============================================================================= 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 10.660 9.553 1.785 -99.200 -91.000 TYR 25 0.840 12.726 5.988 3.623 -99.200 -91.000 PHE 26 1.000 9.173 -1.532 -2.379 -99.200 -91.000 TYR 39 0.840 -1.494 0.469 -11.697 -99.200 -91.000 TRP 41 1.040 -1.629 -7.077 -5.658 -99.200 -91.000 TRP6 41 1.020 -2.616 -9.220 -5.611 -99.200 -91.000 TYR 49 0.840 -9.355 2.343 -7.672 -99.200 -91.000 TYR 53 0.840 -2.221 12.686 -9.400 -99.200 -91.000 TRP 54 1.040 -1.778 4.874 -7.323 -99.200 -91.000 TRP6 54 1.020 -0.443 4.801 -9.267 -99.200 -91.000 HIS 55 0.900 -1.314 12.346 -2.627 -99.200 -91.000 TYR 56 0.840 5.253 7.589 -4.921 -99.200 -91.000 TYR 57 0.840 -0.056 9.688 2.615 -99.200 -91.000 PHE 64 1.000 8.456 2.755 1.302 -99.200 -91.000 TYR 65 0.840 -0.253 4.779 3.699 -99.200 -91.000 PHE 83 1.000 -15.564 -6.018 4.001 -99.200 -91.000 PHE 99 1.000 -4.039 -8.508 -0.596 -99.200 -91.000 TYR 121 0.840 2.022 -7.443 5.191 -99.200 -91.000 HIS 122 0.900 6.166 -8.539 9.681 -99.200 -91.000 PHE 123 1.000 9.230 -1.614 9.837 -99.200 -91.000 PHE 127 1.000 -0.730 4.953 9.548 -99.200 -91.000 HIS 131 0.900 -5.745 5.066 8.787 -99.200 -91.000 TYR 138 0.840 -9.478 -7.400 10.977 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kmgA4 MET 1 HA -0.02 -0.06 0.22 -0.75 4.52 3.91 2kmgA4 MET 1 HB2 -0.01 -0.03 0.11 -0.04 2.15 2.18 2kmgA4 MET 1 HB3 -0.01 0.01 -0.04 -0.04 2.03 1.95 2kmgA4 MET 1 HG2 -0.01 -0.01 0.05 -0.04 2.63 2.62 2kmgA4 MET 1 HG3 -0.01 -0.01 0.02 -0.04 2.56 2.52 2kmgA4 MET 1 HE3 -0.00 -0.01 0.02 -0.04 2.10 2.07 2kmgA4 ASN 2 H -0.02 0.14 0.11 -0.55 8.53 8.20 2kmgA4 ASN 2 HA -0.02 0.11 0.90 -0.75 4.76 4.99 2kmgA4 ASN 2 HB2 -0.04 0.05 0.10 -0.04 2.88 2.95 2kmgA4 ASN 2 HB3 -0.03 -0.06 0.03 -0.04 2.79 2.68 2kmgA4 ASN 2 HD21 -0.05 0.04 -0.00 -0.04 7.03 6.98 2kmgA4 ASN 2 HD22 -0.05 0.00 -0.02 -0.04 7.74 7.63 2kmgA4 THR 3 H -0.02 0.09 0.19 -0.55 8.28 7.99 2kmgA4 THR 3 HA -0.02 0.16 0.68 -0.75 4.39 4.46 2kmgA4 THR 3 HB -0.01 -0.04 0.09 -0.04 4.32 4.32 2kmgA4 THR 3 HG23 -0.01 -0.00 -0.03 -0.04 1.22 1.14 2kmgA4 GLU 4 H -0.02 -0.07 0.06 -0.55 8.60 8.02 2kmgA4 GLU 4 HA -0.02 0.13 0.56 -0.75 4.29 4.21 2kmgA4 GLU 4 HB2 -0.02 -0.01 0.01 -0.04 2.09 2.03 2kmgA4 GLU 4 HB3 -0.02 0.03 0.11 -0.04 1.99 2.08 2kmgA4 GLU 4 HG2 -0.01 -0.09 0.04 -0.04 2.34 2.23 2kmgA4 GLU 4 HG3 -0.01 0.03 0.02 -0.04 2.34 2.34 2kmgA4 GLU 5 H -0.02 0.17 0.15 -0.55 8.60 8.36 2kmgA4 GLU 5 HA -0.04 0.20 0.81 -0.75 4.29 4.51 2kmgA4 GLU 5 HB2 -0.02 -0.03 -0.04 -0.04 2.09 1.95 2kmgA4 GLU 5 HB3 -0.03 0.02 0.02 -0.04 1.99 1.97 2kmgA4 GLU 5 HG2 -0.03 0.12 -0.15 -0.04 2.34 2.23 2kmgA4 GLU 5 HG3 -0.02 -0.01 -0.40 -0.04 2.34 1.87 2kmgA4 GLN 6 H -0.06 0.16 0.13 -0.55 8.47 8.15 2kmgA4 GLN 6 HA -0.02 0.13 0.53 -0.75 4.36 4.25 2kmgA4 GLN 6 HB2 -0.01 -0.01 0.13 -0.04 2.15 2.21 2kmgA4 GLN 6 HB3 -0.09 0.02 0.15 -0.04 2.02 2.06 2kmgA4 GLN 6 HG2 -0.12 -0.03 0.22 -0.04 2.40 2.43 2kmgA4 GLN 6 HG3 -0.03 0.03 0.16 -0.04 2.39 2.51 2kmgA4 GLN 6 HE21 -0.96 -0.02 -0.02 -0.04 6.97 5.93 2kmgA4 GLN 6 HE22 -0.34 0.04 0.05 -0.04 7.69 7.41 2kmgA4 PRO 7 HA 0.01 0.09 0.37 -0.51 4.44 4.41 2kmgA4 PRO 7 HB2 0.02 -0.00 -0.00 -0.04 2.28 2.25 2kmgA4 PRO 7 HB3 0.01 0.02 0.13 -0.04 2.02 2.13 2kmgA4 PRO 7 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 2kmgA4 PRO 7 HG3 0.00 0.08 0.12 -0.04 2.03 2.20 2kmgA4 PRO 7 HD2 0.02 0.06 0.17 -0.04 3.68 3.90 2kmgA4 PRO 7 HD3 -0.00 0.24 0.36 -0.04 3.65 4.21 2kmgA4 VAL 8 H 0.05 0.07 -0.70 -0.55 8.24 7.12 2kmgA4 VAL 8 HA 0.05 0.16 0.91 -0.75 4.13 4.50 2kmgA4 VAL 8 HB 0.13 0.03 -0.04 -0.04 2.12 2.21 2kmgA4 VAL 8 HG13 0.04 -0.02 -0.14 -0.04 0.97 0.81 2kmgA4 VAL 8 HG23 0.03 0.03 -0.20 -0.04 0.95 0.77 2kmgA4 THR 9 H 0.06 0.17 0.18 -0.55 8.28 8.14 2kmgA4 THR 9 HA 0.40 0.11 0.73 -0.75 4.39 4.88 2kmgA4 THR 9 HB 0.15 0.05 0.05 -0.04 4.32 4.53 2kmgA4 THR 9 HG23 0.11 0.02 -0.24 -0.04 1.22 1.06 2kmgA4 ALA 10 H -0.30 0.13 0.08 -0.55 8.40 7.77 2kmgA4 ALA 10 HA -0.06 0.19 0.56 -0.75 4.34 4.28 2kmgA4 ALA 10 HB3 -0.15 -0.03 -0.10 -0.04 1.41 1.10 2kmgA4 SER 11 H 0.14 0.07 0.17 -0.55 8.46 8.29 2kmgA4 SER 11 HA 0.15 0.12 0.55 -0.75 4.49 4.56 2kmgA4 SER 11 HB2 0.03 0.16 -0.18 -0.04 3.95 3.93 2kmgA4 SER 11 HB3 -0.01 0.02 -0.06 -0.04 3.93 3.84 2kmgA4 LEU 12 H -0.00 0.20 0.11 -0.55 8.37 8.13 2kmgA4 LEU 12 HA -0.44 0.11 0.77 -0.75 4.35 4.02 2kmgA4 LEU 12 HB2 -0.20 -0.02 0.03 -0.04 1.64 1.41 2kmgA4 LEU 12 HB3 -0.13 0.00 0.11 -0.04 1.64 1.59 2kmgA4 LEU 12 HG -0.19 0.17 -0.18 -0.04 1.64 1.40 2kmgA4 LEU 12 HD13 -0.53 -0.01 -0.05 -0.04 0.93 0.29 2kmgA4 LEU 12 HD23 -0.19 -0.01 -0.03 -0.04 0.89 0.62 2kmgA4 VAL 13 H -0.31 0.27 0.16 -0.55 8.24 7.81 2kmgA4 VAL 13 HA -0.25 0.08 0.52 -0.75 4.13 3.73 2kmgA4 VAL 13 HB -0.29 0.03 0.09 -0.04 2.12 1.90 2kmgA4 VAL 13 HG13 -0.33 -0.00 -0.07 -0.04 0.97 0.53 2kmgA4 VAL 13 HG23 -1.01 0.04 0.02 -0.04 0.95 -0.04 2kmgA4 ALA 14 H -0.10 0.12 0.13 -0.55 8.40 8.01 2kmgA4 ALA 14 HA -0.06 0.15 0.39 -0.75 4.34 4.07 2kmgA4 ALA 14 HB3 -0.02 0.01 0.12 -0.04 1.41 1.48 2kmgA4 GLU 15 H -0.04 0.21 0.21 -0.55 8.60 8.43 2kmgA4 GLU 15 HA -0.05 0.16 0.52 -0.75 4.29 4.17 2kmgA4 GLU 15 HB2 -0.06 0.06 0.10 -0.04 2.09 2.14 2kmgA4 GLU 15 HB3 -0.07 0.06 0.14 -0.04 1.99 2.08 2kmgA4 GLU 15 HG2 -0.04 -0.07 0.14 -0.04 2.34 2.34 2kmgA4 GLU 15 HG3 -0.03 0.04 -0.11 -0.04 2.34 2.20 2kmgA4 ALA 16 H -0.01 0.06 -0.13 -0.55 8.40 7.77 2kmgA4 ALA 16 HA 0.01 0.24 0.70 -0.75 4.34 4.54 2kmgA4 ALA 16 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 2kmgA4 GLN 17 H 0.02 0.09 -0.49 -0.55 8.47 7.54 2kmgA4 GLN 17 HA 0.07 0.28 0.88 -0.75 4.36 4.84 2kmgA4 GLN 17 HB2 0.04 -0.07 0.02 -0.04 2.15 2.10 2kmgA4 GLN 17 HB3 0.15 0.05 0.05 -0.04 2.02 2.23 2kmgA4 GLN 17 HG2 0.04 -0.11 -0.32 -0.04 2.40 1.97 2kmgA4 GLN 17 HG3 0.06 0.04 -0.04 -0.04 2.39 2.40 2kmgA4 GLN 17 HE21 0.04 0.27 -0.21 -0.04 6.97 7.02 2kmgA4 GLN 17 HE22 0.04 0.01 0.02 -0.04 7.69 7.71 2kmgA4 ARG 18 H 0.05 0.27 -0.07 -0.55 8.46 8.15 2kmgA4 ARG 18 HA 0.12 0.07 0.50 -0.75 4.34 4.28 2kmgA4 ARG 18 HB2 0.37 -0.04 0.13 -0.04 1.90 2.32 2kmgA4 ARG 18 HB3 0.02 0.17 0.03 -0.04 1.80 1.98 2kmgA4 ARG 18 HG2 0.03 -0.02 0.19 -0.04 1.67 1.83 2kmgA4 ARG 18 HG3 0.16 0.01 -0.13 -0.04 1.67 1.67 2kmgA4 ARG 18 HD2 -0.07 0.06 -0.04 -0.04 3.22 3.13 2kmgA4 ARG 18 HD3 -0.07 0.01 0.05 -0.04 3.22 3.17 2kmgA4 LEU 19 H 0.10 0.12 -0.43 -0.55 8.37 7.61 2kmgA4 LEU 19 HA 0.12 0.15 0.50 -0.75 4.35 4.36 2kmgA4 LEU 19 HB2 0.08 0.04 0.07 -0.04 1.64 1.79 2kmgA4 LEU 19 HB3 0.08 0.04 0.03 -0.04 1.64 1.76 2kmgA4 LEU 19 HG 0.05 0.03 -0.38 -0.04 1.64 1.30 2kmgA4 LEU 19 HD13 0.04 0.01 -0.03 -0.04 0.93 0.91 2kmgA4 LEU 19 HD23 0.05 -0.07 -0.27 -0.04 0.89 0.56 2kmgA4 ASP 20 H 0.09 0.14 -0.51 -0.55 8.40 7.57 2kmgA4 ASP 20 HA 0.02 0.22 0.83 -0.75 4.63 4.94 2kmgA4 ASP 20 HB2 0.04 0.00 -0.08 -0.04 2.71 2.63 2kmgA4 ASP 20 HB3 0.06 0.06 -0.02 -0.04 2.70 2.76 2kmgA4 PHE 21 H 0.16 0.06 -0.16 -0.55 8.34 7.84 2kmgA4 PHE 21 HA 0.02 0.10 0.49 -0.75 4.62 4.47 2kmgA4 PHE 21 HB2 -0.02 0.20 0.13 -0.04 3.15 3.42 2kmgA4 PHE 21 HB3 -0.09 0.04 0.07 -0.04 3.06 3.05 2kmgA4 PHE 21 HD2 -0.18 0.01 -0.14 -0.04 7.28 6.93 2kmgA4 PHE 21 HE2 -0.41 -0.02 -0.04 -0.04 7.38 6.87 2kmgA4 PHE 21 HZ -0.29 0.02 -0.05 -0.04 7.32 6.96 2kmgA4 LEU 22 H -0.04 0.28 -0.14 -0.55 8.37 7.92 2kmgA4 LEU 22 HA -0.13 0.09 0.36 -0.75 4.35 3.92 2kmgA4 LEU 22 HB2 -0.65 0.12 0.13 -0.04 1.64 1.20 2kmgA4 LEU 22 HB3 -0.17 0.05 0.02 -0.04 1.64 1.49 2kmgA4 LEU 22 HG -0.35 0.05 0.01 -0.04 1.64 1.31 2kmgA4 LEU 22 HD13 0.14 -0.04 -0.13 -0.04 0.93 0.86 2kmgA4 LEU 22 HD23 0.04 0.00 -0.05 -0.04 0.89 0.84 2kmgA4 PRO 23 HA 0.09 0.18 0.22 -0.51 4.44 4.42 2kmgA4 PRO 23 HB2 0.01 0.01 -0.17 -0.04 2.28 2.08 2kmgA4 PRO 23 HB3 0.04 0.03 0.01 -0.04 2.02 2.05 2kmgA4 PRO 23 HG2 -0.00 0.23 -0.06 -0.04 2.03 2.16 2kmgA4 PRO 23 HG3 0.01 0.19 0.08 -0.04 2.03 2.27 2kmgA4 PRO 23 HD2 -0.02 -0.19 -0.81 -0.04 3.68 2.62 2kmgA4 PRO 23 HD3 -0.04 0.19 -0.06 -0.04 3.65 3.70 2kmgA4 THR 24 H -0.05 0.20 -0.81 -0.55 8.28 7.07 2kmgA4 THR 24 HA -0.10 0.07 0.54 -0.75 4.39 4.14 2kmgA4 THR 24 HB -0.17 0.05 0.25 -0.04 4.32 4.41 2kmgA4 THR 24 HG23 -0.34 -0.02 -0.12 -0.04 1.22 0.70 2kmgA4 TYR 25 H -0.08 0.31 -0.14 -0.55 8.29 7.83 2kmgA4 TYR 25 HA -0.15 0.19 0.83 -0.75 4.56 4.68 2kmgA4 TYR 25 HB2 -1.08 0.07 0.10 -0.04 3.06 2.10 2kmgA4 TYR 25 HB3 -0.66 0.01 0.05 -0.04 2.98 2.34 2kmgA4 TYR 25 HD2 -0.43 0.08 -0.00 -0.04 7.15 6.75 2kmgA4 TYR 25 HE2 -0.51 -0.02 -0.02 -0.04 6.85 6.25 2kmgA4 PHE 26 H 0.14 0.26 0.02 -0.55 8.34 8.21 2kmgA4 PHE 26 HA 0.28 0.20 0.89 -0.75 4.62 5.23 2kmgA4 PHE 26 HB2 0.46 0.05 0.03 -0.04 3.15 3.65 2kmgA4 PHE 26 HB3 0.16 -0.10 -0.10 -0.04 3.06 2.98 2kmgA4 PHE 26 HD2 0.29 0.01 -0.14 -0.04 7.28 7.39 2kmgA4 PHE 26 HE2 0.08 -0.00 -0.04 -0.04 7.38 7.38 2kmgA4 PHE 26 HZ 0.07 0.04 -0.06 -0.04 7.32 7.32 2kmgA4 GLY 27 H 0.13 -0.03 -0.00 -0.55 8.43 7.98 2kmgA4 GLY 27 HA2 -0.00 0.23 0.38 -0.51 4.01 4.11 2kmgA4 GLY 27 HA3 -0.03 0.09 0.87 -0.51 4.01 4.43 2kmgA4 PRO 28 HA 0.02 0.06 0.43 -0.51 4.44 4.44 2kmgA4 PRO 28 HB2 0.01 0.04 0.02 -0.04 2.28 2.31 2kmgA4 PRO 28 HB3 -0.00 0.06 0.12 -0.04 2.02 2.16 2kmgA4 PRO 28 HG2 -0.01 -0.00 0.07 -0.04 2.03 2.05 2kmgA4 PRO 28 HG3 -0.01 0.08 0.09 -0.04 2.03 2.15 2kmgA4 PRO 28 HD2 -0.02 0.08 0.26 -0.04 3.68 3.96 2kmgA4 PRO 28 HD3 -0.02 0.31 0.22 -0.04 3.65 4.12 2kmgA4 ARG 29 H 0.01 0.04 -0.46 -0.55 8.46 7.50 2kmgA4 ARG 29 HA 0.03 0.23 0.82 -0.75 4.34 4.67 2kmgA4 ARG 29 HB2 0.00 0.05 0.01 -0.04 1.90 1.92 2kmgA4 ARG 29 HB3 -0.01 -0.01 0.05 -0.04 1.80 1.79 2kmgA4 ARG 29 HG2 0.00 0.03 -0.04 -0.04 1.67 1.62 2kmgA4 ARG 29 HG3 0.01 -0.00 -0.32 -0.04 1.67 1.31 2kmgA4 ARG 29 HD2 0.03 -0.02 0.16 -0.04 3.22 3.34 2kmgA4 ARG 29 HD3 0.01 0.02 0.03 -0.04 3.22 3.24 2kmgA4 LEU 30 H 0.02 0.08 -0.14 -0.55 8.37 7.78 2kmgA4 LEU 30 HA 0.07 0.09 0.45 -0.75 4.35 4.21 2kmgA4 LEU 30 HB2 -0.04 0.09 -0.21 -0.04 1.64 1.44 2kmgA4 LEU 30 HB3 0.07 -0.03 -0.14 -0.04 1.64 1.50 2kmgA4 LEU 30 HG -0.12 0.00 -0.06 -0.04 1.64 1.42 2kmgA4 LEU 30 HD13 -0.09 -0.03 -0.02 -0.04 0.93 0.75 2kmgA4 LEU 30 HD23 -0.75 0.11 -0.00 -0.04 0.89 0.21 2kmgA4 MET 31 H 0.12 0.56 -0.20 -0.55 8.47 8.41 2kmgA4 MET 31 HA 0.16 -0.00 0.18 -0.75 4.52 4.10 2kmgA4 MET 31 HB2 0.06 0.04 -0.07 -0.04 2.15 2.13 2kmgA4 MET 31 HB3 0.06 -0.03 0.01 -0.04 2.03 2.03 2kmgA4 MET 31 HG2 0.05 0.01 -0.14 -0.04 2.63 2.51 2kmgA4 MET 31 HG3 0.07 -0.21 -0.32 -0.04 2.56 2.06 2kmgA4 MET 31 HE3 0.03 -0.01 0.06 -0.04 2.10 2.13 2kmgA4 MET 32 H 0.10 0.17 -0.68 -0.55 8.47 7.51 2kmgA4 MET 32 HA 0.12 0.14 0.89 -0.75 4.52 4.92 2kmgA4 MET 32 HB2 0.08 0.01 0.04 -0.04 2.15 2.24 2kmgA4 MET 32 HB3 0.08 0.02 -0.02 -0.04 2.03 2.07 2kmgA4 MET 32 HG2 0.07 0.03 -0.06 -0.04 2.63 2.64 2kmgA4 MET 32 HG3 0.06 0.01 -0.04 -0.04 2.56 2.55 2kmgA4 MET 32 HE3 0.05 -0.00 -0.00 -0.04 2.10 2.11 2kmgA4 ARG 33 H 0.11 0.12 0.02 -0.55 8.46 8.16 2kmgA4 ARG 33 HA 0.09 0.10 0.48 -0.75 4.34 4.26 2kmgA4 ARG 33 HB2 0.09 -0.05 0.12 -0.04 1.90 2.02 2kmgA4 ARG 33 HB3 0.08 0.02 0.11 -0.04 1.80 1.98 2kmgA4 ARG 33 HG2 0.06 0.06 0.14 -0.04 1.67 1.89 2kmgA4 ARG 33 HG3 0.04 -0.01 -0.01 -0.04 1.67 1.65 2kmgA4 ARG 33 HD2 0.06 -0.02 -0.04 -0.04 3.22 3.18 2kmgA4 ARG 33 HD3 0.04 0.01 -0.01 -0.04 3.22 3.22 2kmgA4 GLY 34 H 0.22 0.49 -0.37 -0.55 8.43 8.21 2kmgA4 GLY 34 HA2 0.27 0.22 0.87 -0.51 4.01 4.86 2kmgA4 GLY 34 HA3 0.44 0.07 0.16 -0.51 4.01 4.17 2kmgA4 GLU 35 H 0.14 0.28 -0.12 -0.55 8.60 8.35 2kmgA4 GLU 35 HA 0.04 0.04 0.40 -0.75 4.29 4.02 2kmgA4 GLU 35 HB2 0.28 -0.04 0.11 -0.04 2.09 2.39 2kmgA4 GLU 35 HB3 0.17 0.13 0.21 -0.04 1.99 2.45 2kmgA4 GLU 35 HG2 0.18 0.10 0.20 -0.04 2.34 2.78 2kmgA4 GLU 35 HG3 0.12 -0.12 0.22 -0.04 2.34 2.52 2kmgA4 ALA 36 H 0.08 0.33 -0.34 -0.55 8.40 7.92 2kmgA4 ALA 36 HA 0.16 0.08 0.52 -0.75 4.34 4.35 2kmgA4 ALA 36 HB3 0.14 0.03 0.05 -0.04 1.41 1.59 2kmgA4 LEU 37 H 0.09 0.13 -0.63 -0.55 8.37 7.41 2kmgA4 LEU 37 HA 0.03 0.11 0.53 -0.75 4.35 4.27 2kmgA4 LEU 37 HB2 0.15 0.14 0.22 -0.04 1.64 2.11 2kmgA4 LEU 37 HB3 0.19 -0.02 0.05 -0.04 1.64 1.83 2kmgA4 LEU 37 HG 0.20 -0.04 0.09 -0.04 1.64 1.85 2kmgA4 LEU 37 HD13 0.09 0.07 0.04 -0.04 0.93 1.08 2kmgA4 LEU 37 HD23 0.22 -0.00 0.09 -0.04 0.89 1.16 2kmgA4 VAL 38 H 0.02 0.50 -0.08 -0.55 8.24 8.13 2kmgA4 VAL 38 HA 0.13 0.30 0.46 -0.75 4.13 4.27 2kmgA4 VAL 38 HB -0.01 -0.06 -0.18 -0.04 2.12 1.84 2kmgA4 VAL 38 HG13 -0.02 0.11 0.07 -0.04 0.97 1.09 2kmgA4 VAL 38 HG23 -0.22 0.05 -0.05 -0.04 0.95 0.70 2kmgA4 TYR 39 H -0.17 0.32 -0.27 -0.55 8.29 7.62 2kmgA4 TYR 39 HA -0.35 0.04 0.51 -0.75 4.56 4.01 2kmgA4 TYR 39 HB2 -0.90 -0.07 0.07 -0.04 3.06 2.12 2kmgA4 TYR 39 HB3 -1.37 0.18 0.13 -0.04 2.98 1.88 2kmgA4 TYR 39 HD2 -0.04 -0.05 0.06 -0.04 7.15 7.08 2kmgA4 TYR 39 HE2 0.05 0.02 0.01 -0.04 6.85 6.89 2kmgA4 ALA 40 H -0.27 0.17 -0.64 -0.55 8.40 7.11 2kmgA4 ALA 40 HA -0.81 0.05 0.42 -0.75 4.34 3.25 2kmgA4 ALA 40 HB3 -0.38 0.11 0.14 -0.04 1.41 1.24 2kmgA4 TRP 41 H 0.01 0.32 -0.30 -0.55 7.97 7.46 2kmgA4 TRP 41 HA -0.19 0.10 0.58 -0.75 4.62 4.35 2kmgA4 TRP 41 HB2 -0.11 0.20 0.19 -0.04 3.23 3.46 2kmgA4 TRP 41 HB3 -0.24 -0.03 0.05 -0.04 3.23 2.97 2kmgA4 TRP 41 HD1 -0.02 0.34 0.07 -0.04 7.22 7.57 2kmgA4 TRP 41 HE1 0.05 -0.04 -0.08 -0.04 10.20 10.09 2kmgA4 TRP 41 HE3 -0.33 -0.05 0.05 -0.04 7.59 7.23 2kmgA4 TRP 41 HZ2 0.07 -0.01 -0.02 -0.04 7.44 7.44 2kmgA4 TRP 41 HZ3 -0.11 -0.03 0.00 -0.04 7.13 6.96 2kmgA4 TRP 41 HH2 0.05 0.00 -0.01 -0.04 7.19 7.19 2kmgA4 MET 42 H -0.06 0.24 -0.24 -0.55 8.47 7.86 2kmgA4 MET 42 HA -0.15 0.06 0.37 -0.75 4.52 4.05 2kmgA4 MET 42 HB2 -0.08 0.03 0.08 -0.04 2.15 2.14 2kmgA4 MET 42 HB3 -0.15 0.05 0.13 -0.04 2.03 2.02 2kmgA4 MET 42 HG2 -0.07 -0.08 -0.12 -0.04 2.63 2.32 2kmgA4 MET 42 HG3 -1.12 0.04 -0.35 -0.04 2.56 1.08 2kmgA4 MET 42 HE3 0.05 -0.02 -0.26 -0.04 2.10 1.83 2kmgA4 ARG 43 H -0.26 0.53 -0.18 -0.55 8.46 7.99 2kmgA4 ARG 43 HA -0.16 -0.01 0.34 -0.75 4.34 3.75 2kmgA4 ARG 43 HB2 -0.00 0.03 0.08 -0.04 1.90 1.97 2kmgA4 ARG 43 HB3 -0.00 -0.04 0.07 -0.04 1.80 1.78 2kmgA4 ARG 43 HG2 -0.40 0.10 0.11 -0.04 1.67 1.43 2kmgA4 ARG 43 HG3 -0.22 0.03 -0.16 -0.04 1.67 1.27 2kmgA4 ARG 43 HD2 -0.66 -0.04 -0.04 -0.04 3.22 2.44 2kmgA4 ARG 43 HD3 -0.47 -0.05 0.03 -0.04 3.22 2.69 2kmgA4 ARG 44 H -0.17 0.09 -0.85 -0.55 8.46 6.98 2kmgA4 ARG 44 HA -0.09 0.12 0.60 -0.75 4.34 4.21 2kmgA4 ARG 44 HB2 -0.11 0.14 0.18 -0.04 1.90 2.08 2kmgA4 ARG 44 HB3 -0.10 -0.08 0.01 -0.04 1.80 1.58 2kmgA4 ARG 44 HG2 -0.19 -0.05 0.01 -0.04 1.67 1.39 2kmgA4 ARG 44 HG3 -0.29 0.37 0.12 -0.04 1.67 1.84 2kmgA4 ARG 44 HD2 -0.46 -0.04 -0.01 -0.04 3.22 2.68 2kmgA4 ARG 44 HD3 -0.56 -0.03 0.03 -0.04 3.22 2.62 2kmgA4 LEU 45 H -0.08 0.42 0.05 -0.55 8.37 8.21 2kmgA4 LEU 45 HA -0.03 0.05 0.48 -0.75 4.35 4.10 2kmgA4 LEU 45 HB2 -0.07 0.02 0.02 -0.04 1.64 1.57 2kmgA4 LEU 45 HB3 -0.02 0.00 -0.05 -0.04 1.64 1.54 2kmgA4 LEU 45 HG -0.06 0.41 0.19 -0.04 1.64 2.14 2kmgA4 LEU 45 HD13 -0.06 -0.04 -0.12 -0.04 0.93 0.67 2kmgA4 LEU 45 HD23 -0.11 -0.05 0.09 -0.04 0.89 0.78 2kmgA4 CYS 46 H -0.03 0.21 -0.88 -0.55 8.50 7.26 2kmgA4 CYS 46 HA 0.06 0.11 0.99 -0.75 4.58 4.99 2kmgA4 CYS 46 HB2 0.25 0.03 -0.14 -0.04 2.97 3.07 2kmgA4 CYS 46 HB3 0.36 0.03 -0.10 -0.04 2.97 3.22 2kmgA4 GLU 47 H 0.05 0.11 0.15 -0.55 8.60 8.36 2kmgA4 GLU 47 HA 0.02 0.25 0.66 -0.75 4.29 4.47 2kmgA4 GLU 47 HB2 0.01 0.00 0.08 -0.04 2.09 2.14 2kmgA4 GLU 47 HB3 0.01 0.04 0.08 -0.04 1.99 2.08 2kmgA4 GLU 47 HG2 0.02 -0.04 0.14 -0.04 2.34 2.42 2kmgA4 GLU 47 HG3 0.02 0.01 -0.13 -0.04 2.34 2.21 2kmgA4 ARG 48 H 0.07 0.04 -0.09 -0.55 8.46 7.92 2kmgA4 ARG 48 HA 0.04 0.26 0.83 -0.75 4.34 4.71 2kmgA4 ARG 48 HB2 0.00 -0.01 0.16 -0.04 1.90 2.01 2kmgA4 ARG 48 HB3 0.01 0.03 -0.01 -0.04 1.80 1.79 2kmgA4 ARG 48 HG2 0.03 -0.05 0.08 -0.04 1.67 1.69 2kmgA4 ARG 48 HG3 0.00 -0.00 0.09 -0.04 1.67 1.72 2kmgA4 ARG 48 HD2 -0.00 -0.01 0.04 -0.04 3.22 3.21 2kmgA4 ARG 48 HD3 -0.01 -0.00 0.05 -0.04 3.22 3.22 2kmgA4 TYR 49 H 0.16 0.41 -0.49 -0.55 8.29 7.81 2kmgA4 TYR 49 HA 0.04 0.09 0.83 -0.75 4.56 4.77 2kmgA4 TYR 49 HB2 0.04 -0.02 -0.13 -0.04 3.06 2.90 2kmgA4 TYR 49 HB3 0.06 0.09 0.11 -0.04 2.98 3.20 2kmgA4 TYR 49 HD2 0.10 0.01 -0.30 -0.04 7.15 6.92 2kmgA4 TYR 49 HE2 0.16 -0.07 -0.24 -0.04 6.85 6.66 2kmgA4 ASN 50 H -0.04 0.20 -0.01 -0.55 8.53 8.14 2kmgA4 ASN 50 HA 0.09 0.11 0.42 -0.75 4.76 4.63 2kmgA4 ASN 50 HB2 -0.04 -0.01 0.09 -0.04 2.88 2.88 2kmgA4 ASN 50 HB3 0.00 -0.00 -0.02 -0.04 2.79 2.73 2kmgA4 ASN 50 HD21 -0.01 0.00 -0.02 -0.04 7.03 6.97 2kmgA4 ASN 50 HD22 -0.02 -0.02 -0.01 -0.04 7.74 7.66 2kmgA4 GLY 51 H 0.01 0.10 -0.06 -0.55 8.43 7.93 2kmgA4 GLY 51 HA2 0.54 0.06 0.15 -0.51 4.01 4.25 2kmgA4 GLY 51 HA3 0.18 0.18 0.68 -0.51 4.01 4.54 2kmgA4 ALA 52 H -0.12 0.32 0.17 -0.55 8.40 8.22 2kmgA4 ALA 52 HA -0.32 0.15 0.37 -0.75 4.34 3.79 2kmgA4 ALA 52 HB3 0.04 0.03 -0.11 -0.04 1.41 1.33 2kmgA4 TYR 53 H -0.21 0.17 0.20 -0.55 8.29 7.90 2kmgA4 TYR 53 HA -0.79 0.19 0.72 -0.75 4.56 3.93 2kmgA4 TYR 53 HB2 -0.29 -0.02 0.26 -0.04 3.06 2.98 2kmgA4 TYR 53 HB3 -0.69 0.02 0.06 -0.04 2.98 2.34 2kmgA4 TYR 53 HD2 -0.32 0.02 0.03 -0.04 7.15 6.83 2kmgA4 TYR 53 HE2 -0.18 0.03 -0.01 -0.04 6.85 6.64 2kmgA4 TRP 54 H -1.05 0.32 0.06 -0.55 7.97 6.74 2kmgA4 TRP 54 HA 0.05 0.16 -0.18 -0.75 4.62 3.90 2kmgA4 TRP 54 HB2 -0.05 0.01 0.12 -0.04 3.23 3.27 2kmgA4 TRP 54 HB3 0.06 -0.00 -0.18 -0.04 3.23 3.07 2kmgA4 TRP 54 HD1 0.12 -0.05 -0.22 -0.04 7.22 7.03 2kmgA4 TRP 54 HE1 0.18 -0.05 -0.03 -0.04 10.20 10.26 2kmgA4 TRP 54 HE3 0.01 -0.05 0.04 -0.04 7.59 7.55 2kmgA4 TRP 54 HZ2 -0.28 0.02 0.06 -0.04 7.44 7.20 2kmgA4 TRP 54 HZ3 -0.07 -0.02 -0.01 -0.04 7.13 6.99 2kmgA4 TRP 54 HH2 -0.50 0.02 0.01 -0.04 7.19 6.68 2kmgA4 HIS 55 H 0.06 0.68 0.26 -0.55 8.41 8.87 2kmgA4 HIS 55 HA -0.33 -0.05 0.31 -0.75 4.63 3.81 2kmgA4 HIS 55 HB2 -0.14 0.01 0.14 -0.04 3.26 3.23 2kmgA4 HIS 55 HB3 -0.57 -0.04 -0.03 -0.04 3.20 2.51 2kmgA4 HIS 55 HD2 0.05 0.22 0.07 -0.04 6.97 7.28 2kmgA4 HIS 55 HE1 -0.17 -0.01 0.01 -0.04 7.75 7.53 2kmgA4 TYR 56 H -0.28 0.08 0.16 -0.55 8.29 7.69 2kmgA4 TYR 56 HA 0.05 0.19 0.68 -0.75 4.56 4.72 2kmgA4 TYR 56 HB2 -0.06 -0.11 0.28 -0.04 3.06 3.13 2kmgA4 TYR 56 HB3 0.07 0.02 0.08 -0.04 2.98 3.11 2kmgA4 TYR 56 HD2 0.08 -0.05 -0.01 -0.04 7.15 7.13 2kmgA4 TYR 56 HE2 0.15 -0.04 -0.03 -0.04 6.85 6.88 2kmgA4 TYR 57 H 0.06 0.54 0.33 -0.55 8.29 8.67 2kmgA4 TYR 57 HA -0.11 0.21 0.68 -0.75 4.56 4.59 2kmgA4 TYR 57 HB2 -0.59 0.18 0.14 -0.04 3.06 2.75 2kmgA4 TYR 57 HB3 -0.06 -0.18 -0.00 -0.04 2.98 2.70 2kmgA4 TYR 57 HD2 -0.25 0.05 -0.18 -0.04 7.15 6.73 2kmgA4 TYR 57 HE2 -0.03 0.02 -0.10 -0.04 6.85 6.71 2kmgA4 ALA 58 H 0.00 0.61 0.35 -0.55 8.40 8.81 2kmgA4 ALA 58 HA 0.10 0.13 0.97 -0.75 4.34 4.78 2kmgA4 ALA 58 HB3 -0.27 0.03 0.00 -0.04 1.41 1.12 2kmgA4 LEU 59 H 0.15 0.12 0.06 -0.55 8.37 8.16 2kmgA4 LEU 59 HA -0.04 0.23 0.55 -0.75 4.35 4.34 2kmgA4 LEU 59 HB2 0.10 -0.03 -0.29 -0.04 1.64 1.38 2kmgA4 LEU 59 HB3 -0.00 -0.16 -0.16 -0.04 1.64 1.27 2kmgA4 LEU 59 HG -0.13 -0.07 -0.26 -0.04 1.64 1.14 2kmgA4 LEU 59 HD13 -0.07 0.08 -0.33 -0.04 0.93 0.57 2kmgA4 LEU 59 HD23 -0.63 0.02 -0.35 -0.04 0.89 -0.11 2kmgA4 SER 60 H -0.01 0.30 0.12 -0.55 8.46 8.32 2kmgA4 SER 60 HA 0.03 0.16 0.46 -0.75 4.49 4.38 2kmgA4 SER 60 HB2 0.01 0.06 0.13 -0.04 3.95 4.11 2kmgA4 SER 60 HB3 0.02 0.11 0.18 -0.04 3.93 4.19 2kmgA4 ASP 61 H -0.04 -0.06 -0.30 -0.55 8.40 7.45 2kmgA4 ASP 61 HA -0.24 0.25 0.59 -0.75 4.63 4.47 2kmgA4 ASP 61 HB2 -0.07 -0.03 -0.01 -0.04 2.71 2.56 2kmgA4 ASP 61 HB3 -0.19 -0.09 -0.11 -0.04 2.70 2.27 2kmgA4 GLY 62 H 0.01 0.12 -0.55 -0.55 8.43 7.46 2kmgA4 GLY 62 HA2 0.27 0.07 0.25 -0.51 4.01 4.09 2kmgA4 GLY 62 HA3 0.10 0.24 0.62 -0.51 4.01 4.46 2kmgA4 GLY 63 H 0.16 -0.08 -0.33 -0.55 8.43 7.64 2kmgA4 GLY 63 HA2 0.41 0.24 0.79 -0.51 4.01 4.94 2kmgA4 GLY 63 HA3 0.39 -0.01 0.31 -0.51 4.01 4.20 2kmgA4 PHE 64 H 0.58 0.16 -0.52 -0.55 8.34 8.01 2kmgA4 PHE 64 HA 0.11 -0.24 0.30 -0.75 4.62 4.04 2kmgA4 PHE 64 HB2 0.07 0.46 0.17 -0.04 3.15 3.80 2kmgA4 PHE 64 HB3 0.02 -0.11 0.15 -0.04 3.06 3.07 2kmgA4 PHE 64 HD2 0.14 0.05 -0.14 -0.04 7.28 7.29 2kmgA4 PHE 64 HE2 0.11 0.07 -0.10 -0.04 7.38 7.42 2kmgA4 PHE 64 HZ 0.28 -0.02 -0.22 -0.04 7.32 7.32 2kmgA4 TYR 65 H 0.27 0.12 0.14 -0.55 8.29 8.27 2kmgA4 TYR 65 HA -0.14 0.22 0.87 -0.75 4.56 4.75 2kmgA4 TYR 65 HB2 -0.03 0.00 0.08 -0.04 3.06 3.07 2kmgA4 TYR 65 HB3 -0.06 0.09 -0.12 -0.04 2.98 2.85 2kmgA4 TYR 65 HD2 -0.04 0.02 -0.20 -0.04 7.15 6.90 2kmgA4 TYR 65 HE2 -0.22 -0.03 -0.16 -0.04 6.85 6.40 2kmgA4 MET 66 H 0.12 0.18 0.14 -0.55 8.47 8.36 2kmgA4 MET 66 HA 0.05 0.37 0.98 -0.75 4.52 5.16 2kmgA4 MET 66 HB2 0.11 -0.04 0.06 -0.04 2.15 2.24 2kmgA4 MET 66 HB3 0.25 0.03 -0.10 -0.04 2.03 2.17 2kmgA4 MET 66 HG2 0.50 0.08 -0.14 -0.04 2.63 3.03 2kmgA4 MET 66 HG3 0.15 -0.07 -0.28 -0.04 2.56 2.32 2kmgA4 MET 66 HE3 0.30 0.02 0.03 -0.04 2.10 2.41 2kmgA4 ALA 67 H 0.17 0.47 0.08 -0.55 8.40 8.57 2kmgA4 ALA 67 HA 0.26 0.16 0.97 -0.75 4.34 4.97 2kmgA4 ALA 67 HB3 0.25 -0.00 0.01 -0.04 1.41 1.63 2kmgA4 PRO 68 HA 0.25 0.00 -0.21 -0.51 4.44 3.97 2kmgA4 PRO 68 HB2 0.30 0.00 -0.20 -0.04 2.28 2.34 2kmgA4 PRO 68 HB3 0.61 0.05 -0.14 -0.04 2.02 2.50 2kmgA4 PRO 68 HG2 0.29 -0.05 0.10 -0.04 2.03 2.33 2kmgA4 PRO 68 HG3 0.37 0.08 -0.02 -0.04 2.03 2.42 2kmgA4 PRO 68 HD2 0.26 0.29 0.41 -0.04 3.68 4.60 2kmgA4 PRO 68 HD3 0.33 0.15 0.13 -0.04 3.65 4.22 2kmgA4 ASP 69 H 0.06 -0.11 0.02 -0.55 8.40 7.82 2kmgA4 ASP 69 HA 0.18 0.19 0.84 -0.75 4.63 5.09 2kmgA4 ASP 69 HB2 0.28 0.16 0.19 -0.04 2.71 3.31 2kmgA4 ASP 69 HB3 0.13 -0.14 0.34 -0.04 2.70 2.99 2kmgA4 LEU 70 H 0.11 0.27 -0.06 -0.55 8.37 8.15 2kmgA4 LEU 70 HA 0.01 0.19 0.87 -0.75 4.35 4.67 2kmgA4 LEU 70 HB2 0.08 -0.07 -0.10 -0.04 1.64 1.50 2kmgA4 LEU 70 HB3 0.02 0.02 -0.06 -0.04 1.64 1.58 2kmgA4 LEU 70 HG -0.09 0.03 -0.03 -0.04 1.64 1.52 2kmgA4 LEU 70 HD13 -0.07 0.03 -0.01 -0.04 0.93 0.84 2kmgA4 LEU 70 HD23 -0.29 0.00 -0.10 -0.04 0.89 0.46 2kmgA4 ALA 71 H 0.02 0.24 0.07 -0.55 8.40 8.18 2kmgA4 ALA 71 HA 0.03 0.07 0.92 -0.75 4.34 4.60 2kmgA4 ALA 71 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 2kmgA4 GLY 72 H 0.03 0.15 0.15 -0.55 8.43 8.21 2kmgA4 GLY 72 HA2 0.01 0.02 0.29 -0.51 4.01 3.81 2kmgA4 GLY 72 HA3 0.00 0.24 0.66 -0.51 4.01 4.40 2kmgA4 ARG 73 H 0.01 0.15 0.06 -0.55 8.46 8.13 2kmgA4 ARG 73 HA 0.02 0.03 0.31 -0.75 4.34 3.95 2kmgA4 ARG 73 HB2 0.01 0.02 0.17 -0.04 1.90 2.05 2kmgA4 ARG 73 HB3 0.01 0.02 -0.02 -0.04 1.80 1.78 2kmgA4 ARG 73 HG2 0.02 0.02 -0.03 -0.04 1.67 1.63 2kmgA4 ARG 73 HG3 0.01 -0.04 0.07 -0.04 1.67 1.67 2kmgA4 ARG 73 HD2 0.01 0.02 0.00 -0.04 3.22 3.21 2kmgA4 ARG 73 HD3 0.00 0.01 0.02 -0.04 3.22 3.22 2kmgA4 LEU 74 H 0.04 0.40 0.32 -0.55 8.37 8.58 2kmgA4 LEU 74 HA 0.02 0.07 0.59 -0.75 4.35 4.27 2kmgA4 LEU 74 HB2 0.10 0.17 0.19 -0.04 1.64 2.06 2kmgA4 LEU 74 HB3 0.10 -0.01 -0.09 -0.04 1.64 1.60 2kmgA4 LEU 74 HG 0.04 0.35 0.14 -0.04 1.64 2.12 2kmgA4 LEU 74 HD13 0.11 -0.04 -0.14 -0.04 0.93 0.82 2kmgA4 LEU 74 HD23 -0.04 -0.03 -0.26 -0.04 0.89 0.52 2kmgA4 GLU 75 H 0.02 0.22 0.11 -0.55 8.60 8.41 2kmgA4 GLU 75 HA 0.01 -0.01 0.34 -0.75 4.29 3.87 2kmgA4 GLU 75 HB2 0.02 -0.02 0.20 -0.04 2.09 2.24 2kmgA4 GLU 75 HB3 0.00 0.02 0.01 -0.04 1.99 1.98 2kmgA4 GLU 75 HG2 -0.01 -0.02 -0.04 -0.04 2.34 2.24 2kmgA4 GLU 75 HG3 0.00 0.07 0.07 -0.04 2.34 2.45 2kmgA4 ILE 76 H 0.04 0.31 0.35 -0.55 8.25 8.40 2kmgA4 ILE 76 HA 0.07 0.18 0.80 -0.75 4.18 4.48 2kmgA4 ILE 76 HB 0.09 -0.01 0.14 -0.04 1.89 2.06 2kmgA4 ILE 76 HG12 0.21 -0.09 -0.50 -0.04 1.49 1.07 2kmgA4 ILE 76 HG13 0.19 -0.09 -0.18 -0.04 1.21 1.09 2kmgA4 ILE 76 HG23 0.05 0.00 -0.20 -0.04 0.93 0.73 2kmgA4 ILE 76 HD13 0.08 0.01 -0.24 -0.04 0.88 0.69 2kmgA4 GLU 77 H 0.01 0.49 0.22 -0.55 8.60 8.77 2kmgA4 GLU 77 HA -0.04 0.17 0.96 -0.75 4.29 4.63 2kmgA4 GLU 77 HB2 -0.03 -0.03 -0.12 -0.04 2.09 1.86 2kmgA4 GLU 77 HB3 -0.04 -0.11 -0.00 -0.04 1.99 1.79 2kmgA4 GLU 77 HG2 -0.01 -0.10 -0.01 -0.04 2.34 2.18 2kmgA4 GLU 77 HG3 -0.00 0.40 0.28 -0.04 2.34 2.98 2kmgA4 VAL 78 H 0.03 0.51 0.12 -0.55 8.24 8.34 2kmgA4 VAL 78 HA -0.02 0.17 0.96 -0.75 4.13 4.49 2kmgA4 VAL 78 HB 0.04 -0.01 0.10 -0.04 2.12 2.21 2kmgA4 VAL 78 HG13 0.02 0.02 -0.03 -0.04 0.97 0.94 2kmgA4 VAL 78 HG23 0.20 -0.03 0.22 -0.04 0.95 1.29 2kmgA4 ASN 79 H -0.01 0.32 0.11 -0.55 8.53 8.39 2kmgA4 ASN 79 HA 0.02 0.06 0.43 -0.75 4.76 4.52 2kmgA4 ASN 79 HB2 0.03 0.03 0.01 -0.04 2.88 2.91 2kmgA4 ASN 79 HB3 0.02 0.02 0.04 -0.04 2.79 2.84 2kmgA4 ASN 79 HD21 -0.01 0.09 -0.08 -0.04 7.03 6.99 2kmgA4 ASN 79 HD22 0.00 -0.03 -0.04 -0.04 7.74 7.63 2kmgA4 GLY 80 H -0.02 0.07 -0.16 -0.55 8.43 7.77 2kmgA4 GLY 80 HA2 0.09 0.03 0.32 -0.51 4.01 3.94 2kmgA4 GLY 80 HA3 0.10 0.13 0.24 -0.51 4.01 3.97 2kmgA4 ASN 81 H 0.06 0.08 -0.56 -0.55 8.53 7.56 2kmgA4 ASN 81 HA 0.04 0.18 0.68 -0.75 4.76 4.91 2kmgA4 ASN 81 HB2 0.02 -0.08 0.13 -0.04 2.88 2.91 2kmgA4 ASN 81 HB3 0.03 0.19 -0.26 -0.04 2.79 2.71 2kmgA4 ASN 81 HD21 0.07 0.04 -0.23 -0.04 7.03 6.88 2kmgA4 ASN 81 HD22 0.05 -0.16 0.15 -0.04 7.74 7.74 2kmgA4 GLY 82 H 0.05 0.16 -0.03 -0.55 8.43 8.07 2kmgA4 GLY 82 HA2 0.03 -0.04 0.27 -0.51 4.01 3.76 2kmgA4 GLY 82 HA3 0.04 0.01 0.36 -0.51 4.01 3.91 2kmgA4 PHE 83 H 0.16 0.19 -0.26 -0.55 8.34 7.87 2kmgA4 PHE 83 HA -0.02 0.13 0.76 -0.75 4.62 4.75 2kmgA4 PHE 83 HB2 -0.04 0.09 -0.06 -0.04 3.15 3.09 2kmgA4 PHE 83 HB3 -0.03 -0.03 0.09 -0.04 3.06 3.05 2kmgA4 PHE 83 HD2 -0.03 0.01 -0.05 -0.04 7.28 7.17 2kmgA4 PHE 83 HE2 -0.02 -0.02 -0.10 -0.04 7.38 7.20 2kmgA4 PHE 83 HZ -0.01 -0.06 -0.09 -0.04 7.32 7.11 2kmgA4 ARG 84 H -0.27 0.27 0.15 -0.55 8.46 8.06 2kmgA4 ARG 84 HA -0.22 0.05 0.71 -0.75 4.34 4.12 2kmgA4 ARG 84 HB2 -0.12 0.04 0.01 -0.04 1.90 1.80 2kmgA4 ARG 84 HB3 -0.18 0.00 0.15 -0.04 1.80 1.73 2kmgA4 ARG 84 HG2 -0.10 -0.01 -0.08 -0.04 1.67 1.44 2kmgA4 ARG 84 HG3 -0.08 0.00 -0.05 -0.04 1.67 1.50 2kmgA4 ARG 84 HD2 -0.11 -0.00 -0.10 -0.04 3.22 2.97 2kmgA4 ARG 84 HD3 -0.16 0.03 -0.64 -0.04 3.22 2.41 2kmgA4 GLY 85 H -0.26 0.36 0.09 -0.55 8.43 8.09 2kmgA4 GLY 85 HA2 -0.22 -0.00 0.48 -0.51 4.01 3.76 2kmgA4 GLY 85 HA3 -0.42 0.07 0.21 -0.51 4.01 3.37 2kmgA4 GLU 86 H -0.04 0.11 0.09 -0.55 8.60 8.21 2kmgA4 GLU 86 HA 0.02 0.10 0.62 -0.75 4.29 4.27 2kmgA4 GLU 86 HB2 0.01 -0.01 0.02 -0.04 2.09 2.07 2kmgA4 GLU 86 HB3 0.02 -0.06 -0.30 -0.04 1.99 1.60 2kmgA4 GLU 86 HG2 -0.00 0.03 -0.11 -0.04 2.34 2.21 2kmgA4 GLU 86 HG3 -0.01 -0.03 -0.17 -0.04 2.34 2.09 2kmgA4 LEU 87 H 0.06 0.69 0.35 -0.55 8.37 8.92 2kmgA4 LEU 87 HA 0.05 0.11 0.77 -0.75 4.35 4.53 2kmgA4 LEU 87 HB2 0.09 0.14 -0.26 -0.04 1.64 1.57 2kmgA4 LEU 87 HB3 0.08 0.06 -0.09 -0.04 1.64 1.64 2kmgA4 LEU 87 HG 0.04 -0.27 0.04 -0.04 1.64 1.40 2kmgA4 LEU 87 HD13 0.06 0.01 0.07 -0.04 0.93 1.02 2kmgA4 LEU 87 HD23 0.05 0.03 -0.23 -0.04 0.89 0.70 2kmgA4 SER 88 H 0.04 0.09 0.15 -0.55 8.46 8.20 2kmgA4 SER 88 HA 0.06 0.28 0.73 -0.75 4.49 4.81 2kmgA4 SER 88 HB2 0.05 -0.00 0.22 -0.04 3.95 4.18 2kmgA4 SER 88 HB3 0.04 0.11 0.13 -0.04 3.93 4.16 2kmgA4 ALA 89 H 0.08 0.38 0.29 -0.55 8.40 8.60 2kmgA4 ALA 89 HA 0.18 0.12 0.36 -0.75 4.34 4.25 2kmgA4 ALA 89 HB3 0.14 0.05 0.08 -0.04 1.41 1.64 2kmgA4 ASP 90 H 0.08 0.02 -0.30 -0.55 8.40 7.65 2kmgA4 ASP 90 HA 0.14 0.19 0.58 -0.75 4.63 4.79 2kmgA4 ASP 90 HB2 0.08 0.07 0.06 -0.04 2.71 2.88 2kmgA4 ASP 90 HB3 0.03 -0.09 0.11 -0.04 2.70 2.71 2kmgA4 ALA 91 H -0.01 0.04 -0.04 -0.55 8.40 7.84 2kmgA4 ALA 91 HA -0.20 0.10 0.37 -0.75 4.34 3.86 2kmgA4 ALA 91 HB3 -0.06 -0.00 0.10 -0.04 1.41 1.40 2kmgA4 ALA 92 H 0.07 0.03 -0.93 -0.55 8.40 7.02 2kmgA4 ALA 92 HA 0.06 0.21 0.79 -0.75 4.34 4.64 2kmgA4 ALA 92 HB3 0.11 0.01 -0.08 -0.04 1.41 1.41 2kmgA4 GLY 93 H 0.14 0.32 -0.05 -0.55 8.43 8.29 2kmgA4 GLY 93 HA2 0.15 0.01 0.45 -0.51 4.01 4.12 2kmgA4 GLY 93 HA3 0.23 0.10 0.57 -0.51 4.01 4.39 2kmgA4 ILE 94 H 0.10 0.22 -0.49 -0.55 8.25 7.53 2kmgA4 ILE 94 HA 0.11 0.04 0.41 -0.75 4.18 3.98 2kmgA4 ILE 94 HB -0.04 0.07 -0.05 -0.04 1.89 1.83 2kmgA4 ILE 94 HG12 -0.29 -0.03 -0.06 -0.04 1.49 1.06 2kmgA4 ILE 94 HG13 0.01 0.04 0.00 -0.04 1.21 1.22 2kmgA4 ILE 94 HG23 -0.10 -0.00 -0.14 -0.04 0.93 0.64 2kmgA4 ILE 94 HD13 -0.23 -0.03 -0.05 -0.04 0.88 0.53 2kmgA4 VAL 95 H 0.04 0.24 -0.23 -0.55 8.24 7.74 2kmgA4 VAL 95 HA 0.08 0.04 0.39 -0.75 4.13 3.89 2kmgA4 VAL 95 HB 0.06 0.12 0.04 -0.04 2.12 2.30 2kmgA4 VAL 95 HG13 0.17 0.00 -0.11 -0.04 0.97 0.99 2kmgA4 VAL 95 HG23 0.04 0.02 0.06 -0.04 0.95 1.02 2kmgA4 ALA 96 H 0.08 0.23 -0.62 -0.55 8.40 7.54 2kmgA4 ALA 96 HA 0.07 0.05 0.46 -0.75 4.34 4.17 2kmgA4 ALA 96 HB3 0.04 0.11 0.10 -0.04 1.41 1.62 2kmgA4 THR 97 H 0.08 0.61 0.09 -0.55 8.28 8.50 2kmgA4 THR 97 HA 0.02 0.00 0.57 -0.75 4.39 4.24 2kmgA4 THR 97 HB 0.05 -0.03 0.20 -0.04 4.32 4.51 2kmgA4 THR 97 HG23 0.12 0.07 0.24 -0.04 1.22 1.61 2kmgA4 LEU 98 H -0.01 0.65 0.01 -0.55 8.37 8.48 2kmgA4 LEU 98 HA -0.10 0.00 0.38 -0.75 4.35 3.88 2kmgA4 LEU 98 HB2 -0.08 0.06 0.14 -0.04 1.64 1.71 2kmgA4 LEU 98 HB3 -0.26 0.01 -0.03 -0.04 1.64 1.31 2kmgA4 LEU 98 HG -0.17 0.09 0.07 -0.04 1.64 1.60 2kmgA4 LEU 98 HD13 -0.23 -0.02 -0.17 -0.04 0.93 0.48 2kmgA4 LEU 98 HD23 -0.75 -0.03 0.02 -0.04 0.89 0.08 2kmgA4 PHE 99 H 0.06 0.39 -0.27 -0.55 8.34 7.97 2kmgA4 PHE 99 HA -0.38 0.04 0.39 -0.75 4.62 3.92 2kmgA4 PHE 99 HB2 -0.62 0.20 0.15 -0.04 3.15 2.85 2kmgA4 PHE 99 HB3 -2.13 -0.04 -0.00 -0.04 3.06 0.85 2kmgA4 PHE 99 HD2 -0.77 0.16 0.12 -0.04 7.28 6.75 2kmgA4 PHE 99 HE2 -0.20 -0.00 0.03 -0.04 7.38 7.17 2kmgA4 PHE 99 HZ -0.12 0.12 0.07 -0.04 7.32 7.35 2kmgA4 ALA 100 H -0.02 0.28 -0.53 -0.55 8.40 7.58 2kmgA4 ALA 100 HA 0.29 0.04 0.44 -0.75 4.34 4.36 2kmgA4 ALA 100 HB3 0.17 0.06 -0.08 -0.04 1.41 1.52 2kmgA4 LEU 101 H 0.05 0.58 -0.11 -0.55 8.37 8.34 2kmgA4 LEU 101 HA 0.20 -0.03 0.38 -0.75 4.35 4.15 2kmgA4 LEU 101 HB2 0.23 0.24 0.20 -0.04 1.64 2.26 2kmgA4 LEU 101 HB3 0.17 -0.06 0.00 -0.04 1.64 1.72 2kmgA4 LEU 101 HG 0.00 0.26 -0.01 -0.04 1.64 1.85 2kmgA4 LEU 101 HD13 -0.02 -0.03 -0.13 -0.04 0.93 0.71 2kmgA4 LEU 101 HD23 0.03 -0.00 -0.03 -0.04 0.89 0.84 2kmgA4 GLY 102 H -0.01 0.43 -0.24 -0.55 8.43 8.07 2kmgA4 GLY 102 HA2 -0.10 0.04 0.44 -0.51 4.01 3.88 2kmgA4 GLY 102 HA3 -0.16 0.09 0.28 -0.51 4.01 3.71 2kmgA4 GLN 103 H 0.06 0.36 -0.23 -0.55 8.47 8.12 2kmgA4 GLN 103 HA 0.12 0.07 0.46 -0.75 4.36 4.26 2kmgA4 GLN 103 HB2 0.40 0.09 0.13 -0.04 2.15 2.74 2kmgA4 GLN 103 HB3 0.31 0.03 0.19 -0.04 2.02 2.52 2kmgA4 GLN 103 HG2 0.18 -0.03 -0.17 -0.04 2.40 2.35 2kmgA4 GLN 103 HG3 0.22 -0.01 0.02 -0.04 2.39 2.58 2kmgA4 GLN 103 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.90 2kmgA4 GLN 103 HE22 0.52 0.00 -0.01 -0.04 7.69 8.17 2kmgA4 LEU 104 H 0.15 0.68 0.02 -0.55 8.37 8.68 2kmgA4 LEU 104 HA 0.09 0.03 0.42 -0.75 4.35 4.14 2kmgA4 LEU 104 HB2 0.20 0.16 0.15 -0.04 1.64 2.12 2kmgA4 LEU 104 HB3 0.14 0.03 0.01 -0.04 1.64 1.78 2kmgA4 LEU 104 HG 0.16 -0.06 -0.07 -0.04 1.64 1.63 2kmgA4 LEU 104 HD13 -0.03 -0.03 -0.05 -0.04 0.93 0.78 2kmgA4 LEU 104 HD23 0.11 0.01 0.02 -0.04 0.89 0.98 2kmgA4 ALA 105 H 0.06 0.44 -0.30 -0.55 8.40 8.05 2kmgA4 ALA 105 HA 0.00 -0.03 0.43 -0.75 4.34 3.98 2kmgA4 ALA 105 HB3 -0.00 0.06 0.09 -0.04 1.41 1.52 2kmgA4 ALA 106 H 0.02 0.35 -0.39 -0.55 8.40 7.84 2kmgA4 ALA 106 HA -0.00 0.08 0.58 -0.75 4.34 4.25 2kmgA4 ALA 106 HB3 0.01 -0.00 0.11 -0.04 1.41 1.49 2kmgA4 GLU 107 H 0.03 0.21 -0.46 -0.55 8.60 7.84 2kmgA4 GLU 107 HA 0.03 0.05 0.54 -0.75 4.29 4.15 2kmgA4 GLU 107 HB2 0.06 0.08 0.08 -0.04 2.09 2.26 2kmgA4 GLU 107 HB3 0.04 0.09 0.18 -0.04 1.99 2.25 2kmgA4 GLU 107 HG2 0.02 -0.05 -0.15 -0.04 2.34 2.12 2kmgA4 GLU 107 HG3 0.03 -0.03 0.06 -0.04 2.34 2.37 2kmgA4 ILE 108 H 0.01 0.37 -0.23 -0.55 8.25 7.85 2kmgA4 ILE 108 HA -0.00 0.08 0.70 -0.75 4.18 4.21 2kmgA4 ILE 108 HB -0.02 -0.13 -0.07 -0.04 1.89 1.62 2kmgA4 ILE 108 HG12 -0.01 0.39 0.17 -0.04 1.49 2.00 2kmgA4 ILE 108 HG13 -0.01 0.04 0.17 -0.04 1.21 1.36 2kmgA4 ILE 108 HG23 -0.01 -0.00 -0.05 -0.04 0.93 0.82 2kmgA4 ILE 108 HD13 -0.04 -0.06 -0.21 -0.04 0.88 0.52 2kmgA4 ALA 109 H -0.00 0.23 0.08 -0.55 8.40 8.16 2kmgA4 ALA 109 HA -0.00 0.15 0.46 -0.75 4.34 4.20 2kmgA4 ALA 109 HB3 -0.00 0.01 0.15 -0.04 1.41 1.52 2kmgA4 ASP 110 H -0.01 0.54 0.38 -0.55 8.40 8.76 2kmgA4 ASP 110 HA -0.01 0.18 0.65 -0.75 4.63 4.71 2kmgA4 ASP 110 HB2 -0.01 -0.03 -0.03 -0.04 2.71 2.60 2kmgA4 ASP 110 HB3 -0.01 -0.33 0.24 -0.04 2.70 2.56 2kmgA4 THR 111 H -0.01 0.03 0.22 -0.55 8.28 7.97 2kmgA4 THR 111 HA -0.01 0.31 0.87 -0.75 4.39 4.80 2kmgA4 THR 111 HB -0.01 0.07 -0.07 -0.04 4.32 4.27 2kmgA4 THR 111 HG23 -0.01 -0.00 -0.06 -0.04 1.22 1.11 2kmgA4 ASP 112 H -0.01 -0.13 0.18 -0.55 8.40 7.89 2kmgA4 ASP 112 HA -0.01 0.33 0.95 -0.75 4.63 5.14 2kmgA4 ASP 112 HB2 -0.01 0.09 0.04 -0.04 2.71 2.79 2kmgA4 ASP 112 HB3 -0.01 0.09 0.05 -0.04 2.70 2.79 2kmgA4 ALA 113 H -0.02 0.10 0.18 -0.55 8.40 8.11 2kmgA4 ALA 113 HA -0.03 0.16 0.62 -0.75 4.34 4.34 2kmgA4 ALA 113 HB3 -0.04 0.05 0.10 -0.04 1.41 1.48 2kmgA4 ALA 114 H -0.02 -0.08 -0.32 -0.55 8.40 7.43 2kmgA4 ALA 114 HA -0.02 0.22 0.58 -0.75 4.34 4.37 2kmgA4 ALA 114 HB3 -0.01 0.09 0.05 -0.04 1.41 1.49 2kmgA4 ASP 115 H -0.02 0.02 -0.71 -0.55 8.40 7.14 2kmgA4 ASP 115 HA -0.02 0.22 0.82 -0.75 4.63 4.90 2kmgA4 ASP 115 HB2 -0.02 0.11 -0.07 -0.04 2.71 2.69 2kmgA4 ASP 115 HB3 -0.03 -0.01 0.07 -0.04 2.70 2.69 2kmgA4 ALA 116 H -0.01 -0.00 -0.15 -0.55 8.40 7.69 2kmgA4 ALA 116 HA 0.01 0.15 0.63 -0.75 4.34 4.38 2kmgA4 ALA 116 HB3 0.00 0.05 0.16 -0.04 1.41 1.58 2kmgA4 LEU 117 H -0.00 0.31 0.04 -0.55 8.37 8.18 2kmgA4 LEU 117 HA 0.14 0.15 0.51 -0.75 4.35 4.41 2kmgA4 LEU 117 HB2 0.14 0.00 0.13 -0.04 1.64 1.87 2kmgA4 LEU 117 HB3 -0.09 0.04 0.15 -0.04 1.64 1.70 2kmgA4 LEU 117 HG -0.03 0.00 -0.05 -0.04 1.64 1.52 2kmgA4 LEU 117 HD13 -0.00 0.07 -0.03 -0.04 0.93 0.92 2kmgA4 LEU 117 HD23 0.15 0.02 -0.29 -0.04 0.89 0.73 2kmgA4 ILE 118 H 0.01 0.05 -0.78 -0.55 8.25 6.99 2kmgA4 ILE 118 HA 0.05 0.08 0.30 -0.75 4.18 3.86 2kmgA4 ILE 118 HB -0.02 0.15 -0.05 -0.04 1.89 1.93 2kmgA4 ILE 118 HG12 -0.01 0.02 -0.07 -0.04 1.49 1.40 2kmgA4 ILE 118 HG13 -0.02 0.07 0.09 -0.04 1.21 1.31 2kmgA4 ILE 118 HG23 0.04 -0.01 -0.17 -0.04 0.93 0.75 2kmgA4 ILE 118 HD13 -0.06 -0.01 -0.02 -0.04 0.88 0.76 2kmgA4 ASP 119 H -0.05 0.34 -0.46 -0.55 8.40 7.69 2kmgA4 ASP 119 HA -0.44 0.01 0.32 -0.75 4.63 3.77 2kmgA4 ASP 119 HB2 -0.05 0.32 0.16 -0.04 2.71 3.11 2kmgA4 ASP 119 HB3 -0.38 0.01 -0.09 -0.04 2.70 2.20 2kmgA4 ARG 120 H 0.02 0.30 -0.37 -0.55 8.46 7.85 2kmgA4 ARG 120 HA 0.24 -0.04 0.32 -0.75 4.34 4.10 2kmgA4 ARG 120 HB2 0.13 0.26 0.14 -0.04 1.90 2.38 2kmgA4 ARG 120 HB3 -0.06 0.02 -0.02 -0.04 1.80 1.70 2kmgA4 ARG 120 HG2 0.26 -0.02 0.05 -0.04 1.67 1.92 2kmgA4 ARG 120 HG3 0.38 0.09 0.20 -0.04 1.67 2.30 2kmgA4 ARG 120 HD2 0.25 -0.17 0.05 -0.04 3.22 3.31 2kmgA4 ARG 120 HD3 0.28 -0.03 0.18 -0.04 3.22 3.60 2kmgA4 TYR 121 H 0.11 0.36 -0.37 -0.55 8.29 7.84 2kmgA4 TYR 121 HA -0.06 0.01 0.43 -0.75 4.56 4.18 2kmgA4 TYR 121 HB2 -0.06 -0.01 0.09 -0.04 3.06 3.04 2kmgA4 TYR 121 HB3 -0.06 0.16 0.15 -0.04 2.98 3.19 2kmgA4 TYR 121 HD2 -0.28 0.03 -0.18 -0.04 7.15 6.68 2kmgA4 TYR 121 HE2 -0.29 0.02 -0.12 -0.04 6.85 6.42 2kmgA4 HIS 122 H 0.23 0.43 -0.04 -0.55 8.41 8.49 2kmgA4 HIS 122 HA 0.10 0.02 0.35 -0.75 4.63 4.34 2kmgA4 HIS 122 HB2 -0.26 0.11 0.10 -0.04 3.26 3.17 2kmgA4 HIS 122 HB3 -0.00 -0.03 0.00 -0.04 3.20 3.13 2kmgA4 HIS 122 HD2 -0.05 0.30 -0.02 -0.04 6.97 7.14 2kmgA4 HIS 122 HE1 -0.03 -0.00 -0.03 -0.04 7.75 7.65 2kmgA4 PHE 123 H -0.10 0.54 -0.40 -0.55 8.34 7.82 2kmgA4 PHE 123 HA 0.09 0.04 0.39 -0.75 4.62 4.38 2kmgA4 PHE 123 HB2 0.08 0.12 0.09 -0.04 3.15 3.41 2kmgA4 PHE 123 HB3 0.08 -0.27 -0.15 -0.04 3.06 2.68 2kmgA4 PHE 123 HD2 0.12 -0.07 -0.47 -0.04 7.28 6.82 2kmgA4 PHE 123 HE2 0.09 -0.02 -0.10 -0.04 7.38 7.31 2kmgA4 PHE 123 HZ 0.06 -0.04 -0.02 -0.04 7.32 7.28 2kmgA4 LEU 124 H 0.11 0.71 0.03 -0.55 8.37 8.67 2kmgA4 LEU 124 HA 0.06 -0.08 0.39 -0.75 4.35 3.96 2kmgA4 LEU 124 HB2 -0.02 0.28 0.12 -0.04 1.64 1.97 2kmgA4 LEU 124 HB3 -0.13 0.11 0.18 -0.04 1.64 1.77 2kmgA4 LEU 124 HG -0.13 -0.02 -0.30 -0.04 1.64 1.14 2kmgA4 LEU 124 HD13 -0.23 -0.04 -0.04 -0.04 0.93 0.57 2kmgA4 LEU 124 HD23 -0.06 0.00 -0.00 -0.04 0.89 0.78 2kmgA4 ARG 125 H -0.16 0.76 -0.08 -0.55 8.46 8.43 2kmgA4 ARG 125 HA -0.17 -0.03 0.31 -0.75 4.34 3.70 2kmgA4 ARG 125 HB2 -0.43 0.08 0.05 -0.04 1.90 1.56 2kmgA4 ARG 125 HB3 -0.08 0.10 0.03 -0.04 1.80 1.81 2kmgA4 ARG 125 HG2 -0.05 -0.02 -0.20 -0.04 1.67 1.36 2kmgA4 ARG 125 HG3 -0.13 -0.03 -0.01 -0.04 1.67 1.46 2kmgA4 ARG 125 HD2 0.08 0.01 -0.07 -0.04 3.22 3.20 2kmgA4 ARG 125 HD3 -0.02 0.01 -0.07 -0.04 3.22 3.09 2kmgA4 GLY 126 H 0.06 0.39 -0.56 -0.55 8.43 7.77 2kmgA4 GLY 126 HA2 0.01 0.06 0.46 -0.51 4.01 4.03 2kmgA4 GLY 126 HA3 0.07 0.08 0.28 -0.51 4.01 3.93 2kmgA4 PHE 127 H 0.16 0.42 -0.17 -0.55 8.34 8.20 2kmgA4 PHE 127 HA -0.05 0.08 0.51 -0.75 4.62 4.41 2kmgA4 PHE 127 HB2 -0.03 -0.06 0.00 -0.04 3.15 3.02 2kmgA4 PHE 127 HB3 -0.09 0.16 0.15 -0.04 3.06 3.24 2kmgA4 PHE 127 HD2 -0.15 0.18 -0.16 -0.04 7.28 7.11 2kmgA4 PHE 127 HE2 -0.06 0.01 0.02 -0.04 7.38 7.31 2kmgA4 PHE 127 HZ -0.09 0.02 -0.04 -0.04 7.32 7.17 2kmgA4 ALA 128 H 0.04 0.59 -0.17 -0.55 8.40 8.31 2kmgA4 ALA 128 HA 0.00 -0.03 0.37 -0.75 4.34 3.92 2kmgA4 ALA 128 HB3 -0.04 0.04 0.02 -0.04 1.41 1.39 2kmgA4 ALA 129 H -0.09 0.27 -0.82 -0.55 8.40 7.21 2kmgA4 ALA 129 HA -0.08 0.05 0.52 -0.75 4.34 4.07 2kmgA4 ALA 129 HB3 -0.07 0.06 0.07 -0.04 1.41 1.43 2kmgA4 GLY 130 H -0.26 0.37 -0.22 -0.55 8.43 7.78 2kmgA4 GLY 130 HA2 -0.16 0.10 0.57 -0.51 4.01 4.02 2kmgA4 GLY 130 HA3 -0.30 -0.01 0.37 -0.51 4.01 3.57 2kmgA4 HIS 131 H -0.18 0.16 -0.59 -0.55 8.41 7.26 2kmgA4 HIS 131 HA -0.18 0.14 0.59 -0.75 4.63 4.43 2kmgA4 HIS 131 HB2 -0.19 0.27 0.11 -0.04 3.26 3.41 2kmgA4 HIS 131 HB3 -0.11 -0.26 -0.02 -0.04 3.20 2.77 2kmgA4 HIS 131 HD2 -0.46 0.03 -0.10 -0.04 6.97 6.39 2kmgA4 HIS 131 HE1 -0.00 -0.03 -0.05 -0.04 7.75 7.62 2kmgA4 PRO 132 HA -0.01 0.19 0.43 -0.51 4.44 4.54 2kmgA4 PRO 132 HB2 0.02 0.02 0.03 -0.04 2.28 2.30 2kmgA4 PRO 132 HB3 0.00 0.09 0.15 -0.04 2.02 2.23 2kmgA4 PRO 132 HG2 0.06 -0.05 0.09 -0.04 2.03 2.09 2kmgA4 PRO 132 HG3 0.04 0.07 0.11 -0.04 2.03 2.21 2kmgA4 PRO 132 HD2 0.24 0.01 0.25 -0.04 3.68 4.14 2kmgA4 PRO 132 HD3 -0.01 0.26 0.25 -0.04 3.65 4.11 2kmgA4 GLU 133 H 0.04 0.10 -0.30 -0.55 8.60 7.90 2kmgA4 GLU 133 HA 0.02 0.24 0.80 -0.75 4.29 4.59 2kmgA4 GLU 133 HB2 -0.02 -0.02 0.06 -0.04 2.09 2.07 2kmgA4 GLU 133 HB3 0.01 -0.02 0.18 -0.04 1.99 2.12 2kmgA4 GLU 133 HG2 0.02 -0.03 0.05 -0.04 2.34 2.33 2kmgA4 GLU 133 HG3 0.03 0.11 -0.01 -0.04 2.34 2.42 2kmgA4 ALA 134 H 0.02 0.47 -0.55 -0.55 8.40 7.79 2kmgA4 ALA 134 HA 0.01 0.08 0.40 -0.75 4.34 4.09 2kmgA4 ALA 134 HB3 -0.03 0.05 0.12 -0.04 1.41 1.51 2kmgA4 ALA 135 H 0.04 0.18 -0.34 -0.55 8.40 7.74 2kmgA4 ALA 135 HA 0.40 0.07 0.35 -0.75 4.34 4.41 2kmgA4 ALA 135 HB3 0.07 0.02 0.04 -0.04 1.41 1.50 2kmgA4 ALA 136 H 0.00 0.22 -0.19 -0.55 8.40 7.89 2kmgA4 ALA 136 HA -0.33 0.08 0.46 -0.75 4.34 3.79 2kmgA4 ALA 136 HB3 0.04 0.01 0.07 -0.04 1.41 1.49 2kmgA4 ILE 137 H -0.01 0.48 -0.09 -0.55 8.25 8.07 2kmgA4 ILE 137 HA -0.03 0.08 0.44 -0.75 4.18 3.92 2kmgA4 ILE 137 HB 0.00 0.12 0.15 -0.04 1.89 2.12 2kmgA4 ILE 137 HG12 -0.06 0.24 0.11 -0.04 1.49 1.74 2kmgA4 ILE 137 HG13 -0.04 0.05 -0.04 -0.04 1.21 1.14 2kmgA4 ILE 137 HG23 -0.04 -0.02 -0.14 -0.04 0.93 0.68 2kmgA4 ILE 137 HD13 -0.15 -0.03 -0.04 -0.04 0.88 0.62 2kmgA4 TYR 138 H 0.15 0.72 0.02 -0.55 8.29 8.63 2kmgA4 TYR 138 HA -0.08 0.04 0.37 -0.75 4.56 4.14 2kmgA4 TYR 138 HB2 -0.07 -0.02 0.03 -0.04 3.06 2.97 2kmgA4 TYR 138 HB3 -0.07 0.08 0.07 -0.04 2.98 3.02 2kmgA4 TYR 138 HD2 -0.07 0.07 -0.01 -0.04 7.15 7.10 2kmgA4 TYR 138 HE2 -0.07 -0.06 0.01 -0.04 6.85 6.69 2kmgA4 ARG 139 H -0.71 0.37 -0.32 -0.55 8.46 7.25 2kmgA4 ARG 139 HA -0.68 0.03 0.48 -0.75 4.34 3.41 2kmgA4 ARG 139 HB2 -0.60 -0.04 0.05 -0.04 1.90 1.26 2kmgA4 ARG 139 HB3 -0.98 0.05 0.13 -0.04 1.80 0.95 2kmgA4 ARG 139 HG2 -0.59 0.06 0.28 -0.04 1.67 1.37 2kmgA4 ARG 139 HG3 -0.92 0.03 -0.14 -0.04 1.67 0.60 2kmgA4 ARG 139 HD2 -1.26 -0.09 -0.04 -0.04 3.22 1.79 2kmgA4 ARG 139 HD3 -1.36 -0.04 -0.06 -0.04 3.22 1.73 2kmgA4 ALA 140 H -0.26 0.37 -0.34 -0.55 8.40 7.62 2kmgA4 ALA 140 HA -0.00 -0.01 0.42 -0.75 4.34 4.00 2kmgA4 ALA 140 HB3 0.03 0.04 0.13 -0.04 1.41 1.56 2kmgA4 ILE 141 H -0.04 0.30 -0.36 -0.55 8.25 7.59 2kmgA4 ILE 141 HA 0.36 0.09 0.66 -0.75 4.18 4.53 2kmgA4 ILE 141 HB -0.22 -0.05 0.05 -0.04 1.89 1.63 2kmgA4 ILE 141 HG12 -0.03 0.08 0.16 -0.04 1.49 1.65 2kmgA4 ILE 141 HG13 -0.04 0.12 -0.21 -0.04 1.21 1.04 2kmgA4 ILE 141 HG23 0.05 0.02 -0.02 -0.04 0.93 0.94 2kmgA4 ILE 141 HD13 -0.07 -0.05 -0.07 -0.04 0.88 0.65 2kmgA4 ASP 142 H -0.09 0.13 -0.47 -0.55 8.40 7.43 2kmgA4 ASP 142 HA -0.04 0.10 0.47 -0.75 4.63 4.41 2kmgA4 ASP 142 HB2 -0.02 0.03 0.03 -0.04 2.71 2.70 2kmgA4 ASP 142 HB3 -0.17 0.01 0.14 -0.04 2.70 2.63