============================================================================= 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 25.240 -39.132 5.088 -99.200 -91.000 PHE 6 1.000 23.577 -28.934 -0.040 -99.200 -91.000 PHE 47 1.000 3.739 -8.356 1.669 -99.200 -91.000 HIS 59 0.900 3.097 -13.491 10.701 -99.200 -91.000 PHE 65 1.000 7.185 -9.965 8.421 -99.200 -91.000 HIS 75 0.900 5.893 5.921 10.966 -99.200 -91.000 PHE 78 1.000 -1.432 -0.102 3.858 -99.200 -91.000 PHE 85 1.000 -8.811 -3.238 0.376 -99.200 -91.000 TYR 97 0.840 6.565 11.044 3.271 -99.200 -91.000 PHE 119 1.000 12.208 -2.391 3.382 -99.200 -91.000 PHE 123 1.000 -4.379 -0.581 -4.598 -99.200 -91.000 HIS 127 0.900 -0.346 -6.526 -10.714 -99.200 -91.000 HIS 135 0.900 -1.978 -2.017 -25.219 -99.200 -91.000 HIS 136 0.900 -1.797 3.417 -27.955 -99.200 -91.000 HIS 137 0.900 0.699 -3.650 -30.787 -99.200 -91.000 HIS 138 0.900 4.820 4.756 -26.937 -99.200 -91.000 HIS 139 0.900 11.121 1.534 -28.943 -99.200 -91.000 HIS 140 0.900 7.602 -0.573 -23.413 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kklA19 VAL 24 HA -0.14 -0.05 0.13 -0.75 4.13 3.32 2kklA19 VAL 24 HB 0.06 -0.17 0.15 -0.04 2.12 2.11 2kklA19 VAL 24 HG13 0.01 -0.00 0.04 -0.04 0.97 0.97 2kklA19 VAL 24 HG23 0.06 0.03 -0.09 -0.04 0.95 0.90 2kklA19 PHE 25 H 0.11 0.05 0.08 -0.55 8.34 8.02 2kklA19 PHE 25 HA 0.02 0.05 0.56 -0.75 4.62 4.49 2kklA19 PHE 25 HB2 0.00 -0.03 0.11 -0.04 3.15 3.19 2kklA19 PHE 25 HB3 -0.02 0.08 0.02 -0.04 3.06 3.10 2kklA19 PHE 25 HD2 -0.00 -0.02 0.06 -0.04 7.28 7.28 2kklA19 PHE 25 HE2 -0.00 -0.00 0.01 -0.04 7.38 7.34 2kklA19 PHE 25 HZ -0.00 -0.00 -0.00 -0.04 7.32 7.27 2kklA19 ARG 26 H 0.20 0.08 0.20 -0.55 8.46 8.38 2kklA19 ARG 26 HA 0.17 0.14 0.56 -0.75 4.34 4.46 2kklA19 ARG 26 HB2 -0.34 -0.18 0.10 -0.04 1.90 1.44 2kklA19 ARG 26 HB3 0.15 0.09 0.14 -0.04 1.80 2.14 2kklA19 ARG 26 HG2 0.09 0.03 0.19 -0.04 1.67 1.93 2kklA19 ARG 26 HG3 -0.10 0.01 0.01 -0.04 1.67 1.55 2kklA19 ARG 26 HD2 0.00 0.07 0.04 -0.04 3.22 3.29 2kklA19 ARG 26 HD3 -0.04 -0.26 0.08 -0.04 3.22 2.96 2kklA19 ALA 27 H -0.68 0.26 0.20 -0.55 8.40 7.63 2kklA19 ALA 27 HA -0.32 -0.01 0.45 -0.75 4.34 3.70 2kklA19 ALA 27 HB3 -0.05 0.08 -0.05 -0.04 1.41 1.34 2kklA19 ASP 28 H -0.15 0.19 0.13 -0.55 8.40 8.02 2kklA19 ASP 28 HA 0.00 0.05 0.32 -0.75 4.63 4.24 2kklA19 ASP 28 HB2 0.06 -0.06 -0.30 -0.04 2.71 2.37 2kklA19 ASP 28 HB3 0.22 0.16 0.30 -0.04 2.70 3.33 2kklA19 PHE 29 H -0.36 -0.17 -0.32 -0.55 8.34 6.93 2kklA19 PHE 29 HA 0.01 0.11 0.36 -0.75 4.62 4.35 2kklA19 PHE 29 HB2 0.01 0.06 -0.11 -0.04 3.15 3.06 2kklA19 PHE 29 HB3 0.01 0.23 -0.17 -0.04 3.06 3.08 2kklA19 PHE 29 HD2 0.01 0.19 -0.69 -0.04 7.28 6.75 2kklA19 PHE 29 HE2 0.02 -0.02 0.02 -0.04 7.38 7.35 2kklA19 PHE 29 HZ 0.02 0.10 0.04 -0.04 7.32 7.43 2kklA19 LEU 30 H -1.49 -0.08 -0.14 -0.55 8.37 6.11 2kklA19 LEU 30 HA -0.39 -0.10 0.29 -0.75 4.35 3.40 2kklA19 LEU 30 HB2 -0.05 0.25 -0.02 -0.04 1.64 1.77 2kklA19 LEU 30 HB3 -0.08 0.02 -0.01 -0.04 1.64 1.53 2kklA19 LEU 30 HG -0.21 -0.25 -0.26 -0.04 1.64 0.87 2kklA19 LEU 30 HD13 -0.07 0.03 -0.07 -0.04 0.93 0.78 2kklA19 LEU 30 HD23 -0.22 0.00 -0.08 -0.04 0.89 0.56 2kklA19 SER 31 H 0.11 0.00 0.02 -0.55 8.46 8.05 2kklA19 SER 31 HA 0.19 -0.06 0.34 -0.75 4.49 4.20 2kklA19 SER 31 HB2 0.07 -0.05 -0.03 -0.04 3.95 3.89 2kklA19 SER 31 HB3 0.07 0.19 -0.22 -0.04 3.93 3.94 2kklA19 GLU 32 H 0.28 0.02 -0.02 -0.55 8.60 8.34 2kklA19 GLU 32 HA 0.03 0.15 0.29 -0.75 4.29 4.01 2kklA19 GLU 32 HB2 -0.77 -0.04 -0.00 -0.04 2.09 1.24 2kklA19 GLU 32 HB3 -0.18 -0.03 0.03 -0.04 1.99 1.77 2kklA19 GLU 32 HG2 -0.12 0.01 -0.16 -0.04 2.34 2.03 2kklA19 GLU 32 HG3 -0.21 0.03 0.02 -0.04 2.34 2.13 2kklA19 LEU 33 H 0.03 -0.05 -0.18 -0.55 8.37 7.63 2kklA19 LEU 33 HA -0.01 0.09 0.69 -0.75 4.35 4.37 2kklA19 LEU 33 HB2 -0.01 -0.07 0.04 -0.04 1.64 1.56 2kklA19 LEU 33 HB3 0.01 -0.00 0.06 -0.04 1.64 1.66 2kklA19 LEU 33 HG -0.01 -0.02 0.04 -0.04 1.64 1.60 2kklA19 LEU 33 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 2kklA19 LEU 33 HD23 -0.00 -0.03 -0.18 -0.04 0.89 0.64 2kklA19 ASP 34 H 0.00 0.12 0.14 -0.55 8.40 8.11 2kklA19 ASP 34 HA 0.02 0.04 0.38 -0.75 4.63 4.31 2kklA19 ASP 34 HB2 -0.00 -0.03 0.12 -0.04 2.71 2.76 2kklA19 ASP 34 HB3 0.00 -0.01 0.01 -0.04 2.70 2.66 2kklA19 ALA 35 H 0.01 0.05 0.06 -0.55 8.40 7.97 2kklA19 ALA 35 HA -0.00 0.12 0.36 -0.75 4.34 4.06 2kklA19 ALA 35 HB3 0.01 0.02 -0.05 -0.04 1.41 1.34 2kklA19 PRO 36 HA -0.00 0.01 0.42 -0.51 4.44 4.36 2kklA19 PRO 36 HB2 -0.02 0.00 -0.03 -0.04 2.28 2.20 2kklA19 PRO 36 HB3 -0.01 0.01 0.10 -0.04 2.02 2.09 2kklA19 PRO 36 HG2 -0.01 0.04 0.04 -0.04 2.03 2.05 2kklA19 PRO 36 HG3 -0.01 0.03 0.05 -0.04 2.03 2.06 2kklA19 PRO 36 HD2 -0.01 0.19 0.02 -0.04 3.68 3.84 2kklA19 PRO 36 HD3 0.00 -0.06 0.15 -0.04 3.65 3.70 2kklA19 ALA 37 H -0.01 0.06 0.13 -0.55 8.40 8.04 2kklA19 ALA 37 HA -0.01 -0.02 0.38 -0.75 4.34 3.94 2kklA19 ALA 37 HB3 -0.02 0.01 0.01 -0.04 1.41 1.36 2kklA19 GLN 38 H -0.01 0.02 0.30 -0.55 8.47 8.23 2kklA19 GLN 38 HA -0.01 -0.01 0.54 -0.75 4.36 4.13 2kklA19 GLN 38 HB2 -0.01 0.04 0.15 -0.04 2.15 2.29 2kklA19 GLN 38 HB3 -0.01 0.01 0.10 -0.04 2.02 2.09 2kklA19 GLN 38 HG2 -0.01 -0.07 0.05 -0.04 2.40 2.33 2kklA19 GLN 38 HG3 -0.01 -0.03 0.06 -0.04 2.39 2.37 2kklA19 GLN 38 HE21 -0.00 0.00 0.01 -0.04 6.97 6.94 2kklA19 GLN 38 HE22 -0.00 -0.03 0.01 -0.04 7.69 7.63 2kklA19 ALA 39 H -0.00 0.08 0.15 -0.55 8.40 8.08 2kklA19 ALA 39 HA -0.00 0.18 0.45 -0.75 4.34 4.21 2kklA19 ALA 39 HB3 -0.00 -0.01 0.08 -0.04 1.41 1.44 2kklA19 GLY 40 H -0.01 0.06 -0.36 -0.55 8.43 7.58 2kklA19 GLY 40 HA2 -0.01 0.10 0.28 -0.51 4.01 3.87 2kklA19 GLY 40 HA3 -0.01 0.04 0.32 -0.51 4.01 3.85 2kklA19 THR 41 H -0.01 0.13 0.10 -0.55 8.28 7.96 2kklA19 THR 41 HA -0.02 -0.01 0.46 -0.75 4.39 4.07 2kklA19 THR 41 HB -0.01 0.07 0.13 -0.04 4.32 4.47 2kklA19 THR 41 HG23 -0.02 -0.00 0.00 -0.04 1.22 1.17 2kklA19 GLU 42 H -0.01 0.09 0.24 -0.55 8.60 8.37 2kklA19 GLU 42 HA -0.01 0.16 0.62 -0.75 4.29 4.32 2kklA19 GLU 42 HB2 -0.00 -0.01 0.10 -0.04 2.09 2.13 2kklA19 GLU 42 HB3 -0.01 0.04 0.10 -0.04 1.99 2.08 2kklA19 GLU 42 HG2 -0.01 -0.05 0.15 -0.04 2.34 2.39 2kklA19 GLU 42 HG3 -0.00 0.00 -0.17 -0.04 2.34 2.13 2kklA19 SER 43 H -0.01 -0.07 -0.06 -0.55 8.46 7.78 2kklA19 SER 43 HA -0.00 -0.00 0.50 -0.75 4.49 4.24 2kklA19 SER 43 HB2 -0.01 -0.04 0.06 -0.04 3.95 3.91 2kklA19 SER 43 HB3 -0.01 0.18 -0.04 -0.04 3.93 4.02 2kklA19 ALA 44 H -0.00 -0.11 0.18 -0.55 8.40 7.92 2kklA19 ALA 44 HA -0.01 0.14 0.57 -0.75 4.34 4.28 2kklA19 ALA 44 HB3 -0.00 0.02 -0.09 -0.04 1.41 1.29 2kklA19 VAL 45 H -0.00 -0.07 0.19 -0.55 8.24 7.81 2kklA19 VAL 45 HA 0.00 0.14 0.58 -0.75 4.13 4.09 2kklA19 VAL 45 HB 0.00 -0.16 0.27 -0.04 2.12 2.18 2kklA19 VAL 45 HG13 0.00 0.02 -0.04 -0.04 0.97 0.91 2kklA19 VAL 45 HG23 0.00 0.00 0.05 -0.04 0.95 0.97 2kklA19 SER 46 H 0.00 -0.03 0.13 -0.55 8.46 8.01 2kklA19 SER 46 HA 0.00 0.18 0.52 -0.75 4.49 4.44 2kklA19 SER 46 HB2 0.00 0.07 0.08 -0.04 3.95 4.07 2kklA19 SER 46 HB3 0.01 -0.01 0.10 -0.04 3.93 3.98 2kklA19 GLY 47 H -0.00 0.33 0.17 -0.55 8.43 8.38 2kklA19 GLY 47 HA2 -0.01 0.04 0.33 -0.51 4.01 3.87 2kklA19 GLY 47 HA3 -0.01 0.06 0.28 -0.51 4.01 3.83 2kklA19 VAL 48 H -0.02 0.17 0.08 -0.55 8.24 7.92 2kklA19 VAL 48 HA -0.01 0.13 0.46 -0.75 4.13 3.96 2kklA19 VAL 48 HB -0.00 -0.04 0.05 -0.04 2.12 2.09 2kklA19 VAL 48 HG13 -0.03 0.01 -0.06 -0.04 0.97 0.85 2kklA19 VAL 48 HG23 -0.02 -0.00 -0.10 -0.04 0.95 0.78 2kklA19 GLU 49 H -0.01 -0.01 -0.33 -0.55 8.60 7.70 2kklA19 GLU 49 HA -0.01 0.02 0.57 -0.75 4.29 4.11 2kklA19 GLU 49 HB2 -0.01 -0.04 0.03 -0.04 2.09 2.03 2kklA19 GLU 49 HB3 -0.01 0.05 0.11 -0.04 1.99 2.09 2kklA19 GLU 49 HG2 -0.00 0.04 -0.24 -0.04 2.34 2.09 2kklA19 GLU 49 HG3 -0.00 -0.02 -0.04 -0.04 2.34 2.24 2kklA19 GLY 50 H -0.01 0.12 0.12 -0.55 8.43 8.12 2kklA19 GLY 50 HA2 -0.01 -0.05 0.38 -0.51 4.01 3.82 2kklA19 GLY 50 HA3 -0.00 0.05 0.32 -0.51 4.01 3.87 2kklA19 LEU 51 H -0.01 0.08 -0.01 -0.55 8.37 7.88 2kklA19 LEU 51 HA 0.00 0.13 0.55 -0.75 4.35 4.27 2kklA19 LEU 51 HB2 0.00 0.05 0.14 -0.04 1.64 1.78 2kklA19 LEU 51 HB3 -0.00 0.12 -0.04 -0.04 1.64 1.68 2kklA19 LEU 51 HG -0.02 -0.08 -0.47 -0.04 1.64 1.04 2kklA19 LEU 51 HD13 -0.02 -0.00 0.05 -0.04 0.93 0.92 2kklA19 LEU 51 HD23 -0.03 -0.02 -0.09 -0.04 0.89 0.70 2kklA19 PRO 52 HA 0.01 -0.00 0.37 -0.51 4.44 4.30 2kklA19 PRO 52 HB2 0.01 0.03 0.02 -0.04 2.28 2.29 2kklA19 PRO 52 HB3 0.01 -0.01 0.09 -0.04 2.02 2.07 2kklA19 PRO 52 HG2 0.01 0.04 0.05 -0.04 2.03 2.08 2kklA19 PRO 52 HG3 0.00 0.01 0.07 -0.04 2.03 2.07 2kklA19 PRO 52 HD2 0.01 0.17 0.05 -0.04 3.68 3.86 2kklA19 PRO 52 HD3 0.00 -0.01 -0.01 -0.04 3.65 3.59 2kklA19 PRO 53 HA 0.03 -0.02 0.36 -0.51 4.44 4.30 2kklA19 PRO 53 HB2 0.04 0.05 -0.15 -0.04 2.28 2.17 2kklA19 PRO 53 HB3 0.03 -0.00 0.02 -0.04 2.02 2.03 2kklA19 PRO 53 HG2 0.02 0.04 -0.02 -0.04 2.03 2.03 2kklA19 PRO 53 HG3 0.02 0.02 0.01 -0.04 2.03 2.03 2kklA19 PRO 53 HD2 0.02 0.02 -0.32 -0.04 3.68 3.36 2kklA19 PRO 53 HD3 0.01 0.09 0.05 -0.04 3.65 3.77 2kklA19 GLY 54 H 0.05 0.05 0.13 -0.55 8.43 8.12 2kklA19 GLY 54 HA2 0.10 0.08 0.39 -0.51 4.01 4.07 2kklA19 GLY 54 HA3 0.09 -0.06 0.39 -0.51 4.01 3.93 2kklA19 LEU 55 H 0.09 0.40 0.49 -0.55 8.37 8.80 2kklA19 LEU 55 HA 0.13 0.14 0.86 -0.75 4.35 4.72 2kklA19 LEU 55 HB2 0.02 0.08 0.06 -0.04 1.64 1.76 2kklA19 LEU 55 HB3 -0.00 -0.06 0.04 -0.04 1.64 1.58 2kklA19 LEU 55 HG 0.07 -0.08 -0.84 -0.04 1.64 0.75 2kklA19 LEU 55 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.81 2kklA19 LEU 55 HD23 0.09 0.08 0.03 -0.04 0.89 1.05 2kklA19 ALA 56 H -0.14 0.30 0.25 -0.55 8.40 8.26 2kklA19 ALA 56 HA -0.21 0.06 0.67 -0.75 4.34 4.11 2kklA19 ALA 56 HB3 -0.28 0.01 -0.14 -0.04 1.41 0.95 2kklA19 LEU 57 H -0.38 0.50 0.30 -0.55 8.37 8.24 2kklA19 LEU 57 HA -0.13 0.21 1.04 -0.75 4.35 4.72 2kklA19 LEU 57 HB2 -0.03 0.03 0.01 -0.04 1.64 1.61 2kklA19 LEU 57 HB3 -0.05 0.03 0.00 -0.04 1.64 1.58 2kklA19 LEU 57 HG -0.08 0.06 -0.22 -0.04 1.64 1.37 2kklA19 LEU 57 HD13 -0.07 -0.04 -0.24 -0.04 0.93 0.54 2kklA19 LEU 57 HD23 -0.03 -0.00 -0.16 -0.04 0.89 0.65 2kklA19 LEU 58 H -0.03 0.51 0.33 -0.55 8.37 8.63 2kklA19 LEU 58 HA -0.02 0.32 1.02 -0.75 4.35 4.91 2kklA19 LEU 58 HB2 0.09 -0.04 0.06 -0.04 1.64 1.72 2kklA19 LEU 58 HB3 0.09 -0.01 -0.13 -0.04 1.64 1.55 2kklA19 LEU 58 HG -0.00 -0.01 -0.40 -0.04 1.64 1.19 2kklA19 LEU 58 HD13 -0.24 -0.01 -0.20 -0.04 0.93 0.45 2kklA19 LEU 58 HD23 0.15 0.04 -0.31 -0.04 0.89 0.73 2kklA19 VAL 59 H 0.02 0.44 0.31 -0.55 8.24 8.47 2kklA19 VAL 59 HA -0.08 0.27 1.02 -0.75 4.13 4.59 2kklA19 VAL 59 HB -0.02 -0.04 0.09 -0.04 2.12 2.11 2kklA19 VAL 59 HG13 -0.09 0.06 -0.19 -0.04 0.97 0.71 2kklA19 VAL 59 HG23 -0.13 0.02 -0.20 -0.04 0.95 0.60 2kklA19 VAL 60 H -0.05 0.48 0.11 -0.55 8.24 8.24 2kklA19 VAL 60 HA 0.08 0.11 0.59 -0.75 4.13 4.14 2kklA19 VAL 60 HB -0.01 -0.11 0.12 -0.04 2.12 2.08 2kklA19 VAL 60 HG13 0.09 -0.01 -0.20 -0.04 0.97 0.80 2kklA19 VAL 60 HG23 0.05 0.01 -0.10 -0.04 0.95 0.87 2kklA19 LYS 61 H 0.06 0.35 0.44 -0.55 8.42 8.72 2kklA19 LYS 61 HA 0.02 0.04 0.40 -0.75 4.32 4.03 2kklA19 LYS 61 HB2 0.05 -0.03 -0.02 -0.04 1.87 1.83 2kklA19 LYS 61 HB3 0.06 -0.04 -0.04 -0.04 1.79 1.72 2kklA19 LYS 61 HG2 0.03 0.01 -0.19 -0.04 1.46 1.27 2kklA19 LYS 61 HG3 0.02 0.00 0.01 -0.04 1.46 1.45 2kklA19 LYS 61 HD2 0.04 -0.01 -0.08 -0.04 1.69 1.60 2kklA19 LYS 61 HD3 0.04 -0.01 -0.09 -0.04 1.68 1.58 2kklA19 LYS 61 HE2 0.02 -0.00 -0.05 -0.04 2.99 2.92 2kklA19 LYS 61 HE3 0.02 0.00 -0.03 -0.04 2.99 2.94 2kklA19 ARG 62 H 0.08 0.30 0.11 -0.55 8.46 8.40 2kklA19 ARG 62 HA 0.04 0.20 0.89 -0.75 4.34 4.71 2kklA19 ARG 62 HB2 0.04 0.04 -0.07 -0.04 1.90 1.86 2kklA19 ARG 62 HB3 0.05 -0.08 0.15 -0.04 1.80 1.88 2kklA19 ARG 62 HG2 0.03 -0.01 -0.14 -0.04 1.67 1.50 2kklA19 ARG 62 HG3 0.02 0.03 0.08 -0.04 1.67 1.76 2kklA19 ARG 62 HD2 0.01 0.00 -0.01 -0.04 3.22 3.18 2kklA19 ARG 62 HD3 -0.01 0.07 0.00 -0.04 3.22 3.24 2kklA19 GLY 63 H 0.06 0.29 0.16 -0.55 8.43 8.39 2kklA19 GLY 63 HA2 0.18 0.07 0.33 -0.51 4.01 4.07 2kklA19 GLY 63 HA3 0.23 0.05 0.63 -0.51 4.01 4.41 2kklA19 PRO 64 HA 0.05 0.12 0.40 -0.51 4.44 4.50 2kklA19 PRO 64 HB2 0.05 0.09 -0.02 -0.04 2.28 2.35 2kklA19 PRO 64 HB3 0.06 0.04 0.12 -0.04 2.02 2.20 2kklA19 PRO 64 HG2 0.08 -0.01 0.11 -0.04 2.03 2.17 2kklA19 PRO 64 HG3 0.14 0.05 0.09 -0.04 2.03 2.27 2kklA19 PRO 64 HD2 0.31 0.08 0.26 -0.04 3.68 4.29 2kklA19 PRO 64 HD3 0.20 0.16 0.18 -0.04 3.65 4.14 2kklA19 ASN 65 H 0.04 0.01 -0.19 -0.55 8.53 7.85 2kklA19 ASN 65 HA -0.00 0.12 0.40 -0.75 4.76 4.53 2kklA19 ASN 65 HB2 -0.01 -0.08 0.04 -0.04 2.88 2.78 2kklA19 ASN 65 HB3 -0.04 -0.05 -0.07 -0.04 2.79 2.59 2kklA19 ASN 65 HD21 -0.02 -0.02 -0.00 -0.04 7.03 6.95 2kklA19 ASN 65 HD22 0.00 0.05 0.01 -0.04 7.74 7.76 2kklA19 ALA 66 H 0.02 -0.06 -0.37 -0.55 8.40 7.44 2kklA19 ALA 66 HA -0.00 0.09 0.28 -0.75 4.34 3.95 2kklA19 ALA 66 HB3 0.00 0.08 -0.00 -0.04 1.41 1.45 2kklA19 GLY 67 H -0.05 0.15 0.03 -0.55 8.43 8.02 2kklA19 GLY 67 HA2 -0.07 -0.02 0.31 -0.51 4.01 3.72 2kklA19 GLY 67 HA3 -0.06 0.24 0.79 -0.51 4.01 4.47 2kklA19 SER 68 H -0.09 0.02 -0.27 -0.55 8.46 7.59 2kklA19 SER 68 HA -0.18 0.12 0.44 -0.75 4.49 4.12 2kklA19 SER 68 HB2 -0.31 0.06 0.07 -0.04 3.95 3.72 2kklA19 SER 68 HB3 -0.12 0.06 0.02 -0.04 3.93 3.85 2kklA19 ARG 69 H -0.40 0.23 0.23 -0.55 8.46 7.97 2kklA19 ARG 69 HA -0.33 0.16 0.81 -0.75 4.34 4.23 2kklA19 ARG 69 HB2 -0.14 0.06 0.06 -0.04 1.90 1.83 2kklA19 ARG 69 HB3 -0.18 0.07 -0.24 -0.04 1.80 1.41 2kklA19 ARG 69 HG2 -0.15 -0.04 -0.39 -0.04 1.67 1.05 2kklA19 ARG 69 HG3 -0.13 -0.01 -0.13 -0.04 1.67 1.36 2kklA19 ARG 69 HD2 -0.18 0.08 -0.02 -0.04 3.22 3.06 2kklA19 ARG 69 HD3 -0.24 -0.05 0.16 -0.04 3.22 3.05 2kklA19 PHE 70 H -0.08 0.54 0.33 -0.55 8.34 8.58 2kklA19 PHE 70 HA -0.03 0.19 0.88 -0.75 4.62 4.91 2kklA19 PHE 70 HB2 -0.07 -0.08 -0.02 -0.04 3.15 2.94 2kklA19 PHE 70 HB3 -0.04 0.05 -0.20 -0.04 3.06 2.83 2kklA19 PHE 70 HD2 -0.01 0.07 -0.05 -0.04 7.28 7.25 2kklA19 PHE 70 HE2 0.02 0.03 -0.09 -0.04 7.38 7.31 2kklA19 PHE 70 HZ -0.01 0.14 -0.08 -0.04 7.32 7.33 2kklA19 LEU 71 H 0.11 0.22 0.11 -0.55 8.37 8.26 2kklA19 LEU 71 HA -0.04 0.18 0.90 -0.75 4.35 4.64 2kklA19 LEU 71 HB2 -0.01 -0.01 -0.06 -0.04 1.64 1.53 2kklA19 LEU 71 HB3 0.02 -0.02 0.05 -0.04 1.64 1.65 2kklA19 LEU 71 HG -0.04 0.06 -0.04 -0.04 1.64 1.59 2kklA19 LEU 71 HD13 -0.01 -0.00 -0.16 -0.04 0.93 0.72 2kklA19 LEU 71 HD23 0.00 -0.02 -0.44 -0.04 0.89 0.39 2kklA19 LEU 72 H -0.12 0.50 0.26 -0.55 8.37 8.46 2kklA19 LEU 72 HA -0.08 0.01 0.70 -0.75 4.35 4.22 2kklA19 LEU 72 HB2 -0.57 0.01 0.20 -0.04 1.64 1.24 2kklA19 LEU 72 HB3 -0.60 -0.01 -0.01 -0.04 1.64 0.97 2kklA19 LEU 72 HG -0.23 0.07 -0.11 -0.04 1.64 1.33 2kklA19 LEU 72 HD13 -0.46 -0.02 -0.18 -0.04 0.93 0.24 2kklA19 LEU 72 HD23 -0.22 0.00 -0.20 -0.04 0.89 0.43 2kklA19 ASP 73 H 0.04 0.08 0.19 -0.55 8.40 8.17 2kklA19 ASP 73 HA 0.13 0.15 0.48 -0.75 4.63 4.64 2kklA19 ASP 73 HB2 0.05 -0.01 0.12 -0.04 2.71 2.84 2kklA19 ASP 73 HB3 0.04 0.09 -0.24 -0.04 2.70 2.55 2kklA19 GLN 74 H 0.11 0.01 0.14 -0.55 8.47 8.19 2kklA19 GLN 74 HA 0.07 0.17 0.86 -0.75 4.36 4.70 2kklA19 GLN 74 HB2 0.05 -0.01 -0.11 -0.04 2.15 2.05 2kklA19 GLN 74 HB3 0.06 -0.06 -0.01 -0.04 2.02 1.97 2kklA19 GLN 74 HG2 0.05 0.29 -0.15 -0.04 2.40 2.55 2kklA19 GLN 74 HG3 0.04 -0.04 0.08 -0.04 2.39 2.43 2kklA19 GLN 74 HE21 0.02 0.07 0.03 -0.04 6.97 7.05 2kklA19 GLN 74 HE22 0.01 -0.13 -0.03 -0.04 7.69 7.49 2kklA19 ALA 75 H 0.05 0.14 0.11 -0.55 8.40 8.16 2kklA19 ALA 75 HA 0.07 -0.04 0.46 -0.75 4.34 4.07 2kklA19 ALA 75 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 2kklA19 ILE 76 H 0.07 -0.05 0.22 -0.55 8.25 7.95 2kklA19 ILE 76 HA 0.08 0.13 0.59 -0.75 4.18 4.22 2kklA19 ILE 76 HB 0.03 0.15 0.21 -0.04 1.89 2.24 2kklA19 ILE 76 HG12 0.02 -0.12 -0.38 -0.04 1.49 0.98 2kklA19 ILE 76 HG13 0.01 0.03 -0.04 -0.04 1.21 1.17 2kklA19 ILE 76 HG23 0.02 -0.01 -0.01 -0.04 0.93 0.89 2kklA19 ILE 76 HD13 0.02 -0.03 0.13 -0.04 0.88 0.96 2kklA19 THR 77 H 0.17 0.25 0.15 -0.55 8.28 8.30 2kklA19 THR 77 HA 0.08 0.24 0.93 -0.75 4.39 4.89 2kklA19 THR 77 HB 0.18 -0.09 0.15 -0.04 4.32 4.53 2kklA19 THR 77 HG23 0.06 0.00 -0.02 -0.04 1.22 1.22 2kklA19 SER 78 H 0.06 0.31 0.27 -0.55 8.46 8.55 2kklA19 SER 78 HA 0.04 0.00 0.78 -0.75 4.49 4.56 2kklA19 SER 78 HB2 0.02 0.11 0.14 -0.04 3.95 4.19 2kklA19 SER 78 HB3 0.02 0.09 0.17 -0.04 3.93 4.16 2kklA19 ALA 79 H 0.01 0.27 0.37 -0.55 8.40 8.50 2kklA19 ALA 79 HA 0.04 0.22 0.73 -0.75 4.34 4.57 2kklA19 ALA 79 HB3 0.06 -0.06 -0.01 -0.04 1.41 1.35 2kklA19 GLY 80 H -0.06 -0.08 0.01 -0.55 8.43 7.76 2kklA19 GLY 80 HA2 -0.11 0.05 0.36 -0.51 4.01 3.80 2kklA19 GLY 80 HA3 -0.00 0.24 0.47 -0.51 4.01 4.20 2kklA19 ARG 81 H 0.05 0.72 0.17 -0.55 8.46 8.85 2kklA19 ARG 81 HA 0.21 -0.06 0.51 -0.75 4.34 4.25 2kklA19 ARG 81 HB2 0.04 0.06 0.05 -0.04 1.90 2.01 2kklA19 ARG 81 HB3 0.03 -0.05 0.01 -0.04 1.80 1.74 2kklA19 ARG 81 HG2 0.06 -0.08 0.08 -0.04 1.67 1.69 2kklA19 ARG 81 HG3 0.05 0.20 0.21 -0.04 1.67 2.08 2kklA19 ARG 81 HD2 0.02 -0.11 0.02 -0.04 3.22 3.11 2kklA19 ARG 81 HD3 0.02 0.04 0.01 -0.04 3.22 3.24 2kklA19 HIS 82 H 0.23 0.01 0.18 -0.55 8.41 8.28 2kklA19 HIS 82 HA 0.13 0.26 0.52 -0.75 4.63 4.79 2kklA19 HIS 82 HB2 -0.83 -0.01 0.03 -0.04 3.26 2.42 2kklA19 HIS 82 HB3 -0.60 -0.05 0.15 -0.04 3.20 2.66 2kklA19 HIS 82 HD2 -0.10 0.07 -0.18 -0.04 6.97 6.72 2kklA19 HIS 82 HE1 -0.10 -0.03 -0.02 -0.04 7.75 7.55 2kklA19 PRO 83 HA -0.66 -0.04 0.38 -0.51 4.44 3.61 2kklA19 PRO 83 HB2 -0.16 0.04 0.00 -0.04 2.28 2.13 2kklA19 PRO 83 HB3 -0.23 0.00 0.07 -0.04 2.02 1.82 2kklA19 PRO 83 HG2 -0.12 0.03 0.07 -0.04 2.03 1.97 2kklA19 PRO 83 HG3 -0.38 0.03 0.08 -0.04 2.03 1.72 2kklA19 PRO 83 HD2 -0.09 0.05 0.13 -0.04 3.68 3.73 2kklA19 PRO 83 HD3 -0.21 0.08 0.23 -0.04 3.65 3.70 2kklA19 ASP 84 H -0.14 0.07 0.16 -0.55 8.40 7.95 2kklA19 ASP 84 HA -0.03 -0.05 0.33 -0.75 4.63 4.13 2kklA19 ASP 84 HB2 -0.04 0.17 -0.20 -0.04 2.71 2.60 2kklA19 ASP 84 HB3 -0.02 0.01 0.25 -0.04 2.70 2.90 2kklA19 SER 85 H -0.04 0.23 -0.34 -0.55 8.46 7.76 2kklA19 SER 85 HA 0.03 -0.13 0.62 -0.75 4.49 4.26 2kklA19 SER 85 HB2 0.03 -0.18 0.04 -0.04 3.95 3.80 2kklA19 SER 85 HB3 0.01 0.12 -0.43 -0.04 3.93 3.59 2kklA19 ASP 86 H 0.03 0.07 0.09 -0.55 8.40 8.05 2kklA19 ASP 86 HA 0.08 0.06 0.43 -0.75 4.63 4.45 2kklA19 ASP 86 HB2 0.01 -0.10 0.10 -0.04 2.71 2.68 2kklA19 ASP 86 HB3 0.07 -0.02 0.04 -0.04 2.70 2.75 2kklA19 ILE 87 H -0.07 0.02 -0.20 -0.55 8.25 7.46 2kklA19 ILE 87 HA -1.15 -0.02 0.47 -0.75 4.18 2.72 2kklA19 ILE 87 HB -0.10 0.18 -0.01 -0.04 1.89 1.92 2kklA19 ILE 87 HG12 -0.30 -0.02 -0.16 -0.04 1.49 0.97 2kklA19 ILE 87 HG13 -0.19 -0.08 -0.15 -0.04 1.21 0.76 2kklA19 ILE 87 HG23 -0.35 -0.05 -0.23 -0.04 0.93 0.26 2kklA19 ILE 87 HD13 -0.37 0.01 -0.17 -0.04 0.88 0.31 2kklA19 PHE 88 H -1.26 0.09 -0.02 -0.55 8.34 6.60 2kklA19 PHE 88 HA -0.12 0.32 0.56 -0.75 4.62 4.63 2kklA19 PHE 88 HB2 0.03 0.13 -0.17 -0.04 3.15 3.09 2kklA19 PHE 88 HB3 0.06 -0.09 0.10 -0.04 3.06 3.09 2kklA19 PHE 88 HD2 0.05 0.03 -0.17 -0.04 7.28 7.15 2kklA19 PHE 88 HE2 0.02 -0.07 0.01 -0.04 7.38 7.30 2kklA19 PHE 88 HZ 0.02 -0.07 -0.02 -0.04 7.32 7.21 2kklA19 LEU 89 H -0.29 0.05 -0.07 -0.55 8.37 7.51 2kklA19 LEU 89 HA -0.38 0.01 0.53 -0.75 4.35 3.76 2kklA19 LEU 89 HB2 -0.17 -0.00 0.03 -0.04 1.64 1.45 2kklA19 LEU 89 HB3 -0.25 -0.04 -0.06 -0.04 1.64 1.24 2kklA19 LEU 89 HG -0.20 -0.05 -0.15 -0.04 1.64 1.21 2kklA19 LEU 89 HD13 0.04 -0.00 -0.12 -0.04 0.93 0.80 2kklA19 LEU 89 HD23 -0.10 0.00 -0.14 -0.04 0.89 0.61 2kklA19 ASP 90 H -0.69 0.01 0.10 -0.55 8.40 7.28 2kklA19 ASP 90 HA -0.41 0.12 0.33 -0.75 4.63 3.92 2kklA19 ASP 90 HB2 -0.35 0.04 0.16 -0.04 2.71 2.52 2kklA19 ASP 90 HB3 -0.45 -0.10 0.19 -0.04 2.70 2.30 2kklA19 ASP 91 H 0.10 0.01 -0.02 -0.55 8.40 7.94 2kklA19 ASP 91 HA 0.03 0.34 0.54 -0.75 4.63 4.79 2kklA19 ASP 91 HB2 0.04 -0.12 0.08 -0.04 2.71 2.67 2kklA19 ASP 91 HB3 0.03 0.06 0.12 -0.04 2.70 2.87 2kklA19 VAL 92 H 0.07 0.21 0.10 -0.55 8.24 8.08 2kklA19 VAL 92 HA 0.03 0.08 0.42 -0.75 4.13 3.90 2kklA19 VAL 92 HB -0.00 -0.08 0.17 -0.04 2.12 2.17 2kklA19 VAL 92 HG13 -0.07 0.03 -0.03 -0.04 0.97 0.85 2kklA19 VAL 92 HG23 0.16 -0.02 -0.07 -0.04 0.95 0.98 2kklA19 THR 93 H 0.03 0.33 0.57 -0.55 8.28 8.67 2kklA19 THR 93 HA -0.04 0.21 0.78 -0.75 4.39 4.58 2kklA19 THR 93 HB -0.06 0.06 0.14 -0.04 4.32 4.41 2kklA19 THR 93 HG23 -0.11 0.03 -0.10 -0.04 1.22 1.01 2kklA19 VAL 94 H 0.08 0.54 -0.22 -0.55 8.24 8.09 2kklA19 VAL 94 HA 0.01 0.06 0.83 -0.75 4.13 4.28 2kklA19 VAL 94 HB 0.09 0.03 -0.03 -0.04 2.12 2.18 2kklA19 VAL 94 HG13 0.01 0.02 -0.19 -0.04 0.97 0.77 2kklA19 VAL 94 HG23 0.18 -0.05 -0.18 -0.04 0.95 0.86 2kklA19 SER 95 H 0.02 0.04 0.04 -0.55 8.46 8.01 2kklA19 SER 95 HA 0.01 0.21 0.52 -0.75 4.49 4.47 2kklA19 SER 95 HB2 -0.01 0.10 0.04 -0.04 3.95 4.04 2kklA19 SER 95 HB3 0.06 -0.11 0.09 -0.04 3.93 3.93 2kklA19 ARG 96 H 0.03 0.12 0.11 -0.55 8.46 8.17 2kklA19 ARG 96 HA 0.03 0.13 0.43 -0.75 4.34 4.18 2kklA19 ARG 96 HB2 0.02 -0.06 0.12 -0.04 1.90 1.94 2kklA19 ARG 96 HB3 0.02 0.07 0.03 -0.04 1.80 1.88 2kklA19 ARG 96 HG2 0.03 0.05 0.05 -0.04 1.67 1.76 2kklA19 ARG 96 HG3 0.02 -0.06 0.08 -0.04 1.67 1.66 2kklA19 ARG 96 HD2 0.02 0.01 0.02 -0.04 3.22 3.22 2kklA19 ARG 96 HD3 0.02 -0.01 0.03 -0.04 3.22 3.21 2kklA19 ARG 97 H 0.04 -0.04 -0.20 -0.55 8.46 7.71 2kklA19 ARG 97 HA 0.01 0.22 0.38 -0.75 4.34 4.20 2kklA19 ARG 97 HB2 -0.02 -0.03 0.25 -0.04 1.90 2.07 2kklA19 ARG 97 HB3 0.01 0.28 0.09 -0.04 1.80 2.14 2kklA19 ARG 97 HG2 0.01 -0.13 -0.21 -0.04 1.67 1.30 2kklA19 ARG 97 HG3 -0.01 -0.00 0.01 -0.04 1.67 1.62 2kklA19 ARG 97 HD2 -0.02 -0.00 0.02 -0.04 3.22 3.18 2kklA19 ARG 97 HD3 -0.00 0.06 -0.03 -0.04 3.22 3.21 2kklA19 HIS 98 H 0.10 0.14 -0.09 -0.55 8.41 8.01 2kklA19 HIS 98 HA -0.04 0.14 0.39 -0.75 4.63 4.37 2kklA19 HIS 98 HB2 -0.02 -0.15 0.14 -0.04 3.26 3.19 2kklA19 HIS 98 HB3 -0.04 -0.00 0.01 -0.04 3.20 3.12 2kklA19 HIS 98 HD2 -0.08 -0.08 -0.01 -0.04 6.97 6.76 2kklA19 HIS 98 HE1 -0.02 -0.00 -0.01 -0.04 7.75 7.68 2kklA19 ALA 99 H -0.04 -0.02 -0.87 -0.55 8.40 6.92 2kklA19 ALA 99 HA -0.25 0.18 0.78 -0.75 4.34 4.29 2kklA19 ALA 99 HB3 -0.19 -0.02 -0.14 -0.04 1.41 1.02 2kklA19 GLU 100 H -0.36 0.45 0.28 -0.55 8.60 8.42 2kklA19 GLU 100 HA -0.15 0.14 0.91 -0.75 4.29 4.43 2kklA19 GLU 100 HB2 -0.09 0.04 -0.10 -0.04 2.09 1.88 2kklA19 GLU 100 HB3 -0.13 0.02 0.06 -0.04 1.99 1.90 2kklA19 GLU 100 HG2 -0.02 0.04 -0.29 -0.04 2.34 2.02 2kklA19 GLU 100 HG3 -0.00 0.04 -0.09 -0.04 2.34 2.24 2kklA19 PHE 101 H 0.11 0.74 0.33 -0.55 8.34 8.98 2kklA19 PHE 101 HA 0.02 0.21 1.10 -0.75 4.62 5.20 2kklA19 PHE 101 HB2 0.06 -0.01 0.18 -0.04 3.15 3.34 2kklA19 PHE 101 HB3 0.12 0.00 0.12 -0.04 3.06 3.26 2kklA19 PHE 101 HD2 0.01 0.20 -0.13 -0.04 7.28 7.32 2kklA19 PHE 101 HE2 -0.01 -0.01 -0.22 -0.04 7.38 7.09 2kklA19 PHE 101 HZ 0.01 -0.02 -0.21 -0.04 7.32 7.06 2kklA19 ARG 102 H 0.17 0.45 0.28 -0.55 8.46 8.81 2kklA19 ARG 102 HA 0.09 0.05 0.95 -0.75 4.34 4.67 2kklA19 ARG 102 HB2 0.02 -0.02 -0.03 -0.04 1.90 1.83 2kklA19 ARG 102 HB3 0.01 0.04 -0.03 -0.04 1.80 1.77 2kklA19 ARG 102 HG2 0.02 0.06 -0.11 -0.04 1.67 1.59 2kklA19 ARG 102 HG3 0.01 -0.04 -0.63 -0.04 1.67 0.97 2kklA19 ARG 102 HD2 -0.02 0.03 -0.14 -0.04 3.22 3.05 2kklA19 ARG 102 HD3 -0.02 -0.02 -0.14 -0.04 3.22 3.00 2kklA19 LEU 103 H 0.00 0.11 0.21 -0.55 8.37 8.14 2kklA19 LEU 103 HA -0.30 0.22 0.90 -0.75 4.35 4.41 2kklA19 LEU 103 HB2 -0.25 -0.00 -0.04 -0.04 1.64 1.31 2kklA19 LEU 103 HB3 -0.11 -0.05 0.17 -0.04 1.64 1.61 2kklA19 LEU 103 HG -0.27 0.13 -0.27 -0.04 1.64 1.19 2kklA19 LEU 103 HD13 -1.25 0.00 -0.27 -0.04 0.93 -0.62 2kklA19 LEU 103 HD23 -0.18 0.00 -0.12 -0.04 0.89 0.56 2kklA19 GLU 104 H -0.18 0.52 0.14 -0.55 8.60 8.53 2kklA19 GLU 104 HA -0.07 0.20 0.77 -0.75 4.29 4.44 2kklA19 GLU 104 HB2 -0.05 -0.02 0.17 -0.04 2.09 2.14 2kklA19 GLU 104 HB3 -0.05 0.04 -0.02 -0.04 1.99 1.92 2kklA19 GLU 104 HG2 -0.10 -0.02 0.08 -0.04 2.34 2.27 2kklA19 GLU 104 HG3 -0.05 0.02 0.03 -0.04 2.34 2.31 2kklA19 ASN 105 H -0.06 0.17 0.08 -0.55 8.53 8.18 2kklA19 ASN 105 HA -0.05 0.15 0.64 -0.75 4.76 4.75 2kklA19 ASN 105 HB2 -0.03 0.05 0.10 -0.04 2.88 2.96 2kklA19 ASN 105 HB3 -0.03 0.00 0.09 -0.04 2.79 2.81 2kklA19 ASN 105 HD21 -0.02 0.02 0.04 -0.04 7.03 7.03 2kklA19 ASN 105 HD22 -0.02 0.01 0.03 -0.04 7.74 7.73 2kklA19 ASN 106 H -0.10 0.41 0.03 -0.55 8.53 8.32 2kklA19 ASN 106 HA -0.10 0.03 0.26 -0.75 4.76 4.19 2kklA19 ASN 106 HB2 -0.02 0.16 -0.20 -0.04 2.88 2.78 2kklA19 ASN 106 HB3 -0.00 -0.01 0.23 -0.04 2.79 2.97 2kklA19 ASN 106 HD21 -0.01 0.03 -0.03 -0.04 7.03 6.98 2kklA19 ASN 106 HD22 -0.01 -0.00 -0.00 -0.04 7.74 7.69 2kklA19 GLU 107 H -0.18 -0.01 -0.64 -0.55 8.60 7.22 2kklA19 GLU 107 HA -0.00 0.15 0.73 -0.75 4.29 4.41 2kklA19 GLU 107 HB2 -0.06 -0.16 -0.08 -0.04 2.09 1.75 2kklA19 GLU 107 HB3 -0.02 0.07 -0.04 -0.04 1.99 1.96 2kklA19 GLU 107 HG2 -0.02 0.22 -0.54 -0.04 2.34 1.95 2kklA19 GLU 107 HG3 -0.01 -0.07 -0.06 -0.04 2.34 2.16 2kklA19 PHE 108 H 0.18 0.20 0.08 -0.55 8.34 8.25 2kklA19 PHE 108 HA 0.02 0.18 0.79 -0.75 4.62 4.85 2kklA19 PHE 108 HB2 -0.04 -0.01 0.01 -0.04 3.15 3.07 2kklA19 PHE 108 HB3 0.00 0.02 -0.04 -0.04 3.06 3.00 2kklA19 PHE 108 HD2 0.09 0.00 -0.16 -0.04 7.28 7.17 2kklA19 PHE 108 HE2 0.05 0.10 -0.23 -0.04 7.38 7.26 2kklA19 PHE 108 HZ 0.04 0.09 -0.18 -0.04 7.32 7.23 2kklA19 ASN 109 H 0.20 0.38 0.36 -0.55 8.53 8.93 2kklA19 ASN 109 HA 0.04 -0.07 0.90 -0.75 4.76 4.88 2kklA19 ASN 109 HB2 0.01 0.12 0.11 -0.04 2.88 3.08 2kklA19 ASN 109 HB3 0.00 -0.00 -0.09 -0.04 2.79 2.66 2kklA19 ASN 109 HD21 -0.01 -0.01 -0.13 -0.04 7.03 6.84 2kklA19 ASN 109 HD22 -0.01 -0.04 -0.16 -0.04 7.74 7.48 2kklA19 VAL 110 H 0.03 0.84 0.41 -0.55 8.24 8.97 2kklA19 VAL 110 HA -0.20 0.19 1.04 -0.75 4.13 4.42 2kklA19 VAL 110 HB 0.18 -0.04 -0.14 -0.04 2.12 2.08 2kklA19 VAL 110 HG13 -0.02 0.04 -0.02 -0.04 0.97 0.92 2kklA19 VAL 110 HG23 -0.55 0.01 -0.15 -0.04 0.95 0.21 2kklA19 VAL 111 H -0.26 0.82 0.41 -0.55 8.24 8.67 2kklA19 VAL 111 HA -0.10 0.16 1.05 -0.75 4.13 4.50 2kklA19 VAL 111 HB -0.10 0.02 0.04 -0.04 2.12 2.04 2kklA19 VAL 111 HG13 -0.07 -0.01 -0.20 -0.04 0.97 0.65 2kklA19 VAL 111 HG23 -0.05 -0.03 -0.21 -0.04 0.95 0.63 2kklA19 ASP 112 H -0.11 0.59 0.35 -0.55 8.40 8.68 2kklA19 ASP 112 HA -0.23 0.02 0.81 -0.75 4.63 4.47 2kklA19 ASP 112 HB2 -0.15 -0.07 0.23 -0.04 2.71 2.67 2kklA19 ASP 112 HB3 -0.11 0.00 0.31 -0.04 2.70 2.86 2kklA19 VAL 113 H -0.20 0.18 0.09 -0.55 8.24 7.77 2kklA19 VAL 113 HA -0.09 -0.01 0.44 -0.75 4.13 3.73 2kklA19 VAL 113 HB -0.07 -0.04 0.09 -0.04 2.12 2.06 2kklA19 VAL 113 HG13 -0.08 0.00 -0.04 -0.04 0.97 0.82 2kklA19 VAL 113 HG23 -0.13 -0.00 0.06 -0.04 0.95 0.84 2kklA19 GLY 114 H -0.08 0.38 0.28 -0.55 8.43 8.47 2kklA19 GLY 114 HA2 -0.04 -0.06 0.29 -0.51 4.01 3.70 2kklA19 GLY 114 HA3 -0.04 0.08 0.60 -0.51 4.01 4.14 2kklA19 SER 115 H -0.01 0.03 0.07 -0.55 8.46 8.00 2kklA19 SER 115 HA 0.03 -0.11 0.41 -0.75 4.49 4.06 2kklA19 SER 115 HB2 0.02 0.21 -0.35 -0.04 3.95 3.78 2kklA19 SER 115 HB3 0.11 0.11 -0.02 -0.04 3.93 4.08 2kklA19 LEU 116 H 0.03 0.06 0.09 -0.55 8.37 8.00 2kklA19 LEU 116 HA 0.02 0.08 0.35 -0.75 4.35 4.04 2kklA19 LEU 116 HB2 0.03 -0.05 0.12 -0.04 1.64 1.70 2kklA19 LEU 116 HB3 0.03 0.04 -0.04 -0.04 1.64 1.63 2kklA19 LEU 116 HG 0.01 0.03 0.03 -0.04 1.64 1.66 2kklA19 LEU 116 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 2kklA19 LEU 116 HD23 0.01 0.01 0.01 -0.04 0.89 0.88 2kklA19 ASN 117 H 0.07 -0.03 -0.17 -0.55 8.53 7.86 2kklA19 ASN 117 HA 0.25 0.10 0.58 -0.75 4.76 4.94 2kklA19 ASN 117 HB2 0.09 -0.06 0.05 -0.04 2.88 2.91 2kklA19 ASN 117 HB3 0.12 -0.02 0.12 -0.04 2.79 2.98 2kklA19 ASN 117 HD21 0.12 -0.04 -0.03 -0.04 7.03 7.03 2kklA19 ASN 117 HD22 0.14 0.01 -0.05 -0.04 7.74 7.80 2kklA19 GLY 118 H 0.23 0.23 -0.03 -0.55 8.43 8.31 2kklA19 GLY 118 HA2 0.07 0.04 0.54 -0.51 4.01 4.15 2kklA19 GLY 118 HA3 -0.05 0.05 0.34 -0.51 4.01 3.84 2kklA19 THR 119 H -0.21 0.14 0.13 -0.55 8.28 7.80 2kklA19 THR 119 HA -0.37 0.16 0.58 -0.75 4.39 4.00 2kklA19 THR 119 HB -0.13 0.04 0.00 -0.04 4.32 4.19 2kklA19 THR 119 HG23 -0.05 0.01 -0.16 -0.04 1.22 0.98 2kklA19 TYR 120 H -0.23 0.36 0.32 -0.55 8.29 8.20 2kklA19 TYR 120 HA 0.01 0.01 0.92 -0.75 4.56 4.76 2kklA19 TYR 120 HB2 0.02 -0.01 -0.01 -0.04 3.06 3.02 2kklA19 TYR 120 HB3 0.02 0.03 -0.00 -0.04 2.98 2.98 2kklA19 TYR 120 HD2 0.02 -0.03 -0.10 -0.04 7.15 7.00 2kklA19 TYR 120 HE2 0.02 -0.16 -0.04 -0.04 6.85 6.62 2kklA19 VAL 121 H 0.14 0.17 0.00 -0.55 8.24 8.00 2kklA19 VAL 121 HA 0.08 0.19 0.78 -0.75 4.13 4.43 2kklA19 VAL 121 HB 0.05 0.01 -0.02 -0.04 2.12 2.12 2kklA19 VAL 121 HG13 0.04 -0.01 -0.10 -0.04 0.97 0.86 2kklA19 VAL 121 HG23 0.04 -0.01 0.09 -0.04 0.95 1.03 2kklA19 ASN 122 H 0.06 0.16 0.13 -0.55 8.53 8.33 2kklA19 ASN 122 HA 0.05 0.05 0.30 -0.75 4.76 4.40 2kklA19 ASN 122 HB2 0.04 0.04 0.06 -0.04 2.88 2.97 2kklA19 ASN 122 HB3 0.05 -0.03 0.18 -0.04 2.79 2.95 2kklA19 ASN 122 HD21 0.03 0.04 0.02 -0.04 7.03 7.08 2kklA19 ASN 122 HD22 0.03 -0.00 0.01 -0.04 7.74 7.74 2kklA19 ARG 123 H 0.04 -0.10 -0.46 -0.55 8.46 7.39 2kklA19 ARG 123 HA 0.02 0.07 0.45 -0.75 4.34 4.12 2kklA19 ARG 123 HB2 0.02 0.02 0.15 -0.04 1.90 2.05 2kklA19 ARG 123 HB3 0.02 -0.01 0.18 -0.04 1.80 1.94 2kklA19 ARG 123 HG2 0.02 0.04 0.01 -0.04 1.67 1.70 2kklA19 ARG 123 HG3 0.02 -0.06 0.01 -0.04 1.67 1.60 2kklA19 ARG 123 HD2 0.02 -0.00 0.04 -0.04 3.22 3.23 2kklA19 ARG 123 HD3 0.01 0.01 0.04 -0.04 3.22 3.24 2kklA19 GLU 124 H 0.02 0.01 0.12 -0.55 8.60 8.21 2kklA19 GLU 124 HA -0.00 0.23 0.83 -0.75 4.29 4.59 2kklA19 GLU 124 HB2 -0.00 0.09 0.05 -0.04 2.09 2.19 2kklA19 GLU 124 HB3 -0.00 -0.02 0.06 -0.04 1.99 1.99 2kklA19 GLU 124 HG2 0.01 -0.08 0.11 -0.04 2.34 2.34 2kklA19 GLU 124 HG3 0.02 -0.01 0.07 -0.04 2.34 2.37 2kklA19 PRO 125 HA 0.17 -0.09 0.51 -0.51 4.44 4.51 2kklA19 PRO 125 HB2 0.02 0.04 -0.03 -0.04 2.28 2.26 2kklA19 PRO 125 HB3 -0.29 0.04 0.09 -0.04 2.02 1.82 2kklA19 PRO 125 HG2 -0.06 -0.01 0.11 -0.04 2.03 2.03 2kklA19 PRO 125 HG3 -0.20 0.04 0.08 -0.04 2.03 1.91 2kklA19 PRO 125 HD2 -0.04 0.04 0.25 -0.04 3.68 3.90 2kklA19 PRO 125 HD3 -0.07 0.23 0.21 -0.04 3.65 3.98 2kklA19 VAL 126 H 0.16 0.26 0.33 -0.55 8.24 8.44 2kklA19 VAL 126 HA 0.05 0.11 0.80 -0.75 4.13 4.34 2kklA19 VAL 126 HB 0.02 -0.11 0.22 -0.04 2.12 2.20 2kklA19 VAL 126 HG13 0.03 0.06 -0.15 -0.04 0.97 0.87 2kklA19 VAL 126 HG23 0.03 -0.04 -0.04 -0.04 0.95 0.87 2kklA19 ASP 127 H 0.02 0.12 0.23 -0.55 8.40 8.21 2kklA19 ASP 127 HA -0.01 0.21 0.59 -0.75 4.63 4.67 2kklA19 ASP 127 HB2 -0.01 -0.05 0.16 -0.04 2.71 2.76 2kklA19 ASP 127 HB3 -0.03 0.02 0.15 -0.04 2.70 2.79 2kklA19 SER 128 H -0.01 0.08 -0.14 -0.55 8.46 7.86 2kklA19 SER 128 HA -0.05 0.21 0.67 -0.75 4.49 4.57 2kklA19 SER 128 HB2 -0.03 0.04 0.12 -0.04 3.95 4.04 2kklA19 SER 128 HB3 -0.05 -0.00 0.04 -0.04 3.93 3.88 2kklA19 ALA 129 H -0.02 0.63 0.36 -0.55 8.40 8.82 2kklA19 ALA 129 HA -0.00 0.09 0.63 -0.75 4.34 4.31 2kklA19 ALA 129 HB3 0.01 0.03 -0.10 -0.04 1.41 1.31 2kklA19 VAL 130 H -0.01 0.18 0.15 -0.55 8.24 8.01 2kklA19 VAL 130 HA -0.02 0.06 0.94 -0.75 4.13 4.35 2kklA19 VAL 130 HB -0.02 -0.02 0.13 -0.04 2.12 2.16 2kklA19 VAL 130 HG13 -0.03 0.05 -0.11 -0.04 0.97 0.83 2kklA19 VAL 130 HG23 -0.01 -0.01 -0.07 -0.04 0.95 0.81 2kklA19 LEU 131 H -0.10 0.41 0.35 -0.55 8.37 8.50 2kklA19 LEU 131 HA -0.29 0.03 0.50 -0.75 4.35 3.84 2kklA19 LEU 131 HB2 -0.55 0.05 -0.08 -0.04 1.64 1.01 2kklA19 LEU 131 HB3 -1.90 -0.03 -0.13 -0.04 1.64 -0.45 2kklA19 LEU 131 HG -0.07 -0.06 -0.20 -0.04 1.64 1.27 2kklA19 LEU 131 HD13 -0.04 -0.01 -0.27 -0.04 0.93 0.57 2kklA19 LEU 131 HD23 -0.09 0.00 -0.24 -0.04 0.89 0.52 2kklA19 ALA 132 H -0.24 0.19 0.16 -0.55 8.40 7.97 2kklA19 ALA 132 HA 0.07 0.08 0.61 -0.75 4.34 4.35 2kklA19 ALA 132 HB3 0.02 0.04 -0.07 -0.04 1.41 1.35 2kklA19 ASN 133 H 0.21 0.14 0.10 -0.55 8.53 8.44 2kklA19 ASN 133 HA 0.14 -0.09 0.40 -0.75 4.76 4.46 2kklA19 ASN 133 HB2 0.01 0.02 0.06 -0.04 2.88 2.92 2kklA19 ASN 133 HB3 0.06 0.01 0.16 -0.04 2.79 2.99 2kklA19 ASN 133 HD21 0.01 0.01 0.01 -0.04 7.03 7.02 2kklA19 ASN 133 HD22 0.02 0.02 0.01 -0.04 7.74 7.75 2kklA19 GLY 134 H 0.07 0.16 0.42 -0.55 8.43 8.53 2kklA19 GLY 134 HA2 0.04 -0.02 0.39 -0.51 4.01 3.91 2kklA19 GLY 134 HA3 0.05 0.07 0.65 -0.51 4.01 4.27 2kklA19 ASP 135 H 0.28 0.29 0.20 -0.55 8.40 8.61 2kklA19 ASP 135 HA 0.08 0.07 0.71 -0.75 4.63 4.73 2kklA19 ASP 135 HB2 0.13 -0.05 0.23 -0.04 2.71 2.98 2kklA19 ASP 135 HB3 0.03 -0.00 0.06 -0.04 2.70 2.75 2kklA19 GLU 136 H 0.08 0.13 0.26 -0.55 8.60 8.52 2kklA19 GLU 136 HA 0.11 0.03 1.04 -0.75 4.29 4.72 2kklA19 GLU 136 HB2 0.07 0.06 0.03 -0.04 2.09 2.21 2kklA19 GLU 136 HB3 0.07 -0.09 0.14 -0.04 1.99 2.07 2kklA19 GLU 136 HG2 0.08 0.05 -0.22 -0.04 2.34 2.21 2kklA19 GLU 136 HG3 0.08 0.02 0.09 -0.04 2.34 2.48 2kklA19 VAL 137 H 0.11 0.63 0.41 -0.55 8.24 8.85 2kklA19 VAL 137 HA 0.10 0.15 0.87 -0.75 4.13 4.50 2kklA19 VAL 137 HB 0.14 -0.02 -0.08 -0.04 2.12 2.12 2kklA19 VAL 137 HG13 0.19 -0.02 -0.26 -0.04 0.97 0.84 2kklA19 VAL 137 HG23 0.16 -0.01 -0.31 -0.04 0.95 0.75 2kklA19 GLN 138 H 0.07 0.29 0.12 -0.55 8.47 8.41 2kklA19 GLN 138 HA 0.08 0.08 0.95 -0.75 4.36 4.71 2kklA19 GLN 138 HB2 0.09 -0.02 -0.13 -0.04 2.15 2.05 2kklA19 GLN 138 HB3 0.10 0.08 0.16 -0.04 2.02 2.32 2kklA19 GLN 138 HG2 0.07 0.01 -0.32 -0.04 2.40 2.13 2kklA19 GLN 138 HG3 0.07 0.01 -0.10 -0.04 2.39 2.32 2kklA19 GLN 138 HE21 0.06 0.01 -0.11 -0.04 6.97 6.89 2kklA19 GLN 138 HE22 0.07 -0.01 -0.08 -0.04 7.69 7.63 2kklA19 ILE 139 H 0.08 0.44 0.12 -0.55 8.25 8.34 2kklA19 ILE 139 HA -0.04 0.12 0.81 -0.75 4.18 4.31 2kklA19 ILE 139 HB 0.11 -0.00 -0.02 -0.04 1.89 1.93 2kklA19 ILE 139 HG12 -0.03 0.05 -0.14 -0.04 1.49 1.34 2kklA19 ILE 139 HG13 0.06 -0.11 -0.63 -0.04 1.21 0.49 2kklA19 ILE 139 HG23 0.06 -0.02 -0.20 -0.04 0.93 0.72 2kklA19 ILE 139 HD13 0.12 -0.01 -0.19 -0.04 0.88 0.76 2kklA19 GLY 140 H -0.03 0.17 0.03 -0.55 8.43 8.05 2kklA19 GLY 140 HA2 -0.03 0.10 0.29 -0.51 4.01 3.86 2kklA19 GLY 140 HA3 0.02 -0.07 0.32 -0.51 4.01 3.77 2kklA19 LYS 141 H -0.18 0.03 0.20 -0.55 8.42 7.91 2kklA19 LYS 141 HA -0.13 0.19 0.63 -0.75 4.32 4.25 2kklA19 LYS 141 HB2 -0.24 -0.01 0.05 -0.04 1.87 1.63 2kklA19 LYS 141 HB3 -0.70 -0.06 0.05 -0.04 1.79 1.04 2kklA19 LYS 141 HG2 -0.29 -0.01 0.03 -0.04 1.46 1.15 2kklA19 LYS 141 HG3 -0.16 0.05 0.07 -0.04 1.46 1.38 2kklA19 LYS 141 HD2 -0.16 0.01 -0.01 -0.04 1.69 1.49 2kklA19 LYS 141 HD3 -0.28 -0.05 -0.01 -0.04 1.68 1.30 2kklA19 LYS 141 HE2 -0.12 -0.01 -0.01 -0.04 2.99 2.81 2kklA19 LYS 141 HE3 -0.09 0.03 -0.00 -0.04 2.99 2.89 2kklA19 PHE 142 H -0.09 0.05 0.06 -0.55 8.34 7.80 2kklA19 PHE 142 HA 0.02 0.15 0.72 -0.75 4.62 4.76 2kklA19 PHE 142 HB2 0.02 0.02 0.10 -0.04 3.15 3.25 2kklA19 PHE 142 HB3 0.03 0.03 0.03 -0.04 3.06 3.11 2kklA19 PHE 142 HD2 -0.00 0.10 0.08 -0.04 7.28 7.42 2kklA19 PHE 142 HE2 -0.02 0.08 0.01 -0.04 7.38 7.41 2kklA19 PHE 142 HZ -0.02 -0.03 -0.02 -0.04 7.32 7.21 2kklA19 ARG 143 H 0.15 0.28 0.28 -0.55 8.46 8.61 2kklA19 ARG 143 HA 0.10 0.14 0.93 -0.75 4.34 4.76 2kklA19 ARG 143 HB2 0.07 -0.13 0.17 -0.04 1.90 1.97 2kklA19 ARG 143 HB3 0.07 0.07 0.04 -0.04 1.80 1.93 2kklA19 ARG 143 HG2 0.06 0.04 -0.11 -0.04 1.67 1.62 2kklA19 ARG 143 HG3 0.04 0.07 -0.23 -0.04 1.67 1.50 2kklA19 ARG 143 HD2 0.03 0.03 -0.07 -0.04 3.22 3.17 2kklA19 ARG 143 HD3 0.03 -0.04 -0.04 -0.04 3.22 3.14 2kklA19 LEU 144 H 0.11 0.68 0.37 -0.55 8.37 8.99 2kklA19 LEU 144 HA 0.09 0.13 1.02 -0.75 4.35 4.84 2kklA19 LEU 144 HB2 0.13 -0.01 -0.07 -0.04 1.64 1.64 2kklA19 LEU 144 HB3 0.11 -0.02 -0.12 -0.04 1.64 1.57 2kklA19 LEU 144 HG 0.13 0.07 -0.35 -0.04 1.64 1.46 2kklA19 LEU 144 HD13 0.15 -0.03 -0.36 -0.04 0.93 0.65 2kklA19 LEU 144 HD23 0.16 -0.01 -0.26 -0.04 0.89 0.74 2kklA19 VAL 145 H 0.07 0.50 0.34 -0.55 8.24 8.60 2kklA19 VAL 145 HA 0.11 0.03 1.08 -0.75 4.13 4.60 2kklA19 VAL 145 HB 0.06 -0.00 -0.00 -0.04 2.12 2.14 2kklA19 VAL 145 HG13 0.05 0.04 0.09 -0.04 0.97 1.12 2kklA19 VAL 145 HG23 0.07 0.02 -0.13 -0.04 0.95 0.87 2kklA19 PHE 146 H 0.21 0.57 0.32 -0.55 8.34 8.89 2kklA19 PHE 146 HA -0.01 0.14 0.80 -0.75 4.62 4.79 2kklA19 PHE 146 HB2 0.01 -0.05 -0.12 -0.04 3.15 2.94 2kklA19 PHE 146 HB3 0.02 0.06 0.09 -0.04 3.06 3.19 2kklA19 PHE 146 HD2 -0.05 0.02 -0.27 -0.04 7.28 6.93 2kklA19 PHE 146 HE2 -0.10 -0.06 -0.35 -0.04 7.38 6.82 2kklA19 PHE 146 HZ 0.02 0.04 -0.24 -0.04 7.32 7.10 2kklA19 LEU 147 H -0.44 0.58 0.37 -0.55 8.37 8.33 2kklA19 LEU 147 HA -0.28 -0.12 0.88 -0.75 4.35 4.08 2kklA19 LEU 147 HB2 -0.08 0.04 0.02 -0.04 1.64 1.58 2kklA19 LEU 147 HB3 -0.64 0.08 0.03 -0.04 1.64 1.08 2kklA19 LEU 147 HG -0.01 0.09 -0.54 -0.04 1.64 1.13 2kklA19 LEU 147 HD13 0.13 0.01 -0.09 -0.04 0.93 0.94 2kklA19 LEU 147 HD23 -0.08 -0.04 0.10 -0.04 0.89 0.83 2kklA19 THR 148 H -0.33 0.06 0.13 -0.55 8.28 7.59 2kklA19 THR 148 HA -0.32 0.08 0.70 -0.75 4.39 4.10 2kklA19 THR 148 HB -0.12 -0.03 0.20 -0.04 4.32 4.34 2kklA19 THR 148 HG23 -0.07 0.03 0.05 -0.04 1.22 1.20 2kklA19 GLY 149 H -0.12 0.21 0.11 -0.55 8.43 8.08 2kklA19 GLY 149 HA2 -0.05 0.04 0.36 -0.51 4.01 3.84 2kklA19 GLY 149 HA3 -0.06 0.07 0.38 -0.51 4.01 3.89 2kklA19 HIS 150 H 0.00 0.14 0.26 -0.55 8.41 8.28 2kklA19 HIS 150 HA -0.06 0.02 0.29 -0.75 4.63 4.12 2kklA19 HIS 150 HB2 -0.06 -0.04 0.04 -0.04 3.26 3.16 2kklA19 HIS 150 HB3 -0.05 -0.02 0.08 -0.04 3.20 3.17 2kklA19 HIS 150 HD2 -0.06 -0.02 0.01 -0.04 6.97 6.85 2kklA19 HIS 150 HE1 -0.13 0.02 -0.10 -0.04 7.75 7.49 2kklA19 LYS 151 H 0.01 -0.12 -1.20 -0.55 8.42 6.55 2kklA19 LYS 151 HA 0.01 0.05 0.54 -0.75 4.32 4.16 2kklA19 LYS 151 HB2 0.01 0.02 0.05 -0.04 1.87 1.91 2kklA19 LYS 151 HB3 -0.01 -0.07 0.15 -0.04 1.79 1.83 2kklA19 LYS 151 HG2 -0.00 -0.06 -0.04 -0.04 1.46 1.31 2kklA19 LYS 151 HG3 -0.00 0.09 -0.14 -0.04 1.46 1.37 2kklA19 LYS 151 HD2 -0.00 0.03 -0.04 -0.04 1.69 1.63 2kklA19 LYS 151 HD3 0.00 0.00 -0.07 -0.04 1.68 1.58 2kklA19 LYS 151 HE2 -0.00 0.02 -0.13 -0.04 2.99 2.84 2kklA19 LYS 151 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.88 2kklA19 GLN 152 H -0.01 0.24 0.25 -0.55 8.47 8.41 2kklA19 GLN 152 HA -0.03 0.10 0.79 -0.75 4.36 4.47 2kklA19 GLN 152 HB2 -0.04 -0.08 0.01 -0.04 2.15 1.99 2kklA19 GLN 152 HB3 -0.05 0.07 -0.04 -0.04 2.02 1.96 2kklA19 GLN 152 HG2 -0.02 0.07 0.20 -0.04 2.40 2.61 2kklA19 GLN 152 HG3 -0.03 -0.03 -0.02 -0.04 2.39 2.27 2kklA19 GLN 152 HE21 -0.05 -0.02 -0.00 -0.04 6.97 6.86 2kklA19 GLN 152 HE22 -0.14 -0.01 -0.00 -0.04 7.69 7.50 2kklA19 GLY 153 H -0.02 0.06 0.12 -0.55 8.43 8.04 2kklA19 GLY 153 HA2 -0.00 0.05 0.31 -0.51 4.01 3.86 2kklA19 GLY 153 HA3 -0.00 0.11 0.47 -0.51 4.01 4.07 2kklA19 GLU 154 H -0.01 0.07 0.11 -0.55 8.60 8.22 2kklA19 GLU 154 HA 0.00 0.22 0.81 -0.75 4.29 4.57 2kklA19 GLU 154 HB2 -0.01 -0.00 -0.06 -0.04 2.09 1.98 2kklA19 GLU 154 HB3 -0.01 -0.00 0.16 -0.04 1.99 2.10 2kklA19 GLU 154 HG2 -0.00 -0.01 0.08 -0.04 2.34 2.37 2kklA19 GLU 154 HG3 0.00 -0.00 0.17 -0.04 2.34 2.46 2kklA19 ASP 155 H 0.00 0.24 -0.05 -0.55 8.40 8.05 2kklA19 ASP 155 HA 0.01 0.07 0.39 -0.75 4.63 4.34 2kklA19 ASP 155 HB2 -0.00 0.19 -0.12 -0.04 2.71 2.73 2kklA19 ASP 155 HB3 -0.00 -0.00 -0.14 -0.04 2.70 2.52 2kklA19 LEU 156 H 0.02 0.10 0.11 -0.55 8.37 8.06 2kklA19 LEU 156 HA 0.02 0.03 0.48 -0.75 4.35 4.13 2kklA19 LEU 156 HB2 0.03 0.02 0.06 -0.04 1.64 1.70 2kklA19 LEU 156 HB3 0.03 0.04 0.08 -0.04 1.64 1.75 2kklA19 LEU 156 HG 0.02 -0.06 0.09 -0.04 1.64 1.65 2kklA19 LEU 156 HD13 0.02 0.01 0.02 -0.04 0.93 0.94 2kklA19 LEU 156 HD23 0.02 0.00 -0.03 -0.04 0.89 0.84 2kklA19 GLU 157 H 0.04 0.05 0.16 -0.55 8.60 8.30 2kklA19 GLU 157 HA 0.09 0.02 0.39 -0.75 4.29 4.04 2kklA19 GLU 157 HB2 0.04 -0.04 0.11 -0.04 2.09 2.15 2kklA19 GLU 157 HB3 0.00 0.09 0.04 -0.04 1.99 2.09 2kklA19 GLU 157 HG2 0.05 0.03 0.05 -0.04 2.34 2.43 2kklA19 GLU 157 HG3 0.04 -0.03 0.11 -0.04 2.34 2.41 2kklA19 HIS 158 H 0.47 0.06 0.14 -0.55 8.41 8.53 2kklA19 HIS 158 HA 0.00 0.11 0.59 -0.75 4.63 4.58 2kklA19 HIS 158 HB2 -0.11 -0.03 0.12 -0.04 3.26 3.20 2kklA19 HIS 158 HB3 -0.06 0.01 0.07 -0.04 3.20 3.18 2kklA19 HIS 158 HD2 -0.33 0.02 -0.04 -0.04 6.97 6.57 2kklA19 HIS 158 HE1 -0.14 -0.02 -0.02 -0.04 7.75 7.52 2kklA19 HIS 159 H 0.16 0.08 0.12 -0.55 8.41 8.22 2kklA19 HIS 159 HA -0.09 0.03 0.44 -0.75 4.63 4.26 2kklA19 HIS 159 HB2 0.01 0.04 0.07 -0.04 3.26 3.35 2kklA19 HIS 159 HB3 0.00 -0.02 0.12 -0.04 3.20 3.26 2kklA19 HIS 159 HD2 0.09 0.18 -0.26 -0.04 6.97 6.93 2kklA19 HIS 159 HE1 0.03 0.00 -0.00 -0.04 7.75 7.74 2kklA19 HIS 160 H 0.12 0.06 0.17 -0.55 8.41 8.22 2kklA19 HIS 160 HA -0.26 0.09 0.50 -0.75 4.63 4.21 2kklA19 HIS 160 HB2 -0.04 -0.03 0.10 -0.04 3.26 3.25 2kklA19 HIS 160 HB3 -0.07 0.00 -0.00 -0.04 3.20 3.09 2kklA19 HIS 160 HD2 -0.07 -0.00 0.01 -0.04 6.97 6.87 2kklA19 HIS 160 HE1 -0.05 -0.01 -0.01 -0.04 7.75 7.64 2kklA19 HIS 161 H -0.02 0.21 0.16 -0.55 8.41 8.21 2kklA19 HIS 161 HA 0.04 0.09 0.71 -0.75 4.63 4.72 2kklA19 HIS 161 HB2 0.01 0.07 -0.25 -0.04 3.26 3.05 2kklA19 HIS 161 HB3 -0.10 -0.01 -0.04 -0.04 3.20 3.00 2kklA19 HIS 161 HD2 0.12 0.01 0.02 -0.04 6.97 7.08 2kklA19 HIS 161 HE1 0.06 0.02 0.02 -0.04 7.75 7.80 2kklA19 HIS 162 H -0.53 0.15 0.11 -0.55 8.41 7.59 2kklA19 HIS 162 HA -0.19 0.06 0.61 -0.75 4.63 4.37 2kklA19 HIS 162 HB2 -0.16 0.01 0.08 -0.04 3.26 3.15 2kklA19 HIS 162 HB3 -0.23 0.02 0.12 -0.04 3.20 3.07 2kklA19 HIS 162 HD2 -0.03 0.02 0.01 -0.04 6.97 6.91 2kklA19 HIS 162 HE1 0.02 0.04 -0.05 -0.04 7.75 7.72 2kklA19 HIS 163 H -0.58 0.15 0.11 -0.55 8.41 7.54 2kklA19 HIS 163 HA 0.07 0.14 0.25 -0.75 4.63 4.34 2kklA19 HIS 163 HB2 -0.18 -0.01 0.11 -0.04 3.26 3.13 2kklA19 HIS 163 HB3 -0.03 0.03 0.07 -0.04 3.20 3.22 2kklA19 HIS 163 HD2 -0.09 -0.02 0.06 -0.04 6.97 6.88 2kklA19 HIS 163 HE1 0.03 -0.00 -0.02 -0.04 7.75 7.72