============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TYR 3 0.840 47.276 40.741 65.623 -99.200 -91.000 PHE 11 1.000 40.077 29.061 63.246 -99.200 -91.000 TYR 16 0.840 31.872 35.024 74.487 -99.200 -91.000 TYR 17 0.840 29.191 34.786 70.304 -99.200 -91.000 TYR 30 0.840 21.060 41.007 98.052 -99.200 -91.000 TYR 32 0.840 29.475 45.311 93.931 -99.200 -91.000 HIS 38 0.900 26.792 51.930 87.963 -99.200 -91.000 TYR 39 0.840 31.261 45.554 88.826 -99.200 -91.000 PHE 42 1.000 22.364 38.204 90.195 -99.200 -91.000 HIS 45 0.900 21.675 25.652 92.406 -99.200 -91.000 PHE 48 1.000 28.957 33.610 97.264 -99.200 -91.000 PHE 54 1.000 28.240 46.535 80.591 -99.200 -91.000 PHE 72 1.000 22.692 32.990 77.948 -99.200 -91.000 PHE 81 1.000 32.754 40.764 85.217 -99.200 -91.000 TYR 83 0.840 31.858 41.777 80.082 -99.200 -91.000 TYR 94 0.840 3.744 33.129 79.463 -99.200 -91.000 TYR 95 0.840 1.278 22.289 78.637 -99.200 -91.000 TYR 97 0.840 5.037 27.458 71.131 -99.200 -91.000 PHE 103 1.000 18.599 32.123 63.193 -99.200 -91.000 TYR 114 0.840 21.041 25.612 53.444 -99.200 -91.000 HIS 116 0.900 17.780 25.189 59.234 -99.200 -91.000 HIS 120 0.900 15.828 31.460 69.595 -99.200 -91.000 TYR 121 0.840 9.676 25.939 69.377 -99.200 -91.000 TYR 123 0.840 10.648 27.518 75.652 -99.200 -91.000 PHE 134 1.000 26.831 31.729 74.355 -99.200 -91.000 TYR 139 0.840 20.033 26.190 64.673 -99.200 -91.000 PHE 144 1.000 22.548 26.165 59.207 -99.200 -91.000 TYR 147 0.840 32.145 33.293 64.405 -99.200 -91.000 PHE 150 1.000 39.448 35.538 57.809 -99.200 -91.000 TYR 165 0.840 16.512 47.061 61.107 -99.200 -91.000 TYR 166 0.840 16.685 45.618 69.255 -99.200 -91.000 PHE 168 1.000 21.975 40.238 68.148 -99.200 -91.000 HIS 177 0.900 28.351 49.383 73.602 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m4vA1 ALA 5 HA -0.03 -0.07 0.19 -0.75 4.34 3.67 1m4vA1 ALA 5 HB3 -0.10 -0.01 0.00 -0.04 1.41 1.27 1m4vA1 LYS 6 H -0.15 0.10 0.11 -0.55 8.42 7.93 1m4vA1 LYS 6 HA 0.03 0.15 0.82 -0.75 4.32 4.56 1m4vA1 LYS 6 HB2 -0.03 0.01 0.05 -0.04 1.87 1.86 1m4vA1 LYS 6 HB3 -0.08 -0.03 0.12 -0.04 1.79 1.76 1m4vA1 LYS 6 HG2 -0.03 -0.03 -0.05 -0.04 1.46 1.32 1m4vA1 LYS 6 HG3 -0.04 -0.00 -0.32 -0.04 1.46 1.06 1m4vA1 LYS 6 HD2 0.04 -0.05 0.14 -0.04 1.69 1.78 1m4vA1 LYS 6 HD3 0.01 0.00 0.04 -0.04 1.68 1.69 1m4vA1 LYS 6 HE2 0.01 -0.01 0.04 -0.04 2.99 2.99 1m4vA1 LYS 6 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.91 1m4vA1 TYR 7 H 0.16 0.21 0.21 -0.55 8.29 8.32 1m4vA1 TYR 7 HA -0.00 0.21 0.98 -0.75 4.56 4.99 1m4vA1 TYR 7 HB2 0.01 -0.02 0.03 -0.04 3.06 3.03 1m4vA1 TYR 7 HB3 0.01 -0.02 -0.01 -0.04 2.98 2.92 1m4vA1 TYR 7 HD2 0.01 0.03 -0.10 -0.04 7.15 7.04 1m4vA1 TYR 7 HE2 0.01 0.07 -0.09 -0.04 6.85 6.80 1m4vA1 GLU 8 H 0.09 0.27 0.19 -0.55 8.60 8.60 1m4vA1 GLU 8 HA -0.00 0.17 0.98 -0.75 4.29 4.69 1m4vA1 GLU 8 HB2 0.00 0.03 0.03 -0.04 2.09 2.11 1m4vA1 GLU 8 HB3 -0.02 0.00 0.08 -0.04 1.99 2.01 1m4vA1 GLU 8 HG2 -0.01 0.09 -0.25 -0.04 2.34 2.12 1m4vA1 GLU 8 HG3 -0.02 -0.03 -0.23 -0.04 2.34 2.03 1m4vA1 ASN 9 H -0.08 0.17 0.16 -0.55 8.53 8.23 1m4vA1 ASN 9 HA -0.03 0.03 0.34 -0.75 4.76 4.34 1m4vA1 ASN 9 HB2 0.03 0.16 -0.03 -0.04 2.88 3.01 1m4vA1 ASN 9 HB3 0.04 0.01 0.20 -0.04 2.79 3.01 1m4vA1 ASN 9 HD21 -0.01 0.02 -0.05 -0.04 7.03 6.95 1m4vA1 ASN 9 HD22 0.01 0.06 -0.13 -0.04 7.74 7.64 1m4vA1 VAL 10 H 0.11 0.10 -0.34 -0.55 8.24 7.55 1m4vA1 VAL 10 HA 0.07 0.26 1.03 -0.75 4.13 4.74 1m4vA1 VAL 10 HB -0.03 -0.15 0.05 -0.04 2.12 1.95 1m4vA1 VAL 10 HG13 0.09 0.11 -0.09 -0.04 0.97 1.04 1m4vA1 VAL 10 HG23 0.04 -0.02 -0.14 -0.04 0.95 0.79 1m4vA1 THR 11 H -0.12 0.23 0.14 -0.55 8.28 7.98 1m4vA1 THR 11 HA -0.29 0.18 0.79 -0.75 4.39 4.32 1m4vA1 THR 11 HB -1.46 0.05 0.07 -0.04 4.32 2.94 1m4vA1 THR 11 HG23 -0.61 0.03 -0.12 -0.04 1.22 0.48 1m4vA1 LYS 12 H -0.14 0.10 -0.10 -0.55 8.42 7.73 1m4vA1 LYS 12 HA -0.06 0.11 0.34 -0.75 4.32 3.95 1m4vA1 LYS 12 HB2 -0.08 0.08 0.04 -0.04 1.87 1.87 1m4vA1 LYS 12 HB3 -0.09 0.01 0.10 -0.04 1.79 1.77 1m4vA1 LYS 12 HG2 -0.20 -0.10 -0.03 -0.04 1.46 1.09 1m4vA1 LYS 12 HG3 -0.18 0.07 -0.18 -0.04 1.46 1.13 1m4vA1 LYS 12 HD2 -0.23 0.05 -0.04 -0.04 1.69 1.42 1m4vA1 LYS 12 HD3 -0.27 -0.00 -0.01 -0.04 1.68 1.35 1m4vA1 LYS 12 HE2 -1.22 0.04 -0.05 -0.04 2.99 1.73 1m4vA1 LYS 12 HE3 -1.11 -0.05 -0.06 -0.04 2.99 1.74 1m4vA1 ASP 13 H -0.09 0.11 -0.31 -0.55 8.40 7.56 1m4vA1 ASP 13 HA -0.06 0.13 0.50 -0.75 4.63 4.45 1m4vA1 ASP 13 HB2 -0.00 0.02 0.06 -0.04 2.71 2.74 1m4vA1 ASP 13 HB3 -0.02 0.06 0.04 -0.04 2.70 2.74 1m4vA1 ILE 14 H -0.12 0.12 -0.13 -0.55 8.25 7.57 1m4vA1 ILE 14 HA -0.21 0.11 0.51 -0.75 4.18 3.84 1m4vA1 ILE 14 HB 0.04 0.05 0.06 -0.04 1.89 2.00 1m4vA1 ILE 14 HG12 -0.38 -0.14 0.14 -0.04 1.49 1.07 1m4vA1 ILE 14 HG13 -0.47 0.15 -0.05 -0.04 1.21 0.81 1m4vA1 ILE 14 HG23 0.11 -0.01 0.06 -0.04 0.93 1.05 1m4vA1 ILE 14 HD13 -0.61 -0.00 -0.24 -0.04 0.88 -0.01 1m4vA1 PHE 15 H -0.11 0.53 -0.14 -0.55 8.34 8.07 1m4vA1 PHE 15 HA -0.04 0.15 0.53 -0.75 4.62 4.51 1m4vA1 PHE 15 HB2 -0.05 0.02 0.08 -0.04 3.15 3.17 1m4vA1 PHE 15 HB3 -0.03 -0.02 0.01 -0.04 3.06 2.99 1m4vA1 PHE 15 HD2 -0.03 0.02 -0.09 -0.04 7.28 7.13 1m4vA1 PHE 15 HE2 -0.05 0.07 -0.02 -0.04 7.38 7.34 1m4vA1 PHE 15 HZ -0.07 0.01 -0.02 -0.04 7.32 7.21 1m4vA1 ASP 16 H 0.03 0.36 -0.28 -0.55 8.40 7.96 1m4vA1 ASP 16 HA 0.05 0.03 0.44 -0.75 4.63 4.40 1m4vA1 ASP 16 HB2 -0.03 0.10 0.23 -0.04 2.71 2.98 1m4vA1 ASP 16 HB3 -0.01 -0.04 0.01 -0.04 2.70 2.62 1m4vA1 LEU 17 H -0.11 0.39 -0.23 -0.55 8.37 7.87 1m4vA1 LEU 17 HA -0.00 -0.01 0.42 -0.75 4.35 4.01 1m4vA1 LEU 17 HB2 -0.69 0.13 0.16 -0.04 1.64 1.20 1m4vA1 LEU 17 HB3 -0.40 -0.02 -0.05 -0.04 1.64 1.13 1m4vA1 LEU 17 HG -0.12 0.18 0.04 -0.04 1.64 1.69 1m4vA1 LEU 17 HD13 -0.10 -0.00 -0.19 -0.04 0.93 0.59 1m4vA1 LEU 17 HD23 0.03 -0.04 -0.05 -0.04 0.89 0.78 1m4vA1 ARG 18 H -0.08 0.45 -0.28 -0.55 8.46 8.00 1m4vA1 ARG 18 HA 0.29 0.01 0.32 -0.75 4.34 4.20 1m4vA1 ARG 18 HB2 0.24 0.06 0.12 -0.04 1.90 2.28 1m4vA1 ARG 18 HB3 0.11 0.12 0.18 -0.04 1.80 2.16 1m4vA1 ARG 18 HG2 0.08 -0.04 -0.28 -0.04 1.67 1.39 1m4vA1 ARG 18 HG3 0.16 0.04 -0.04 -0.04 1.67 1.78 1m4vA1 ARG 18 HD2 -0.03 -0.03 -0.08 -0.04 3.22 3.04 1m4vA1 ARG 18 HD3 0.00 0.06 -0.05 -0.04 3.22 3.19 1m4vA1 ASP 19 H 0.07 0.50 -0.19 -0.55 8.40 8.23 1m4vA1 ASP 19 HA 0.05 0.03 0.33 -0.75 4.63 4.29 1m4vA1 ASP 19 HB2 0.07 0.09 0.13 -0.04 2.71 2.95 1m4vA1 ASP 19 HB3 0.05 -0.05 -0.00 -0.04 2.70 2.65 1m4vA1 TYR 20 H 0.16 0.43 -0.29 -0.55 8.29 8.04 1m4vA1 TYR 20 HA 0.00 0.03 0.45 -0.75 4.56 4.30 1m4vA1 TYR 20 HB2 -0.07 0.01 0.13 -0.04 3.06 3.10 1m4vA1 TYR 20 HB3 -0.16 0.08 0.22 -0.04 2.98 3.07 1m4vA1 TYR 20 HD2 -0.73 0.02 -0.02 -0.04 7.15 6.38 1m4vA1 TYR 20 HE2 -0.23 -0.01 -0.05 -0.04 6.85 6.52 1m4vA1 TYR 21 H 0.22 0.63 0.01 -0.55 8.29 8.59 1m4vA1 TYR 21 HA -0.60 0.05 0.44 -0.75 4.56 3.69 1m4vA1 TYR 21 HB2 0.08 0.13 0.03 -0.04 3.06 3.25 1m4vA1 TYR 21 HB3 -0.20 -0.05 -0.06 -0.04 2.98 2.63 1m4vA1 TYR 21 HD2 -0.19 0.11 0.04 -0.04 7.15 7.06 1m4vA1 TYR 21 HE2 0.17 -0.06 -0.09 -0.04 6.85 6.83 1m4vA1 SER 22 H 0.06 0.38 -0.44 -0.55 8.46 7.91 1m4vA1 SER 22 HA 0.00 0.10 0.80 -0.75 4.49 4.64 1m4vA1 SER 22 HB2 0.03 -0.10 0.11 -0.04 3.95 3.94 1m4vA1 SER 22 HB3 0.06 -0.04 0.01 -0.04 3.93 3.92 1m4vA1 GLY 23 H 0.04 0.25 -0.45 -0.55 8.43 7.72 1m4vA1 GLY 23 HA2 0.04 -0.01 0.53 -0.51 4.01 4.06 1m4vA1 GLY 23 HA3 0.03 0.08 0.39 -0.51 4.01 4.00 1m4vA1 ALA 24 H 0.00 0.03 0.16 -0.55 8.40 8.04 1m4vA1 ALA 24 HA 0.03 0.09 0.48 -0.75 4.34 4.18 1m4vA1 ALA 24 HB3 -0.04 -0.01 0.09 -0.04 1.41 1.41 1m4vA1 SER 25 H -0.06 0.28 0.28 -0.55 8.46 8.41 1m4vA1 SER 25 HA -0.44 0.21 0.77 -0.75 4.49 4.28 1m4vA1 SER 25 HB2 -0.99 -0.03 0.05 -0.04 3.95 2.93 1m4vA1 SER 25 HB3 -0.75 0.11 -0.13 -0.04 3.93 3.13 1m4vA1 LYS 26 H -0.53 0.61 0.33 -0.55 8.42 8.27 1m4vA1 LYS 26 HA -0.11 0.11 0.73 -0.75 4.32 4.30 1m4vA1 LYS 26 HB2 -0.13 0.05 -0.30 -0.04 1.87 1.44 1m4vA1 LYS 26 HB3 -0.17 -0.04 -0.09 -0.04 1.79 1.45 1m4vA1 LYS 26 HG2 -0.07 0.05 -0.15 -0.04 1.46 1.26 1m4vA1 LYS 26 HG3 -0.06 0.01 0.09 -0.04 1.46 1.46 1m4vA1 LYS 26 HD2 -0.06 0.01 -0.07 -0.04 1.69 1.52 1m4vA1 LYS 26 HD3 -0.06 -0.03 -0.13 -0.04 1.68 1.42 1m4vA1 LYS 26 HE2 -0.04 -0.00 -0.01 -0.04 2.99 2.89 1m4vA1 LYS 26 HE3 -0.02 0.00 -0.05 -0.04 2.99 2.88 1m4vA1 GLU 27 H -0.04 0.21 0.17 -0.55 8.60 8.39 1m4vA1 GLU 27 HA -0.04 0.40 1.20 -0.75 4.29 5.09 1m4vA1 GLU 27 HB2 0.14 -0.01 -0.03 -0.04 2.09 2.14 1m4vA1 GLU 27 HB3 0.03 -0.02 0.09 -0.04 1.99 2.06 1m4vA1 GLU 27 HG2 0.02 -0.05 -0.52 -0.04 2.34 1.74 1m4vA1 GLU 27 HG3 0.05 0.05 -0.17 -0.04 2.34 2.23 1m4vA1 LEU 28 H -0.08 0.69 0.29 -0.55 8.37 8.72 1m4vA1 LEU 28 HA -0.02 0.14 0.78 -0.75 4.35 4.49 1m4vA1 LEU 28 HB2 -0.20 -0.07 0.11 -0.04 1.64 1.44 1m4vA1 LEU 28 HB3 -0.09 0.04 -0.06 -0.04 1.64 1.50 1m4vA1 LEU 28 HG -0.15 0.03 -0.17 -0.04 1.64 1.31 1m4vA1 LEU 28 HD13 -0.17 0.00 -0.19 -0.04 0.93 0.53 1m4vA1 LEU 28 HD23 -0.02 0.03 -0.23 -0.04 0.89 0.62 1m4vA1 LYS 29 H 0.01 0.21 0.09 -0.55 8.42 8.17 1m4vA1 LYS 29 HA 0.00 0.07 0.91 -0.75 4.32 4.54 1m4vA1 LYS 29 HB2 0.02 0.03 0.08 -0.04 1.87 1.96 1m4vA1 LYS 29 HB3 0.02 0.01 -0.02 -0.04 1.79 1.76 1m4vA1 LYS 29 HG2 0.01 -0.03 -0.09 -0.04 1.46 1.32 1m4vA1 LYS 29 HG3 0.01 0.01 -0.20 -0.04 1.46 1.25 1m4vA1 LYS 29 HD2 0.00 0.00 -0.04 -0.04 1.69 1.61 1m4vA1 LYS 29 HD3 0.01 0.03 -0.01 -0.04 1.68 1.66 1m4vA1 LYS 29 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.96 1m4vA1 LYS 29 HE3 0.01 0.01 -0.03 -0.04 2.99 2.95 1m4vA1 ASN 30 H 0.02 0.07 0.09 -0.55 8.53 8.16 1m4vA1 ASN 30 HA 0.04 -0.04 0.30 -0.75 4.76 4.30 1m4vA1 ASN 30 HB2 0.03 -0.03 0.02 -0.04 2.88 2.85 1m4vA1 ASN 30 HB3 0.02 0.09 -0.03 -0.04 2.79 2.83 1m4vA1 ASN 30 HD21 0.02 -0.02 0.05 -0.04 7.03 7.04 1m4vA1 ASN 30 HD22 0.02 0.02 0.06 -0.04 7.74 7.79 1m4vA1 VAL 31 H 0.06 0.67 0.10 -0.55 8.24 8.53 1m4vA1 VAL 31 HA 0.09 0.19 0.94 -0.75 4.13 4.59 1m4vA1 VAL 31 HB 0.30 0.02 -0.02 -0.04 2.12 2.37 1m4vA1 VAL 31 HG13 0.02 0.02 -0.28 -0.04 0.97 0.69 1m4vA1 VAL 31 HG23 0.02 0.03 -0.26 -0.04 0.95 0.69 1m4vA1 THR 32 H 0.13 0.20 0.20 -0.55 8.28 8.26 1m4vA1 THR 32 HA -0.01 0.25 0.99 -0.75 4.39 4.87 1m4vA1 THR 32 HB -0.01 0.01 0.12 -0.04 4.32 4.39 1m4vA1 THR 32 HG23 -0.36 0.00 -0.34 -0.04 1.22 0.48 1m4vA1 GLY 33 H -0.18 0.75 0.27 -0.55 8.43 8.72 1m4vA1 GLY 33 HA2 -1.12 0.25 0.83 -0.51 4.01 3.46 1m4vA1 GLY 33 HA3 -0.83 -0.01 0.21 -0.51 4.01 2.87 1m4vA1 TYR 34 H -0.22 0.55 0.33 -0.55 8.29 8.39 1m4vA1 TYR 34 HA -0.07 0.30 1.05 -0.75 4.56 5.09 1m4vA1 TYR 34 HB2 -0.08 -0.01 0.24 -0.04 3.06 3.17 1m4vA1 TYR 34 HB3 -0.02 0.04 0.07 -0.04 2.98 3.03 1m4vA1 TYR 34 HD2 -0.06 0.11 0.01 -0.04 7.15 7.17 1m4vA1 TYR 34 HE2 -0.02 -0.03 -0.05 -0.04 6.85 6.72 1m4vA1 ARG 35 H 0.04 0.64 0.37 -0.55 8.46 8.96 1m4vA1 ARG 35 HA 0.05 0.26 0.88 -0.75 4.34 4.78 1m4vA1 ARG 35 HB2 -0.01 0.02 0.08 -0.04 1.90 1.95 1m4vA1 ARG 35 HB3 0.04 -0.02 0.12 -0.04 1.80 1.91 1m4vA1 ARG 35 HG2 0.04 -0.17 0.05 -0.04 1.67 1.55 1m4vA1 ARG 35 HG3 -0.01 -0.07 0.02 -0.04 1.67 1.57 1m4vA1 ARG 35 HD2 -0.00 0.51 0.02 -0.04 3.22 3.70 1m4vA1 ARG 35 HD3 0.03 -0.17 -0.09 -0.04 3.22 2.96 1m4vA1 TYR 36 H -0.02 0.52 0.39 -0.55 8.29 8.63 1m4vA1 TYR 36 HA 0.07 0.05 0.52 -0.75 4.56 4.44 1m4vA1 TYR 36 HB2 0.04 -0.03 0.13 -0.04 3.06 3.15 1m4vA1 TYR 36 HB3 0.04 0.16 -0.21 -0.04 2.98 2.93 1m4vA1 TYR 36 HD2 0.05 0.11 -0.31 -0.04 7.15 6.96 1m4vA1 TYR 36 HE2 -0.07 -0.02 -0.19 -0.04 6.85 6.53 1m4vA1 SER 37 H 0.21 0.20 0.23 -0.55 8.46 8.55 1m4vA1 SER 37 HA -0.05 0.27 1.15 -0.75 4.49 5.11 1m4vA1 SER 37 HB2 0.05 -0.05 0.03 -0.04 3.95 3.94 1m4vA1 SER 37 HB3 -0.23 -0.02 -0.02 -0.04 3.93 3.61 1m4vA1 LYS 38 H 0.01 0.68 0.21 -0.55 8.42 8.77 1m4vA1 LYS 38 HA 0.07 0.05 0.67 -0.75 4.32 4.35 1m4vA1 LYS 38 HB2 0.23 0.11 -0.21 -0.04 1.87 1.96 1m4vA1 LYS 38 HB3 0.24 0.01 -0.02 -0.04 1.79 1.98 1m4vA1 LYS 38 HG2 0.06 -0.01 -0.23 -0.04 1.46 1.24 1m4vA1 LYS 38 HG3 0.05 -0.01 0.03 -0.04 1.46 1.49 1m4vA1 LYS 38 HD2 0.04 0.02 -0.06 -0.04 1.69 1.65 1m4vA1 LYS 38 HD3 0.03 0.00 -0.08 -0.04 1.68 1.58 1m4vA1 LYS 38 HE2 0.00 -0.01 -0.06 -0.04 2.99 2.88 1m4vA1 LYS 38 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1m4vA1 GLY 39 H 0.02 0.18 0.13 -0.55 8.43 8.21 1m4vA1 GLY 39 HA2 0.00 0.05 0.34 -0.51 4.01 3.90 1m4vA1 GLY 39 HA3 0.02 0.12 0.43 -0.51 4.01 4.07 1m4vA1 GLY 40 H -0.08 0.06 -0.21 -0.55 8.43 7.66 1m4vA1 GLY 40 HA2 -0.10 -0.00 0.27 -0.51 4.01 3.67 1m4vA1 GLY 40 HA3 -0.05 0.17 0.64 -0.51 4.01 4.25 1m4vA1 LYS 41 H -0.13 0.29 -0.47 -0.55 8.42 7.56 1m4vA1 LYS 41 HA -0.32 0.16 0.86 -0.75 4.32 4.27 1m4vA1 LYS 41 HB2 -0.03 0.14 0.06 -0.04 1.87 1.99 1m4vA1 LYS 41 HB3 -0.54 0.01 0.01 -0.04 1.79 1.23 1m4vA1 LYS 41 HG2 -0.08 -0.00 -0.05 -0.04 1.46 1.28 1m4vA1 LYS 41 HG3 -0.03 0.06 -0.15 -0.04 1.46 1.30 1m4vA1 LYS 41 HD2 0.14 0.02 -0.03 -0.04 1.69 1.78 1m4vA1 LYS 41 HD3 0.08 -0.02 -0.03 -0.04 1.68 1.67 1m4vA1 LYS 41 HE2 0.09 -0.03 -0.03 -0.04 2.99 2.98 1m4vA1 LYS 41 HE3 0.06 0.02 -0.02 -0.04 2.99 3.01 1m4vA1 HIS 42 H -0.47 0.23 0.24 -0.55 8.41 7.87 1m4vA1 HIS 42 HA -0.27 0.21 1.10 -0.75 4.63 4.92 1m4vA1 HIS 42 HB2 -0.27 0.01 0.12 -0.04 3.26 3.07 1m4vA1 HIS 42 HB3 -0.17 0.12 0.01 -0.04 3.20 3.11 1m4vA1 HIS 42 HD2 -0.14 0.01 -0.00 -0.04 6.97 6.79 1m4vA1 HIS 42 HE1 -0.03 -0.02 -0.12 -0.04 7.75 7.54 1m4vA1 TYR 43 H -0.22 0.72 0.43 -0.55 8.29 8.67 1m4vA1 TYR 43 HA -0.09 0.23 1.19 -0.75 4.56 5.14 1m4vA1 TYR 43 HB2 -0.94 -0.00 -0.08 -0.04 3.06 1.99 1m4vA1 TYR 43 HB3 -0.10 -0.00 -0.01 -0.04 2.98 2.83 1m4vA1 TYR 43 HD2 -0.15 0.05 -0.27 -0.04 7.15 6.75 1m4vA1 TYR 43 HE2 0.01 0.01 -0.13 -0.04 6.85 6.71 1m4vA1 LEU 44 H 0.18 0.56 0.34 -0.55 8.37 8.89 1m4vA1 LEU 44 HA -0.02 0.30 0.64 -0.75 4.35 4.51 1m4vA1 LEU 44 HB2 0.27 -0.05 0.03 -0.04 1.64 1.85 1m4vA1 LEU 44 HB3 -0.20 -0.03 -0.15 -0.04 1.64 1.22 1m4vA1 LEU 44 HG 0.04 -0.03 -0.33 -0.04 1.64 1.28 1m4vA1 LEU 44 HD13 0.20 -0.02 -0.16 -0.04 0.93 0.91 1m4vA1 LEU 44 HD23 -0.08 0.04 -0.25 -0.04 0.89 0.55 1m4vA1 ILE 45 H -0.01 0.59 0.29 -0.55 8.25 8.57 1m4vA1 ILE 45 HA 0.20 0.26 1.16 -0.75 4.18 5.04 1m4vA1 ILE 45 HB 0.24 -0.03 -0.00 -0.04 1.89 2.05 1m4vA1 ILE 45 HG12 -0.10 -0.04 -0.06 -0.04 1.49 1.24 1m4vA1 ILE 45 HG13 -0.00 0.02 -0.20 -0.04 1.21 0.98 1m4vA1 ILE 45 HG23 0.09 0.07 0.12 -0.04 0.93 1.17 1m4vA1 ILE 45 HD13 0.12 0.07 -0.08 -0.04 0.88 0.95 1m4vA1 PHE 46 H 0.39 0.68 0.39 -0.55 8.34 9.25 1m4vA1 PHE 46 HA 0.16 0.28 1.08 -0.75 4.62 5.39 1m4vA1 PHE 46 HB2 0.10 -0.02 -0.03 -0.04 3.15 3.15 1m4vA1 PHE 46 HB3 0.09 -0.02 -0.02 -0.04 3.06 3.06 1m4vA1 PHE 46 HD2 0.06 0.08 -0.31 -0.04 7.28 7.07 1m4vA1 PHE 46 HE2 0.03 0.03 -0.31 -0.04 7.38 7.09 1m4vA1 PHE 46 HZ 0.02 0.00 -0.21 -0.04 7.32 7.09 1m4vA1 ASP 47 H 0.30 0.29 0.24 -0.55 8.40 8.68 1m4vA1 ASP 47 HA 0.32 0.42 0.90 -0.75 4.63 5.52 1m4vA1 ASP 47 HB2 0.68 0.06 -0.08 -0.04 2.71 3.33 1m4vA1 ASP 47 HB3 0.27 -0.01 0.04 -0.04 2.70 2.96 1m4vA1 LYS 48 H 0.01 0.50 0.19 -0.55 8.42 8.56 1m4vA1 LYS 48 HA -0.11 0.01 0.50 -0.75 4.32 3.97 1m4vA1 LYS 48 HB2 -0.01 0.17 -0.07 -0.04 1.87 1.92 1m4vA1 LYS 48 HB3 -0.03 0.00 -0.04 -0.04 1.79 1.68 1m4vA1 LYS 48 HG2 -0.83 -0.00 -0.11 -0.04 1.46 0.48 1m4vA1 LYS 48 HG3 -0.37 -0.03 0.14 -0.04 1.46 1.16 1m4vA1 LYS 48 HD2 -0.06 0.06 -0.01 -0.04 1.69 1.65 1m4vA1 LYS 48 HD3 -0.04 -0.07 -0.01 -0.04 1.68 1.52 1m4vA1 LYS 48 HE2 -0.11 -0.04 0.03 -0.04 2.99 2.83 1m4vA1 LYS 48 HE3 -0.15 -0.00 0.06 -0.04 2.99 2.85 1m4vA1 HIS 49 H -0.24 0.18 0.17 -0.55 8.41 7.97 1m4vA1 HIS 49 HA -0.03 0.05 0.35 -0.75 4.63 4.25 1m4vA1 HIS 49 HB2 -0.04 0.25 0.17 -0.04 3.26 3.60 1m4vA1 HIS 49 HB3 -0.03 0.02 0.22 -0.04 3.20 3.36 1m4vA1 HIS 49 HD2 -0.01 0.00 0.06 -0.04 6.97 6.98 1m4vA1 HIS 49 HE1 -0.01 0.02 0.00 -0.04 7.75 7.71 1m4vA1 GLN 50 H -0.06 0.00 -0.18 -0.55 8.47 7.69 1m4vA1 GLN 50 HA -0.18 -0.01 0.22 -0.75 4.36 3.64 1m4vA1 GLN 50 HB2 -0.06 0.27 0.04 -0.04 2.15 2.36 1m4vA1 GLN 50 HB3 -0.11 -0.00 0.18 -0.04 2.02 2.05 1m4vA1 GLN 50 HG2 -0.04 -0.00 -0.01 -0.04 2.40 2.30 1m4vA1 GLN 50 HG3 -0.02 -0.13 -0.27 -0.04 2.39 1.94 1m4vA1 GLN 50 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.91 1m4vA1 GLN 50 HE22 -0.02 -0.01 -0.01 -0.04 7.69 7.61 1m4vA1 LYS 51 H -0.12 0.16 -0.53 -0.55 8.42 7.37 1m4vA1 LYS 51 HA -0.26 0.19 0.95 -0.75 4.32 4.44 1m4vA1 LYS 51 HB2 -0.00 0.13 0.05 -0.04 1.87 2.01 1m4vA1 LYS 51 HB3 -0.03 -0.00 -0.03 -0.04 1.79 1.69 1m4vA1 LYS 51 HG2 -0.06 0.01 -0.05 -0.04 1.46 1.32 1m4vA1 LYS 51 HG3 -0.03 0.20 -0.23 -0.04 1.46 1.37 1m4vA1 LYS 51 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 1m4vA1 LYS 51 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.56 1m4vA1 LYS 51 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1m4vA1 LYS 51 HE3 -0.03 0.04 0.01 -0.04 2.99 2.96 1m4vA1 PHE 52 H -0.06 0.21 0.19 -0.55 8.34 8.13 1m4vA1 PHE 52 HA 0.09 0.39 1.11 -0.75 4.62 5.45 1m4vA1 PHE 52 HB2 0.04 0.01 0.13 -0.04 3.15 3.30 1m4vA1 PHE 52 HB3 0.06 0.02 0.00 -0.04 3.06 3.11 1m4vA1 PHE 52 HD2 0.04 0.16 0.03 -0.04 7.28 7.46 1m4vA1 PHE 52 HE2 0.01 -0.03 -0.08 -0.04 7.38 7.24 1m4vA1 PHE 52 HZ -0.00 -0.03 -0.08 -0.04 7.32 7.17 1m4vA1 THR 53 H 0.32 0.48 0.27 -0.55 8.28 8.81 1m4vA1 THR 53 HA 0.15 0.25 0.94 -0.75 4.39 4.98 1m4vA1 THR 53 HB 0.15 -0.08 -0.04 -0.04 4.32 4.31 1m4vA1 THR 53 HG23 0.01 0.00 -0.27 -0.04 1.22 0.93 1m4vA1 ARG 54 H 0.20 0.78 0.26 -0.55 8.46 9.15 1m4vA1 ARG 54 HA 0.28 0.22 1.11 -0.75 4.34 5.19 1m4vA1 ARG 54 HB2 0.17 -0.01 -0.08 -0.04 1.90 1.94 1m4vA1 ARG 54 HB3 0.36 -0.02 0.04 -0.04 1.80 2.14 1m4vA1 ARG 54 HG2 0.37 0.01 -0.28 -0.04 1.67 1.73 1m4vA1 ARG 54 HG3 0.20 -0.00 -0.11 -0.04 1.67 1.71 1m4vA1 ARG 54 HD2 -0.51 -0.02 -0.16 -0.04 3.22 2.49 1m4vA1 ARG 54 HD3 -0.05 0.01 -0.13 -0.04 3.22 3.01 1m4vA1 ILE 55 H 0.31 0.81 0.36 -0.55 8.25 9.18 1m4vA1 ILE 55 HA -0.02 0.30 1.09 -0.75 4.18 4.78 1m4vA1 ILE 55 HB 0.30 -0.06 0.05 -0.04 1.89 2.14 1m4vA1 ILE 55 HG12 0.25 0.01 -0.30 -0.04 1.49 1.41 1m4vA1 ILE 55 HG13 -0.03 -0.02 -0.22 -0.04 1.21 0.90 1m4vA1 ILE 55 HG23 0.07 0.00 -0.27 -0.04 0.93 0.69 1m4vA1 ILE 55 HD13 -0.08 0.04 -0.32 -0.04 0.88 0.48 1m4vA1 GLN 56 H -0.04 0.52 0.41 -0.55 8.47 8.81 1m4vA1 GLN 56 HA -0.10 0.26 0.96 -0.75 4.36 4.72 1m4vA1 GLN 56 HB2 0.67 0.00 0.08 -0.04 2.15 2.85 1m4vA1 GLN 56 HB3 0.32 -0.11 0.16 -0.04 2.02 2.35 1m4vA1 GLN 56 HG2 -0.86 0.06 -0.04 -0.04 2.40 1.51 1m4vA1 GLN 56 HG3 -0.69 0.07 0.08 -0.04 2.39 1.81 1m4vA1 GLN 56 HE21 0.12 -0.01 -0.02 -0.04 6.97 7.01 1m4vA1 GLN 56 HE22 -0.36 0.02 0.02 -0.04 7.69 7.32 1m4vA1 ILE 57 H -0.33 0.67 0.29 -0.55 8.25 8.34 1m4vA1 ILE 57 HA -0.00 0.06 0.99 -0.75 4.18 4.47 1m4vA1 ILE 57 HB -0.01 -0.08 -0.05 -0.04 1.89 1.71 1m4vA1 ILE 57 HG12 -0.12 0.10 -0.26 -0.04 1.49 1.17 1m4vA1 ILE 57 HG13 -0.13 -0.07 -0.26 -0.04 1.21 0.71 1m4vA1 ILE 57 HG23 0.04 0.03 -0.27 -0.04 0.93 0.69 1m4vA1 ILE 57 HD13 -0.05 0.02 -0.36 -0.04 0.88 0.45 1m4vA1 PHE 58 H 0.23 0.11 0.15 -0.55 8.34 8.28 1m4vA1 PHE 58 HA 0.02 0.26 0.82 -0.75 4.62 4.96 1m4vA1 PHE 58 HB2 0.02 -0.04 -0.02 -0.04 3.15 3.07 1m4vA1 PHE 58 HB3 0.04 -0.04 0.21 -0.04 3.06 3.23 1m4vA1 PHE 58 HD2 0.02 -0.06 -0.08 -0.04 7.28 7.12 1m4vA1 PHE 58 HE2 0.01 0.00 -0.09 -0.04 7.38 7.27 1m4vA1 PHE 58 HZ -0.15 0.01 -0.10 -0.04 7.32 7.04 1m4vA1 GLY 59 H 0.22 0.19 0.17 -0.55 8.43 8.46 1m4vA1 GLY 59 HA2 0.09 0.11 0.38 -0.51 4.01 4.08 1m4vA1 GLY 59 HA3 0.10 0.00 0.40 -0.51 4.01 3.99 1m4vA1 LYS 60 H 0.05 0.16 0.19 -0.55 8.42 8.27 1m4vA1 LYS 60 HA 0.01 0.07 0.42 -0.75 4.32 4.08 1m4vA1 LYS 60 HB2 0.03 0.06 0.10 -0.04 1.87 2.02 1m4vA1 LYS 60 HB3 0.02 0.03 0.13 -0.04 1.79 1.93 1m4vA1 LYS 60 HG2 0.03 0.02 0.07 -0.04 1.46 1.54 1m4vA1 LYS 60 HG3 0.04 -0.05 0.14 -0.04 1.46 1.54 1m4vA1 LYS 60 HD2 0.03 0.02 0.07 -0.04 1.69 1.77 1m4vA1 LYS 60 HD3 0.02 0.03 0.05 -0.04 1.68 1.74 1m4vA1 LYS 60 HE2 0.04 -0.02 0.07 -0.04 2.99 3.04 1m4vA1 LYS 60 HE3 0.03 0.03 0.05 -0.04 2.99 3.06 1m4vA1 ASP 61 H 0.04 0.30 -0.25 -0.55 8.40 7.94 1m4vA1 ASP 61 HA 0.01 0.03 0.37 -0.75 4.63 4.29 1m4vA1 ASP 61 HB2 0.05 0.30 0.17 -0.04 2.71 3.19 1m4vA1 ASP 61 HB3 0.01 0.03 -0.13 -0.04 2.70 2.56 1m4vA1 ILE 62 H -0.04 0.34 -0.43 -0.55 8.25 7.57 1m4vA1 ILE 62 HA -0.22 0.07 0.14 -0.75 4.18 3.42 1m4vA1 ILE 62 HB -0.12 -0.02 -0.03 -0.04 1.89 1.69 1m4vA1 ILE 62 HG12 -0.04 0.06 -0.29 -0.04 1.49 1.19 1m4vA1 ILE 62 HG13 -0.07 -0.03 -0.05 -0.04 1.21 1.02 1m4vA1 ILE 62 HG23 -0.61 0.00 -0.15 -0.04 0.93 0.13 1m4vA1 ILE 62 HD13 -0.19 0.03 -0.18 -0.04 0.88 0.50 1m4vA1 GLU 63 H -0.06 0.10 -0.29 -0.55 8.60 7.81 1m4vA1 GLU 63 HA -0.06 0.16 0.63 -0.75 4.29 4.27 1m4vA1 GLU 63 HB2 -0.02 -0.01 0.07 -0.04 2.09 2.08 1m4vA1 GLU 63 HB3 -0.02 0.00 -0.03 -0.04 1.99 1.90 1m4vA1 GLU 63 HG2 -0.04 0.05 -0.06 -0.04 2.34 2.24 1m4vA1 GLU 63 HG3 -0.04 -0.04 -0.07 -0.04 2.34 2.15 1m4vA1 ARG 64 H -0.02 0.58 -0.00 -0.55 8.46 8.46 1m4vA1 ARG 64 HA -0.01 -0.00 0.40 -0.75 4.34 3.97 1m4vA1 ARG 64 HB2 0.00 0.04 0.09 -0.04 1.90 1.99 1m4vA1 ARG 64 HB3 0.00 -0.03 0.07 -0.04 1.80 1.81 1m4vA1 ARG 64 HG2 0.01 0.04 -0.14 -0.04 1.67 1.54 1m4vA1 ARG 64 HG3 0.01 -0.04 0.03 -0.04 1.67 1.62 1m4vA1 ARG 64 HD2 0.02 -0.05 -0.07 -0.04 3.22 3.07 1m4vA1 ARG 64 HD3 0.02 0.02 -0.11 -0.04 3.22 3.10 1m4vA1 LEU 65 H -0.02 0.67 -0.20 -0.55 8.37 8.27 1m4vA1 LEU 65 HA -0.01 0.10 0.62 -0.75 4.35 4.31 1m4vA1 LEU 65 HB2 -0.02 0.08 -0.01 -0.04 1.64 1.65 1m4vA1 LEU 65 HB3 -0.01 0.02 0.04 -0.04 1.64 1.65 1m4vA1 LEU 65 HG 0.01 -0.09 -0.08 -0.04 1.64 1.44 1m4vA1 LEU 65 HD13 0.05 -0.02 -0.12 -0.04 0.93 0.79 1m4vA1 LEU 65 HD23 0.02 0.02 -0.18 -0.04 0.89 0.70 1m4vA1 LYS 66 H -0.02 0.33 -0.85 -0.55 8.42 7.33 1m4vA1 LYS 66 HA -0.04 0.10 0.34 -0.75 4.32 3.97 1m4vA1 LYS 66 HB2 -0.03 0.14 0.18 -0.04 1.87 2.12 1m4vA1 LYS 66 HB3 -0.01 -0.09 0.11 -0.04 1.79 1.75 1m4vA1 LYS 66 HG2 -0.00 -0.05 -0.30 -0.04 1.46 1.07 1m4vA1 LYS 66 HG3 -0.02 -0.02 -0.00 -0.04 1.46 1.38 1m4vA1 LYS 66 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.64 1m4vA1 LYS 66 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.61 1m4vA1 LYS 66 HE2 0.00 -0.03 -0.05 -0.04 2.99 2.87 1m4vA1 LYS 66 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.90 1m4vA1 THR 67 H -0.01 0.05 -0.12 -0.55 8.28 7.65 1m4vA1 THR 67 HA 0.01 -0.04 0.34 -0.75 4.39 3.94 1m4vA1 THR 67 HB -0.00 -0.14 0.13 -0.04 4.32 4.27 1m4vA1 THR 67 HG23 -0.00 -0.01 0.08 -0.04 1.22 1.25 1m4vA1 ARG 68 H 0.02 0.02 0.19 -0.55 8.46 8.14 1m4vA1 ARG 68 HA 0.05 0.19 0.53 -0.75 4.34 4.35 1m4vA1 ARG 68 HB2 0.05 0.01 0.16 -0.04 1.90 2.09 1m4vA1 ARG 68 HB3 0.06 -0.09 0.17 -0.04 1.80 1.89 1m4vA1 ARG 68 HG2 0.16 -0.05 -0.14 -0.04 1.67 1.60 1m4vA1 ARG 68 HG3 0.12 0.17 0.15 -0.04 1.67 2.07 1m4vA1 ARG 68 HD2 0.06 -0.05 0.03 -0.04 3.22 3.21 1m4vA1 ARG 68 HD3 0.06 -0.02 0.02 -0.04 3.22 3.24 1m4vA1 LYS 69 H -0.00 0.01 -0.04 -0.55 8.42 7.84 1m4vA1 LYS 69 HA -0.27 0.19 0.88 -0.75 4.32 4.36 1m4vA1 LYS 69 HB2 -0.09 0.00 -0.06 -0.04 1.87 1.68 1m4vA1 LYS 69 HB3 0.03 0.01 0.01 -0.04 1.79 1.80 1m4vA1 LYS 69 HG2 0.03 -0.08 0.08 -0.04 1.46 1.46 1m4vA1 LYS 69 HG3 -0.01 0.01 0.10 -0.04 1.46 1.52 1m4vA1 LYS 69 HD2 0.01 0.01 -0.02 -0.04 1.69 1.66 1m4vA1 LYS 69 HD3 0.05 0.01 -0.01 -0.04 1.68 1.70 1m4vA1 LYS 69 HE2 0.01 -0.01 0.03 -0.04 2.99 2.99 1m4vA1 LYS 69 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 1m4vA1 ASN 70 H -0.36 0.27 0.07 -0.55 8.53 7.96 1m4vA1 ASN 70 HA -0.07 0.16 0.82 -0.75 4.76 4.92 1m4vA1 ASN 70 HB2 -0.12 0.04 0.19 -0.04 2.88 2.95 1m4vA1 ASN 70 HB3 -0.03 -0.04 0.03 -0.04 2.79 2.71 1m4vA1 ASN 70 HD21 -0.04 0.52 -0.30 -0.04 7.03 7.17 1m4vA1 ASN 70 HD22 -0.11 0.11 -0.21 -0.04 7.74 7.48 1m4vA1 PRO 71 HA -0.03 0.07 0.63 -0.51 4.44 4.60 1m4vA1 PRO 71 HB2 -0.00 0.01 0.03 -0.04 2.28 2.28 1m4vA1 PRO 71 HB3 -0.03 0.00 0.03 -0.04 2.02 1.98 1m4vA1 PRO 71 HG2 -0.01 0.06 -0.06 -0.04 2.03 1.98 1m4vA1 PRO 71 HG3 -0.01 0.03 -0.01 -0.04 2.03 1.99 1m4vA1 PRO 71 HD2 -0.04 0.17 0.11 -0.04 3.68 3.88 1m4vA1 PRO 71 HD3 -0.07 0.08 -0.14 -0.04 3.65 3.47 1m4vA1 GLY 72 H 0.02 0.10 -0.00 -0.55 8.43 8.00 1m4vA1 GLY 72 HA2 0.03 -0.01 0.31 -0.51 4.01 3.83 1m4vA1 GLY 72 HA3 0.03 0.05 0.38 -0.51 4.01 3.95 1m4vA1 LEU 73 H 0.08 0.48 0.08 -0.55 8.37 8.46 1m4vA1 LEU 73 HA 0.05 0.21 1.16 -0.75 4.35 5.02 1m4vA1 LEU 73 HB2 0.21 0.04 -0.02 -0.04 1.64 1.82 1m4vA1 LEU 73 HB3 0.10 0.01 -0.02 -0.04 1.64 1.70 1m4vA1 LEU 73 HG 0.07 0.09 -0.42 -0.04 1.64 1.35 1m4vA1 LEU 73 HD13 0.18 -0.04 -0.08 -0.04 0.93 0.95 1m4vA1 LEU 73 HD23 0.06 -0.02 -0.21 -0.04 0.89 0.68 1m4vA1 ASP 74 H 0.03 0.76 0.31 -0.55 8.40 8.94 1m4vA1 ASP 74 HA -0.01 0.23 1.00 -0.75 4.63 5.09 1m4vA1 ASP 74 HB2 0.02 0.02 -0.02 -0.04 2.71 2.68 1m4vA1 ASP 74 HB3 0.02 0.02 -0.06 -0.04 2.70 2.64 1m4vA1 ILE 75 H -0.08 0.60 0.28 -0.55 8.25 8.51 1m4vA1 ILE 75 HA -0.05 0.39 1.12 -0.75 4.18 4.88 1m4vA1 ILE 75 HB -0.32 -0.11 0.01 -0.04 1.89 1.43 1m4vA1 ILE 75 HG12 -0.35 -0.05 -0.51 -0.04 1.49 0.54 1m4vA1 ILE 75 HG13 -1.33 0.00 -0.26 -0.04 1.21 -0.42 1m4vA1 ILE 75 HG23 -0.23 0.01 -0.35 -0.04 0.93 0.31 1m4vA1 ILE 75 HD13 -0.08 0.07 -0.22 -0.04 0.88 0.60 1m4vA1 PHE 76 H 0.09 0.62 0.26 -0.55 8.34 8.76 1m4vA1 PHE 76 HA -0.10 0.14 0.87 -0.75 4.62 4.77 1m4vA1 PHE 76 HB2 -0.05 -0.07 0.07 -0.04 3.15 3.06 1m4vA1 PHE 76 HB3 -0.07 -0.06 0.22 -0.04 3.06 3.11 1m4vA1 PHE 76 HD2 -0.09 -0.05 -0.14 -0.04 7.28 6.96 1m4vA1 PHE 76 HE2 -0.23 0.02 -0.15 -0.04 7.38 6.98 1m4vA1 PHE 76 HZ -0.23 0.07 -0.11 -0.04 7.32 7.02 1m4vA1 VAL 77 H -0.47 0.91 0.35 -0.55 8.24 8.48 1m4vA1 VAL 77 HA -0.31 0.17 0.79 -0.75 4.13 4.02 1m4vA1 VAL 77 HB -0.27 -0.02 0.01 -0.04 2.12 1.79 1m4vA1 VAL 77 HG13 -0.19 -0.01 -0.35 -0.04 0.97 0.38 1m4vA1 VAL 77 HG23 -0.20 0.02 -0.29 -0.04 0.95 0.45 1m4vA1 VAL 78 H -0.31 0.25 0.09 -0.55 8.24 7.72 1m4vA1 VAL 78 HA -0.46 0.22 0.82 -0.75 4.13 3.96 1m4vA1 VAL 78 HB -0.23 -0.09 0.10 -0.04 2.12 1.86 1m4vA1 VAL 78 HG13 -0.52 0.07 -0.08 -0.04 0.97 0.41 1m4vA1 VAL 78 HG23 -0.87 0.00 -0.22 -0.04 0.95 -0.19 1m4vA1 LYS 79 H -0.19 0.19 0.04 -0.55 8.42 7.91 1m4vA1 LYS 79 HA -0.10 0.15 0.53 -0.75 4.32 4.15 1m4vA1 LYS 79 HB2 -0.08 -0.02 0.05 -0.04 1.87 1.78 1m4vA1 LYS 79 HB3 -0.06 0.03 0.11 -0.04 1.79 1.83 1m4vA1 LYS 79 HG2 0.00 -0.01 -0.36 -0.04 1.46 1.06 1m4vA1 LYS 79 HG3 -0.00 0.07 -0.01 -0.04 1.46 1.48 1m4vA1 LYS 79 HD2 -0.02 0.00 -0.06 -0.04 1.69 1.57 1m4vA1 LYS 79 HD3 -0.02 0.01 -0.07 -0.04 1.68 1.57 1m4vA1 LYS 79 HE2 0.01 -0.00 -0.17 -0.04 2.99 2.78 1m4vA1 LYS 79 HE3 0.02 -0.03 -0.28 -0.04 2.99 2.65 1m4vA1 GLU 80 H -0.08 0.61 0.52 -0.55 8.60 9.11 1m4vA1 GLU 80 HA 0.06 0.15 0.84 -0.75 4.29 4.58 1m4vA1 GLU 80 HB2 -0.15 0.00 0.04 -0.04 2.09 1.94 1m4vA1 GLU 80 HB3 -0.08 -0.06 0.06 -0.04 1.99 1.88 1m4vA1 GLU 80 HG2 -0.31 0.22 0.11 -0.04 2.34 2.32 1m4vA1 GLU 80 HG3 -1.16 -0.13 0.01 -0.04 2.34 1.02 1m4vA1 ALA 81 H 0.07 0.29 0.37 -0.55 8.40 8.59 1m4vA1 ALA 81 HA 0.05 0.09 0.43 -0.75 4.34 4.16 1m4vA1 ALA 81 HB3 0.09 0.03 -0.00 -0.04 1.41 1.48 1m4vA1 GLU 82 H 0.04 0.10 0.09 -0.55 8.60 8.28 1m4vA1 GLU 82 HA 0.06 0.33 0.49 -0.75 4.29 4.41 1m4vA1 GLU 82 HB2 0.04 0.13 0.03 -0.04 2.09 2.25 1m4vA1 GLU 82 HB3 0.03 -0.03 -0.29 -0.04 1.99 1.67 1m4vA1 GLU 82 HG2 0.02 -0.04 -0.07 -0.04 2.34 2.21 1m4vA1 GLU 82 HG3 0.02 -0.00 0.05 -0.04 2.34 2.37 1m4vA1 THR 87 HA 0.14 0.09 0.32 -0.75 4.39 4.18 1m4vA1 THR 87 HB 0.07 -0.00 -0.10 -0.04 4.32 4.25 1m4vA1 THR 87 HG23 0.13 -0.02 -0.41 -0.04 1.22 0.89 1m4vA1 VAL 88 H 0.09 0.33 0.27 -0.55 8.24 8.38 1m4vA1 VAL 88 HA 0.07 0.14 0.79 -0.75 4.13 4.37 1m4vA1 VAL 88 HB -0.00 -0.02 0.04 -0.04 2.12 2.10 1m4vA1 VAL 88 HG13 0.01 0.01 0.03 -0.04 0.97 0.98 1m4vA1 VAL 88 HG23 0.02 0.02 -0.03 -0.04 0.95 0.92 1m4vA1 PHE 89 H 0.14 0.66 0.45 -0.55 8.34 9.04 1m4vA1 PHE 89 HA 0.01 0.38 1.07 -0.75 4.62 5.34 1m4vA1 PHE 89 HB2 -0.00 0.04 -0.07 -0.04 3.15 3.09 1m4vA1 PHE 89 HB3 -0.05 -0.11 0.11 -0.04 3.06 2.96 1m4vA1 PHE 89 HD2 -0.03 0.01 -0.08 -0.04 7.28 7.14 1m4vA1 PHE 89 HE2 0.24 -0.04 -0.15 -0.04 7.38 7.39 1m4vA1 PHE 89 HZ 0.38 -0.05 -0.06 -0.04 7.32 7.56 1m4vA1 SER 90 H -0.62 0.60 0.42 -0.55 8.46 8.32 1m4vA1 SER 90 HA -0.54 0.17 0.83 -0.75 4.49 4.20 1m4vA1 SER 90 HB2 -0.22 -0.00 -0.30 -0.04 3.95 3.39 1m4vA1 SER 90 HB3 -0.20 0.01 -0.11 -0.04 3.93 3.59 1m4vA1 TYR 91 H -0.17 0.22 0.19 -0.55 8.29 7.99 1m4vA1 TYR 91 HA -0.01 0.13 1.04 -0.75 4.56 4.97 1m4vA1 TYR 91 HB2 0.01 0.00 0.18 -0.04 3.06 3.21 1m4vA1 TYR 91 HB3 0.14 -0.00 0.03 -0.04 2.98 3.10 1m4vA1 TYR 91 HD2 0.11 0.04 0.01 -0.04 7.15 7.27 1m4vA1 TYR 91 HE2 0.31 0.03 -0.03 -0.04 6.85 7.12 1m4vA1 GLY 92 H 0.28 0.79 0.31 -0.55 8.43 9.27 1m4vA1 GLY 92 HA2 0.17 -0.03 0.31 -0.51 4.01 3.95 1m4vA1 GLY 92 HA3 0.19 -0.04 0.21 -0.51 4.01 3.86 1m4vA1 GLY 93 H 0.09 0.55 0.39 -0.55 8.43 8.92 1m4vA1 GLY 93 HA2 0.09 -0.15 0.42 -0.51 4.01 3.86 1m4vA1 GLY 93 HA3 0.10 0.27 0.55 -0.51 4.01 4.42 1m4vA1 VAL 94 H 0.07 0.01 -0.15 -0.55 8.24 7.62 1m4vA1 VAL 94 HA 0.02 0.29 0.84 -0.75 4.13 4.53 1m4vA1 VAL 94 HB 0.07 -0.08 -0.01 -0.04 2.12 2.06 1m4vA1 VAL 94 HG13 0.10 0.02 -0.18 -0.04 0.97 0.86 1m4vA1 VAL 94 HG23 0.10 -0.00 -0.25 -0.04 0.95 0.76 1m4vA1 THR 95 H 0.03 0.65 0.36 -0.55 8.28 8.77 1m4vA1 THR 95 HA 0.03 0.11 0.69 -0.75 4.39 4.46 1m4vA1 THR 95 HB 0.02 0.02 -0.03 -0.04 4.32 4.29 1m4vA1 THR 95 HG23 0.02 -0.03 -0.49 -0.04 1.22 0.68 1m4vA1 LYS 96 H 0.03 0.07 0.13 -0.55 8.42 8.10 1m4vA1 LYS 96 HA 0.04 0.24 0.74 -0.75 4.32 4.59 1m4vA1 LYS 96 HB2 0.03 -0.12 0.13 -0.04 1.87 1.86 1m4vA1 LYS 96 HB3 0.03 0.15 0.08 -0.04 1.79 2.01 1m4vA1 LYS 96 HG2 0.03 -0.08 -0.02 -0.04 1.46 1.35 1m4vA1 LYS 96 HG3 0.02 -0.04 0.02 -0.04 1.46 1.42 1m4vA1 LYS 96 HD2 0.02 0.01 0.04 -0.04 1.69 1.73 1m4vA1 LYS 96 HD3 0.03 0.13 0.01 -0.04 1.68 1.80 1m4vA1 LYS 96 HE2 0.02 -0.02 -0.06 -0.04 2.99 2.89 1m4vA1 LYS 96 HE3 0.02 -0.06 -0.02 -0.04 2.99 2.89 1m4vA1 LYS 97 H 0.04 0.66 0.30 -0.55 8.42 8.86 1m4vA1 LYS 97 HA 0.04 -0.03 0.39 -0.75 4.32 3.96 1m4vA1 LYS 97 HB2 0.04 -0.04 0.10 -0.04 1.87 1.92 1m4vA1 LYS 97 HB3 0.03 -0.09 -0.11 -0.04 1.79 1.58 1m4vA1 LYS 97 HG2 0.03 0.15 0.10 -0.04 1.46 1.70 1m4vA1 LYS 97 HG3 0.04 0.20 -0.29 -0.04 1.46 1.37 1m4vA1 LYS 97 HD2 0.03 0.01 0.00 -0.04 1.69 1.70 1m4vA1 LYS 97 HD3 0.03 -0.15 0.01 -0.04 1.68 1.53 1m4vA1 LYS 97 HE2 0.03 -0.01 0.02 -0.04 2.99 2.98 1m4vA1 LYS 97 HE3 0.03 0.10 -0.01 -0.04 2.99 3.07 1m4vA1 ASN 98 H 0.06 0.07 0.18 -0.55 8.53 8.29 1m4vA1 ASN 98 HA 0.09 -0.07 0.51 -0.75 4.76 4.54 1m4vA1 ASN 98 HB2 0.11 0.05 0.14 -0.04 2.88 3.14 1m4vA1 ASN 98 HB3 0.23 0.11 0.03 -0.04 2.79 3.12 1m4vA1 ASN 98 HD21 -0.04 0.52 0.33 -0.04 7.03 7.80 1m4vA1 ASN 98 HD22 0.19 0.06 0.06 -0.04 7.74 8.01 1m4vA1 GLN 99 H 0.12 -0.07 0.25 -0.55 8.47 8.22 1m4vA1 GLN 99 HA 0.05 0.22 0.83 -0.75 4.36 4.70 1m4vA1 GLN 99 HB2 0.05 0.03 0.06 -0.04 2.15 2.24 1m4vA1 GLN 99 HB3 0.05 -0.04 0.02 -0.04 2.02 2.01 1m4vA1 GLN 99 HG2 0.03 -0.02 0.01 -0.04 2.40 2.38 1m4vA1 GLN 99 HG3 0.02 -0.01 0.06 -0.04 2.39 2.42 1m4vA1 GLN 99 HE21 0.02 -0.01 0.03 -0.04 6.97 6.97 1m4vA1 GLN 99 HE22 0.02 -0.03 0.07 -0.04 7.69 7.71 1m4vA1 GLY 100 H 0.17 -0.16 0.13 -0.55 8.43 8.03 1m4vA1 GLY 100 HA2 -0.06 0.17 0.64 -0.51 4.01 4.25 1m4vA1 GLY 100 HA3 -0.10 0.01 0.31 -0.51 4.01 3.73 1m4vA1 ALA 101 H -0.33 0.15 0.15 -0.55 8.40 7.82 1m4vA1 ALA 101 HA -0.10 0.19 0.80 -0.75 4.34 4.48 1m4vA1 ALA 101 HB3 -0.10 0.01 0.02 -0.04 1.41 1.30 1m4vA1 TYR 102 H 0.06 0.30 0.08 -0.55 8.29 8.18 1m4vA1 TYR 102 HA 0.04 0.08 0.73 -0.75 4.56 4.66 1m4vA1 TYR 102 HB2 0.05 0.07 -0.02 -0.04 3.06 3.13 1m4vA1 TYR 102 HB3 0.03 0.06 -0.20 -0.04 2.98 2.83 1m4vA1 TYR 102 HD2 0.02 0.06 -0.16 -0.04 7.15 7.03 1m4vA1 TYR 102 HE2 0.02 -0.06 -0.10 -0.04 6.85 6.67 1m4vA1 TYR 103 H 0.19 0.13 0.06 -0.55 8.29 8.12 1m4vA1 TYR 103 HA 0.03 0.08 0.42 -0.75 4.56 4.33 1m4vA1 TYR 103 HB2 -0.01 -0.01 0.10 -0.04 3.06 3.10 1m4vA1 TYR 103 HB3 -0.02 -0.03 0.08 -0.04 2.98 2.96 1m4vA1 TYR 103 HD2 -0.01 -0.02 -0.06 -0.04 7.15 7.03 1m4vA1 TYR 103 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.79 1m4vA1 ASP 104 H 0.11 0.04 -0.24 -0.55 8.40 7.77 1m4vA1 ASP 104 HA 0.05 0.21 0.65 -0.75 4.63 4.78 1m4vA1 ASP 104 HB2 0.05 0.04 -0.17 -0.04 2.71 2.60 1m4vA1 ASP 104 HB3 -0.00 -0.04 0.13 -0.04 2.70 2.74 1m4vA1 TYR 105 H -0.00 0.09 0.09 -0.55 8.29 7.91 1m4vA1 TYR 105 HA -0.28 0.18 0.59 -0.75 4.56 4.31 1m4vA1 TYR 105 HB2 -0.21 0.10 0.11 -0.04 3.06 3.01 1m4vA1 TYR 105 HB3 -0.25 -0.02 0.02 -0.04 2.98 2.69 1m4vA1 TYR 105 HD2 0.00 -0.04 -0.25 -0.04 7.15 6.82 1m4vA1 TYR 105 HE2 0.08 0.01 -0.10 -0.04 6.85 6.80 1m4vA1 LEU 106 H -0.11 0.68 0.36 -0.55 8.37 8.75 1m4vA1 LEU 106 HA -0.02 0.17 0.87 -0.75 4.35 4.62 1m4vA1 LEU 106 HB2 -0.25 -0.02 0.03 -0.04 1.64 1.36 1m4vA1 LEU 106 HB3 -0.57 0.04 -0.12 -0.04 1.64 0.94 1m4vA1 LEU 106 HG -0.17 -0.04 -0.28 -0.04 1.64 1.11 1m4vA1 LEU 106 HD13 -0.68 0.01 -0.45 -0.04 0.93 -0.23 1m4vA1 LEU 106 HD23 -0.15 0.04 -0.48 -0.04 0.89 0.25 1m4vA1 ASN 107 H 0.11 0.26 0.14 -0.55 8.53 8.49 1m4vA1 ASN 107 HA 0.10 0.09 0.47 -0.75 4.76 4.66 1m4vA1 ASN 107 HB2 -0.01 0.04 -0.27 -0.04 2.88 2.60 1m4vA1 ASN 107 HB3 -0.03 -0.06 -0.03 -0.04 2.79 2.63 1m4vA1 ASN 107 HD21 -0.01 0.47 0.07 -0.04 7.03 7.53 1m4vA1 ASN 107 HD22 -0.01 0.34 0.18 -0.04 7.74 8.21 1m4vA1 ALA 108 H -0.02 0.20 -0.03 -0.55 8.40 8.00 1m4vA1 ALA 108 HA -0.38 0.18 0.66 -0.75 4.34 4.06 1m4vA1 ALA 108 HB3 -0.55 -0.01 -0.02 -0.04 1.41 0.79 1m4vA1 PRO 109 HA -0.07 0.12 0.49 -0.51 4.44 4.47 1m4vA1 PRO 109 HB2 -0.03 -0.02 -0.25 -0.04 2.28 1.94 1m4vA1 PRO 109 HB3 -0.03 0.18 -0.26 -0.04 2.02 1.87 1m4vA1 PRO 109 HG2 -0.03 -0.01 -0.02 -0.04 2.03 1.93 1m4vA1 PRO 109 HG3 -0.02 -0.02 -0.10 -0.04 2.03 1.85 1m4vA1 PRO 109 HD2 -0.12 0.33 -0.10 -0.04 3.68 3.74 1m4vA1 PRO 109 HD3 -0.06 0.06 -0.13 -0.04 3.65 3.48 1m4vA1 LYS 110 H -0.05 0.17 0.27 -0.55 8.42 8.25 1m4vA1 LYS 110 HA -0.07 0.19 0.68 -0.75 4.32 4.36 1m4vA1 LYS 110 HB2 -0.04 -0.05 0.17 -0.04 1.87 1.91 1m4vA1 LYS 110 HB3 -0.06 0.01 -0.02 -0.04 1.79 1.68 1m4vA1 LYS 110 HG2 -0.09 0.02 -0.04 -0.04 1.46 1.31 1m4vA1 LYS 110 HG3 -0.07 0.02 0.08 -0.04 1.46 1.45 1m4vA1 LYS 110 HD2 -0.05 -0.01 0.02 -0.04 1.69 1.61 1m4vA1 LYS 110 HD3 -0.07 -0.01 -0.03 -0.04 1.68 1.53 1m4vA1 LYS 110 HE2 -0.06 -0.00 -0.04 -0.04 2.99 2.85 1m4vA1 LYS 110 HE3 -0.05 0.02 -0.00 -0.04 2.99 2.91 1m4vA1 PHE 111 H 0.05 0.81 0.37 -0.55 8.34 9.02 1m4vA1 PHE 111 HA -0.08 0.15 0.84 -0.75 4.62 4.77 1m4vA1 PHE 111 HB2 -0.09 -0.01 -0.07 -0.04 3.15 2.94 1m4vA1 PHE 111 HB3 -0.10 -0.04 0.10 -0.04 3.06 2.98 1m4vA1 PHE 111 HD2 -0.11 0.01 -0.19 -0.04 7.28 6.95 1m4vA1 PHE 111 HE2 0.08 0.02 -0.24 -0.04 7.38 7.19 1m4vA1 PHE 111 HZ 0.01 -0.00 -0.16 -0.04 7.32 7.13 1m4vA1 VAL 112 H -0.04 0.76 0.31 -0.55 8.24 8.72 1m4vA1 VAL 112 HA -0.22 0.26 1.13 -0.75 4.13 4.54 1m4vA1 VAL 112 HB -0.11 -0.03 0.22 -0.04 2.12 2.16 1m4vA1 VAL 112 HG13 -0.13 -0.01 -0.15 -0.04 0.97 0.64 1m4vA1 VAL 112 HG23 -0.08 -0.00 -0.08 -0.04 0.95 0.74 1m4vA1 ILE 113 H -0.29 0.82 0.43 -0.55 8.25 8.66 1m4vA1 ILE 113 HA -0.35 0.22 1.05 -0.75 4.18 4.35 1m4vA1 ILE 113 HB -0.38 -0.05 0.17 -0.04 1.89 1.59 1m4vA1 ILE 113 HG12 -0.78 -0.02 -0.12 -0.04 1.49 0.53 1m4vA1 ILE 113 HG13 -0.92 -0.04 -0.26 -0.04 1.21 -0.05 1m4vA1 ILE 113 HG23 -0.49 -0.00 -0.16 -0.04 0.93 0.24 1m4vA1 ILE 113 HD13 -0.45 -0.00 -0.13 -0.04 0.88 0.26 1m4vA1 LYS 114 H -0.14 0.67 0.49 -0.55 8.42 8.89 1m4vA1 LYS 114 HA -0.04 0.42 1.17 -0.75 4.32 5.11 1m4vA1 LYS 114 HB2 -0.07 -0.03 0.12 -0.04 1.87 1.85 1m4vA1 LYS 114 HB3 -0.04 -0.03 0.01 -0.04 1.79 1.69 1m4vA1 LYS 114 HG2 -0.09 0.08 -0.00 -0.04 1.46 1.40 1m4vA1 LYS 114 HG3 -0.11 -0.06 -0.36 -0.04 1.46 0.90 1m4vA1 LYS 114 HD2 -0.07 -0.02 -0.07 -0.04 1.69 1.48 1m4vA1 LYS 114 HD3 -0.06 -0.01 -0.07 -0.04 1.68 1.50 1m4vA1 LYS 114 HE2 -0.09 -0.02 -0.10 -0.04 2.99 2.75 1m4vA1 LYS 114 HE3 -0.06 -0.02 -0.07 -0.04 2.99 2.80 1m4vA1 LYS 115 H 0.08 0.60 0.34 -0.55 8.42 8.89 1m4vA1 LYS 115 HA 0.01 0.20 0.94 -0.75 4.32 4.72 1m4vA1 LYS 115 HB2 0.02 -0.03 -0.18 -0.04 1.87 1.64 1m4vA1 LYS 115 HB3 0.13 -0.06 0.01 -0.04 1.79 1.82 1m4vA1 LYS 115 HG2 0.02 0.11 -0.36 -0.04 1.46 1.19 1m4vA1 LYS 115 HG3 0.00 0.09 0.01 -0.04 1.46 1.53 1m4vA1 LYS 115 HD2 -0.03 -0.06 -0.14 -0.04 1.69 1.42 1m4vA1 LYS 115 HD3 -0.09 -0.08 -0.12 -0.04 1.68 1.35 1m4vA1 LYS 115 HE2 -0.03 -0.05 -0.06 -0.04 2.99 2.81 1m4vA1 LYS 115 HE3 -0.02 0.43 -0.05 -0.04 2.99 3.32 1m4vA1 GLU 116 H 0.01 0.20 0.20 -0.55 8.60 8.47 1m4vA1 GLU 116 HA 0.02 0.14 0.63 -0.75 4.29 4.32 1m4vA1 GLU 116 HB2 0.01 -0.03 0.13 -0.04 2.09 2.16 1m4vA1 GLU 116 HB3 0.01 -0.02 0.16 -0.04 1.99 2.11 1m4vA1 GLU 116 HG2 0.01 -0.00 -0.18 -0.04 2.34 2.13 1m4vA1 GLU 116 HG3 0.01 0.06 0.01 -0.04 2.34 2.37 1m4vA1 VAL 117 H 0.03 0.66 0.12 -0.55 8.24 8.50 1m4vA1 VAL 117 HA 0.02 0.14 0.80 -0.75 4.13 4.33 1m4vA1 VAL 117 HB 0.07 -0.06 -0.06 -0.04 2.12 2.02 1m4vA1 VAL 117 HG13 0.03 -0.02 -0.14 -0.04 0.97 0.79 1m4vA1 VAL 117 HG23 0.04 0.04 -0.27 -0.04 0.95 0.72 1m4vA1 ASP 118 H 0.01 0.18 0.02 -0.55 8.40 8.07 1m4vA1 ASP 118 HA 0.01 0.05 0.35 -0.75 4.63 4.28 1m4vA1 ASP 118 HB2 0.01 0.07 -0.05 -0.04 2.71 2.70 1m4vA1 ASP 118 HB3 0.01 0.01 0.17 -0.04 2.70 2.85 1m4vA1 ALA 119 H 0.01 0.10 0.23 -0.55 8.40 8.20 1m4vA1 ALA 119 HA 0.01 0.16 0.70 -0.75 4.34 4.45 1m4vA1 ALA 119 HB3 0.01 -0.01 0.14 -0.04 1.41 1.50 1m4vA1 GLY 120 H 0.02 0.65 -0.22 -0.55 8.43 8.33 1m4vA1 GLY 120 HA2 0.01 0.18 0.81 -0.51 4.01 4.50 1m4vA1 GLY 120 HA3 0.02 -0.03 0.32 -0.51 4.01 3.81 1m4vA1 VAL 121 H 0.01 0.22 0.17 -0.55 8.24 8.10 1m4vA1 VAL 121 HA 0.04 0.21 1.05 -0.75 4.13 4.67 1m4vA1 VAL 121 HB -0.01 -0.03 0.03 -0.04 2.12 2.07 1m4vA1 VAL 121 HG13 -0.01 0.01 -0.20 -0.04 0.97 0.72 1m4vA1 VAL 121 HG23 -0.00 -0.01 -0.23 -0.04 0.95 0.66 1m4vA1 TYR 122 H 0.14 0.81 0.35 -0.55 8.29 9.04 1m4vA1 TYR 122 HA 0.01 0.11 0.84 -0.75 4.56 4.77 1m4vA1 TYR 122 HB2 0.02 -0.02 0.03 -0.04 3.06 3.05 1m4vA1 TYR 122 HB3 0.00 0.03 0.14 -0.04 2.98 3.11 1m4vA1 TYR 122 HD2 0.01 -0.06 -0.17 -0.04 7.15 6.89 1m4vA1 TYR 122 HE2 0.08 -0.03 -0.13 -0.04 6.85 6.73 1m4vA1 THR 123 H -0.62 0.22 0.22 -0.55 8.28 7.56 1m4vA1 THR 123 HA -0.24 0.43 1.16 -0.75 4.39 4.98 1m4vA1 THR 123 HB -0.21 -0.04 0.06 -0.04 4.32 4.10 1m4vA1 THR 123 HG23 -0.16 -0.00 -0.13 -0.04 1.22 0.89 1m4vA1 HIS 124 H -0.17 0.67 0.36 -0.55 8.41 8.73 1m4vA1 HIS 124 HA -0.13 0.14 0.87 -0.75 4.63 4.75 1m4vA1 HIS 124 HB2 0.26 0.04 -0.05 -0.04 3.26 3.47 1m4vA1 HIS 124 HB3 -0.18 -0.04 0.10 -0.04 3.20 3.04 1m4vA1 HIS 124 HD2 0.10 -0.04 -0.21 -0.04 6.97 6.78 1m4vA1 HIS 124 HE1 0.25 -0.01 -0.04 -0.04 7.75 7.91 1m4vA1 VAL 125 H -0.43 0.24 0.17 -0.55 8.24 7.66 1m4vA1 VAL 125 HA -0.26 0.35 1.16 -0.75 4.13 4.64 1m4vA1 VAL 125 HB -0.17 -0.02 0.10 -0.04 2.12 1.99 1m4vA1 VAL 125 HG13 -0.12 -0.01 -0.14 -0.04 0.97 0.66 1m4vA1 VAL 125 HG23 -0.15 -0.02 -0.16 -0.04 0.95 0.58 1m4vA1 LYS 126 H -0.12 0.53 0.34 -0.55 8.42 8.61 1m4vA1 LYS 126 HA -0.08 0.15 0.78 -0.75 4.32 4.41 1m4vA1 LYS 126 HB2 0.06 0.02 0.08 -0.04 1.87 1.99 1m4vA1 LYS 126 HB3 0.15 0.02 -0.11 -0.04 1.79 1.81 1m4vA1 LYS 126 HG2 0.20 0.03 -0.08 -0.04 1.46 1.57 1m4vA1 LYS 126 HG3 0.08 -0.09 -0.23 -0.04 1.46 1.18 1m4vA1 LYS 126 HD2 -0.66 0.01 -0.10 -0.04 1.69 0.90 1m4vA1 LYS 126 HD3 -0.37 -0.03 -0.15 -0.04 1.68 1.08 1m4vA1 LYS 126 HE2 -0.08 0.06 -0.62 -0.04 2.99 2.32 1m4vA1 LYS 126 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.86 1m4vA1 ARG 127 H -0.11 0.17 0.14 -0.55 8.46 8.10 1m4vA1 ARG 127 HA -0.21 0.26 0.77 -0.75 4.34 4.40 1m4vA1 ARG 127 HB2 -0.68 -0.05 0.09 -0.04 1.90 1.21 1m4vA1 ARG 127 HB3 -0.81 0.04 -0.14 -0.04 1.80 0.85 1m4vA1 ARG 127 HG2 -0.16 -0.07 -0.07 -0.04 1.67 1.32 1m4vA1 ARG 127 HG3 -0.26 -0.01 -0.04 -0.04 1.67 1.32 1m4vA1 ARG 127 HD2 -0.23 0.32 -0.17 -0.04 3.22 3.10 1m4vA1 ARG 127 HD3 -0.16 -0.03 -0.29 -0.04 3.22 2.70 1m4vA1 HIS 128 H -0.13 0.79 0.06 -0.55 8.41 8.59 1m4vA1 HIS 128 HA -0.17 0.11 0.74 -0.75 4.63 4.56 1m4vA1 HIS 128 HB2 -0.21 -0.03 -0.07 -0.04 3.26 2.91 1m4vA1 HIS 128 HB3 -0.18 0.02 0.06 -0.04 3.20 3.06 1m4vA1 HIS 128 HD2 -0.25 0.01 -0.09 -0.04 6.97 6.59 1m4vA1 HIS 128 HE1 -0.09 -0.08 -0.12 -0.04 7.75 7.42 1m4vA1 TYR 129 H -0.20 0.19 -0.04 -0.55 8.29 7.69 1m4vA1 TYR 129 HA -0.32 0.13 0.52 -0.75 4.56 4.15 1m4vA1 TYR 129 HB2 -0.13 -0.01 0.07 -0.04 3.06 2.96 1m4vA1 TYR 129 HB3 -0.59 -0.02 -0.05 -0.04 2.98 2.28 1m4vA1 TYR 129 HD2 -0.42 0.02 0.01 -0.04 7.15 6.72 1m4vA1 TYR 129 HE2 -0.48 0.00 -0.01 -0.04 6.85 6.32 1m4vA1 ILE 130 H -0.20 0.73 0.41 -0.55 8.25 8.63 1m4vA1 ILE 130 HA -0.11 0.12 0.87 -0.75 4.18 4.30 1m4vA1 ILE 130 HB -0.09 -0.05 0.09 -0.04 1.89 1.80 1m4vA1 ILE 130 HG12 -0.06 0.20 -0.10 -0.04 1.49 1.49 1m4vA1 ILE 130 HG13 -0.02 0.08 -0.03 -0.04 1.21 1.20 1m4vA1 ILE 130 HG23 -0.04 -0.04 -0.07 -0.04 0.93 0.73 1m4vA1 ILE 130 HD13 0.09 0.00 -0.16 -0.04 0.88 0.77 1m4vA1 TYR 131 H 0.06 0.13 0.14 -0.55 8.29 8.06 1m4vA1 TYR 131 HA -0.05 0.16 0.94 -0.75 4.56 4.85 1m4vA1 TYR 131 HB2 -0.02 -0.01 -0.02 -0.04 3.06 2.97 1m4vA1 TYR 131 HB3 -0.02 0.07 0.06 -0.04 2.98 3.05 1m4vA1 TYR 131 HD2 0.00 0.14 -0.21 -0.04 7.15 7.05 1m4vA1 TYR 131 HE2 0.01 -0.00 -0.20 -0.04 6.85 6.62 1m4vA1 LYS 132 H -0.00 0.03 0.04 -0.55 8.42 7.94 1m4vA1 LYS 132 HA -0.04 0.22 1.01 -0.75 4.32 4.77 1m4vA1 LYS 132 HB2 0.01 -0.04 0.01 -0.04 1.87 1.81 1m4vA1 LYS 132 HB3 0.01 0.11 -0.02 -0.04 1.79 1.84 1m4vA1 LYS 132 HG2 0.03 -0.00 -0.00 -0.04 1.46 1.45 1m4vA1 LYS 132 HG3 0.06 -0.03 -0.28 -0.04 1.46 1.16 1m4vA1 LYS 132 HD2 0.04 0.01 -0.06 -0.04 1.69 1.63 1m4vA1 LYS 132 HD3 0.04 -0.04 -0.05 -0.04 1.68 1.59 1m4vA1 LYS 132 HE2 0.03 -0.05 -0.05 -0.04 2.99 2.87 1m4vA1 LYS 132 HE3 0.01 0.17 0.11 -0.04 2.99 3.24 1m4vA1 GLU 133 H -0.03 0.19 0.15 -0.55 8.60 8.36 1m4vA1 GLU 133 HA -0.05 0.04 0.44 -0.75 4.29 3.96 1m4vA1 GLU 133 HB2 0.04 0.10 0.07 -0.04 2.09 2.26 1m4vA1 GLU 133 HB3 0.04 0.02 0.09 -0.04 1.99 2.09 1m4vA1 GLU 133 HG2 0.05 0.07 0.02 -0.04 2.34 2.44 1m4vA1 GLU 133 HG3 0.04 0.02 0.13 -0.04 2.34 2.48 1m4vA1 GLU 134 H 0.01 0.17 -0.12 -0.55 8.60 8.11 1m4vA1 GLU 134 HA 0.00 0.26 1.02 -0.75 4.29 4.82 1m4vA1 GLU 134 HB2 0.02 0.18 0.14 -0.04 2.09 2.39 1m4vA1 GLU 134 HB3 0.01 -0.01 -0.03 -0.04 1.99 1.93 1m4vA1 GLU 134 HG2 0.02 0.06 -0.08 -0.04 2.34 2.29 1m4vA1 GLU 134 HG3 0.02 -0.00 -0.14 -0.04 2.34 2.18 1m4vA1 VAL 135 H -0.01 0.70 0.25 -0.55 8.24 8.63 1m4vA1 VAL 135 HA -0.02 0.15 0.87 -0.75 4.13 4.38 1m4vA1 VAL 135 HB -0.01 0.00 -0.16 -0.04 2.12 1.91 1m4vA1 VAL 135 HG13 -0.02 0.00 -0.16 -0.04 0.97 0.75 1m4vA1 VAL 135 HG23 -0.04 0.04 -0.13 -0.04 0.95 0.79 1m4vA1 SER 136 H -0.03 0.15 0.08 -0.55 8.46 8.11 1m4vA1 SER 136 HA -0.03 0.25 0.79 -0.75 4.49 4.75 1m4vA1 SER 136 HB2 0.01 0.09 0.12 -0.04 3.95 4.13 1m4vA1 SER 136 HB3 0.02 0.14 -0.07 -0.04 3.93 3.97 1m4vA1 LEU 137 H -0.05 0.73 0.25 -0.55 8.37 8.75 1m4vA1 LEU 137 HA 0.03 0.05 0.36 -0.75 4.35 4.04 1m4vA1 LEU 137 HB2 -0.02 0.10 0.09 -0.04 1.64 1.77 1m4vA1 LEU 137 HB3 0.19 -0.02 0.00 -0.04 1.64 1.78 1m4vA1 LEU 137 HG -0.21 0.05 -0.13 -0.04 1.64 1.31 1m4vA1 LEU 137 HD13 -0.29 0.01 -0.01 -0.04 0.93 0.60 1m4vA1 LEU 137 HD23 -0.34 -0.00 -0.12 -0.04 0.89 0.39 1m4vA1 LYS 138 H -0.02 0.13 -0.25 -0.55 8.42 7.73 1m4vA1 LYS 138 HA -0.01 0.07 0.34 -0.75 4.32 3.96 1m4vA1 LYS 138 HB2 0.05 0.04 0.22 -0.04 1.87 2.14 1m4vA1 LYS 138 HB3 0.07 -0.10 0.15 -0.04 1.79 1.87 1m4vA1 LYS 138 HG2 0.25 -0.02 -0.26 -0.04 1.46 1.38 1m4vA1 LYS 138 HG3 0.15 -0.01 0.03 -0.04 1.46 1.58 1m4vA1 LYS 138 HD2 0.12 0.10 0.04 -0.04 1.69 1.91 1m4vA1 LYS 138 HD3 0.27 -0.05 0.02 -0.04 1.68 1.88 1m4vA1 LYS 138 HE2 -0.01 0.12 0.00 -0.04 2.99 3.06 1m4vA1 LYS 138 HE3 0.03 -0.08 -0.12 -0.04 2.99 2.78 1m4vA1 GLU 139 H -0.12 0.09 -0.19 -0.55 8.60 7.84 1m4vA1 GLU 139 HA -0.85 0.12 0.37 -0.75 4.29 3.17 1m4vA1 GLU 139 HB2 -0.58 -0.01 0.09 -0.04 2.09 1.56 1m4vA1 GLU 139 HB3 -0.28 0.02 0.07 -0.04 1.99 1.76 1m4vA1 GLU 139 HG2 -0.40 0.02 -0.20 -0.04 2.34 1.72 1m4vA1 GLU 139 HG3 -1.69 0.03 -0.00 -0.04 2.34 0.65 1m4vA1 LEU 140 H -0.11 0.36 -0.23 -0.55 8.37 7.84 1m4vA1 LEU 140 HA -0.12 0.06 0.34 -0.75 4.35 3.87 1m4vA1 LEU 140 HB2 0.03 0.03 0.07 -0.04 1.64 1.73 1m4vA1 LEU 140 HB3 0.01 -0.00 -0.13 -0.04 1.64 1.48 1m4vA1 LEU 140 HG -0.05 -0.01 -0.11 -0.04 1.64 1.44 1m4vA1 LEU 140 HD13 -0.02 -0.01 -0.15 -0.04 0.93 0.71 1m4vA1 LEU 140 HD23 -0.14 0.01 -0.10 -0.04 0.89 0.63 1m4vA1 ASP 141 H -0.21 0.65 -0.15 -0.55 8.40 8.14 1m4vA1 ASP 141 HA -0.38 -0.02 0.35 -0.75 4.63 3.83 1m4vA1 ASP 141 HB2 -1.73 -0.05 0.06 -0.04 2.71 0.95 1m4vA1 ASP 141 HB3 -0.34 0.14 0.16 -0.04 2.70 2.62 1m4vA1 PHE 142 H 0.15 0.57 -0.14 -0.55 8.34 8.37 1m4vA1 PHE 142 HA 0.40 0.02 0.39 -0.75 4.62 4.68 1m4vA1 PHE 142 HB2 0.27 0.02 0.08 -0.04 3.15 3.48 1m4vA1 PHE 142 HB3 0.15 -0.01 0.11 -0.04 3.06 3.27 1m4vA1 PHE 142 HD2 0.13 -0.07 -0.17 -0.04 7.28 7.13 1m4vA1 PHE 142 HE2 -0.30 0.05 -0.13 -0.04 7.38 6.95 1m4vA1 PHE 142 HZ -0.12 0.24 -0.22 -0.04 7.32 7.17 1m4vA1 LYS 143 H 0.12 0.61 -0.06 -0.55 8.42 8.54 1m4vA1 LYS 143 HA 0.19 0.08 0.43 -0.75 4.32 4.27 1m4vA1 LYS 143 HB2 0.06 0.05 0.09 -0.04 1.87 2.03 1m4vA1 LYS 143 HB3 0.18 -0.05 -0.01 -0.04 1.79 1.87 1m4vA1 LYS 143 HG2 0.04 0.03 0.07 -0.04 1.46 1.56 1m4vA1 LYS 143 HG3 -0.02 -0.08 -0.04 -0.04 1.46 1.28 1m4vA1 LYS 143 HD2 0.15 -0.02 -0.02 -0.04 1.69 1.76 1m4vA1 LYS 143 HD3 0.29 0.05 -0.02 -0.04 1.68 1.96 1m4vA1 LYS 143 HE2 0.24 0.01 -0.06 -0.04 2.99 3.14 1m4vA1 LYS 143 HE3 0.41 0.01 -0.07 -0.04 2.99 3.29 1m4vA1 LEU 144 H -0.09 0.62 -0.21 -0.55 8.37 8.15 1m4vA1 LEU 144 HA -0.13 0.03 0.45 -0.75 4.35 3.94 1m4vA1 LEU 144 HB2 -0.15 0.09 0.09 -0.04 1.64 1.63 1m4vA1 LEU 144 HB3 -0.29 -0.08 -0.06 -0.04 1.64 1.17 1m4vA1 LEU 144 HG -0.48 0.12 0.03 -0.04 1.64 1.27 1m4vA1 LEU 144 HD13 -0.30 -0.04 -0.17 -0.04 0.93 0.38 1m4vA1 LEU 144 HD23 -1.39 -0.02 -0.09 -0.04 0.89 -0.65 1m4vA1 ARG 145 H -0.14 0.61 -0.09 -0.55 8.46 8.29 1m4vA1 ARG 145 HA -0.06 -0.03 0.42 -0.75 4.34 3.91 1m4vA1 ARG 145 HB2 -0.54 0.16 0.11 -0.04 1.90 1.59 1m4vA1 ARG 145 HB3 -0.35 -0.04 -0.02 -0.04 1.80 1.34 1m4vA1 ARG 145 HG2 -0.20 -0.10 -0.02 -0.04 1.67 1.30 1m4vA1 ARG 145 HG3 -0.37 0.28 0.09 -0.04 1.67 1.63 1m4vA1 ARG 145 HD2 -2.04 0.02 -0.05 -0.04 3.22 1.11 1m4vA1 ARG 145 HD3 -0.32 -0.01 -0.05 -0.04 3.22 2.80 1m4vA1 GLN 146 H -0.09 0.51 -0.24 -0.55 8.47 8.10 1m4vA1 GLN 146 HA -0.04 0.09 0.36 -0.75 4.36 4.03 1m4vA1 GLN 146 HB2 -0.19 0.23 0.18 -0.04 2.15 2.33 1m4vA1 GLN 146 HB3 0.05 0.06 0.22 -0.04 2.02 2.31 1m4vA1 GLN 146 HG2 0.11 -0.09 -0.24 -0.04 2.40 2.13 1m4vA1 GLN 146 HG3 0.04 0.04 0.06 -0.04 2.39 2.49 1m4vA1 GLN 146 HE21 0.19 -0.07 -0.03 -0.04 6.97 7.02 1m4vA1 GLN 146 HE22 0.17 -0.01 -0.04 -0.04 7.69 7.78 1m4vA1 TYR 147 H 0.21 0.44 -0.31 -0.55 8.29 8.07 1m4vA1 TYR 147 HA 0.10 0.02 0.39 -0.75 4.56 4.32 1m4vA1 TYR 147 HB2 0.15 0.09 0.11 -0.04 3.06 3.37 1m4vA1 TYR 147 HB3 0.23 0.14 0.09 -0.04 2.98 3.39 1m4vA1 TYR 147 HD2 0.32 0.02 -0.11 -0.04 7.15 7.34 1m4vA1 TYR 147 HE2 0.34 -0.01 -0.09 -0.04 6.85 7.05 1m4vA1 LEU 148 H 0.21 0.45 -0.23 -0.55 8.37 8.25 1m4vA1 LEU 148 HA 0.33 0.01 0.41 -0.75 4.35 4.34 1m4vA1 LEU 148 HB2 0.03 0.13 0.10 -0.04 1.64 1.85 1m4vA1 LEU 148 HB3 0.04 -0.10 -0.04 -0.04 1.64 1.50 1m4vA1 LEU 148 HG 0.36 0.25 0.00 -0.04 1.64 2.21 1m4vA1 LEU 148 HD13 0.10 -0.03 -0.12 -0.04 0.93 0.84 1m4vA1 LEU 148 HD23 0.08 -0.02 -0.10 -0.04 0.89 0.80 1m4vA1 ILE 149 H 0.02 0.66 -0.22 -0.55 8.25 8.16 1m4vA1 ILE 149 HA -0.03 -0.01 0.46 -0.75 4.18 3.85 1m4vA1 ILE 149 HB 0.02 0.14 0.11 -0.04 1.89 2.12 1m4vA1 ILE 149 HG12 0.12 0.06 -0.09 -0.04 1.49 1.53 1m4vA1 ILE 149 HG13 -0.01 0.05 -0.04 -0.04 1.21 1.17 1m4vA1 ILE 149 HG23 0.04 0.01 -0.16 -0.04 0.93 0.79 1m4vA1 ILE 149 HD13 0.23 0.01 -0.20 -0.04 0.88 0.88 1m4vA1 GLN 150 H -0.03 0.53 -0.10 -0.55 8.47 8.32 1m4vA1 GLN 150 HA -0.08 0.04 0.39 -0.75 4.36 3.95 1m4vA1 GLN 150 HB2 -0.03 0.05 0.12 -0.04 2.15 2.25 1m4vA1 GLN 150 HB3 -0.11 0.05 0.15 -0.04 2.02 2.07 1m4vA1 GLN 150 HG2 -0.05 -0.04 -0.03 -0.04 2.40 2.24 1m4vA1 GLN 150 HG3 -0.15 -0.01 -0.24 -0.04 2.39 1.94 1m4vA1 GLN 150 HE21 -0.02 -0.03 0.01 -0.04 6.97 6.89 1m4vA1 GLN 150 HE22 -0.01 0.05 0.02 -0.04 7.69 7.70 1m4vA1 ASN 151 H -0.25 0.39 -0.22 -0.55 8.53 7.91 1m4vA1 ASN 151 HA -0.44 0.24 1.07 -0.75 4.76 4.88 1m4vA1 ASN 151 HB2 -0.89 0.08 0.00 -0.04 2.88 2.03 1m4vA1 ASN 151 HB3 -1.06 -0.06 0.06 -0.04 2.79 1.68 1m4vA1 ASN 151 HD21 -0.41 -0.05 -0.04 -0.04 7.03 6.49 1m4vA1 ASN 151 HD22 -1.32 0.11 0.02 -0.04 7.74 6.51 1m4vA1 PHE 152 H -0.12 0.47 -0.08 -0.55 8.34 8.05 1m4vA1 PHE 152 HA -0.16 0.21 0.89 -0.75 4.62 4.80 1m4vA1 PHE 152 HB2 -0.10 0.01 0.10 -0.04 3.15 3.12 1m4vA1 PHE 152 HB3 -0.11 -0.07 0.11 -0.04 3.06 2.95 1m4vA1 PHE 152 HD2 -0.19 0.01 -0.11 -0.04 7.28 6.95 1m4vA1 PHE 152 HE2 -0.14 -0.01 -0.13 -0.04 7.38 7.06 1m4vA1 PHE 152 HZ -1.14 -0.04 -0.09 -0.04 7.32 6.00 1m4vA1 ASP 153 H -0.11 0.24 -0.14 -0.55 8.40 7.84 1m4vA1 ASP 153 HA -0.05 0.15 0.26 -0.75 4.63 4.23 1m4vA1 ASP 153 HB2 -0.03 0.12 -0.19 -0.04 2.71 2.56 1m4vA1 ASP 153 HB3 -0.03 -0.10 0.12 -0.04 2.70 2.65 1m4vA1 LEU 154 H -0.04 0.36 -0.37 -0.55 8.37 7.77 1m4vA1 LEU 154 HA -0.17 -0.05 0.39 -0.75 4.35 3.76 1m4vA1 LEU 154 HB2 -0.15 0.00 -0.18 -0.04 1.64 1.27 1m4vA1 LEU 154 HB3 -0.20 0.02 -0.27 -0.04 1.64 1.14 1m4vA1 LEU 154 HG -1.76 0.05 -0.25 -0.04 1.64 -0.36 1m4vA1 LEU 154 HD13 -0.40 -0.04 0.01 -0.04 0.93 0.47 1m4vA1 LEU 154 HD23 -0.37 0.02 -0.08 -0.04 0.89 0.42 1m4vA1 TYR 155 H -0.13 0.10 0.21 -0.55 8.29 7.92 1m4vA1 TYR 155 HA 0.04 0.08 0.35 -0.75 4.56 4.28 1m4vA1 TYR 155 HB2 0.08 0.27 0.07 -0.04 3.06 3.44 1m4vA1 TYR 155 HB3 0.15 0.02 0.12 -0.04 2.98 3.23 1m4vA1 TYR 155 HD2 0.07 0.02 -0.07 -0.04 7.15 7.14 1m4vA1 TYR 155 HE2 0.04 0.07 -0.08 -0.04 6.85 6.85 1m4vA1 LYS 156 H 0.06 0.46 -0.17 -0.55 8.42 8.22 1m4vA1 LYS 156 HA 0.15 0.10 0.63 -0.75 4.32 4.45 1m4vA1 LYS 156 HB2 0.02 0.19 0.08 -0.04 1.87 2.10 1m4vA1 LYS 156 HB3 0.02 -0.07 0.03 -0.04 1.79 1.73 1m4vA1 LYS 156 HG2 -0.01 -0.01 -0.04 -0.04 1.46 1.36 1m4vA1 LYS 156 HG3 0.00 0.05 -0.16 -0.04 1.46 1.31 1m4vA1 LYS 156 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.59 1m4vA1 LYS 156 HD3 -0.02 -0.05 -0.01 -0.04 1.68 1.56 1m4vA1 LYS 156 HE2 -0.05 -0.03 -0.02 -0.04 2.99 2.84 1m4vA1 LYS 156 HE3 -0.05 -0.01 -0.03 -0.04 2.99 2.86 1m4vA1 LYS 157 H 0.05 0.09 0.04 -0.55 8.42 8.05 1m4vA1 LYS 157 HA -0.09 0.14 0.62 -0.75 4.32 4.23 1m4vA1 LYS 157 HB2 0.03 -0.03 0.09 -0.04 1.87 1.91 1m4vA1 LYS 157 HB3 0.01 0.07 -0.17 -0.04 1.79 1.66 1m4vA1 LYS 157 HG2 0.02 -0.07 -0.06 -0.04 1.46 1.30 1m4vA1 LYS 157 HG3 0.05 0.15 -0.39 -0.04 1.46 1.23 1m4vA1 LYS 157 HD2 0.02 -0.16 -0.04 -0.04 1.69 1.46 1m4vA1 LYS 157 HD3 0.03 0.01 -0.03 -0.04 1.68 1.64 1m4vA1 LYS 157 HE2 0.01 -0.02 -0.09 -0.04 2.99 2.84 1m4vA1 LYS 157 HE3 -0.00 0.04 -0.06 -0.04 2.99 2.93 1m4vA1 PHE 158 H 0.02 0.13 0.10 -0.55 8.34 8.04 1m4vA1 PHE 158 HA 0.06 0.12 0.52 -0.75 4.62 4.57 1m4vA1 PHE 158 HB2 0.02 0.01 0.16 -0.04 3.15 3.30 1m4vA1 PHE 158 HB3 0.03 -0.06 0.05 -0.04 3.06 3.03 1m4vA1 PHE 158 HD2 0.00 0.02 0.06 -0.04 7.28 7.32 1m4vA1 PHE 158 HE2 -0.05 0.07 -0.03 -0.04 7.38 7.33 1m4vA1 PHE 158 HZ -0.07 -0.07 -0.50 -0.04 7.32 6.64 1m4vA1 PRO 159 HA 0.07 0.03 0.48 -0.51 4.44 4.51 1m4vA1 PRO 159 HB2 0.11 0.01 -0.13 -0.04 2.28 2.23 1m4vA1 PRO 159 HB3 0.08 0.02 0.07 -0.04 2.02 2.15 1m4vA1 PRO 159 HG2 0.21 0.02 0.06 -0.04 2.03 2.27 1m4vA1 PRO 159 HG3 0.37 0.19 0.00 -0.04 2.03 2.55 1m4vA1 PRO 159 HD2 0.35 0.03 0.29 -0.04 3.68 4.30 1m4vA1 PRO 159 HD3 0.29 0.24 0.29 -0.04 3.65 4.43 1m4vA1 LYS 160 H 0.17 0.06 -0.20 -0.55 8.42 7.89 1m4vA1 LYS 160 HA 0.06 0.03 0.30 -0.75 4.32 3.96 1m4vA1 LYS 160 HB2 0.05 0.12 -0.09 -0.04 1.87 1.92 1m4vA1 LYS 160 HB3 0.03 -0.01 0.16 -0.04 1.79 1.93 1m4vA1 LYS 160 HG2 0.03 -0.02 -0.00 -0.04 1.46 1.43 1m4vA1 LYS 160 HG3 0.12 0.10 -0.27 -0.04 1.46 1.37 1m4vA1 LYS 160 HD2 0.05 0.04 -0.04 -0.04 1.69 1.70 1m4vA1 LYS 160 HD3 0.02 -0.01 0.00 -0.04 1.68 1.65 1m4vA1 LYS 160 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 1m4vA1 LYS 160 HE3 0.10 0.02 0.00 -0.04 2.99 3.07 1m4vA1 ASP 161 H 0.03 0.11 0.19 -0.55 8.40 8.19 1m4vA1 ASP 161 HA 0.04 0.15 0.66 -0.75 4.63 4.73 1m4vA1 ASP 161 HB2 0.02 0.02 0.10 -0.04 2.71 2.80 1m4vA1 ASP 161 HB3 0.02 0.01 0.18 -0.04 2.70 2.86 1m4vA1 SER 162 H 0.04 0.54 -0.34 -0.55 8.46 8.16 1m4vA1 SER 162 HA 0.01 0.22 0.57 -0.75 4.49 4.54 1m4vA1 SER 162 HB2 0.02 -0.11 0.10 -0.04 3.95 3.92 1m4vA1 SER 162 HB3 -0.00 0.03 0.15 -0.04 3.93 4.06 1m4vA1 LYS 163 H 0.01 0.37 0.43 -0.55 8.42 8.68 1m4vA1 LYS 163 HA 0.07 0.16 0.98 -0.75 4.32 4.78 1m4vA1 LYS 163 HB2 0.01 -0.04 0.01 -0.04 1.87 1.81 1m4vA1 LYS 163 HB3 0.04 -0.02 -0.01 -0.04 1.79 1.76 1m4vA1 LYS 163 HG2 0.06 -0.10 -0.07 -0.04 1.46 1.31 1m4vA1 LYS 163 HG3 0.03 0.32 -0.44 -0.04 1.46 1.32 1m4vA1 LYS 163 HD2 0.01 0.00 -0.05 -0.04 1.69 1.61 1m4vA1 LYS 163 HD3 0.03 -0.06 -0.09 -0.04 1.68 1.52 1m4vA1 LYS 163 HE2 0.03 -0.03 -0.04 -0.04 2.99 2.91 1m4vA1 LYS 163 HE3 0.05 -0.06 -0.05 -0.04 2.99 2.88 1m4vA1 ILE 164 H 0.10 0.49 0.38 -0.55 8.25 8.67 1m4vA1 ILE 164 HA 0.10 0.31 1.12 -0.75 4.18 4.96 1m4vA1 ILE 164 HB 0.30 -0.07 0.17 -0.04 1.89 2.24 1m4vA1 ILE 164 HG12 0.26 0.05 -0.04 -0.04 1.49 1.71 1m4vA1 ILE 164 HG13 0.14 -0.04 -0.18 -0.04 1.21 1.08 1m4vA1 ILE 164 HG23 0.11 -0.00 -0.19 -0.04 0.93 0.81 1m4vA1 ILE 164 HD13 0.12 0.00 -0.13 -0.04 0.88 0.83 1m4vA1 LYS 165 H 0.02 0.80 0.39 -0.55 8.42 9.08 1m4vA1 LYS 165 HA -0.09 0.30 1.12 -0.75 4.32 4.89 1m4vA1 LYS 165 HB2 -0.08 -0.01 -0.08 -0.04 1.87 1.66 1m4vA1 LYS 165 HB3 -0.08 -0.06 0.16 -0.04 1.79 1.77 1m4vA1 LYS 165 HG2 -0.13 -0.03 -0.25 -0.04 1.46 1.01 1m4vA1 LYS 165 HG3 -0.14 0.04 -0.05 -0.04 1.46 1.27 1m4vA1 LYS 165 HD2 -0.27 -0.00 -0.08 -0.04 1.69 1.29 1m4vA1 LYS 165 HD3 -0.22 -0.02 -0.08 -0.04 1.68 1.33 1m4vA1 LYS 165 HE2 -0.62 0.01 -0.11 -0.04 2.99 2.23 1m4vA1 LYS 165 HE3 -1.54 -0.01 -0.10 -0.04 2.99 1.30 1m4vA1 VAL 166 H -0.11 0.64 0.28 -0.55 8.24 8.50 1m4vA1 VAL 166 HA -0.03 0.18 1.00 -0.75 4.13 4.52 1m4vA1 VAL 166 HB 0.02 -0.12 0.18 -0.04 2.12 2.16 1m4vA1 VAL 166 HG13 0.02 0.01 -0.18 -0.04 0.97 0.78 1m4vA1 VAL 166 HG23 -0.20 0.01 -0.15 -0.04 0.95 0.57 1m4vA1 ILE 167 H 0.00 0.74 0.39 -0.55 8.25 8.84 1m4vA1 ILE 167 HA 0.07 0.16 0.92 -0.75 4.18 4.57 1m4vA1 ILE 167 HB -0.01 -0.02 0.17 -0.04 1.89 1.99 1m4vA1 ILE 167 HG12 -0.07 0.02 -0.13 -0.04 1.49 1.27 1m4vA1 ILE 167 HG13 -0.05 -0.03 -0.19 -0.04 1.21 0.91 1m4vA1 ILE 167 HG23 0.00 0.04 -0.10 -0.04 0.93 0.83 1m4vA1 ILE 167 HD13 -0.08 -0.00 -0.10 -0.04 0.88 0.65 1m4vA1 MET 168 H 0.04 0.80 0.36 -0.55 8.47 9.12 1m4vA1 MET 168 HA 0.04 0.15 0.92 -0.75 4.52 4.87 1m4vA1 MET 168 HB2 0.01 -0.11 0.09 -0.04 2.15 2.10 1m4vA1 MET 168 HB3 0.04 -0.01 0.16 -0.04 2.03 2.18 1m4vA1 MET 168 HG2 0.06 0.12 -0.12 -0.04 2.63 2.64 1m4vA1 MET 168 HG3 0.12 -0.05 -0.09 -0.04 2.56 2.49 1m4vA1 MET 168 HE3 0.09 0.01 -0.14 -0.04 2.10 2.01 1m4vA1 LYS 169 H 0.02 0.76 0.34 -0.55 8.42 8.98 1m4vA1 LYS 169 HA 0.01 0.10 0.42 -0.75 4.32 4.10 1m4vA1 LYS 169 HB2 0.01 -0.04 0.13 -0.04 1.87 1.93 1m4vA1 LYS 169 HB3 0.01 0.00 0.11 -0.04 1.79 1.87 1m4vA1 LYS 169 HG2 0.01 -0.02 -0.08 -0.04 1.46 1.32 1m4vA1 LYS 169 HG3 0.01 0.07 -0.42 -0.04 1.46 1.08 1m4vA1 LYS 169 HD2 0.01 0.04 0.07 -0.04 1.69 1.77 1m4vA1 LYS 169 HD3 0.01 -0.07 0.02 -0.04 1.68 1.60 1m4vA1 LYS 169 HE2 0.01 -0.07 -0.01 -0.04 2.99 2.88 1m4vA1 LYS 169 HE3 0.01 0.18 -0.14 -0.04 2.99 2.99 1m4vA1 ASP 170 H 0.01 0.01 -0.32 -0.55 8.40 7.55 1m4vA1 ASP 170 HA 0.00 0.24 0.79 -0.75 4.63 4.91 1m4vA1 ASP 170 HB2 -0.00 0.05 0.16 -0.04 2.71 2.88 1m4vA1 ASP 170 HB3 0.00 -0.01 0.06 -0.04 2.70 2.71 1m4vA1 GLY 171 H 0.01 0.49 -0.31 -0.55 8.43 8.07 1m4vA1 GLY 171 HA2 0.02 0.05 0.32 -0.51 4.01 3.89 1m4vA1 GLY 171 HA3 0.01 0.14 0.63 -0.51 4.01 4.28 1m4vA1 GLY 172 H -0.03 -0.06 -0.36 -0.55 8.43 7.43 1m4vA1 GLY 172 HA2 -0.12 0.14 0.54 -0.51 4.01 4.06 1m4vA1 GLY 172 HA3 -0.16 -0.01 0.30 -0.51 4.01 3.64 1m4vA1 TYR 173 H -0.57 0.23 0.24 -0.55 8.29 7.64 1m4vA1 TYR 173 HA -0.19 0.22 0.84 -0.75 4.56 4.68 1m4vA1 TYR 173 HB2 -0.10 0.02 -0.03 -0.04 3.06 2.91 1m4vA1 TYR 173 HB3 -0.10 0.06 -0.19 -0.04 2.98 2.71 1m4vA1 TYR 173 HD2 -0.10 0.09 -0.27 -0.04 7.15 6.84 1m4vA1 TYR 173 HE2 -0.06 0.00 -0.06 -0.04 6.85 6.69 1m4vA1 TYR 174 H 0.09 0.55 0.38 -0.55 8.29 8.76 1m4vA1 TYR 174 HA -0.10 0.16 0.93 -0.75 4.56 4.79 1m4vA1 TYR 174 HB2 -0.25 -0.03 0.09 -0.04 3.06 2.83 1m4vA1 TYR 174 HB3 -0.24 0.02 0.04 -0.04 2.98 2.77 1m4vA1 TYR 174 HD2 -0.05 0.04 -0.01 -0.04 7.15 7.09 1m4vA1 TYR 174 HE2 -0.02 -0.01 -0.07 -0.04 6.85 6.71 1m4vA1 THR 175 H 0.02 0.21 0.21 -0.55 8.28 8.17 1m4vA1 THR 175 HA -0.13 0.37 1.18 -0.75 4.39 5.06 1m4vA1 THR 175 HB 0.06 -0.04 0.09 -0.04 4.32 4.39 1m4vA1 THR 175 HG23 0.05 -0.00 -0.17 -0.04 1.22 1.06 1m4vA1 PHE 176 H -0.03 0.71 0.31 -0.55 8.34 8.78 1m4vA1 PHE 176 HA 0.05 0.14 0.93 -0.75 4.62 4.98 1m4vA1 PHE 176 HB2 0.01 -0.06 0.20 -0.04 3.15 3.26 1m4vA1 PHE 176 HB3 0.02 0.08 -0.01 -0.04 3.06 3.11 1m4vA1 PHE 176 HD2 -0.00 0.07 -0.07 -0.04 7.28 7.24 1m4vA1 PHE 176 HE2 -0.06 -0.02 -0.16 -0.04 7.38 7.11 1m4vA1 PHE 176 HZ -0.09 -0.05 -0.04 -0.04 7.32 7.09 1m4vA1 GLU 177 H 0.17 0.16 0.05 -0.55 8.60 8.43 1m4vA1 GLU 177 HA 0.10 0.15 0.67 -0.75 4.29 4.45 1m4vA1 GLU 177 HB2 0.10 0.00 0.14 -0.04 2.09 2.29 1m4vA1 GLU 177 HB3 0.08 0.01 0.04 -0.04 1.99 2.08 1m4vA1 GLU 177 HG2 0.07 0.05 -0.03 -0.04 2.34 2.40 1m4vA1 GLU 177 HG3 0.09 -0.03 -0.01 -0.04 2.34 2.35 1m4vA1 LEU 178 H 0.09 0.64 0.33 -0.55 8.37 8.89 1m4vA1 LEU 178 HA 0.13 0.13 0.37 -0.75 4.35 4.22 1m4vA1 LEU 178 HB2 0.05 0.06 -0.02 -0.04 1.64 1.70 1m4vA1 LEU 178 HB3 0.01 -0.05 0.04 -0.04 1.64 1.60 1m4vA1 LEU 178 HG 0.06 0.05 -0.16 -0.04 1.64 1.55 1m4vA1 LEU 178 HD13 -0.03 -0.02 -0.17 -0.04 0.93 0.67 1m4vA1 LEU 178 HD23 0.02 -0.01 -0.15 -0.04 0.89 0.71 1m4vA1 ASN 179 H 0.12 0.12 -0.29 -0.55 8.53 7.93 1m4vA1 ASN 179 HA 0.21 0.06 0.49 -0.75 4.76 4.77 1m4vA1 ASN 179 HB2 0.11 -0.08 0.16 -0.04 2.88 3.02 1m4vA1 ASN 179 HB3 0.11 0.19 0.09 -0.04 2.79 3.15 1m4vA1 ASN 179 HD21 0.05 -0.05 -0.05 -0.04 7.03 6.94 1m4vA1 ASN 179 HD22 0.06 0.01 -0.02 -0.04 7.74 7.75 1m4vA1 LYS 180 H 0.13 0.40 -0.50 -0.55 8.42 7.90 1m4vA1 LYS 180 HA 0.06 0.07 0.58 -0.75 4.32 4.29 1m4vA1 LYS 180 HB2 0.05 -0.02 0.07 -0.04 1.87 1.93 1m4vA1 LYS 180 HB3 0.06 0.02 -0.18 -0.04 1.79 1.65 1m4vA1 LYS 180 HG2 0.09 -0.07 -0.10 -0.04 1.46 1.33 1m4vA1 LYS 180 HG3 0.08 0.15 -0.23 -0.04 1.46 1.42 1m4vA1 LYS 180 HD2 0.07 -0.06 -0.03 -0.04 1.69 1.62 1m4vA1 LYS 180 HD3 0.05 0.01 -0.04 -0.04 1.68 1.66 1m4vA1 LYS 180 HE2 0.05 -0.01 -0.04 -0.04 2.99 2.94 1m4vA1 LYS 180 HE3 0.05 0.04 -0.12 -0.04 2.99 2.93 1m4vA1 LYS 181 H 0.04 0.07 0.08 -0.55 8.42 8.06 1m4vA1 LYS 181 HA 0.25 0.07 0.42 -0.75 4.32 4.31 1m4vA1 LYS 181 HB2 -0.08 0.00 0.10 -0.04 1.87 1.84 1m4vA1 LYS 181 HB3 -0.05 -0.04 0.04 -0.04 1.79 1.70 1m4vA1 LYS 181 HG2 -0.08 0.24 -0.06 -0.04 1.46 1.52 1m4vA1 LYS 181 HG3 -0.26 -0.03 0.06 -0.04 1.46 1.20 1m4vA1 LYS 181 HD2 -0.54 0.00 0.01 -0.04 1.69 1.12 1m4vA1 LYS 181 HD3 -0.20 -0.04 -0.01 -0.04 1.68 1.39 1m4vA1 LYS 181 HE2 -0.16 -0.00 -0.00 -0.04 2.99 2.78 1m4vA1 LYS 181 HE3 -1.32 0.02 -0.01 -0.04 2.99 1.65 1m4vA1 LEU 182 H 0.25 0.11 0.11 -0.55 8.37 8.29 1m4vA1 LEU 182 HA 0.04 0.03 0.43 -0.75 4.35 4.10 1m4vA1 LEU 182 HB2 -0.01 0.03 0.07 -0.04 1.64 1.69 1m4vA1 LEU 182 HB3 0.08 0.00 0.04 -0.04 1.64 1.73 1m4vA1 LEU 182 HG -0.08 0.06 -0.30 -0.04 1.64 1.28 1m4vA1 LEU 182 HD13 -0.02 -0.03 0.03 -0.04 0.93 0.86 1m4vA1 LEU 182 HD23 -0.15 -0.01 -0.17 -0.04 0.89 0.52 1m4vA1 GLN 183 H -0.05 0.08 0.16 -0.55 8.47 8.11 1m4vA1 GLN 183 HA -0.08 0.21 0.42 -0.75 4.36 4.16 1m4vA1 GLN 183 HB2 -0.39 -0.08 0.13 -0.04 2.15 1.77 1m4vA1 GLN 183 HB3 -0.09 -0.06 0.05 -0.04 2.02 1.88 1m4vA1 GLN 183 HG2 0.15 0.00 0.05 -0.04 2.40 2.56 1m4vA1 GLN 183 HG3 0.03 0.13 0.04 -0.04 2.39 2.55 1m4vA1 GLN 183 HE21 0.07 -0.00 0.05 -0.04 6.97 7.04 1m4vA1 GLN 183 HE22 0.08 0.01 0.03 -0.04 7.69 7.77 1m4vA1 PRO 184 HA -0.42 0.09 0.40 -0.51 4.44 4.00 1m4vA1 PRO 184 HB2 -0.50 -0.00 0.06 -0.04 2.28 1.80 1m4vA1 PRO 184 HB3 -1.07 0.06 0.08 -0.04 2.02 1.05 1m4vA1 PRO 184 HG2 -0.25 0.07 0.09 -0.04 2.03 1.90 1m4vA1 PRO 184 HG3 -0.28 0.11 0.10 -0.04 2.03 1.92 1m4vA1 PRO 184 HD2 -0.10 0.06 0.20 -0.04 3.68 3.80 1m4vA1 PRO 184 HD3 -0.11 0.27 0.23 -0.04 3.65 4.00 1m4vA1 HIS 185 H -0.20 0.17 -0.24 -0.55 8.41 7.59 1m4vA1 HIS 185 HA -0.93 0.09 0.40 -0.75 4.63 3.43 1m4vA1 HIS 185 HB2 -0.07 -0.02 0.16 -0.04 3.26 3.29 1m4vA1 HIS 185 HB3 -0.16 0.05 0.09 -0.04 3.20 3.13 1m4vA1 HIS 185 HD2 -0.02 -0.03 -0.09 -0.04 6.97 6.79 1m4vA1 HIS 185 HE1 -0.03 0.04 0.00 -0.04 7.75 7.72 1m4vA1 ARG 186 H -0.49 0.65 -0.54 -0.55 8.46 7.53 1m4vA1 ARG 186 HA -0.16 0.14 0.90 -0.75 4.34 4.46 1m4vA1 ARG 186 HB2 -0.22 0.18 0.04 -0.04 1.90 1.86 1m4vA1 ARG 186 HB3 -0.09 -0.05 0.12 -0.04 1.80 1.74 1m4vA1 ARG 186 HG2 -0.20 0.02 -0.01 -0.04 1.67 1.44 1m4vA1 ARG 186 HG3 -0.89 -0.07 -0.11 -0.04 1.67 0.56 1m4vA1 ARG 186 HD2 -0.07 0.03 0.04 -0.04 3.22 3.18 1m4vA1 ARG 186 HD3 -0.11 -0.07 0.08 -0.04 3.22 3.08 1m4vA1 MET 187 H -0.29 0.49 -0.08 -0.55 8.47 8.05 1m4vA1 MET 187 HA -0.03 0.02 0.45 -0.75 4.52 4.21 1m4vA1 MET 187 HB2 -0.06 0.12 0.00 -0.04 2.15 2.16 1m4vA1 MET 187 HB3 0.07 0.10 0.10 -0.04 2.03 2.25 1m4vA1 MET 187 HG2 -0.01 -0.07 -0.08 -0.04 2.63 2.43 1m4vA1 MET 187 HG3 -0.14 0.07 -0.12 -0.04 2.56 2.33 1m4vA1 MET 187 HE3 0.10 0.00 -0.11 -0.04 2.10 2.05 1m4vA1 SER 188 H 0.01 0.12 -0.62 -0.55 8.46 7.42 1m4vA1 SER 188 HA 0.09 0.09 0.88 -0.75 4.49 4.80 1m4vA1 SER 188 HB2 0.19 -0.01 -0.18 -0.04 3.95 3.91 1m4vA1 SER 188 HB3 0.11 0.04 0.11 -0.04 3.93 4.15 1m4vA1 ASP 189 H -0.01 0.42 -0.14 -0.55 8.40 8.13 1m4vA1 ASP 189 HA 0.01 0.02 0.58 -0.75 4.63 4.49 1m4vA1 ASP 189 HB2 -0.05 0.07 0.23 -0.04 2.71 2.91 1m4vA1 ASP 189 HB3 -0.08 0.03 0.05 -0.04 2.70 2.67 1m4vA1 VAL 190 H -0.01 0.19 0.27 -0.55 8.24 8.15 1m4vA1 VAL 190 HA -0.04 0.14 1.00 -0.75 4.13 4.48 1m4vA1 VAL 190 HB 0.01 -0.03 0.05 -0.04 2.12 2.11 1m4vA1 VAL 190 HG13 0.00 -0.01 -0.17 -0.04 0.97 0.75 1m4vA1 VAL 190 HG23 0.02 0.05 -0.20 -0.04 0.95 0.77 1m4vA1 ILE 191 H -0.03 0.67 0.30 -0.55 8.25 8.64 1m4vA1 ILE 191 HA 0.01 0.17 0.80 -0.75 4.18 4.41 1m4vA1 ILE 191 HB 0.03 -0.01 0.02 -0.04 1.89 1.90 1m4vA1 ILE 191 HG12 -0.07 0.08 -0.10 -0.04 1.49 1.36 1m4vA1 ILE 191 HG13 -0.02 -0.04 -0.46 -0.04 1.21 0.65 1m4vA1 ILE 191 HG23 -0.12 -0.01 -0.25 -0.04 0.93 0.51 1m4vA1 ILE 191 HD13 -0.04 0.00 -0.20 -0.04 0.88 0.60 1m4vA1 ASP 192 H 0.03 0.15 0.15 -0.55 8.40 8.17 1m4vA1 ASP 192 HA 0.01 0.39 0.87 -0.75 4.63 5.15 1m4vA1 ASP 192 HB2 0.02 0.04 0.16 -0.04 2.71 2.88 1m4vA1 ASP 192 HB3 0.02 -0.08 0.20 -0.04 2.70 2.80 1m4vA1 GLY 193 H -0.01 0.46 0.00 -0.55 8.43 8.34 1m4vA1 GLY 193 HA2 -0.01 0.01 0.24 -0.51 4.01 3.74 1m4vA1 GLY 193 HA3 -0.03 0.23 0.25 -0.51 4.01 3.95 1m4vA1 ARG 194 H -0.01 0.07 -0.35 -0.55 8.46 7.62 1m4vA1 ARG 194 HA -0.01 0.18 0.46 -0.75 4.34 4.22 1m4vA1 ARG 194 HB2 0.02 -0.05 -0.00 -0.04 1.90 1.82 1m4vA1 ARG 194 HB3 0.02 0.06 0.08 -0.04 1.80 1.92 1m4vA1 ARG 194 HG2 -0.01 0.18 -0.04 -0.04 1.67 1.75 1m4vA1 ARG 194 HG3 -0.05 -0.10 -0.11 -0.04 1.67 1.37 1m4vA1 ARG 194 HD2 0.07 0.03 0.00 -0.04 3.22 3.28 1m4vA1 ARG 194 HD3 0.06 -0.01 -0.03 -0.04 3.22 3.20 1m4vA1 ASN 195 H 0.01 0.50 -0.36 -0.55 8.53 8.14 1m4vA1 ASN 195 HA 0.02 0.24 0.80 -0.75 4.76 5.06 1m4vA1 ASN 195 HB2 0.03 0.09 0.12 -0.04 2.88 3.08 1m4vA1 ASN 195 HB3 0.03 -0.16 0.20 -0.04 2.79 2.82 1m4vA1 ASN 195 HD21 0.02 0.04 0.02 -0.04 7.03 7.07 1m4vA1 ASN 195 HD22 0.03 -0.07 0.08 -0.04 7.74 7.74 1m4vA1 ILE 196 H 0.01 0.31 -0.34 -0.55 8.25 7.67 1m4vA1 ILE 196 HA 0.02 0.02 0.58 -0.75 4.18 4.05 1m4vA1 ILE 196 HB -0.01 0.10 0.05 -0.04 1.89 1.99 1m4vA1 ILE 196 HG12 0.01 -0.05 -0.14 -0.04 1.49 1.28 1m4vA1 ILE 196 HG13 0.01 -0.02 -0.10 -0.04 1.21 1.06 1m4vA1 ILE 196 HG23 -0.02 -0.00 -0.25 -0.04 0.93 0.62 1m4vA1 ILE 196 HD13 -0.01 0.00 -0.10 -0.04 0.88 0.73 1m4vA1 GLU 197 H 0.01 0.62 0.45 -0.55 8.60 9.14 1m4vA1 GLU 197 HA -0.00 0.12 0.67 -0.75 4.29 4.33 1m4vA1 GLU 197 HB2 0.00 -0.09 -0.26 -0.04 2.09 1.71 1m4vA1 GLU 197 HB3 0.00 0.09 -0.14 -0.04 1.99 1.90 1m4vA1 GLU 197 HG2 -0.01 -0.00 -0.11 -0.04 2.34 2.18 1m4vA1 GLU 197 HG3 -0.01 -0.02 -0.30 -0.04 2.34 1.97 1m4vA1 LYS 198 H -0.00 0.49 0.31 -0.55 8.42 8.66 1m4vA1 LYS 198 HA -0.01 0.09 0.61 -0.75 4.32 4.25 1m4vA1 LYS 198 HB2 -0.02 0.11 -0.08 -0.04 1.87 1.83 1m4vA1 LYS 198 HB3 -0.02 -0.07 -0.10 -0.04 1.79 1.56 1m4vA1 LYS 198 HG2 -0.01 0.06 -0.12 -0.04 1.46 1.35 1m4vA1 LYS 198 HG3 -0.02 0.02 0.13 -0.04 1.46 1.54 1m4vA1 LYS 198 HD2 -0.04 -0.01 -0.04 -0.04 1.69 1.57 1m4vA1 LYS 198 HD3 -0.04 -0.04 -0.10 -0.04 1.68 1.46 1m4vA1 LYS 198 HE2 -0.05 0.02 -0.11 -0.04 2.99 2.82 1m4vA1 LYS 198 HE3 -0.05 -0.01 -0.03 -0.04 2.99 2.85 1m4vA1 MET 199 H 0.04 0.78 0.42 -0.55 8.47 9.15 1m4vA1 MET 199 HA 0.02 0.25 1.15 -0.75 4.52 5.19 1m4vA1 MET 199 HB2 0.10 0.01 0.09 -0.04 2.15 2.31 1m4vA1 MET 199 HB3 0.03 0.00 0.06 -0.04 2.03 2.08 1m4vA1 MET 199 HG2 -0.04 -0.04 0.01 -0.04 2.63 2.51 1m4vA1 MET 199 HG3 -0.04 -0.07 -0.50 -0.04 2.56 1.91 1m4vA1 MET 199 HE3 -0.17 0.01 -0.17 -0.04 2.10 1.72 1m4vA1 GLU 200 H 0.06 0.58 0.45 -0.55 8.60 9.15 1m4vA1 GLU 200 HA -0.04 0.27 1.10 -0.75 4.29 4.88 1m4vA1 GLU 200 HB2 -0.05 -0.08 0.06 -0.04 2.09 1.98 1m4vA1 GLU 200 HB3 -0.07 0.07 0.10 -0.04 1.99 2.05 1m4vA1 GLU 200 HG2 -0.05 0.06 -0.15 -0.04 2.34 2.17 1m4vA1 GLU 200 HG3 -0.03 -0.08 -0.34 -0.04 2.34 1.84 1m4vA1 ALA 201 H -0.17 0.74 0.40 -0.55 8.40 8.82 1m4vA1 ALA 201 HA 0.02 0.33 1.07 -0.75 4.34 5.01 1m4vA1 ALA 201 HB3 -0.05 -0.02 -0.02 -0.04 1.41 1.28 1m4vA1 ASN 202 H -0.02 0.49 0.31 -0.55 8.53 8.76 1m4vA1 ASN 202 HA -0.06 0.28 1.04 -0.75 4.76 5.27 1m4vA1 ASN 202 HB2 -0.02 -0.05 0.26 -0.04 2.88 3.02 1m4vA1 ASN 202 HB3 -0.03 0.03 0.10 -0.04 2.79 2.85 1m4vA1 ASN 202 HD21 -0.06 -0.01 -0.07 -0.04 7.03 6.85 1m4vA1 ASN 202 HD22 -0.04 0.00 0.00 -0.04 7.74 7.67 1m4vA1 ILE 203 H -0.05 0.57 0.30 -0.55 8.25 8.52 1m4vA1 ILE 203 HA -0.02 0.16 1.09 -0.75 4.18 4.66 1m4vA1 ILE 203 HB -0.04 -0.08 0.06 -0.04 1.89 1.79 1m4vA1 ILE 203 HG12 -0.10 0.04 -0.08 -0.04 1.49 1.31 1m4vA1 ILE 203 HG13 -0.03 -0.00 -0.20 -0.04 1.21 0.93 1m4vA1 ILE 203 HG23 -0.05 -0.01 -0.26 -0.04 0.93 0.57 1m4vA1 ILE 203 HD13 -0.05 0.02 -0.10 -0.04 0.88 0.71 1m4vA1 ARG 204 H -0.01 0.14 0.08 -0.55 8.46 8.12 1m4vA1 ARG 204 HA 0.01 0.17 0.60 -0.75 4.34 4.36 1m4vA1 ARG 204 HB2 0.03 0.03 0.07 -0.04 1.90 1.99 1m4vA1 ARG 204 HB3 0.03 0.02 0.05 -0.04 1.80 1.86 1m4vA1 ARG 204 HG2 0.02 -0.00 -0.06 -0.04 1.67 1.59 1m4vA1 ARG 204 HG3 0.03 0.04 -0.03 -0.04 1.67 1.67 1m4vA1 ARG 204 HD2 0.05 -0.13 -0.11 -0.04 3.22 2.99 1m4vA1 ARG 204 HD3 0.07 0.30 -0.04 -0.04 3.22 3.51