============================================================================= 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 12.019 -10.981 31.815 -99.200 -91.000 PHE 6 1.000 12.110 -17.891 27.530 -99.200 -91.000 PHE 47 1.000 3.818 -8.219 1.402 -99.200 -91.000 HIS 59 0.900 2.165 -5.454 11.839 -99.200 -91.000 PHE 65 1.000 7.291 -10.617 9.896 -99.200 -91.000 HIS 75 0.900 6.151 4.574 8.023 -99.200 -91.000 PHE 78 1.000 -1.850 0.035 3.540 -99.200 -91.000 PHE 85 1.000 -8.998 -2.976 -0.872 -99.200 -91.000 TYR 97 0.840 6.262 9.893 0.489 -99.200 -91.000 PHE 119 1.000 12.839 -3.157 2.253 -99.200 -91.000 PHE 123 1.000 -4.166 -0.484 -4.061 -99.200 -91.000 HIS 127 0.900 -5.504 -7.481 -15.120 -99.200 -91.000 HIS 135 0.900 -32.760 -7.330 -7.909 -99.200 -91.000 HIS 136 0.900 -32.595 -5.712 -14.392 -99.200 -91.000 HIS 137 0.900 -39.324 -10.473 -8.737 -99.200 -91.000 HIS 138 0.900 -41.488 -3.737 -10.754 -99.200 -91.000 HIS 139 0.900 -44.471 -8.583 -7.824 -99.200 -91.000 HIS 140 0.900 -43.948 -6.141 -15.282 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kklA10 VAL 24 HA 0.03 -0.04 0.20 -0.75 4.13 3.57 2kklA10 VAL 24 HB 0.23 -0.04 -0.01 -0.04 2.12 2.26 2kklA10 VAL 24 HG13 0.08 -0.01 -0.03 -0.04 0.97 0.97 2kklA10 VAL 24 HG23 0.08 -0.00 0.03 -0.04 0.95 1.01 2kklA10 PHE 25 H -0.07 0.16 0.03 -0.55 8.34 7.91 2kklA10 PHE 25 HA 0.09 0.15 0.77 -0.75 4.62 4.88 2kklA10 PHE 25 HB2 0.05 -0.16 0.21 -0.04 3.15 3.22 2kklA10 PHE 25 HB3 0.05 0.00 0.03 -0.04 3.06 3.10 2kklA10 PHE 25 HD2 0.04 -0.11 0.07 -0.04 7.28 7.24 2kklA10 PHE 25 HE2 0.01 -0.03 0.03 -0.04 7.38 7.35 2kklA10 PHE 25 HZ 0.00 -0.05 0.01 -0.04 7.32 7.24 2kklA10 ARG 26 H 0.47 0.09 0.13 -0.55 8.46 8.60 2kklA10 ARG 26 HA 0.20 -0.07 0.42 -0.75 4.34 4.13 2kklA10 ARG 26 HB2 0.16 0.00 0.11 -0.04 1.90 2.14 2kklA10 ARG 26 HB3 0.26 0.01 0.13 -0.04 1.80 2.17 2kklA10 ARG 26 HG2 0.01 0.12 -0.22 -0.04 1.67 1.54 2kklA10 ARG 26 HG3 0.03 -0.15 0.04 -0.04 1.67 1.55 2kklA10 ARG 26 HD2 0.04 0.06 -0.03 -0.04 3.22 3.25 2kklA10 ARG 26 HD3 0.08 -0.02 -0.01 -0.04 3.22 3.23 2kklA10 ALA 27 H -0.54 -0.09 0.08 -0.55 8.40 7.30 2kklA10 ALA 27 HA -0.33 0.21 0.67 -0.75 4.34 4.13 2kklA10 ALA 27 HB3 -0.90 0.02 0.07 -0.04 1.41 0.56 2kklA10 ASP 28 H -0.89 0.14 0.19 -0.55 8.40 7.29 2kklA10 ASP 28 HA -0.21 0.24 0.79 -0.75 4.63 4.70 2kklA10 ASP 28 HB2 -0.21 -0.04 0.09 -0.04 2.71 2.51 2kklA10 ASP 28 HB3 -0.11 0.08 0.05 -0.04 2.70 2.68 2kklA10 PHE 29 H -1.48 -0.07 0.08 -0.55 8.34 6.31 2kklA10 PHE 29 HA -0.02 0.27 0.48 -0.75 4.62 4.60 2kklA10 PHE 29 HB2 -0.02 0.01 -0.08 -0.04 3.15 3.02 2kklA10 PHE 29 HB3 -0.03 0.04 0.02 -0.04 3.06 3.06 2kklA10 PHE 29 HD2 -0.04 -0.07 -0.08 -0.04 7.28 7.05 2kklA10 PHE 29 HE2 -0.09 0.06 0.00 -0.04 7.38 7.31 2kklA10 PHE 29 HZ -0.20 0.32 -0.03 -0.04 7.32 7.37 2kklA10 LEU 30 H -0.28 -0.18 -0.36 -0.55 8.37 7.01 2kklA10 LEU 30 HA 0.10 -0.13 0.24 -0.75 4.35 3.80 2kklA10 LEU 30 HB2 0.03 0.21 -0.32 -0.04 1.64 1.52 2kklA10 LEU 30 HB3 0.05 -0.03 0.09 -0.04 1.64 1.70 2kklA10 LEU 30 HG -0.02 -0.09 -0.05 -0.04 1.64 1.44 2kklA10 LEU 30 HD13 -0.12 0.01 -0.38 -0.04 0.93 0.39 2kklA10 LEU 30 HD23 0.01 0.00 -0.06 -0.04 0.89 0.80 2kklA10 SER 31 H 0.45 -0.10 -0.23 -0.55 8.46 8.03 2kklA10 SER 31 HA 0.05 -0.04 0.24 -0.75 4.49 3.98 2kklA10 SER 31 HB2 0.08 -0.03 -0.04 -0.04 3.95 3.92 2kklA10 SER 31 HB3 0.07 0.18 -0.16 -0.04 3.93 3.97 2kklA10 GLU 32 H 0.02 0.05 0.14 -0.55 8.60 8.26 2kklA10 GLU 32 HA 0.01 -0.08 0.37 -0.75 4.29 3.85 2kklA10 GLU 32 HB2 0.03 -0.08 -0.13 -0.04 2.09 1.87 2kklA10 GLU 32 HB3 0.04 0.36 0.15 -0.04 1.99 2.49 2kklA10 GLU 32 HG2 0.01 -0.00 0.08 -0.04 2.34 2.39 2kklA10 GLU 32 HG3 0.01 -0.02 0.22 -0.04 2.34 2.51 2kklA10 LEU 33 H 0.03 -0.19 -1.36 -0.55 8.37 6.30 2kklA10 LEU 33 HA 0.01 -0.03 0.16 -0.75 4.35 3.74 2kklA10 LEU 33 HB2 -0.00 0.17 -0.20 -0.04 1.64 1.56 2kklA10 LEU 33 HB3 -0.01 -0.11 0.10 -0.04 1.64 1.57 2kklA10 LEU 33 HG -0.02 -0.12 -0.27 -0.04 1.64 1.19 2kklA10 LEU 33 HD13 -0.03 0.01 -0.07 -0.04 0.93 0.80 2kklA10 LEU 33 HD23 -0.08 -0.00 -0.03 -0.04 0.89 0.73 2kklA10 ASP 34 H 0.01 0.01 0.07 -0.55 8.40 7.94 2kklA10 ASP 34 HA 0.02 -0.05 0.35 -0.75 4.63 4.18 2kklA10 ASP 34 HB2 0.01 -0.07 0.01 -0.04 2.71 2.62 2kklA10 ASP 34 HB3 0.01 0.12 0.03 -0.04 2.70 2.81 2kklA10 ALA 35 H 0.02 0.14 0.34 -0.55 8.40 8.35 2kklA10 ALA 35 HA 0.02 -0.00 0.38 -0.75 4.34 3.99 2kklA10 ALA 35 HB3 0.04 0.04 -0.00 -0.04 1.41 1.45 2kklA10 PRO 36 HA 0.01 0.04 0.47 -0.51 4.44 4.45 2kklA10 PRO 36 HB2 0.00 0.01 0.03 -0.04 2.28 2.29 2kklA10 PRO 36 HB3 0.00 -0.02 0.06 -0.04 2.02 2.03 2kklA10 PRO 36 HG2 -0.00 0.10 0.08 -0.04 2.03 2.17 2kklA10 PRO 36 HG3 0.00 -0.00 0.07 -0.04 2.03 2.06 2kklA10 PRO 36 HD2 0.00 0.14 0.22 -0.04 3.68 4.00 2kklA10 PRO 36 HD3 0.01 0.00 0.16 -0.04 3.65 3.78 2kklA10 ALA 37 H 0.01 0.07 0.19 -0.55 8.40 8.12 2kklA10 ALA 37 HA 0.01 0.22 0.68 -0.75 4.34 4.50 2kklA10 ALA 37 HB3 0.01 -0.00 0.08 -0.04 1.41 1.46 2kklA10 GLN 38 H 0.00 -0.04 -0.02 -0.55 8.47 7.86 2kklA10 GLN 38 HA 0.00 0.07 0.65 -0.75 4.36 4.33 2kklA10 GLN 38 HB2 0.00 -0.03 0.02 -0.04 2.15 2.10 2kklA10 GLN 38 HB3 0.00 -0.00 0.08 -0.04 2.02 2.06 2kklA10 GLN 38 HG2 0.00 0.01 0.01 -0.04 2.40 2.38 2kklA10 GLN 38 HG3 0.00 -0.07 0.10 -0.04 2.39 2.38 2kklA10 GLN 38 HE21 -0.00 -0.01 0.00 -0.04 6.97 6.92 2kklA10 GLN 38 HE22 -0.00 0.02 -0.09 -0.04 7.69 7.58 2kklA10 ALA 39 H -0.00 -0.07 0.23 -0.55 8.40 8.01 2kklA10 ALA 39 HA -0.01 0.17 0.73 -0.75 4.34 4.48 2kklA10 ALA 39 HB3 -0.02 0.04 -0.04 -0.04 1.41 1.35 2kklA10 GLY 40 H -0.00 -0.19 0.18 -0.55 8.43 7.87 2kklA10 GLY 40 HA2 -0.00 0.01 0.30 -0.51 4.01 3.80 2kklA10 GLY 40 HA3 -0.01 -0.01 0.42 -0.51 4.01 3.91 2kklA10 THR 41 H -0.01 0.06 0.20 -0.55 8.28 7.98 2kklA10 THR 41 HA -0.01 -0.10 0.43 -0.75 4.39 3.96 2kklA10 THR 41 HB -0.01 0.19 -0.01 -0.04 4.32 4.45 2kklA10 THR 41 HG23 -0.02 -0.00 0.06 -0.04 1.22 1.22 2kklA10 GLU 42 H -0.01 0.01 0.03 -0.55 8.60 8.08 2kklA10 GLU 42 HA -0.01 0.28 0.71 -0.75 4.29 4.52 2kklA10 GLU 42 HB2 -0.01 0.04 0.10 -0.04 2.09 2.17 2kklA10 GLU 42 HB3 -0.01 -0.01 -0.04 -0.04 1.99 1.88 2kklA10 GLU 42 HG2 -0.01 -0.12 0.02 -0.04 2.34 2.20 2kklA10 GLU 42 HG3 -0.01 0.02 -0.27 -0.04 2.34 2.04 2kklA10 SER 43 H -0.01 -0.10 -0.14 -0.55 8.46 7.66 2kklA10 SER 43 HA -0.01 0.02 0.40 -0.75 4.49 4.15 2kklA10 SER 43 HB2 -0.02 0.04 0.02 -0.04 3.95 3.95 2kklA10 SER 43 HB3 -0.01 -0.02 0.04 -0.04 3.93 3.89 2kklA10 ALA 44 H -0.02 0.05 0.00 -0.55 8.40 7.89 2kklA10 ALA 44 HA -0.03 0.07 0.47 -0.75 4.34 4.09 2kklA10 ALA 44 HB3 -0.03 0.06 -0.01 -0.04 1.41 1.38 2kklA10 VAL 45 H -0.02 0.08 0.08 -0.55 8.24 7.82 2kklA10 VAL 45 HA -0.02 0.05 0.66 -0.75 4.13 4.07 2kklA10 VAL 45 HB -0.01 -0.00 0.00 -0.04 2.12 2.07 2kklA10 VAL 45 HG13 -0.01 -0.02 0.01 -0.04 0.97 0.91 2kklA10 VAL 45 HG23 -0.02 0.01 0.05 -0.04 0.95 0.94 2kklA10 SER 46 H -0.01 0.04 0.16 -0.55 8.46 8.10 2kklA10 SER 46 HA -0.01 0.00 0.30 -0.75 4.49 4.02 2kklA10 SER 46 HB2 -0.01 -0.09 0.07 -0.04 3.95 3.87 2kklA10 SER 46 HB3 -0.01 -0.04 -0.06 -0.04 3.93 3.78 2kklA10 GLY 47 H -0.02 0.05 -0.06 -0.55 8.43 7.86 2kklA10 GLY 47 HA2 -0.04 0.21 0.54 -0.51 4.01 4.21 2kklA10 GLY 47 HA3 -0.04 -0.02 0.31 -0.51 4.01 3.76 2kklA10 VAL 48 H -0.03 0.16 0.11 -0.55 8.24 7.93 2kklA10 VAL 48 HA -0.04 0.06 0.70 -0.75 4.13 4.10 2kklA10 VAL 48 HB -0.09 0.01 -0.01 -0.04 2.12 2.00 2kklA10 VAL 48 HG13 -0.08 0.02 -0.05 -0.04 0.97 0.81 2kklA10 VAL 48 HG23 -0.03 0.00 0.07 -0.04 0.95 0.95 2kklA10 GLU 49 H 0.00 -0.07 0.20 -0.55 8.60 8.18 2kklA10 GLU 49 HA 0.07 0.14 0.52 -0.75 4.29 4.27 2kklA10 GLU 49 HB2 0.02 0.02 0.01 -0.04 2.09 2.10 2kklA10 GLU 49 HB3 0.01 0.08 -0.30 -0.04 1.99 1.75 2kklA10 GLU 49 HG2 -0.00 -0.04 -0.04 -0.04 2.34 2.22 2kklA10 GLU 49 HG3 0.01 0.07 -0.15 -0.04 2.34 2.22 2kklA10 GLY 50 H 0.01 0.09 0.17 -0.55 8.43 8.15 2kklA10 GLY 50 HA2 0.03 0.24 0.72 -0.51 4.01 4.49 2kklA10 GLY 50 HA3 0.01 0.02 0.29 -0.51 4.01 3.83 2kklA10 LEU 51 H 0.01 -0.24 -0.12 -0.55 8.37 7.47 2kklA10 LEU 51 HA -0.02 0.02 0.29 -0.75 4.35 3.89 2kklA10 LEU 51 HB2 -0.06 -0.15 0.04 -0.04 1.64 1.43 2kklA10 LEU 51 HB3 -0.05 0.01 0.05 -0.04 1.64 1.61 2kklA10 LEU 51 HG -0.13 -0.04 -0.13 -0.04 1.64 1.30 2kklA10 LEU 51 HD13 -0.04 0.03 -0.25 -0.04 0.93 0.63 2kklA10 LEU 51 HD23 -0.08 -0.02 -0.09 -0.04 0.89 0.67 2kklA10 PRO 52 HA 0.02 0.08 0.44 -0.51 4.44 4.47 2kklA10 PRO 52 HB2 0.03 0.00 -0.02 -0.04 2.28 2.25 2kklA10 PRO 52 HB3 0.02 0.00 0.14 -0.04 2.02 2.14 2kklA10 PRO 52 HG2 0.01 -0.03 0.04 -0.04 2.03 2.01 2kklA10 PRO 52 HG3 0.01 0.05 0.10 -0.04 2.03 2.15 2kklA10 PRO 52 HD2 -0.00 -0.01 0.11 -0.04 3.68 3.73 2kklA10 PRO 52 HD3 0.00 0.04 -0.15 -0.04 3.65 3.50 2kklA10 PRO 53 HA 0.05 0.10 0.51 -0.51 4.44 4.59 2kklA10 PRO 53 HB2 0.03 -0.02 0.03 -0.04 2.28 2.28 2kklA10 PRO 53 HB3 0.04 0.05 0.14 -0.04 2.02 2.21 2kklA10 PRO 53 HG2 0.03 0.02 0.09 -0.04 2.03 2.13 2kklA10 PRO 53 HG3 0.03 0.03 0.09 -0.04 2.03 2.14 2kklA10 PRO 53 HD2 0.03 0.07 0.25 -0.04 3.68 3.98 2kklA10 PRO 53 HD3 0.03 0.18 0.21 -0.04 3.65 4.03 2kklA10 GLY 54 H 0.08 0.14 0.20 -0.55 8.43 8.30 2kklA10 GLY 54 HA2 0.09 0.01 0.37 -0.51 4.01 3.96 2kklA10 GLY 54 HA3 0.06 0.13 0.57 -0.51 4.01 4.26 2kklA10 LEU 55 H 0.10 0.17 -0.38 -0.55 8.37 7.72 2kklA10 LEU 55 HA 0.28 0.19 0.85 -0.75 4.35 4.92 2kklA10 LEU 55 HB2 0.05 0.14 -0.18 -0.04 1.64 1.61 2kklA10 LEU 55 HB3 0.00 -0.07 -0.15 -0.04 1.64 1.38 2kklA10 LEU 55 HG 0.03 -0.05 -0.11 -0.04 1.64 1.47 2kklA10 LEU 55 HD13 0.01 0.02 -0.10 -0.04 0.93 0.82 2kklA10 LEU 55 HD23 0.14 0.02 -0.19 -0.04 0.89 0.82 2kklA10 ALA 56 H -0.22 0.26 0.20 -0.55 8.40 8.10 2kklA10 ALA 56 HA -0.28 0.13 0.81 -0.75 4.34 4.24 2kklA10 ALA 56 HB3 -0.55 0.01 -0.14 -0.04 1.41 0.69 2kklA10 LEU 57 H -0.44 0.50 0.32 -0.55 8.37 8.20 2kklA10 LEU 57 HA -0.18 0.15 0.92 -0.75 4.35 4.49 2kklA10 LEU 57 HB2 -0.11 -0.04 0.12 -0.04 1.64 1.57 2kklA10 LEU 57 HB3 -0.12 -0.05 0.05 -0.04 1.64 1.48 2kklA10 LEU 57 HG -0.19 -0.09 -0.12 -0.04 1.64 1.20 2kklA10 LEU 57 HD13 -0.22 0.04 -0.08 -0.04 0.93 0.63 2kklA10 LEU 57 HD23 -0.11 -0.01 -0.12 -0.04 0.89 0.60 2kklA10 LEU 58 H -0.01 0.32 0.31 -0.55 8.37 8.44 2kklA10 LEU 58 HA -0.05 0.35 1.03 -0.75 4.35 4.93 2kklA10 LEU 58 HB2 0.11 -0.04 0.04 -0.04 1.64 1.71 2kklA10 LEU 58 HB3 0.08 -0.01 -0.13 -0.04 1.64 1.54 2kklA10 LEU 58 HG 0.00 -0.01 -0.44 -0.04 1.64 1.15 2kklA10 LEU 58 HD13 -0.23 -0.00 -0.20 -0.04 0.93 0.46 2kklA10 LEU 58 HD23 0.12 0.04 -0.38 -0.04 0.89 0.64 2kklA10 VAL 59 H -0.00 0.43 0.32 -0.55 8.24 8.43 2kklA10 VAL 59 HA -0.02 0.35 1.06 -0.75 4.13 4.77 2kklA10 VAL 59 HB -0.02 -0.05 0.13 -0.04 2.12 2.13 2kklA10 VAL 59 HG13 -0.03 0.06 -0.05 -0.04 0.97 0.92 2kklA10 VAL 59 HG23 -0.07 0.01 -0.13 -0.04 0.95 0.72 2kklA10 VAL 60 H 0.02 0.49 0.24 -0.55 8.24 8.43 2kklA10 VAL 60 HA 0.08 0.18 0.65 -0.75 4.13 4.29 2kklA10 VAL 60 HB 0.04 0.08 0.29 -0.04 2.12 2.48 2kklA10 VAL 60 HG13 0.12 -0.02 -0.09 -0.04 0.97 0.93 2kklA10 VAL 60 HG23 0.11 0.01 0.01 -0.04 0.95 1.04 2kklA10 LYS 61 H 0.07 0.49 0.14 -0.55 8.42 8.56 2kklA10 LYS 61 HA 0.03 0.18 0.71 -0.75 4.32 4.48 2kklA10 LYS 61 HB2 0.03 0.03 -0.07 -0.04 1.87 1.82 2kklA10 LYS 61 HB3 0.04 -0.04 0.05 -0.04 1.79 1.79 2kklA10 LYS 61 HG2 0.02 -0.02 0.03 -0.04 1.46 1.45 2kklA10 LYS 61 HG3 0.02 -0.01 0.11 -0.04 1.46 1.54 2kklA10 LYS 61 HD2 0.02 0.05 -0.03 -0.04 1.69 1.69 2kklA10 LYS 61 HD3 0.02 -0.00 -0.06 -0.04 1.68 1.59 2kklA10 LYS 61 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 2kklA10 LYS 61 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 2kklA10 ARG 62 H 0.06 0.21 -0.51 -0.55 8.46 7.67 2kklA10 ARG 62 HA 0.03 0.19 0.86 -0.75 4.34 4.67 2kklA10 ARG 62 HB2 0.14 -0.01 -0.02 -0.04 1.90 1.97 2kklA10 ARG 62 HB3 0.06 -0.02 -0.01 -0.04 1.80 1.79 2kklA10 ARG 62 HG2 0.01 0.10 0.02 -0.04 1.67 1.77 2kklA10 ARG 62 HG3 0.06 -0.06 -0.29 -0.04 1.67 1.34 2kklA10 ARG 62 HD2 -0.04 0.16 0.10 -0.04 3.22 3.40 2kklA10 ARG 62 HD3 0.18 -0.08 0.06 -0.04 3.22 3.34 2kklA10 GLY 63 H 0.02 0.17 0.12 -0.55 8.43 8.20 2kklA10 GLY 63 HA2 0.02 0.10 0.43 -0.51 4.01 4.05 2kklA10 GLY 63 HA3 0.02 0.06 0.35 -0.51 4.01 3.93 2kklA10 PRO 64 HA 0.04 0.08 0.36 -0.51 4.44 4.41 2kklA10 PRO 64 HB2 0.11 0.01 -0.04 -0.04 2.28 2.32 2kklA10 PRO 64 HB3 0.06 0.06 0.08 -0.04 2.02 2.18 2kklA10 PRO 64 HG2 0.01 0.04 0.05 -0.04 2.03 2.09 2kklA10 PRO 64 HG3 0.02 0.07 0.08 -0.04 2.03 2.16 2kklA10 PRO 64 HD2 0.03 -0.03 0.08 -0.04 3.68 3.71 2kklA10 PRO 64 HD3 0.02 0.13 0.18 -0.04 3.65 3.94 2kklA10 ASN 65 H 0.10 0.00 -0.68 -0.55 8.53 7.41 2kklA10 ASN 65 HA 0.05 0.24 0.80 -0.75 4.76 5.09 2kklA10 ASN 65 HB2 0.21 -0.10 -0.01 -0.04 2.88 2.94 2kklA10 ASN 65 HB3 0.06 -0.03 0.16 -0.04 2.79 2.95 2kklA10 ASN 65 HD21 -0.35 -0.05 -0.03 -0.04 7.03 6.56 2kklA10 ASN 65 HD22 -0.13 0.01 -0.04 -0.04 7.74 7.54 2kklA10 ALA 66 H 0.04 0.51 -0.20 -0.55 8.40 8.20 2kklA10 ALA 66 HA 0.02 -0.02 0.53 -0.75 4.34 4.12 2kklA10 ALA 66 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 2kklA10 GLY 67 H -0.01 0.19 0.23 -0.55 8.43 8.29 2kklA10 GLY 67 HA2 -0.04 -0.04 0.35 -0.51 4.01 3.77 2kklA10 GLY 67 HA3 -0.03 0.18 0.72 -0.51 4.01 4.37 2kklA10 SER 68 H -0.04 0.29 -0.27 -0.55 8.46 7.89 2kklA10 SER 68 HA -0.19 0.07 0.47 -0.75 4.49 4.08 2kklA10 SER 68 HB2 -0.03 0.02 0.23 -0.04 3.95 4.13 2kklA10 SER 68 HB3 -0.19 -0.03 0.01 -0.04 3.93 3.69 2kklA10 ARG 69 H -0.43 0.23 0.29 -0.55 8.46 8.00 2kklA10 ARG 69 HA -0.19 0.31 0.96 -0.75 4.34 4.67 2kklA10 ARG 69 HB2 -0.18 0.01 0.05 -0.04 1.90 1.74 2kklA10 ARG 69 HB3 -0.14 -0.07 -0.02 -0.04 1.80 1.53 2kklA10 ARG 69 HG2 -0.10 -0.01 -0.06 -0.04 1.67 1.46 2kklA10 ARG 69 HG3 -0.12 0.23 -0.56 -0.04 1.67 1.18 2kklA10 ARG 69 HD2 -0.09 -0.08 -0.08 -0.04 3.22 2.92 2kklA10 ARG 69 HD3 -0.07 -0.05 -0.06 -0.04 3.22 3.00 2kklA10 PHE 70 H -0.03 0.33 0.29 -0.55 8.34 8.38 2kklA10 PHE 70 HA -0.06 0.22 0.92 -0.75 4.62 4.94 2kklA10 PHE 70 HB2 -0.10 -0.11 0.07 -0.04 3.15 2.97 2kklA10 PHE 70 HB3 -0.09 0.01 -0.12 -0.04 3.06 2.83 2kklA10 PHE 70 HD2 -0.04 0.07 -0.10 -0.04 7.28 7.17 2kklA10 PHE 70 HE2 -0.02 0.04 -0.02 -0.04 7.38 7.35 2kklA10 PHE 70 HZ -0.04 0.02 -0.04 -0.04 7.32 7.22 2kklA10 LEU 71 H 0.06 0.23 0.15 -0.55 8.37 8.26 2kklA10 LEU 71 HA -0.06 0.17 0.86 -0.75 4.35 4.56 2kklA10 LEU 71 HB2 -0.04 0.04 -0.01 -0.04 1.64 1.58 2kklA10 LEU 71 HB3 -0.01 -0.00 0.13 -0.04 1.64 1.71 2kklA10 LEU 71 HG -0.02 -0.05 -0.30 -0.04 1.64 1.23 2kklA10 LEU 71 HD13 -0.06 0.01 -0.08 -0.04 0.93 0.76 2kklA10 LEU 71 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.79 2kklA10 LEU 72 H -0.13 0.47 0.20 -0.55 8.37 8.37 2kklA10 LEU 72 HA -0.07 0.09 0.69 -0.75 4.35 4.31 2kklA10 LEU 72 HB2 -0.41 0.02 0.29 -0.04 1.64 1.49 2kklA10 LEU 72 HB3 -0.20 0.03 0.11 -0.04 1.64 1.54 2kklA10 LEU 72 HG -0.22 0.07 -0.05 -0.04 1.64 1.41 2kklA10 LEU 72 HD13 -0.38 -0.02 -0.16 -0.04 0.93 0.32 2kklA10 LEU 72 HD23 -0.25 -0.00 -0.22 -0.04 0.89 0.38 2kklA10 ASP 73 H 0.00 0.37 -0.25 -0.55 8.40 7.98 2kklA10 ASP 73 HA 0.06 0.18 0.60 -0.75 4.63 4.73 2kklA10 ASP 73 HB2 0.01 -0.03 -0.04 -0.04 2.71 2.61 2kklA10 ASP 73 HB3 0.02 0.01 0.06 -0.04 2.70 2.75 2kklA10 GLN 74 H 0.08 0.22 -0.72 -0.55 8.47 7.50 2kklA10 GLN 74 HA 0.05 0.15 0.71 -0.75 4.36 4.51 2kklA10 GLN 74 HB2 0.02 0.05 -0.20 -0.04 2.15 1.97 2kklA10 GLN 74 HB3 0.03 -0.03 -0.19 -0.04 2.02 1.78 2kklA10 GLN 74 HG2 0.04 -0.22 -0.14 -0.04 2.40 2.04 2kklA10 GLN 74 HG3 0.03 -0.03 0.11 -0.04 2.39 2.46 2kklA10 GLN 74 HE21 0.01 -0.12 0.11 -0.04 6.97 6.94 2kklA10 GLN 74 HE22 -0.00 0.00 0.07 -0.04 7.69 7.72 2kklA10 ALA 75 H 0.05 0.15 0.09 -0.55 8.40 8.14 2kklA10 ALA 75 HA 0.07 0.09 0.39 -0.75 4.34 4.14 2kklA10 ALA 75 HB3 0.03 0.01 0.11 -0.04 1.41 1.52 2kklA10 ILE 76 H 0.05 0.08 -0.06 -0.55 8.25 7.77 2kklA10 ILE 76 HA 0.09 0.34 0.97 -0.75 4.18 4.83 2kklA10 ILE 76 HB 0.03 -0.05 0.12 -0.04 1.89 1.94 2kklA10 ILE 76 HG12 0.04 0.05 0.04 -0.04 1.49 1.58 2kklA10 ILE 76 HG13 0.04 -0.14 -0.35 -0.04 1.21 0.72 2kklA10 ILE 76 HG23 0.04 0.05 -0.10 -0.04 0.93 0.88 2kklA10 ILE 76 HD13 0.02 0.00 -0.02 -0.04 0.88 0.84 2kklA10 THR 77 H 0.14 0.43 0.15 -0.55 8.28 8.45 2kklA10 THR 77 HA -0.01 0.13 0.93 -0.75 4.39 4.69 2kklA10 THR 77 HB 0.04 -0.01 0.06 -0.04 4.32 4.37 2kklA10 THR 77 HG23 -0.06 -0.01 -0.08 -0.04 1.22 1.03 2kklA10 SER 78 H -0.12 0.17 0.15 -0.55 8.46 8.11 2kklA10 SER 78 HA 0.04 0.06 0.74 -0.75 4.49 4.58 2kklA10 SER 78 HB2 -0.78 0.04 -0.05 -0.04 3.95 3.12 2kklA10 SER 78 HB3 0.04 0.06 0.03 -0.04 3.93 4.02 2kklA10 ALA 79 H 0.15 0.39 0.26 -0.55 8.40 8.66 2kklA10 ALA 79 HA 0.14 0.14 0.82 -0.75 4.34 4.68 2kklA10 ALA 79 HB3 0.17 -0.04 -0.04 -0.04 1.41 1.46 2kklA10 GLY 80 H 0.25 0.22 0.00 -0.55 8.43 8.36 2kklA10 GLY 80 HA2 -0.09 -0.02 0.27 -0.51 4.01 3.67 2kklA10 GLY 80 HA3 -0.12 0.33 0.84 -0.51 4.01 4.55 2kklA10 ARG 81 H -0.51 0.25 0.21 -0.55 8.46 7.86 2kklA10 ARG 81 HA -0.19 0.15 0.88 -0.75 4.34 4.43 2kklA10 ARG 81 HB2 -0.19 0.03 -0.06 -0.04 1.90 1.65 2kklA10 ARG 81 HB3 -0.16 -0.08 0.14 -0.04 1.80 1.65 2kklA10 ARG 81 HG2 0.03 0.01 -0.27 -0.04 1.67 1.40 2kklA10 ARG 81 HG3 0.08 0.03 -0.03 -0.04 1.67 1.71 2kklA10 ARG 81 HD2 -0.03 -0.05 -0.04 -0.04 3.22 3.06 2kklA10 ARG 81 HD3 0.04 0.01 -0.07 -0.04 3.22 3.16 2kklA10 HIS 82 H 0.30 0.34 0.11 -0.55 8.41 8.62 2kklA10 HIS 82 HA 0.08 0.05 0.39 -0.75 4.63 4.39 2kklA10 HIS 82 HB2 0.06 -0.01 -0.28 -0.04 3.26 2.99 2kklA10 HIS 82 HB3 0.05 0.01 0.04 -0.04 3.20 3.25 2kklA10 HIS 82 HD2 0.04 -0.03 -0.20 -0.04 6.97 6.73 2kklA10 HIS 82 HE1 0.02 -0.20 -0.38 -0.04 7.75 7.14 2kklA10 PRO 83 HA 0.03 0.12 0.42 -0.51 4.44 4.51 2kklA10 PRO 83 HB2 0.03 0.03 0.10 -0.04 2.28 2.40 2kklA10 PRO 83 HB3 0.04 0.06 0.10 -0.04 2.02 2.17 2kklA10 PRO 83 HG2 0.06 -0.09 0.15 -0.04 2.03 2.11 2kklA10 PRO 83 HG3 0.05 0.06 0.09 -0.04 2.03 2.20 2kklA10 PRO 83 HD2 0.16 0.13 0.15 -0.04 3.68 4.07 2kklA10 PRO 83 HD3 0.10 0.13 0.13 -0.04 3.65 3.98 2kklA10 ASP 84 H 0.04 0.09 0.04 -0.55 8.40 8.02 2kklA10 ASP 84 HA 0.00 0.11 0.56 -0.75 4.63 4.55 2kklA10 ASP 84 HB2 0.01 -0.03 0.21 -0.04 2.71 2.86 2kklA10 ASP 84 HB3 0.00 0.00 0.06 -0.04 2.70 2.72 2kklA10 SER 85 H 0.01 0.40 0.08 -0.55 8.46 8.41 2kklA10 SER 85 HA -0.07 -0.06 0.52 -0.75 4.49 4.12 2kklA10 SER 85 HB2 -0.35 -0.01 0.04 -0.04 3.95 3.60 2kklA10 SER 85 HB3 -0.26 -0.00 -0.56 -0.04 3.93 3.07 2kklA10 ASP 86 H -0.02 0.10 0.11 -0.55 8.40 8.03 2kklA10 ASP 86 HA 0.08 0.09 0.43 -0.75 4.63 4.47 2kklA10 ASP 86 HB2 -0.02 -0.07 0.09 -0.04 2.71 2.67 2kklA10 ASP 86 HB3 0.11 -0.04 0.05 -0.04 2.70 2.78 2kklA10 ILE 87 H -0.08 0.04 -0.21 -0.55 8.25 7.45 2kklA10 ILE 87 HA -0.68 0.07 0.60 -0.75 4.18 3.41 2kklA10 ILE 87 HB -0.09 0.17 0.17 -0.04 1.89 2.10 2kklA10 ILE 87 HG12 -0.20 -0.06 -0.08 -0.04 1.49 1.12 2kklA10 ILE 87 HG13 -0.25 -0.01 -0.15 -0.04 1.21 0.76 2kklA10 ILE 87 HG23 -0.44 -0.03 -0.12 -0.04 0.93 0.30 2kklA10 ILE 87 HD13 -0.74 -0.00 -0.27 -0.04 0.88 -0.18 2kklA10 PHE 88 H 0.06 0.17 0.06 -0.55 8.34 8.08 2kklA10 PHE 88 HA 0.06 0.26 0.86 -0.75 4.62 5.05 2kklA10 PHE 88 HB2 0.07 0.16 -0.09 -0.04 3.15 3.25 2kklA10 PHE 88 HB3 0.09 -0.04 0.21 -0.04 3.06 3.28 2kklA10 PHE 88 HD2 0.06 0.03 0.10 -0.04 7.28 7.43 2kklA10 PHE 88 HE2 0.01 -0.04 0.00 -0.04 7.38 7.30 2kklA10 PHE 88 HZ 0.00 -0.02 -0.03 -0.04 7.32 7.23 2kklA10 LEU 89 H -0.21 0.35 0.04 -0.55 8.37 8.00 2kklA10 LEU 89 HA -0.30 0.13 0.82 -0.75 4.35 4.25 2kklA10 LEU 89 HB2 -0.19 0.00 0.12 -0.04 1.64 1.54 2kklA10 LEU 89 HB3 -0.27 -0.05 -0.05 -0.04 1.64 1.23 2kklA10 LEU 89 HG -0.23 -0.08 -0.22 -0.04 1.64 1.07 2kklA10 LEU 89 HD13 -0.16 -0.01 -0.12 -0.04 0.93 0.59 2kklA10 LEU 89 HD23 -0.26 0.03 -0.12 -0.04 0.89 0.50 2kklA10 ASP 90 H -0.38 0.23 0.05 -0.55 8.40 7.75 2kklA10 ASP 90 HA -0.31 0.15 0.62 -0.75 4.63 4.34 2kklA10 ASP 90 HB2 -0.18 -0.00 0.20 -0.04 2.71 2.69 2kklA10 ASP 90 HB3 -0.12 -0.01 0.08 -0.04 2.70 2.60 2kklA10 ASP 91 H -0.12 0.51 0.08 -0.55 8.40 8.32 2kklA10 ASP 91 HA 0.00 0.14 0.66 -0.75 4.63 4.68 2kklA10 ASP 91 HB2 0.05 -0.02 -0.11 -0.04 2.71 2.60 2kklA10 ASP 91 HB3 0.13 -0.16 0.04 -0.04 2.70 2.67 2kklA10 VAL 92 H 0.01 0.18 0.12 -0.55 8.24 8.01 2kklA10 VAL 92 HA -0.01 0.16 0.41 -0.75 4.13 3.94 2kklA10 VAL 92 HB 0.00 0.04 0.04 -0.04 2.12 2.16 2kklA10 VAL 92 HG13 -0.00 0.02 0.02 -0.04 0.97 0.97 2kklA10 VAL 92 HG23 0.01 -0.01 -0.04 -0.04 0.95 0.86 2kklA10 THR 93 H 0.03 -0.01 -0.25 -0.55 8.28 7.50 2kklA10 THR 93 HA 0.01 0.11 0.36 -0.75 4.39 4.11 2kklA10 THR 93 HB -0.00 -0.06 0.02 -0.04 4.32 4.24 2kklA10 THR 93 HG23 -0.02 0.01 0.01 -0.04 1.22 1.18 2kklA10 VAL 94 H 0.00 0.11 -0.46 -0.55 8.24 7.35 2kklA10 VAL 94 HA -0.10 0.01 0.77 -0.75 4.13 4.05 2kklA10 VAL 94 HB -0.07 0.12 0.09 -0.04 2.12 2.22 2kklA10 VAL 94 HG13 -0.07 0.04 -0.13 -0.04 0.97 0.76 2kklA10 VAL 94 HG23 -0.02 -0.04 -0.18 -0.04 0.95 0.66 2kklA10 SER 95 H 0.11 0.04 0.12 -0.55 8.46 8.18 2kklA10 SER 95 HA 0.01 0.17 0.42 -0.75 4.49 4.33 2kklA10 SER 95 HB2 0.11 -0.06 0.03 -0.04 3.95 3.98 2kklA10 SER 95 HB3 0.03 -0.09 0.12 -0.04 3.93 3.94 2kklA10 ARG 96 H -0.02 0.14 0.16 -0.55 8.46 8.19 2kklA10 ARG 96 HA -0.15 -0.04 0.54 -0.75 4.34 3.93 2kklA10 ARG 96 HB2 -0.05 0.02 0.18 -0.04 1.90 2.01 2kklA10 ARG 96 HB3 -0.02 -0.06 0.14 -0.04 1.80 1.81 2kklA10 ARG 96 HG2 -0.05 0.00 -0.11 -0.04 1.67 1.47 2kklA10 ARG 96 HG3 -0.13 0.18 0.19 -0.04 1.67 1.87 2kklA10 ARG 96 HD2 0.00 0.04 0.02 -0.04 3.22 3.24 2kklA10 ARG 96 HD3 -0.02 -0.03 0.04 -0.04 3.22 3.17 2kklA10 ARG 97 H 0.01 0.01 -0.20 -0.55 8.46 7.73 2kklA10 ARG 97 HA 0.10 0.31 0.79 -0.75 4.34 4.78 2kklA10 ARG 97 HB2 0.02 -0.04 0.07 -0.04 1.90 1.90 2kklA10 ARG 97 HB3 0.03 0.00 0.08 -0.04 1.80 1.87 2kklA10 ARG 97 HG2 0.12 0.08 -0.08 -0.04 1.67 1.74 2kklA10 ARG 97 HG3 0.05 -0.06 -0.38 -0.04 1.67 1.23 2kklA10 ARG 97 HD2 0.03 -0.03 -0.04 -0.04 3.22 3.14 2kklA10 ARG 97 HD3 0.04 -0.00 -0.04 -0.04 3.22 3.17 2kklA10 HIS 98 H 0.12 0.48 -0.25 -0.55 8.41 8.21 2kklA10 HIS 98 HA -0.01 -0.04 0.42 -0.75 4.63 4.24 2kklA10 HIS 98 HB2 -0.01 -0.13 0.16 -0.04 3.26 3.24 2kklA10 HIS 98 HB3 -0.00 0.10 0.06 -0.04 3.20 3.31 2kklA10 HIS 98 HD2 0.01 0.03 0.13 -0.04 6.97 7.09 2kklA10 HIS 98 HE1 -0.01 0.12 -0.25 -0.04 7.75 7.57 2kklA10 ALA 99 H 0.10 0.33 -0.03 -0.55 8.40 8.26 2kklA10 ALA 99 HA -0.11 0.05 0.82 -0.75 4.34 4.34 2kklA10 ALA 99 HB3 -0.04 0.00 -0.06 -0.04 1.41 1.28 2kklA10 GLU 100 H -0.23 0.50 0.33 -0.55 8.60 8.66 2kklA10 GLU 100 HA -0.04 0.13 0.95 -0.75 4.29 4.58 2kklA10 GLU 100 HB2 -0.04 -0.01 -0.14 -0.04 2.09 1.86 2kklA10 GLU 100 HB3 -0.08 -0.01 -0.02 -0.04 1.99 1.85 2kklA10 GLU 100 HG2 -0.00 -0.01 -0.11 -0.04 2.34 2.18 2kklA10 GLU 100 HG3 0.02 0.08 -0.05 -0.04 2.34 2.34 2kklA10 PHE 101 H 0.13 0.46 0.25 -0.55 8.34 8.64 2kklA10 PHE 101 HA 0.00 0.22 1.09 -0.75 4.62 5.17 2kklA10 PHE 101 HB2 0.00 0.03 0.23 -0.04 3.15 3.37 2kklA10 PHE 101 HB3 0.04 0.04 0.04 -0.04 3.06 3.14 2kklA10 PHE 101 HD2 -0.03 0.17 -0.11 -0.04 7.28 7.27 2kklA10 PHE 101 HE2 -0.06 -0.03 -0.21 -0.04 7.38 7.04 2kklA10 PHE 101 HZ -0.03 -0.03 -0.21 -0.04 7.32 7.01 2kklA10 ARG 102 H 0.13 0.51 0.28 -0.55 8.46 8.83 2kklA10 ARG 102 HA 0.09 0.18 0.99 -0.75 4.34 4.84 2kklA10 ARG 102 HB2 0.02 -0.04 -0.03 -0.04 1.90 1.81 2kklA10 ARG 102 HB3 0.03 0.05 -0.08 -0.04 1.80 1.76 2kklA10 ARG 102 HG2 0.03 0.04 -0.08 -0.04 1.67 1.61 2kklA10 ARG 102 HG3 0.01 -0.08 -0.53 -0.04 1.67 1.03 2kklA10 ARG 102 HD2 -0.01 -0.01 -0.13 -0.04 3.22 3.02 2kklA10 ARG 102 HD3 0.00 0.01 -0.09 -0.04 3.22 3.10 2kklA10 LEU 103 H 0.06 0.25 0.21 -0.55 8.37 8.34 2kklA10 LEU 103 HA -0.01 0.10 0.85 -0.75 4.35 4.53 2kklA10 LEU 103 HB2 0.08 0.11 0.10 -0.04 1.64 1.89 2kklA10 LEU 103 HB3 0.01 -0.10 0.20 -0.04 1.64 1.72 2kklA10 LEU 103 HG -0.11 -0.05 -0.47 -0.04 1.64 0.97 2kklA10 LEU 103 HD13 -0.53 0.02 -0.28 -0.04 0.93 0.10 2kklA10 LEU 103 HD23 -0.06 0.01 -0.14 -0.04 0.89 0.66 2kklA10 GLU 104 H -0.09 0.63 0.25 -0.55 8.60 8.85 2kklA10 GLU 104 HA -0.03 0.14 0.88 -0.75 4.29 4.51 2kklA10 GLU 104 HB2 -0.02 0.02 -0.14 -0.04 2.09 1.91 2kklA10 GLU 104 HB3 -0.04 0.03 0.08 -0.04 1.99 2.02 2kklA10 GLU 104 HG2 -0.02 -0.00 -0.06 -0.04 2.34 2.22 2kklA10 GLU 104 HG3 -0.03 -0.02 -0.15 -0.04 2.34 2.10 2kklA10 ASN 105 H -0.04 0.17 0.08 -0.55 8.53 8.20 2kklA10 ASN 105 HA -0.04 0.03 0.39 -0.75 4.76 4.39 2kklA10 ASN 105 HB2 -0.03 -0.00 -0.02 -0.04 2.88 2.79 2kklA10 ASN 105 HB3 -0.05 0.02 0.01 -0.04 2.79 2.73 2kklA10 ASN 105 HD21 -0.02 -0.01 -0.02 -0.04 7.03 6.94 2kklA10 ASN 105 HD22 -0.02 0.01 -0.03 -0.04 7.74 7.66 2kklA10 ASN 106 H -0.08 0.21 0.47 -0.55 8.53 8.59 2kklA10 ASN 106 HA -0.15 0.12 0.52 -0.75 4.76 4.50 2kklA10 ASN 106 HB2 -0.06 0.01 -0.24 -0.04 2.88 2.56 2kklA10 ASN 106 HB3 -0.06 -0.03 0.05 -0.04 2.79 2.71 2kklA10 ASN 106 HD21 -0.02 -0.03 0.05 -0.04 7.03 6.99 2kklA10 ASN 106 HD22 -0.02 -0.03 0.06 -0.04 7.74 7.71 2kklA10 GLU 107 H -0.16 0.71 0.31 -0.55 8.60 8.92 2kklA10 GLU 107 HA -0.19 0.13 0.91 -0.75 4.29 4.39 2kklA10 GLU 107 HB2 -0.02 0.09 0.07 -0.04 2.09 2.19 2kklA10 GLU 107 HB3 -0.04 0.01 -0.02 -0.04 1.99 1.91 2kklA10 GLU 107 HG2 -0.06 -0.11 0.15 -0.04 2.34 2.28 2kklA10 GLU 107 HG3 -0.05 -0.02 0.11 -0.04 2.34 2.33 2kklA10 PHE 108 H -0.00 0.13 0.14 -0.55 8.34 8.05 2kklA10 PHE 108 HA 0.03 0.12 0.64 -0.75 4.62 4.66 2kklA10 PHE 108 HB2 -0.06 -0.07 0.05 -0.04 3.15 3.03 2kklA10 PHE 108 HB3 0.03 0.04 0.02 -0.04 3.06 3.10 2kklA10 PHE 108 HD2 0.15 -0.00 -0.05 -0.04 7.28 7.33 2kklA10 PHE 108 HE2 0.07 0.05 -0.16 -0.04 7.38 7.30 2kklA10 PHE 108 HZ 0.04 0.18 0.15 -0.04 7.32 7.65 2kklA10 ASN 109 H 0.18 0.50 0.42 -0.55 8.53 9.09 2kklA10 ASN 109 HA 0.02 0.11 1.04 -0.75 4.76 5.18 2kklA10 ASN 109 HB2 0.03 0.08 0.10 -0.04 2.88 3.05 2kklA10 ASN 109 HB3 -0.00 -0.02 0.05 -0.04 2.79 2.78 2kklA10 ASN 109 HD21 -0.01 -0.03 -0.12 -0.04 7.03 6.84 2kklA10 ASN 109 HD22 -0.01 -0.03 -0.09 -0.04 7.74 7.56 2kklA10 VAL 110 H -0.03 0.60 0.35 -0.55 8.24 8.61 2kklA10 VAL 110 HA -0.28 0.21 1.04 -0.75 4.13 4.35 2kklA10 VAL 110 HB -0.00 -0.01 -0.14 -0.04 2.12 1.92 2kklA10 VAL 110 HG13 -0.05 0.02 -0.07 -0.04 0.97 0.83 2kklA10 VAL 110 HG23 -0.35 -0.00 -0.21 -0.04 0.95 0.34 2kklA10 VAL 111 H -0.28 0.57 0.33 -0.55 8.24 8.30 2kklA10 VAL 111 HA -0.09 0.23 0.99 -0.75 4.13 4.51 2kklA10 VAL 111 HB -0.10 -0.04 0.09 -0.04 2.12 2.03 2kklA10 VAL 111 HG13 -0.06 0.04 -0.11 -0.04 0.97 0.80 2kklA10 VAL 111 HG23 -0.05 -0.01 -0.17 -0.04 0.95 0.68 2kklA10 ASP 112 H -0.07 0.40 0.17 -0.55 8.40 8.35 2kklA10 ASP 112 HA -0.12 -0.01 0.98 -0.75 4.63 4.73 2kklA10 ASP 112 HB2 -0.07 -0.19 0.24 -0.04 2.71 2.66 2kklA10 ASP 112 HB3 -0.05 0.05 0.15 -0.04 2.70 2.81 2kklA10 VAL 113 H -0.14 0.26 0.31 -0.55 8.24 8.12 2kklA10 VAL 113 HA -0.07 0.21 0.78 -0.75 4.13 4.30 2kklA10 VAL 113 HB -0.05 -0.03 0.13 -0.04 2.12 2.13 2kklA10 VAL 113 HG13 -0.06 0.01 -0.17 -0.04 0.97 0.71 2kklA10 VAL 113 HG23 -0.07 -0.01 -0.13 -0.04 0.95 0.69 2kklA10 GLY 114 H -0.21 -0.00 0.04 -0.55 8.43 7.71 2kklA10 GLY 114 HA2 -0.17 0.05 0.63 -0.51 4.01 4.01 2kklA10 GLY 114 HA3 -0.40 -0.11 0.45 -0.51 4.01 3.44 2kklA10 SER 115 H -0.07 0.24 0.22 -0.55 8.46 8.31 2kklA10 SER 115 HA -0.04 0.15 0.28 -0.75 4.49 4.13 2kklA10 SER 115 HB2 -0.03 0.05 0.12 -0.04 3.95 4.05 2kklA10 SER 115 HB3 -0.02 -0.07 0.06 -0.04 3.93 3.86 2kklA10 LEU 116 H -0.03 -0.02 -0.13 -0.55 8.37 7.64 2kklA10 LEU 116 HA -0.00 0.08 0.39 -0.75 4.35 4.07 2kklA10 LEU 116 HB2 0.01 -0.02 0.09 -0.04 1.64 1.68 2kklA10 LEU 116 HB3 0.02 -0.11 0.06 -0.04 1.64 1.57 2kklA10 LEU 116 HG 0.03 0.04 -0.22 -0.04 1.64 1.45 2kklA10 LEU 116 HD13 0.01 0.01 0.06 -0.04 0.93 0.96 2kklA10 LEU 116 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.86 2kklA10 ASN 117 H -0.02 -0.14 -0.41 -0.55 8.53 7.41 2kklA10 ASN 117 HA 0.04 0.20 0.76 -0.75 4.76 5.01 2kklA10 ASN 117 HB2 0.10 -0.02 -0.16 -0.04 2.88 2.76 2kklA10 ASN 117 HB3 0.22 -0.26 0.15 -0.04 2.79 2.86 2kklA10 ASN 117 HD21 0.24 -0.14 -0.02 -0.04 7.03 7.07 2kklA10 ASN 117 HD22 0.23 -0.00 -0.04 -0.04 7.74 7.89 2kklA10 GLY 118 H -0.05 -0.11 0.13 -0.55 8.43 7.85 2kklA10 GLY 118 HA2 -0.33 -0.19 0.53 -0.51 4.01 3.51 2kklA10 GLY 118 HA3 -0.06 0.32 0.70 -0.51 4.01 4.46 2kklA10 THR 119 H -0.05 -0.02 0.22 -0.55 8.28 7.88 2kklA10 THR 119 HA 0.03 0.16 0.56 -0.75 4.39 4.38 2kklA10 THR 119 HB -0.06 -0.03 -0.02 -0.04 4.32 4.17 2kklA10 THR 119 HG23 -0.12 0.03 -0.06 -0.04 1.22 1.03 2kklA10 TYR 120 H -0.49 0.24 0.23 -0.55 8.29 7.72 2kklA10 TYR 120 HA -0.00 0.13 0.61 -0.75 4.56 4.54 2kklA10 TYR 120 HB2 0.01 -0.11 -0.28 -0.04 3.06 2.64 2kklA10 TYR 120 HB3 0.01 0.18 -0.23 -0.04 2.98 2.90 2kklA10 TYR 120 HD2 0.03 0.00 -0.30 -0.04 7.15 6.83 2kklA10 TYR 120 HE2 0.03 -0.00 -0.05 -0.04 6.85 6.78 2kklA10 VAL 121 H 0.16 0.40 -0.05 -0.55 8.24 8.20 2kklA10 VAL 121 HA 0.04 0.19 0.97 -0.75 4.13 4.56 2kklA10 VAL 121 HB 0.01 -0.01 -0.09 -0.04 2.12 1.99 2kklA10 VAL 121 HG13 0.04 0.02 0.05 -0.04 0.97 1.05 2kklA10 VAL 121 HG23 0.03 0.01 -0.07 -0.04 0.95 0.88 2kklA10 ASN 122 H 0.10 0.24 0.15 -0.55 8.53 8.48 2kklA10 ASN 122 HA 0.09 0.02 0.32 -0.75 4.76 4.44 2kklA10 ASN 122 HB2 0.06 0.21 -0.00 -0.04 2.88 3.11 2kklA10 ASN 122 HB3 0.05 0.01 0.16 -0.04 2.79 2.97 2kklA10 ASN 122 HD21 0.06 0.00 0.14 -0.04 7.03 7.19 2kklA10 ASN 122 HD22 0.05 -0.01 0.08 -0.04 7.74 7.82 2kklA10 ARG 123 H 0.36 0.01 -0.39 -0.55 8.46 7.89 2kklA10 ARG 123 HA -0.20 -0.02 0.16 -0.75 4.34 3.53 2kklA10 ARG 123 HB2 0.03 -0.09 -0.21 -0.04 1.90 1.59 2kklA10 ARG 123 HB3 -0.00 0.21 0.14 -0.04 1.80 2.11 2kklA10 ARG 123 HG2 -0.11 0.03 0.15 -0.04 1.67 1.69 2kklA10 ARG 123 HG3 -0.20 -0.03 0.03 -0.04 1.67 1.43 2kklA10 ARG 123 HD2 -0.03 -0.03 -0.02 -0.04 3.22 3.10 2kklA10 ARG 123 HD3 -0.03 0.02 0.02 -0.04 3.22 3.20 2kklA10 GLU 124 H 0.17 -0.01 -0.55 -0.55 8.60 7.66 2kklA10 GLU 124 HA -0.01 0.16 0.71 -0.75 4.29 4.40 2kklA10 GLU 124 HB2 0.05 0.16 0.05 -0.04 2.09 2.31 2kklA10 GLU 124 HB3 0.03 -0.05 0.06 -0.04 1.99 1.98 2kklA10 GLU 124 HG2 0.01 0.21 -0.45 -0.04 2.34 2.07 2kklA10 GLU 124 HG3 0.02 -0.09 -0.04 -0.04 2.34 2.19 2kklA10 PRO 125 HA 0.13 -0.04 0.47 -0.51 4.44 4.49 2kklA10 PRO 125 HB2 0.01 -0.00 0.02 -0.04 2.28 2.27 2kklA10 PRO 125 HB3 0.06 0.15 0.04 -0.04 2.02 2.23 2kklA10 PRO 125 HG2 -0.04 0.05 0.02 -0.04 2.03 2.02 2kklA10 PRO 125 HG3 -0.03 0.03 -0.04 -0.04 2.03 1.95 2kklA10 PRO 125 HD2 -0.03 0.13 0.11 -0.04 3.68 3.85 2kklA10 PRO 125 HD3 -0.10 0.09 -0.22 -0.04 3.65 3.38 2kklA10 VAL 126 H 0.04 0.20 0.26 -0.55 8.24 8.19 2kklA10 VAL 126 HA 0.01 0.15 0.78 -0.75 4.13 4.31 2kklA10 VAL 126 HB 0.00 -0.09 0.15 -0.04 2.12 2.14 2kklA10 VAL 126 HG13 0.02 0.09 -0.13 -0.04 0.97 0.91 2kklA10 VAL 126 HG23 0.01 -0.04 -0.13 -0.04 0.95 0.75 2kklA10 ASP 127 H -0.01 0.14 0.18 -0.55 8.40 8.17 2kklA10 ASP 127 HA -0.02 0.11 0.48 -0.75 4.63 4.45 2kklA10 ASP 127 HB2 -0.01 -0.03 0.18 -0.04 2.71 2.80 2kklA10 ASP 127 HB3 -0.02 0.00 0.05 -0.04 2.70 2.70 2kklA10 SER 128 H -0.01 0.14 -0.01 -0.55 8.46 8.03 2kklA10 SER 128 HA -0.04 0.23 0.70 -0.75 4.49 4.63 2kklA10 SER 128 HB2 -0.02 -0.02 0.03 -0.04 3.95 3.90 2kklA10 SER 128 HB3 -0.03 0.09 -0.12 -0.04 3.93 3.83 2kklA10 ALA 129 H -0.03 0.43 0.29 -0.55 8.40 8.54 2kklA10 ALA 129 HA -0.01 0.09 0.63 -0.75 4.34 4.29 2kklA10 ALA 129 HB3 -0.01 0.04 -0.08 -0.04 1.41 1.31 2kklA10 VAL 130 H -0.01 0.16 0.14 -0.55 8.24 7.98 2kklA10 VAL 130 HA -0.02 0.14 0.89 -0.75 4.13 4.40 2kklA10 VAL 130 HB -0.00 -0.03 0.12 -0.04 2.12 2.17 2kklA10 VAL 130 HG13 0.00 0.08 -0.03 -0.04 0.97 0.99 2kklA10 VAL 130 HG23 -0.01 -0.01 -0.04 -0.04 0.95 0.85 2kklA10 LEU 131 H -0.07 0.45 0.22 -0.55 8.37 8.42 2kklA10 LEU 131 HA -0.20 0.04 0.43 -0.75 4.35 3.87 2kklA10 LEU 131 HB2 -0.56 -0.00 -0.04 -0.04 1.64 1.00 2kklA10 LEU 131 HB3 -1.73 -0.02 -0.07 -0.04 1.64 -0.22 2kklA10 LEU 131 HG -0.14 0.02 -0.22 -0.04 1.64 1.25 2kklA10 LEU 131 HD13 -0.39 -0.01 -0.23 -0.04 0.93 0.26 2kklA10 LEU 131 HD23 -0.17 -0.00 -0.23 -0.04 0.89 0.45 2kklA10 ALA 132 H 0.01 0.17 0.15 -0.55 8.40 8.19 2kklA10 ALA 132 HA 0.18 0.11 0.65 -0.75 4.34 4.53 2kklA10 ALA 132 HB3 0.07 0.03 -0.07 -0.04 1.41 1.40 2kklA10 ASN 133 H 0.15 0.14 0.12 -0.55 8.53 8.39 2kklA10 ASN 133 HA 0.09 -0.10 0.50 -0.75 4.76 4.50 2kklA10 ASN 133 HB2 0.03 0.03 0.06 -0.04 2.88 2.96 2kklA10 ASN 133 HB3 0.07 0.03 0.14 -0.04 2.79 2.98 2kklA10 ASN 133 HD21 0.05 0.02 -0.05 -0.04 7.03 7.00 2kklA10 ASN 133 HD22 0.05 0.01 0.00 -0.04 7.74 7.76 2kklA10 GLY 134 H 0.05 0.13 0.40 -0.55 8.43 8.47 2kklA10 GLY 134 HA2 0.04 -0.02 0.36 -0.51 4.01 3.88 2kklA10 GLY 134 HA3 0.05 0.08 0.60 -0.51 4.01 4.23 2kklA10 ASP 135 H 0.19 0.32 0.11 -0.55 8.40 8.47 2kklA10 ASP 135 HA 0.08 0.08 0.62 -0.75 4.63 4.66 2kklA10 ASP 135 HB2 0.28 0.10 0.22 -0.04 2.71 3.26 2kklA10 ASP 135 HB3 0.08 -0.04 0.01 -0.04 2.70 2.70 2kklA10 GLU 136 H 0.06 0.16 0.21 -0.55 8.60 8.49 2kklA10 GLU 136 HA 0.07 0.09 1.01 -0.75 4.29 4.71 2kklA10 GLU 136 HB2 0.05 0.07 0.02 -0.04 2.09 2.19 2kklA10 GLU 136 HB3 0.05 -0.08 0.18 -0.04 1.99 2.09 2kklA10 GLU 136 HG2 0.03 -0.02 -0.27 -0.04 2.34 2.04 2kklA10 GLU 136 HG3 0.04 0.06 0.04 -0.04 2.34 2.44 2kklA10 VAL 137 H 0.06 0.46 0.30 -0.55 8.24 8.51 2kklA10 VAL 137 HA -0.04 0.17 0.91 -0.75 4.13 4.42 2kklA10 VAL 137 HB 0.10 -0.03 -0.11 -0.04 2.12 2.04 2kklA10 VAL 137 HG13 0.08 -0.01 -0.27 -0.04 0.97 0.73 2kklA10 VAL 137 HG23 0.08 -0.01 -0.28 -0.04 0.95 0.71 2kklA10 GLN 138 H -0.22 0.25 0.15 -0.55 8.47 8.10 2kklA10 GLN 138 HA -0.03 0.11 0.95 -0.75 4.36 4.63 2kklA10 GLN 138 HB2 -0.05 -0.02 -0.07 -0.04 2.15 1.96 2kklA10 GLN 138 HB3 -0.42 -0.03 0.12 -0.04 2.02 1.66 2kklA10 GLN 138 HG2 -0.01 0.04 -0.38 -0.04 2.40 2.01 2kklA10 GLN 138 HG3 0.01 0.06 -0.11 -0.04 2.39 2.32 2kklA10 GLN 138 HE21 0.08 0.14 -0.13 -0.04 6.97 7.02 2kklA10 GLN 138 HE22 0.13 -0.04 -0.08 -0.04 7.69 7.66 2kklA10 ILE 139 H -0.01 0.34 0.04 -0.55 8.25 8.07 2kklA10 ILE 139 HA -0.11 0.12 0.82 -0.75 4.18 4.25 2kklA10 ILE 139 HB -0.01 0.01 -0.06 -0.04 1.89 1.78 2kklA10 ILE 139 HG12 0.02 0.01 -0.18 -0.04 1.49 1.30 2kklA10 ILE 139 HG13 0.00 -0.08 -0.60 -0.04 1.21 0.50 2kklA10 ILE 139 HG23 -0.20 -0.02 -0.20 -0.04 0.93 0.46 2kklA10 ILE 139 HD13 0.13 0.00 -0.21 -0.04 0.88 0.76 2kklA10 GLY 140 H -0.29 0.13 0.03 -0.55 8.43 7.75 2kklA10 GLY 140 HA2 -0.11 0.11 0.25 -0.51 4.01 3.75 2kklA10 GLY 140 HA3 -0.07 -0.09 0.27 -0.51 4.01 3.61 2kklA10 LYS 141 H 0.01 0.00 0.15 -0.55 8.42 8.03 2kklA10 LYS 141 HA -0.07 0.20 0.69 -0.75 4.32 4.39 2kklA10 LYS 141 HB2 -0.11 -0.02 0.01 -0.04 1.87 1.70 2kklA10 LYS 141 HB3 -0.35 -0.04 0.01 -0.04 1.79 1.36 2kklA10 LYS 141 HG2 -0.27 -0.01 -0.00 -0.04 1.46 1.14 2kklA10 LYS 141 HG3 -0.12 0.05 0.06 -0.04 1.46 1.41 2kklA10 LYS 141 HD2 -0.11 -0.00 -0.01 -0.04 1.69 1.52 2kklA10 LYS 141 HD3 -0.24 -0.03 -0.03 -0.04 1.68 1.34 2kklA10 LYS 141 HE2 -0.15 -0.01 -0.01 -0.04 2.99 2.78 2kklA10 LYS 141 HE3 -0.09 0.03 -0.00 -0.04 2.99 2.88 2kklA10 PHE 142 H 0.14 -0.00 0.07 -0.55 8.34 8.00 2kklA10 PHE 142 HA -0.00 0.05 0.53 -0.75 4.62 4.45 2kklA10 PHE 142 HB2 -0.03 0.04 0.04 -0.04 3.15 3.16 2kklA10 PHE 142 HB3 0.01 0.04 -0.05 -0.04 3.06 3.02 2kklA10 PHE 142 HD2 -0.02 -0.04 -0.01 -0.04 7.28 7.18 2kklA10 PHE 142 HE2 -0.01 -0.03 -0.07 -0.04 7.38 7.23 2kklA10 PHE 142 HZ -0.01 0.04 -0.05 -0.04 7.32 7.26 2kklA10 ARG 143 H 0.14 0.08 0.12 -0.55 8.46 8.24 2kklA10 ARG 143 HA 0.05 0.16 0.82 -0.75 4.34 4.61 2kklA10 ARG 143 HB2 0.06 -0.10 0.02 -0.04 1.90 1.83 2kklA10 ARG 143 HB3 0.04 0.06 -0.01 -0.04 1.80 1.85 2kklA10 ARG 143 HG2 0.03 0.05 -0.13 -0.04 1.67 1.58 2kklA10 ARG 143 HG3 0.01 0.01 -0.15 -0.04 1.67 1.51 2kklA10 ARG 143 HD2 0.02 0.02 -0.03 -0.04 3.22 3.19 2kklA10 ARG 143 HD3 0.03 0.00 -0.03 -0.04 3.22 3.18 2kklA10 LEU 144 H 0.05 0.47 0.32 -0.55 8.37 8.66 2kklA10 LEU 144 HA 0.07 0.20 0.82 -0.75 4.35 4.69 2kklA10 LEU 144 HB2 0.06 0.04 -0.09 -0.04 1.64 1.61 2kklA10 LEU 144 HB3 0.07 -0.04 -0.13 -0.04 1.64 1.49 2kklA10 LEU 144 HG 0.10 0.16 -0.41 -0.04 1.64 1.45 2kklA10 LEU 144 HD13 0.07 -0.04 -0.40 -0.04 0.93 0.53 2kklA10 LEU 144 HD23 0.05 -0.01 -0.23 -0.04 0.89 0.66 2kklA10 VAL 145 H 0.05 0.39 0.25 -0.55 8.24 8.38 2kklA10 VAL 145 HA 0.07 0.01 1.08 -0.75 4.13 4.54 2kklA10 VAL 145 HB 0.03 -0.01 -0.06 -0.04 2.12 2.05 2kklA10 VAL 145 HG13 -0.00 0.02 0.07 -0.04 0.97 1.02 2kklA10 VAL 145 HG23 0.03 0.02 -0.09 -0.04 0.95 0.87 2kklA10 PHE 146 H 0.18 0.43 0.19 -0.55 8.34 8.59 2kklA10 PHE 146 HA -0.05 0.19 0.81 -0.75 4.62 4.82 2kklA10 PHE 146 HB2 -0.01 -0.04 -0.09 -0.04 3.15 2.97 2kklA10 PHE 146 HB3 0.01 -0.01 0.08 -0.04 3.06 3.10 2kklA10 PHE 146 HD2 -0.07 0.07 -0.22 -0.04 7.28 7.01 2kklA10 PHE 146 HE2 -0.18 -0.02 -0.34 -0.04 7.38 6.79 2kklA10 PHE 146 HZ -0.02 0.01 -0.21 -0.04 7.32 7.06 2kklA10 LEU 147 H -0.54 0.55 0.35 -0.55 8.37 8.18 2kklA10 LEU 147 HA -0.19 -0.10 1.00 -0.75 4.35 4.31 2kklA10 LEU 147 HB2 -0.21 0.02 0.08 -0.04 1.64 1.49 2kklA10 LEU 147 HB3 -0.17 0.04 0.07 -0.04 1.64 1.55 2kklA10 LEU 147 HG -0.08 -0.03 -0.57 -0.04 1.64 0.92 2kklA10 LEU 147 HD13 -0.06 0.01 -0.05 -0.04 0.93 0.78 2kklA10 LEU 147 HD23 -0.02 0.05 0.07 -0.04 0.89 0.94 2kklA10 THR 148 H -0.16 0.03 0.19 -0.55 8.28 7.78 2kklA10 THR 148 HA -0.26 0.17 0.87 -0.75 4.39 4.41 2kklA10 THR 148 HB 0.03 0.07 0.07 -0.04 4.32 4.45 2kklA10 THR 148 HG23 0.11 -0.01 -0.19 -0.04 1.22 1.08 2kklA10 GLY 149 H -0.06 0.35 0.18 -0.55 8.43 8.35 2kklA10 GLY 149 HA2 -0.19 -0.08 0.34 -0.51 4.01 3.57 2kklA10 GLY 149 HA3 -0.03 0.20 0.31 -0.51 4.01 3.98 2kklA10 HIS 150 H -0.41 0.25 0.37 -0.55 8.41 8.06 2kklA10 HIS 150 HA -0.01 -0.04 0.31 -0.75 4.63 4.14 2kklA10 HIS 150 HB2 -0.00 0.24 -0.21 -0.04 3.26 3.25 2kklA10 HIS 150 HB3 -0.00 -0.18 0.19 -0.04 3.20 3.16 2kklA10 HIS 150 HD2 -0.01 0.08 -0.21 -0.04 6.97 6.79 2kklA10 HIS 150 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.67 2kklA10 LYS 151 H 0.14 0.04 0.13 -0.55 8.42 8.19 2kklA10 LYS 151 HA 0.06 -0.03 0.45 -0.75 4.32 4.04 2kklA10 LYS 151 HB2 0.05 -0.01 0.11 -0.04 1.87 1.98 2kklA10 LYS 151 HB3 0.04 0.08 0.01 -0.04 1.79 1.88 2kklA10 LYS 151 HG2 0.05 0.01 0.04 -0.04 1.46 1.51 2kklA10 LYS 151 HG3 0.06 -0.07 0.08 -0.04 1.46 1.49 2kklA10 LYS 151 HD2 0.02 -0.00 0.03 -0.04 1.69 1.70 2kklA10 LYS 151 HD3 0.03 0.03 0.02 -0.04 1.68 1.71 2kklA10 LYS 151 HE2 0.03 0.01 0.01 -0.04 2.99 2.99 2kklA10 LYS 151 HE3 0.03 -0.02 0.01 -0.04 2.99 2.98 2kklA10 GLN 152 H 0.05 0.05 0.20 -0.55 8.47 8.22 2kklA10 GLN 152 HA 0.05 0.13 0.63 -0.75 4.36 4.42 2kklA10 GLN 152 HB2 0.04 -0.07 0.10 -0.04 2.15 2.18 2kklA10 GLN 152 HB3 0.06 0.04 0.12 -0.04 2.02 2.19 2kklA10 GLN 152 HG2 0.05 -0.04 0.20 -0.04 2.40 2.56 2kklA10 GLN 152 HG3 0.04 0.02 -0.01 -0.04 2.39 2.40 2kklA10 GLN 152 HE21 0.04 0.00 0.03 -0.04 6.97 7.00 2kklA10 GLN 152 HE22 0.04 0.02 0.03 -0.04 7.69 7.74 2kklA10 GLY 153 H 0.03 0.13 0.08 -0.55 8.43 8.12 2kklA10 GLY 153 HA2 0.02 0.13 0.52 -0.51 4.01 4.17 2kklA10 GLY 153 HA3 0.02 0.04 0.30 -0.51 4.01 3.87 2kklA10 GLU 154 H 0.02 0.08 0.06 -0.55 8.60 8.22 2kklA10 GLU 154 HA 0.02 0.05 0.49 -0.75 4.29 4.09 2kklA10 GLU 154 HB2 0.01 0.00 0.13 -0.04 2.09 2.20 2kklA10 GLU 154 HB3 0.01 0.02 -0.01 -0.04 1.99 1.97 2kklA10 GLU 154 HG2 0.02 0.06 0.03 -0.04 2.34 2.41 2kklA10 GLU 154 HG3 0.03 -0.13 0.09 -0.04 2.34 2.29 2kklA10 ASP 155 H 0.02 0.17 0.11 -0.55 8.40 8.15 2kklA10 ASP 155 HA 0.01 0.09 0.66 -0.75 4.63 4.64 2kklA10 ASP 155 HB2 0.02 0.09 -0.24 -0.04 2.71 2.54 2kklA10 ASP 155 HB3 0.02 -0.02 0.10 -0.04 2.70 2.76 2kklA10 LEU 156 H 0.01 0.16 0.06 -0.55 8.37 8.05 2kklA10 LEU 156 HA 0.02 0.09 0.74 -0.75 4.35 4.44 2kklA10 LEU 156 HB2 -0.01 -0.00 0.09 -0.04 1.64 1.68 2kklA10 LEU 156 HB3 -0.00 0.06 0.00 -0.04 1.64 1.66 2kklA10 LEU 156 HG -0.00 -0.08 -0.06 -0.04 1.64 1.46 2kklA10 LEU 156 HD13 -0.02 0.01 -0.02 -0.04 0.93 0.86 2kklA10 LEU 156 HD23 0.01 0.01 -0.06 -0.04 0.89 0.80 2kklA10 GLU 157 H 0.03 0.13 0.18 -0.55 8.60 8.40 2kklA10 GLU 157 HA 0.03 0.08 0.52 -0.75 4.29 4.16 2kklA10 GLU 157 HB2 0.06 -0.02 0.16 -0.04 2.09 2.24 2kklA10 GLU 157 HB3 0.10 -0.02 0.00 -0.04 1.99 2.03 2kklA10 GLU 157 HG2 0.05 0.05 0.05 -0.04 2.34 2.45 2kklA10 GLU 157 HG3 0.06 -0.00 0.04 -0.04 2.34 2.39 2kklA10 HIS 158 H -0.30 0.25 0.16 -0.55 8.41 7.97 2kklA10 HIS 158 HA -0.05 -0.01 0.50 -0.75 4.63 4.31 2kklA10 HIS 158 HB2 -0.07 0.13 -0.19 -0.04 3.26 3.09 2kklA10 HIS 158 HB3 -0.16 0.03 -0.08 -0.04 3.20 2.95 2kklA10 HIS 158 HD2 -0.06 0.01 -0.16 -0.04 6.97 6.72 2kklA10 HIS 158 HE1 0.00 -0.02 -0.05 -0.04 7.75 7.63 2kklA10 HIS 159 H -0.43 0.07 0.03 -0.55 8.41 7.53 2kklA10 HIS 159 HA -0.17 0.16 0.58 -0.75 4.63 4.45 2kklA10 HIS 159 HB2 -0.04 -0.13 0.02 -0.04 3.26 3.07 2kklA10 HIS 159 HB3 -0.03 0.09 -0.04 -0.04 3.20 3.17 2kklA10 HIS 159 HD2 0.00 -0.07 -0.21 -0.04 6.97 6.66 2kklA10 HIS 159 HE1 0.01 -0.03 0.04 -0.04 7.75 7.72 2kklA10 HIS 160 H 0.09 0.08 0.09 -0.55 8.41 8.12 2kklA10 HIS 160 HA 0.04 0.03 0.32 -0.75 4.63 4.28 2kklA10 HIS 160 HB2 -0.01 -0.01 0.03 -0.04 3.26 3.23 2kklA10 HIS 160 HB3 -0.04 0.02 -0.05 -0.04 3.20 3.09 2kklA10 HIS 160 HD2 0.05 0.01 -0.00 -0.04 6.97 6.98 2kklA10 HIS 160 HE1 0.28 -0.01 0.03 -0.04 7.75 8.01 2kklA10 HIS 161 H 0.50 0.03 0.27 -0.55 8.41 8.66 2kklA10 HIS 161 HA 0.16 -0.07 0.43 -0.75 4.63 4.40 2kklA10 HIS 161 HB2 0.04 0.03 0.06 -0.04 3.26 3.35 2kklA10 HIS 161 HB3 0.01 0.06 -0.15 -0.04 3.20 3.08 2kklA10 HIS 161 HD2 -0.19 -0.02 -0.05 -0.04 6.97 6.66 2kklA10 HIS 161 HE1 -0.07 -0.04 -0.02 -0.04 7.75 7.58 2kklA10 HIS 162 H 0.07 -0.00 0.03 -0.55 8.41 7.96 2kklA10 HIS 162 HA -0.26 0.11 0.44 -0.75 4.63 4.17 2kklA10 HIS 162 HB2 -0.13 0.01 0.02 -0.04 3.26 3.13 2kklA10 HIS 162 HB3 -0.17 -0.03 0.05 -0.04 3.20 3.01 2kklA10 HIS 162 HD2 -0.05 -0.01 -0.18 -0.04 6.97 6.69 2kklA10 HIS 162 HE1 0.06 0.01 0.03 -0.04 7.75 7.80 2kklA10 HIS 163 H -0.29 0.24 0.09 -0.55 8.41 7.91 2kklA10 HIS 163 HA -0.18 0.12 0.34 -0.75 4.63 4.15 2kklA10 HIS 163 HB2 -0.10 -0.03 0.05 -0.04 3.26 3.14 2kklA10 HIS 163 HB3 -0.39 0.16 -0.31 -0.04 3.20 2.61 2kklA10 HIS 163 HD2 -0.02 -0.02 0.02 -0.04 6.97 6.90 2kklA10 HIS 163 HE1 -0.02 0.01 0.02 -0.04 7.75 7.72