============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. TRP 2 1.040 7.461 9.804 1.175 -99.200 -91.000 TRP6 2 1.020 5.402 8.638 0.784 -99.200 -91.000 PHE 13 1.000 13.039 19.425 -11.035 -99.200 -91.000 TYR 26 0.840 8.384 -13.162 6.584 -99.200 -91.000 HIS 34 0.900 6.875 -1.995 11.578 -99.200 -91.000 PHE 35 1.000 13.047 3.290 5.181 -99.200 -91.000 HIS 47 0.900 -5.794 3.050 -3.890 -99.200 -91.000 TRP 58 1.040 10.224 6.334 -2.691 -99.200 -91.000 TRP6 58 1.020 10.549 4.796 -0.883 -99.200 -91.000 TYR 60 0.840 12.778 -0.698 -10.796 -99.200 -91.000 HIS 61 0.900 12.368 5.196 -9.498 -99.200 -91.000 TYR 65 0.840 13.515 -5.191 -2.076 -99.200 -91.000 PHE 66 1.000 12.115 -9.107 -7.712 -99.200 -91.000 TRP 69 1.040 6.369 -6.532 -3.444 -99.200 -91.000 TRP6 69 1.020 5.590 -5.185 -1.623 -99.200 -91.000 TYR 72 0.840 -3.306 -4.640 -2.444 -99.200 -91.000 TYR 80 0.840 -9.768 -9.104 4.475 -99.200 -91.000 PHE 84 1.000 2.996 -13.567 7.620 -99.200 -91.000 TRP 86 1.040 1.839 -4.208 1.859 -99.200 -91.000 TRP6 86 1.020 3.483 -2.517 2.317 -99.200 -91.000 TYR 88 0.840 1.554 -0.968 4.568 -99.200 -91.000 TRP 113 1.040 -2.572 1.817 1.194 -99.200 -91.000 TRP6 113 1.020 -2.323 3.581 -0.410 -99.200 -91.000 PHE 115 1.000 2.096 0.262 9.985 -99.200 -91.000 PHE 121 1.000 3.932 -10.358 15.422 -99.200 -91.000 HIS 122 0.900 -1.964 -11.517 13.053 -99.200 -91.000 HIS 123 0.900 -1.699 -17.767 7.836 -99.200 -91.000 HIS 129 0.900 -9.424 -16.477 -1.565 -99.200 -91.000 TYR 132 0.840 -3.597 -15.824 -7.438 -99.200 -91.000 PHE 133 1.000 -1.507 -16.587 -0.359 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nefA4 ALA 56 H 0.31 -0.08 0.12 -0.55 8.40 8.21 2nefA4 ALA 56 HA -0.01 -0.05 0.07 -0.75 4.34 3.61 2nefA4 ALA 56 HB3 0.07 0.02 0.00 -0.04 1.41 1.47 2nefA4 TRP 57 H 0.45 0.03 0.04 -0.55 7.97 7.94 2nefA4 TRP 57 HA 0.05 0.11 0.38 -0.75 4.62 4.40 2nefA4 TRP 57 HB2 -0.35 0.02 0.03 -0.04 3.23 2.88 2nefA4 TRP 57 HB3 -0.13 0.00 0.07 -0.04 3.23 3.13 2nefA4 TRP 57 HD1 -0.11 -0.14 0.12 -0.04 7.22 7.04 2nefA4 TRP 57 HE1 -0.15 0.44 0.28 -0.04 10.20 10.73 2nefA4 TRP 57 HE3 -0.32 -0.01 -0.17 -0.04 7.59 7.05 2nefA4 TRP 57 HZ2 -0.15 -0.01 -0.13 -0.04 7.44 7.12 2nefA4 TRP 57 HZ3 -0.18 -0.04 -0.09 -0.04 7.13 6.77 2nefA4 TRP 57 HH2 -0.16 -0.04 -0.12 -0.04 7.19 6.83 2nefA4 LEU 58 H -1.03 -0.02 -0.30 -0.55 8.37 6.48 2nefA4 LEU 58 HA -0.81 0.12 0.51 -0.75 4.35 3.41 2nefA4 LEU 58 HB2 -1.56 0.03 0.03 -0.04 1.64 0.10 2nefA4 LEU 58 HB3 -0.67 -0.10 0.12 -0.04 1.64 0.94 2nefA4 LEU 58 HG -0.32 0.04 -0.21 -0.04 1.64 1.10 2nefA4 LEU 58 HD13 -0.41 0.00 -0.04 -0.04 0.93 0.45 2nefA4 LEU 58 HD23 -0.29 0.00 -0.02 -0.04 0.89 0.54 2nefA4 GLU 59 H -0.29 0.02 -0.08 -0.55 8.60 7.70 2nefA4 GLU 59 HA -0.11 0.09 0.49 -0.75 4.29 4.02 2nefA4 GLU 59 HB2 -0.09 -0.06 0.16 -0.04 2.09 2.06 2nefA4 GLU 59 HB3 -0.06 0.10 0.05 -0.04 1.99 2.04 2nefA4 GLU 59 HG2 -0.10 0.04 -0.01 -0.04 2.34 2.23 2nefA4 GLU 59 HG3 -0.16 -0.10 0.04 -0.04 2.34 2.07 2nefA4 ALA 60 H -0.04 0.29 0.11 -0.55 8.40 8.21 2nefA4 ALA 60 HA 0.05 0.19 0.34 -0.75 4.34 4.16 2nefA4 ALA 60 HB3 0.07 -0.01 -0.06 -0.04 1.41 1.37 2nefA4 GLN 61 H 0.09 0.13 0.11 -0.55 8.47 8.26 2nefA4 GLN 61 HA 0.03 0.08 0.32 -0.75 4.36 4.04 2nefA4 GLN 61 HB2 0.17 -0.07 0.01 -0.04 2.15 2.22 2nefA4 GLN 61 HB3 0.02 0.01 0.11 -0.04 2.02 2.12 2nefA4 GLN 61 HG2 0.05 -0.02 0.13 -0.04 2.40 2.52 2nefA4 GLN 61 HG3 -0.07 0.01 0.04 -0.04 2.39 2.33 2nefA4 GLN 61 HE21 0.01 0.00 0.01 -0.04 6.97 6.96 2nefA4 GLN 61 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.65 2nefA4 GLU 62 H 0.09 -0.16 -1.27 -0.55 8.60 6.70 2nefA4 GLU 62 HA 0.06 0.20 0.77 -0.75 4.29 4.57 2nefA4 GLU 62 HB2 0.07 0.07 0.11 -0.04 2.09 2.31 2nefA4 GLU 62 HB3 0.05 -0.13 0.21 -0.04 1.99 2.08 2nefA4 GLU 62 HG2 0.24 -0.10 -0.49 -0.04 2.34 1.95 2nefA4 GLU 62 HG3 0.12 -0.03 -0.03 -0.04 2.34 2.36 2nefA4 GLU 63 H 0.03 -0.09 0.15 -0.55 8.60 8.14 2nefA4 GLU 63 HA 0.00 0.17 0.55 -0.75 4.29 4.26 2nefA4 GLU 63 HB2 0.00 0.00 -0.02 -0.04 2.09 2.03 2nefA4 GLU 63 HB3 0.00 0.17 -0.05 -0.04 1.99 2.08 2nefA4 GLU 63 HG2 0.02 -0.05 -0.22 -0.04 2.34 2.05 2nefA4 GLU 63 HG3 0.01 -0.13 0.07 -0.04 2.34 2.24 2nefA4 GLU 64 H 0.01 -0.01 0.18 -0.55 8.60 8.24 2nefA4 GLU 64 HA 0.01 0.09 0.45 -0.75 4.29 4.08 2nefA4 GLU 64 HB2 0.00 -0.09 0.18 -0.04 2.09 2.14 2nefA4 GLU 64 HB3 0.00 0.05 0.03 -0.04 1.99 2.03 2nefA4 GLU 64 HG2 0.00 0.05 0.06 -0.04 2.34 2.41 2nefA4 GLU 64 HG3 0.01 -0.06 0.11 -0.04 2.34 2.36 2nefA4 GLU 65 H 0.01 0.05 0.01 -0.55 8.60 8.12 2nefA4 GLU 65 HA 0.04 0.21 0.43 -0.75 4.29 4.21 2nefA4 GLU 65 HB2 0.03 -0.10 0.10 -0.04 2.09 2.08 2nefA4 GLU 65 HB3 0.02 0.16 -0.14 -0.04 1.99 1.99 2nefA4 GLU 65 HG2 -0.01 -0.12 -0.23 -0.04 2.34 1.94 2nefA4 GLU 65 HG3 -0.02 0.00 -0.46 -0.04 2.34 1.82 2nefA4 VAL 66 H 0.06 0.20 0.04 -0.55 8.24 7.99 2nefA4 VAL 66 HA 0.11 0.09 0.54 -0.75 4.13 4.12 2nefA4 VAL 66 HB 0.10 0.04 0.16 -0.04 2.12 2.38 2nefA4 VAL 66 HG13 0.18 -0.02 -0.16 -0.04 0.97 0.93 2nefA4 VAL 66 HG23 0.14 0.03 0.03 -0.04 0.95 1.10 2nefA4 GLY 67 H 0.02 0.33 0.12 -0.55 8.43 8.35 2nefA4 GLY 67 HA2 -0.29 0.06 0.28 -0.51 4.01 3.54 2nefA4 GLY 67 HA3 -0.54 -0.00 0.29 -0.51 4.01 3.25 2nefA4 PHE 68 H 0.06 -0.12 -1.39 -0.55 8.34 6.33 2nefA4 PHE 68 HA 0.03 0.18 0.60 -0.75 4.62 4.68 2nefA4 PHE 68 HB2 0.05 -0.08 0.05 -0.04 3.15 3.14 2nefA4 PHE 68 HB3 0.04 0.02 0.03 -0.04 3.06 3.10 2nefA4 PHE 68 HD2 0.03 -0.06 -0.11 -0.04 7.28 7.11 2nefA4 PHE 68 HE2 0.02 -0.03 -0.06 -0.04 7.38 7.26 2nefA4 PHE 68 HZ 0.02 -0.02 -0.04 -0.04 7.32 7.24 2nefA4 PRO 69 HA 0.13 0.01 0.59 -0.51 4.44 4.66 2nefA4 PRO 69 HB2 0.04 0.11 0.03 -0.04 2.28 2.42 2nefA4 PRO 69 HB3 0.08 -0.03 0.10 -0.04 2.02 2.13 2nefA4 PRO 69 HG2 0.02 0.02 0.11 -0.04 2.03 2.14 2nefA4 PRO 69 HG3 0.01 0.01 0.06 -0.04 2.03 2.07 2nefA4 PRO 69 HD2 0.01 0.09 0.06 -0.04 3.68 3.81 2nefA4 PRO 69 HD3 -0.04 0.24 -0.09 -0.04 3.65 3.71 2nefA4 VAL 70 H 0.08 0.09 0.16 -0.55 8.24 8.02 2nefA4 VAL 70 HA 0.03 0.10 0.52 -0.75 4.13 4.02 2nefA4 VAL 70 HB 0.01 -0.01 0.10 -0.04 2.12 2.17 2nefA4 VAL 70 HG13 0.07 0.01 -0.01 -0.04 0.97 1.00 2nefA4 VAL 70 HG23 0.02 -0.00 -0.12 -0.04 0.95 0.81 2nefA4 THR 71 H -0.02 0.09 0.12 -0.55 8.28 7.91 2nefA4 THR 71 HA -0.07 0.17 0.58 -0.75 4.39 4.32 2nefA4 THR 71 HB -0.03 0.03 -0.04 -0.04 4.32 4.25 2nefA4 THR 71 HG23 -0.01 -0.00 -0.00 -0.04 1.22 1.16 2nefA4 PRO 72 HA -0.13 0.12 0.46 -0.51 4.44 4.39 2nefA4 PRO 72 HB2 0.11 0.05 -0.03 -0.04 2.28 2.36 2nefA4 PRO 72 HB3 -0.59 -0.02 0.04 -0.04 2.02 1.41 2nefA4 PRO 72 HG2 0.07 0.01 0.14 -0.04 2.03 2.21 2nefA4 PRO 72 HG3 -0.27 0.00 0.07 -0.04 2.03 1.79 2nefA4 PRO 72 HD2 -0.08 0.03 0.16 -0.04 3.68 3.75 2nefA4 PRO 72 HD3 -0.26 0.35 0.26 -0.04 3.65 3.96 2nefA4 GLN 73 H -0.08 0.31 0.08 -0.55 8.47 8.23 2nefA4 GLN 73 HA -0.06 0.14 0.82 -0.75 4.36 4.51 2nefA4 GLN 73 HB2 -0.05 -0.00 0.14 -0.04 2.15 2.20 2nefA4 GLN 73 HB3 -0.04 -0.03 0.01 -0.04 2.02 1.92 2nefA4 GLN 73 HG2 -0.01 0.07 -0.21 -0.04 2.40 2.20 2nefA4 GLN 73 HG3 -0.03 -0.08 -0.70 -0.04 2.39 1.54 2nefA4 GLN 73 HE21 -0.01 0.02 -0.05 -0.04 6.97 6.88 2nefA4 GLN 73 HE22 -0.01 -0.04 -0.04 -0.04 7.69 7.56 2nefA4 VAL 74 H -0.16 0.24 -0.01 -0.55 8.24 7.76 2nefA4 VAL 74 HA -0.12 0.14 0.80 -0.75 4.13 4.19 2nefA4 VAL 74 HB -0.23 0.10 -0.13 -0.04 2.12 1.81 2nefA4 VAL 74 HG13 -0.16 0.05 -0.17 -0.04 0.97 0.65 2nefA4 VAL 74 HG23 -0.32 -0.05 -0.38 -0.04 0.95 0.16 2nefA4 PRO 75 HA -0.08 -0.02 0.39 -0.51 4.44 4.22 2nefA4 PRO 75 HB2 -0.09 0.03 -0.05 -0.04 2.28 2.12 2nefA4 PRO 75 HB3 -0.07 -0.01 0.08 -0.04 2.02 1.97 2nefA4 PRO 75 HG2 -0.14 0.04 0.12 -0.04 2.03 2.01 2nefA4 PRO 75 HG3 -0.09 0.00 0.08 -0.04 2.03 1.98 2nefA4 PRO 75 HD2 -0.14 0.14 0.22 -0.04 3.68 3.86 2nefA4 PRO 75 HD3 -0.09 0.11 0.15 -0.04 3.65 3.78 2nefA4 LEU 76 H -0.06 0.05 0.20 -0.55 8.37 8.01 2nefA4 LEU 76 HA -0.17 0.25 0.47 -0.75 4.35 4.14 2nefA4 LEU 76 HB2 0.06 -0.10 0.22 -0.04 1.64 1.78 2nefA4 LEU 76 HB3 0.23 -0.02 0.08 -0.04 1.64 1.89 2nefA4 LEU 76 HG -0.01 0.01 0.17 -0.04 1.64 1.77 2nefA4 LEU 76 HD13 0.11 -0.03 0.05 -0.04 0.93 1.02 2nefA4 LEU 76 HD23 0.05 0.01 0.06 -0.04 0.89 0.97 2nefA4 ARG 77 H -0.37 0.34 0.25 -0.55 8.46 8.14 2nefA4 ARG 77 HA -0.08 0.07 0.53 -0.75 4.34 4.11 2nefA4 ARG 77 HB2 -0.58 0.06 0.07 -0.04 1.90 1.41 2nefA4 ARG 77 HB3 -0.14 -0.04 -0.03 -0.04 1.80 1.55 2nefA4 ARG 77 HG2 -0.11 -0.05 0.02 -0.04 1.67 1.49 2nefA4 ARG 77 HG3 -0.20 0.17 -0.01 -0.04 1.67 1.59 2nefA4 ARG 77 HD2 -0.25 -0.04 0.02 -0.04 3.22 2.91 2nefA4 ARG 77 HD3 -0.11 -0.07 0.02 -0.04 3.22 3.02 2nefA4 PRO 78 HA 0.24 0.07 0.44 -0.51 4.44 4.68 2nefA4 PRO 78 HB2 0.07 -0.01 -0.07 -0.04 2.28 2.23 2nefA4 PRO 78 HB3 0.11 0.06 0.07 -0.04 2.02 2.21 2nefA4 PRO 78 HG2 0.03 -0.05 0.11 -0.04 2.03 2.08 2nefA4 PRO 78 HG3 0.03 0.05 0.08 -0.04 2.03 2.14 2nefA4 PRO 78 HD2 -0.00 0.07 0.20 -0.04 3.68 3.90 2nefA4 PRO 78 HD3 0.02 0.20 0.20 -0.04 3.65 4.03 2nefA4 MET 79 H -0.00 0.17 0.14 -0.55 8.47 8.23 2nefA4 MET 79 HA -0.76 0.03 0.38 -0.75 4.52 3.42 2nefA4 MET 79 HB2 -0.64 0.07 0.08 -0.04 2.15 1.62 2nefA4 MET 79 HB3 -0.13 0.01 0.16 -0.04 2.03 2.03 2nefA4 MET 79 HG2 -0.94 -0.02 -0.08 -0.04 2.63 1.55 2nefA4 MET 79 HG3 -0.36 -0.07 -0.27 -0.04 2.56 1.82 2nefA4 MET 79 HE3 -2.00 0.01 -0.10 -0.04 2.10 -0.03 2nefA4 THR 80 H -0.34 0.21 0.26 -0.55 8.28 7.85 2nefA4 THR 80 HA -0.07 0.16 0.68 -0.75 4.39 4.42 2nefA4 THR 80 HB -0.10 0.00 0.11 -0.04 4.32 4.29 2nefA4 THR 80 HG23 -0.05 0.07 0.05 -0.04 1.22 1.25 2nefA4 TYR 81 H 0.08 0.30 0.21 -0.55 8.29 8.33 2nefA4 TYR 81 HA -0.04 0.04 0.40 -0.75 4.56 4.20 2nefA4 TYR 81 HB2 0.06 -0.02 0.18 -0.04 3.06 3.24 2nefA4 TYR 81 HB3 -0.02 0.08 0.23 -0.04 2.98 3.23 2nefA4 TYR 81 HD2 0.10 -0.11 0.05 -0.04 7.15 7.15 2nefA4 TYR 81 HE2 0.10 0.07 -0.02 -0.04 6.85 6.97 2nefA4 LYS 82 H -0.49 0.10 -0.25 -0.55 8.42 7.22 2nefA4 LYS 82 HA -0.79 0.10 0.42 -0.75 4.32 3.29 2nefA4 LYS 82 HB2 -0.48 0.03 0.10 -0.04 1.87 1.48 2nefA4 LYS 82 HB3 -0.26 0.02 0.00 -0.04 1.79 1.51 2nefA4 LYS 82 HG2 -0.15 0.05 -0.01 -0.04 1.46 1.31 2nefA4 LYS 82 HG3 -0.21 -0.04 0.06 -0.04 1.46 1.22 2nefA4 LYS 82 HD2 -0.13 0.04 0.05 -0.04 1.69 1.60 2nefA4 LYS 82 HD3 -0.45 -0.02 0.06 -0.04 1.68 1.23 2nefA4 LYS 82 HE2 -0.11 -0.03 0.03 -0.04 2.99 2.84 2nefA4 LYS 82 HE3 -0.06 0.02 0.02 -0.04 2.99 2.93 2nefA4 ALA 83 H -0.26 0.15 -0.39 -0.55 8.40 7.35 2nefA4 ALA 83 HA -0.16 0.05 0.46 -0.75 4.34 3.94 2nefA4 ALA 83 HB3 -0.35 0.03 0.13 -0.04 1.41 1.18 2nefA4 ALA 84 H -0.23 0.44 -0.26 -0.55 8.40 7.80 2nefA4 ALA 84 HA -0.15 0.03 0.32 -0.75 4.34 3.78 2nefA4 ALA 84 HB3 0.09 0.04 -0.10 -0.04 1.41 1.41 2nefA4 VAL 85 H -0.02 0.32 -0.19 -0.55 8.24 7.80 2nefA4 VAL 85 HA 0.14 0.11 0.50 -0.75 4.13 4.12 2nefA4 VAL 85 HB -0.04 0.05 0.16 -0.04 2.12 2.24 2nefA4 VAL 85 HG13 0.03 0.00 0.08 -0.04 0.97 1.04 2nefA4 VAL 85 HG23 0.00 0.04 0.16 -0.04 0.95 1.11 2nefA4 ASP 86 H -0.01 0.47 -0.08 -0.55 8.40 8.23 2nefA4 ASP 86 HA 0.09 0.02 0.42 -0.75 4.63 4.40 2nefA4 ASP 86 HB2 -0.03 0.04 0.19 -0.04 2.71 2.88 2nefA4 ASP 86 HB3 0.04 -0.01 0.03 -0.04 2.70 2.73 2nefA4 LEU 87 H 0.05 0.81 -0.15 -0.55 8.37 8.55 2nefA4 LEU 87 HA 0.19 -0.02 0.42 -0.75 4.35 4.19 2nefA4 LEU 87 HB2 -0.08 0.10 0.09 -0.04 1.64 1.71 2nefA4 LEU 87 HB3 0.17 0.03 0.07 -0.04 1.64 1.87 2nefA4 LEU 87 HG 0.23 -0.07 0.00 -0.04 1.64 1.76 2nefA4 LEU 87 HD13 -0.08 -0.00 0.01 -0.04 0.93 0.82 2nefA4 LEU 87 HD23 -0.06 -0.01 -0.07 -0.04 0.89 0.71 2nefA4 SER 88 H 0.33 0.77 -0.19 -0.55 8.46 8.83 2nefA4 SER 88 HA 0.48 -0.06 0.34 -0.75 4.49 4.50 2nefA4 SER 88 HB2 -0.21 -0.14 0.07 -0.04 3.95 3.63 2nefA4 SER 88 HB3 0.20 0.17 0.22 -0.04 3.93 4.48 2nefA4 HIS 89 H 0.52 0.50 -0.09 -0.55 8.41 8.80 2nefA4 HIS 89 HA 0.13 -0.01 0.49 -0.75 4.63 4.49 2nefA4 HIS 89 HB2 0.12 0.12 0.11 -0.04 3.26 3.57 2nefA4 HIS 89 HB3 0.06 -0.04 0.09 -0.04 3.20 3.26 2nefA4 HIS 89 HD2 0.11 -0.01 0.03 -0.04 6.97 7.05 2nefA4 HIS 89 HE1 -0.00 0.01 0.09 -0.04 7.75 7.80 2nefA4 PHE 90 H 0.38 0.43 -0.34 -0.55 8.34 8.25 2nefA4 PHE 90 HA 0.07 -0.02 0.43 -0.75 4.62 4.35 2nefA4 PHE 90 HB2 0.10 0.11 0.13 -0.04 3.15 3.45 2nefA4 PHE 90 HB3 0.12 0.02 0.23 -0.04 3.06 3.39 2nefA4 PHE 90 HD2 0.07 0.01 -0.13 -0.04 7.28 7.19 2nefA4 PHE 90 HE2 0.14 -0.00 -0.04 -0.04 7.38 7.44 2nefA4 PHE 90 HZ 0.10 0.00 -0.03 -0.04 7.32 7.36 2nefA4 LEU 91 H 0.32 0.61 -0.00 -0.55 8.37 8.75 2nefA4 LEU 91 HA -0.16 0.01 0.30 -0.75 4.35 3.75 2nefA4 LEU 91 HB2 0.18 0.11 0.05 -0.04 1.64 1.94 2nefA4 LEU 91 HB3 -0.14 -0.05 -0.04 -0.04 1.64 1.36 2nefA4 LEU 91 HG 0.14 -0.03 0.01 -0.04 1.64 1.72 2nefA4 LEU 91 HD13 0.18 -0.01 -0.07 -0.04 0.93 0.99 2nefA4 LEU 91 HD23 -0.98 -0.00 -0.04 -0.04 0.89 -0.17 2nefA4 LYS 92 H 0.03 0.20 -0.72 -0.55 8.42 7.38 2nefA4 LYS 92 HA -0.16 -0.06 0.49 -0.75 4.32 3.83 2nefA4 LYS 92 HB2 -0.48 -0.00 0.16 -0.04 1.87 1.50 2nefA4 LYS 92 HB3 -0.17 0.13 0.25 -0.04 1.79 1.96 2nefA4 LYS 92 HG2 -0.26 0.03 -0.20 -0.04 1.46 0.99 2nefA4 LYS 92 HG3 -0.51 -0.08 0.06 -0.04 1.46 0.89 2nefA4 LYS 92 HD2 -1.57 -0.07 0.01 -0.04 1.69 0.02 2nefA4 LYS 92 HD3 -0.35 0.01 0.02 -0.04 1.68 1.32 2nefA4 LYS 92 HE2 -0.23 0.02 -0.03 -0.04 2.99 2.72 2nefA4 LYS 92 HE3 -0.45 -0.02 -0.01 -0.04 2.99 2.47 2nefA4 GLU 93 H -0.11 0.45 0.06 -0.55 8.60 8.45 2nefA4 GLU 93 HA -0.08 0.02 0.49 -0.75 4.29 3.97 2nefA4 GLU 93 HB2 -0.09 -0.05 0.08 -0.04 2.09 1.98 2nefA4 GLU 93 HB3 -0.09 -0.04 0.14 -0.04 1.99 1.96 2nefA4 GLU 93 HG2 -0.23 0.28 0.26 -0.04 2.34 2.61 2nefA4 GLU 93 HG3 -0.27 -0.01 -0.10 -0.04 2.34 1.92 2nefA4 LYS 94 H -0.20 0.50 -0.22 -0.55 8.42 7.95 2nefA4 LYS 94 HA -0.05 0.02 0.49 -0.75 4.32 4.02 2nefA4 LYS 94 HB2 -0.38 0.24 0.07 -0.04 1.87 1.77 2nefA4 LYS 94 HB3 -0.31 -0.07 0.15 -0.04 1.79 1.51 2nefA4 LYS 94 HG2 -0.20 -0.00 0.00 -0.04 1.46 1.22 2nefA4 LYS 94 HG3 -0.10 -0.03 0.00 -0.04 1.46 1.29 2nefA4 LYS 94 HD2 0.04 -0.06 0.05 -0.04 1.69 1.67 2nefA4 LYS 94 HD3 0.09 0.03 0.08 -0.04 1.68 1.85 2nefA4 LYS 94 HE2 0.12 0.01 -0.00 -0.04 2.99 3.08 2nefA4 LYS 94 HE3 0.16 -0.06 0.01 -0.04 2.99 3.06 2nefA4 GLY 95 H 0.03 0.32 -1.26 -0.55 8.43 6.96 2nefA4 GLY 95 HA2 0.15 -0.10 0.30 -0.51 4.01 3.85 2nefA4 GLY 95 HA3 0.53 0.07 0.74 -0.51 4.01 4.85 2nefA4 GLY 96 H 0.08 0.08 0.08 -0.55 8.43 8.13 2nefA4 GLY 96 HA2 -0.00 0.18 0.85 -0.51 4.01 4.52 2nefA4 GLY 96 HA3 0.02 0.00 0.40 -0.51 4.01 3.92 2nefA4 LEU 97 H 0.09 0.36 0.03 -0.55 8.37 8.30 2nefA4 LEU 97 HA 0.20 0.10 0.51 -0.75 4.35 4.40 2nefA4 LEU 97 HB2 0.15 0.05 -0.04 -0.04 1.64 1.77 2nefA4 LEU 97 HB3 0.11 -0.01 -0.02 -0.04 1.64 1.68 2nefA4 LEU 97 HG -0.04 -0.05 -0.12 -0.04 1.64 1.39 2nefA4 LEU 97 HD13 -0.16 -0.00 -0.01 -0.04 0.93 0.71 2nefA4 LEU 97 HD23 -0.70 -0.01 -0.10 -0.04 0.89 0.04 2nefA4 GLU 98 H 0.07 0.01 -0.11 -0.55 8.60 8.02 2nefA4 GLU 98 HA 0.23 0.10 0.43 -0.75 4.29 4.29 2nefA4 GLU 98 HB2 0.02 -0.04 0.15 -0.04 2.09 2.18 2nefA4 GLU 98 HB3 0.01 0.03 0.02 -0.04 1.99 2.01 2nefA4 GLU 98 HG2 0.12 -0.16 0.32 -0.04 2.34 2.58 2nefA4 GLU 98 HG3 0.06 0.06 0.10 -0.04 2.34 2.52 2nefA4 GLY 99 H 0.17 0.63 0.35 -0.55 8.43 9.03 2nefA4 GLY 99 HA2 0.09 -0.01 0.23 -0.51 4.01 3.81 2nefA4 GLY 99 HA3 0.08 0.01 0.29 -0.51 4.01 3.88 2nefA4 LEU 100 H 0.27 0.32 -1.11 -0.55 8.37 7.31 2nefA4 LEU 100 HA 0.14 0.02 0.54 -0.75 4.35 4.29 2nefA4 LEU 100 HB2 0.24 0.20 0.09 -0.04 1.64 2.13 2nefA4 LEU 100 HB3 0.54 -0.12 0.11 -0.04 1.64 2.13 2nefA4 LEU 100 HG 0.19 -0.02 -0.09 -0.04 1.64 1.68 2nefA4 LEU 100 HD13 0.06 0.02 0.03 -0.04 0.93 1.01 2nefA4 LEU 100 HD23 0.21 -0.03 -0.04 -0.04 0.89 0.99 2nefA4 ILE 101 H 0.08 0.15 0.15 -0.55 8.25 8.08 2nefA4 ILE 101 HA -0.03 0.08 0.19 -0.75 4.18 3.67 2nefA4 ILE 101 HB 0.00 -0.03 0.14 -0.04 1.89 1.96 2nefA4 ILE 101 HG12 0.01 0.11 -0.03 -0.04 1.49 1.53 2nefA4 ILE 101 HG13 -0.01 -0.01 -0.02 -0.04 1.21 1.12 2nefA4 ILE 101 HG23 -0.07 -0.03 -0.23 -0.04 0.93 0.56 2nefA4 ILE 101 HD13 -0.04 -0.03 -0.33 -0.04 0.88 0.43 2nefA4 HIS 102 H -0.24 0.87 0.56 -0.55 8.41 9.06 2nefA4 HIS 102 HA -0.20 -0.10 0.39 -0.75 4.63 3.97 2nefA4 HIS 102 HB2 -2.73 -0.03 0.02 -0.04 3.26 0.48 2nefA4 HIS 102 HB3 -0.92 0.17 0.16 -0.04 3.20 2.57 2nefA4 HIS 102 HD2 0.08 -0.16 -0.23 -0.04 6.97 6.62 2nefA4 HIS 102 HE1 -0.16 0.04 -0.08 -0.04 7.75 7.51 2nefA4 SER 103 H -0.10 0.08 0.23 -0.55 8.46 8.13 2nefA4 SER 103 HA -0.23 0.14 0.50 -0.75 4.49 4.14 2nefA4 SER 103 HB2 -0.06 -0.33 0.31 -0.04 3.95 3.83 2nefA4 SER 103 HB3 -0.10 0.06 0.14 -0.04 3.93 3.98 2nefA4 GLN 104 H -0.14 -0.20 0.17 -0.55 8.47 7.76 2nefA4 GLN 104 HA -0.22 0.18 0.44 -0.75 4.36 4.01 2nefA4 GLN 104 HB2 -0.13 0.24 -0.16 -0.04 2.15 2.06 2nefA4 GLN 104 HB3 -0.06 -0.08 -0.01 -0.04 2.02 1.83 2nefA4 GLN 104 HG2 0.01 -0.05 -0.13 -0.04 2.40 2.20 2nefA4 GLN 104 HG3 -0.01 0.05 0.09 -0.04 2.39 2.48 2nefA4 GLN 104 HE21 -0.02 0.03 0.01 -0.04 6.97 6.95 2nefA4 GLN 104 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.63 2nefA4 ARG 105 H -0.00 0.11 0.23 -0.55 8.46 8.25 2nefA4 ARG 105 HA 0.08 0.21 0.70 -0.75 4.34 4.57 2nefA4 ARG 105 HB2 0.05 0.02 0.12 -0.04 1.90 2.05 2nefA4 ARG 105 HB3 0.06 0.06 0.11 -0.04 1.80 1.99 2nefA4 ARG 105 HG2 0.01 -0.09 0.06 -0.04 1.67 1.62 2nefA4 ARG 105 HG3 0.02 0.09 0.05 -0.04 1.67 1.79 2nefA4 ARG 105 HD2 0.04 0.02 0.04 -0.04 3.22 3.27 2nefA4 ARG 105 HD3 0.03 0.01 -0.13 -0.04 3.22 3.09 2nefA4 ARG 106 H 0.11 -0.09 0.06 -0.55 8.46 7.99 2nefA4 ARG 106 HA 0.19 0.13 0.36 -0.75 4.34 4.27 2nefA4 ARG 106 HB2 0.36 -0.14 0.07 -0.04 1.90 2.15 2nefA4 ARG 106 HB3 0.44 0.12 -0.01 -0.04 1.80 2.30 2nefA4 ARG 106 HG2 0.14 0.10 0.07 -0.04 1.67 1.94 2nefA4 ARG 106 HG3 0.11 -0.12 0.14 -0.04 1.67 1.76 2nefA4 ARG 106 HD2 0.27 0.00 0.03 -0.04 3.22 3.48 2nefA4 ARG 106 HD3 0.15 0.08 0.01 -0.04 3.22 3.42 2nefA4 GLN 107 H 0.38 0.04 -0.70 -0.55 8.47 7.65 2nefA4 GLN 107 HA 0.45 0.07 0.32 -0.75 4.36 4.44 2nefA4 GLN 107 HB2 0.35 -0.01 -0.05 -0.04 2.15 2.40 2nefA4 GLN 107 HB3 0.23 0.09 -0.00 -0.04 2.02 2.30 2nefA4 GLN 107 HG2 0.14 -0.01 -0.18 -0.04 2.40 2.30 2nefA4 GLN 107 HG3 0.25 -0.02 -0.05 -0.04 2.39 2.54 2nefA4 GLN 107 HE21 -0.04 -0.04 -0.07 -0.04 6.97 6.78 2nefA4 GLN 107 HE22 -0.05 0.04 -0.06 -0.04 7.69 7.58 2nefA4 ASP 108 H 0.16 0.19 -0.16 -0.55 8.40 8.03 2nefA4 ASP 108 HA 0.06 0.04 0.37 -0.75 4.63 4.36 2nefA4 ASP 108 HB2 0.08 0.05 0.19 -0.04 2.71 3.00 2nefA4 ASP 108 HB3 0.06 0.01 0.04 -0.04 2.70 2.76 2nefA4 ILE 109 H 0.13 0.38 -0.09 -0.55 8.25 8.11 2nefA4 ILE 109 HA 0.12 -0.00 0.34 -0.75 4.18 3.88 2nefA4 ILE 109 HB 0.17 0.08 0.11 -0.04 1.89 2.20 2nefA4 ILE 109 HG12 0.11 -0.01 0.05 -0.04 1.49 1.60 2nefA4 ILE 109 HG13 0.11 0.00 0.07 -0.04 1.21 1.34 2nefA4 ILE 109 HG23 0.20 0.01 -0.07 -0.04 0.93 1.02 2nefA4 ILE 109 HD13 0.10 -0.00 -0.02 -0.04 0.88 0.92 2nefA4 LEU 110 H 0.15 0.42 -0.43 -0.55 8.37 7.96 2nefA4 LEU 110 HA 0.11 -0.01 0.34 -0.75 4.35 4.03 2nefA4 LEU 110 HB2 0.02 0.06 0.12 -0.04 1.64 1.80 2nefA4 LEU 110 HB3 0.03 0.09 0.21 -0.04 1.64 1.93 2nefA4 LEU 110 HG -0.02 -0.03 -0.21 -0.04 1.64 1.34 2nefA4 LEU 110 HD13 -0.21 -0.01 -0.04 -0.04 0.93 0.63 2nefA4 LEU 110 HD23 -0.17 -0.01 -0.06 -0.04 0.89 0.60 2nefA4 ASP 111 H 0.04 0.39 0.02 -0.55 8.40 8.30 2nefA4 ASP 111 HA 0.07 -0.05 0.34 -0.75 4.63 4.23 2nefA4 ASP 111 HB2 0.00 0.10 0.13 -0.04 2.71 2.90 2nefA4 ASP 111 HB3 -0.00 -0.02 0.03 -0.04 2.70 2.67 2nefA4 LEU 112 H 0.07 0.56 -0.38 -0.55 8.37 8.08 2nefA4 LEU 112 HA 0.00 0.01 0.44 -0.75 4.35 4.06 2nefA4 LEU 112 HB2 0.03 -0.01 0.03 -0.04 1.64 1.65 2nefA4 LEU 112 HB3 0.05 0.06 0.18 -0.04 1.64 1.89 2nefA4 LEU 112 HG -0.31 -0.02 -0.14 -0.04 1.64 1.12 2nefA4 LEU 112 HD13 0.04 -0.00 0.02 -0.04 0.93 0.95 2nefA4 LEU 112 HD23 0.11 -0.01 -0.02 -0.04 0.89 0.93 2nefA4 TRP 113 H 0.20 0.95 0.15 -0.55 7.97 8.73 2nefA4 TRP 113 HA -0.20 -0.04 0.37 -0.75 4.62 3.99 2nefA4 TRP 113 HB2 0.05 -0.02 0.11 -0.04 3.23 3.34 2nefA4 TRP 113 HB3 -0.04 0.12 0.17 -0.04 3.23 3.44 2nefA4 TRP 113 HD1 0.12 -0.00 0.01 -0.04 7.22 7.31 2nefA4 TRP 113 HE1 0.09 -0.02 -0.04 -0.04 10.20 10.18 2nefA4 TRP 113 HE3 -0.13 0.06 -0.16 -0.04 7.59 7.33 2nefA4 TRP 113 HZ2 0.01 -0.00 -0.05 -0.04 7.44 7.35 2nefA4 TRP 113 HZ3 -0.13 -0.03 -0.06 -0.04 7.13 6.86 2nefA4 TRP 113 HH2 -0.04 -0.01 -0.06 -0.04 7.19 7.04 2nefA4 ILE 114 H 0.25 0.53 -0.32 -0.55 8.25 8.16 2nefA4 ILE 114 HA -0.46 -0.06 0.36 -0.75 4.18 3.27 2nefA4 ILE 114 HB 0.14 0.26 0.08 -0.04 1.89 2.32 2nefA4 ILE 114 HG12 0.39 -0.07 -0.02 -0.04 1.49 1.76 2nefA4 ILE 114 HG13 0.36 0.28 0.00 -0.04 1.21 1.82 2nefA4 ILE 114 HG23 0.06 -0.06 0.00 -0.04 0.93 0.89 2nefA4 ILE 114 HD13 0.19 -0.04 -0.09 -0.04 0.88 0.91 2nefA4 TYR 115 H 0.02 0.52 -0.40 -0.55 8.29 7.88 2nefA4 TYR 115 HA -0.07 -0.04 0.44 -0.75 4.56 4.14 2nefA4 TYR 115 HB2 -0.00 0.05 0.20 -0.04 3.06 3.27 2nefA4 TYR 115 HB3 0.07 -0.01 0.18 -0.04 2.98 3.17 2nefA4 TYR 115 HD2 0.14 0.07 -0.11 -0.04 7.15 7.21 2nefA4 TYR 115 HE2 0.06 0.02 -0.06 -0.04 6.85 6.82 2nefA4 HIS 116 H -0.15 0.37 0.01 -0.55 8.41 8.09 2nefA4 HIS 116 HA -0.11 -0.02 0.30 -0.75 4.63 4.04 2nefA4 HIS 116 HB2 -0.20 0.05 0.01 -0.04 3.26 3.08 2nefA4 HIS 116 HB3 -0.07 -0.04 0.07 -0.04 3.20 3.11 2nefA4 HIS 116 HD2 0.09 -0.06 -0.00 -0.04 6.97 6.95 2nefA4 HIS 116 HE1 0.10 -0.03 0.01 -0.04 7.75 7.78 2nefA4 THR 117 H -0.40 0.13 -1.23 -0.55 8.28 6.23 2nefA4 THR 117 HA -0.36 0.12 0.69 -0.75 4.39 4.08 2nefA4 THR 117 HB -0.57 -0.05 0.08 -0.04 4.32 3.74 2nefA4 THR 117 HG23 -1.73 0.01 -0.10 -0.04 1.22 -0.65 2nefA4 GLN 118 H -0.41 0.14 0.18 -0.55 8.47 7.82 2nefA4 GLN 118 HA -0.37 0.14 0.58 -0.75 4.36 3.96 2nefA4 GLN 118 HB2 -1.01 -0.05 -0.01 -0.04 2.15 1.04 2nefA4 GLN 118 HB3 -0.57 0.00 0.10 -0.04 2.02 1.51 2nefA4 GLN 118 HG2 -0.15 -0.03 0.02 -0.04 2.40 2.19 2nefA4 GLN 118 HG3 -0.31 0.02 -0.03 -0.04 2.39 2.03 2nefA4 GLN 118 HE21 -0.27 0.00 0.05 -0.04 6.97 6.72 2nefA4 GLN 118 HE22 -0.33 -0.00 0.01 -0.04 7.69 7.33 2nefA4 GLY 119 H -0.42 0.24 -0.10 -0.55 8.43 7.59 2nefA4 GLY 119 HA2 -0.74 0.14 0.32 -0.51 4.01 3.21 2nefA4 GLY 119 HA3 -0.51 0.10 0.41 -0.51 4.01 3.50 2nefA4 TYR 120 H -0.31 0.08 -0.08 -0.55 8.29 7.43 2nefA4 TYR 120 HA -0.59 0.14 0.48 -0.75 4.56 3.84 2nefA4 TYR 120 HB2 -0.24 -0.03 0.02 -0.04 3.06 2.76 2nefA4 TYR 120 HB3 -0.42 0.00 -0.08 -0.04 2.98 2.43 2nefA4 TYR 120 HD2 -0.48 0.04 -0.07 -0.04 7.15 6.60 2nefA4 TYR 120 HE2 -0.29 0.06 -0.42 -0.04 6.85 6.17 2nefA4 PHE 121 H -1.33 0.11 0.16 -0.55 8.34 6.72 2nefA4 PHE 121 HA 0.27 0.17 0.48 -0.75 4.62 4.78 2nefA4 PHE 121 HB2 0.12 0.02 -0.09 -0.04 3.15 3.16 2nefA4 PHE 121 HB3 0.14 0.05 0.06 -0.04 3.06 3.27 2nefA4 PHE 121 HD2 0.10 0.01 -0.04 -0.04 7.28 7.32 2nefA4 PHE 121 HE2 0.05 0.03 -0.04 -0.04 7.38 7.37 2nefA4 PHE 121 HZ 0.05 -0.10 0.06 -0.04 7.32 7.29 2nefA4 PRO 122 HA 0.17 -0.04 0.49 -0.51 4.44 4.54 2nefA4 PRO 122 HB2 -0.04 0.02 0.12 -0.04 2.28 2.34 2nefA4 PRO 122 HB3 0.03 0.04 0.09 -0.04 2.02 2.14 2nefA4 PRO 122 HG2 0.06 0.03 0.17 -0.04 2.03 2.25 2nefA4 PRO 122 HG3 0.03 0.04 0.08 -0.04 2.03 2.15 2nefA4 PRO 122 HD2 0.23 0.08 0.16 -0.04 3.68 4.12 2nefA4 PRO 122 HD3 0.23 0.23 0.19 -0.04 3.65 4.27 2nefA4 ASP 123 H 0.40 0.12 0.24 -0.55 8.40 8.61 2nefA4 ASP 123 HA -0.00 0.16 0.49 -0.75 4.63 4.53 2nefA4 ASP 123 HB2 0.08 0.01 0.13 -0.04 2.71 2.88 2nefA4 ASP 123 HB3 0.14 0.09 -0.30 -0.04 2.70 2.59 2nefA4 TRP 124 H -0.36 -0.13 0.18 -0.55 7.97 7.12 2nefA4 TRP 124 HA -0.10 0.24 0.81 -0.75 4.62 4.82 2nefA4 TRP 124 HB2 -0.12 -0.06 0.01 -0.04 3.23 3.02 2nefA4 TRP 124 HB3 -0.06 0.08 -0.09 -0.04 3.23 3.12 2nefA4 TRP 124 HD1 -0.06 -0.01 0.14 -0.04 7.22 7.25 2nefA4 TRP 124 HE1 -0.18 0.14 -0.10 -0.04 10.20 10.03 2nefA4 TRP 124 HE3 -0.31 -0.05 -0.23 -0.04 7.59 6.96 2nefA4 TRP 124 HZ2 -0.42 0.06 -0.06 -0.04 7.44 6.98 2nefA4 TRP 124 HZ3 -1.52 -0.03 -0.08 -0.04 7.13 5.46 2nefA4 TRP 124 HH2 -1.59 0.03 -0.08 -0.04 7.19 5.51 2nefA4 GLN 125 H -1.68 -0.13 0.13 -0.55 8.47 6.24 2nefA4 GLN 125 HA -1.05 0.06 0.58 -0.75 4.36 3.20 2nefA4 GLN 125 HB2 -0.81 0.07 -0.00 -0.04 2.15 1.37 2nefA4 GLN 125 HB3 -2.14 0.01 0.06 -0.04 2.02 -0.09 2nefA4 GLN 125 HG2 -0.87 0.07 0.05 -0.04 2.40 1.61 2nefA4 GLN 125 HG3 -2.49 -0.09 0.14 -0.04 2.39 -0.10 2nefA4 GLN 125 HE21 -0.32 0.03 0.01 -0.04 6.97 6.64 2nefA4 GLN 125 HE22 -0.25 0.07 -0.02 -0.04 7.69 7.45 2nefA4 ASN 126 H -0.67 0.19 0.30 -0.55 8.53 7.81 2nefA4 ASN 126 HA -0.49 0.14 0.54 -0.75 4.76 4.20 2nefA4 ASN 126 HB2 -0.27 -0.05 -0.12 -0.04 2.88 2.40 2nefA4 ASN 126 HB3 -0.23 0.02 0.11 -0.04 2.79 2.64 2nefA4 ASN 126 HD21 -0.19 -0.03 -0.15 -0.04 7.03 6.62 2nefA4 ASN 126 HD22 -0.19 -0.02 -0.01 -0.04 7.74 7.48 2nefA4 TYR 127 H -0.05 0.30 0.19 -0.55 8.29 8.18 2nefA4 TYR 127 HA 0.12 0.06 0.73 -0.75 4.56 4.72 2nefA4 TYR 127 HB2 0.04 0.10 -0.06 -0.04 3.06 3.09 2nefA4 TYR 127 HB3 0.08 0.08 0.00 -0.04 2.98 3.11 2nefA4 TYR 127 HD2 0.07 0.04 -0.20 -0.04 7.15 7.02 2nefA4 TYR 127 HE2 0.16 -0.01 -0.15 -0.04 6.85 6.81 2nefA4 THR 128 H 0.29 0.24 0.22 -0.55 8.28 8.49 2nefA4 THR 128 HA 0.23 0.06 0.45 -0.75 4.39 4.38 2nefA4 THR 128 HB 0.23 0.05 0.03 -0.04 4.32 4.60 2nefA4 THR 128 HG23 0.32 0.02 0.12 -0.04 1.22 1.64 2nefA4 PRO 129 HA 0.07 0.08 0.46 -0.51 4.44 4.54 2nefA4 PRO 129 HB2 0.05 0.00 0.24 -0.04 2.28 2.53 2nefA4 PRO 129 HB3 0.06 0.01 0.15 -0.04 2.02 2.20 2nefA4 PRO 129 HG2 0.07 0.03 0.11 -0.04 2.03 2.19 2nefA4 PRO 129 HG3 0.08 0.02 0.12 -0.04 2.03 2.20 2nefA4 PRO 129 HD2 0.16 0.08 0.16 -0.04 3.68 4.04 2nefA4 PRO 129 HD3 0.15 0.12 0.24 -0.04 3.65 4.12 2nefA4 GLY 130 H 0.07 0.61 0.01 -0.55 8.43 8.58 2nefA4 GLY 130 HA2 0.04 -0.01 0.34 -0.51 4.01 3.87 2nefA4 GLY 130 HA3 0.06 0.04 0.30 -0.51 4.01 3.90 2nefA4 PRO 131 HA -0.02 0.12 0.43 -0.51 4.44 4.46 2nefA4 PRO 131 HB2 -0.01 -0.10 0.15 -0.04 2.28 2.28 2nefA4 PRO 131 HB3 -0.01 0.03 0.10 -0.04 2.02 2.09 2nefA4 PRO 131 HG2 0.01 0.03 -0.06 -0.04 2.03 1.96 2nefA4 PRO 131 HG3 0.00 0.03 0.04 -0.04 2.03 2.07 2nefA4 PRO 131 HD2 0.03 0.12 0.13 -0.04 3.68 3.92 2nefA4 PRO 131 HD3 0.02 0.12 0.14 -0.04 3.65 3.89 2nefA4 GLY 132 H -0.03 0.04 0.10 -0.55 8.43 8.00 2nefA4 GLY 132 HA2 -0.03 -0.01 0.32 -0.51 4.01 3.79 2nefA4 GLY 132 HA3 0.00 0.11 0.44 -0.51 4.01 4.05 2nefA4 ILE 133 H -0.04 0.07 0.10 -0.55 8.25 7.84 2nefA4 ILE 133 HA -0.22 0.13 0.43 -0.75 4.18 3.76 2nefA4 ILE 133 HB -0.22 -0.03 0.19 -0.04 1.89 1.80 2nefA4 ILE 133 HG12 -0.00 -0.06 0.15 -0.04 1.49 1.53 2nefA4 ILE 133 HG13 0.01 0.00 0.06 -0.04 1.21 1.24 2nefA4 ILE 133 HG23 -0.53 0.01 -0.08 -0.04 0.93 0.29 2nefA4 ILE 133 HD13 -0.07 -0.00 0.03 -0.04 0.88 0.80 2nefA4 ARG 134 H -0.18 0.28 0.30 -0.55 8.46 8.31 2nefA4 ARG 134 HA 0.01 0.05 0.54 -0.75 4.34 4.18 2nefA4 ARG 134 HB2 -0.16 -0.05 0.17 -0.04 1.90 1.82 2nefA4 ARG 134 HB3 -0.09 -0.11 0.06 -0.04 1.80 1.62 2nefA4 ARG 134 HG2 0.03 0.05 0.09 -0.04 1.67 1.79 2nefA4 ARG 134 HG3 -0.04 0.14 -0.05 -0.04 1.67 1.68 2nefA4 ARG 134 HD2 -0.14 -0.09 -0.02 -0.04 3.22 2.93 2nefA4 ARG 134 HD3 -0.23 -0.11 -0.02 -0.04 3.22 2.82 2nefA4 TYR 135 H 0.26 0.17 0.27 -0.55 8.29 8.44 2nefA4 TYR 135 HA 0.12 0.15 0.65 -0.75 4.56 4.73 2nefA4 TYR 135 HB2 0.10 -0.07 0.07 -0.04 3.06 3.12 2nefA4 TYR 135 HB3 0.09 -0.02 0.07 -0.04 2.98 3.07 2nefA4 TYR 135 HD2 0.05 -0.05 0.08 -0.04 7.15 7.20 2nefA4 TYR 135 HE2 0.03 -0.03 0.01 -0.04 6.85 6.82 2nefA4 PRO 136 HA 0.27 0.19 0.72 -0.51 4.44 5.11 2nefA4 PRO 136 HB2 0.36 -0.06 0.12 -0.04 2.28 2.66 2nefA4 PRO 136 HB3 0.47 0.03 0.23 -0.04 2.02 2.72 2nefA4 PRO 136 HG2 0.19 0.03 0.24 -0.04 2.03 2.45 2nefA4 PRO 136 HG3 0.15 0.11 0.20 -0.04 2.03 2.46 2nefA4 PRO 136 HD2 0.27 -0.07 0.27 -0.04 3.68 4.11 2nefA4 PRO 136 HD3 0.21 0.26 0.41 -0.04 3.65 4.48 2nefA4 LEU 137 H 0.07 0.25 0.03 -0.55 8.37 8.17 2nefA4 LEU 137 HA 0.41 0.01 0.32 -0.75 4.35 4.33 2nefA4 LEU 137 HB2 -0.01 -0.04 -0.06 -0.04 1.64 1.49 2nefA4 LEU 137 HB3 0.16 -0.02 -0.06 -0.04 1.64 1.67 2nefA4 LEU 137 HG 0.20 -0.02 -0.16 -0.04 1.64 1.62 2nefA4 LEU 137 HD13 -0.02 0.01 -0.13 -0.04 0.93 0.75 2nefA4 LEU 137 HD23 0.48 -0.01 -0.08 -0.04 0.89 1.24 2nefA4 THR 138 H 0.11 -0.02 -0.22 -0.55 8.28 7.61 2nefA4 THR 138 HA 0.18 0.05 0.39 -0.75 4.39 4.25 2nefA4 THR 138 HB 0.41 -0.06 -0.06 -0.04 4.32 4.57 2nefA4 THR 138 HG23 0.32 -0.07 0.08 -0.04 1.22 1.51 2nefA4 PHE 139 H 0.37 -0.02 0.12 -0.55 8.34 8.25 2nefA4 PHE 139 HA 0.17 0.32 0.79 -0.75 4.62 5.14 2nefA4 PHE 139 HB2 0.09 0.05 0.06 -0.04 3.15 3.31 2nefA4 PHE 139 HB3 0.06 -0.28 0.23 -0.04 3.06 3.03 2nefA4 PHE 139 HD2 0.12 -0.10 -0.08 -0.04 7.28 7.18 2nefA4 PHE 139 HE2 -0.10 -0.03 -0.24 -0.04 7.38 6.97 2nefA4 PHE 139 HZ -0.13 -0.05 -0.33 -0.04 7.32 6.77 2nefA4 GLY 140 H 0.69 0.04 0.13 -0.55 8.43 8.74 2nefA4 GLY 140 HA2 0.27 0.12 0.26 -0.51 4.01 4.14 2nefA4 GLY 140 HA3 0.39 0.05 0.32 -0.51 4.01 4.26 2nefA4 TRP 141 H 0.45 -0.08 -0.88 -0.55 7.97 6.90 2nefA4 TRP 141 HA 0.24 0.03 0.41 -0.75 4.62 4.54 2nefA4 TRP 141 HB2 0.41 -0.08 -0.03 -0.04 3.23 3.48 2nefA4 TRP 141 HB3 0.22 0.08 0.04 -0.04 3.23 3.53 2nefA4 TRP 141 HD1 0.15 0.06 0.03 -0.04 7.22 7.42 2nefA4 TRP 141 HE1 0.03 0.02 -0.08 -0.04 10.20 10.14 2nefA4 TRP 141 HE3 0.21 0.01 -0.07 -0.04 7.59 7.70 2nefA4 TRP 141 HZ2 -1.01 0.00 -0.10 -0.04 7.44 6.29 2nefA4 TRP 141 HZ3 0.09 0.03 -0.19 -0.04 7.13 7.02 2nefA4 TRP 141 HH2 -0.46 0.03 -0.11 -0.04 7.19 6.62 2nefA4 CYS 142 H -0.19 0.23 0.14 -0.55 8.50 8.13 2nefA4 CYS 142 HA -0.26 0.23 0.44 -0.75 4.58 4.24 2nefA4 CYS 142 HB2 -0.86 -0.19 -0.07 -0.04 2.97 1.80 2nefA4 CYS 142 HB3 -0.45 0.11 -0.08 -0.04 2.97 2.51 2nefA4 TYR 143 H -0.30 0.37 -0.64 -0.55 8.29 7.18 2nefA4 TYR 143 HA -0.31 0.13 0.73 -0.75 4.56 4.35 2nefA4 TYR 143 HB2 -0.52 0.01 -0.03 -0.04 3.06 2.48 2nefA4 TYR 143 HB3 0.14 -0.01 -0.16 -0.04 2.98 2.91 2nefA4 TYR 143 HD2 -1.31 -0.06 -0.27 -0.04 7.15 5.46 2nefA4 TYR 143 HE2 -0.80 -0.01 -0.10 -0.04 6.85 5.90 2nefA4 LYS 144 H 0.02 0.30 0.06 -0.55 8.42 8.24 2nefA4 LYS 144 HA 0.07 0.24 0.94 -0.75 4.32 4.82 2nefA4 LYS 144 HB2 -0.03 0.04 0.14 -0.04 1.87 1.98 2nefA4 LYS 144 HB3 -0.07 0.05 -0.03 -0.04 1.79 1.70 2nefA4 LYS 144 HG2 0.06 0.05 0.03 -0.04 1.46 1.56 2nefA4 LYS 144 HG3 -0.00 -0.04 -0.34 -0.04 1.46 1.04 2nefA4 LYS 144 HD2 0.01 -0.01 -0.05 -0.04 1.69 1.60 2nefA4 LYS 144 HD3 0.04 0.01 -0.05 -0.04 1.68 1.64 2nefA4 LYS 144 HE2 0.15 -0.04 -0.03 -0.04 2.99 3.03 2nefA4 LYS 144 HE3 0.16 0.00 -0.01 -0.04 2.99 3.09 2nefA4 LEU 145 H -0.01 0.33 0.14 -0.55 8.37 8.29 2nefA4 LEU 145 HA -0.15 0.15 0.54 -0.75 4.35 4.14 2nefA4 LEU 145 HB2 -0.25 0.08 0.14 -0.04 1.64 1.57 2nefA4 LEU 145 HB3 -0.29 -0.02 -0.05 -0.04 1.64 1.25 2nefA4 LEU 145 HG -0.27 -0.09 -0.16 -0.04 1.64 1.08 2nefA4 LEU 145 HD13 -0.70 0.01 -0.09 -0.04 0.93 0.10 2nefA4 LEU 145 HD23 -1.11 0.01 -0.30 -0.04 0.89 -0.55 2nefA4 VAL 146 H -0.13 0.31 0.24 -0.55 8.24 8.11 2nefA4 VAL 146 HA -0.11 0.06 0.57 -0.75 4.13 3.90 2nefA4 VAL 146 HB -0.06 -0.02 0.02 -0.04 2.12 2.03 2nefA4 VAL 146 HG13 -0.05 0.06 -0.06 -0.04 0.97 0.88 2nefA4 VAL 146 HG23 -0.11 -0.01 -0.27 -0.04 0.95 0.52 2nefA4 PRO 147 HA -0.06 0.16 0.49 -0.51 4.44 4.52 2nefA4 PRO 147 HB2 -0.04 0.04 -0.00 -0.04 2.28 2.24 2nefA4 PRO 147 HB3 -0.05 0.02 0.08 -0.04 2.02 2.03 2nefA4 PRO 147 HG2 -0.04 0.10 -0.05 -0.04 2.03 2.00 2nefA4 PRO 147 HG3 -0.04 -0.06 0.03 -0.04 2.03 1.92 2nefA4 PRO 147 HD2 -0.07 0.08 0.08 -0.04 3.68 3.74 2nefA4 PRO 147 HD3 -0.08 0.13 0.01 -0.04 3.65 3.67 2nefA4 VAL 148 H -0.04 0.14 0.05 -0.55 8.24 7.85 2nefA4 VAL 148 HA -0.02 0.14 0.53 -0.75 4.13 4.02 2nefA4 VAL 148 HB -0.02 0.07 0.19 -0.04 2.12 2.32 2nefA4 VAL 148 HG13 -0.01 0.03 0.09 -0.04 0.97 1.03 2nefA4 VAL 148 HG23 -0.03 0.03 0.00 -0.04 0.95 0.92 2nefA4 GLU 149 H -0.01 0.05 0.10 -0.55 8.60 8.19 2nefA4 GLU 149 HA -0.01 0.10 0.44 -0.75 4.29 4.06 2nefA4 GLU 149 HB2 -0.01 -0.05 0.12 -0.04 2.09 2.11 2nefA4 GLU 149 HB3 -0.01 0.07 -0.03 -0.04 1.99 1.98 2nefA4 GLU 149 HG2 -0.01 -0.05 0.03 -0.04 2.34 2.27 2nefA4 GLU 149 HG3 -0.01 -0.02 0.02 -0.04 2.34 2.29 2nefA4 PRO 150 HA -0.01 0.04 0.29 -0.51 4.44 4.24 2nefA4 PRO 150 HB2 -0.00 -0.01 -0.03 -0.04 2.28 2.20 2nefA4 PRO 150 HB3 -0.00 0.01 0.12 -0.04 2.02 2.10 2nefA4 PRO 150 HG2 -0.00 0.04 0.07 -0.04 2.03 2.10 2nefA4 PRO 150 HG3 -0.00 0.06 0.09 -0.04 2.03 2.14 2nefA4 PRO 150 HD2 -0.01 0.06 0.17 -0.04 3.68 3.86 2nefA4 PRO 150 HD3 -0.01 0.25 0.21 -0.04 3.65 4.05 2nefA4 GLU 151 H -0.01 0.12 0.14 -0.55 8.60 8.31 2nefA4 GLU 151 HA -0.01 0.12 0.40 -0.75 4.29 4.05 2nefA4 GLU 151 HB2 -0.01 -0.02 0.06 -0.04 2.09 2.08 2nefA4 GLU 151 HB3 -0.01 0.02 0.14 -0.04 1.99 2.10 2nefA4 GLU 151 HG2 -0.01 -0.05 0.12 -0.04 2.34 2.35 2nefA4 GLU 151 HG3 -0.01 0.01 0.06 -0.04 2.34 2.36 2nefA4 LYS 152 H -0.00 -0.08 -0.87 -0.55 8.42 6.92 2nefA4 LYS 152 HA -0.00 0.12 0.53 -0.75 4.32 4.22 2nefA4 LYS 152 HB2 -0.00 -0.06 0.03 -0.04 1.87 1.79 2nefA4 LYS 152 HB3 -0.00 -0.01 0.11 -0.04 1.79 1.84 2nefA4 LYS 152 HG2 -0.00 0.07 -0.06 -0.04 1.46 1.42 2nefA4 LYS 152 HG3 -0.00 -0.00 0.00 -0.04 1.46 1.42 2nefA4 LYS 152 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 2nefA4 LYS 152 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.62 2nefA4 LYS 152 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.94 2nefA4 LYS 152 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 2nefA4 LEU 153 H -0.01 0.44 -0.16 -0.55 8.37 8.10 2nefA4 LEU 153 HA -0.00 0.08 0.50 -0.75 4.35 4.17 2nefA4 LEU 153 HB2 -0.01 -0.14 0.04 -0.04 1.64 1.49 2nefA4 LEU 153 HB3 -0.01 0.11 -0.00 -0.04 1.64 1.70 2nefA4 LEU 153 HG -0.01 0.05 0.13 -0.04 1.64 1.77 2nefA4 LEU 153 HD13 -0.01 -0.02 -0.18 -0.04 0.93 0.68 2nefA4 LEU 153 HD23 -0.01 0.01 0.03 -0.04 0.89 0.88 2nefA4 GLU 154 H -0.00 0.12 0.01 -0.55 8.60 8.18 2nefA4 GLU 154 HA -0.00 0.08 0.45 -0.75 4.29 4.07 2nefA4 GLU 154 HB2 -0.00 -0.04 0.16 -0.04 2.09 2.17 2nefA4 GLU 154 HB3 -0.00 0.16 -0.10 -0.04 1.99 2.01 2nefA4 GLU 154 HG2 -0.00 0.08 -0.24 -0.04 2.34 2.14 2nefA4 GLU 154 HG3 -0.00 -0.02 0.01 -0.04 2.34 2.28 2nefA4 GLU 155 H -0.00 0.09 0.07 -0.55 8.60 8.21 2nefA4 GLU 155 HA -0.00 0.12 0.46 -0.75 4.29 4.11 2nefA4 GLU 155 HB2 -0.00 0.00 0.21 -0.04 2.09 2.26 2nefA4 GLU 155 HB3 -0.00 0.17 -0.02 -0.04 1.99 2.10 2nefA4 GLU 155 HG2 -0.00 0.05 -0.16 -0.04 2.34 2.18 2nefA4 GLU 155 HG3 -0.00 0.04 -0.04 -0.04 2.34 2.30 2nefA4 ALA 156 H -0.00 0.08 -0.02 -0.55 8.40 7.91 2nefA4 ALA 156 HA -0.00 0.06 0.58 -0.75 4.34 4.22 2nefA4 ALA 156 HB3 -0.00 0.06 -0.00 -0.04 1.41 1.43 2nefA4 ASN 157 H -0.00 0.16 0.09 -0.55 8.53 8.23 2nefA4 ASN 157 HA -0.00 0.14 0.53 -0.75 4.76 4.67 2nefA4 ASN 157 HB2 -0.00 -0.01 0.07 -0.04 2.88 2.90 2nefA4 ASN 157 HB3 -0.00 0.03 0.07 -0.04 2.79 2.84 2nefA4 ASN 157 HD21 -0.00 0.03 -0.04 -0.04 7.03 6.98 2nefA4 ASN 157 HD22 -0.00 0.01 -0.00 -0.04 7.74 7.71 2nefA4 LYS 158 H -0.00 -0.03 -0.16 -0.55 8.42 7.66 2nefA4 LYS 158 HA -0.00 0.05 0.50 -0.75 4.32 4.11 2nefA4 LYS 158 HB2 -0.00 -0.01 0.13 -0.04 1.87 1.94 2nefA4 LYS 158 HB3 -0.00 0.07 0.02 -0.04 1.79 1.84 2nefA4 LYS 158 HG2 -0.00 0.04 0.01 -0.04 1.46 1.47 2nefA4 LYS 158 HG3 -0.00 -0.14 0.06 -0.04 1.46 1.34 2nefA4 LYS 158 HD2 -0.00 -0.00 0.04 -0.04 1.69 1.68 2nefA4 LYS 158 HD3 -0.00 0.03 0.02 -0.04 1.68 1.69 2nefA4 LYS 158 HE2 -0.00 0.02 0.02 -0.04 2.99 2.98 2nefA4 LYS 158 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 2nefA4 ASP 174 H -0.01 0.14 0.25 -0.55 8.40 8.24 2nefA4 ASP 174 HA -0.01 0.14 0.64 -0.75 4.63 4.65 2nefA4 ASP 174 HB2 -0.01 -0.04 0.07 -0.04 2.71 2.69 2nefA4 ASP 174 HB3 -0.01 -0.01 0.05 -0.04 2.70 2.69 2nefA4 ASP 175 H -0.01 0.26 0.17 -0.55 8.40 8.28 2nefA4 ASP 175 HA -0.01 0.16 0.62 -0.75 4.63 4.65 2nefA4 ASP 175 HB2 -0.01 0.02 -0.04 -0.04 2.71 2.64 2nefA4 ASP 175 HB3 -0.01 -0.06 0.04 -0.04 2.70 2.64 2nefA4 PRO 176 HA -0.01 0.11 0.40 -0.51 4.44 4.43 2nefA4 PRO 176 HB2 -0.01 0.03 0.12 -0.04 2.28 2.37 2nefA4 PRO 176 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 2nefA4 PRO 176 HG2 -0.01 0.04 -0.01 -0.04 2.03 2.01 2nefA4 PRO 176 HG3 -0.01 0.05 0.06 -0.04 2.03 2.09 2nefA4 PRO 176 HD2 -0.01 0.11 0.19 -0.04 3.68 3.94 2nefA4 PRO 176 HD3 -0.01 0.15 0.15 -0.04 3.65 3.90 2nefA4 GLU 177 H -0.01 0.01 -0.88 -0.55 8.60 7.17 2nefA4 GLU 177 HA -0.02 0.10 0.48 -0.75 4.29 4.10 2nefA4 GLU 177 HB2 -0.01 0.01 0.11 -0.04 2.09 2.16 2nefA4 GLU 177 HB3 -0.02 0.02 0.04 -0.04 1.99 1.99 2nefA4 GLU 177 HG2 -0.01 -0.09 -0.05 -0.04 2.34 2.15 2nefA4 GLU 177 HG3 -0.01 0.02 -0.01 -0.04 2.34 2.30 2nefA4 ARG 178 H -0.02 0.45 0.07 -0.55 8.46 8.40 2nefA4 ARG 178 HA -0.02 0.04 0.55 -0.75 4.34 4.15 2nefA4 ARG 178 HB2 -0.02 -0.00 0.05 -0.04 1.90 1.89 2nefA4 ARG 178 HB3 -0.03 -0.03 0.10 -0.04 1.80 1.80 2nefA4 ARG 178 HG2 -0.03 0.17 -0.17 -0.04 1.67 1.60 2nefA4 ARG 178 HG3 -0.02 -0.03 0.05 -0.04 1.67 1.63 2nefA4 ARG 178 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.14 2nefA4 ARG 178 HD3 -0.02 -0.02 0.01 -0.04 3.22 3.14 2nefA4 GLU 179 H -0.03 0.11 0.20 -0.55 8.60 8.34 2nefA4 GLU 179 HA -0.04 0.02 0.46 -0.75 4.29 3.98 2nefA4 GLU 179 HB2 -0.03 -0.03 0.14 -0.04 2.09 2.13 2nefA4 GLU 179 HB3 -0.03 -0.01 0.01 -0.04 1.99 1.92 2nefA4 GLU 179 HG2 -0.02 0.00 -0.01 -0.04 2.34 2.27 2nefA4 GLU 179 HG3 -0.02 0.06 0.13 -0.04 2.34 2.46 2nefA4 VAL 180 H -0.07 0.05 0.04 -0.55 8.24 7.71 2nefA4 VAL 180 HA -0.08 0.13 0.57 -0.75 4.13 4.00 2nefA4 VAL 180 HB -0.17 0.10 0.11 -0.04 2.12 2.12 2nefA4 VAL 180 HG13 -0.18 0.04 0.19 -0.04 0.97 0.99 2nefA4 VAL 180 HG23 -0.11 -0.01 0.03 -0.04 0.95 0.82 2nefA4 LEU 181 H -0.15 0.39 0.16 -0.55 8.37 8.22 2nefA4 LEU 181 HA -0.11 0.20 0.73 -0.75 4.35 4.42 2nefA4 LEU 181 HB2 -0.15 -0.01 0.04 -0.04 1.64 1.48 2nefA4 LEU 181 HB3 -0.19 -0.04 -0.11 -0.04 1.64 1.26 2nefA4 LEU 181 HG -0.08 -0.07 -0.24 -0.04 1.64 1.20 2nefA4 LEU 181 HD13 -0.08 0.01 -0.05 -0.04 0.93 0.76 2nefA4 LEU 181 HD23 -0.09 0.01 -0.17 -0.04 0.89 0.60 2nefA4 GLU 182 H -0.10 0.56 0.15 -0.55 8.60 8.66 2nefA4 GLU 182 HA -0.06 0.22 0.63 -0.75 4.29 4.33 2nefA4 GLU 182 HB2 0.05 -0.01 -0.35 -0.04 2.09 1.75 2nefA4 GLU 182 HB3 -0.01 -0.02 -0.17 -0.04 1.99 1.74 2nefA4 GLU 182 HG2 -0.04 0.27 0.18 -0.04 2.34 2.72 2nefA4 GLU 182 HG3 0.02 -0.08 -0.30 -0.04 2.34 1.94 2nefA4 TRP 183 H 0.27 0.48 0.06 -0.55 7.97 8.23 2nefA4 TRP 183 HA 0.07 0.05 0.36 -0.75 4.62 4.34 2nefA4 TRP 183 HB2 0.15 0.21 0.13 -0.04 3.23 3.68 2nefA4 TRP 183 HB3 0.23 -0.09 -0.17 -0.04 3.23 3.16 2nefA4 TRP 183 HD1 0.23 -0.04 -0.20 -0.04 7.22 7.17 2nefA4 TRP 183 HE1 0.08 0.01 -0.13 -0.04 10.20 10.12 2nefA4 TRP 183 HE3 0.16 0.20 0.02 -0.04 7.59 7.93 2nefA4 TRP 183 HZ2 -0.06 -0.02 -0.11 -0.04 7.44 7.21 2nefA4 TRP 183 HZ3 0.18 -0.02 -0.15 -0.04 7.13 7.10 2nefA4 TRP 183 HH2 0.25 -0.15 -0.31 -0.04 7.19 6.94 2nefA4 ARG 184 H 0.14 0.51 0.11 -0.55 8.46 8.66 2nefA4 ARG 184 HA 0.08 0.01 0.80 -0.75 4.34 4.48 2nefA4 ARG 184 HB2 0.01 0.06 0.09 -0.04 1.90 2.02 2nefA4 ARG 184 HB3 -0.00 0.08 0.31 -0.04 1.80 2.14 2nefA4 ARG 184 HG2 -0.01 -0.02 -0.18 -0.04 1.67 1.42 2nefA4 ARG 184 HG3 0.02 -0.02 -0.00 -0.04 1.67 1.63 2nefA4 ARG 184 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.17 2nefA4 ARG 184 HD3 0.00 -0.04 -0.03 -0.04 3.22 3.11 2nefA4 PHE 185 H 0.13 0.12 0.12 -0.55 8.34 8.16 2nefA4 PHE 185 HA -0.60 0.08 0.45 -0.75 4.62 3.80 2nefA4 PHE 185 HB2 -0.28 -0.02 0.08 -0.04 3.15 2.89 2nefA4 PHE 185 HB3 -0.17 0.00 0.16 -0.04 3.06 3.01 2nefA4 PHE 185 HD2 -0.43 0.02 -0.21 -0.04 7.28 6.62 2nefA4 PHE 185 HE2 -0.33 0.09 -0.15 -0.04 7.38 6.95 2nefA4 PHE 185 HZ -1.04 0.02 -0.07 -0.04 7.32 6.19 2nefA4 ASP 186 H -1.06 0.49 0.21 -0.55 8.40 7.49 2nefA4 ASP 186 HA -0.12 0.11 0.66 -0.75 4.63 4.53 2nefA4 ASP 186 HB2 -0.12 0.17 -0.31 -0.04 2.71 2.40 2nefA4 ASP 186 HB3 -0.20 0.01 0.18 -0.04 2.70 2.65 2nefA4 SER 187 H -0.73 0.21 0.05 -0.55 8.46 7.45 2nefA4 SER 187 HA -0.50 0.07 0.38 -0.75 4.49 3.68 2nefA4 SER 187 HB2 0.21 0.04 0.09 -0.04 3.95 4.26 2nefA4 SER 187 HB3 -0.40 0.02 0.13 -0.04 3.93 3.64 2nefA4 ARG 188 H -0.08 -0.03 -1.17 -0.55 8.46 6.62 2nefA4 ARG 188 HA 0.25 0.07 0.38 -0.75 4.34 4.29 2nefA4 ARG 188 HB2 0.12 0.06 0.02 -0.04 1.90 2.06 2nefA4 ARG 188 HB3 0.28 0.01 0.02 -0.04 1.80 2.07 2nefA4 ARG 188 HG2 0.08 -0.10 -0.05 -0.04 1.67 1.56 2nefA4 ARG 188 HG3 0.10 0.04 -0.01 -0.04 1.67 1.76 2nefA4 ARG 188 HD2 0.24 0.02 0.00 -0.04 3.22 3.44 2nefA4 ARG 188 HD3 0.19 -0.02 -0.09 -0.04 3.22 3.26 2nefA4 LEU 189 H -0.20 0.72 -0.07 -0.55 8.37 8.27 2nefA4 LEU 189 HA -0.77 -0.02 0.35 -0.75 4.35 3.15 2nefA4 LEU 189 HB2 -0.21 0.09 0.12 -0.04 1.64 1.59 2nefA4 LEU 189 HB3 -0.34 0.08 -0.09 -0.04 1.64 1.25 2nefA4 LEU 189 HG -0.01 -0.09 0.02 -0.04 1.64 1.52 2nefA4 LEU 189 HD13 -0.03 0.03 0.01 -0.04 0.93 0.90 2nefA4 LEU 189 HD23 -0.38 -0.04 0.08 -0.04 0.89 0.50 2nefA4 ALA 190 H -0.46 0.31 -1.16 -0.55 8.40 6.55 2nefA4 ALA 190 HA -0.40 0.04 0.39 -0.75 4.34 3.61 2nefA4 ALA 190 HB3 -0.65 -0.02 0.14 -0.04 1.41 0.83 2nefA4 PHE 191 H -0.71 0.13 -0.80 -0.55 8.34 6.41 2nefA4 PHE 191 HA 0.13 0.13 0.74 -0.75 4.62 4.87 2nefA4 PHE 191 HB2 0.24 0.03 0.00 -0.04 3.15 3.38 2nefA4 PHE 191 HB3 0.14 -0.05 0.14 -0.04 3.06 3.25 2nefA4 PHE 191 HD2 0.09 0.06 0.04 -0.04 7.28 7.44 2nefA4 PHE 191 HE2 0.06 -0.05 -0.03 -0.04 7.38 7.32 2nefA4 PHE 191 HZ 0.05 -0.04 -0.04 -0.04 7.32 7.24 2nefA4 HIS 192 H -0.61 0.37 0.02 -0.55 8.41 7.65 2nefA4 HIS 192 HA 0.01 0.14 0.54 -0.75 4.63 4.56 2nefA4 HIS 192 HB2 0.09 -0.13 0.04 -0.04 3.26 3.22 2nefA4 HIS 192 HB3 0.08 0.11 0.02 -0.04 3.20 3.37 2nefA4 HIS 192 HD2 0.01 -0.04 -0.11 -0.04 6.97 6.78 2nefA4 HIS 192 HE1 0.22 0.02 -0.08 -0.04 7.75 7.86 2nefA4 HIS 193 H 0.44 0.18 -0.00 -0.55 8.41 8.48 2nefA4 HIS 193 HA -0.00 0.19 0.67 -0.75 4.63 4.74 2nefA4 HIS 193 HB2 0.12 -0.07 0.04 -0.04 3.26 3.32 2nefA4 HIS 193 HB3 0.40 0.15 -0.11 -0.04 3.20 3.59 2nefA4 HIS 193 HD2 0.09 -0.02 0.07 -0.04 6.97 7.07 2nefA4 HIS 193 HE1 0.02 0.02 -0.05 -0.04 7.75 7.71 2nefA4 MET 194 H 0.11 0.24 0.08 -0.55 8.47 8.36 2nefA4 MET 194 HA -0.04 0.13 0.52 -0.75 4.52 4.37 2nefA4 MET 194 HB2 -0.02 -0.00 0.14 -0.04 2.15 2.23 2nefA4 MET 194 HB3 -0.18 0.07 0.01 -0.04 2.03 1.88 2nefA4 MET 194 HG2 0.13 -0.07 0.02 -0.04 2.63 2.68 2nefA4 MET 194 HG3 0.08 0.06 0.01 -0.04 2.56 2.67 2nefA4 MET 194 HE3 -0.01 0.00 -0.05 -0.04 2.10 2.01 2nefA4 ALA 195 H -0.02 0.18 0.01 -0.55 8.40 8.02 2nefA4 ALA 195 HA -0.25 0.05 0.30 -0.75 4.34 3.69 2nefA4 ALA 195 HB3 0.11 0.04 -0.08 -0.04 1.41 1.44 2nefA4 ARG 196 H -0.19 0.03 -0.71 -0.55 8.46 7.04 2nefA4 ARG 196 HA -0.67 0.03 0.33 -0.75 4.34 3.28 2nefA4 ARG 196 HB2 -0.36 -0.02 -0.01 -0.04 1.90 1.47 2nefA4 ARG 196 HB3 -0.80 0.13 -0.01 -0.04 1.80 1.08 2nefA4 ARG 196 HG2 -0.43 0.06 -0.14 -0.04 1.67 1.12 2nefA4 ARG 196 HG3 -0.57 -0.04 0.01 -0.04 1.67 1.03 2nefA4 ARG 196 HD2 0.12 -0.02 -0.04 -0.04 3.22 3.24 2nefA4 ARG 196 HD3 -0.17 0.01 -0.06 -0.04 3.22 2.96 2nefA4 GLU 197 H -0.30 0.29 -0.19 -0.55 8.60 7.85 2nefA4 GLU 197 HA -0.22 0.02 0.40 -0.75 4.29 3.74 2nefA4 GLU 197 HB2 -0.15 -0.02 0.18 -0.04 2.09 2.06 2nefA4 GLU 197 HB3 -0.15 0.03 0.08 -0.04 1.99 1.91 2nefA4 GLU 197 HG2 -0.07 -0.07 0.03 -0.04 2.34 2.20 2nefA4 GLU 197 HG3 -0.10 0.04 0.12 -0.04 2.34 2.36 2nefA4 LEU 198 H -0.32 0.21 -0.71 -0.55 8.37 7.01 2nefA4 LEU 198 HA -0.19 0.04 0.54 -0.75 4.35 3.97 2nefA4 LEU 198 HB2 -0.54 0.16 0.18 -0.04 1.64 1.40 2nefA4 LEU 198 HB3 -0.71 -0.02 0.02 -0.04 1.64 0.89 2nefA4 LEU 198 HG -0.20 -0.01 -0.02 -0.04 1.64 1.37 2nefA4 LEU 198 HD13 -0.32 -0.04 -0.21 -0.04 0.93 0.31 2nefA4 LEU 198 HD23 -0.27 -0.02 -0.02 -0.04 0.89 0.54 2nefA4 HIS 199 H -0.67 0.24 -0.02 -0.55 8.41 7.41 2nefA4 HIS 199 HA -0.07 0.21 0.63 -0.75 4.63 4.64 2nefA4 HIS 199 HB2 -0.01 -0.03 0.02 -0.04 3.26 3.20 2nefA4 HIS 199 HB3 -0.02 0.08 -0.09 -0.04 3.20 3.13 2nefA4 HIS 199 HD2 0.01 0.03 -0.10 -0.04 6.97 6.86 2nefA4 HIS 199 HE1 0.14 -0.05 0.03 -0.04 7.75 7.84 2nefA4 PRO 200 HA -0.30 -0.09 0.38 -0.51 4.44 3.92 2nefA4 PRO 200 HB2 -0.02 0.07 0.20 -0.04 2.28 2.48 2nefA4 PRO 200 HB3 -0.16 -0.05 0.06 -0.04 2.02 1.83 2nefA4 PRO 200 HG2 -0.11 -0.02 0.07 -0.04 2.03 1.93 2nefA4 PRO 200 HG3 -0.27 0.12 0.12 -0.04 2.03 1.96 2nefA4 PRO 200 HD2 -0.05 0.07 0.10 -0.04 3.68 3.76 2nefA4 PRO 200 HD3 -0.15 0.32 -0.13 -0.04 3.65 3.65 2nefA4 GLU 201 H 0.42 0.07 0.29 -0.55 8.60 8.83 2nefA4 GLU 201 HA -0.02 0.25 0.89 -0.75 4.29 4.65 2nefA4 GLU 201 HB2 -0.04 0.10 0.02 -0.04 2.09 2.13 2nefA4 GLU 201 HB3 -0.12 -0.17 0.22 -0.04 1.99 1.88 2nefA4 GLU 201 HG2 -0.88 -0.02 -0.16 -0.04 2.34 1.24 2nefA4 GLU 201 HG3 -0.24 0.04 0.03 -0.04 2.34 2.12 2nefA4 TYR 202 H 0.36 0.11 0.14 -0.55 8.29 8.35 2nefA4 TYR 202 HA 0.03 0.15 0.46 -0.75 4.56 4.45 2nefA4 TYR 202 HB2 -0.17 -0.02 0.02 -0.04 3.06 2.85 2nefA4 TYR 202 HB3 -0.08 0.01 0.14 -0.04 2.98 3.01 2nefA4 TYR 202 HD2 0.09 -0.01 0.06 -0.04 7.15 7.24 2nefA4 TYR 202 HE2 0.04 0.02 0.02 -0.04 6.85 6.88 2nefA4 PHE 203 H 0.49 -0.01 -1.05 -0.55 8.34 7.21 2nefA4 PHE 203 HA 0.09 0.06 0.60 -0.75 4.62 4.62 2nefA4 PHE 203 HB2 0.05 0.08 -0.19 -0.04 3.15 3.06 2nefA4 PHE 203 HB3 0.06 -0.05 -0.10 -0.04 3.06 2.93 2nefA4 PHE 203 HD2 0.13 -0.13 -0.06 -0.04 7.28 7.18 2nefA4 PHE 203 HE2 0.19 0.06 -0.03 -0.04 7.38 7.55 2nefA4 PHE 203 HZ 0.12 0.01 0.02 -0.04 7.32 7.43 2nefA4 LYS 204 H 0.13 0.04 0.04 -0.55 8.42 8.07 2nefA4 LYS 204 HA 0.06 0.07 0.24 -0.75 4.32 3.94 2nefA4 LYS 204 HB2 0.07 -0.09 0.18 -0.04 1.87 2.00 2nefA4 LYS 204 HB3 0.04 0.02 0.09 -0.04 1.79 1.90 2nefA4 LYS 204 HG2 0.03 0.05 0.05 -0.04 1.46 1.54 2nefA4 LYS 204 HG3 0.05 -0.00 0.11 -0.04 1.46 1.58 2nefA4 LYS 204 HD2 0.02 0.00 0.04 -0.04 1.69 1.72 2nefA4 LYS 204 HD3 0.03 -0.02 0.06 -0.04 1.68 1.70 2nefA4 LYS 204 HE2 0.02 -0.01 0.03 -0.04 2.99 2.99 2nefA4 LYS 204 HE3 0.02 0.03 0.02 -0.04 2.99 3.02 2nefA4 ASN 205 H 0.07 0.01 -0.00 -0.55 8.53 8.06 2nefA4 ASN 205 HA 0.03 -0.04 0.33 -0.75 4.76 4.34 2nefA4 ASN 205 HB2 0.04 0.02 0.10 -0.04 2.88 3.00 2nefA4 ASN 205 HB3 0.03 0.02 0.03 -0.04 2.79 2.82 2nefA4 ASN 205 HD21 0.02 -0.01 0.02 -0.04 7.03 7.02 2nefA4 ASN 205 HD22 0.02 0.03 0.03 -0.04 7.74 7.77 2nefA4 ALA 206 H 0.03 0.04 0.19 -0.55 8.40 8.11 2nefA4 ALA 206 HA 0.04 0.27 0.39 -0.75 4.34 4.29 2nefA4 ALA 206 HB3 0.01 0.01 0.13 -0.04 1.41 1.52