============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 21 1.000 10.072 10.323 1.578 -99.200 -91.000 TYR 25 0.840 13.520 8.326 3.088 -99.200 -91.000 PHE 26 1.000 8.573 0.766 -1.891 -99.200 -91.000 TYR 39 0.840 -1.036 0.207 -11.960 -99.200 -91.000 TRP 41 1.040 -1.330 -6.842 -5.473 -99.200 -91.000 TRP6 41 1.020 -2.258 -9.001 -5.258 -99.200 -91.000 TYR 49 0.840 -9.081 2.144 -7.878 -99.200 -91.000 TYR 53 0.840 -2.293 12.667 -9.803 -99.200 -91.000 TRP 54 1.040 -1.917 4.945 -7.713 -99.200 -91.000 TRP6 54 1.020 -0.589 4.868 -9.662 -99.200 -91.000 HIS 55 0.900 -1.851 12.444 -3.402 -99.200 -91.000 TYR 56 0.840 5.328 8.466 -4.713 -99.200 -91.000 TYR 57 0.840 -0.170 9.497 2.514 -99.200 -91.000 PHE 64 1.000 9.738 5.434 4.521 -99.200 -91.000 TYR 65 0.840 -0.009 4.881 3.507 -99.200 -91.000 PHE 83 1.000 -14.401 -6.013 3.960 -99.200 -91.000 PHE 99 1.000 -3.471 -8.398 -0.269 -99.200 -91.000 TYR 121 0.840 2.348 -7.526 5.158 -99.200 -91.000 HIS 122 0.900 6.419 -8.436 9.593 -99.200 -91.000 PHE 123 1.000 9.429 -1.892 9.596 -99.200 -91.000 PHE 127 1.000 -0.979 5.133 9.758 -99.200 -91.000 HIS 131 0.900 -5.437 4.398 8.140 -99.200 -91.000 TYR 138 0.840 -9.127 -7.356 11.149 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kmgA14 MET 1 HA -0.01 -0.00 0.16 -0.75 4.52 3.92 2kmgA14 MET 1 HB2 -0.01 -0.07 -0.08 -0.04 2.15 1.95 2kmgA14 MET 1 HB3 -0.01 0.05 -0.04 -0.04 2.03 1.99 2kmgA14 MET 1 HG2 -0.00 -0.03 0.02 -0.04 2.63 2.58 2kmgA14 MET 1 HG3 -0.00 -0.00 -0.00 -0.04 2.56 2.51 2kmgA14 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.06 2kmgA14 ASN 2 H -0.01 0.18 0.06 -0.55 8.53 8.21 2kmgA14 ASN 2 HA -0.01 -0.10 0.42 -0.75 4.76 4.32 2kmgA14 ASN 2 HB2 -0.01 0.24 0.02 -0.04 2.88 3.08 2kmgA14 ASN 2 HB3 -0.01 -0.04 0.10 -0.04 2.79 2.80 2kmgA14 ASN 2 HD21 -0.01 0.04 -0.07 -0.04 7.03 6.95 2kmgA14 ASN 2 HD22 -0.01 -0.03 -0.04 -0.04 7.74 7.62 2kmgA14 THR 3 H -0.01 0.06 0.07 -0.55 8.28 7.86 2kmgA14 THR 3 HA -0.02 0.29 0.72 -0.75 4.39 4.63 2kmgA14 THR 3 HB -0.01 -0.00 -0.00 -0.04 4.32 4.26 2kmgA14 THR 3 HG23 -0.01 -0.02 -0.05 -0.04 1.22 1.10 2kmgA14 GLU 4 H -0.01 -0.05 -0.39 -0.55 8.60 7.61 2kmgA14 GLU 4 HA -0.01 0.01 0.42 -0.75 4.29 3.95 2kmgA14 GLU 4 HB2 -0.01 0.06 -0.03 -0.04 2.09 2.07 2kmgA14 GLU 4 HB3 -0.00 0.04 0.09 -0.04 1.99 2.07 2kmgA14 GLU 4 HG2 -0.01 -0.14 0.04 -0.04 2.34 2.19 2kmgA14 GLU 4 HG3 -0.00 0.03 0.01 -0.04 2.34 2.34 2kmgA14 GLU 5 H -0.01 0.02 0.14 -0.55 8.60 8.20 2kmgA14 GLU 5 HA -0.06 0.25 0.81 -0.75 4.29 4.54 2kmgA14 GLU 5 HB2 0.01 -0.02 0.10 -0.04 2.09 2.13 2kmgA14 GLU 5 HB3 -0.06 -0.10 0.22 -0.04 1.99 2.01 2kmgA14 GLU 5 HG2 -0.12 -0.09 0.03 -0.04 2.34 2.11 2kmgA14 GLU 5 HG3 -0.13 0.26 0.05 -0.04 2.34 2.48 2kmgA14 GLN 6 H -0.04 0.07 0.19 -0.55 8.47 8.14 2kmgA14 GLN 6 HA -0.00 0.12 0.38 -0.75 4.36 4.10 2kmgA14 GLN 6 HB2 0.02 0.00 0.12 -0.04 2.15 2.26 2kmgA14 GLN 6 HB3 -0.01 0.05 0.14 -0.04 2.02 2.16 2kmgA14 GLN 6 HG2 0.01 -0.04 0.18 -0.04 2.40 2.52 2kmgA14 GLN 6 HG3 0.12 0.14 0.05 -0.04 2.39 2.67 2kmgA14 GLN 6 HE21 0.36 0.19 -0.08 -0.04 6.97 7.40 2kmgA14 GLN 6 HE22 0.20 -0.05 -0.24 -0.04 7.69 7.55 2kmgA14 PRO 7 HA 0.01 0.09 0.33 -0.51 4.44 4.36 2kmgA14 PRO 7 HB2 -0.00 0.00 -0.02 -0.04 2.28 2.22 2kmgA14 PRO 7 HB3 -0.00 0.02 0.13 -0.04 2.02 2.13 2kmgA14 PRO 7 HG2 0.00 0.03 0.06 -0.04 2.03 2.08 2kmgA14 PRO 7 HG3 -0.00 0.06 0.08 -0.04 2.03 2.13 2kmgA14 PRO 7 HD2 0.01 0.08 0.16 -0.04 3.68 3.89 2kmgA14 PRO 7 HD3 0.00 0.15 0.21 -0.04 3.65 3.97 2kmgA14 VAL 8 H 0.05 0.01 -1.13 -0.55 8.24 6.62 2kmgA14 VAL 8 HA -0.02 0.16 0.88 -0.75 4.13 4.40 2kmgA14 VAL 8 HB 0.07 0.01 -0.05 -0.04 2.12 2.12 2kmgA14 VAL 8 HG13 -0.07 -0.03 -0.16 -0.04 0.97 0.66 2kmgA14 VAL 8 HG23 -0.02 0.03 -0.23 -0.04 0.95 0.69 2kmgA14 THR 9 H -0.07 0.18 0.18 -0.55 8.28 8.02 2kmgA14 THR 9 HA -0.13 0.09 0.75 -0.75 4.39 4.34 2kmgA14 THR 9 HB 0.05 0.06 0.04 -0.04 4.32 4.43 2kmgA14 THR 9 HG23 0.16 0.02 -0.24 -0.04 1.22 1.12 2kmgA14 ALA 10 H -0.81 0.13 0.10 -0.55 8.40 7.26 2kmgA14 ALA 10 HA -0.16 0.17 0.44 -0.75 4.34 4.03 2kmgA14 ALA 10 HB3 -0.08 -0.03 -0.06 -0.04 1.41 1.20 2kmgA14 SER 11 H 0.12 -0.01 0.17 -0.55 8.46 8.19 2kmgA14 SER 11 HA 0.11 0.12 0.56 -0.75 4.49 4.53 2kmgA14 SER 11 HB2 0.00 0.18 -0.16 -0.04 3.95 3.93 2kmgA14 SER 11 HB3 -0.02 -0.01 -0.04 -0.04 3.93 3.81 2kmgA14 LEU 12 H -0.03 0.19 0.14 -0.55 8.37 8.12 2kmgA14 LEU 12 HA -0.47 0.27 0.93 -0.75 4.35 4.33 2kmgA14 LEU 12 HB2 -0.19 -0.02 0.05 -0.04 1.64 1.43 2kmgA14 LEU 12 HB3 -0.14 -0.02 0.12 -0.04 1.64 1.56 2kmgA14 LEU 12 HG -0.23 0.14 -0.15 -0.04 1.64 1.37 2kmgA14 LEU 12 HD13 -0.55 0.04 0.05 -0.04 0.93 0.43 2kmgA14 LEU 12 HD23 -0.21 -0.02 -0.03 -0.04 0.89 0.60 2kmgA14 VAL 13 H -0.32 0.37 0.22 -0.55 8.24 7.95 2kmgA14 VAL 13 HA -0.20 0.10 0.61 -0.75 4.13 3.89 2kmgA14 VAL 13 HB -0.31 0.01 0.02 -0.04 2.12 1.81 2kmgA14 VAL 13 HG13 -0.15 0.01 -0.13 -0.04 0.97 0.66 2kmgA14 VAL 13 HG23 -1.22 0.03 -0.13 -0.04 0.95 -0.41 2kmgA14 ALA 14 H -0.06 0.13 0.13 -0.55 8.40 8.05 2kmgA14 ALA 14 HA -0.05 0.14 0.38 -0.75 4.34 4.06 2kmgA14 ALA 14 HB3 -0.00 0.01 0.12 -0.04 1.41 1.50 2kmgA14 GLU 15 H -0.04 0.21 0.21 -0.55 8.60 8.43 2kmgA14 GLU 15 HA -0.06 0.17 0.52 -0.75 4.29 4.18 2kmgA14 GLU 15 HB2 -0.07 0.06 0.10 -0.04 2.09 2.14 2kmgA14 GLU 15 HB3 -0.07 0.07 0.15 -0.04 1.99 2.09 2kmgA14 GLU 15 HG2 -0.04 -0.07 0.15 -0.04 2.34 2.35 2kmgA14 GLU 15 HG3 -0.03 0.03 -0.08 -0.04 2.34 2.22 2kmgA14 ALA 16 H -0.00 0.07 -0.10 -0.55 8.40 7.81 2kmgA14 ALA 16 HA 0.02 0.24 0.69 -0.75 4.34 4.54 2kmgA14 ALA 16 HB3 0.01 0.03 0.06 -0.04 1.41 1.48 2kmgA14 GLN 17 H 0.04 0.07 -0.52 -0.55 8.47 7.51 2kmgA14 GLN 17 HA 0.10 0.28 0.87 -0.75 4.36 4.85 2kmgA14 GLN 17 HB2 0.07 -0.07 0.02 -0.04 2.15 2.13 2kmgA14 GLN 17 HB3 0.17 0.06 0.04 -0.04 2.02 2.25 2kmgA14 GLN 17 HG2 0.05 -0.11 -0.24 -0.04 2.40 2.06 2kmgA14 GLN 17 HG3 0.07 0.04 -0.03 -0.04 2.39 2.43 2kmgA14 GLN 17 HE21 0.05 0.11 -0.39 -0.04 6.97 6.70 2kmgA14 GLN 17 HE22 0.05 0.02 -0.01 -0.04 7.69 7.71 2kmgA14 ARG 18 H 0.07 0.27 -0.13 -0.55 8.46 8.12 2kmgA14 ARG 18 HA 0.24 0.06 0.50 -0.75 4.34 4.39 2kmgA14 ARG 18 HB2 0.38 -0.04 0.08 -0.04 1.90 2.28 2kmgA14 ARG 18 HB3 0.02 0.19 0.02 -0.04 1.80 1.98 2kmgA14 ARG 18 HG2 0.02 -0.01 0.17 -0.04 1.67 1.81 2kmgA14 ARG 18 HG3 0.08 0.01 -0.15 -0.04 1.67 1.57 2kmgA14 ARG 18 HD2 -0.11 0.09 -0.03 -0.04 3.22 3.13 2kmgA14 ARG 18 HD3 -0.13 0.00 0.07 -0.04 3.22 3.11 2kmgA14 LEU 19 H 0.13 0.14 -0.38 -0.55 8.37 7.72 2kmgA14 LEU 19 HA 0.22 0.12 0.40 -0.75 4.35 4.34 2kmgA14 LEU 19 HB2 0.09 0.04 0.02 -0.04 1.64 1.75 2kmgA14 LEU 19 HB3 0.09 0.06 0.06 -0.04 1.64 1.80 2kmgA14 LEU 19 HG 0.08 -0.18 -0.31 -0.04 1.64 1.20 2kmgA14 LEU 19 HD13 0.06 0.04 -0.25 -0.04 0.93 0.73 2kmgA14 LEU 19 HD23 0.04 0.05 0.04 -0.04 0.89 0.98 2kmgA14 ASP 20 H 0.15 0.09 -0.60 -0.55 8.40 7.48 2kmgA14 ASP 20 HA 0.06 0.22 0.83 -0.75 4.63 4.98 2kmgA14 ASP 20 HB2 0.06 0.01 -0.07 -0.04 2.71 2.67 2kmgA14 ASP 20 HB3 0.08 0.06 -0.03 -0.04 2.70 2.78 2kmgA14 PHE 21 H 0.26 0.08 -0.19 -0.55 8.34 7.94 2kmgA14 PHE 21 HA 0.16 0.07 0.41 -0.75 4.62 4.51 2kmgA14 PHE 21 HB2 0.10 0.23 0.14 -0.04 3.15 3.57 2kmgA14 PHE 21 HB3 0.07 0.04 0.07 -0.04 3.06 3.19 2kmgA14 PHE 21 HD2 0.04 0.01 -0.15 -0.04 7.28 7.14 2kmgA14 PHE 21 HE2 -0.07 0.02 -0.08 -0.04 7.38 7.21 2kmgA14 PHE 21 HZ -0.21 0.02 -0.07 -0.04 7.32 7.02 2kmgA14 LEU 22 H 0.09 0.28 -0.37 -0.55 8.37 7.82 2kmgA14 LEU 22 HA -0.06 0.08 0.46 -0.75 4.35 4.08 2kmgA14 LEU 22 HB2 -0.49 0.09 0.08 -0.04 1.64 1.28 2kmgA14 LEU 22 HB3 -0.08 0.10 0.03 -0.04 1.64 1.65 2kmgA14 LEU 22 HG -0.10 -0.09 -0.11 -0.04 1.64 1.31 2kmgA14 LEU 22 HD13 -0.54 -0.01 -0.01 -0.04 0.93 0.32 2kmgA14 LEU 22 HD23 -0.30 0.03 0.05 -0.04 0.89 0.63 2kmgA14 PRO 23 HA 0.02 0.12 -0.41 -0.51 4.44 3.66 2kmgA14 PRO 23 HB2 -0.01 0.04 -0.03 -0.04 2.28 2.24 2kmgA14 PRO 23 HB3 0.02 0.04 0.08 -0.04 2.02 2.12 2kmgA14 PRO 23 HG2 0.00 0.17 0.06 -0.04 2.03 2.23 2kmgA14 PRO 23 HG3 0.03 0.13 0.13 -0.04 2.03 2.27 2kmgA14 PRO 23 HD2 0.04 -0.23 -0.57 -0.04 3.68 2.88 2kmgA14 PRO 23 HD3 0.02 0.18 0.02 -0.04 3.65 3.83 2kmgA14 THR 24 H -0.07 0.21 -0.76 -0.55 8.28 7.10 2kmgA14 THR 24 HA -0.21 0.10 0.58 -0.75 4.39 4.11 2kmgA14 THR 24 HB -0.25 0.01 0.13 -0.04 4.32 4.17 2kmgA14 THR 24 HG23 -0.80 -0.01 -0.17 -0.04 1.22 0.19 2kmgA14 TYR 25 H -0.16 0.32 -0.06 -0.55 8.29 7.83 2kmgA14 TYR 25 HA -0.30 0.20 0.85 -0.75 4.56 4.55 2kmgA14 TYR 25 HB2 -0.81 0.11 0.12 -0.04 3.06 2.45 2kmgA14 TYR 25 HB3 -1.32 -0.01 -0.00 -0.04 2.98 1.61 2kmgA14 TYR 25 HD2 -0.91 0.09 0.04 -0.04 7.15 6.33 2kmgA14 TYR 25 HE2 -0.42 -0.02 -0.04 -0.04 6.85 6.32 2kmgA14 PHE 26 H 0.06 0.33 0.16 -0.55 8.34 8.33 2kmgA14 PHE 26 HA -0.01 0.18 0.76 -0.75 4.62 4.80 2kmgA14 PHE 26 HB2 -0.05 -0.06 0.14 -0.04 3.15 3.13 2kmgA14 PHE 26 HB3 -0.04 -0.03 -0.03 -0.04 3.06 2.92 2kmgA14 PHE 26 HD2 0.06 -0.04 -0.18 -0.04 7.28 7.08 2kmgA14 PHE 26 HE2 0.11 0.06 -0.03 -0.04 7.38 7.48 2kmgA14 PHE 26 HZ 0.10 -0.00 -0.04 -0.04 7.32 7.33 2kmgA14 GLY 27 H 0.06 0.32 -0.00 -0.55 8.43 8.26 2kmgA14 GLY 27 HA2 -0.03 0.23 0.28 -0.51 4.01 3.98 2kmgA14 GLY 27 HA3 -0.01 0.07 0.83 -0.51 4.01 4.39 2kmgA14 PRO 28 HA 0.01 0.03 0.48 -0.51 4.44 4.46 2kmgA14 PRO 28 HB2 0.00 0.03 0.02 -0.04 2.28 2.29 2kmgA14 PRO 28 HB3 -0.01 0.07 0.15 -0.04 2.02 2.19 2kmgA14 PRO 28 HG2 -0.01 -0.02 0.09 -0.04 2.03 2.05 2kmgA14 PRO 28 HG3 -0.02 0.09 0.11 -0.04 2.03 2.16 2kmgA14 PRO 28 HD2 -0.02 0.05 0.25 -0.04 3.68 3.92 2kmgA14 PRO 28 HD3 -0.04 0.52 0.29 -0.04 3.65 4.37 2kmgA14 ARG 29 H 0.02 0.06 -0.37 -0.55 8.46 7.62 2kmgA14 ARG 29 HA 0.03 0.22 0.79 -0.75 4.34 4.63 2kmgA14 ARG 29 HB2 0.01 0.04 0.02 -0.04 1.90 1.94 2kmgA14 ARG 29 HB3 0.02 -0.01 0.06 -0.04 1.80 1.82 2kmgA14 ARG 29 HG2 0.03 -0.01 0.04 -0.04 1.67 1.68 2kmgA14 ARG 29 HG3 0.02 0.04 -0.01 -0.04 1.67 1.67 2kmgA14 ARG 29 HD2 0.02 0.02 -0.09 -0.04 3.22 3.13 2kmgA14 ARG 29 HD3 0.04 -0.03 -0.61 -0.04 3.22 2.58 2kmgA14 LEU 30 H 0.06 0.07 -0.13 -0.55 8.37 7.82 2kmgA14 LEU 30 HA 0.12 0.05 0.35 -0.75 4.35 4.12 2kmgA14 LEU 30 HB2 0.16 0.11 -0.21 -0.04 1.64 1.66 2kmgA14 LEU 30 HB3 0.40 -0.02 -0.15 -0.04 1.64 1.83 2kmgA14 LEU 30 HG 0.03 -0.03 -0.03 -0.04 1.64 1.57 2kmgA14 LEU 30 HD13 -0.02 -0.03 0.06 -0.04 0.93 0.90 2kmgA14 LEU 30 HD23 -0.31 0.14 0.06 -0.04 0.89 0.73 2kmgA14 MET 31 H 0.12 0.59 -0.31 -0.55 8.47 8.32 2kmgA14 MET 31 HA 0.03 0.01 0.21 -0.75 4.52 4.01 2kmgA14 MET 31 HB2 0.05 0.01 -0.08 -0.04 2.15 2.08 2kmgA14 MET 31 HB3 0.03 -0.03 -0.10 -0.04 2.03 1.90 2kmgA14 MET 31 HG2 0.05 0.05 -0.10 -0.04 2.63 2.59 2kmgA14 MET 31 HG3 0.06 -0.22 -0.36 -0.04 2.56 2.00 2kmgA14 MET 31 HE3 0.05 -0.02 0.03 -0.04 2.10 2.12 2kmgA14 MET 32 H 0.08 0.22 -0.60 -0.55 8.47 7.62 2kmgA14 MET 32 HA 0.07 0.13 0.90 -0.75 4.52 4.87 2kmgA14 MET 32 HB2 0.06 0.00 0.04 -0.04 2.15 2.22 2kmgA14 MET 32 HB3 0.06 0.02 0.00 -0.04 2.03 2.07 2kmgA14 MET 32 HG2 0.06 0.12 0.08 -0.04 2.63 2.85 2kmgA14 MET 32 HG3 0.06 0.02 -0.07 -0.04 2.56 2.53 2kmgA14 MET 32 HE3 0.04 0.01 0.01 -0.04 2.10 2.12 2kmgA14 ARG 33 H 0.09 0.21 0.07 -0.55 8.46 8.28 2kmgA14 ARG 33 HA 0.08 0.08 0.45 -0.75 4.34 4.19 2kmgA14 ARG 33 HB2 0.10 -0.05 0.06 -0.04 1.90 1.97 2kmgA14 ARG 33 HB3 0.07 0.01 0.12 -0.04 1.80 1.96 2kmgA14 ARG 33 HG2 0.06 0.20 0.15 -0.04 1.67 2.04 2kmgA14 ARG 33 HG3 0.05 -0.04 -0.04 -0.04 1.67 1.60 2kmgA14 ARG 33 HD2 0.04 0.01 0.00 -0.04 3.22 3.23 2kmgA14 ARG 33 HD3 0.05 0.01 0.02 -0.04 3.22 3.26 2kmgA14 GLY 34 H 0.14 0.54 -0.43 -0.55 8.43 8.13 2kmgA14 GLY 34 HA2 0.21 0.20 0.86 -0.51 4.01 4.78 2kmgA14 GLY 34 HA3 0.35 0.06 0.18 -0.51 4.01 4.09 2kmgA14 GLU 35 H 0.03 0.28 -0.12 -0.55 8.60 8.24 2kmgA14 GLU 35 HA -0.07 0.03 0.43 -0.75 4.29 3.93 2kmgA14 GLU 35 HB2 0.04 0.08 0.18 -0.04 2.09 2.36 2kmgA14 GLU 35 HB3 0.05 0.07 0.24 -0.04 1.99 2.31 2kmgA14 GLU 35 HG2 -0.24 -0.03 -0.20 -0.04 2.34 1.83 2kmgA14 GLU 35 HG3 0.09 -0.04 0.05 -0.04 2.34 2.40 2kmgA14 ALA 36 H 0.05 0.44 -0.13 -0.55 8.40 8.22 2kmgA14 ALA 36 HA 0.32 0.03 0.35 -0.75 4.34 4.29 2kmgA14 ALA 36 HB3 0.11 0.03 0.05 -0.04 1.41 1.56 2kmgA14 LEU 37 H 0.06 0.18 -0.70 -0.55 8.37 7.36 2kmgA14 LEU 37 HA -0.02 0.09 0.54 -0.75 4.35 4.21 2kmgA14 LEU 37 HB2 0.15 0.16 0.17 -0.04 1.64 2.07 2kmgA14 LEU 37 HB3 0.29 -0.05 0.04 -0.04 1.64 1.88 2kmgA14 LEU 37 HG 0.13 -0.02 0.04 -0.04 1.64 1.75 2kmgA14 LEU 37 HD13 0.07 0.09 -0.04 -0.04 0.93 1.00 2kmgA14 LEU 37 HD23 0.20 0.01 0.11 -0.04 0.89 1.16 2kmgA14 VAL 38 H 0.03 0.46 -0.01 -0.55 8.24 8.17 2kmgA14 VAL 38 HA 0.11 0.32 0.24 -0.75 4.13 4.05 2kmgA14 VAL 38 HB -0.16 0.06 0.09 -0.04 2.12 2.07 2kmgA14 VAL 38 HG13 0.04 -0.04 -0.24 -0.04 0.97 0.68 2kmgA14 VAL 38 HG23 0.04 0.07 0.07 -0.04 0.95 1.08 2kmgA14 TYR 39 H -0.20 0.51 -0.23 -0.55 8.29 7.82 2kmgA14 TYR 39 HA -0.37 0.03 0.56 -0.75 4.56 4.02 2kmgA14 TYR 39 HB2 -0.73 -0.07 0.06 -0.04 3.06 2.28 2kmgA14 TYR 39 HB3 -1.50 0.08 0.07 -0.04 2.98 1.59 2kmgA14 TYR 39 HD2 -0.13 -0.03 0.03 -0.04 7.15 6.98 2kmgA14 TYR 39 HE2 -0.00 -0.01 0.02 -0.04 6.85 6.81 2kmgA14 ALA 40 H -0.44 0.20 -0.46 -0.55 8.40 7.16 2kmgA14 ALA 40 HA -0.83 0.04 0.45 -0.75 4.34 3.24 2kmgA14 ALA 40 HB3 -0.47 0.08 0.17 -0.04 1.41 1.15 2kmgA14 TRP 41 H -0.01 0.55 -0.14 -0.55 7.97 7.82 2kmgA14 TRP 41 HA -0.19 0.08 0.49 -0.75 4.62 4.25 2kmgA14 TRP 41 HB2 -0.11 0.19 0.17 -0.04 3.23 3.45 2kmgA14 TRP 41 HB3 -0.20 -0.04 0.02 -0.04 3.23 2.97 2kmgA14 TRP 41 HD1 -0.03 0.27 -0.03 -0.04 7.22 7.40 2kmgA14 TRP 41 HE1 0.04 -0.04 -0.12 -0.04 10.20 10.04 2kmgA14 TRP 41 HE3 -0.34 -0.03 0.01 -0.04 7.59 7.18 2kmgA14 TRP 41 HZ2 0.06 -0.01 -0.04 -0.04 7.44 7.41 2kmgA14 TRP 41 HZ3 -0.19 0.01 -0.04 -0.04 7.13 6.88 2kmgA14 TRP 41 HH2 0.03 0.01 -0.03 -0.04 7.19 7.16 2kmgA14 MET 42 H -0.07 0.22 -0.40 -0.55 8.47 7.67 2kmgA14 MET 42 HA -0.17 0.03 0.40 -0.75 4.52 4.03 2kmgA14 MET 42 HB2 -0.13 0.19 0.19 -0.04 2.15 2.36 2kmgA14 MET 42 HB3 -0.30 0.08 0.08 -0.04 2.03 1.84 2kmgA14 MET 42 HG2 -0.13 -0.07 -0.08 -0.04 2.63 2.31 2kmgA14 MET 42 HG3 -1.25 -0.03 -0.14 -0.04 2.56 1.10 2kmgA14 MET 42 HE3 0.20 -0.05 -0.21 -0.04 2.10 2.01 2kmgA14 ARG 43 H -0.22 0.57 -0.10 -0.55 8.46 8.16 2kmgA14 ARG 43 HA -0.04 -0.03 0.34 -0.75 4.34 3.85 2kmgA14 ARG 43 HB2 0.00 0.01 0.08 -0.04 1.90 1.95 2kmgA14 ARG 43 HB3 0.07 -0.02 0.08 -0.04 1.80 1.89 2kmgA14 ARG 43 HG2 -0.33 0.27 0.23 -0.04 1.67 1.80 2kmgA14 ARG 43 HG3 -0.22 0.17 -0.04 -0.04 1.67 1.54 2kmgA14 ARG 43 HD2 -0.34 -0.06 0.04 -0.04 3.22 2.82 2kmgA14 ARG 43 HD3 -0.11 -0.03 -0.02 -0.04 3.22 3.01 2kmgA14 ARG 44 H -0.14 0.09 -1.08 -0.55 8.46 6.77 2kmgA14 ARG 44 HA -0.08 0.11 0.61 -0.75 4.34 4.23 2kmgA14 ARG 44 HB2 -0.17 -0.05 0.05 -0.04 1.90 1.69 2kmgA14 ARG 44 HB3 -0.14 0.11 0.12 -0.04 1.80 1.86 2kmgA14 ARG 44 HG2 -0.02 0.05 -0.27 -0.04 1.67 1.39 2kmgA14 ARG 44 HG3 -0.05 -0.07 -0.12 -0.04 1.67 1.39 2kmgA14 ARG 44 HD2 0.07 0.01 0.03 -0.04 3.22 3.29 2kmgA14 ARG 44 HD3 0.10 -0.07 -0.07 -0.04 3.22 3.14 2kmgA14 LEU 45 H -0.07 0.33 0.04 -0.55 8.37 8.12 2kmgA14 LEU 45 HA -0.02 0.15 0.55 -0.75 4.35 4.27 2kmgA14 LEU 45 HB2 -0.04 -0.02 0.07 -0.04 1.64 1.61 2kmgA14 LEU 45 HB3 -0.01 -0.06 -0.06 -0.04 1.64 1.47 2kmgA14 LEU 45 HG -0.05 0.36 0.25 -0.04 1.64 2.16 2kmgA14 LEU 45 HD13 -0.03 -0.05 -0.09 -0.04 0.93 0.73 2kmgA14 LEU 45 HD23 -0.06 -0.04 0.01 -0.04 0.89 0.76 2kmgA14 CYS 46 H 0.01 0.32 -0.38 -0.55 8.50 7.91 2kmgA14 CYS 46 HA 0.06 0.11 0.98 -0.75 4.58 4.97 2kmgA14 CYS 46 HB2 0.25 0.07 -0.02 -0.04 2.97 3.23 2kmgA14 CYS 46 HB3 0.39 -0.01 0.02 -0.04 2.97 3.33 2kmgA14 GLU 47 H 0.05 0.10 0.17 -0.55 8.60 8.37 2kmgA14 GLU 47 HA 0.03 0.32 0.73 -0.75 4.29 4.62 2kmgA14 GLU 47 HB2 0.01 0.02 0.09 -0.04 2.09 2.17 2kmgA14 GLU 47 HB3 0.01 0.06 0.06 -0.04 1.99 2.07 2kmgA14 GLU 47 HG2 0.01 0.02 0.02 -0.04 2.34 2.35 2kmgA14 GLU 47 HG3 0.02 -0.09 0.14 -0.04 2.34 2.37 2kmgA14 ARG 48 H 0.06 -0.01 -0.02 -0.55 8.46 7.95 2kmgA14 ARG 48 HA 0.04 0.29 0.83 -0.75 4.34 4.74 2kmgA14 ARG 48 HB2 0.00 0.01 0.15 -0.04 1.90 2.02 2kmgA14 ARG 48 HB3 0.01 0.02 -0.01 -0.04 1.80 1.77 2kmgA14 ARG 48 HG2 0.02 -0.05 0.03 -0.04 1.67 1.63 2kmgA14 ARG 48 HG3 -0.01 0.00 -0.22 -0.04 1.67 1.40 2kmgA14 ARG 48 HD2 -0.02 0.01 0.01 -0.04 3.22 3.18 2kmgA14 ARG 48 HD3 -0.00 0.01 0.01 -0.04 3.22 3.20 2kmgA14 TYR 49 H 0.18 0.11 -0.42 -0.55 8.29 7.61 2kmgA14 TYR 49 HA 0.05 -0.03 0.38 -0.75 4.56 4.21 2kmgA14 TYR 49 HB2 0.04 -0.05 0.00 -0.04 3.06 3.01 2kmgA14 TYR 49 HB3 0.06 0.10 0.08 -0.04 2.98 3.18 2kmgA14 TYR 49 HD2 0.11 0.02 -0.28 -0.04 7.15 6.97 2kmgA14 TYR 49 HE2 0.19 -0.05 -0.22 -0.04 6.85 6.73 2kmgA14 ASN 50 H -0.02 0.25 0.35 -0.55 8.53 8.56 2kmgA14 ASN 50 HA 0.11 0.13 0.48 -0.75 4.76 4.73 2kmgA14 ASN 50 HB2 -0.01 -0.04 0.17 -0.04 2.88 2.95 2kmgA14 ASN 50 HB3 0.02 -0.03 0.00 -0.04 2.79 2.74 2kmgA14 ASN 50 HD21 0.01 -0.01 0.02 -0.04 7.03 7.00 2kmgA14 ASN 50 HD22 -0.00 -0.04 0.02 -0.04 7.74 7.67 2kmgA14 GLY 51 H 0.03 0.11 0.03 -0.55 8.43 8.05 2kmgA14 GLY 51 HA2 0.52 0.06 0.19 -0.51 4.01 4.26 2kmgA14 GLY 51 HA3 0.15 0.16 0.58 -0.51 4.01 4.38 2kmgA14 ALA 52 H -0.10 0.31 0.18 -0.55 8.40 8.25 2kmgA14 ALA 52 HA -0.24 0.15 0.40 -0.75 4.34 3.89 2kmgA14 ALA 52 HB3 0.08 0.02 -0.08 -0.04 1.41 1.39 2kmgA14 TYR 53 H -0.15 0.20 0.19 -0.55 8.29 7.99 2kmgA14 TYR 53 HA -0.78 0.19 0.70 -0.75 4.56 3.91 2kmgA14 TYR 53 HB2 -0.29 -0.00 0.26 -0.04 3.06 2.99 2kmgA14 TYR 53 HB3 -0.81 0.02 0.09 -0.04 2.98 2.24 2kmgA14 TYR 53 HD2 -0.32 0.01 0.01 -0.04 7.15 6.81 2kmgA14 TYR 53 HE2 -0.19 0.02 -0.01 -0.04 6.85 6.63 2kmgA14 TRP 54 H -1.07 0.32 0.06 -0.55 7.97 6.74 2kmgA14 TRP 54 HA 0.10 0.07 -0.14 -0.75 4.62 3.90 2kmgA14 TRP 54 HB2 0.08 0.01 0.11 -0.04 3.23 3.38 2kmgA14 TRP 54 HB3 0.13 0.02 -0.16 -0.04 3.23 3.18 2kmgA14 TRP 54 HD1 0.15 -0.05 -0.20 -0.04 7.22 7.09 2kmgA14 TRP 54 HE1 0.18 -0.05 -0.03 -0.04 10.20 10.26 2kmgA14 TRP 54 HE3 0.03 -0.03 0.03 -0.04 7.59 7.57 2kmgA14 TRP 54 HZ2 -0.18 0.02 0.06 -0.04 7.44 7.29 2kmgA14 TRP 54 HZ3 -0.11 -0.01 -0.01 -0.04 7.13 6.96 2kmgA14 TRP 54 HH2 -0.48 0.02 0.01 -0.04 7.19 6.70 2kmgA14 HIS 55 H 0.06 0.67 0.24 -0.55 8.41 8.83 2kmgA14 HIS 55 HA -0.26 -0.05 0.33 -0.75 4.63 3.89 2kmgA14 HIS 55 HB2 0.00 0.04 0.10 -0.04 3.26 3.37 2kmgA14 HIS 55 HB3 -0.34 0.00 0.03 -0.04 3.20 2.85 2kmgA14 HIS 55 HD2 0.09 0.18 -0.00 -0.04 6.97 7.19 2kmgA14 HIS 55 HE1 -0.23 -0.03 0.01 -0.04 7.75 7.46 2kmgA14 TYR 56 H -0.27 0.06 0.21 -0.55 8.29 7.74 2kmgA14 TYR 56 HA -0.03 0.17 0.73 -0.75 4.56 4.68 2kmgA14 TYR 56 HB2 -0.13 -0.09 0.15 -0.04 3.06 2.95 2kmgA14 TYR 56 HB3 -0.03 0.04 0.02 -0.04 2.98 2.96 2kmgA14 TYR 56 HD2 0.04 -0.02 -0.04 -0.04 7.15 7.08 2kmgA14 TYR 56 HE2 0.10 0.01 -0.07 -0.04 6.85 6.84 2kmgA14 TYR 57 H 0.09 0.58 0.40 -0.55 8.29 8.80 2kmgA14 TYR 57 HA -0.13 0.44 1.16 -0.75 4.56 5.28 2kmgA14 TYR 57 HB2 -0.88 0.17 0.04 -0.04 3.06 2.36 2kmgA14 TYR 57 HB3 -0.21 -0.21 -0.03 -0.04 2.98 2.49 2kmgA14 TYR 57 HD2 -0.26 -0.01 -0.25 -0.04 7.15 6.58 2kmgA14 TYR 57 HE2 0.03 0.02 -0.14 -0.04 6.85 6.72 2kmgA14 ALA 58 H 0.01 0.60 0.31 -0.55 8.40 8.77 2kmgA14 ALA 58 HA 0.43 0.15 0.97 -0.75 4.34 5.14 2kmgA14 ALA 58 HB3 0.05 0.03 -0.01 -0.04 1.41 1.44 2kmgA14 LEU 59 H -0.43 0.11 0.17 -0.55 8.37 7.68 2kmgA14 LEU 59 HA -0.22 0.24 0.53 -0.75 4.35 4.15 2kmgA14 LEU 59 HB2 -0.31 -0.35 0.19 -0.04 1.64 1.13 2kmgA14 LEU 59 HB3 -0.23 -0.08 -0.01 -0.04 1.64 1.29 2kmgA14 LEU 59 HG -0.05 -0.01 -0.13 -0.04 1.64 1.41 2kmgA14 LEU 59 HD13 0.05 0.03 -0.12 -0.04 0.93 0.85 2kmgA14 LEU 59 HD23 -0.61 0.05 -0.20 -0.04 0.89 0.09 2kmgA14 SER 60 H -0.18 0.24 0.10 -0.55 8.46 8.07 2kmgA14 SER 60 HA -0.12 0.17 0.45 -0.75 4.49 4.23 2kmgA14 SER 60 HB2 -0.08 -0.14 0.19 -0.04 3.95 3.87 2kmgA14 SER 60 HB3 -0.06 0.08 0.17 -0.04 3.93 4.08 2kmgA14 ASP 61 H -0.21 -0.16 -0.41 -0.55 8.40 7.07 2kmgA14 ASP 61 HA -0.23 0.26 0.67 -0.75 4.63 4.58 2kmgA14 ASP 61 HB2 -0.11 -0.02 -0.02 -0.04 2.71 2.52 2kmgA14 ASP 61 HB3 -0.16 -0.14 -0.08 -0.04 2.70 2.28 2kmgA14 GLY 62 H -0.38 -0.12 -0.21 -0.55 8.43 7.17 2kmgA14 GLY 62 HA2 -0.30 0.08 0.20 -0.51 4.01 3.48 2kmgA14 GLY 62 HA3 -0.13 0.28 0.83 -0.51 4.01 4.48 2kmgA14 GLY 63 H -0.17 -0.21 0.00 -0.55 8.43 7.51 2kmgA14 GLY 63 HA2 0.48 0.18 0.68 -0.51 4.01 4.83 2kmgA14 GLY 63 HA3 0.25 -0.05 0.28 -0.51 4.01 3.99 2kmgA14 PHE 64 H -0.17 -0.20 0.06 -0.55 8.34 7.47 2kmgA14 PHE 64 HA 0.20 -0.09 0.50 -0.75 4.62 4.47 2kmgA14 PHE 64 HB2 0.36 0.29 0.11 -0.04 3.15 3.87 2kmgA14 PHE 64 HB3 0.26 0.05 0.07 -0.04 3.06 3.40 2kmgA14 PHE 64 HD2 0.25 0.20 -0.23 -0.04 7.28 7.46 2kmgA14 PHE 64 HE2 0.03 0.06 -0.05 -0.04 7.38 7.38 2kmgA14 PHE 64 HZ -0.16 0.04 -0.05 -0.04 7.32 7.11 2kmgA14 TYR 65 H 0.29 0.19 0.18 -0.55 8.29 8.40 2kmgA14 TYR 65 HA 0.18 0.25 0.80 -0.75 4.56 5.04 2kmgA14 TYR 65 HB2 0.12 0.05 0.07 -0.04 3.06 3.27 2kmgA14 TYR 65 HB3 0.11 -0.07 -0.25 -0.04 2.98 2.74 2kmgA14 TYR 65 HD2 0.06 0.06 -0.19 -0.04 7.15 7.03 2kmgA14 TYR 65 HE2 -0.15 -0.02 -0.24 -0.04 6.85 6.40 2kmgA14 MET 66 H 0.32 0.21 0.16 -0.55 8.47 8.61 2kmgA14 MET 66 HA 0.15 0.35 0.98 -0.75 4.52 5.25 2kmgA14 MET 66 HB2 0.22 -0.06 -0.03 -0.04 2.15 2.24 2kmgA14 MET 66 HB3 0.35 0.17 -0.17 -0.04 2.03 2.34 2kmgA14 MET 66 HG2 0.19 0.02 -0.31 -0.04 2.63 2.49 2kmgA14 MET 66 HG3 0.05 -0.05 -0.18 -0.04 2.56 2.33 2kmgA14 MET 66 HE3 0.04 -0.02 -0.01 -0.04 2.10 2.07 2kmgA14 ALA 67 H 0.36 0.61 0.07 -0.55 8.40 8.90 2kmgA14 ALA 67 HA 0.36 0.16 0.97 -0.75 4.34 5.07 2kmgA14 ALA 67 HB3 0.41 0.01 -0.00 -0.04 1.41 1.78 2kmgA14 PRO 68 HA 0.31 -0.01 -0.24 -0.51 4.44 3.99 2kmgA14 PRO 68 HB2 0.35 -0.03 -0.14 -0.04 2.28 2.41 2kmgA14 PRO 68 HB3 0.47 -0.02 -0.16 -0.04 2.02 2.27 2kmgA14 PRO 68 HG2 0.40 0.05 -0.02 -0.04 2.03 2.42 2kmgA14 PRO 68 HG3 0.64 0.05 -0.07 -0.04 2.03 2.61 2kmgA14 PRO 68 HD2 0.30 0.40 0.34 -0.04 3.68 4.67 2kmgA14 PRO 68 HD3 0.34 0.18 0.19 -0.04 3.65 4.32 2kmgA14 ASP 69 H 0.09 -0.11 0.00 -0.55 8.40 7.84 2kmgA14 ASP 69 HA 0.23 0.19 0.85 -0.75 4.63 5.15 2kmgA14 ASP 69 HB2 0.34 0.17 0.20 -0.04 2.71 3.38 2kmgA14 ASP 69 HB3 0.16 -0.18 0.35 -0.04 2.70 2.99 2kmgA14 LEU 70 H 0.14 0.29 -0.08 -0.55 8.37 8.17 2kmgA14 LEU 70 HA 0.04 0.16 0.82 -0.75 4.35 4.61 2kmgA14 LEU 70 HB2 0.08 -0.13 0.03 -0.04 1.64 1.58 2kmgA14 LEU 70 HB3 0.01 0.11 -0.05 -0.04 1.64 1.67 2kmgA14 LEU 70 HG 0.08 -0.21 -0.62 -0.04 1.64 0.85 2kmgA14 LEU 70 HD13 -0.12 0.02 -0.14 -0.04 0.93 0.64 2kmgA14 LEU 70 HD23 -0.06 0.12 0.09 -0.04 0.89 1.00 2kmgA14 ALA 71 H 0.03 0.16 0.08 -0.55 8.40 8.13 2kmgA14 ALA 71 HA 0.05 0.09 0.66 -0.75 4.34 4.39 2kmgA14 ALA 71 HB3 0.03 0.01 0.07 -0.04 1.41 1.48 2kmgA14 GLY 72 H 0.03 0.08 0.17 -0.55 8.43 8.17 2kmgA14 GLY 72 HA2 0.02 0.03 0.32 -0.51 4.01 3.87 2kmgA14 GLY 72 HA3 0.02 0.15 0.61 -0.51 4.01 4.28 2kmgA14 ARG 73 H 0.01 0.21 0.13 -0.55 8.46 8.27 2kmgA14 ARG 73 HA 0.03 0.13 0.79 -0.75 4.34 4.53 2kmgA14 ARG 73 HB2 0.02 0.01 -0.13 -0.04 1.90 1.76 2kmgA14 ARG 73 HB3 0.02 0.02 -0.12 -0.04 1.80 1.67 2kmgA14 ARG 73 HG2 0.01 -0.06 0.08 -0.04 1.67 1.67 2kmgA14 ARG 73 HG3 0.01 0.02 0.02 -0.04 1.67 1.67 2kmgA14 ARG 73 HD2 0.01 0.01 -0.04 -0.04 3.22 3.16 2kmgA14 ARG 73 HD3 0.01 0.02 -0.02 -0.04 3.22 3.19 2kmgA14 LEU 74 H 0.03 0.25 -0.05 -0.55 8.37 8.06 2kmgA14 LEU 74 HA 0.01 0.16 0.89 -0.75 4.35 4.65 2kmgA14 LEU 74 HB2 0.01 0.05 -0.10 -0.04 1.64 1.55 2kmgA14 LEU 74 HB3 -0.00 0.03 -0.19 -0.04 1.64 1.44 2kmgA14 LEU 74 HG 0.08 0.14 0.07 -0.04 1.64 1.89 2kmgA14 LEU 74 HD13 0.10 -0.01 -0.16 -0.04 0.93 0.82 2kmgA14 LEU 74 HD23 0.05 -0.09 -0.14 -0.04 0.89 0.67 2kmgA14 GLU 75 H 0.01 0.16 0.07 -0.55 8.60 8.30 2kmgA14 GLU 75 HA -0.01 -0.03 0.39 -0.75 4.29 3.88 2kmgA14 GLU 75 HB2 -0.01 0.05 -0.05 -0.04 2.09 2.03 2kmgA14 GLU 75 HB3 -0.01 0.01 0.06 -0.04 1.99 2.01 2kmgA14 GLU 75 HG2 0.00 -0.02 0.14 -0.04 2.34 2.42 2kmgA14 GLU 75 HG3 0.01 -0.02 0.15 -0.04 2.34 2.44 2kmgA14 ILE 76 H -0.02 0.21 0.12 -0.55 8.25 8.01 2kmgA14 ILE 76 HA 0.05 0.15 0.83 -0.75 4.18 4.45 2kmgA14 ILE 76 HB 0.04 -0.01 0.18 -0.04 1.89 2.06 2kmgA14 ILE 76 HG12 0.16 -0.03 -0.45 -0.04 1.49 1.13 2kmgA14 ILE 76 HG13 0.18 -0.04 -0.14 -0.04 1.21 1.17 2kmgA14 ILE 76 HG23 0.02 0.02 -0.17 -0.04 0.93 0.76 2kmgA14 ILE 76 HD13 0.21 -0.00 -0.17 -0.04 0.88 0.88 2kmgA14 GLU 77 H -0.01 0.37 0.17 -0.55 8.60 8.59 2kmgA14 GLU 77 HA -0.12 -0.10 0.74 -0.75 4.29 4.06 2kmgA14 GLU 77 HB2 -0.02 0.21 0.18 -0.04 2.09 2.41 2kmgA14 GLU 77 HB3 -0.04 -0.04 -0.06 -0.04 1.99 1.80 2kmgA14 GLU 77 HG2 -0.06 -0.07 -0.06 -0.04 2.34 2.11 2kmgA14 GLU 77 HG3 -0.03 -0.04 -0.03 -0.04 2.34 2.20 2kmgA14 VAL 78 H -0.10 0.41 0.11 -0.55 8.24 8.10 2kmgA14 VAL 78 HA -0.02 0.17 0.79 -0.75 4.13 4.32 2kmgA14 VAL 78 HB 0.13 -0.04 0.36 -0.04 2.12 2.54 2kmgA14 VAL 78 HG13 0.08 -0.10 0.11 -0.04 0.97 1.02 2kmgA14 VAL 78 HG23 0.10 0.03 0.09 -0.04 0.95 1.13 2kmgA14 ASN 79 H -0.02 0.41 0.05 -0.55 8.53 8.42 2kmgA14 ASN 79 HA 0.01 0.03 0.49 -0.75 4.76 4.54 2kmgA14 ASN 79 HB2 0.01 0.05 0.05 -0.04 2.88 2.94 2kmgA14 ASN 79 HB3 0.00 -0.01 0.11 -0.04 2.79 2.85 2kmgA14 ASN 79 HD21 -0.02 0.14 -0.07 -0.04 7.03 7.04 2kmgA14 ASN 79 HD22 -0.01 -0.08 -0.07 -0.04 7.74 7.54 2kmgA14 GLY 80 H 0.00 0.06 -0.96 -0.55 8.43 6.98 2kmgA14 GLY 80 HA2 0.04 0.16 0.67 -0.51 4.01 4.36 2kmgA14 GLY 80 HA3 0.00 0.14 0.26 -0.51 4.01 3.89 2kmgA14 ASN 81 H 0.06 -0.03 -0.01 -0.55 8.53 8.00 2kmgA14 ASN 81 HA 0.04 0.12 0.42 -0.75 4.76 4.58 2kmgA14 ASN 81 HB2 0.02 -0.03 0.14 -0.04 2.88 2.97 2kmgA14 ASN 81 HB3 0.04 0.12 -0.22 -0.04 2.79 2.69 2kmgA14 ASN 81 HD21 0.09 -0.03 -0.34 -0.04 7.03 6.71 2kmgA14 ASN 81 HD22 0.10 -0.17 0.12 -0.04 7.74 7.75 2kmgA14 GLY 82 H 0.05 0.01 0.13 -0.55 8.43 8.08 2kmgA14 GLY 82 HA2 0.03 -0.01 0.29 -0.51 4.01 3.80 2kmgA14 GLY 82 HA3 0.04 0.10 0.48 -0.51 4.01 4.12 2kmgA14 PHE 83 H 0.16 0.11 -0.19 -0.55 8.34 7.86 2kmgA14 PHE 83 HA -0.02 0.13 0.62 -0.75 4.62 4.60 2kmgA14 PHE 83 HB2 -0.04 0.11 -0.07 -0.04 3.15 3.10 2kmgA14 PHE 83 HB3 -0.03 -0.02 0.13 -0.04 3.06 3.10 2kmgA14 PHE 83 HD2 -0.03 0.01 -0.03 -0.04 7.28 7.19 2kmgA14 PHE 83 HE2 -0.02 -0.01 -0.06 -0.04 7.38 7.25 2kmgA14 PHE 83 HZ -0.01 -0.07 -0.07 -0.04 7.32 7.13 2kmgA14 ARG 84 H -0.10 0.35 0.17 -0.55 8.46 8.33 2kmgA14 ARG 84 HA -0.25 -0.05 0.76 -0.75 4.34 4.06 2kmgA14 ARG 84 HB2 -0.08 0.03 0.03 -0.04 1.90 1.83 2kmgA14 ARG 84 HB3 -0.10 0.03 0.18 -0.04 1.80 1.87 2kmgA14 ARG 84 HG2 -0.11 -0.03 -0.24 -0.04 1.67 1.24 2kmgA14 ARG 84 HG3 -0.10 -0.03 -0.09 -0.04 1.67 1.41 2kmgA14 ARG 84 HD2 -0.04 -0.04 -0.06 -0.04 3.22 3.04 2kmgA14 ARG 84 HD3 -0.04 0.02 -0.03 -0.04 3.22 3.13 2kmgA14 GLY 85 H -0.40 0.45 0.23 -0.55 8.43 8.16 2kmgA14 GLY 85 HA2 -0.25 0.03 0.65 -0.51 4.01 3.92 2kmgA14 GLY 85 HA3 -0.64 0.07 0.20 -0.51 4.01 3.12 2kmgA14 GLU 86 H -0.07 0.13 0.11 -0.55 8.60 8.22 2kmgA14 GLU 86 HA -0.02 -0.03 0.65 -0.75 4.29 4.13 2kmgA14 GLU 86 HB2 -0.00 0.01 0.04 -0.04 2.09 2.10 2kmgA14 GLU 86 HB3 0.00 -0.04 -0.22 -0.04 1.99 1.69 2kmgA14 GLU 86 HG2 -0.01 0.03 -0.11 -0.04 2.34 2.21 2kmgA14 GLU 86 HG3 -0.02 -0.08 -0.11 -0.04 2.34 2.09 2kmgA14 LEU 87 H 0.03 0.55 0.34 -0.55 8.37 8.74 2kmgA14 LEU 87 HA 0.05 0.06 0.67 -0.75 4.35 4.38 2kmgA14 LEU 87 HB2 0.06 0.14 -0.37 -0.04 1.64 1.43 2kmgA14 LEU 87 HB3 0.06 0.03 -0.09 -0.04 1.64 1.61 2kmgA14 LEU 87 HG 0.04 -0.11 -0.09 -0.04 1.64 1.44 2kmgA14 LEU 87 HD13 0.05 -0.02 0.08 -0.04 0.93 1.00 2kmgA14 LEU 87 HD23 0.06 0.02 -0.31 -0.04 0.89 0.62 2kmgA14 SER 88 H 0.05 0.10 0.16 -0.55 8.46 8.23 2kmgA14 SER 88 HA 0.07 0.23 0.53 -0.75 4.49 4.56 2kmgA14 SER 88 HB2 0.07 0.04 0.21 -0.04 3.95 4.23 2kmgA14 SER 88 HB3 0.05 0.17 0.20 -0.04 3.93 4.31 2kmgA14 ALA 89 H 0.11 0.44 0.19 -0.55 8.40 8.59 2kmgA14 ALA 89 HA 0.20 0.10 0.32 -0.75 4.34 4.21 2kmgA14 ALA 89 HB3 0.19 0.03 -0.01 -0.04 1.41 1.58 2kmgA14 ASP 90 H 0.11 -0.01 -0.63 -0.55 8.40 7.31 2kmgA14 ASP 90 HA 0.17 0.21 0.60 -0.75 4.63 4.85 2kmgA14 ASP 90 HB2 0.13 0.06 0.03 -0.04 2.71 2.89 2kmgA14 ASP 90 HB3 0.09 -0.09 0.10 -0.04 2.70 2.76 2kmgA14 ALA 91 H 0.02 0.07 -0.00 -0.55 8.40 7.95 2kmgA14 ALA 91 HA -0.35 0.12 0.41 -0.75 4.34 3.77 2kmgA14 ALA 91 HB3 -0.06 0.01 0.08 -0.04 1.41 1.39 2kmgA14 ALA 92 H 0.06 0.16 -0.62 -0.55 8.40 7.45 2kmgA14 ALA 92 HA 0.05 0.20 0.70 -0.75 4.34 4.53 2kmgA14 ALA 92 HB3 0.11 0.00 -0.12 -0.04 1.41 1.36 2kmgA14 GLY 93 H 0.13 0.23 -0.30 -0.55 8.43 7.95 2kmgA14 GLY 93 HA2 0.17 0.01 0.46 -0.51 4.01 4.14 2kmgA14 GLY 93 HA3 0.25 0.16 0.51 -0.51 4.01 4.42 2kmgA14 ILE 94 H 0.02 0.13 -0.81 -0.55 8.25 7.04 2kmgA14 ILE 94 HA -0.07 0.04 0.38 -0.75 4.18 3.77 2kmgA14 ILE 94 HB -0.13 0.11 -0.10 -0.04 1.89 1.73 2kmgA14 ILE 94 HG12 -0.19 -0.03 -0.11 -0.04 1.49 1.12 2kmgA14 ILE 94 HG13 -0.55 -0.04 -0.03 -0.04 1.21 0.55 2kmgA14 ILE 94 HG23 -0.20 -0.02 -0.09 -0.04 0.93 0.58 2kmgA14 ILE 94 HD13 -0.27 -0.02 -0.12 -0.04 0.88 0.43 2kmgA14 VAL 95 H 0.02 0.32 -0.26 -0.55 8.24 7.78 2kmgA14 VAL 95 HA 0.05 0.07 0.50 -0.75 4.13 4.00 2kmgA14 VAL 95 HB 0.07 0.12 0.05 -0.04 2.12 2.32 2kmgA14 VAL 95 HG13 0.24 0.00 -0.11 -0.04 0.97 1.05 2kmgA14 VAL 95 HG23 0.04 0.02 0.02 -0.04 0.95 0.99 2kmgA14 ALA 96 H 0.08 0.25 -0.29 -0.55 8.40 7.90 2kmgA14 ALA 96 HA 0.08 0.06 0.38 -0.75 4.34 4.11 2kmgA14 ALA 96 HB3 0.07 0.13 0.13 -0.04 1.41 1.69 2kmgA14 THR 97 H 0.11 0.44 -0.07 -0.55 8.28 8.21 2kmgA14 THR 97 HA 0.11 0.06 0.61 -0.75 4.39 4.41 2kmgA14 THR 97 HB 0.14 -0.03 0.14 -0.04 4.32 4.53 2kmgA14 THR 97 HG23 0.24 0.09 0.20 -0.04 1.22 1.71 2kmgA14 LEU 98 H 0.02 0.36 -0.18 -0.55 8.37 8.02 2kmgA14 LEU 98 HA -0.13 0.00 0.37 -0.75 4.35 3.84 2kmgA14 LEU 98 HB2 -0.14 0.44 0.25 -0.04 1.64 2.14 2kmgA14 LEU 98 HB3 -0.21 0.04 0.08 -0.04 1.64 1.50 2kmgA14 LEU 98 HG -1.00 -0.06 0.01 -0.04 1.64 0.55 2kmgA14 LEU 98 HD13 -0.43 -0.00 -0.03 -0.04 0.93 0.43 2kmgA14 LEU 98 HD23 -0.44 0.01 -0.06 -0.04 0.89 0.36 2kmgA14 PHE 99 H 0.02 0.44 -0.26 -0.55 8.34 7.99 2kmgA14 PHE 99 HA -0.33 0.04 0.38 -0.75 4.62 3.96 2kmgA14 PHE 99 HB2 -0.86 0.19 0.09 -0.04 3.15 2.52 2kmgA14 PHE 99 HB3 -2.25 -0.03 -0.03 -0.04 3.06 0.71 2kmgA14 PHE 99 HD2 -0.66 0.15 0.08 -0.04 7.28 6.81 2kmgA14 PHE 99 HE2 -0.18 0.00 0.00 -0.04 7.38 7.16 2kmgA14 PHE 99 HZ -0.11 0.13 0.10 -0.04 7.32 7.39 2kmgA14 ALA 100 H -0.02 0.23 -0.57 -0.55 8.40 7.50 2kmgA14 ALA 100 HA 0.32 0.01 0.38 -0.75 4.34 4.29 2kmgA14 ALA 100 HB3 0.20 0.08 0.06 -0.04 1.41 1.70 2kmgA14 LEU 101 H 0.10 0.56 -0.15 -0.55 8.37 8.35 2kmgA14 LEU 101 HA 0.13 -0.02 0.41 -0.75 4.35 4.12 2kmgA14 LEU 101 HB2 0.23 0.20 0.15 -0.04 1.64 2.17 2kmgA14 LEU 101 HB3 0.13 -0.08 0.02 -0.04 1.64 1.67 2kmgA14 LEU 101 HG 0.16 0.21 0.05 -0.04 1.64 2.01 2kmgA14 LEU 101 HD13 0.08 -0.03 -0.12 -0.04 0.93 0.83 2kmgA14 LEU 101 HD23 0.25 -0.00 -0.00 -0.04 0.89 1.10 2kmgA14 GLY 102 H 0.03 0.39 -0.25 -0.55 8.43 8.06 2kmgA14 GLY 102 HA2 -0.09 0.01 0.42 -0.51 4.01 3.84 2kmgA14 GLY 102 HA3 -0.11 0.09 0.30 -0.51 4.01 3.78 2kmgA14 GLN 103 H 0.11 0.40 -0.29 -0.55 8.47 8.14 2kmgA14 GLN 103 HA 0.15 0.08 0.55 -0.75 4.36 4.39 2kmgA14 GLN 103 HB2 0.48 0.09 0.10 -0.04 2.15 2.78 2kmgA14 GLN 103 HB3 0.29 0.06 0.16 -0.04 2.02 2.49 2kmgA14 GLN 103 HG2 0.16 -0.05 -0.09 -0.04 2.40 2.38 2kmgA14 GLN 103 HG3 0.26 0.00 0.04 -0.04 2.39 2.65 2kmgA14 GLN 103 HE21 -0.25 -0.01 -0.03 -0.04 6.97 6.64 2kmgA14 GLN 103 HE22 0.46 0.02 -0.02 -0.04 7.69 8.10 2kmgA14 LEU 104 H 0.12 0.61 0.05 -0.55 8.37 8.60 2kmgA14 LEU 104 HA 0.07 0.04 0.43 -0.75 4.35 4.14 2kmgA14 LEU 104 HB2 0.07 0.09 0.17 -0.04 1.64 1.92 2kmgA14 LEU 104 HB3 0.05 -0.08 0.02 -0.04 1.64 1.59 2kmgA14 LEU 104 HG 0.14 0.14 0.14 -0.04 1.64 2.02 2kmgA14 LEU 104 HD13 0.16 -0.03 -0.04 -0.04 0.93 0.98 2kmgA14 LEU 104 HD23 0.09 0.07 0.06 -0.04 0.89 1.07 2kmgA14 ALA 105 H 0.03 0.48 -0.22 -0.55 8.40 8.14 2kmgA14 ALA 105 HA 0.00 -0.13 0.41 -0.75 4.34 3.87 2kmgA14 ALA 105 HB3 -0.02 0.08 0.08 -0.04 1.41 1.50 2kmgA14 ALA 106 H 0.03 0.27 -0.51 -0.55 8.40 7.64 2kmgA14 ALA 106 HA 0.01 0.09 0.50 -0.75 4.34 4.18 2kmgA14 ALA 106 HB3 0.03 0.03 0.12 -0.04 1.41 1.55 2kmgA14 GLU 107 H 0.04 0.40 -0.16 -0.55 8.60 8.33 2kmgA14 GLU 107 HA 0.03 0.03 0.46 -0.75 4.29 4.05 2kmgA14 GLU 107 HB2 0.04 0.15 0.23 -0.04 2.09 2.47 2kmgA14 GLU 107 HB3 0.03 -0.08 0.06 -0.04 1.99 1.96 2kmgA14 GLU 107 HG2 0.07 0.38 0.00 -0.04 2.34 2.75 2kmgA14 GLU 107 HG3 0.05 -0.08 -0.01 -0.04 2.34 2.27 2kmgA14 ILE 108 H 0.02 0.35 -0.27 -0.55 8.25 7.80 2kmgA14 ILE 108 HA 0.01 0.07 0.55 -0.75 4.18 4.06 2kmgA14 ILE 108 HB 0.00 -0.12 0.20 -0.04 1.89 1.94 2kmgA14 ILE 108 HG12 0.01 0.18 0.12 -0.04 1.49 1.76 2kmgA14 ILE 108 HG13 0.00 0.29 -0.06 -0.04 1.21 1.39 2kmgA14 ILE 108 HG23 0.01 -0.00 0.03 -0.04 0.93 0.93 2kmgA14 ILE 108 HD13 -0.00 -0.10 0.14 -0.04 0.88 0.87 2kmgA14 ALA 109 H 0.01 0.29 -1.00 -0.55 8.40 7.15 2kmgA14 ALA 109 HA 0.01 0.11 0.28 -0.75 4.34 3.98 2kmgA14 ALA 109 HB3 0.00 0.00 -0.02 -0.04 1.41 1.35 2kmgA14 ASP 110 H -0.00 0.15 0.09 -0.55 8.40 8.09 2kmgA14 ASP 110 HA -0.01 0.18 0.84 -0.75 4.63 4.90 2kmgA14 ASP 110 HB2 -0.01 0.03 -0.02 -0.04 2.71 2.67 2kmgA14 ASP 110 HB3 -0.01 0.07 -0.09 -0.04 2.70 2.63 2kmgA14 THR 111 H -0.01 0.16 -0.12 -0.55 8.28 7.77 2kmgA14 THR 111 HA -0.00 0.16 0.61 -0.75 4.39 4.41 2kmgA14 THR 111 HB -0.00 -0.20 0.09 -0.04 4.32 4.17 2kmgA14 THR 111 HG23 -0.00 0.01 -0.06 -0.04 1.22 1.13 2kmgA14 ASP 112 H -0.00 0.06 0.15 -0.55 8.40 8.05 2kmgA14 ASP 112 HA -0.01 0.25 0.92 -0.75 4.63 5.04 2kmgA14 ASP 112 HB2 -0.00 0.03 0.05 -0.04 2.71 2.74 2kmgA14 ASP 112 HB3 -0.00 -0.05 0.13 -0.04 2.70 2.74 2kmgA14 ALA 113 H -0.01 -0.00 0.11 -0.55 8.40 7.96 2kmgA14 ALA 113 HA -0.01 0.18 0.83 -0.75 4.34 4.58 2kmgA14 ALA 113 HB3 -0.01 0.03 0.21 -0.04 1.41 1.59 2kmgA14 ALA 114 H -0.01 0.11 0.21 -0.55 8.40 8.16 2kmgA14 ALA 114 HA -0.01 0.02 0.46 -0.75 4.34 4.05 2kmgA14 ALA 114 HB3 -0.01 0.14 0.09 -0.04 1.41 1.58 2kmgA14 ASP 115 H -0.02 -0.13 -0.89 -0.55 8.40 6.82 2kmgA14 ASP 115 HA -0.02 0.23 0.83 -0.75 4.63 4.91 2kmgA14 ASP 115 HB2 -0.02 0.06 -0.07 -0.04 2.71 2.64 2kmgA14 ASP 115 HB3 -0.02 -0.01 0.07 -0.04 2.70 2.70 2kmgA14 ALA 116 H -0.02 -0.13 0.05 -0.55 8.40 7.76 2kmgA14 ALA 116 HA -0.01 0.27 0.71 -0.75 4.34 4.55 2kmgA14 ALA 116 HB3 -0.01 0.03 0.12 -0.04 1.41 1.51 2kmgA14 LEU 117 H -0.02 0.05 0.08 -0.55 8.37 7.93 2kmgA14 LEU 117 HA -0.03 0.17 0.45 -0.75 4.35 4.18 2kmgA14 LEU 117 HB2 -0.07 0.09 0.13 -0.04 1.64 1.75 2kmgA14 LEU 117 HB3 -0.04 -0.01 0.13 -0.04 1.64 1.68 2kmgA14 LEU 117 HG -0.02 0.04 -0.05 -0.04 1.64 1.57 2kmgA14 LEU 117 HD13 -0.02 -0.05 -0.08 -0.04 0.93 0.73 2kmgA14 LEU 117 HD23 -0.01 0.05 -0.34 -0.04 0.89 0.55 2kmgA14 ILE 118 H -0.02 -0.03 -0.91 -0.55 8.25 6.74 2kmgA14 ILE 118 HA -0.01 0.08 0.26 -0.75 4.18 3.76 2kmgA14 ILE 118 HB -0.01 0.15 -0.18 -0.04 1.89 1.81 2kmgA14 ILE 118 HG12 -0.04 -0.15 -0.24 -0.04 1.49 1.02 2kmgA14 ILE 118 HG13 -0.05 0.15 0.07 -0.04 1.21 1.34 2kmgA14 ILE 118 HG23 0.08 -0.00 -0.13 -0.04 0.93 0.84 2kmgA14 ILE 118 HD13 -0.13 0.00 -0.05 -0.04 0.88 0.67 2kmgA14 ASP 119 H -0.06 0.45 -0.55 -0.55 8.40 7.68 2kmgA14 ASP 119 HA -0.31 0.02 0.31 -0.75 4.63 3.90 2kmgA14 ASP 119 HB2 -0.06 0.21 0.16 -0.04 2.71 2.97 2kmgA14 ASP 119 HB3 -0.28 0.00 -0.07 -0.04 2.70 2.31 2kmgA14 ARG 120 H -0.14 0.33 -0.25 -0.55 8.46 7.85 2kmgA14 ARG 120 HA 0.02 0.01 0.35 -0.75 4.34 3.96 2kmgA14 ARG 120 HB2 0.04 0.11 0.16 -0.04 1.90 2.17 2kmgA14 ARG 120 HB3 0.19 0.06 0.11 -0.04 1.80 2.12 2kmgA14 ARG 120 HG2 0.10 0.04 0.16 -0.04 1.67 1.93 2kmgA14 ARG 120 HG3 0.33 0.15 0.22 -0.04 1.67 2.33 2kmgA14 ARG 120 HD2 0.06 -0.17 0.07 -0.04 3.22 3.14 2kmgA14 ARG 120 HD3 -0.01 0.09 0.19 -0.04 3.22 3.45 2kmgA14 TYR 121 H 0.02 0.30 -0.35 -0.55 8.29 7.71 2kmgA14 TYR 121 HA -0.07 -0.00 0.39 -0.75 4.56 4.13 2kmgA14 TYR 121 HB2 -0.12 -0.04 0.09 -0.04 3.06 2.95 2kmgA14 TYR 121 HB3 -0.22 0.20 0.15 -0.04 2.98 3.07 2kmgA14 TYR 121 HD2 -0.33 0.02 -0.22 -0.04 7.15 6.58 2kmgA14 TYR 121 HE2 -0.32 0.02 -0.11 -0.04 6.85 6.39 2kmgA14 HIS 122 H 0.06 0.46 -0.11 -0.55 8.41 8.27 2kmgA14 HIS 122 HA 0.10 0.02 0.35 -0.75 4.63 4.35 2kmgA14 HIS 122 HB2 -0.22 0.15 0.09 -0.04 3.26 3.24 2kmgA14 HIS 122 HB3 0.04 -0.03 0.00 -0.04 3.20 3.16 2kmgA14 HIS 122 HD2 0.03 -0.02 -0.01 -0.04 6.97 6.92 2kmgA14 HIS 122 HE1 -0.10 -0.00 -0.07 -0.04 7.75 7.53 2kmgA14 PHE 123 H -0.21 0.45 -0.40 -0.55 8.34 7.62 2kmgA14 PHE 123 HA 0.05 0.06 0.36 -0.75 4.62 4.34 2kmgA14 PHE 123 HB2 0.05 0.12 0.10 -0.04 3.15 3.39 2kmgA14 PHE 123 HB3 0.00 -0.25 -0.14 -0.04 3.06 2.63 2kmgA14 PHE 123 HD2 0.07 -0.03 -0.40 -0.04 7.28 6.88 2kmgA14 PHE 123 HE2 0.05 0.00 -0.14 -0.04 7.38 7.26 2kmgA14 PHE 123 HZ 0.04 -0.03 -0.07 -0.04 7.32 7.22 2kmgA14 LEU 124 H 0.12 0.68 0.00 -0.55 8.37 8.63 2kmgA14 LEU 124 HA 0.08 -0.08 0.40 -0.75 4.35 3.99 2kmgA14 LEU 124 HB2 0.09 -0.03 -0.03 -0.04 1.64 1.62 2kmgA14 LEU 124 HB3 -0.07 0.17 0.10 -0.04 1.64 1.80 2kmgA14 LEU 124 HG -0.11 0.04 -0.28 -0.04 1.64 1.25 2kmgA14 LEU 124 HD13 -0.14 -0.05 -0.05 -0.04 0.93 0.65 2kmgA14 LEU 124 HD23 0.01 0.02 -0.05 -0.04 0.89 0.83 2kmgA14 ARG 125 H -0.13 0.69 -0.14 -0.55 8.46 8.33 2kmgA14 ARG 125 HA -0.16 -0.01 0.32 -0.75 4.34 3.72 2kmgA14 ARG 125 HB2 -0.37 0.06 0.05 -0.04 1.90 1.61 2kmgA14 ARG 125 HB3 -0.04 0.12 0.09 -0.04 1.80 1.93 2kmgA14 ARG 125 HG2 0.01 -0.00 -0.06 -0.04 1.67 1.58 2kmgA14 ARG 125 HG3 -0.01 -0.01 -0.25 -0.04 1.67 1.35 2kmgA14 ARG 125 HD2 -0.08 -0.08 0.08 -0.04 3.22 3.09 2kmgA14 ARG 125 HD3 -0.12 0.03 -0.02 -0.04 3.22 3.06 2kmgA14 GLY 126 H 0.07 0.39 -0.60 -0.55 8.43 7.74 2kmgA14 GLY 126 HA2 0.03 0.06 0.47 -0.51 4.01 4.07 2kmgA14 GLY 126 HA3 0.08 0.09 0.29 -0.51 4.01 3.95 2kmgA14 PHE 127 H 0.16 0.41 -0.12 -0.55 8.34 8.23 2kmgA14 PHE 127 HA -0.04 0.07 0.47 -0.75 4.62 4.37 2kmgA14 PHE 127 HB2 -0.04 -0.05 0.07 -0.04 3.15 3.09 2kmgA14 PHE 127 HB3 -0.08 0.12 0.08 -0.04 3.06 3.14 2kmgA14 PHE 127 HD2 -0.11 0.14 -0.05 -0.04 7.28 7.22 2kmgA14 PHE 127 HE2 -0.07 0.08 0.05 -0.04 7.38 7.39 2kmgA14 PHE 127 HZ -0.19 0.05 0.00 -0.04 7.32 7.14 2kmgA14 ALA 128 H 0.04 0.44 -0.37 -0.55 8.40 7.96 2kmgA14 ALA 128 HA 0.03 -0.03 0.37 -0.75 4.34 3.96 2kmgA14 ALA 128 HB3 -0.04 0.06 0.01 -0.04 1.41 1.40 2kmgA14 ALA 129 H -0.05 0.34 -0.43 -0.55 8.40 7.72 2kmgA14 ALA 129 HA -0.07 0.02 0.52 -0.75 4.34 4.05 2kmgA14 ALA 129 HB3 -0.07 0.05 0.10 -0.04 1.41 1.45 2kmgA14 GLY 130 H -0.20 0.22 -0.33 -0.55 8.43 7.58 2kmgA14 GLY 130 HA2 -0.14 0.12 0.59 -0.51 4.01 4.06 2kmgA14 GLY 130 HA3 -0.29 -0.08 0.40 -0.51 4.01 3.53 2kmgA14 HIS 131 H -0.20 0.19 -0.43 -0.55 8.41 7.42 2kmgA14 HIS 131 HA -0.25 0.10 0.49 -0.75 4.63 4.21 2kmgA14 HIS 131 HB2 -0.20 0.31 0.14 -0.04 3.26 3.46 2kmgA14 HIS 131 HB3 -0.12 -0.29 -0.01 -0.04 3.20 2.74 2kmgA14 HIS 131 HD2 -0.47 0.08 -0.16 -0.04 6.97 6.37 2kmgA14 HIS 131 HE1 0.02 -0.04 -0.12 -0.04 7.75 7.56 2kmgA14 PRO 132 HA -0.01 0.20 0.46 -0.51 4.44 4.57 2kmgA14 PRO 132 HB2 0.02 0.01 0.07 -0.04 2.28 2.34 2kmgA14 PRO 132 HB3 -0.00 0.10 0.15 -0.04 2.02 2.23 2kmgA14 PRO 132 HG2 0.06 -0.04 0.04 -0.04 2.03 2.05 2kmgA14 PRO 132 HG3 0.03 0.06 0.09 -0.04 2.03 2.17 2kmgA14 PRO 132 HD2 0.18 0.00 0.22 -0.04 3.68 4.04 2kmgA14 PRO 132 HD3 -0.06 0.25 0.23 -0.04 3.65 4.03 2kmgA14 GLU 133 H 0.05 0.07 -0.56 -0.55 8.60 7.61 2kmgA14 GLU 133 HA 0.03 0.25 0.87 -0.75 4.29 4.68 2kmgA14 GLU 133 HB2 -0.00 -0.02 0.04 -0.04 2.09 2.07 2kmgA14 GLU 133 HB3 0.03 -0.03 0.18 -0.04 1.99 2.13 2kmgA14 GLU 133 HG2 0.04 -0.03 0.03 -0.04 2.34 2.33 2kmgA14 GLU 133 HG3 0.04 0.13 -0.03 -0.04 2.34 2.44 2kmgA14 ALA 134 H 0.01 0.51 -0.32 -0.55 8.40 8.05 2kmgA14 ALA 134 HA 0.01 0.18 0.43 -0.75 4.34 4.20 2kmgA14 ALA 134 HB3 -0.04 0.03 0.13 -0.04 1.41 1.50 2kmgA14 ALA 135 H 0.04 0.15 -0.32 -0.55 8.40 7.73 2kmgA14 ALA 135 HA 0.37 0.07 0.34 -0.75 4.34 4.36 2kmgA14 ALA 135 HB3 0.07 0.02 0.03 -0.04 1.41 1.48 2kmgA14 ALA 136 H 0.04 0.19 -0.19 -0.55 8.40 7.89 2kmgA14 ALA 136 HA -0.28 0.07 0.43 -0.75 4.34 3.81 2kmgA14 ALA 136 HB3 0.17 0.01 0.06 -0.04 1.41 1.61 2kmgA14 ILE 137 H 0.02 0.46 -0.12 -0.55 8.25 8.06 2kmgA14 ILE 137 HA 0.00 0.06 0.44 -0.75 4.18 3.93 2kmgA14 ILE 137 HB -0.01 0.11 0.14 -0.04 1.89 2.09 2kmgA14 ILE 137 HG12 -0.10 0.31 0.11 -0.04 1.49 1.77 2kmgA14 ILE 137 HG13 -0.05 0.02 -0.03 -0.04 1.21 1.11 2kmgA14 ILE 137 HG23 -0.07 -0.03 -0.16 -0.04 0.93 0.64 2kmgA14 ILE 137 HD13 -0.30 -0.05 -0.03 -0.04 0.88 0.47 2kmgA14 TYR 138 H 0.17 0.77 0.03 -0.55 8.29 8.72 2kmgA14 TYR 138 HA -0.07 0.03 0.37 -0.75 4.56 4.14 2kmgA14 TYR 138 HB2 -0.06 -0.02 0.03 -0.04 3.06 2.97 2kmgA14 TYR 138 HB3 -0.07 0.07 0.06 -0.04 2.98 3.00 2kmgA14 TYR 138 HD2 -0.07 0.07 0.01 -0.04 7.15 7.11 2kmgA14 TYR 138 HE2 -0.08 -0.05 0.01 -0.04 6.85 6.69 2kmgA14 ARG 139 H -0.67 0.38 -0.27 -0.55 8.46 7.35 2kmgA14 ARG 139 HA -0.70 0.09 0.50 -0.75 4.34 3.47 2kmgA14 ARG 139 HB2 -0.63 -0.02 0.04 -0.04 1.90 1.25 2kmgA14 ARG 139 HB3 -0.98 0.01 0.11 -0.04 1.80 0.90 2kmgA14 ARG 139 HG2 -0.66 0.07 0.22 -0.04 1.67 1.25 2kmgA14 ARG 139 HG3 -1.35 0.00 -0.15 -0.04 1.67 0.13 2kmgA14 ARG 139 HD2 -0.53 0.02 -0.11 -0.04 3.22 2.55 2kmgA14 ARG 139 HD3 -1.38 -0.10 -0.06 -0.04 3.22 1.64 2kmgA14 ALA 140 H -0.23 0.33 -0.34 -0.55 8.40 7.61 2kmgA14 ALA 140 HA 0.15 -0.02 0.42 -0.75 4.34 4.14 2kmgA14 ALA 140 HB3 0.15 0.04 0.14 -0.04 1.41 1.70 2kmgA14 ILE 141 H -0.03 0.30 -0.40 -0.55 8.25 7.57 2kmgA14 ILE 141 HA 0.32 0.08 0.64 -0.75 4.18 4.47 2kmgA14 ILE 141 HB -0.26 -0.07 0.03 -0.04 1.89 1.55 2kmgA14 ILE 141 HG12 -0.04 0.11 0.17 -0.04 1.49 1.69 2kmgA14 ILE 141 HG13 -0.05 0.17 -0.14 -0.04 1.21 1.15 2kmgA14 ILE 141 HG23 -0.00 0.01 -0.02 -0.04 0.93 0.88 2kmgA14 ILE 141 HD13 -0.07 -0.05 -0.06 -0.04 0.88 0.66 2kmgA14 ASP 142 H -0.09 0.20 -0.42 -0.55 8.40 7.55 2kmgA14 ASP 142 HA -0.03 0.06 0.35 -0.75 4.63 4.25 2kmgA14 ASP 142 HB2 -0.08 0.08 0.07 -0.04 2.71 2.74 2kmgA14 ASP 142 HB3 -0.20 0.01 0.16 -0.04 2.70 2.63