============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 2 1.000 -2.987 -21.039 1.655 -99.200 -91.000 PHE 6 1.000 -8.195 -28.657 7.047 -99.200 -91.000 PHE 47 1.000 4.039 -7.902 1.398 -99.200 -91.000 HIS 59 0.900 6.895 -7.471 14.943 -99.200 -91.000 PHE 65 1.000 7.874 -10.913 9.012 -99.200 -91.000 HIS 75 0.900 6.538 4.304 8.130 -99.200 -91.000 PHE 78 1.000 -1.876 -0.127 3.213 -99.200 -91.000 PHE 85 1.000 -8.678 -3.017 -0.620 -99.200 -91.000 TYR 97 0.840 6.628 9.575 0.722 -99.200 -91.000 PHE 119 1.000 12.068 -3.104 2.295 -99.200 -91.000 PHE 123 1.000 -4.541 -0.258 -4.053 -99.200 -91.000 HIS 127 0.900 -6.588 -4.556 -15.149 -99.200 -91.000 HIS 135 0.900 -9.065 11.580 -16.345 -99.200 -91.000 HIS 136 0.900 -7.971 13.140 -23.924 -99.200 -91.000 HIS 137 0.900 -12.535 19.231 -23.916 -99.200 -91.000 HIS 138 0.900 -12.618 13.938 -27.904 -99.200 -91.000 HIS 139 0.900 -14.594 20.929 -29.349 -99.200 -91.000 HIS 140 0.900 -11.145 26.086 -27.287 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kklA1 VAL 24 HA -0.12 -0.01 0.10 -0.75 4.13 3.36 2kklA1 VAL 24 HB -0.02 -0.02 0.10 -0.04 2.12 2.15 2kklA1 VAL 24 HG13 -0.02 0.00 0.03 -0.04 0.97 0.94 2kklA1 VAL 24 HG23 0.03 0.01 -0.06 -0.04 0.95 0.88 2kklA1 PHE 25 H -0.16 0.28 0.08 -0.55 8.34 7.99 2kklA1 PHE 25 HA 0.01 0.12 0.57 -0.75 4.62 4.57 2kklA1 PHE 25 HB2 0.01 -0.03 0.16 -0.04 3.15 3.25 2kklA1 PHE 25 HB3 0.00 0.02 0.09 -0.04 3.06 3.13 2kklA1 PHE 25 HD2 0.00 0.02 -0.05 -0.04 7.28 7.21 2kklA1 PHE 25 HE2 -0.01 -0.01 -0.02 -0.04 7.38 7.29 2kklA1 PHE 25 HZ -0.02 0.01 -0.01 -0.04 7.32 7.26 2kklA1 ARG 26 H -0.46 0.11 -0.56 -0.55 8.46 7.00 2kklA1 ARG 26 HA 0.02 0.05 0.56 -0.75 4.34 4.21 2kklA1 ARG 26 HB2 -0.09 0.09 -0.20 -0.04 1.90 1.66 2kklA1 ARG 26 HB3 -0.55 -0.05 -0.02 -0.04 1.80 1.15 2kklA1 ARG 26 HG2 -0.18 0.19 -0.16 -0.04 1.67 1.48 2kklA1 ARG 26 HG3 0.13 -0.02 0.08 -0.04 1.67 1.82 2kklA1 ARG 26 HD2 -0.15 -0.05 -0.03 -0.04 3.22 2.94 2kklA1 ARG 26 HD3 -0.28 0.01 -0.00 -0.04 3.22 2.91 2kklA1 ALA 27 H 0.13 0.12 0.07 -0.55 8.40 8.16 2kklA1 ALA 27 HA -0.01 0.08 0.41 -0.75 4.34 4.07 2kklA1 ALA 27 HB3 0.13 0.02 0.04 -0.04 1.41 1.56 2kklA1 ASP 28 H -0.01 0.13 0.11 -0.55 8.40 8.08 2kklA1 ASP 28 HA -0.11 0.11 0.39 -0.75 4.63 4.26 2kklA1 ASP 28 HB2 -0.04 0.02 0.15 -0.04 2.71 2.80 2kklA1 ASP 28 HB3 -0.01 -0.02 0.21 -0.04 2.70 2.84 2kklA1 PHE 29 H -0.15 0.88 0.04 -0.55 8.34 8.56 2kklA1 PHE 29 HA -0.02 0.15 0.88 -0.75 4.62 4.87 2kklA1 PHE 29 HB2 -0.02 0.00 0.00 -0.04 3.15 3.10 2kklA1 PHE 29 HB3 -0.02 -0.05 -0.14 -0.04 3.06 2.80 2kklA1 PHE 29 HD2 -0.02 -0.02 -0.16 -0.04 7.28 7.03 2kklA1 PHE 29 HE2 -0.01 -0.01 -0.01 -0.04 7.38 7.31 2kklA1 PHE 29 HZ 0.00 0.00 0.00 -0.04 7.32 7.28 2kklA1 LEU 30 H 0.06 0.20 0.11 -0.55 8.37 8.19 2kklA1 LEU 30 HA -0.02 0.07 0.31 -0.75 4.35 3.96 2kklA1 LEU 30 HB2 0.03 0.14 -0.17 -0.04 1.64 1.60 2kklA1 LEU 30 HB3 0.03 -0.04 0.15 -0.04 1.64 1.74 2kklA1 LEU 30 HG 0.27 -0.09 -0.14 -0.04 1.64 1.64 2kklA1 LEU 30 HD13 0.19 0.00 -0.04 -0.04 0.93 1.04 2kklA1 LEU 30 HD23 0.06 0.01 0.05 -0.04 0.89 0.96 2kklA1 SER 31 H -0.24 -0.13 -1.36 -0.55 8.46 6.18 2kklA1 SER 31 HA -0.26 0.03 0.48 -0.75 4.49 3.98 2kklA1 SER 31 HB2 -0.17 -0.02 -0.11 -0.04 3.95 3.61 2kklA1 SER 31 HB3 -0.19 -0.03 -0.02 -0.04 3.93 3.66 2kklA1 GLU 32 H -0.10 0.12 0.11 -0.55 8.60 8.19 2kklA1 GLU 32 HA -0.04 -0.03 0.25 -0.75 4.29 3.71 2kklA1 GLU 32 HB2 -0.05 0.21 -0.33 -0.04 2.09 1.87 2kklA1 GLU 32 HB3 -0.04 -0.00 0.05 -0.04 1.99 1.96 2kklA1 GLU 32 HG2 -0.03 -0.01 -0.02 -0.04 2.34 2.23 2kklA1 GLU 32 HG3 -0.06 -0.08 -0.16 -0.04 2.34 1.99 2kklA1 LEU 33 H -0.07 0.13 -0.63 -0.55 8.37 7.25 2kklA1 LEU 33 HA -0.03 0.03 0.19 -0.75 4.35 3.79 2kklA1 LEU 33 HB2 -0.02 0.06 -0.26 -0.04 1.64 1.38 2kklA1 LEU 33 HB3 -0.01 -0.09 0.14 -0.04 1.64 1.64 2kklA1 LEU 33 HG -0.01 -0.01 -0.02 -0.04 1.64 1.55 2kklA1 LEU 33 HD13 -0.01 0.02 0.03 -0.04 0.93 0.92 2kklA1 LEU 33 HD23 -0.03 0.03 -0.04 -0.04 0.89 0.81 2kklA1 ASP 34 H -0.02 -0.08 0.19 -0.55 8.40 7.95 2kklA1 ASP 34 HA -0.01 0.20 0.88 -0.75 4.63 4.94 2kklA1 ASP 34 HB2 -0.01 -0.13 0.11 -0.04 2.71 2.64 2kklA1 ASP 34 HB3 -0.01 0.02 -0.01 -0.04 2.70 2.66 2kklA1 ALA 35 H -0.01 -0.05 0.11 -0.55 8.40 7.90 2kklA1 ALA 35 HA -0.01 0.13 0.37 -0.75 4.34 4.08 2kklA1 ALA 35 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 2kklA1 PRO 36 HA -0.01 -0.01 0.43 -0.51 4.44 4.35 2kklA1 PRO 36 HB2 -0.01 0.17 -0.11 -0.04 2.28 2.30 2kklA1 PRO 36 HB3 -0.01 -0.02 0.09 -0.04 2.02 2.04 2kklA1 PRO 36 HG2 -0.01 0.08 -0.03 -0.04 2.03 2.03 2kklA1 PRO 36 HG3 -0.01 0.00 -0.02 -0.04 2.03 1.96 2kklA1 PRO 36 HD2 -0.01 0.29 0.07 -0.04 3.68 3.99 2kklA1 PRO 36 HD3 -0.01 -0.24 0.20 -0.04 3.65 3.56 2kklA1 ALA 37 H -0.00 0.04 0.16 -0.55 8.40 8.05 2kklA1 ALA 37 HA -0.00 0.17 0.62 -0.75 4.34 4.37 2kklA1 ALA 37 HB3 -0.00 -0.02 0.15 -0.04 1.41 1.50 2kklA1 GLN 38 H -0.00 0.04 0.14 -0.55 8.47 8.10 2kklA1 GLN 38 HA -0.00 0.08 0.60 -0.75 4.36 4.28 2kklA1 GLN 38 HB2 -0.00 0.02 0.09 -0.04 2.15 2.21 2kklA1 GLN 38 HB3 -0.00 0.00 0.07 -0.04 2.02 2.06 2kklA1 GLN 38 HG2 -0.00 0.06 -0.20 -0.04 2.40 2.22 2kklA1 GLN 38 HG3 -0.00 -0.06 0.07 -0.04 2.39 2.36 2kklA1 GLN 38 HE21 -0.00 0.02 -0.07 -0.04 6.97 6.88 2kklA1 GLN 38 HE22 -0.00 0.01 -0.03 -0.04 7.69 7.63 2kklA1 ALA 39 H -0.00 -0.01 0.17 -0.55 8.40 8.00 2kklA1 ALA 39 HA -0.00 0.08 0.38 -0.75 4.34 4.04 2kklA1 ALA 39 HB3 -0.00 0.04 -0.14 -0.04 1.41 1.26 2kklA1 GLY 40 H -0.00 0.01 0.18 -0.55 8.43 8.07 2kklA1 GLY 40 HA2 -0.00 0.04 0.39 -0.51 4.01 3.92 2kklA1 GLY 40 HA3 -0.00 0.08 0.49 -0.51 4.01 4.07 2kklA1 THR 41 H -0.00 -0.01 0.01 -0.55 8.28 7.73 2kklA1 THR 41 HA -0.00 0.14 0.49 -0.75 4.39 4.27 2kklA1 THR 41 HB -0.00 0.02 0.01 -0.04 4.32 4.31 2kklA1 THR 41 HG23 -0.00 0.00 -0.11 -0.04 1.22 1.07 2kklA1 GLU 42 H -0.00 0.13 0.06 -0.55 8.60 8.24 2kklA1 GLU 42 HA -0.00 0.19 0.80 -0.75 4.29 4.52 2kklA1 GLU 42 HB2 -0.00 0.11 -0.09 -0.04 2.09 2.07 2kklA1 GLU 42 HB3 -0.00 -0.14 0.20 -0.04 1.99 2.01 2kklA1 GLU 42 HG2 -0.01 -0.04 -0.13 -0.04 2.34 2.13 2kklA1 GLU 42 HG3 -0.00 0.04 0.00 -0.04 2.34 2.34 2kklA1 SER 43 H -0.00 0.10 0.16 -0.55 8.46 8.17 2kklA1 SER 43 HA -0.01 0.10 0.47 -0.75 4.49 4.30 2kklA1 SER 43 HB2 -0.02 -0.06 0.05 -0.04 3.95 3.87 2kklA1 SER 43 HB3 -0.01 0.01 0.14 -0.04 3.93 4.03 2kklA1 ALA 44 H -0.01 -0.05 -0.10 -0.55 8.40 7.69 2kklA1 ALA 44 HA 0.03 0.12 0.40 -0.75 4.34 4.13 2kklA1 ALA 44 HB3 0.01 0.04 -0.04 -0.04 1.41 1.39 2kklA1 VAL 45 H 0.01 0.19 0.11 -0.55 8.24 8.00 2kklA1 VAL 45 HA 0.03 0.25 0.81 -0.75 4.13 4.46 2kklA1 VAL 45 HB 0.01 0.04 0.13 -0.04 2.12 2.26 2kklA1 VAL 45 HG13 0.03 0.01 -0.07 -0.04 0.97 0.90 2kklA1 VAL 45 HG23 0.00 0.00 -0.03 -0.04 0.95 0.88 2kklA1 SER 46 H -0.01 -0.08 -0.10 -0.55 8.46 7.72 2kklA1 SER 46 HA -0.04 0.19 0.70 -0.75 4.49 4.59 2kklA1 SER 46 HB2 -0.02 0.01 0.13 -0.04 3.95 4.03 2kklA1 SER 46 HB3 -0.02 0.00 0.08 -0.04 3.93 3.95 2kklA1 GLY 47 H -0.05 0.32 -0.03 -0.55 8.43 8.11 2kklA1 GLY 47 HA2 -0.03 0.11 0.67 -0.51 4.01 4.26 2kklA1 GLY 47 HA3 -0.05 0.11 0.31 -0.51 4.01 3.88 2kklA1 VAL 48 H -0.04 0.05 -0.45 -0.55 8.24 7.25 2kklA1 VAL 48 HA -0.06 0.12 0.29 -0.75 4.13 3.73 2kklA1 VAL 48 HB -0.04 0.02 -0.08 -0.04 2.12 1.98 2kklA1 VAL 48 HG13 -0.06 0.02 -0.01 -0.04 0.97 0.88 2kklA1 VAL 48 HG23 -0.07 -0.02 -0.05 -0.04 0.95 0.78 2kklA1 GLU 49 H -0.02 -0.02 -0.93 -0.55 8.60 7.08 2kklA1 GLU 49 HA -0.01 0.07 0.28 -0.75 4.29 3.87 2kklA1 GLU 49 HB2 -0.01 -0.17 0.12 -0.04 2.09 1.99 2kklA1 GLU 49 HB3 -0.00 0.06 0.01 -0.04 1.99 2.02 2kklA1 GLU 49 HG2 -0.01 0.02 0.01 -0.04 2.34 2.31 2kklA1 GLU 49 HG3 -0.02 0.10 0.05 -0.04 2.34 2.44 2kklA1 GLY 50 H -0.01 -0.04 0.02 -0.55 8.43 7.86 2kklA1 GLY 50 HA2 0.02 0.26 0.72 -0.51 4.01 4.50 2kklA1 GLY 50 HA3 0.01 -0.02 0.22 -0.51 4.01 3.71 2kklA1 LEU 51 H -0.01 -0.08 -0.00 -0.55 8.37 7.72 2kklA1 LEU 51 HA -0.01 -0.07 0.36 -0.75 4.35 3.87 2kklA1 LEU 51 HB2 -0.02 0.01 0.11 -0.04 1.64 1.70 2kklA1 LEU 51 HB3 -0.04 0.06 0.03 -0.04 1.64 1.65 2kklA1 LEU 51 HG -0.02 0.30 -0.38 -0.04 1.64 1.50 2kklA1 LEU 51 HD13 -0.07 -0.06 -0.00 -0.04 0.93 0.76 2kklA1 LEU 51 HD23 -0.05 -0.05 -0.35 -0.04 0.89 0.39 2kklA1 PRO 52 HA 0.02 0.11 0.36 -0.51 4.44 4.41 2kklA1 PRO 52 HB2 0.01 -0.02 -0.01 -0.04 2.28 2.22 2kklA1 PRO 52 HB3 0.01 -0.00 0.06 -0.04 2.02 2.05 2kklA1 PRO 52 HG2 0.00 -0.02 0.04 -0.04 2.03 2.01 2kklA1 PRO 52 HG3 0.01 0.02 -0.01 -0.04 2.03 2.01 2kklA1 PRO 52 HD2 -0.00 0.02 0.11 -0.04 3.68 3.76 2kklA1 PRO 52 HD3 0.00 -0.07 -0.33 -0.04 3.65 3.21 2kklA1 PRO 53 HA 0.02 -0.00 0.37 -0.51 4.44 4.32 2kklA1 PRO 53 HB2 0.03 0.03 -0.17 -0.04 2.28 2.12 2kklA1 PRO 53 HB3 0.02 0.00 0.01 -0.04 2.02 2.02 2kklA1 PRO 53 HG2 0.01 0.01 -0.02 -0.04 2.03 1.98 2kklA1 PRO 53 HG3 0.01 0.02 0.00 -0.04 2.03 2.03 2kklA1 PRO 53 HD2 0.00 0.01 -0.27 -0.04 3.68 3.38 2kklA1 PRO 53 HD3 0.01 0.07 0.06 -0.04 3.65 3.74 2kklA1 GLY 54 H 0.04 0.05 0.12 -0.55 8.43 8.09 2kklA1 GLY 54 HA2 0.11 0.13 0.42 -0.51 4.01 4.15 2kklA1 GLY 54 HA3 0.07 -0.07 0.40 -0.51 4.01 3.90 2kklA1 LEU 55 H 0.10 0.60 0.51 -0.55 8.37 9.03 2kklA1 LEU 55 HA 0.22 0.13 0.91 -0.75 4.35 4.85 2kklA1 LEU 55 HB2 0.00 0.13 0.03 -0.04 1.64 1.76 2kklA1 LEU 55 HB3 -0.02 -0.08 -0.02 -0.04 1.64 1.48 2kklA1 LEU 55 HG 0.06 -0.09 -0.77 -0.04 1.64 0.80 2kklA1 LEU 55 HD13 -0.00 -0.02 -0.12 -0.04 0.93 0.74 2kklA1 LEU 55 HD23 0.06 -0.00 -0.01 -0.04 0.89 0.90 2kklA1 ALA 56 H -0.25 0.27 0.27 -0.55 8.40 8.14 2kklA1 ALA 56 HA -0.37 0.17 0.94 -0.75 4.34 4.33 2kklA1 ALA 56 HB3 -0.92 -0.00 -0.06 -0.04 1.41 0.39 2kklA1 LEU 57 H -0.41 0.46 0.31 -0.55 8.37 8.18 2kklA1 LEU 57 HA -0.17 0.30 1.08 -0.75 4.35 4.81 2kklA1 LEU 57 HB2 -0.19 0.00 0.04 -0.04 1.64 1.45 2kklA1 LEU 57 HB3 -0.13 0.01 -0.05 -0.04 1.64 1.42 2kklA1 LEU 57 HG -0.11 0.11 -0.04 -0.04 1.64 1.56 2kklA1 LEU 57 HD13 -0.14 0.02 -0.38 -0.04 0.93 0.39 2kklA1 LEU 57 HD23 -0.10 -0.01 -0.14 -0.04 0.89 0.60 2kklA1 LEU 58 H -0.05 0.37 0.31 -0.55 8.37 8.45 2kklA1 LEU 58 HA -0.07 0.36 1.01 -0.75 4.35 4.89 2kklA1 LEU 58 HB2 0.06 -0.03 0.07 -0.04 1.64 1.70 2kklA1 LEU 58 HB3 0.06 -0.03 -0.13 -0.04 1.64 1.50 2kklA1 LEU 58 HG -0.09 0.01 -0.40 -0.04 1.64 1.11 2kklA1 LEU 58 HD13 -0.32 -0.00 -0.19 -0.04 0.93 0.38 2kklA1 LEU 58 HD23 0.10 0.03 -0.35 -0.04 0.89 0.63 2kklA1 VAL 59 H -0.01 0.39 0.30 -0.55 8.24 8.37 2kklA1 VAL 59 HA 0.00 0.37 1.02 -0.75 4.13 4.77 2kklA1 VAL 59 HB -0.02 -0.05 0.05 -0.04 2.12 2.06 2kklA1 VAL 59 HG13 -0.02 0.03 -0.10 -0.04 0.97 0.83 2kklA1 VAL 59 HG23 -0.07 0.03 -0.20 -0.04 0.95 0.67 2kklA1 VAL 60 H 0.05 0.52 0.16 -0.55 8.24 8.41 2kklA1 VAL 60 HA 0.10 0.18 0.63 -0.75 4.13 4.29 2kklA1 VAL 60 HB 0.07 -0.16 0.25 -0.04 2.12 2.25 2kklA1 VAL 60 HG13 0.16 -0.00 -0.29 -0.04 0.97 0.80 2kklA1 VAL 60 HG23 0.18 0.04 -0.04 -0.04 0.95 1.08 2kklA1 LYS 61 H 0.06 0.27 0.31 -0.55 8.42 8.51 2kklA1 LYS 61 HA 0.02 0.04 0.38 -0.75 4.32 4.01 2kklA1 LYS 61 HB2 0.03 -0.00 0.03 -0.04 1.87 1.88 2kklA1 LYS 61 HB3 0.04 -0.03 0.01 -0.04 1.79 1.76 2kklA1 LYS 61 HG2 0.02 0.00 -0.16 -0.04 1.46 1.28 2kklA1 LYS 61 HG3 0.02 0.00 0.03 -0.04 1.46 1.46 2kklA1 LYS 61 HD2 0.03 -0.00 -0.05 -0.04 1.69 1.62 2kklA1 LYS 61 HD3 0.03 -0.01 -0.08 -0.04 1.68 1.58 2kklA1 LYS 61 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.91 2kklA1 LYS 61 HE3 0.02 0.01 -0.03 -0.04 2.99 2.94 2kklA1 ARG 62 H 0.05 0.23 -0.02 -0.55 8.46 8.17 2kklA1 ARG 62 HA 0.02 0.14 0.68 -0.75 4.34 4.42 2kklA1 ARG 62 HB2 0.01 0.07 -0.20 -0.04 1.90 1.74 2kklA1 ARG 62 HB3 0.01 -0.05 0.00 -0.04 1.80 1.72 2kklA1 ARG 62 HG2 -0.02 -0.00 -0.21 -0.04 1.67 1.40 2kklA1 ARG 62 HG3 -0.00 0.02 0.07 -0.04 1.67 1.71 2kklA1 ARG 62 HD2 -0.01 -0.01 -0.04 -0.04 3.22 3.12 2kklA1 ARG 62 HD3 0.00 0.01 -0.04 -0.04 3.22 3.15 2kklA1 GLY 63 H 0.01 0.27 0.12 -0.55 8.43 8.28 2kklA1 GLY 63 HA2 -0.11 0.09 0.32 -0.51 4.01 3.80 2kklA1 GLY 63 HA3 0.00 0.06 0.49 -0.51 4.01 4.05 2kklA1 PRO 64 HA 0.01 0.08 0.41 -0.51 4.44 4.42 2kklA1 PRO 64 HB2 0.13 0.03 0.04 -0.04 2.28 2.45 2kklA1 PRO 64 HB3 0.03 0.05 0.10 -0.04 2.02 2.16 2kklA1 PRO 64 HG2 -0.09 0.04 0.07 -0.04 2.03 2.02 2kklA1 PRO 64 HG3 -0.10 0.05 0.09 -0.04 2.03 2.04 2kklA1 PRO 64 HD2 -0.30 0.09 0.16 -0.04 3.68 3.59 2kklA1 PRO 64 HD3 -0.29 0.16 0.19 -0.04 3.65 3.67 2kklA1 ASN 65 H 0.22 0.08 -0.28 -0.55 8.53 8.00 2kklA1 ASN 65 HA 0.07 0.22 0.76 -0.75 4.76 5.05 2kklA1 ASN 65 HB2 0.12 -0.00 0.02 -0.04 2.88 2.98 2kklA1 ASN 65 HB3 0.15 -0.05 0.14 -0.04 2.79 2.99 2kklA1 ASN 65 HD21 0.05 -0.00 0.03 -0.04 7.03 7.07 2kklA1 ASN 65 HD22 0.02 0.02 0.01 -0.04 7.74 7.75 2kklA1 ALA 66 H 0.05 0.33 -0.28 -0.55 8.40 7.95 2kklA1 ALA 66 HA 0.05 0.04 0.40 -0.75 4.34 4.08 2kklA1 ALA 66 HB3 0.02 0.04 0.06 -0.04 1.41 1.49 2kklA1 GLY 67 H 0.02 0.31 0.20 -0.55 8.43 8.41 2kklA1 GLY 67 HA2 -0.02 -0.00 0.33 -0.51 4.01 3.81 2kklA1 GLY 67 HA3 -0.01 0.15 0.68 -0.51 4.01 4.31 2kklA1 SER 68 H -0.00 0.18 -0.28 -0.55 8.46 7.81 2kklA1 SER 68 HA -0.14 0.06 0.43 -0.75 4.49 4.09 2kklA1 SER 68 HB2 0.00 -0.00 0.13 -0.04 3.95 4.05 2kklA1 SER 68 HB3 -0.27 -0.00 -0.01 -0.04 3.93 3.61 2kklA1 ARG 69 H -0.35 0.19 0.24 -0.55 8.46 8.00 2kklA1 ARG 69 HA -0.15 0.34 0.99 -0.75 4.34 4.76 2kklA1 ARG 69 HB2 -0.16 -0.02 0.06 -0.04 1.90 1.73 2kklA1 ARG 69 HB3 -0.13 -0.05 -0.04 -0.04 1.80 1.55 2kklA1 ARG 69 HG2 -0.08 -0.00 -0.06 -0.04 1.67 1.48 2kklA1 ARG 69 HG3 -0.10 0.17 -0.46 -0.04 1.67 1.24 2kklA1 ARG 69 HD2 -0.08 -0.00 -0.04 -0.04 3.22 3.05 2kklA1 ARG 69 HD3 -0.08 -0.06 -0.07 -0.04 3.22 2.96 2kklA1 PHE 70 H 0.00 0.38 0.29 -0.55 8.34 8.46 2kklA1 PHE 70 HA -0.05 0.21 0.90 -0.75 4.62 4.92 2kklA1 PHE 70 HB2 -0.09 -0.08 0.06 -0.04 3.15 3.00 2kklA1 PHE 70 HB3 -0.07 0.02 -0.14 -0.04 3.06 2.84 2kklA1 PHE 70 HD2 -0.03 0.12 -0.14 -0.04 7.28 7.19 2kklA1 PHE 70 HE2 -0.01 0.00 -0.05 -0.04 7.38 7.28 2kklA1 PHE 70 HZ -0.07 0.04 -0.10 -0.04 7.32 7.15 2kklA1 LEU 71 H 0.04 0.22 0.12 -0.55 8.37 8.21 2kklA1 LEU 71 HA -0.07 0.16 0.84 -0.75 4.35 4.53 2kklA1 LEU 71 HB2 -0.08 -0.01 -0.04 -0.04 1.64 1.48 2kklA1 LEU 71 HB3 -0.05 0.01 0.12 -0.04 1.64 1.69 2kklA1 LEU 71 HG -0.06 0.05 -0.16 -0.04 1.64 1.43 2kklA1 LEU 71 HD13 -0.09 -0.00 -0.11 -0.04 0.93 0.69 2kklA1 LEU 71 HD23 -0.04 -0.01 -0.27 -0.04 0.89 0.53 2kklA1 LEU 72 H -0.10 0.47 0.24 -0.55 8.37 8.43 2kklA1 LEU 72 HA 0.01 0.10 0.77 -0.75 4.35 4.47 2kklA1 LEU 72 HB2 -0.26 -0.02 0.27 -0.04 1.64 1.59 2kklA1 LEU 72 HB3 0.03 0.00 -0.02 -0.04 1.64 1.62 2kklA1 LEU 72 HG -0.18 0.09 -0.11 -0.04 1.64 1.39 2kklA1 LEU 72 HD13 -0.44 -0.02 -0.14 -0.04 0.93 0.29 2kklA1 LEU 72 HD23 -0.13 0.01 -0.22 -0.04 0.89 0.51 2kklA1 ASP 73 H 0.05 0.21 0.06 -0.55 8.40 8.18 2kklA1 ASP 73 HA 0.07 0.11 0.56 -0.75 4.63 4.60 2kklA1 ASP 73 HB2 0.04 -0.01 0.13 -0.04 2.71 2.83 2kklA1 ASP 73 HB3 0.02 -0.01 0.04 -0.04 2.70 2.70 2kklA1 GLN 74 H 0.28 0.35 -0.50 -0.55 8.47 8.06 2kklA1 GLN 74 HA 0.14 0.00 0.21 -0.75 4.36 3.96 2kklA1 GLN 74 HB2 0.04 0.16 -0.24 -0.04 2.15 2.08 2kklA1 GLN 74 HB3 -0.03 -0.22 0.16 -0.04 2.02 1.89 2kklA1 GLN 74 HG2 0.00 -0.02 0.08 -0.04 2.40 2.42 2kklA1 GLN 74 HG3 0.15 0.05 -0.02 -0.04 2.39 2.53 2kklA1 GLN 74 HE21 -0.03 0.00 0.07 -0.04 6.97 6.97 2kklA1 GLN 74 HE22 -0.00 -0.08 0.04 -0.04 7.69 7.62 2kklA1 ALA 75 H -0.04 0.03 0.13 -0.55 8.40 7.97 2kklA1 ALA 75 HA -0.00 -0.01 0.36 -0.75 4.34 3.94 2kklA1 ALA 75 HB3 0.03 0.07 0.09 -0.04 1.41 1.56 2kklA1 ILE 76 H 0.05 0.16 0.20 -0.55 8.25 8.11 2kklA1 ILE 76 HA 0.10 0.30 0.98 -0.75 4.18 4.80 2kklA1 ILE 76 HB 0.04 -0.03 0.18 -0.04 1.89 2.03 2kklA1 ILE 76 HG12 0.03 0.03 0.04 -0.04 1.49 1.55 2kklA1 ILE 76 HG13 0.02 -0.13 -0.17 -0.04 1.21 0.89 2kklA1 ILE 76 HG23 0.04 0.04 -0.10 -0.04 0.93 0.87 2kklA1 ILE 76 HD13 0.01 0.00 -0.01 -0.04 0.88 0.85 2kklA1 THR 77 H 0.18 0.41 0.19 -0.55 8.28 8.51 2kklA1 THR 77 HA 0.09 0.14 0.98 -0.75 4.39 4.85 2kklA1 THR 77 HB 0.20 -0.05 0.10 -0.04 4.32 4.53 2kklA1 THR 77 HG23 0.07 -0.00 -0.03 -0.04 1.22 1.22 2kklA1 SER 78 H 0.07 0.17 0.18 -0.55 8.46 8.33 2kklA1 SER 78 HA 0.03 0.07 0.74 -0.75 4.49 4.58 2kklA1 SER 78 HB2 0.01 0.06 0.13 -0.04 3.95 4.11 2kklA1 SER 78 HB3 0.02 -0.01 0.10 -0.04 3.93 4.00 2kklA1 ALA 79 H -0.02 0.33 0.34 -0.55 8.40 8.51 2kklA1 ALA 79 HA -0.04 0.17 0.86 -0.75 4.34 4.57 2kklA1 ALA 79 HB3 -0.01 -0.05 -0.07 -0.04 1.41 1.25 2kklA1 GLY 80 H -0.13 0.16 0.01 -0.55 8.43 7.93 2kklA1 GLY 80 HA2 -0.20 0.01 0.36 -0.51 4.01 3.66 2kklA1 GLY 80 HA3 -0.11 0.31 0.67 -0.51 4.01 4.37 2kklA1 ARG 81 H -0.08 -0.04 -0.66 -0.55 8.46 7.13 2kklA1 ARG 81 HA -0.16 -0.04 0.46 -0.75 4.34 3.85 2kklA1 ARG 81 HB2 0.00 -0.05 -0.11 -0.04 1.90 1.71 2kklA1 ARG 81 HB3 0.05 -0.02 -0.23 -0.04 1.80 1.56 2kklA1 ARG 81 HG2 0.06 -0.07 -0.01 -0.04 1.67 1.61 2kklA1 ARG 81 HG3 -0.00 0.25 -0.06 -0.04 1.67 1.81 2kklA1 ARG 81 HD2 0.02 -0.05 -0.04 -0.04 3.22 3.12 2kklA1 ARG 81 HD3 0.04 0.00 -0.06 -0.04 3.22 3.17 2kklA1 HIS 82 H 0.26 0.02 0.16 -0.55 8.41 8.30 2kklA1 HIS 82 HA 0.35 0.16 0.66 -0.75 4.63 5.05 2kklA1 HIS 82 HB2 0.11 -0.04 0.02 -0.04 3.26 3.31 2kklA1 HIS 82 HB3 0.29 -0.01 0.05 -0.04 3.20 3.48 2kklA1 HIS 82 HD2 0.12 -0.03 -0.02 -0.04 6.97 7.00 2kklA1 HIS 82 HE1 0.03 -0.08 0.05 -0.04 7.75 7.70 2kklA1 PRO 83 HA 0.07 0.05 0.27 -0.51 4.44 4.32 2kklA1 PRO 83 HB2 0.07 0.02 0.10 -0.04 2.28 2.44 2kklA1 PRO 83 HB3 0.06 0.03 0.14 -0.04 2.02 2.21 2kklA1 PRO 83 HG2 0.11 0.03 0.06 -0.04 2.03 2.19 2kklA1 PRO 83 HG3 0.09 0.05 0.08 -0.04 2.03 2.21 2kklA1 PRO 83 HD2 0.20 0.05 0.04 -0.04 3.68 3.94 2kklA1 PRO 83 HD3 0.42 0.07 0.22 -0.04 3.65 4.31 2kklA1 ASP 84 H 0.05 0.05 0.06 -0.55 8.40 8.01 2kklA1 ASP 84 HA 0.04 0.10 0.49 -0.75 4.63 4.51 2kklA1 ASP 84 HB2 0.04 -0.05 0.21 -0.04 2.71 2.87 2kklA1 ASP 84 HB3 0.04 0.02 0.06 -0.04 2.70 2.77 2kklA1 SER 85 H 0.05 0.38 0.13 -0.55 8.46 8.47 2kklA1 SER 85 HA 0.05 -0.07 0.53 -0.75 4.49 4.24 2kklA1 SER 85 HB2 0.07 0.19 -0.43 -0.04 3.95 3.74 2kklA1 SER 85 HB3 0.04 0.05 -0.08 -0.04 3.93 3.90 2kklA1 ASP 86 H 0.06 0.09 0.14 -0.55 8.40 8.14 2kklA1 ASP 86 HA 0.10 0.08 0.44 -0.75 4.63 4.49 2kklA1 ASP 86 HB2 0.05 -0.08 0.13 -0.04 2.71 2.77 2kklA1 ASP 86 HB3 0.12 -0.03 0.05 -0.04 2.70 2.79 2kklA1 ILE 87 H 0.01 0.06 -0.14 -0.55 8.25 7.64 2kklA1 ILE 87 HA -0.38 0.05 0.54 -0.75 4.18 3.64 2kklA1 ILE 87 HB -0.12 0.14 0.18 -0.04 1.89 2.05 2kklA1 ILE 87 HG12 -0.78 -0.00 -0.12 -0.04 1.49 0.55 2kklA1 ILE 87 HG13 -0.17 -0.06 -0.11 -0.04 1.21 0.82 2kklA1 ILE 87 HG23 -0.46 -0.05 -0.16 -0.04 0.93 0.22 2kklA1 ILE 87 HD13 -0.04 0.02 -0.17 -0.04 0.88 0.65 2kklA1 PHE 88 H 0.20 0.14 0.04 -0.55 8.34 8.17 2kklA1 PHE 88 HA -0.06 0.29 0.75 -0.75 4.62 4.84 2kklA1 PHE 88 HB2 0.05 0.19 -0.08 -0.04 3.15 3.27 2kklA1 PHE 88 HB3 0.11 -0.06 0.18 -0.04 3.06 3.25 2kklA1 PHE 88 HD2 0.02 0.09 0.06 -0.04 7.28 7.41 2kklA1 PHE 88 HE2 0.08 -0.03 -0.01 -0.04 7.38 7.37 2kklA1 PHE 88 HZ 0.06 -0.04 -0.02 -0.04 7.32 7.28 2kklA1 LEU 89 H -0.32 0.18 -0.13 -0.55 8.37 7.55 2kklA1 LEU 89 HA -0.42 0.13 0.75 -0.75 4.35 4.05 2kklA1 LEU 89 HB2 -0.32 0.04 0.13 -0.04 1.64 1.45 2kklA1 LEU 89 HB3 -0.48 -0.01 -0.05 -0.04 1.64 1.06 2kklA1 LEU 89 HG -0.36 -0.09 -0.23 -0.04 1.64 0.91 2kklA1 LEU 89 HD13 -0.31 -0.01 -0.13 -0.04 0.93 0.44 2kklA1 LEU 89 HD23 -0.42 0.03 -0.17 -0.04 0.89 0.28 2kklA1 ASP 90 H -0.59 0.23 0.00 -0.55 8.40 7.50 2kklA1 ASP 90 HA -0.30 0.18 0.63 -0.75 4.63 4.38 2kklA1 ASP 90 HB2 -0.65 0.03 0.02 -0.04 2.71 2.07 2kklA1 ASP 90 HB3 -0.20 -0.03 0.20 -0.04 2.70 2.63 2kklA1 ASP 91 H -0.11 0.51 0.20 -0.55 8.40 8.46 2kklA1 ASP 91 HA 0.02 0.07 0.53 -0.75 4.63 4.50 2kklA1 ASP 91 HB2 0.05 0.07 -0.22 -0.04 2.71 2.56 2kklA1 ASP 91 HB3 0.12 -0.21 0.09 -0.04 2.70 2.66 2kklA1 VAL 92 H 0.04 0.08 0.14 -0.55 8.24 7.95 2kklA1 VAL 92 HA 0.02 0.09 0.44 -0.75 4.13 3.93 2kklA1 VAL 92 HB 0.02 0.02 0.04 -0.04 2.12 2.15 2kklA1 VAL 92 HG13 0.02 0.01 0.06 -0.04 0.97 1.02 2kklA1 VAL 92 HG23 0.02 -0.02 0.04 -0.04 0.95 0.95 2kklA1 THR 93 H 0.04 -0.08 -0.14 -0.55 8.28 7.56 2kklA1 THR 93 HA 0.01 0.10 0.45 -0.75 4.39 4.19 2kklA1 THR 93 HB 0.01 0.05 0.07 -0.04 4.32 4.40 2kklA1 THR 93 HG23 0.10 -0.02 -0.03 -0.04 1.22 1.23 2kklA1 VAL 94 H -0.12 -0.01 0.08 -0.55 8.24 7.65 2kklA1 VAL 94 HA -0.26 -0.15 0.38 -0.75 4.13 3.35 2kklA1 VAL 94 HB -0.12 0.34 0.19 -0.04 2.12 2.49 2kklA1 VAL 94 HG13 -0.14 0.01 -0.12 -0.04 0.97 0.69 2kklA1 VAL 94 HG23 -0.13 -0.07 -0.30 -0.04 0.95 0.41 2kklA1 SER 95 H 0.17 -0.06 0.09 -0.55 8.46 8.12 2kklA1 SER 95 HA 0.03 0.21 0.32 -0.75 4.49 4.30 2kklA1 SER 95 HB2 0.07 -0.08 0.05 -0.04 3.95 3.94 2kklA1 SER 95 HB3 0.04 -0.09 0.19 -0.04 3.93 4.02 2kklA1 ARG 96 H 0.03 0.10 0.12 -0.55 8.46 8.16 2kklA1 ARG 96 HA -0.04 0.25 0.27 -0.75 4.34 4.06 2kklA1 ARG 96 HB2 0.03 -0.08 0.10 -0.04 1.90 1.91 2kklA1 ARG 96 HB3 0.05 0.01 -0.03 -0.04 1.80 1.79 2kklA1 ARG 96 HG2 0.18 0.08 0.03 -0.04 1.67 1.92 2kklA1 ARG 96 HG3 0.07 -0.03 0.08 -0.04 1.67 1.75 2kklA1 ARG 96 HD2 0.05 -0.02 0.03 -0.04 3.22 3.24 2kklA1 ARG 96 HD3 0.09 -0.00 0.01 -0.04 3.22 3.28 2kklA1 ARG 97 H 0.00 -0.01 -0.21 -0.55 8.46 7.69 2kklA1 ARG 97 HA -0.02 0.40 0.86 -0.75 4.34 4.82 2kklA1 ARG 97 HB2 -0.02 -0.03 0.01 -0.04 1.90 1.82 2kklA1 ARG 97 HB3 -0.03 -0.00 0.10 -0.04 1.80 1.82 2kklA1 ARG 97 HG2 -0.01 0.06 -0.07 -0.04 1.67 1.62 2kklA1 ARG 97 HG3 0.00 -0.11 -0.50 -0.04 1.67 1.02 2kklA1 ARG 97 HD2 0.01 0.01 -0.07 -0.04 3.22 3.13 2kklA1 ARG 97 HD3 -0.00 -0.01 -0.06 -0.04 3.22 3.10 2kklA1 HIS 98 H 0.06 0.37 -0.39 -0.55 8.41 7.90 2kklA1 HIS 98 HA -0.05 -0.02 0.34 -0.75 4.63 4.15 2kklA1 HIS 98 HB2 -0.05 -0.21 0.13 -0.04 3.26 3.10 2kklA1 HIS 98 HB3 -0.07 0.10 -0.03 -0.04 3.20 3.15 2kklA1 HIS 98 HD2 -0.02 -0.07 0.13 -0.04 6.97 6.97 2kklA1 HIS 98 HE1 -0.04 0.07 -0.11 -0.04 7.75 7.63 2kklA1 ALA 99 H -0.00 0.20 -0.44 -0.55 8.40 7.62 2kklA1 ALA 99 HA -0.17 0.16 0.84 -0.75 4.34 4.43 2kklA1 ALA 99 HB3 -0.14 -0.01 -0.08 -0.04 1.41 1.14 2kklA1 GLU 100 H -0.33 0.51 0.34 -0.55 8.60 8.57 2kklA1 GLU 100 HA -0.14 0.17 0.91 -0.75 4.29 4.48 2kklA1 GLU 100 HB2 -0.09 0.01 -0.12 -0.04 2.09 1.85 2kklA1 GLU 100 HB3 -0.12 0.00 0.01 -0.04 1.99 1.84 2kklA1 GLU 100 HG2 -0.02 0.07 -0.24 -0.04 2.34 2.11 2kklA1 GLU 100 HG3 -0.00 -0.02 -0.08 -0.04 2.34 2.21 2kklA1 PHE 101 H 0.10 0.52 0.26 -0.55 8.34 8.66 2kklA1 PHE 101 HA 0.01 0.27 1.09 -0.75 4.62 5.24 2kklA1 PHE 101 HB2 0.06 -0.05 0.17 -0.04 3.15 3.29 2kklA1 PHE 101 HB3 0.12 0.01 0.05 -0.04 3.06 3.21 2kklA1 PHE 101 HD2 -0.01 0.21 -0.07 -0.04 7.28 7.37 2kklA1 PHE 101 HE2 -0.06 -0.02 -0.21 -0.04 7.38 7.04 2kklA1 PHE 101 HZ -0.04 -0.04 -0.20 -0.04 7.32 7.00 2kklA1 ARG 102 H 0.14 0.41 0.18 -0.55 8.46 8.64 2kklA1 ARG 102 HA 0.06 0.16 0.89 -0.75 4.34 4.70 2kklA1 ARG 102 HB2 0.01 -0.00 -0.21 -0.04 1.90 1.66 2kklA1 ARG 102 HB3 0.01 -0.02 -0.07 -0.04 1.80 1.68 2kklA1 ARG 102 HG2 -0.01 0.09 -0.34 -0.04 1.67 1.36 2kklA1 ARG 102 HG3 0.01 -0.02 -0.02 -0.04 1.67 1.60 2kklA1 ARG 102 HD2 -0.01 -0.01 -0.11 -0.04 3.22 3.05 2kklA1 ARG 102 HD3 -0.01 -0.02 -0.15 -0.04 3.22 3.00 2kklA1 LEU 103 H -0.01 0.24 0.08 -0.55 8.37 8.14 2kklA1 LEU 103 HA -0.19 0.20 0.74 -0.75 4.35 4.34 2kklA1 LEU 103 HB2 -0.29 0.05 0.01 -0.04 1.64 1.37 2kklA1 LEU 103 HB3 -0.12 -0.06 0.18 -0.04 1.64 1.61 2kklA1 LEU 103 HG -0.18 -0.08 -0.33 -0.04 1.64 1.01 2kklA1 LEU 103 HD13 -0.61 0.03 -0.32 -0.04 0.93 -0.01 2kklA1 LEU 103 HD23 -0.25 -0.00 0.00 -0.04 0.89 0.60 2kklA1 GLU 104 H -0.11 0.78 0.26 -0.55 8.60 8.98 2kklA1 GLU 104 HA -0.05 0.09 0.78 -0.75 4.29 4.35 2kklA1 GLU 104 HB2 -0.03 0.03 -0.24 -0.04 2.09 1.82 2kklA1 GLU 104 HB3 -0.03 0.07 -0.04 -0.04 1.99 1.95 2kklA1 GLU 104 HG2 -0.03 0.03 -0.17 -0.04 2.34 2.14 2kklA1 GLU 104 HG3 -0.03 -0.04 0.07 -0.04 2.34 2.31 2kklA1 ASN 105 H -0.04 0.17 0.12 -0.55 8.53 8.24 2kklA1 ASN 105 HA -0.03 0.03 0.33 -0.75 4.76 4.33 2kklA1 ASN 105 HB2 -0.01 0.02 0.15 -0.04 2.88 2.99 2kklA1 ASN 105 HB3 -0.02 -0.04 -0.03 -0.04 2.79 2.66 2kklA1 ASN 105 HD21 -0.02 -0.15 -0.38 -0.04 7.03 6.44 2kklA1 ASN 105 HD22 -0.02 0.02 -0.14 -0.04 7.74 7.56 2kklA1 ASN 106 H -0.07 -0.01 -0.41 -0.55 8.53 7.50 2kklA1 ASN 106 HA -0.11 -0.05 0.20 -0.75 4.76 4.05 2kklA1 ASN 106 HB2 -0.02 0.23 0.06 -0.04 2.88 3.11 2kklA1 ASN 106 HB3 -0.02 -0.02 0.18 -0.04 2.79 2.89 2kklA1 ASN 106 HD21 -0.01 -0.02 -0.07 -0.04 7.03 6.88 2kklA1 ASN 106 HD22 -0.01 0.07 -0.11 -0.04 7.74 7.65 2kklA1 GLU 107 H -0.12 0.31 -0.33 -0.55 8.60 7.91 2kklA1 GLU 107 HA 0.02 0.08 0.82 -0.75 4.29 4.45 2kklA1 GLU 107 HB2 -0.02 0.07 0.05 -0.04 2.09 2.15 2kklA1 GLU 107 HB3 0.02 0.03 0.03 -0.04 1.99 2.03 2kklA1 GLU 107 HG2 -0.00 0.22 -0.50 -0.04 2.34 2.02 2kklA1 GLU 107 HG3 0.01 -0.09 -0.04 -0.04 2.34 2.19 2kklA1 PHE 108 H 0.28 0.14 0.08 -0.55 8.34 8.28 2kklA1 PHE 108 HA 0.03 0.06 0.48 -0.75 4.62 4.43 2kklA1 PHE 108 HB2 -0.03 -0.01 0.02 -0.04 3.15 3.09 2kklA1 PHE 108 HB3 -0.05 0.03 -0.05 -0.04 3.06 2.95 2kklA1 PHE 108 HD2 0.13 0.02 -0.10 -0.04 7.28 7.30 2kklA1 PHE 108 HE2 0.05 0.01 -0.25 -0.04 7.38 7.15 2kklA1 PHE 108 HZ 0.03 0.17 -0.02 -0.04 7.32 7.47 2kklA1 ASN 109 H 0.17 0.26 0.31 -0.55 8.53 8.73 2kklA1 ASN 109 HA -0.00 0.04 0.95 -0.75 4.76 5.00 2kklA1 ASN 109 HB2 0.02 0.03 0.08 -0.04 2.88 2.96 2kklA1 ASN 109 HB3 -0.00 0.01 0.08 -0.04 2.79 2.84 2kklA1 ASN 109 HD21 -0.02 -0.04 -0.15 -0.04 7.03 6.79 2kklA1 ASN 109 HD22 -0.02 0.00 -0.09 -0.04 7.74 7.59 2kklA1 VAL 110 H -0.02 0.53 0.32 -0.55 8.24 8.52 2kklA1 VAL 110 HA -0.22 0.23 1.06 -0.75 4.13 4.45 2kklA1 VAL 110 HB 0.03 -0.04 -0.13 -0.04 2.12 1.95 2kklA1 VAL 110 HG13 -0.05 0.03 -0.01 -0.04 0.97 0.91 2kklA1 VAL 110 HG23 -0.34 0.01 -0.14 -0.04 0.95 0.44 2kklA1 VAL 111 H -0.26 0.77 0.38 -0.55 8.24 8.58 2kklA1 VAL 111 HA -0.09 0.24 1.05 -0.75 4.13 4.58 2kklA1 VAL 111 HB -0.09 -0.04 -0.01 -0.04 2.12 1.94 2kklA1 VAL 111 HG13 -0.06 0.01 -0.11 -0.04 0.97 0.77 2kklA1 VAL 111 HG23 -0.05 -0.02 -0.21 -0.04 0.95 0.64 2kklA1 ASP 112 H -0.08 0.51 0.27 -0.55 8.40 8.55 2kklA1 ASP 112 HA -0.14 0.04 0.90 -0.75 4.63 4.68 2kklA1 ASP 112 HB2 -0.08 0.03 0.08 -0.04 2.71 2.69 2kklA1 ASP 112 HB3 -0.06 0.13 0.29 -0.04 2.70 3.02 2kklA1 VAL 113 H -0.13 0.25 0.16 -0.55 8.24 7.96 2kklA1 VAL 113 HA -0.07 0.17 0.67 -0.75 4.13 4.15 2kklA1 VAL 113 HB -0.05 -0.05 0.09 -0.04 2.12 2.07 2kklA1 VAL 113 HG13 -0.06 -0.01 -0.12 -0.04 0.97 0.74 2kklA1 VAL 113 HG23 -0.09 -0.04 -0.11 -0.04 0.95 0.67 2kklA1 GLY 114 H -0.15 -0.03 -0.16 -0.55 8.43 7.54 2kklA1 GLY 114 HA2 -0.12 -0.04 0.49 -0.51 4.01 3.83 2kklA1 GLY 114 HA3 -0.19 0.00 0.32 -0.51 4.01 3.62 2kklA1 SER 115 H -0.05 0.00 0.16 -0.55 8.46 8.02 2kklA1 SER 115 HA -0.03 0.06 0.41 -0.75 4.49 4.17 2kklA1 SER 115 HB2 -0.02 -0.02 0.08 -0.04 3.95 3.95 2kklA1 SER 115 HB3 -0.02 -0.03 0.06 -0.04 3.93 3.91 2kklA1 LEU 116 H -0.02 0.07 0.11 -0.55 8.37 7.98 2kklA1 LEU 116 HA -0.01 -0.01 0.33 -0.75 4.35 3.91 2kklA1 LEU 116 HB2 -0.01 0.03 -0.16 -0.04 1.64 1.46 2kklA1 LEU 116 HB3 -0.00 0.00 0.11 -0.04 1.64 1.71 2kklA1 LEU 116 HG -0.01 0.02 0.06 -0.04 1.64 1.67 2kklA1 LEU 116 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.88 2kklA1 LEU 116 HD23 -0.00 0.00 -0.00 -0.04 0.89 0.84 2kklA1 ASN 117 H 0.00 -0.02 0.23 -0.55 8.53 8.20 2kklA1 ASN 117 HA 0.02 0.05 0.52 -0.75 4.76 4.60 2kklA1 ASN 117 HB2 0.04 -0.01 0.06 -0.04 2.88 2.93 2kklA1 ASN 117 HB3 0.01 -0.04 0.10 -0.04 2.79 2.82 2kklA1 ASN 117 HD21 0.01 -0.01 0.02 -0.04 7.03 7.02 2kklA1 ASN 117 HD22 0.02 -0.03 0.01 -0.04 7.74 7.70 2kklA1 GLY 118 H 0.09 0.19 0.09 -0.55 8.43 8.24 2kklA1 GLY 118 HA2 0.02 -0.05 0.30 -0.51 4.01 3.77 2kklA1 GLY 118 HA3 -0.11 0.06 0.45 -0.51 4.01 3.90 2kklA1 THR 119 H -0.16 0.12 0.18 -0.55 8.28 7.87 2kklA1 THR 119 HA -0.04 0.03 0.53 -0.75 4.39 4.15 2kklA1 THR 119 HB -0.10 0.01 0.11 -0.04 4.32 4.30 2kklA1 THR 119 HG23 -0.12 0.01 -0.08 -0.04 1.22 1.00 2kklA1 TYR 120 H -0.55 0.25 0.31 -0.55 8.29 7.76 2kklA1 TYR 120 HA -0.00 0.17 0.79 -0.75 4.56 4.76 2kklA1 TYR 120 HB2 0.01 -0.01 -0.35 -0.04 3.06 2.66 2kklA1 TYR 120 HB3 0.01 0.07 -0.27 -0.04 2.98 2.75 2kklA1 TYR 120 HD2 0.03 0.03 -0.24 -0.04 7.15 6.92 2kklA1 TYR 120 HE2 0.03 -0.03 -0.03 -0.04 6.85 6.78 2kklA1 VAL 121 H 0.17 0.54 0.23 -0.55 8.24 8.62 2kklA1 VAL 121 HA 0.07 0.12 1.01 -0.75 4.13 4.58 2kklA1 VAL 121 HB 0.02 -0.02 -0.10 -0.04 2.12 1.99 2kklA1 VAL 121 HG13 0.05 0.03 -0.02 -0.04 0.97 0.98 2kklA1 VAL 121 HG23 0.03 0.02 -0.01 -0.04 0.95 0.96 2kklA1 ASN 122 H 0.12 0.27 0.21 -0.55 8.53 8.58 2kklA1 ASN 122 HA 0.09 0.02 0.34 -0.75 4.76 4.46 2kklA1 ASN 122 HB2 0.06 0.18 -0.17 -0.04 2.88 2.92 2kklA1 ASN 122 HB3 0.05 0.02 0.20 -0.04 2.79 3.01 2kklA1 ASN 122 HD21 0.04 0.03 -0.04 -0.04 7.03 7.03 2kklA1 ASN 122 HD22 0.05 0.00 0.01 -0.04 7.74 7.76 2kklA1 ARG 123 H 0.32 0.01 -0.36 -0.55 8.46 7.87 2kklA1 ARG 123 HA -0.27 -0.03 0.16 -0.75 4.34 3.45 2kklA1 ARG 123 HB2 0.02 -0.09 -0.19 -0.04 1.90 1.60 2kklA1 ARG 123 HB3 -0.01 0.22 0.14 -0.04 1.80 2.10 2kklA1 ARG 123 HG2 -0.14 0.02 0.13 -0.04 1.67 1.63 2kklA1 ARG 123 HG3 -0.22 -0.04 0.01 -0.04 1.67 1.39 2kklA1 ARG 123 HD2 -0.07 -0.02 0.00 -0.04 3.22 3.10 2kklA1 ARG 123 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.11 2kklA1 GLU 124 H 0.16 0.02 -0.39 -0.55 8.60 7.84 2kklA1 GLU 124 HA -0.03 0.17 0.72 -0.75 4.29 4.40 2kklA1 GLU 124 HB2 0.05 0.14 0.03 -0.04 2.09 2.27 2kklA1 GLU 124 HB3 0.02 -0.04 -0.06 -0.04 1.99 1.88 2kklA1 GLU 124 HG2 -0.00 0.01 0.04 -0.04 2.34 2.35 2kklA1 GLU 124 HG3 0.02 0.25 -0.54 -0.04 2.34 2.03 2kklA1 PRO 125 HA 0.11 0.08 0.54 -0.51 4.44 4.65 2kklA1 PRO 125 HB2 0.02 0.07 -0.00 -0.04 2.28 2.32 2kklA1 PRO 125 HB3 0.03 -0.01 0.04 -0.04 2.02 2.04 2kklA1 PRO 125 HG2 -0.01 0.02 0.13 -0.04 2.03 2.14 2kklA1 PRO 125 HG3 -0.02 0.01 0.05 -0.04 2.03 2.03 2kklA1 PRO 125 HD2 -0.02 0.11 0.18 -0.04 3.68 3.91 2kklA1 PRO 125 HD3 -0.07 0.13 0.06 -0.04 3.65 3.72 2kklA1 VAL 126 H 0.05 0.25 0.28 -0.55 8.24 8.26 2kklA1 VAL 126 HA 0.01 0.14 0.81 -0.75 4.13 4.33 2kklA1 VAL 126 HB 0.00 -0.05 0.08 -0.04 2.12 2.12 2kklA1 VAL 126 HG13 0.02 0.04 -0.30 -0.04 0.97 0.68 2kklA1 VAL 126 HG23 0.02 -0.02 -0.16 -0.04 0.95 0.74 2kklA1 ASP 127 H -0.01 0.13 0.17 -0.55 8.40 8.14 2kklA1 ASP 127 HA -0.02 0.12 0.48 -0.75 4.63 4.46 2kklA1 ASP 127 HB2 -0.01 -0.03 0.18 -0.04 2.71 2.80 2kklA1 ASP 127 HB3 -0.02 0.01 0.06 -0.04 2.70 2.70 2kklA1 SER 128 H -0.01 0.13 -0.01 -0.55 8.46 8.03 2kklA1 SER 128 HA -0.04 0.24 0.62 -0.75 4.49 4.56 2kklA1 SER 128 HB2 -0.03 0.06 -0.08 -0.04 3.95 3.86 2kklA1 SER 128 HB3 -0.02 -0.09 -0.09 -0.04 3.93 3.70 2kklA1 ALA 129 H -0.03 0.44 0.29 -0.55 8.40 8.55 2kklA1 ALA 129 HA -0.01 0.12 0.70 -0.75 4.34 4.40 2kklA1 ALA 129 HB3 -0.01 0.02 -0.08 -0.04 1.41 1.30 2kklA1 VAL 130 H -0.01 0.15 0.13 -0.55 8.24 7.96 2kklA1 VAL 130 HA -0.02 0.11 0.81 -0.75 4.13 4.27 2kklA1 VAL 130 HB -0.01 -0.04 0.13 -0.04 2.12 2.16 2kklA1 VAL 130 HG13 -0.00 0.05 -0.08 -0.04 0.97 0.90 2kklA1 VAL 130 HG23 -0.01 -0.01 -0.04 -0.04 0.95 0.85 2kklA1 LEU 131 H -0.10 0.43 0.27 -0.55 8.37 8.42 2kklA1 LEU 131 HA -0.18 0.04 0.48 -0.75 4.35 3.94 2kklA1 LEU 131 HB2 -0.70 0.05 -0.11 -0.04 1.64 0.84 2kklA1 LEU 131 HB3 -1.62 -0.03 -0.09 -0.04 1.64 -0.15 2kklA1 LEU 131 HG -0.16 -0.03 -0.20 -0.04 1.64 1.21 2kklA1 LEU 131 HD13 -0.31 -0.02 -0.28 -0.04 0.93 0.28 2kklA1 LEU 131 HD23 -0.13 -0.00 -0.21 -0.04 0.89 0.50 2kklA1 ALA 132 H 0.02 0.18 0.13 -0.55 8.40 8.19 2kklA1 ALA 132 HA 0.19 0.11 0.62 -0.75 4.34 4.50 2kklA1 ALA 132 HB3 0.07 0.03 -0.11 -0.04 1.41 1.36 2kklA1 ASN 133 H 0.15 0.13 0.10 -0.55 8.53 8.37 2kklA1 ASN 133 HA 0.02 -0.05 0.46 -0.75 4.76 4.45 2kklA1 ASN 133 HB2 0.03 0.01 0.15 -0.04 2.88 3.04 2kklA1 ASN 133 HB3 0.05 0.04 0.11 -0.04 2.79 2.95 2kklA1 ASN 133 HD21 0.04 -0.00 0.01 -0.04 7.03 7.04 2kklA1 ASN 133 HD22 -0.20 0.04 0.07 -0.04 7.74 7.62 2kklA1 GLY 134 H -0.00 0.18 0.41 -0.55 8.43 8.47 2kklA1 GLY 134 HA2 0.02 -0.02 0.37 -0.51 4.01 3.87 2kklA1 GLY 134 HA3 0.04 0.09 0.65 -0.51 4.01 4.28 2kklA1 ASP 135 H 0.15 0.31 0.15 -0.55 8.40 8.46 2kklA1 ASP 135 HA 0.08 0.11 0.73 -0.75 4.63 4.80 2kklA1 ASP 135 HB2 0.24 0.06 0.20 -0.04 2.71 3.18 2kklA1 ASP 135 HB3 0.09 -0.05 0.04 -0.04 2.70 2.73 2kklA1 GLU 136 H 0.07 0.17 0.22 -0.55 8.60 8.52 2kklA1 GLU 136 HA 0.07 0.10 1.04 -0.75 4.29 4.75 2kklA1 GLU 136 HB2 0.06 0.07 0.01 -0.04 2.09 2.18 2kklA1 GLU 136 HB3 0.07 -0.07 0.16 -0.04 1.99 2.11 2kklA1 GLU 136 HG2 0.06 -0.02 -0.27 -0.04 2.34 2.07 2kklA1 GLU 136 HG3 0.05 0.05 0.02 -0.04 2.34 2.42 2kklA1 VAL 137 H 0.07 0.58 0.41 -0.55 8.24 8.75 2kklA1 VAL 137 HA 0.02 0.12 0.96 -0.75 4.13 4.47 2kklA1 VAL 137 HB 0.10 -0.02 -0.06 -0.04 2.12 2.11 2kklA1 VAL 137 HG13 0.08 -0.01 -0.23 -0.04 0.97 0.78 2kklA1 VAL 137 HG23 0.09 -0.01 -0.26 -0.04 0.95 0.73 2kklA1 GLN 138 H -0.14 0.29 0.21 -0.55 8.47 8.27 2kklA1 GLN 138 HA -0.02 0.09 1.04 -0.75 4.36 4.71 2kklA1 GLN 138 HB2 0.03 -0.03 -0.05 -0.04 2.15 2.05 2kklA1 GLN 138 HB3 -0.29 -0.03 0.15 -0.04 2.02 1.81 2kklA1 GLN 138 HG2 -0.04 0.02 -0.35 -0.04 2.40 1.99 2kklA1 GLN 138 HG3 0.02 0.10 -0.09 -0.04 2.39 2.37 2kklA1 GLN 138 HE21 0.10 0.14 -0.13 -0.04 6.97 7.05 2kklA1 GLN 138 HE22 0.14 -0.04 -0.08 -0.04 7.69 7.67 2kklA1 ILE 139 H -0.01 0.43 0.15 -0.55 8.25 8.27 2kklA1 ILE 139 HA -0.12 0.10 0.89 -0.75 4.18 4.30 2kklA1 ILE 139 HB -0.03 0.01 -0.01 -0.04 1.89 1.82 2kklA1 ILE 139 HG12 -0.02 0.02 -0.14 -0.04 1.49 1.31 2kklA1 ILE 139 HG13 -0.02 -0.06 -0.52 -0.04 1.21 0.57 2kklA1 ILE 139 HG23 -0.15 -0.03 -0.19 -0.04 0.93 0.52 2kklA1 ILE 139 HD13 0.06 0.00 -0.19 -0.04 0.88 0.71 2kklA1 GLY 140 H -0.20 0.14 0.07 -0.55 8.43 7.90 2kklA1 GLY 140 HA2 -0.12 0.04 0.33 -0.51 4.01 3.74 2kklA1 GLY 140 HA3 -0.13 -0.08 0.41 -0.51 4.01 3.70 2kklA1 LYS 141 H 0.05 0.05 0.20 -0.55 8.42 8.17 2kklA1 LYS 141 HA -0.06 0.18 0.67 -0.75 4.32 4.36 2kklA1 LYS 141 HB2 -0.23 -0.02 0.05 -0.04 1.87 1.62 2kklA1 LYS 141 HB3 -0.19 0.03 0.13 -0.04 1.79 1.72 2kklA1 LYS 141 HG2 -0.02 -0.14 -0.03 -0.04 1.46 1.22 2kklA1 LYS 141 HG3 -0.05 0.00 0.01 -0.04 1.46 1.37 2kklA1 LYS 141 HD2 -0.05 0.04 -0.01 -0.04 1.69 1.63 2kklA1 LYS 141 HD3 -0.02 0.09 -0.25 -0.04 1.68 1.46 2kklA1 LYS 141 HE2 -0.00 -0.04 -0.07 -0.04 2.99 2.83 2kklA1 LYS 141 HE3 -0.02 -0.00 -0.03 -0.04 2.99 2.90 2kklA1 PHE 142 H 0.18 0.24 0.02 -0.55 8.34 8.22 2kklA1 PHE 142 HA -0.01 0.15 0.80 -0.75 4.62 4.80 2kklA1 PHE 142 HB2 -0.06 0.04 0.07 -0.04 3.15 3.16 2kklA1 PHE 142 HB3 -0.01 0.01 -0.07 -0.04 3.06 2.96 2kklA1 PHE 142 HD2 -0.03 -0.04 -0.03 -0.04 7.28 7.15 2kklA1 PHE 142 HE2 -0.02 -0.07 -0.06 -0.04 7.38 7.19 2kklA1 PHE 142 HZ -0.02 0.04 -0.04 -0.04 7.32 7.25 2kklA1 ARG 143 H 0.11 0.35 0.23 -0.55 8.46 8.60 2kklA1 ARG 143 HA 0.05 0.10 1.00 -0.75 4.34 4.74 2kklA1 ARG 143 HB2 0.03 0.05 -0.03 -0.04 1.90 1.91 2kklA1 ARG 143 HB3 0.04 -0.06 0.23 -0.04 1.80 1.97 2kklA1 ARG 143 HG2 0.05 -0.05 -0.21 -0.04 1.67 1.42 2kklA1 ARG 143 HG3 0.05 0.04 0.01 -0.04 1.67 1.72 2kklA1 ARG 143 HD2 0.03 -0.03 -0.06 -0.04 3.22 3.12 2kklA1 ARG 143 HD3 0.04 0.00 -0.08 -0.04 3.22 3.14 2kklA1 LEU 144 H 0.06 0.60 0.40 -0.55 8.37 8.87 2kklA1 LEU 144 HA 0.07 0.18 0.94 -0.75 4.35 4.79 2kklA1 LEU 144 HB2 0.07 0.01 -0.08 -0.04 1.64 1.59 2kklA1 LEU 144 HB3 0.07 -0.03 -0.15 -0.04 1.64 1.49 2kklA1 LEU 144 HG 0.13 0.09 -0.41 -0.04 1.64 1.41 2kklA1 LEU 144 HD13 0.07 -0.04 -0.38 -0.04 0.93 0.54 2kklA1 LEU 144 HD23 0.08 0.00 -0.27 -0.04 0.89 0.67 2kklA1 VAL 145 H 0.04 0.42 0.32 -0.55 8.24 8.47 2kklA1 VAL 145 HA 0.07 -0.00 1.13 -0.75 4.13 4.58 2kklA1 VAL 145 HB 0.03 -0.03 0.01 -0.04 2.12 2.09 2kklA1 VAL 145 HG13 -0.01 0.03 0.11 -0.04 0.97 1.05 2kklA1 VAL 145 HG23 0.02 0.03 -0.09 -0.04 0.95 0.87 2kklA1 PHE 146 H 0.17 0.34 0.17 -0.55 8.34 8.47 2kklA1 PHE 146 HA -0.09 0.13 0.69 -0.75 4.62 4.59 2kklA1 PHE 146 HB2 -0.03 -0.04 -0.07 -0.04 3.15 2.97 2kklA1 PHE 146 HB3 -0.01 -0.01 0.08 -0.04 3.06 3.08 2kklA1 PHE 146 HD2 -0.13 0.07 -0.25 -0.04 7.28 6.94 2kklA1 PHE 146 HE2 -0.28 -0.03 -0.33 -0.04 7.38 6.70 2kklA1 PHE 146 HZ -0.10 -0.01 -0.18 -0.04 7.32 6.99 2kklA1 LEU 147 H -0.62 0.56 0.38 -0.55 8.37 8.14 2kklA1 LEU 147 HA -0.29 -0.08 0.96 -0.75 4.35 4.20 2kklA1 LEU 147 HB2 -0.25 0.06 0.07 -0.04 1.64 1.48 2kklA1 LEU 147 HB3 -0.24 0.04 0.08 -0.04 1.64 1.47 2kklA1 LEU 147 HG -0.11 -0.03 -0.64 -0.04 1.64 0.82 2kklA1 LEU 147 HD13 -0.09 0.00 -0.05 -0.04 0.93 0.75 2kklA1 LEU 147 HD23 -0.08 0.02 0.11 -0.04 0.89 0.90 2kklA1 THR 148 H -0.28 0.12 0.24 -0.55 8.28 7.81 2kklA1 THR 148 HA -0.30 0.18 0.96 -0.75 4.39 4.47 2kklA1 THR 148 HB -0.05 0.15 0.07 -0.04 4.32 4.44 2kklA1 THR 148 HG23 -0.20 -0.02 -0.26 -0.04 1.22 0.70 2kklA1 GLY 149 H -0.10 0.28 0.14 -0.55 8.43 8.20 2kklA1 GLY 149 HA2 -0.10 0.04 0.51 -0.51 4.01 3.95 2kklA1 GLY 149 HA3 -0.02 0.17 0.27 -0.51 4.01 3.93 2kklA1 HIS 150 H -0.22 0.18 0.29 -0.55 8.41 8.12 2kklA1 HIS 150 HA 0.00 0.09 0.57 -0.75 4.63 4.54 2kklA1 HIS 150 HB2 0.00 -0.18 0.11 -0.04 3.26 3.15 2kklA1 HIS 150 HB3 -0.00 0.03 0.11 -0.04 3.20 3.30 2kklA1 HIS 150 HD2 -0.01 0.00 0.04 -0.04 6.97 6.96 2kklA1 HIS 150 HE1 -0.02 0.05 0.05 -0.04 7.75 7.79 2kklA1 LYS 151 H 0.07 0.13 0.19 -0.55 8.42 8.26 2kklA1 LYS 151 HA 0.01 0.23 0.60 -0.75 4.32 4.40 2kklA1 LYS 151 HB2 0.01 -0.08 0.14 -0.04 1.87 1.90 2kklA1 LYS 151 HB3 -0.00 0.01 0.16 -0.04 1.79 1.91 2kklA1 LYS 151 HG2 0.02 0.07 0.03 -0.04 1.46 1.53 2kklA1 LYS 151 HG3 0.04 0.05 0.03 -0.04 1.46 1.53 2kklA1 LYS 151 HD2 0.02 0.05 0.04 -0.04 1.69 1.76 2kklA1 LYS 151 HD3 0.02 -0.03 0.06 -0.04 1.68 1.70 2kklA1 LYS 151 HE2 0.01 0.00 0.04 -0.04 2.99 3.00 2kklA1 LYS 151 HE3 0.01 -0.07 0.06 -0.04 2.99 2.94 2kklA1 GLN 152 H -0.13 -0.01 -0.29 -0.55 8.47 7.49 2kklA1 GLN 152 HA -0.19 0.01 0.23 -0.75 4.36 3.65 2kklA1 GLN 152 HB2 -0.16 0.18 -0.28 -0.04 2.15 1.84 2kklA1 GLN 152 HB3 -0.16 -0.02 0.16 -0.04 2.02 1.95 2kklA1 GLN 152 HG2 -0.63 -0.03 -0.01 -0.04 2.40 1.70 2kklA1 GLN 152 HG3 -0.89 0.03 -0.25 -0.04 2.39 1.24 2kklA1 GLN 152 HE21 -0.08 -0.03 -0.03 -0.04 6.97 6.79 2kklA1 GLN 152 HE22 -0.13 0.03 -0.03 -0.04 7.69 7.51 2kklA1 GLY 153 H -0.04 -0.19 -0.92 -0.55 8.43 6.74 2kklA1 GLY 153 HA2 -0.03 0.12 0.41 -0.51 4.01 4.01 2kklA1 GLY 153 HA3 -0.01 -0.10 0.32 -0.51 4.01 3.71 2kklA1 GLU 154 H -0.00 0.06 0.10 -0.55 8.60 8.22 2kklA1 GLU 154 HA -0.00 0.03 0.43 -0.75 4.29 4.00 2kklA1 GLU 154 HB2 0.01 0.04 0.15 -0.04 2.09 2.25 2kklA1 GLU 154 HB3 0.01 -0.08 0.07 -0.04 1.99 1.95 2kklA1 GLU 154 HG2 0.00 0.02 0.07 -0.04 2.34 2.39 2kklA1 GLU 154 HG3 0.00 -0.03 0.11 -0.04 2.34 2.38 2kklA1 ASP 155 H 0.00 0.12 0.16 -0.55 8.40 8.13 2kklA1 ASP 155 HA 0.02 0.18 0.58 -0.75 4.63 4.65 2kklA1 ASP 155 HB2 0.00 -0.02 0.13 -0.04 2.71 2.79 2kklA1 ASP 155 HB3 -0.01 0.09 0.05 -0.04 2.70 2.79 2kklA1 LEU 156 H 0.02 -0.04 -0.43 -0.55 8.37 7.37 2kklA1 LEU 156 HA 0.05 0.00 0.41 -0.75 4.35 4.06 2kklA1 LEU 156 HB2 0.03 0.01 0.04 -0.04 1.64 1.68 2kklA1 LEU 156 HB3 0.05 0.04 -0.03 -0.04 1.64 1.67 2kklA1 LEU 156 HG 0.02 -0.13 0.03 -0.04 1.64 1.52 2kklA1 LEU 156 HD13 0.02 0.01 0.00 -0.04 0.93 0.93 2kklA1 LEU 156 HD23 0.02 0.01 -0.05 -0.04 0.89 0.83 2kklA1 GLU 157 H 0.11 0.05 0.01 -0.55 8.60 8.21 2kklA1 GLU 157 HA 0.08 0.15 0.66 -0.75 4.29 4.42 2kklA1 GLU 157 HB2 0.21 -0.06 0.10 -0.04 2.09 2.30 2kklA1 GLU 157 HB3 0.14 0.02 0.07 -0.04 1.99 2.17 2kklA1 GLU 157 HG2 0.05 0.02 -0.03 -0.04 2.34 2.34 2kklA1 GLU 157 HG3 0.07 0.07 -0.81 -0.04 2.34 1.63 2kklA1 HIS 158 H 0.41 0.23 0.09 -0.55 8.41 8.60 2kklA1 HIS 158 HA 0.09 0.10 0.70 -0.75 4.63 4.77 2kklA1 HIS 158 HB2 0.06 -0.00 0.02 -0.04 3.26 3.30 2kklA1 HIS 158 HB3 0.06 0.09 -0.18 -0.04 3.20 3.12 2kklA1 HIS 158 HD2 0.05 0.00 -0.03 -0.04 6.97 6.95 2kklA1 HIS 158 HE1 0.06 0.02 0.04 -0.04 7.75 7.83 2kklA1 HIS 159 H 0.16 0.26 0.11 -0.55 8.41 8.39 2kklA1 HIS 159 HA -0.07 0.10 0.56 -0.75 4.63 4.46 2kklA1 HIS 159 HB2 -0.03 0.14 -0.11 -0.04 3.26 3.21 2kklA1 HIS 159 HB3 0.05 -0.06 -0.07 -0.04 3.20 3.08 2kklA1 HIS 159 HD2 0.09 -0.06 -0.26 -0.04 6.97 6.70 2kklA1 HIS 159 HE1 0.01 0.01 -0.02 -0.04 7.75 7.71 2kklA1 HIS 160 H -0.50 0.22 0.10 -0.55 8.41 7.68 2kklA1 HIS 160 HA -0.10 0.14 0.93 -0.75 4.63 4.85 2kklA1 HIS 160 HB2 -0.09 -0.00 0.02 -0.04 3.26 3.15 2kklA1 HIS 160 HB3 -0.16 0.03 0.22 -0.04 3.20 3.26 2kklA1 HIS 160 HD2 -0.01 0.08 0.06 -0.04 6.97 7.06 2kklA1 HIS 160 HE1 -0.05 -0.03 -0.02 -0.04 7.75 7.61 2kklA1 HIS 161 H -0.29 0.22 0.01 -0.55 8.41 7.81 2kklA1 HIS 161 HA -0.12 0.20 0.77 -0.75 4.63 4.73 2kklA1 HIS 161 HB2 0.04 0.01 0.17 -0.04 3.26 3.44 2kklA1 HIS 161 HB3 0.21 0.00 -0.03 -0.04 3.20 3.35 2kklA1 HIS 161 HD2 0.02 -0.01 0.09 -0.04 6.97 7.02 2kklA1 HIS 161 HE1 0.03 0.01 -0.00 -0.04 7.75 7.75 2kklA1 HIS 162 H -0.73 0.29 -0.41 -0.55 8.41 7.01 2kklA1 HIS 162 HA -0.19 0.10 0.71 -0.75 4.63 4.50 2kklA1 HIS 162 HB2 -0.54 0.02 -0.20 -0.04 3.26 2.50 2kklA1 HIS 162 HB3 -0.54 0.01 -0.03 -0.04 3.20 2.59 2kklA1 HIS 162 HD2 -0.09 0.04 0.04 -0.04 6.97 6.91 2kklA1 HIS 162 HE1 0.02 0.00 -0.04 -0.04 7.75 7.69 2kklA1 HIS 163 H -0.61 0.13 0.02 -0.55 8.41 7.41 2kklA1 HIS 163 HA -0.14 0.05 0.19 -0.75 4.63 3.97 2kklA1 HIS 163 HB2 0.12 -0.03 -0.09 -0.04 3.26 3.23 2kklA1 HIS 163 HB3 0.27 0.18 -0.13 -0.04 3.20 3.47 2kklA1 HIS 163 HD2 0.05 0.02 0.04 -0.04 6.97 7.04 2kklA1 HIS 163 HE1 0.01 -0.00 0.01 -0.04 7.75 7.72