LYS 29 HB2 0.02 -0.01 0.12 -0.04 1.87 1.95 1cklA1 LYS 29 HB3 0.01 0.02 -0.20 -0.04 1.79 1.58 1cklA1 LYS 29 HG2 0.02 0.15 -0.10 -0.04 1.46 1.49 1cklA1 LYS 29 HG3 0.03 0.07 -0.18 -0.04 1.46 1.34 1cklA1 LYS 29 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.63 1cklA1 LYS 29 HD3 0.00 -0.04 -0.07 -0.04 1.68 1.53 1cklA1 LYS 29 HE2 0.01 -0.06 -0.02 -0.04 2.99 2.88 1cklA1 LYS 29 HE3 0.01 0.03 -0.05 -0.04 2.99 2.94 1cklA1 CYS 30 H 0.03 0.11 0.12 -0.55 8.50 8.21 1cklA1 CYS 30 HA -0.04 0.21 0.72 -0.75 4.58 4.72 1cklA1 CYS 30 HB2 0.10 0.02 0.04 -0.04 2.97 3.08 1cklA1 CYS 30 HB3 0.15 0.06 -0.11 -0.04 2.97 3.03 1cklA1 LYS 31 H -0.08 0.54 0.25 -0.55 8.42 8.58 1cklA1 LYS 31 HA 0.08 0.08 0.51 -0.75 4.32 4.23 1cklA1 LYS 31 HB2 0.19 0.01 0.02 -0.04 1.87 2.05 1cklA1 LYS 31 HB3 0.19 -0.09 -0.01 -0.04 1.79 1.84 1cklA1 LYS 31 HG2 0.05 -0.02 -0.16 -0.04 1.46 1.29 1cklA1 LYS 31 HG3 -0.03 0.02 -0.51 -0.04 1.46 0.90 1cklA1 LYS 31 HD2 -0.02 0.17 -0.24 -0.04 1.69 1.57 1cklA1 LYS 31 HD3 0.10 -0.06 -0.08 -0.04 1.68 1.59 1cklA1 LYS 31 HE2 0.04 -0.07 -0.17 -0.04 2.99 2.76 1cklA1 LYS 31 HE3 0.02 0.07 -0.44 -0.04 2.99 2.60 1cklA1 LYS 32 H 0.09 0.11 0.09 -0.55 8.42 8.16 1cklA1 LYS 32 HA 0.04 0.08 0.24 -0.75 4.32 3.92 1cklA1 LYS 32 HB2 0.03 0.00 0.14 -0.04 1.87 2.01 1cklA1 LYS 32 HB3 0.04 -0.05 0.13 -0.04 1.79 1.87 1cklA1 LYS 32 HG2 -0.00 -0.02 -0.01 -0.04 1.46 1.39 1cklA1 LYS 32 HG3 -0.02 0.06 -0.27 -0.04 1.46 1.19 1cklA1 LYS 32 HD2 0.00 0.03 0.06 -0.04 1.69 1.74 1cklA1 LYS 32 HD3 0.01 -0.02 0.03 -0.04 1.68 1.65 1cklA1 LYS 32 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1cklA1 LYS 32 HE3 -0.02 0.03 -0.04 -0.04 2.99 2.92 1cklA1 GLY 33 H 0.02 -0.01 -0.19 -0.55 8.43 7.70 1cklA1 GLY 33 HA2 -0.19 0.11 0.43 -0.51 4.01 3.85 1cklA1 GLY 33 HA3 -0.27 -0.07 0.33 -0.51 4.01 3.49 1cklA1 TYR 34 H 0.19 0.58 -0.10 -0.55 8.29 8.41 1cklA1 TYR 34 HA -0.25 0.25 0.83 -0.75 4.56 4.64 1cklA1 TYR 34 HB2 -0.01 -0.06 -0.02 -0.04 3.06 2.93 1cklA1 TYR 34 HB3 0.02 -0.06 -0.15 -0.04 2.98 2.75 1cklA1 TYR 34 HD2 -0.01 0.12 -0.38 -0.04 7.15 6.84 1cklA1 TYR 34 HE2 -0.03 -0.02 -0.07 -0.04 6.85 6.69 1cklA1 PHE 35 H 0.27 0.69 0.33 -0.55 8.34 9.08 1cklA1 PHE 35 HA 0.10 0.12 0.86 -0.75 4.62 4.94 1cklA1 PHE 35 HB2 0.09 -0.02 0.09 -0.04 3.15 3.27 1cklA1 PHE 35 HB3 0.02 0.04 -0.00 -0.04 3.06 3.08 1cklA1 PHE 35 HD2 0.07 0.00 -0.07 -0.04 7.28 7.23 1cklA1 PHE 35 HE2 0.04 -0.07 -0.01 -0.04 7.38 7.30 1cklA1 PHE 35 HZ 0.03 -0.05 -0.01 -0.04 7.32 7.25 1cklA1 TYR 36 H 0.26 0.12 0.15 -0.55 8.29 8.27 1cklA1 TYR 36 HA -0.03 0.13 0.69 -0.75 4.56 4.59 1cklA1 TYR 36 HB2 -0.00 -0.05 0.01 -0.04 3.06 2.97 1cklA1 TYR 36 HB3 0.01 -0.03 0.10 -0.04 2.98 3.02 1cklA1 TYR 36 HD2 -0.05 -0.06 -0.19 -0.04 7.15 6.81 1cklA1 TYR 36 HE2 -0.05 0.06 -0.17 -0.04 6.85 6.64 1cklA1 ILE 37 H -0.61 0.46 0.15 -0.55 8.25 7.70 1cklA1 ILE 37 HA -0.52 0.13 0.84 -0.75 4.18 3.88 1cklA1 ILE 37 HB -1.42 0.06 0.13 -0.04 1.89 0.61 1cklA1 ILE 37 HG12 -0.46 0.00 -0.33 -0.04 1.49 0.66 1cklA1 ILE 37 HG13 -0.42 -0.06 -0.05 -0.04 1.21 0.64 1cklA1 ILE 37 HG23 -0.41 0.01 -0.01 -0.04 0.93 0.47 1cklA1 ILE 37 HD13 -0.24 0.08 0.08 -0.04 0.88 0.76 1cklA1 PRO 38 HA -0.35 0.12 0.37 -0.51 4.44 4.07 1cklA1 PRO 38 HB2 -0.14 -0.01 -0.01 -0.04 2.28 2.07 1cklA1 PRO 38 HB3 -0.07 0.02 0.09 -0.04 2.02 2.03 1cklA1 PRO 38 HG2 -0.11 0.01 0.05 -0.04 2.03 1.93 1cklA1 PRO 38 HG3 -0.15 0.05 0.01 -0.04 2.03 1.90 1cklA1 PRO 38 HD2 -0.28 0.07 0.16 -0.04 3.68 3.59 1cklA1 PRO 38 HD3 -0.41 0.23 0.12 -0.04 3.65 3.56 1cklA1 PRO 39 HA 0.01 0.02 0.39 -0.51 4.44 4.35 1cklA1 PRO 39 HB2 0.01 0.01 -0.03 -0.04 2.28 2.23 1cklA1 PRO 39 HB3 -0.02 0.01 0.06 -0.04 2.02 2.03 1cklA1 PRO 39 HG2 -0.01 -0.04 0.13 -0.04 2.03 2.06 1cklA1 PRO 39 HG3 -0.02 0.03 0.09 -0.04 2.03 2.08 1cklA1 PRO 39 HD2 -0.07 0.07 0.17 -0.04 3.68 3.81 1cklA1 PRO 39 HD3 -0.07 0.14 0.44 -0.04 3.65 4.11 1cklA1 LEU 40 H -0.01 0.14 0.06 -0.55 8.37 8.02 1cklA1 LEU 40 HA 0.02 -0.06 0.25 -0.75 4.35 3.81 1cklA1 LEU 40 HB2 0.02 0.09 0.02 -0.04 1.64 1.73 1cklA1 LEU 40 HB3 -0.00 0.07 -0.04 -0.04 1.64 1.63 1cklA1 LEU 40 HG -0.01 -0.01 0.08 -0.04 1.64 1.66 1cklA1 LEU 40 HD13 -0.01 0.02 -0.06 -0.04 0.93 0.84 1cklA1 LEU 40 HD23 -0.02 -0.02 0.04 -0.04 0.89 0.85 1cklA1 ALA 41 H -0.05 0.02 0.13 -0.55 8.40 7.96 1cklA1 ALA 41 HA -0.08 0.13 0.50 -0.75 4.34 4.13 1cklA1 ALA 41 HB3 -0.30 -0.01 0.12 -0.04 1.41 1.17 1cklA1 THR 42 H -0.16 0.11 0.13 -0.55 8.28 7.81 1cklA1 THR 42 HA -0.24 0.16 0.70 -0.75 4.39 4.25 1cklA1 THR 42 HB -0.15 -0.05 0.02 -0.04 4.32 4.10 1cklA1 THR 42 HG23 -0.33 0.04 -0.29 -0.04 1.22 0.61 1cklA1 HIS 43 H -0.47 0.18 0.14 -0.55 8.41 7.72 1cklA1 HIS 43 HA 0.12 0.20 0.81 -0.75 4.63 5.01 1cklA1 HIS 43 HB2 0.02 0.18 0.20 -0.04 3.26 3.62 1cklA1 HIS 43 HB3 -0.00 -0.03 0.02 -0.04 3.20 3.15 1cklA1 HIS 43 HD2 0.04 0.02 -0.34 -0.04 6.97 6.65 1cklA1 HIS 43 HE1 -0.01 0.03 -0.02 -0.04 7.75 7.70 1cklA1 THR 44 H 0.21 0.64 0.38 -0.55 8.28 8.97 1cklA1 THR 44 HA 0.15 0.09 0.62 -0.75 4.39 4.50 1cklA1 THR 44 HB 0.09 -0.04 -0.14 -0.04 4.32 4.19 1cklA1 THR 44 HG23 0.64 -0.08 0.09 -0.04 1.22 1.83 1cklA1 ILE 45 H 0.26 0.15 0.28 -0.55 8.25 8.40 1cklA1 ILE 45 HA 0.26 0.42 0.80 -0.75 4.18 4.90 1cklA1 ILE 45 HB 0.08 -0.07 0.01 -0.04 1.89 1.87 1cklA1 ILE 45 HG12 0.18 0.18 -0.36 -0.04 1.49 1.44 1cklA1 ILE 45 HG13 0.17 -0.05 -0.20 -0.04 1.21 1.09 1cklA1 ILE 45 HG23 0.01 0.03 -0.22 -0.04 0.93 0.71 1cklA1 ILE 45 HD13 0.05 0.02 -0.09 -0.04 0.88 0.81 1cklA1 CYS 46 H -0.12 0.53 0.17 -0.55 8.50 8.54 1cklA1 CYS 46 HA -0.78 0.22 0.71 -0.75 4.58 3.97 1cklA1 CYS 46 HB2 -1.05 0.06 0.02 -0.04 2.97 1.96 1cklA1 CYS 46 HB3 -0.34 -0.25 0.31 -0.04 2.97 2.65 1cklA1 ASP 47 H -0.20 0.45 0.16 -0.55 8.40 8.26 1cklA1 ASP 47 HA -0.11 0.12 0.57 -0.75 4.63 4.46 1cklA1 ASP 47 HB2 -0.05 -0.02 0.15 -0.04 2.71 2.75 1cklA1 ASP 47 HB3 -0.05 0.09 0.05 -0.04 2.70 2.74 1cklA1 ARG 48 H -0.09 0.16 0.14 -0.55 8.46 8.13 1cklA1 ARG 48 HA -0.18 0.18 0.53 -0.75 4.34 4.11 1cklA1 ARG 48 HB2 -0.06 0.05 0.15 -0.04 1.90 2.00 1cklA1 ARG 48 HB3 -0.07 0.04 0.12 -0.04 1.80 1.84 1cklA1 ARG 48 HG2 -0.05 -0.10 0.13 -0.04 1.67 1.61 1cklA1 ARG 48 HG3 -0.04 0.04 0.01 -0.04 1.67 1.65 1cklA1 ARG 48 HD2 -0.05 0.04 0.05 -0.04 3.22 3.22 1cklA1 ARG 48 HD3 -0.04 -0.03 0.07 -0.04 3.22 3.18 1cklA1 ASN 49 H -0.10 0.03 -0.47 -0.55 8.53 7.44 1cklA1 ASN 49 HA -0.01 0.23 0.74 -0.75 4.76 4.96 1cklA1 ASN 49 HB2 -0.03 -0.04 -0.04 -0.04 2.88 2.73 1cklA1 ASN 49 HB3 -0.03 -0.02 -0.01 -0.04 2.79 2.68 1cklA1 ASN 49 HD21 0.01 0.01 0.01 -0.04 7.03 7.03 1cklA1 ASN 49 HD22 0.00 -0.02 -0.01 -0.04 7.74 7.67 1cklA1 HIS 50 H -0.20 0.23 -0.35 -0.55 8.41 7.55 1cklA1 HIS 50 HA -0.19 0.15 0.24 -0.75 4.63 4.07 1cklA1 HIS 50 HB2 -0.03 -0.04 -0.24 -0.04 3.26 2.91 1cklA1 HIS 50 HB3 -0.04 0.00 0.20 -0.04 3.20 3.31 1cklA1 HIS 50 HD2 0.01 -0.04 -0.04 -0.04 6.97 6.86 1cklA1 HIS 50 HE1 -0.02 0.04 0.11 -0.04 7.75 7.83 1cklA1 THR 51 H -0.13 -0.08 -0.37 -0.55 8.28 7.16 1cklA1 THR 51 HA -0.08 0.19 0.78 -0.75 4.39 4.53 1cklA1 THR 51 HB 0.04 0.01 0.11 -0.04 4.32 4.44 1cklA1 THR 51 HG23 0.02 0.09 -0.11 -0.04 1.22 1.18 1cklA1 TRP 52 H 0.19 0.14 0.11 -0.55 7.97 7.87 1cklA1 TRP 52 HA 0.00 0.25 0.88 -0.75 4.62 5.00 1cklA1 TRP 52 HB2 0.03 -0.04 0.05 -0.04 3.23 3.23 1cklA1 TRP 52 HB3 0.03 0.07 0.03 -0.04 3.23 3.31 1cklA1 TRP 52 HD1 0.02 -0.02 -0.08 -0.04 7.22 7.10 1cklA1 TRP 52 HE1 0.03 0.15 -0.56 -0.04 10.20 9.77 1cklA1 TRP 52 HE3 -0.03 -0.05 -0.37 -0.04 7.59 7.10 1cklA1 TRP 52 HZ2 -0.48 0.27 -0.21 -0.04 7.44 6.97 1cklA1 TRP 52 HZ3 -0.15 0.04 -0.31 -0.04 7.13 6.67 1cklA1 TRP 52 HH2 -0.80 -0.03 -0.22 -0.04 7.19 6.10 1cklA1 LEU 53 H 0.26 0.30 0.32 -0.55 8.37 8.70 1cklA1 LEU 53 HA 0.08 0.06 0.59 -0.75 4.35 4.32 1cklA1 LEU 53 HB2 0.12 -0.12 0.22 -0.04 1.64 1.81 1cklA1 LEU 53 HB3 0.06 0.08 0.13 -0.04 1.64 1.87 1cklA1 LEU 53 HG 0.06 0.12 0.10 -0.04 1.64 1.88 1cklA1 LEU 53 HD13 0.06 -0.03 0.02 -0.04 0.93 0.93 1cklA1 LEU 53 HD23 0.02 -0.00 0.02 -0.04 0.89 0.88 1cklA1 PRO 54 HA 0.08 0.05 0.45 -0.51 4.44 4.51 1cklA1 PRO 54 HB2 0.02 -0.01 0.01 -0.04 2.28 2.25 1cklA1 PRO 54 HB3 0.04 0.02 0.10 -0.04 2.02 2.14 1cklA1 PRO 54 HG2 0.03 0.01 0.09 -0.04 2.03 2.12 1cklA1 PRO 54 HG3 0.05 0.07 0.11 -0.04 2.03 2.22 1cklA1 PRO 54 HD2 0.03 0.07 0.20 -0.04 3.68 3.93 1cklA1 PRO 54 HD3 0.05 0.10 0.27 -0.04 3.65 4.02 1cklA1 VAL 55 H 0.04 0.32 0.25 -0.55 8.24 8.30 1cklA1 VAL 55 HA -0.11 0.06 0.46 -0.75 4.13 3.78 1cklA1 VAL 55 HB -0.08 0.22 -0.18 -0.04 2.12 2.04 1cklA1 VAL 55 HG13 -0.07 -0.02 -0.28 -0.04 0.97 0.56 1cklA1 VAL 55 HG23 -0.30 -0.03 -0.12 -0.04 0.95 0.45 1cklA1 SER 56 H -0.29 0.34 0.10 -0.55 8.46 8.07 1cklA1 SER 56 HA -0.31 0.20 1.03 -0.75 4.49 4.65 1cklA1 SER 56 HB2 -0.13 0.06 -0.12 -0.04 3.95 3.72 1cklA1 SER 56 HB3 -0.10 -0.11 0.04 -0.04 3.93 3.72 1cklA1 ASP 57 H -0.31 0.19 0.18 -0.55 8.40 7.91 1cklA1 ASP 57 HA -0.50 0.14 0.43 -0.75 4.63 3.95 1cklA1 ASP 57 HB2 -0.14 -0.12 0.16 -0.04 2.71 2.57 1cklA1 ASP 57 HB3 -0.06 -0.00 0.18 -0.04 2.70 2.78 1cklA1 ASP 58 H -0.11 -0.02 -0.15 -0.55 8.40 7.57 1cklA1 ASP 58 HA -0.00 0.11 0.20 -0.75 4.63 4.18 1cklA1 ASP 58 HB2 -0.04 0.00 -0.03 -0.04 2.71 2.60 1cklA1 ASP 58 HB3 -0.00 0.08 0.16 -0.04 2.70 2.89 1cklA1 ALA 59 H -0.01 0.49 -0.06 -0.55 8.40 8.27 1cklA1 ALA 59 HA 0.10 0.17 0.77 -0.75 4.34 4.63 1cklA1 ALA 59 HB3 0.08 0.01 -0.15 -0.04 1.41 1.31 1cklA1 CYS 60 H 0.02 0.35 0.26 -0.55 8.50 8.58 1cklA1 CYS 60 HA 0.15 0.09 0.57 -0.75 4.58 4.64 1cklA1 CYS 60 HB2 -0.13 -0.01 0.13 -0.04 2.97 2.92 1cklA1 CYS 60 HB3 -0.12 0.00 -0.02 -0.04 2.97 2.79 1cklA1 TYR 61 H 0.30 0.98 0.40 -0.55 8.29 9.41 1cklA1 TYR 61 HA 0.10 0.08 0.82 -0.75 4.56 4.81 1cklA1 TYR 61 HB2 0.16 0.09 0.11 -0.04 3.06 3.38 1cklA1 TYR 61 HB3 0.11 0.04 -0.11 -0.04 2.98 2.99 1cklA1 TYR 61 HD2 0.02 -0.07 -0.47 -0.04 7.15 6.58 1cklA1 TYR 61 HE2 -0.04 0.01 -0.07 -0.04 6.85 6.71 1cklA1 ARG 62 H 0.06 0.16 0.14 -0.55 8.46 8.26 1cklA1 ARG 62 HA -0.31 0.12 0.58 -0.75 4.34 3.98 1cklA1 ARG 62 HB2 -0.97 -0.01 0.02 -0.04 1.90 0.91 1cklA1 ARG 62 HB3 -0.27 -0.02 -0.00 -0.04 1.80 1.47 1cklA1 ARG 62 HG2 -0.26 -0.07 0.14 -0.04 1.67 1.45 1cklA1 ARG 62 HG3 -0.95 -0.00 -0.06 -0.04 1.67 0.61 1cklA1 ARG 62 HD2 -0.23 -0.04 -0.04 -0.04 3.22 2.87 1cklA1 ARG 62 HD3 -0.11 -0.03 -0.02 -0.04 3.22 3.03 1cklA1 GLU 63 H -0.03 0.20 0.14 -0.55 8.60 8.37 1cklA1 GLU 63 HA 0.30 0.03 0.28 -0.75 4.29 4.15 1cklA1 GLU 63 HB2 0.27 -0.01 0.06 -0.04 2.09 2.36 1cklA1 GLU 63 HB3 0.19 0.01 0.05 -0.04 1.99 2.20 1cklA1 GLU 63 HG2 0.41 0.00 0.10 -0.04 2.34 2.82 1cklA1 GLU 63 HG3 -0.00 0.10 0.13 -0.04 2.34 2.53 1cklA1 THR 64 H 0.15 0.14 0.19 -0.55 8.28 8.22 1cklA1 THR 64 HA 0.01 0.14 1.15 -0.75 4.39 4.94 1cklA1 THR 64 HB 0.08 0.22 0.00 -0.04 4.32 4.59 1cklA1 THR 64 HG23 0.04 -0.01 -0.42 -0.04 1.22 0.80 1cklA1 CYS 65 H -0.14 0.44 0.19 -0.55 8.50 8.45 1cklA1 CYS 65 HA 0.00 0.30 0.79 -0.75 4.58 4.91 1cklA1 CYS 65 HB2 -0.81 0.07 -0.07 -0.04 2.97 2.11 1cklA1 CYS 65 HB3 -0.19 -0.17 -0.05 -0.04 2.97 2.52 1cklA1 PRO 66 HA 0.22 0.04 0.27 -0.51 4.44 4.46 1cklA1 PRO 66 HB2 0.24 0.07 0.03 -0.04 2.28 2.59 1cklA1 PRO 66 HB3 0.17 -0.02 0.17 -0.04 2.02 2.31 1cklA1 PRO 66 HG2 0.17 0.01 0.10 -0.04 2.03 2.27 1cklA1 PRO 66 HG3 0.12 0.02 0.13 -0.04 2.03 2.26 1cklA1 PRO 66 HD2 0.13 0.06 0.31 -0.04 3.68 4.14 1cklA1 PRO 66 HD3 0.10 0.17 0.28 -0.04 3.65 4.16 1cklA1 TYR 67 H 0.35 0.07 0.16 -0.55 8.29 8.31 1cklA1 TYR 67 HA 0.46 0.18 0.72 -0.75 4.56 5.17 1cklA1 TYR 67 HB2 0.11 0.03 0.03 -0.04 3.06 3.18 1cklA1 TYR 67 HB3 0.10 -0.03 0.10 -0.04 2.98 3.10 1cklA1 TYR 67 HD2 0.14 0.01 -0.01 -0.04 7.15 7.26 1cklA1 TYR 67 HE2 0.01 0.01 -0.05 -0.04 6.85 6.78 1cklA1 ILE 68 H 0.17 0.19 0.09 -0.55 8.25 8.16 1cklA1 ILE 68 HA -0.17 0.14 0.89 -0.75 4.18 4.28 1cklA1 ILE 68 HB -0.32 0.03 0.09 -0.04 1.89 1.65 1cklA1 ILE 68 HG12 -0.19 0.02 -0.19 -0.04 1.49 1.08 1cklA1 ILE 68 HG13 -0.08 -0.06 -0.54 -0.04 1.21 0.49 1cklA1 ILE 68 HG23 -0.09 0.00 -0.22 -0.04 0.93 0.58 1cklA1 ILE 68 HD13 -1.39 -0.00 -0.12 -0.04 0.88 -0.68 1cklA1 ARG 69 H -0.27 0.17 0.07 -0.55 8.46 7.88 1cklA1 ARG 69 HA -0.32 -0.04 0.34 -0.75 4.34 3.57 1cklA1 ARG 69 HB2 -0.09 0.07 -0.07 -0.04 1.90 1.77 1cklA1 ARG 69 HB3 -0.12 -0.02 0.05 -0.04 1.80 1.67 1cklA1 ARG 69 HG2 -0.10 0.01 0.10 -0.04 1.67 1.64 1cklA1 ARG 69 HG3 -0.06 0.00 0.03 -0.04 1.67 1.60 1cklA1 ARG 69 HD2 -0.15 -0.01 -0.00 -0.04 3.22 3.02 1cklA1 ARG 69 HD3 -0.33 -0.12 0.04 -0.04 3.22 2.77 1cklA1 ASP 70 H -0.11 0.03 0.20 -0.55 8.40 7.97 1cklA1 ASP 70 HA -0.08 0.05 0.31 -0.75 4.63 4.15 1cklA1 ASP 70 HB2 -0.05 -0.05 0.09 -0.04 2.71 2.66 1cklA1 ASP 70 HB3 -0.06 0.11 0.29 -0.04 2.70 3.00 1cklA1 PRO 71 HA -0.03 -0.00 0.49 -0.51 4.44 4.39 1cklA1 PRO 71 HB2 -0.01 -0.04 -0.05 -0.04 2.28 2.15 1cklA1 PRO 71 HB3 -0.02 0.18 0.08 -0.04 2.02 2.22 1cklA1 PRO 71 HG2 0.15 -0.03 -0.17 -0.04 2.03 1.94 1cklA1 PRO 71 HG3 0.28 0.07 -0.08 -0.04 2.03 2.26 1cklA1 PRO 71 HD2 -0.01 0.07 -0.19 -0.04 3.68 3.51 1cklA1 PRO 71 HD3 0.03 0.10 -0.05 -0.04 3.65 3.69 1cklA1 LEU 72 H -0.04 0.12 0.24 -0.55 8.37 8.14 1cklA1 LEU 72 HA -0.06 -0.07 0.43 -0.75 4.35 3.90 1cklA1 LEU 72 HB2 -0.03 0.01 0.14 -0.04 1.64 1.72 1cklA1 LEU 72 HB3 -0.04 -0.02 0.08 -0.04 1.64 1.63 1cklA1 LEU 72 HG -0.03 -0.01 0.16 -0.04 1.64 1.72 1cklA1 LEU 72 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.91 1cklA1 LEU 72 HD23 -0.03 0.02 0.11 -0.04 0.89 0.95 1cklA1 ASN 73 H -0.10 0.01 0.16 -0.55 8.53 8.05 1cklA1 ASN 73 HA -0.18 -0.09 0.26 -0.75 4.76 4.00 1cklA1 ASN 73 HB2 -0.41 0.36 0.29 -0.04 2.88 3.08 1cklA1 ASN 73 HB3 -0.65 -0.08 0.22 -0.04 2.79 2.25 1cklA1 ASN 73 HD21 -0.04 -0.06 -0.07 -0.04 7.03 6.81 1cklA1 ASN 73 HD22 -0.11 0.10 -0.07 -0.04 7.74 7.62 1cklA1 GLY 74 H -0.10 0.28 0.06 -0.55 8.43 8.12 1cklA1 GLY 74 HA2 -0.09 -0.03 0.53 -0.51 4.01 3.91 1cklA1 GLY 74 HA3 -0.08 0.11 0.18 -0.51 4.01 3.70 1cklA1 GLN 75 H -0.06 0.19 0.17 -0.55 8.47 8.22 1cklA1 GLN 75 HA -0.06 0.09 0.84 -0.75 4.36 4.48 1cklA1 GLN 75 HB2 -0.05 0.01 0.16 -0.04 2.15 2.22 1cklA1 GLN 75 HB3 -0.06 0.00 0.01 -0.04 2.02 1.93 1cklA1 GLN 75 HG2 -0.04 -0.02 -0.05 -0.04 2.40 2.25 1cklA1 GLN 75 HG3 -0.03 0.01 0.01 -0.04 2.39 2.34 1cklA1 GLN 75 HE21 -0.01 -0.00 0.04 -0.04 6.97 6.95 1cklA1 GLN 75 HE22 -0.03 -0.00 0.00 -0.04 7.69 7.62 1cklA1 ALA 76 H -0.10 0.09 0.13 -0.55 8.40 7.98 1cklA1 ALA 76 HA -0.38 0.22 0.60 -0.75 4.34 4.04 1cklA1 ALA 76 HB3 -0.26 0.00 0.08 -0.04 1.41 1.19 1cklA1 VAL 77 H -0.18 0.35 -0.23 -0.55 8.24 7.63 1cklA1 VAL 77 HA -0.10 0.05 0.35 -0.75 4.13 3.67 1cklA1 VAL 77 HB -0.13 0.01 0.15 -0.04 2.12 2.10 1cklA1 VAL 77 HG13 -0.09 -0.00 -0.13 -0.04 0.97 0.70 1cklA1 VAL 77 HG23 -0.06 -0.00 -0.02 -0.04 0.95 0.83 1cklA1 PRO 78 HA -0.33 0.11 0.94 -0.51 4.44 4.65 1cklA1 PRO 78 HB2 -0.01 -0.18 0.03 -0.04 2.28 2.08 1cklA1 PRO 78 HB3 -0.05 0.24 0.09 -0.04 2.02 2.25 1cklA1 PRO 78 HG2 0.27 -0.03 0.02 -0.04 2.03 2.25 1cklA1 PRO 78 HG3 -0.34 0.14 0.04 -0.04 2.03 1.82 1cklA1 PRO 78 HD2 0.04 0.01 0.22 -0.04 3.68 3.91 1cklA1 PRO 78 HD3 -0.01 0.23 0.26 -0.04 3.65 4.09 1cklA1 ALA 79 H -0.29 0.42 0.24 -0.55 8.40 8.22 1cklA1 ALA 79 HA -0.08 0.07 0.76 -0.75 4.34 4.33 1cklA1 ALA 79 HB3 0.04 0.01 -0.00 -0.04 1.41 1.41 1cklA1 ASN 80 H -0.05 0.11 0.16 -0.55 8.53 8.20 1cklA1 ASN 80 HA -0.20 0.02 0.32 -0.75 4.76 4.15 1cklA1 ASN 80 HB2 -0.01 0.22 0.64 -0.04 2.88 3.69 1cklA1 ASN 80 HB3 -0.39 0.03 0.25 -0.04 2.79 2.63 1cklA1 ASN 80 HD21 0.13 0.01 -0.05 -0.04 7.03 7.07 1cklA1 ASN 80 HD22 0.04 -0.04 0.03 -0.04 7.74 7.73 1cklA1 GLY 81 H -0.11 -0.09 -0.02 -0.55 8.43 7.67 1cklA1 GLY 81 HA2 -0.06 0.06 0.06 -0.51 4.01 3.55 1cklA1 GLY 81 HA3 -0.08 -0.01 0.29 -0.51 4.01 3.70 1cklA1 THR 82 H -0.01 0.26 0.14 -0.55 8.28 8.13 1cklA1 THR 82 HA 0.06 -0.03 0.42 -0.75 4.39 4.09 1cklA1 THR 82 HB -0.16 0.07 0.24 -0.04 4.32 4.42 1cklA1 THR 82 HG23 -0.39 0.02 -0.48 -0.04 1.22 0.32 1cklA1 TYR 83 H 0.26 0.13 0.11 -0.55 8.29 8.23 1cklA1 TYR 83 HA -0.01 0.22 0.83 -0.75 4.56 4.85 1cklA1 TYR 83 HB2 0.06 -0.06 0.10 -0.04 3.06 3.12 1cklA1 TYR 83 HB3 0.13 0.20 0.24 -0.04 2.98 3.52 1cklA1 TYR 83 HD2 0.29 0.00 -0.07 -0.04 7.15 7.34 1cklA1 TYR 83 HE2 0.24 -0.14 0.04 -0.04 6.85 6.95 1cklA1 GLU 84 H -0.03 -0.01 -0.43 -0.55 8.60 7.58 1cklA1 GLU 84 HA -0.06 0.20 0.69 -0.75 4.29 4.36 1cklA1 GLU 84 HB2 -0.03 -0.01 -0.10 -0.04 2.09 1.90 1cklA1 GLU 84 HB3 -0.24 0.02 0.05 -0.04 1.99 1.78 1cklA1 GLU 84 HG2 -0.13 0.27 0.06 -0.04 2.34 2.50 1cklA1 GLU 84 HG3 -0.18 -0.17 -0.00 -0.04 2.34 1.95 1cklA1 PHE 85 H -0.15 0.42 0.06 -0.55 8.34 8.11 1cklA1 PHE 85 HA -0.21 0.08 0.06 -0.75 4.62 3.80 1cklA1 PHE 85 HB2 -0.12 -0.21 -0.11 -0.04 3.15 2.67 1cklA1 PHE 85 HB3 -0.12 0.03 -0.20 -0.04 3.06 2.73 1cklA1 PHE 85 HD2 -0.11 0.04 -0.29 -0.04 7.28 6.87 1cklA1 PHE 85 HE2 -0.17 -0.01 -0.05 -0.04 7.38 7.11 1cklA1 PHE 85 HZ -0.20 -0.02 -0.04 -0.04 7.32 7.01 1cklA1 GLY 86 H 0.12 0.21 0.35 -0.55 8.43 8.57 1cklA1 GLY 86 HA2 -0.01 -0.08 0.40 -0.51 4.01 3.81 1cklA1 GLY 86 HA3 -0.16 0.04 0.44 -0.51 4.01 3.82 1cklA1 TYR 87 H 0.01 0.26 -0.15 -0.55 8.29 7.86 1cklA1 TYR 87 HA 0.09 0.13 0.93 -0.75 4.56 4.95 1cklA1 TYR 87 HB2 -0.07 0.18 0.03 -0.04 3.06 3.16 1cklA1 TYR 87 HB3 0.03 -0.08 0.31 -0.04 2.98 3.20 1cklA1 TYR 87 HD2 -0.03 0.03 -0.05 -0.04 7.15 7.05 1cklA1 TYR 87 HE2 -0.04 -0.07 -0.03 -0.04 6.85 6.66 1cklA1 GLN 88 H 0.30 0.33 0.26 -0.55 8.47 8.82 1cklA1 GLN 88 HA 0.36 0.08 1.04 -0.75 4.36 5.08 1cklA1 GLN 88 HB2 -0.08 -0.02 -0.11 -0.04 2.15 1.90 1cklA1 GLN 88 HB3 0.39 0.00 -0.21 -0.04 2.02 2.16 1cklA1 GLN 88 HG2 0.24 0.07 0.05 -0.04 2.40 2.72 1cklA1 GLN 88 HG3 0.26 -0.03 -0.19 -0.04 2.39 2.39 1cklA1 GLN 88 HE21 0.20 -0.02 -0.07 -0.04 6.97 7.04 1cklA1 GLN 88 HE22 0.25 -0.03 -0.11 -0.04 7.69 7.76 1cklA1 MET 89 H 0.00 0.40 0.14 -0.55 8.47 8.46 1cklA1 MET 89 HA -0.40 0.14 0.86 -0.75 4.52 4.36 1cklA1 MET 89 HB2 -2.27 0.04 0.06 -0.04 2.15 -0.07 1cklA1 MET 89 HB3 -0.64 -0.20 0.26 -0.04 2.03 1.41 1cklA1 MET 89 HG2 -1.41 -0.05 -0.07 -0.04 2.63 1.05 1cklA1 MET 89 HG3 -1.21 0.02 -0.19 -0.04 2.56 1.13 1cklA1 MET 89 HE3 -0.58 0.03 -0.24 -0.04 2.10 1.26 1cklA1 HIS 90 H -0.55 0.40 0.20 -0.55 8.41 7.90 1cklA1 HIS 90 HA -0.20 0.28 1.05 -0.75 4.63 5.01 1cklA1 HIS 90 HB2 -0.04 -0.01 0.05 -0.04 3.26 3.22 1cklA1 HIS 90 HB3 -0.06 -0.04 0.12 -0.04 3.20 3.18 1cklA1 HIS 90 HD2 -0.04 -0.02 -0.26 -0.04 6.97 6.60 1cklA1 HIS 90 HE1 -0.01 -0.03 -0.06 -0.04 7.75 7.61 1cklA1 PHE 91 H 0.28 0.86 0.22 -0.55 8.34 9.14 1cklA1 PHE 91 HA -0.09 0.18 0.76 -0.75 4.62 4.71 1cklA1 PHE 91 HB2 -0.08 -0.04 0.04 -0.04 3.15 3.03 1cklA1 PHE 91 HB3 -0.11 0.01 -0.11 -0.04 3.06 2.80 1cklA1 PHE 91 HD2 -0.13 0.09 -0.22 -0.04 7.28 6.98 1cklA1 PHE 91 HE2 -0.24 -0.02 -0.17 -0.04 7.38 6.91 1cklA1 PHE 91 HZ -0.36 -0.03 -0.13 -0.04 7.32 6.75 1cklA1 ILE 92 H -0.01 0.29 -0.07 -0.55 8.25 7.91 1cklA1 ILE 92 HA 0.04 0.01 0.51 -0.75 4.18 3.99 1cklA1 ILE 92 HB 0.01 0.02 0.18 -0.04 1.89 2.06 1cklA1 ILE 92 HG12 0.07 -0.01 0.00 -0.04 1.49 1.52 1cklA1 ILE 92 HG13 0.16 0.01 -0.05 -0.04 1.21 1.29 1cklA1 ILE 92 HG23 0.03 -0.01 -0.12 -0.04 0.93 0.78 1cklA1 ILE 92 HD13 0.07 -0.01 -0.00 -0.04 0.88 0.90 1cklA1 CYS 93 H -0.32 0.09 0.13 -0.55 8.50 7.85 1cklA1 CYS 93 HA -0.11 0.24 1.10 -0.75 4.58 5.05 1cklA1 CYS 93 HB2 -0.52 -0.13 0.09 -0.04 2.97 2.37 1cklA1 CYS 93 HB3 -0.19 0.46 0.20 -0.04 2.97 3.41 1cklA1 ASN 94 H -0.08 0.27 0.22 -0.55 8.53 8.39 1cklA1 ASN 94 HA -0.01 -0.02 0.51 -0.75 4.76 4.49 1cklA1 ASN 94 HB2 -0.16 0.19 0.27 -0.04 2.88 3.13 1cklA1 ASN 94 HB3 -0.00 -0.03 -0.03 -0.04 2.79 2.69 1cklA1 ASN 94 HD21 -0.12 -0.15 -0.14 -0.04 7.03 6.58 1cklA1 ASN 94 HD22 -0.27 0.20 0.02 -0.04 7.74 7.65 1cklA1 GLU 95 H 0.05 0.10 0.14 -0.55 8.60 8.35 1cklA1 GLU 95 HA 0.11 0.01 0.37 -0.75 4.29 4.02 1cklA1 GLU 95 HB2 0.05 0.01 0.15 -0.04 2.09 2.26 1cklA1 GLU 95 HB3 0.05 -0.04 0.16 -0.04 1.99 2.12 1cklA1 GLU 95 HG2 0.04 -0.02 0.05 -0.04 2.34 2.37 1cklA1 GLU 95 HG3 0.06 0.02 0.01 -0.04 2.34 2.39 1cklA1 GLY 96 H 0.19 0.11 0.07 -0.55 8.43 8.26 1cklA1 GLY 96 HA2 0.10 -0.08 0.34 -0.51 4.01 3.86 1cklA1 GLY 96 HA3 0.12 0.12 0.82 -0.51 4.01 4.56 1cklA1 TYR 97 H 0.38 0.18 -0.00 -0.55 8.29 8.29 1cklA1 TYR 97 HA 0.02 -0.05 0.39 -0.75 4.56 4.17 1cklA1 TYR 97 HB2 -0.04 -0.06 0.23 -0.04 3.06 3.14 1cklA1 TYR 97 HB3 -0.07 0.02 -0.01 -0.04 2.98 2.88 1cklA1 TYR 97 HD2 -0.01 0.08 -0.04 -0.04 7.15 7.13 1cklA1 TYR 97 HE2 -0.01 -0.04 -0.02 -0.04 6.85 6.74 1cklA1 TYR 98 H 0.11 0.05 0.12 -0.55 8.29 8.03 1cklA1 TYR 98 HA 0.06 0.34 1.34 -0.75 4.56 5.55 1cklA1 TYR 98 HB2 0.01 0.05 0.05 -0.04 3.06 3.12 1cklA1 TYR 98 HB3 0.01 -0.02 0.07 -0.04 2.98 3.00 1cklA1 TYR 98 HD2 0.03 0.00 -0.11 -0.04 7.15 7.03 1cklA1 TYR 98 HE2 0.03 -0.01 -0.02 -0.04 6.85 6.80 1cklA1 LEU 99 H 0.19 0.08 0.13 -0.55 8.37 8.22 1cklA1 LEU 99 HA -0.01 0.32 1.20 -0.75 4.35 5.11 1cklA1 LEU 99 HB2 0.01 -0.04 -0.02 -0.04 1.64 1.55 1cklA1 LEU 99 HB3 -0.07 -0.01 -0.23 -0.04 1.64 1.29 1cklA1 LEU 99 HG -0.34 -0.07 -0.03 -0.04 1.64 1.16 1cklA1 LEU 99 HD13 -0.06 -0.00 -0.24 -0.04 0.93 0.59 1cklA1 LEU 99 HD23 -0.11 0.05 -0.48 -0.04 0.89 0.31 1cklA1 ILE 100 H -0.04 0.64 0.15 -0.55 8.25 8.44 1cklA1 ILE 100 HA -0.01 0.12 0.75 -0.75 4.18 4.29 1cklA1 ILE 100 HB -0.03 -0.06 0.28 -0.04 1.89 2.04 1cklA1 ILE 100 HG12 -0.00 0.05 -0.05 -0.04 1.49 1.44 1cklA1 ILE 100 HG13 -0.00 -0.00 -0.04 -0.04 1.21 1.13 1cklA1 ILE 100 HG23 -0.02 0.00 0.04 -0.04 0.93 0.91 1cklA1 ILE 100 HD13 -0.01 -0.01 -0.00 -0.04 0.88 0.82 1cklA1 GLY 101 H -0.04 0.57 0.03 -0.55 8.43 8.44 1cklA1 GLY 101 HA2 -0.09 0.07 0.25 -0.51 4.01 3.74 1cklA1 GLY 101 HA3 -0.17 0.03 0.45 -0.51 4.01 3.81 1cklA1 GLU 102 H -0.19 0.28 0.07 -0.55 8.60 8.22 1cklA1 GLU 102 HA -0.01 0.19 1.08 -0.75 4.29 4.80 1cklA1 GLU 102 HB2 0.00 0.11 0.06 -0.04 2.09 2.23 1cklA1 GLU 102 HB3 0.04 -0.03 0.07 -0.04 1.99 2.03 1cklA1 GLU 102 HG2 0.02 0.02 -0.06 -0.04 2.34 2.28 1cklA1 GLU 102 HG3 -0.01 -0.02 -0.55 -0.04 2.34 1.72 1cklA1 GLU 103 H 0.06 0.14 0.15 -0.55 8.60 8.41 1cklA1 GLU 103 HA 0.13 0.13 0.36 -0.75 4.29 4.15 1cklA1 GLU 103 HB2 0.12 0.02 0.15 -0.04 2.09 2.33 1cklA1 GLU 103 HB3 0.08 -0.02 0.10 -0.04 1.99 2.11 1cklA1 GLU 103 HG2 0.04 -0.01 -0.25 -0.04 2.34 2.08 1cklA1 GLU 103 HG3 0.09 0.06 -0.04 -0.04 2.34 2.41 1cklA1 ILE 104 H 0.08 0.10 -0.25 -0.55 8.25 7.63 1cklA1 ILE 104 HA 0.06 0.37 1.19 -0.75 4.18 5.05 1cklA1 ILE 104 HB -0.04 -0.06 0.04 -0.04 1.89 1.78 1cklA1 ILE 104 HG12 0.00 0.07 -0.15 -0.04 1.49 1.37 1cklA1 ILE 104 HG13 0.04 -0.21 -0.61 -0.04 1.21 0.39 1cklA1 ILE 104 HG23 -0.26 -0.01 -0.23 -0.04 0.93 0.39 1cklA1 ILE 104 HD13 0.03 -0.01 -0.09 -0.04 0.88 0.77 1cklA1 LEU 105 H -0.08 0.70 0.28 -0.55 8.37 8.73 1cklA1 LEU 105 HA 0.01 0.20 0.90 -0.75 4.35 4.71 1cklA1 LEU 105 HB2 -0.11 0.01 0.10 -0.04 1.64 1.61 1cklA1 LEU 105 HB3 0.05 -0.10 -0.12 -0.04 1.64 1.43 1cklA1 LEU 105 HG 0.07 0.04 -0.18 -0.04 1.64 1.54 1cklA1 LEU 105 HD13 -0.03 -0.02 -0.28 -0.04 0.93 0.56 1cklA1 LEU 105 HD23 0.05 0.05 -0.37 -0.04 0.89 0.57 1cklA1 TYR 106 H 0.19 0.23 0.14 -0.55 8.29 8.30 1cklA1 TYR 106 HA 0.35 0.12 0.84 -0.75 4.56 5.12 1cklA1 TYR 106 HB2 0.13 -0.05 0.06 -0.04 3.06 3.16 1cklA1 TYR 106 HB3 0.13 0.16 -0.05 -0.04 2.98 3.17 1cklA1 TYR 106 HD2 0.13 0.03 -0.02 -0.04 7.15 7.25 1cklA1 TYR 106 HE2 0.10 0.03 -0.03 -0.04 6.85 6.90 1cklA1 CYS 107 H 0.18 0.46 0.17 -0.55 8.50 8.76 1cklA1 CYS 107 HA -0.06 0.17 0.66 -0.75 4.58 4.60 1cklA1 CYS 107 HB2 -2.08 -0.05 -0.17 -0.04 2.97 0.63 1cklA1 CYS 107 HB3 -1.14 0.07 -0.03 -0.04 2.97 1.82 1cklA1 GLU 108 H -0.01 0.74 0.25 -0.55 8.60 9.03 1cklA1 GLU 108 HA 0.03 -0.18 0.52 -0.75 4.29 3.90 1cklA1 GLU 108 HB2 0.05 0.07 -0.47 -0.04 2.09 1.69 1cklA1 GLU 108 HB3 -0.01 0.08 -0.06 -0.04 1.99 1.96 1cklA1 GLU 108 HG2 0.03 -0.10 0.27 -0.04 2.34 2.50 1cklA1 GLU 108 HG3 0.01 0.08 0.06 -0.04 2.34 2.46 1cklA1 LEU 109 H -0.21 0.10 0.12 -0.55 8.37 7.83 1cklA1 LEU 109 HA -0.27 0.14 0.45 -0.75 4.35 3.91 1cklA1 LEU 109 HB2 -0.41 -0.07 0.14 -0.04 1.64 1.27 1cklA1 LEU 109 HB3 -0.24 0.00 -0.00 -0.04 1.64 1.35 1cklA1 LEU 109 HG -0.72 -0.06 -0.02 -0.04 1.64 0.81 1cklA1 LEU 109 HD13 -0.24 0.01 -0.16 -0.04 0.93 0.50 1cklA1 LEU 109 HD23 -0.94 0.03 -0.14 -0.04 0.89 -0.19 1cklA1 LYS 110 H -0.11 0.63 0.16 -0.55 8.42 8.54 1cklA1 LYS 110 HA -0.05 0.08 0.77 -0.75 4.32 4.36 1cklA1 LYS 110 HB2 -0.02 -0.06 -0.03 -0.04 1.87 1.72 1cklA1 LYS 110 HB3 -0.01 -0.03 -0.03 -0.04 1.79 1.68 1cklA1 LYS 110 HG2 -0.03 0.08 -0.52 -0.04 1.46 0.95 1cklA1 LYS 110 HG3 0.00 -0.24 0.06 -0.04 1.46 1.24 1cklA1 LYS 110 HD2 0.03 0.07 -0.05 -0.04 1.69 1.70 1cklA1 LYS 110 HD3 0.02 -0.05 -0.03 -0.04 1.68 1.58 1cklA1 LYS 110 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.95 1cklA1 LYS 110 HE3 -0.01 0.06 -0.11 -0.04 2.99 2.90 1cklA1 GLY 111 H -0.05 0.15 0.03 -0.55 8.43 8.02 1cklA1 GLY 111 HA2 -0.04 0.02 0.37 -0.51 4.01 3.85 1cklA1 GLY 111 HA3 -0.03 -0.01 0.56 -0.51 4.01 4.02 1cklA1 SER 112 H -0.03 -0.02 0.33 -0.55 8.46 8.21 1cklA1 SER 112 HA -0.07 0.15 0.79 -0.75 4.49 4.61 1cklA1 SER 112 HB2 -0.00 -0.03 0.08 -0.04 3.95 3.96 1cklA1 SER 112 HB3 -0.02 0.03 0.05 -0.04 3.93 3.95 1cklA1 VAL 113 H -0.01 -0.08 0.22 -0.55 8.24 7.82 1cklA1 VAL 113 HA 0.03 0.09 0.47 -0.75 4.13 3.98 1cklA1 VAL 113 HB 0.03 -0.06 0.16 -0.04 2.12 2.21 1cklA1 VAL 113 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.86 1cklA1 VAL 113 HG23 0.05 -0.03 0.17 -0.04 0.95 1.10 1cklA1 ALA 114 H 0.02 0.38 0.09 -0.55 8.40 8.34 1cklA1 ALA 114 HA -0.06 0.15 0.66 -0.75 4.34 4.33 1cklA1 ALA 114 HB3 -0.00 -0.02 -0.31 -0.04 1.41 1.04 1cklA1 ILE 115 H -0.01 0.38 0.24 -0.55 8.25 8.31 1cklA1 ILE 115 HA 0.05 0.10 0.79 -0.75 4.18 4.37 1cklA1 ILE 115 HB 0.08 0.12 0.08 -0.04 1.89 2.13 1cklA1 ILE 115 HG12 0.04 0.02 -0.23 -0.04 1.49 1.28 1cklA1 ILE 115 HG13 0.02 -0.04 -0.09 -0.04 1.21 1.05 1cklA1 ILE 115 HG23 0.12 -0.01 0.10 -0.04 0.93 1.09 1cklA1 ILE 115 HD13 0.04 -0.00 -0.03 -0.04 0.88 0.84 1cklA1 TRP 116 H 0.36 0.09 0.02 -0.55 7.97 7.89 1cklA1 TRP 116 HA 0.07 0.09 0.33 -0.75 4.62 4.35 1cklA1 TRP 116 HB2 0.05 0.00 -0.19 -0.04 3.23 3.05 1cklA1 TRP 116 HB3 0.04 -0.12 -0.35 -0.04 3.23 2.76 1cklA1 TRP 116 HD1 0.06 -0.07 -0.16 -0.04 7.22 7.01 1cklA1 TRP 116 HE1 0.07 0.48 -0.08 -0.04 10.20 10.63 1cklA1 TRP 116 HE3 -0.05 0.14 -0.06 -0.04 7.59 7.58 1cklA1 TRP 116 HZ2 -0.80 -0.02 0.02 -0.04 7.44 6.60 1cklA1 TRP 116 HZ3 -0.15 -0.16 -0.82 -0.04 7.13 5.96 1cklA1 TRP 116 HH2 -0.48 0.06 -0.07 -0.04 7.19 6.66 1cklA1 SER 117 H 0.37 -0.09 -0.18 -0.55 8.46 8.02 1cklA1 SER 117 HA 0.19 0.18 0.70 -0.75 4.49 4.80 1cklA1 SER 117 HB2 0.27 0.02 0.11 -0.04 3.95 4.30 1cklA1 SER 117 HB3 0.42 0.13 0.20 -0.04 3.93 4.64 1cklA1 GLY 118 H 0.12 0.34 0.09 -0.55 8.43 8.44 1cklA1 GLY 118 HA2 0.06 -0.01 0.30 -0.51 4.01 3.85 1cklA1 GLY 118 HA3 0.06 0.10 0.79 -0.51 4.01 4.46 1cklA1 LYS 119 H 0.01 0.22 0.18 -0.55 8.42 8.28 1cklA1 LYS 119 HA -0.00 0.18 0.69 -0.75 4.32 4.44 1cklA1 LYS 119 HB2 -0.02 0.03 0.09 -0.04 1.87 1.94 1cklA1 LYS 119 HB3 -0.00 -0.08 -0.12 -0.04 1.79 1.55 1cklA1 LYS 119 HG2 -0.07 0.18 -0.21 -0.04 1.46 1.32 1cklA1 LYS 119 HG3 -0.03 -0.03 -0.03 -0.04 1.46 1.33 1cklA1 LYS 119 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.59 1cklA1 LYS 119 HD3 -0.03 -0.05 0.08 -0.04 1.68 1.64 1cklA1 LYS 119 HE2 -0.05 0.02 -0.07 -0.04 2.99 2.86 1cklA1 LYS 119 HE3 -0.03 -0.05 -0.04 -0.04 2.99 2.83 1cklA1 PRO 120 HA -0.44 0.16 0.65 -0.51 4.44 4.30 1cklA1 PRO 120 HB2 -0.25 0.13 -0.07 -0.04 2.28 2.04 1cklA1 PRO 120 HB3 -0.08 -0.01 -0.04 -0.04 2.02 1.84 1cklA1 PRO 120 HG2 -0.10 0.04 0.00 -0.04 2.03 1.92 1cklA1 PRO 120 HG3 -0.06 0.02 -0.01 -0.04 2.03 1.95 1cklA1 PRO 120 HD2 -0.05 0.07 0.17 -0.04 3.68 3.83 1cklA1 PRO 120 HD3 -0.03 0.14 0.09 -0.04 3.65 3.81 1cklA1 PRO 121 HA -0.25 0.17 0.68 -0.51 4.44 4.53 1cklA1 PRO 121 HB2 -0.28 0.10 -0.40 -0.04 2.28 1.66 1cklA1 PRO 121 HB3 -0.30 -0.23 -0.29 -0.04 2.02 1.16 1cklA1 PRO 121 HG2 -1.40 0.03 -0.11 -0.04 2.03 0.51 1cklA1 PRO 121 HG3 -0.79 0.16 -0.20 -0.04 2.03 1.16 1cklA1 PRO 121 HD2 -2.45 0.08 0.11 -0.04 3.68 1.38 1cklA1 PRO 121 HD3 -0.74 0.09 0.13 -0.04 3.65 3.09 1cklA1 ILE 122 H -0.13 0.59 0.14 -0.55 8.25 8.31 1cklA1 ILE 122 HA -0.07 0.08 0.51 -0.75 4.18 3.95 1cklA1 ILE 122 HB -0.05 0.01 0.24 -0.04 1.89 2.06 1cklA1 ILE 122 HG12 -0.04 -0.05 0.02 -0.04 1.49 1.38 1cklA1 ILE 122 HG13 -0.08 0.03 -0.07 -0.04 1.21 1.06 1cklA1 ILE 122 HG23 -0.02 -0.02 -0.08 -0.04 0.93 0.77 1cklA1 ILE 122 HD13 -0.05 0.06 0.10 -0.04 0.88 0.95 1cklA1 CYS 123 H -0.02 0.22 -0.04 -0.55 8.50 8.11 1cklA1 CYS 123 HA -0.01 0.11 0.70 -0.75 4.58 4.63 1cklA1 CYS 123 HB2 -0.03 -0.03 -0.22 -0.04 2.97 2.65 1cklA1 CYS 123 HB3 -0.02 0.15 0.02 -0.04 2.97 3.08 1cklA1 GLU 124 H 0.03 0.19 -0.13 -0.55 8.60 8.14 1cklA1 GLU 124 HA 0.08 0.16 0.67 -0.75 4.29 4.44 1cklA1 GLU 124 HB2 0.00 0.01 0.04 -0.04 2.09 2.10 1cklA1 GLU 124 HB3 -0.02 -0.01 0.09 -0.04 1.99 2.02 1cklA1 GLU 124 HG2 0.01 0.05 0.05 -0.04 2.34 2.41 1cklA1 GLU 124 HG3 -0.00 -0.01 -0.01 -0.04 2.34 2.28 1cklA1 LYS 125 H -0.07 0.13 0.15 -0.55 8.42 8.07 1cklA1 LYS 125 HA -0.57 0.21 0.97 -0.75 4.32 4.17 1cklA1 LYS 125 HB2 -0.18 0.06 -0.22 -0.04 1.87 1.49 1cklA1 LYS 125 HB3 -0.11 -0.04 0.02 -0.04 1.79 1.62 1cklA1 LYS 125 HG2 -0.21 0.01 -0.10 -0.04 1.46 1.12 1cklA1 LYS 125 HG3 -0.40 0.04 0.01 -0.04 1.46 1.07 1cklA1 LYS 125 HD2 -0.05 -0.03 -0.06 -0.04 1.69 1.50 1cklA1 LYS 125 HD3 -0.05 -0.01 -0.04 -0.04 1.68 1.54 1cklA1 LYS 125 HE2 0.07 0.05 -0.04 -0.04 2.99 3.03 1cklA1 LYS 125 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.93 1cklA1 VAL 126 H -0.31 0.30 0.04 -0.55 8.24 7.72 1cklA1 VAL 126 HA -0.08 0.20 0.55 -0.75 4.13 4.04 1cklA1 VAL 126 HB -0.06 0.05 -0.21 -0.04 2.12 1.86 1cklA1 VAL 126 HG13 -0.06 0.01 -0.05 -0.04 0.97 0.83 1cklA1 VAL 126 HG23 -0.03 0.00 0.04 -0.04 0.95 0.92