============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 17 0.900 44.828 36.175 -21.882 -99.200 -91.000 PHE 19 1.000 36.845 32.618 -29.273 -99.200 -91.000 PHE 25 1.000 36.939 27.275 -20.152 -99.200 -91.000 TYR 30 0.840 52.566 34.007 -18.434 -99.200 -91.000 PHE 42 1.000 62.212 39.619 -46.991 -99.200 -91.000 TYR 48 0.840 58.266 47.454 -30.027 -99.200 -91.000 PHE 50 1.000 58.657 38.468 -24.464 -99.200 -91.000 TYR 54 0.840 50.028 43.600 -25.021 -99.200 -91.000 TYR 58 0.840 47.528 52.220 -31.103 -99.200 -91.000 PHE 68 1.000 53.320 48.770 -43.334 -99.200 -91.000 TYR 69 0.840 54.057 49.778 -38.426 -99.200 -91.000 HIS 76 0.900 41.462 45.290 -34.086 -99.200 -91.000 PHE 90 1.000 56.035 28.675 -19.340 -99.200 -91.000 PHE 97 1.000 49.730 29.535 -15.517 -99.200 -91.000 TYR 108 0.840 55.572 19.470 -26.614 -99.200 -91.000 HIS 113 0.900 61.399 28.326 -17.202 -99.200 -91.000 HIS 124 0.900 47.798 16.860 -17.132 -99.200 -91.000 PHE 141 1.000 35.863 30.302 -33.219 -99.200 -91.000 PHE 164 1.000 39.712 19.157 -29.268 -99.200 -91.000 HIS 174 0.900 50.011 15.196 -21.873 -99.200 -91.000 PHE 178 1.000 55.300 14.840 -12.509 -99.200 -91.000 TYR 179 0.840 53.924 24.165 -12.374 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3fmvG1 LYS 6 HA 0.00 -0.05 0.19 -0.75 4.32 3.71 3fmvG1 LYS 6 HB2 -0.02 0.00 0.06 -0.04 1.87 1.88 3fmvG1 LYS 6 HB3 -0.00 -0.02 0.13 -0.04 1.79 1.85 3fmvG1 LYS 6 HG2 0.02 -0.02 -0.05 -0.04 1.46 1.37 3fmvG1 LYS 6 HG3 0.01 0.00 -0.01 -0.04 1.46 1.42 3fmvG1 LYS 6 HD2 -0.00 -0.00 0.02 -0.04 1.69 1.67 3fmvG1 LYS 6 HD3 0.01 -0.01 0.05 -0.04 1.68 1.69 3fmvG1 LYS 6 HE2 0.01 -0.03 0.02 -0.04 2.99 2.95 3fmvG1 LYS 6 HE3 0.02 -0.00 -0.00 -0.04 2.99 2.96 3fmvG1 LEU 7 H 0.07 0.24 0.17 -0.55 8.37 8.29 3fmvG1 LEU 7 HA 0.07 0.04 0.61 -0.75 4.35 4.32 3fmvG1 LEU 7 HB2 0.08 -0.07 0.07 -0.04 1.64 1.68 3fmvG1 LEU 7 HB3 0.06 0.12 -0.11 -0.04 1.64 1.68 3fmvG1 LEU 7 HG 0.10 -0.02 -0.12 -0.04 1.64 1.55 3fmvG1 LEU 7 HD13 0.06 -0.00 -0.02 -0.04 0.93 0.92 3fmvG1 LEU 7 HD23 0.12 0.01 -0.04 -0.04 0.89 0.94 3fmvG1 ALA 8 H 0.13 0.11 0.15 -0.55 8.40 8.25 3fmvG1 ALA 8 HA 0.17 0.16 0.54 -0.75 4.34 4.45 3fmvG1 ALA 8 HB3 0.39 -0.02 0.19 -0.04 1.41 1.93 3fmvG1 VAL 9 H 0.01 0.70 0.55 -0.55 8.24 8.95 3fmvG1 VAL 9 HA -0.03 0.17 0.99 -0.75 4.13 4.51 3fmvG1 VAL 9 HB -0.07 0.02 0.05 -0.04 2.12 2.09 3fmvG1 VAL 9 HG13 -0.13 -0.01 -0.06 -0.04 0.97 0.73 3fmvG1 VAL 9 HG23 0.06 0.10 -0.04 -0.04 0.95 1.04 3fmvG1 ALA 10 H -0.20 0.47 0.34 -0.55 8.40 8.46 3fmvG1 ALA 10 HA -0.45 0.28 1.03 -0.75 4.34 4.45 3fmvG1 ALA 10 HB3 -0.86 -0.01 -0.13 -0.04 1.41 0.37 3fmvG1 VAL 11 H -0.22 0.47 0.39 -0.55 8.24 8.34 3fmvG1 VAL 11 HA -0.11 0.23 1.02 -0.75 4.13 4.52 3fmvG1 VAL 11 HB -0.08 -0.03 0.10 -0.04 2.12 2.07 3fmvG1 VAL 11 HG13 -0.05 -0.02 -0.09 -0.04 0.97 0.78 3fmvG1 VAL 11 HG23 -0.14 0.02 -0.19 -0.04 0.95 0.60 3fmvG1 VAL 12 H -0.06 0.54 0.27 -0.55 8.24 8.44 3fmvG1 VAL 12 HA 0.01 0.17 1.06 -0.75 4.13 4.61 3fmvG1 VAL 12 HB -0.12 0.00 -0.01 -0.04 2.12 1.95 3fmvG1 VAL 12 HG13 -0.00 0.00 -0.35 -0.04 0.97 0.58 3fmvG1 VAL 12 HG23 -0.26 0.00 -0.44 -0.04 0.95 0.22 3fmvG1 CYS 13 H 0.06 0.38 0.22 -0.55 8.50 8.62 3fmvG1 CYS 13 HA 0.05 0.16 0.92 -0.75 4.58 4.96 3fmvG1 CYS 13 HB2 0.05 -0.08 0.25 -0.04 2.97 3.15 3fmvG1 CYS 13 HB3 0.04 0.10 -0.02 -0.04 2.97 3.04 3fmvG1 SER 14 H 0.08 0.14 0.18 -0.55 8.46 8.31 3fmvG1 SER 14 HA 0.11 0.06 0.58 -0.75 4.49 4.49 3fmvG1 SER 14 HB2 0.08 0.04 0.17 -0.04 3.95 4.20 3fmvG1 SER 14 HB3 0.09 -0.05 0.30 -0.04 3.93 4.23 3fmvG1 SER 15 H 0.12 0.13 0.15 -0.55 8.46 8.31 3fmvG1 SER 15 HA 0.31 0.27 0.63 -0.75 4.49 4.95 3fmvG1 SER 15 HB2 0.07 0.04 0.09 -0.04 3.95 4.11 3fmvG1 SER 15 HB3 0.01 0.04 0.18 -0.04 3.93 4.12 3fmvG1 ASN 16 H 0.15 -0.06 -0.56 -0.55 8.53 7.52 3fmvG1 ASN 16 HA 0.11 -0.04 0.04 -0.75 4.76 4.11 3fmvG1 ASN 16 HB2 0.26 0.05 -0.55 -0.04 2.88 2.60 3fmvG1 ASN 16 HB3 0.15 0.17 -0.18 -0.04 2.79 2.89 3fmvG1 ASN 16 HD21 0.02 -0.01 -0.45 -0.04 7.03 6.56 3fmvG1 ASN 16 HD22 0.08 0.10 -0.18 -0.04 7.74 7.71 3fmvG1 ASN 18 HA -0.00 0.09 0.25 -0.75 4.76 4.34 3fmvG1 ASN 18 HB2 0.02 0.03 0.01 -0.04 2.88 2.90 3fmvG1 ASN 18 HB3 0.02 -0.22 0.06 -0.04 2.79 2.61 3fmvG1 ASN 18 HD21 0.01 0.03 -0.09 -0.04 7.03 6.94 3fmvG1 ASN 18 HD22 0.00 0.05 0.00 -0.04 7.74 7.75 3fmvG1 ARG 19 H 0.03 0.03 0.08 -0.55 8.46 8.04 3fmvG1 ARG 19 HA 0.01 0.12 0.40 -0.75 4.34 4.11 3fmvG1 ARG 19 HB2 0.03 -0.22 0.16 -0.04 1.90 1.83 3fmvG1 ARG 19 HB3 0.01 0.08 -0.05 -0.04 1.80 1.80 3fmvG1 ARG 19 HG2 0.01 0.11 0.01 -0.04 1.67 1.76 3fmvG1 ARG 19 HG3 0.02 -0.08 0.09 -0.04 1.67 1.65 3fmvG1 ARG 19 HD2 0.02 0.06 0.03 -0.04 3.22 3.29 3fmvG1 ARG 19 HD3 0.02 0.21 -0.31 -0.04 3.22 3.09 3fmvG1 SER 20 H 0.03 -0.06 -0.19 -0.55 8.46 7.69 3fmvG1 SER 20 HA 0.01 0.08 0.04 -0.75 4.49 3.87 3fmvG1 SER 20 HB2 0.04 -0.19 -0.00 -0.04 3.95 3.75 3fmvG1 SER 20 HB3 0.05 0.01 -0.09 -0.04 3.93 3.86 3fmvG1 GLU 22 HA 0.02 -0.08 0.23 -0.75 4.29 3.71 3fmvG1 GLU 22 HB2 0.01 0.14 0.05 -0.04 2.09 2.25 3fmvG1 GLU 22 HB3 0.01 0.08 -0.02 -0.04 1.99 2.01 3fmvG1 GLU 22 HG2 0.02 -0.15 -0.48 -0.04 2.34 1.68 3fmvG1 GLU 22 HG3 0.03 0.00 -0.29 -0.04 2.34 2.04 3fmvG1 ALA 23 H 0.02 0.55 -0.69 -0.55 8.40 7.74 3fmvG1 ALA 23 HA 0.01 0.01 0.50 -0.75 4.34 4.10 3fmvG1 ALA 23 HB3 -0.04 0.02 -0.03 -0.04 1.41 1.31 3fmvG1 HIS 24 H 0.10 0.68 0.47 -0.55 8.41 9.11 3fmvG1 HIS 24 HA -0.05 0.00 0.23 -0.75 4.63 4.05 3fmvG1 HIS 24 HB2 -0.06 0.10 -0.00 -0.04 3.26 3.26 3fmvG1 HIS 24 HB3 -0.05 -0.04 -0.20 -0.04 3.20 2.86 3fmvG1 HIS 24 HD2 -0.04 -0.01 -0.57 -0.04 6.97 6.31 3fmvG1 HIS 24 HE1 -0.06 -0.02 -0.07 -0.04 7.75 7.55 3fmvG1 ASN 25 H 0.08 0.14 -0.52 -0.55 8.53 7.68 3fmvG1 ASN 25 HA 0.02 0.03 0.29 -0.75 4.76 4.35 3fmvG1 ASN 25 HB2 -0.05 -0.03 -0.00 -0.04 2.88 2.75 3fmvG1 ASN 25 HB3 0.01 0.24 0.07 -0.04 2.79 3.07 3fmvG1 ASN 25 HD21 -0.11 -0.04 -0.05 -0.04 7.03 6.79 3fmvG1 ASN 25 HD22 -0.07 -0.00 -0.03 -0.04 7.74 7.60 3fmvG1 PHE 26 H 0.21 0.40 -0.11 -0.55 8.34 8.29 3fmvG1 PHE 26 HA -0.06 -0.02 0.30 -0.75 4.62 4.08 3fmvG1 PHE 26 HB2 -0.13 0.09 0.19 -0.04 3.15 3.26 3fmvG1 PHE 26 HB3 -0.12 0.03 -0.10 -0.04 3.06 2.83 3fmvG1 PHE 26 HD2 -0.16 0.10 -0.05 -0.04 7.28 7.13 3fmvG1 PHE 26 HE2 -0.28 -0.04 -0.04 -0.04 7.38 6.99 3fmvG1 PHE 26 HZ -0.66 -0.06 -0.03 -0.04 7.32 6.53 3fmvG1 LEU 27 H 0.10 0.52 -0.08 -0.55 8.37 8.36 3fmvG1 LEU 27 HA 0.04 -0.01 0.30 -0.75 4.35 3.93 3fmvG1 LEU 27 HB2 -0.04 0.09 -0.03 -0.04 1.64 1.62 3fmvG1 LEU 27 HB3 -0.06 -0.06 -0.12 -0.04 1.64 1.36 3fmvG1 LEU 27 HG -0.08 0.14 -0.03 -0.04 1.64 1.63 3fmvG1 LEU 27 HD13 -0.18 -0.02 -0.21 -0.04 0.93 0.48 3fmvG1 LEU 27 HD23 -0.41 -0.00 -0.10 -0.04 0.89 0.34 3fmvG1 ALA 28 H 0.09 0.50 -0.43 -0.55 8.40 8.01 3fmvG1 ALA 28 HA 0.08 0.09 0.34 -0.75 4.34 4.10 3fmvG1 ALA 28 HB3 0.10 0.03 0.11 -0.04 1.41 1.60 3fmvG1 LYS 29 H -0.03 0.59 0.01 -0.55 8.42 8.45 3fmvG1 LYS 29 HA -0.02 0.01 0.46 -0.75 4.32 4.01 3fmvG1 LYS 29 HB2 -0.21 0.07 0.10 -0.04 1.87 1.79 3fmvG1 LYS 29 HB3 -0.12 -0.09 0.15 -0.04 1.79 1.69 3fmvG1 LYS 29 HG2 -0.08 -0.04 0.03 -0.04 1.46 1.33 3fmvG1 LYS 29 HG3 -0.10 0.08 0.02 -0.04 1.46 1.41 3fmvG1 LYS 29 HD2 -0.26 -0.01 -0.05 -0.04 1.69 1.33 3fmvG1 LYS 29 HD3 -0.16 -0.05 0.00 -0.04 1.68 1.43 3fmvG1 LYS 29 HE2 -0.08 -0.02 -0.01 -0.04 2.99 2.84 3fmvG1 LYS 29 HE3 -0.10 0.03 -0.03 -0.04 2.99 2.85 3fmvG1 LYS 30 H 0.11 0.42 -0.67 -0.55 8.42 7.73 3fmvG1 LYS 30 HA 0.07 0.08 0.83 -0.75 4.32 4.54 3fmvG1 LYS 30 HB2 0.29 0.20 0.03 -0.04 1.87 2.35 3fmvG1 LYS 30 HB3 0.52 -0.08 -0.01 -0.04 1.79 2.18 3fmvG1 LYS 30 HG2 0.29 -0.03 -0.08 -0.04 1.46 1.61 3fmvG1 LYS 30 HG3 0.22 -0.06 0.04 -0.04 1.46 1.62 3fmvG1 LYS 30 HD2 0.08 0.14 -0.14 -0.04 1.69 1.73 3fmvG1 LYS 30 HD3 0.14 0.03 -0.20 -0.04 1.68 1.60 3fmvG1 LYS 30 HE2 0.24 -0.02 -0.07 -0.04 2.99 3.10 3fmvG1 LYS 30 HE3 0.15 -0.03 -0.02 -0.04 2.99 3.04 3fmvG1 GLY 31 H 0.07 0.46 0.04 -0.55 8.43 8.46 3fmvG1 GLY 31 HA2 -0.02 -0.03 0.36 -0.51 4.01 3.81 3fmvG1 GLY 31 HA3 -0.11 0.12 0.88 -0.51 4.01 4.38 3fmvG1 PHE 32 H 0.21 0.12 -0.12 -0.55 8.34 8.00 3fmvG1 PHE 32 HA -0.01 0.04 0.37 -0.75 4.62 4.26 3fmvG1 PHE 32 HB2 -0.02 -0.01 -0.07 -0.04 3.15 3.02 3fmvG1 PHE 32 HB3 -0.03 -0.00 -0.07 -0.04 3.06 2.92 3fmvG1 PHE 32 HD2 -0.01 0.02 -0.02 -0.04 7.28 7.23 3fmvG1 PHE 32 HE2 0.00 0.05 -0.15 -0.04 7.38 7.24 3fmvG1 PHE 32 HZ -0.00 -0.05 -0.09 -0.04 7.32 7.14 3fmvG1 ASN 33 H 0.12 0.14 0.19 -0.55 8.53 8.43 3fmvG1 ASN 33 HA 0.04 0.13 0.69 -0.75 4.76 4.88 3fmvG1 ASN 33 HB2 0.04 0.02 0.08 -0.04 2.88 2.98 3fmvG1 ASN 33 HB3 0.07 0.05 0.15 -0.04 2.79 3.02 3fmvG1 ASN 33 HD21 0.11 -0.02 -0.10 -0.04 7.03 6.98 3fmvG1 ASN 33 HD22 0.09 -0.08 -0.23 -0.04 7.74 7.48 3fmvG1 VAL 34 H -0.02 0.27 0.15 -0.55 8.24 8.08 3fmvG1 VAL 34 HA -0.16 0.39 1.16 -0.75 4.13 4.77 3fmvG1 VAL 34 HB -0.12 -0.02 -0.37 -0.04 2.12 1.56 3fmvG1 VAL 34 HG13 -0.19 0.02 -0.15 -0.04 0.97 0.62 3fmvG1 VAL 34 HG23 -0.38 -0.00 -0.14 -0.04 0.95 0.38 3fmvG1 ARG 35 H -0.37 0.50 0.41 -0.55 8.46 8.45 3fmvG1 ARG 35 HA -0.16 0.12 0.69 -0.75 4.34 4.24 3fmvG1 ARG 35 HB2 -0.15 -0.01 -0.05 -0.04 1.90 1.65 3fmvG1 ARG 35 HB3 -0.01 -0.01 0.04 -0.04 1.80 1.78 3fmvG1 ARG 35 HG2 0.11 0.01 -0.25 -0.04 1.67 1.49 3fmvG1 ARG 35 HG3 0.50 -0.03 -0.11 -0.04 1.67 1.98 3fmvG1 ARG 35 HD2 0.12 -0.02 0.03 -0.04 3.22 3.30 3fmvG1 ARG 35 HD3 0.07 0.17 -0.12 -0.04 3.22 3.30 3fmvG1 SER 36 H -0.30 0.27 0.19 -0.55 8.46 8.07 3fmvG1 SER 36 HA -0.18 0.29 0.99 -0.75 4.49 4.84 3fmvG1 SER 36 HB2 0.02 -0.05 0.08 -0.04 3.95 3.96 3fmvG1 SER 36 HB3 0.06 0.03 -0.10 -0.04 3.93 3.88 3fmvG1 TYR 37 H 0.02 0.44 0.34 -0.55 8.29 8.55 3fmvG1 TYR 37 HA 0.16 0.21 0.75 -0.75 4.56 4.92 3fmvG1 TYR 37 HB2 0.08 0.02 -0.09 -0.04 3.06 3.03 3fmvG1 TYR 37 HB3 0.19 -0.19 -0.01 -0.04 2.98 2.94 3fmvG1 TYR 37 HD2 0.11 -0.04 -0.41 -0.04 7.15 6.76 3fmvG1 TYR 37 HE2 0.22 -0.01 -0.18 -0.04 6.85 6.84 3fmvG1 GLY 38 H 0.32 0.19 0.34 -0.55 8.43 8.72 3fmvG1 GLY 38 HA2 0.18 0.21 0.91 -0.51 4.01 4.81 3fmvG1 GLY 38 HA3 0.34 0.08 0.25 -0.51 4.01 4.18 3fmvG1 THR 39 H 0.12 0.26 0.47 -0.55 8.28 8.58 3fmvG1 THR 39 HA -0.01 0.16 1.06 -0.75 4.39 4.84 3fmvG1 THR 39 HB 0.06 0.03 0.03 -0.04 4.32 4.40 3fmvG1 THR 39 HG23 0.15 0.02 -0.18 -0.04 1.22 1.17 3fmvG1 GLY 40 H 0.13 0.23 0.23 -0.55 8.43 8.47 3fmvG1 GLY 40 HA2 0.09 -0.04 0.37 -0.51 4.01 3.91 3fmvG1 GLY 40 HA3 0.18 -0.00 0.23 -0.51 4.01 3.92 3fmvG1 GLU 41 H 0.09 0.01 0.16 -0.55 8.60 8.31 3fmvG1 GLU 41 HA 0.02 0.12 0.44 -0.75 4.29 4.12 3fmvG1 GLU 41 HB2 0.09 -0.13 0.18 -0.04 2.09 2.18 3fmvG1 GLU 41 HB3 0.07 0.01 0.02 -0.04 1.99 2.05 3fmvG1 GLU 41 HG2 0.05 -0.01 0.10 -0.04 2.34 2.43 3fmvG1 GLU 41 HG3 0.05 -0.02 0.05 -0.04 2.34 2.37 3fmvG1 ARG 42 H 0.20 -0.00 -0.02 -0.55 8.46 8.09 3fmvG1 ARG 42 HA 0.53 0.20 0.75 -0.75 4.34 5.07 3fmvG1 ARG 42 HB2 0.11 -0.07 -0.09 -0.04 1.90 1.81 3fmvG1 ARG 42 HB3 0.10 0.16 0.01 -0.04 1.80 2.03 3fmvG1 ARG 42 HG2 0.10 -0.01 -0.14 -0.04 1.67 1.58 3fmvG1 ARG 42 HG3 0.15 0.06 -0.48 -0.04 1.67 1.35 3fmvG1 ARG 42 HD2 0.06 0.03 -0.11 -0.04 3.22 3.16 3fmvG1 ARG 42 HD3 0.08 -0.07 -0.08 -0.04 3.22 3.11 3fmvG1 VAL 43 H -0.08 0.79 0.15 -0.55 8.24 8.55 3fmvG1 VAL 43 HA -0.10 0.09 0.87 -0.75 4.13 4.23 3fmvG1 VAL 43 HB -0.25 -0.02 0.06 -0.04 2.12 1.86 3fmvG1 VAL 43 HG13 -0.14 0.02 -0.12 -0.04 0.97 0.69 3fmvG1 VAL 43 HG23 -1.41 0.01 -0.19 -0.04 0.95 -0.69 3fmvG1 LYS 44 H 0.07 0.16 0.09 -0.55 8.42 8.18 3fmvG1 LYS 44 HA 0.13 0.40 1.29 -0.75 4.32 5.38 3fmvG1 LYS 44 HB2 0.06 0.09 -0.15 -0.04 1.87 1.83 3fmvG1 LYS 44 HB3 0.05 -0.10 -0.14 -0.04 1.79 1.56 3fmvG1 LYS 44 HG2 0.09 -0.03 -0.05 -0.04 1.46 1.42 3fmvG1 LYS 44 HG3 0.08 -0.01 -0.00 -0.04 1.46 1.48 3fmvG1 LYS 44 HD2 0.05 -0.02 -0.09 -0.04 1.69 1.59 3fmvG1 LYS 44 HD3 0.07 -0.05 -0.05 -0.04 1.68 1.61 3fmvG1 LYS 44 HE2 0.07 0.01 -0.15 -0.04 2.99 2.87 3fmvG1 LYS 44 HE3 0.05 0.06 -0.17 -0.04 2.99 2.89 3fmvG1 LEU 45 H 0.14 0.88 0.37 -0.55 8.37 9.22 3fmvG1 LEU 45 HA 0.10 0.13 0.88 -0.75 4.35 4.70 3fmvG1 LEU 45 HB2 0.17 0.01 0.09 -0.04 1.64 1.87 3fmvG1 LEU 45 HB3 0.12 0.04 0.12 -0.04 1.64 1.87 3fmvG1 LEU 45 HG 0.05 0.02 -0.08 -0.04 1.64 1.58 3fmvG1 LEU 45 HD13 0.09 0.03 -0.55 -0.04 0.93 0.45 3fmvG1 LEU 45 HD23 -0.00 -0.01 -0.07 -0.04 0.89 0.77 3fmvG1 PRO 46 HA 0.12 0.05 0.41 -0.51 4.44 4.52 3fmvG1 PRO 46 HB2 0.16 0.12 0.02 -0.04 2.28 2.54 3fmvG1 PRO 46 HB3 0.11 -0.01 0.12 -0.04 2.02 2.21 3fmvG1 PRO 46 HG2 0.21 0.03 0.05 -0.04 2.03 2.27 3fmvG1 PRO 46 HG3 0.10 0.04 0.09 -0.04 2.03 2.22 3fmvG1 PRO 46 HD2 0.12 0.10 0.24 -0.04 3.68 4.09 3fmvG1 PRO 46 HD3 0.09 0.12 0.20 -0.04 3.65 4.02 3fmvG1 GLY 47 H 0.13 0.12 -0.06 -0.55 8.43 8.07 3fmvG1 GLY 47 HA2 0.18 0.16 0.79 -0.51 4.01 4.63 3fmvG1 GLY 47 HA3 0.06 0.40 0.22 -0.51 4.01 4.19 3fmvG1 ALA 49 HA 0.04 -0.05 0.27 -0.75 4.34 3.85 3fmvG1 ALA 49 HB3 -0.12 0.02 -0.01 -0.04 1.41 1.26 3fmvG1 PHE 50 H 0.34 0.11 0.05 -0.55 8.34 8.29 3fmvG1 PHE 50 HA 0.04 0.04 0.26 -0.75 4.62 4.21 3fmvG1 PHE 50 HB2 0.03 0.01 0.07 -0.04 3.15 3.22 3fmvG1 PHE 50 HB3 0.03 0.01 0.12 -0.04 3.06 3.17 3fmvG1 PHE 50 HD2 0.02 -0.00 -0.05 -0.04 7.28 7.20 3fmvG1 PHE 50 HE2 0.01 0.01 -0.02 -0.04 7.38 7.34 3fmvG1 PHE 50 HZ 0.01 0.01 -0.01 -0.04 7.32 7.29 3fmvG1 ASP 51 H -0.72 0.02 -0.63 -0.55 8.40 6.52 3fmvG1 ASP 51 HA -0.16 0.14 0.80 -0.75 4.63 4.66 3fmvG1 ASP 51 HB2 -0.25 0.02 0.06 -0.04 2.71 2.50 3fmvG1 ASP 51 HB3 -0.69 -0.03 -0.04 -0.04 2.70 1.90 3fmvG1 LYS 52 H -0.05 0.20 -0.16 -0.55 8.42 7.86 3fmvG1 LYS 52 HA -0.05 0.01 0.33 -0.75 4.32 3.85 3fmvG1 LYS 52 HB2 -0.10 0.12 -0.33 -0.04 1.87 1.52 3fmvG1 LYS 52 HB3 -0.06 -0.01 0.17 -0.04 1.79 1.85 3fmvG1 LYS 52 HG2 -0.06 -0.06 0.08 -0.04 1.46 1.39 3fmvG1 LYS 52 HG3 -0.04 -0.02 0.08 -0.04 1.46 1.43 3fmvG1 LYS 52 HD2 -0.05 -0.07 0.06 -0.04 1.69 1.59 3fmvG1 LYS 52 HD3 -0.06 -0.02 0.11 -0.04 1.68 1.67 3fmvG1 LYS 52 HE2 -0.08 -0.09 0.09 -0.04 2.99 2.87 3fmvG1 LYS 52 HE3 -0.11 0.34 0.27 -0.04 2.99 3.45 3fmvG1 PRO 53 HA 0.06 0.13 0.48 -0.51 4.44 4.61 3fmvG1 PRO 53 HB2 0.05 0.10 -0.12 -0.04 2.28 2.27 3fmvG1 PRO 53 HB3 0.05 -0.00 0.02 -0.04 2.02 2.05 3fmvG1 PRO 53 HG2 0.01 0.01 -0.03 -0.04 2.03 1.98 3fmvG1 PRO 53 HG3 0.02 0.01 0.00 -0.04 2.03 2.02 3fmvG1 PRO 53 HD2 -0.02 0.12 0.13 -0.04 3.68 3.86 3fmvG1 PRO 53 HD3 -0.01 -0.01 0.18 -0.04 3.65 3.76 3fmvG1 ASN 54 H 0.09 0.57 0.12 -0.55 8.53 8.77 3fmvG1 ASN 54 HA -0.09 0.07 0.63 -0.75 4.76 4.61 3fmvG1 ASN 54 HB2 0.19 -0.06 0.17 -0.04 2.88 3.14 3fmvG1 ASN 54 HB3 0.08 0.01 0.01 -0.04 2.79 2.85 3fmvG1 ASN 54 HD21 0.28 -0.08 0.08 -0.04 7.03 7.26 3fmvG1 ASN 54 HD22 0.17 0.09 -0.04 -0.04 7.74 7.92 3fmvG1 VAL 55 H -0.21 0.19 0.19 -0.55 8.24 7.87 3fmvG1 VAL 55 HA 0.01 0.15 0.86 -0.75 4.13 4.39 3fmvG1 VAL 55 HB -0.09 -0.01 0.02 -0.04 2.12 2.00 3fmvG1 VAL 55 HG13 0.01 -0.02 -0.20 -0.04 0.97 0.72 3fmvG1 VAL 55 HG23 -0.01 0.03 -0.19 -0.04 0.95 0.74 3fmvG1 TYR 56 H 0.09 0.44 0.15 -0.55 8.29 8.42 3fmvG1 TYR 56 HA -0.03 0.12 0.90 -0.75 4.56 4.80 3fmvG1 TYR 56 HB2 -0.12 0.12 0.06 -0.04 3.06 3.08 3fmvG1 TYR 56 HB3 -0.09 -0.03 0.08 -0.04 2.98 2.91 3fmvG1 TYR 56 HD2 -0.04 0.05 -0.11 -0.04 7.15 7.00 3fmvG1 TYR 56 HE2 -0.03 -0.02 -0.08 -0.04 6.85 6.68 3fmvG1 GLU 57 H 0.10 0.13 0.18 -0.55 8.60 8.46 3fmvG1 GLU 57 HA 0.09 0.08 0.46 -0.75 4.29 4.17 3fmvG1 GLU 57 HB2 0.05 0.05 0.14 -0.04 2.09 2.29 3fmvG1 GLU 57 HB3 0.05 -0.10 0.16 -0.04 1.99 2.06 3fmvG1 GLU 57 HG2 0.08 0.03 -0.19 -0.04 2.34 2.22 3fmvG1 GLU 57 HG3 0.07 0.05 0.02 -0.04 2.34 2.44 3fmvG1 PHE 58 H 0.26 0.17 0.16 -0.55 8.34 8.38 3fmvG1 PHE 58 HA 0.02 0.16 0.34 -0.75 4.62 4.38 3fmvG1 PHE 58 HB2 0.04 -0.00 0.20 -0.04 3.15 3.34 3fmvG1 PHE 58 HB3 0.04 -0.00 0.22 -0.04 3.06 3.27 3fmvG1 PHE 58 HD2 0.05 0.00 -0.18 -0.04 7.28 7.11 3fmvG1 PHE 58 HE2 0.07 0.13 -0.65 -0.04 7.38 6.89 3fmvG1 PHE 58 HZ 0.08 -0.09 -0.17 -0.04 7.32 7.09 3fmvG1 GLY 59 H 0.00 0.28 -0.48 -0.55 8.43 7.69 3fmvG1 GLY 59 HA2 0.04 0.26 0.79 -0.51 4.01 4.59 3fmvG1 GLY 59 HA3 0.04 -0.09 0.17 -0.51 4.01 3.62 3fmvG1 THR 60 H -0.02 -0.03 0.10 -0.55 8.28 7.78 3fmvG1 THR 60 HA -0.04 -0.06 0.33 -0.75 4.39 3.86 3fmvG1 THR 60 HB -0.03 -0.02 0.08 -0.04 4.32 4.30 3fmvG1 THR 60 HG23 0.05 -0.02 0.13 -0.04 1.22 1.34 3fmvG1 LYS 61 H -0.07 -0.00 0.17 -0.55 8.42 7.96 3fmvG1 LYS 61 HA -0.20 0.23 0.53 -0.75 4.32 4.13 3fmvG1 LYS 61 HB2 -0.04 -0.17 0.05 -0.04 1.87 1.67 3fmvG1 LYS 61 HB3 -0.03 0.06 0.21 -0.04 1.79 1.98 3fmvG1 LYS 61 HG2 -0.04 0.11 -0.01 -0.04 1.46 1.48 3fmvG1 LYS 61 HG3 -0.04 -0.05 0.08 -0.04 1.46 1.41 3fmvG1 LYS 61 HD2 -0.02 -0.06 0.00 -0.04 1.69 1.58 3fmvG1 LYS 61 HD3 -0.01 0.07 0.03 -0.04 1.68 1.74 3fmvG1 LYS 61 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.95 3fmvG1 LYS 61 HE3 -0.01 0.04 -0.01 -0.04 2.99 2.97 3fmvG1 TYR 62 H -0.06 0.55 0.37 -0.55 8.29 8.59 3fmvG1 TYR 62 HA -0.11 0.12 0.53 -0.75 4.56 4.34 3fmvG1 TYR 62 HB2 -0.05 0.08 0.17 -0.04 3.06 3.22 3fmvG1 TYR 62 HB3 -0.05 0.04 0.02 -0.04 2.98 2.95 3fmvG1 TYR 62 HD2 -0.08 0.10 -0.27 -0.04 7.15 6.85 3fmvG1 TYR 62 HE2 -0.08 0.01 -0.27 -0.04 6.85 6.48 3fmvG1 GLU 63 H 0.09 0.23 0.10 -0.55 8.60 8.48 3fmvG1 GLU 63 HA 0.06 0.10 0.37 -0.75 4.29 4.07 3fmvG1 GLU 63 HB2 0.02 0.14 0.16 -0.04 2.09 2.37 3fmvG1 GLU 63 HB3 0.01 -0.03 0.10 -0.04 1.99 2.03 3fmvG1 GLU 63 HG2 -0.03 -0.05 -0.10 -0.04 2.34 2.11 3fmvG1 GLU 63 HG3 -0.05 0.03 0.07 -0.04 2.34 2.35 3fmvG1 ASP 64 H -0.02 0.16 -0.94 -0.55 8.40 7.04 3fmvG1 ASP 64 HA -0.01 0.15 0.77 -0.75 4.63 4.78 3fmvG1 ASP 64 HB2 -0.05 0.08 0.01 -0.04 2.71 2.71 3fmvG1 ASP 64 HB3 -0.01 0.00 -0.01 -0.04 2.70 2.64 3fmvG1 ILE 65 H -0.08 0.38 -0.09 -0.55 8.25 7.91 3fmvG1 ILE 65 HA -0.34 0.04 0.40 -0.75 4.18 3.53 3fmvG1 ILE 65 HB -0.16 0.05 0.06 -0.04 1.89 1.81 3fmvG1 ILE 65 HG12 -0.19 0.10 0.30 -0.04 1.49 1.66 3fmvG1 ILE 65 HG13 -0.31 0.02 0.00 -0.04 1.21 0.89 3fmvG1 ILE 65 HG23 -0.79 -0.01 -0.06 -0.04 0.93 0.03 3fmvG1 ILE 65 HD13 -0.67 -0.03 -0.10 -0.04 0.88 0.04 3fmvG1 TYR 66 H 0.10 0.50 -0.16 -0.55 8.29 8.18 3fmvG1 TYR 66 HA -0.07 0.02 0.30 -0.75 4.56 4.05 3fmvG1 TYR 66 HB2 -0.05 0.14 0.04 -0.04 3.06 3.16 3fmvG1 TYR 66 HB3 -0.04 0.01 0.03 -0.04 2.98 2.94 3fmvG1 TYR 66 HD2 -0.04 -0.05 -0.18 -0.04 7.15 6.84 3fmvG1 TYR 66 HE2 -0.03 -0.01 -0.05 -0.04 6.85 6.72 3fmvG1 ARG 67 H 0.08 0.33 -0.24 -0.55 8.46 8.08 3fmvG1 ARG 67 HA 0.03 -0.03 0.29 -0.75 4.34 3.88 3fmvG1 ARG 67 HB2 -0.01 0.04 0.15 -0.04 1.90 2.03 3fmvG1 ARG 67 HB3 0.02 0.13 0.15 -0.04 1.80 2.06 3fmvG1 ARG 67 HG2 0.02 0.03 -0.26 -0.04 1.67 1.41 3fmvG1 ARG 67 HG3 0.00 -0.04 -0.00 -0.04 1.67 1.58 3fmvG1 ARG 67 HD2 0.01 -0.00 -0.03 -0.04 3.22 3.16 3fmvG1 ARG 67 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.14 3fmvG1 ASP 68 H 0.04 0.56 -0.40 -0.55 8.40 8.06 3fmvG1 ASP 68 HA 0.05 -0.05 0.25 -0.75 4.63 4.12 3fmvG1 ASP 68 HB2 0.13 0.04 0.13 -0.04 2.71 2.97 3fmvG1 ASP 68 HB3 0.14 0.13 0.11 -0.04 2.70 3.03 3fmvG1 LEU 69 H -0.02 0.64 -0.06 -0.55 8.37 8.38 3fmvG1 LEU 69 HA -0.23 -0.02 0.53 -0.75 4.35 3.88 3fmvG1 LEU 69 HB2 -0.19 0.13 0.14 -0.04 1.64 1.68 3fmvG1 LEU 69 HB3 -0.43 -0.11 -0.10 -0.04 1.64 0.96 3fmvG1 LEU 69 HG -1.24 -0.06 -0.03 -0.04 1.64 0.27 3fmvG1 LEU 69 HD13 -0.08 0.06 -0.08 -0.04 0.93 0.80 3fmvG1 LEU 69 HD23 -0.22 -0.01 -0.15 -0.04 0.89 0.47 3fmvG1 GLU 70 H 0.11 0.66 0.02 -0.55 8.60 8.84 3fmvG1 GLU 70 HA 0.13 -0.05 0.26 -0.75 4.29 3.88 3fmvG1 GLU 70 HB2 0.34 0.04 -0.03 -0.04 2.09 2.39 3fmvG1 GLU 70 HB3 0.11 0.05 -0.03 -0.04 1.99 2.09 3fmvG1 GLU 70 HG2 0.16 -0.05 0.02 -0.04 2.34 2.43 3fmvG1 GLU 70 HG3 0.29 -0.01 -0.05 -0.04 2.34 2.54 3fmvG1 SER 71 H 0.06 0.52 -0.28 -0.55 8.46 8.22 3fmvG1 SER 71 HA 0.05 -0.04 0.37 -0.75 4.49 4.12 3fmvG1 SER 71 HB2 0.03 -0.10 0.09 -0.04 3.95 3.94 3fmvG1 SER 71 HB3 0.04 0.04 0.08 -0.04 3.93 4.04 3fmvG1 LYS 72 H 0.08 0.49 -0.76 -0.55 8.42 7.68 3fmvG1 LYS 72 HA 0.07 0.12 0.89 -0.75 4.32 4.65 3fmvG1 LYS 72 HB2 0.11 0.15 0.31 -0.04 1.87 2.39 3fmvG1 LYS 72 HB3 0.17 -0.15 0.22 -0.04 1.79 1.98 3fmvG1 LYS 72 HG2 0.05 -0.04 -0.04 -0.04 1.46 1.39 3fmvG1 LYS 72 HG3 0.04 0.35 0.06 -0.04 1.46 1.87 3fmvG1 LYS 72 HD2 0.08 -0.07 0.04 -0.04 1.69 1.70 3fmvG1 LYS 72 HD3 0.03 -0.05 0.01 -0.04 1.68 1.64 3fmvG1 LYS 72 HE2 0.02 0.18 -0.10 -0.04 2.99 3.05 3fmvG1 LYS 72 HE3 0.04 -0.07 0.03 -0.04 2.99 2.96 3fmvG1 ASP 73 H 0.40 0.16 0.10 -0.55 8.40 8.51 3fmvG1 ASP 73 HA 0.12 0.12 0.50 -0.75 4.63 4.62 3fmvG1 ASP 73 HB2 0.08 0.09 0.15 -0.04 2.71 3.00 3fmvG1 ASP 73 HB3 0.12 -0.20 0.20 -0.04 2.70 2.78 3fmvG1 LYS 74 H 0.15 0.83 -0.33 -0.55 8.42 8.51 3fmvG1 LYS 74 HA 0.16 -0.01 0.26 -0.75 4.32 3.99 3fmvG1 LYS 74 HB2 0.10 0.33 0.17 -0.04 1.87 2.43 3fmvG1 LYS 74 HB3 0.09 -0.11 0.13 -0.04 1.79 1.86 3fmvG1 LYS 74 HG2 0.07 -0.02 -0.03 -0.04 1.46 1.44 3fmvG1 LYS 74 HG3 0.09 -0.04 -0.39 -0.04 1.46 1.07 3fmvG1 LYS 74 HD2 0.12 -0.06 -0.02 -0.04 1.69 1.69 3fmvG1 LYS 74 HD3 0.10 0.07 0.00 -0.04 1.68 1.81 3fmvG1 LYS 74 HE2 0.06 -0.00 -0.05 -0.04 2.99 2.97 3fmvG1 LYS 74 HE3 0.08 -0.03 -0.08 -0.04 2.99 2.92 3fmvG1 GLU 75 H 0.11 0.09 -0.18 -0.55 8.60 8.07 3fmvG1 GLU 75 HA 0.07 0.07 0.46 -0.75 4.29 4.14 3fmvG1 GLU 75 HB2 0.06 0.03 0.09 -0.04 2.09 2.23 3fmvG1 GLU 75 HB3 0.08 -0.04 0.14 -0.04 1.99 2.13 3fmvG1 GLU 75 HG2 0.06 0.01 -0.01 -0.04 2.34 2.35 3fmvG1 GLU 75 HG3 0.07 0.03 -0.29 -0.04 2.34 2.12 3fmvG1 PHE 76 H 0.19 0.08 0.02 -0.55 8.34 8.07 3fmvG1 PHE 76 HA -0.06 0.01 0.34 -0.75 4.62 4.16 3fmvG1 PHE 76 HB2 -0.10 -0.02 0.13 -0.04 3.15 3.12 3fmvG1 PHE 76 HB3 -0.18 0.03 0.15 -0.04 3.06 3.03 3fmvG1 PHE 76 HD2 -0.66 -0.02 -0.12 -0.04 7.28 6.44 3fmvG1 PHE 76 HE2 -0.36 0.01 -0.07 -0.04 7.38 6.92 3fmvG1 PHE 76 HZ -0.12 0.23 -0.03 -0.04 7.32 7.35 3fmvG1 TYR 77 H 0.32 0.66 -0.32 -0.55 8.29 8.41 3fmvG1 TYR 77 HA -0.05 0.03 0.45 -0.75 4.56 4.23 3fmvG1 TYR 77 HB2 0.11 0.17 -0.23 -0.04 3.06 3.07 3fmvG1 TYR 77 HB3 0.02 -0.08 -0.14 -0.04 2.98 2.74 3fmvG1 TYR 77 HD2 0.13 -0.05 -0.07 -0.04 7.15 7.12 3fmvG1 TYR 77 HE2 0.13 0.04 0.02 -0.04 6.85 7.00 3fmvG1 THR 78 H 0.11 0.62 -0.03 -0.55 8.28 8.43 3fmvG1 THR 78 HA 0.01 -0.08 0.47 -0.75 4.39 4.04 3fmvG1 THR 78 HB 0.03 -0.06 0.02 -0.04 4.32 4.27 3fmvG1 THR 78 HG23 0.07 0.01 0.03 -0.04 1.22 1.28 3fmvG1 GLN 79 H -0.05 0.51 -0.26 -0.55 8.47 8.12 3fmvG1 GLN 79 HA -0.06 0.08 0.53 -0.75 4.36 4.16 3fmvG1 GLN 79 HB2 -0.05 0.09 -0.01 -0.04 2.15 2.14 3fmvG1 GLN 79 HB3 -0.17 0.06 -0.02 -0.04 2.02 1.86 3fmvG1 GLN 79 HG2 -0.04 -0.05 -0.02 -0.04 2.40 2.25 3fmvG1 GLN 79 HG3 -0.07 -0.01 0.05 -0.04 2.39 2.32 3fmvG1 GLN 79 HE21 -0.02 -0.00 0.01 -0.04 6.97 6.91 3fmvG1 GLN 79 HE22 -0.04 -0.00 0.08 -0.04 7.69 7.68 3fmvG1 ASN 80 H -0.24 0.34 -0.11 -0.55 8.53 7.98 3fmvG1 ASN 80 HA -0.18 0.15 0.78 -0.75 4.76 4.76 3fmvG1 ASN 80 HB2 -0.21 -0.04 0.21 -0.04 2.88 2.81 3fmvG1 ASN 80 HB3 -0.59 0.03 0.09 -0.04 2.79 2.28 3fmvG1 ASN 80 HD21 -0.28 -0.11 -0.09 -0.04 7.03 6.51 3fmvG1 ASN 80 HD22 -1.77 0.02 -0.12 -0.04 7.74 5.83 3fmvG1 GLY 81 H -0.07 0.22 -0.71 -0.55 8.43 7.32 3fmvG1 GLY 81 HA2 -0.02 0.05 0.29 -0.51 4.01 3.81 3fmvG1 GLY 81 HA3 -0.04 0.09 0.34 -0.51 4.01 3.89 3fmvG1 LEU 82 H -0.01 0.15 -0.63 -0.55 8.37 7.33 3fmvG1 LEU 82 HA 0.00 0.06 0.34 -0.75 4.35 3.99 3fmvG1 LEU 82 HB2 0.13 0.01 0.10 -0.04 1.64 1.84 3fmvG1 LEU 82 HB3 0.05 -0.01 -0.04 -0.04 1.64 1.60 3fmvG1 LEU 82 HG 0.21 0.02 0.00 -0.04 1.64 1.84 3fmvG1 LEU 82 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.90 3fmvG1 LEU 82 HD23 0.07 -0.00 0.04 -0.04 0.89 0.95 3fmvG1 LEU 83 H -0.04 0.36 -0.15 -0.55 8.37 8.00 3fmvG1 LEU 83 HA -0.45 0.01 0.28 -0.75 4.35 3.44 3fmvG1 LEU 83 HB2 -0.12 -0.00 -0.04 -0.04 1.64 1.44 3fmvG1 LEU 83 HB3 -0.54 -0.02 -0.08 -0.04 1.64 0.97 3fmvG1 LEU 83 HG -0.01 -0.03 -0.48 -0.04 1.64 1.07 3fmvG1 LEU 83 HD13 0.02 0.00 -0.10 -0.04 0.93 0.81 3fmvG1 LEU 83 HD23 -0.44 -0.02 -0.11 -0.04 0.89 0.28 3fmvG1 HIS 84 H 0.02 0.13 -0.40 -0.55 8.41 7.62 3fmvG1 HIS 84 HA -0.06 0.01 0.33 -0.75 4.63 4.15 3fmvG1 HIS 84 HB2 -0.04 -0.05 0.09 -0.04 3.26 3.22 3fmvG1 HIS 84 HB3 -0.05 0.19 0.15 -0.04 3.20 3.44 3fmvG1 HIS 84 HD2 -0.01 -0.02 0.03 -0.04 6.97 6.91 3fmvG1 HIS 84 HE1 -0.04 0.01 0.01 -0.04 7.75 7.69 3fmvG1 LEU 86 HA -0.17 -0.08 0.31 -0.75 4.35 3.67 3fmvG1 LEU 86 HB2 -0.25 0.09 0.06 -0.04 1.64 1.50 3fmvG1 LEU 86 HB3 -0.02 -0.08 -0.04 -0.04 1.64 1.45 3fmvG1 LEU 86 HG -0.13 0.21 -0.03 -0.04 1.64 1.66 3fmvG1 LEU 86 HD13 -0.17 -0.04 -0.17 -0.04 0.93 0.51 3fmvG1 LEU 86 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.83 3fmvG1 ASP 87 H -0.18 0.60 -0.86 -0.55 8.40 7.42 3fmvG1 ASP 87 HA 0.01 -0.06 0.30 -0.75 4.63 4.12 3fmvG1 ASP 87 HB2 -0.13 0.18 0.16 -0.04 2.71 2.88 3fmvG1 ASP 87 HB3 -0.30 0.05 0.03 -0.04 2.70 2.44 3fmvG1 ARG 88 H -0.29 0.57 0.23 -0.55 8.46 8.41 3fmvG1 ARG 88 HA -0.18 0.04 0.40 -0.75 4.34 3.85 3fmvG1 ARG 88 HB2 -0.13 -0.01 0.08 -0.04 1.90 1.80 3fmvG1 ARG 88 HB3 -0.13 0.03 -0.01 -0.04 1.80 1.64 3fmvG1 ARG 88 HG2 -0.14 -0.01 -0.42 -0.04 1.67 1.05 3fmvG1 ARG 88 HG3 -0.08 -0.02 -0.01 -0.04 1.67 1.52 3fmvG1 ARG 88 HD2 -0.06 -0.01 -0.07 -0.04 3.22 3.04 3fmvG1 ARG 88 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.12 3fmvG1 ASN 89 H -0.29 0.21 -0.28 -0.55 8.53 7.61 3fmvG1 ASN 89 HA -0.37 0.03 0.54 -0.75 4.76 4.21 3fmvG1 ASN 89 HB2 -1.01 0.08 0.13 -0.04 2.88 2.04 3fmvG1 ASN 89 HB3 -1.33 -0.04 0.00 -0.04 2.79 1.38 3fmvG1 ASN 89 HD21 -0.16 0.01 0.02 -0.04 7.03 6.86 3fmvG1 ASN 89 HD22 -0.37 -0.02 0.02 -0.04 7.74 7.34 3fmvG1 ARG 90 H -0.26 0.76 0.02 -0.55 8.46 8.43 3fmvG1 ARG 90 HA 0.04 0.12 0.33 -0.75 4.34 4.08 3fmvG1 ARG 90 HB2 0.05 -0.14 0.18 -0.04 1.90 1.95 3fmvG1 ARG 90 HB3 0.05 -0.08 0.01 -0.04 1.80 1.74 3fmvG1 ARG 90 HG2 -0.04 0.29 0.05 -0.04 1.67 1.93 3fmvG1 ARG 90 HG3 -0.03 0.02 -0.20 -0.04 1.67 1.42 3fmvG1 ARG 90 HD2 0.05 -0.15 -0.05 -0.04 3.22 3.03 3fmvG1 ARG 90 HD3 0.10 -0.03 -0.08 -0.04 3.22 3.17 3fmvG1 ARG 91 H -0.15 0.05 -1.28 -0.55 8.46 6.53 3fmvG1 ARG 91 HA -0.05 0.09 0.85 -0.75 4.34 4.48 3fmvG1 ARG 91 HB2 -0.11 0.20 0.04 -0.04 1.90 1.99 3fmvG1 ARG 91 HB3 -0.07 -0.06 -0.05 -0.04 1.80 1.58 3fmvG1 ARG 91 HG2 -0.05 -0.05 0.03 -0.04 1.67 1.56 3fmvG1 ARG 91 HG3 -0.07 0.07 -0.09 -0.04 1.67 1.54 3fmvG1 ARG 91 HD2 -0.07 0.02 -0.02 -0.04 3.22 3.11 3fmvG1 ARG 91 HD3 -0.05 -0.03 -0.01 -0.04 3.22 3.09 3fmvG1 ILE 92 H -0.16 0.33 0.16 -0.55 8.25 8.03 3fmvG1 ILE 92 HA -0.10 0.09 0.67 -0.75 4.18 4.08 3fmvG1 ILE 92 HB -0.30 -0.19 0.25 -0.04 1.89 1.60 3fmvG1 ILE 92 HG12 -0.16 -0.01 -0.01 -0.04 1.49 1.26 3fmvG1 ILE 92 HG13 -0.21 0.25 0.23 -0.04 1.21 1.45 3fmvG1 ILE 92 HG23 -0.45 -0.02 -0.14 -0.04 0.93 0.28 3fmvG1 ILE 92 HD13 -0.26 -0.04 -0.10 -0.04 0.88 0.45 3fmvG1 LYS 93 H -0.13 0.17 0.15 -0.55 8.42 8.06 3fmvG1 LYS 93 HA 0.03 0.11 0.59 -0.75 4.32 4.29 3fmvG1 LYS 93 HB2 -0.04 -0.00 -0.00 -0.04 1.87 1.78 3fmvG1 LYS 93 HB3 0.26 -0.01 -0.16 -0.04 1.79 1.84 3fmvG1 LYS 93 HG2 0.09 -0.25 0.10 -0.04 1.46 1.36 3fmvG1 LYS 93 HG3 0.06 0.02 0.07 -0.04 1.46 1.57 3fmvG1 LYS 93 HD2 0.16 -0.08 -0.30 -0.04 1.69 1.43 3fmvG1 LYS 93 HD3 0.04 0.10 0.08 -0.04 1.68 1.86 3fmvG1 LYS 93 HE2 0.04 -0.04 -0.03 -0.04 2.99 2.92 3fmvG1 LYS 93 HE3 -0.01 0.01 0.03 -0.04 2.99 2.98 3fmvG1 LYS 94 H 0.07 0.10 0.12 -0.55 8.42 8.16 3fmvG1 LYS 94 HA 0.08 0.17 0.62 -0.75 4.32 4.44 3fmvG1 LYS 94 HB2 0.03 0.05 0.07 -0.04 1.87 1.99 3fmvG1 LYS 94 HB3 0.03 0.00 0.15 -0.04 1.79 1.92 3fmvG1 LYS 94 HG2 0.01 -0.01 -0.00 -0.04 1.46 1.42 3fmvG1 LYS 94 HG3 0.01 -0.08 -0.04 -0.04 1.46 1.30 3fmvG1 LYS 94 HD2 0.02 0.07 0.06 -0.04 1.69 1.80 3fmvG1 LYS 94 HD3 0.02 0.03 0.01 -0.04 1.68 1.69 3fmvG1 LYS 94 HE2 0.00 -0.01 0.00 -0.04 2.99 2.95 3fmvG1 LYS 94 HE3 0.00 -0.09 0.03 -0.04 2.99 2.89 3fmvG1 CYS 95 H 0.01 0.19 0.10 -0.55 8.50 8.25 3fmvG1 CYS 95 HA -0.82 -0.00 0.63 -0.75 4.58 3.64 3fmvG1 CYS 95 HB2 -0.28 0.43 -0.19 -0.04 2.97 2.89 3fmvG1 CYS 95 HB3 -0.14 -0.20 -0.25 -0.04 2.97 2.34 3fmvG1 PRO 96 HA 0.04 -0.00 0.34 -0.51 4.44 4.31 3fmvG1 PRO 96 HB2 -0.16 0.05 -0.12 -0.04 2.28 2.00 3fmvG1 PRO 96 HB3 -0.07 0.10 0.05 -0.04 2.02 2.06 3fmvG1 PRO 96 HG2 -0.34 0.00 -0.09 -0.04 2.03 1.56 3fmvG1 PRO 96 HG3 -0.42 -0.01 -0.04 -0.04 2.03 1.52 3fmvG1 PRO 96 HD2 -0.65 0.37 0.09 -0.04 3.68 3.46 3fmvG1 PRO 96 HD3 -2.00 0.02 0.07 -0.04 3.65 1.70 3fmvG1 GLU 97 H 0.12 0.11 0.17 -0.55 8.60 8.46 3fmvG1 GLU 97 HA 0.27 0.32 0.98 -0.75 4.29 5.12 3fmvG1 GLU 97 HB2 0.32 -0.01 0.03 -0.04 2.09 2.39 3fmvG1 GLU 97 HB3 0.35 0.01 0.10 -0.04 1.99 2.40 3fmvG1 GLU 97 HG2 0.11 0.05 -0.07 -0.04 2.34 2.39 3fmvG1 GLU 97 HG3 0.04 -0.00 0.08 -0.04 2.34 2.42 3fmvG1 ARG 98 H 0.22 0.25 0.15 -0.55 8.46 8.52 3fmvG1 ARG 98 HA -0.08 0.13 1.04 -0.75 4.34 4.67 3fmvG1 ARG 98 HB2 -0.91 0.04 0.02 -0.04 1.90 1.01 3fmvG1 ARG 98 HB3 -0.16 -0.03 0.17 -0.04 1.80 1.74 3fmvG1 ARG 98 HG2 -0.25 -0.27 -0.12 -0.04 1.67 0.99 3fmvG1 ARG 98 HG3 -0.56 0.23 0.03 -0.04 1.67 1.33 3fmvG1 ARG 98 HD2 -0.50 0.20 0.04 -0.04 3.22 2.92 3fmvG1 ARG 98 HD3 -0.23 -0.07 0.05 -0.04 3.22 2.93 3fmvG1 PHE 99 H 0.21 0.39 0.25 -0.55 8.34 8.64 3fmvG1 PHE 99 HA -0.36 0.03 0.20 -0.75 4.62 3.73 3fmvG1 PHE 99 HB2 0.09 -0.13 -0.09 -0.04 3.15 2.98 3fmvG1 PHE 99 HB3 -0.08 0.02 -0.07 -0.04 3.06 2.89 3fmvG1 PHE 99 HD2 -0.19 -0.05 -0.13 -0.04 7.28 6.87 3fmvG1 PHE 99 HE2 0.04 0.08 -0.07 -0.04 7.38 7.39 3fmvG1 PHE 99 HZ 0.09 0.05 -0.11 -0.04 7.32 7.31 3fmvG1 GLN 100 H -0.22 0.10 -0.14 -0.55 8.47 7.66 3fmvG1 GLN 100 HA -1.40 0.12 0.38 -0.75 4.36 2.70 3fmvG1 GLN 100 HB2 -0.21 -0.11 0.11 -0.04 2.15 1.90 3fmvG1 GLN 100 HB3 -0.15 0.01 0.01 -0.04 2.02 1.85 3fmvG1 GLN 100 HG2 -0.08 -0.02 0.04 -0.04 2.40 2.30 3fmvG1 GLN 100 HG3 -0.25 0.10 0.05 -0.04 2.39 2.24 3fmvG1 GLN 100 HE21 -0.02 -0.17 0.29 -0.04 6.97 7.02 3fmvG1 GLN 100 HE22 -0.03 -0.03 0.06 -0.04 7.69 7.65 3fmvG1 ASP 101 H -0.17 0.05 -0.15 -0.55 8.40 7.58 3fmvG1 ASP 101 HA -0.05 0.12 0.56 -0.75 4.63 4.50 3fmvG1 ASP 101 HB2 -0.03 -0.01 0.27 -0.04 2.71 2.90 3fmvG1 ASP 101 HB3 -0.03 -0.03 0.11 -0.04 2.70 2.71 3fmvG1 THR 102 H -0.17 0.62 0.08 -0.55 8.28 8.26 3fmvG1 THR 102 HA -0.06 0.03 0.75 -0.75 4.39 4.37 3fmvG1 THR 102 HB -0.14 0.12 -0.19 -0.04 4.32 4.06 3fmvG1 THR 102 HG23 -0.41 0.16 -0.01 -0.04 1.22 0.93 3fmvG1 LYS 103 H -0.05 0.12 0.10 -0.55 8.42 8.03 3fmvG1 LYS 103 HA -0.10 0.22 0.62 -0.75 4.32 4.31 3fmvG1 LYS 103 HB2 -0.04 -0.04 0.12 -0.04 1.87 1.87 3fmvG1 LYS 103 HB3 -0.06 -0.01 0.20 -0.04 1.79 1.87 3fmvG1 LYS 103 HG2 -0.04 -0.01 -0.05 -0.04 1.46 1.32 3fmvG1 LYS 103 HG3 -0.03 -0.04 0.03 -0.04 1.46 1.37 3fmvG1 LYS 103 HD2 -0.06 -0.03 0.05 -0.04 1.69 1.61 3fmvG1 LYS 103 HD3 -0.06 0.14 0.00 -0.04 1.68 1.72 3fmvG1 LYS 103 HE2 -0.04 0.02 -0.00 -0.04 2.99 2.93 3fmvG1 LYS 103 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.89 3fmvG1 GLU 104 H -0.15 0.09 -0.64 -0.55 8.60 7.36 3fmvG1 GLU 104 HA -0.22 0.10 0.71 -0.75 4.29 4.13 3fmvG1 GLU 104 HB2 -0.07 0.01 -0.06 -0.04 2.09 1.93 3fmvG1 GLU 104 HB3 -0.26 0.04 -0.13 -0.04 1.99 1.59 3fmvG1 GLU 104 HG2 0.04 -0.09 -0.12 -0.04 2.34 2.12 3fmvG1 GLU 104 HG3 0.24 0.01 -0.07 -0.04 2.34 2.48 3fmvG1 GLN 105 H -0.57 0.20 0.14 -0.55 8.47 7.69 3fmvG1 GLN 105 HA -0.82 0.16 0.66 -0.75 4.36 3.61 3fmvG1 GLN 105 HB2 -1.68 0.06 -0.03 -0.04 2.15 0.46 3fmvG1 GLN 105 HB3 -1.24 0.12 -0.12 -0.04 2.02 0.74 3fmvG1 GLN 105 HG2 -0.42 -0.02 -0.07 -0.04 2.40 1.85 3fmvG1 GLN 105 HG3 -0.42 -0.02 -0.03 -0.04 2.39 1.88 3fmvG1 GLN 105 HE21 -0.13 -0.09 -0.01 -0.04 6.97 6.70 3fmvG1 GLN 105 HE22 -0.18 -0.01 -0.01 -0.04 7.69 7.45 3fmvG1 PHE 106 H -0.00 0.20 0.01 -0.55 8.34 8.00 3fmvG1 PHE 106 HA 0.08 0.11 0.87 -0.75 4.62 4.92 3fmvG1 PHE 106 HB2 0.12 0.03 -0.25 -0.04 3.15 3.01 3fmvG1 PHE 106 HB3 0.08 0.36 -0.23 -0.04 3.06 3.23 3fmvG1 PHE 106 HD2 0.10 0.01 -0.26 -0.04 7.28 7.10 3fmvG1 PHE 106 HE2 0.13 0.02 -0.23 -0.04 7.38 7.26 3fmvG1 PHE 106 HZ 0.34 -0.03 -0.24 -0.04 7.32 7.34 3fmvG1 ASP 107 H 0.28 0.76 0.32 -0.55 8.40 9.21 3fmvG1 ASP 107 HA 0.22 0.22 0.87 -0.75 4.63 5.19 3fmvG1 ASP 107 HB2 0.12 -0.01 0.16 -0.04 2.71 2.94 3fmvG1 ASP 107 HB3 0.14 -0.04 0.10 -0.04 2.70 2.85 3fmvG1 ILE 108 H 0.12 0.26 0.25 -0.55 8.25 8.33 3fmvG1 ILE 108 HA 0.11 0.18 1.01 -0.75 4.18 4.72 3fmvG1 ILE 108 HB -0.02 -0.01 0.10 -0.04 1.89 1.92 3fmvG1 ILE 108 HG12 0.03 -0.03 0.03 -0.04 1.49 1.47 3fmvG1 ILE 108 HG13 -0.06 0.09 -0.00 -0.04 1.21 1.21 3fmvG1 ILE 108 HG23 -0.07 0.01 -0.07 -0.04 0.93 0.76 3fmvG1 ILE 108 HD13 -0.06 -0.01 -0.30 -0.04 0.88 0.47 3fmvG1 ILE 109 H 0.07 0.82 0.37 -0.55 8.25 8.96 3fmvG1 ILE 109 HA -0.04 0.16 1.01 -0.75 4.18 4.55 3fmvG1 ILE 109 HB 0.04 0.03 0.01 -0.04 1.89 1.93 3fmvG1 ILE 109 HG12 0.27 -0.02 -0.28 -0.04 1.49 1.42 3fmvG1 ILE 109 HG13 0.21 -0.02 -0.61 -0.04 1.21 0.75 3fmvG1 ILE 109 HG23 -0.17 -0.01 -0.23 -0.04 0.93 0.47 3fmvG1 ILE 109 HD13 0.31 -0.00 -0.21 -0.04 0.88 0.94 3fmvG1 VAL 110 H -0.09 0.69 0.32 -0.55 8.24 8.61 3fmvG1 VAL 110 HA -0.02 0.32 1.14 -0.75 4.13 4.82 3fmvG1 VAL 110 HB -0.08 -0.06 0.13 -0.04 2.12 2.07 3fmvG1 VAL 110 HG13 -0.05 -0.01 -0.22 -0.04 0.97 0.65 3fmvG1 VAL 110 HG23 -0.10 0.02 -0.18 -0.04 0.95 0.65 3fmvG1 THR 111 H 0.04 0.72 0.37 -0.55 8.28 8.86 3fmvG1 THR 111 HA -0.00 0.28 0.92 -0.75 4.39 4.84 3fmvG1 THR 111 HB 0.09 -0.11 -0.03 -0.04 4.32 4.23 3fmvG1 THR 111 HG23 0.06 0.05 -0.19 -0.04 1.22 1.10 3fmvG1 VAL 112 H 0.02 0.36 0.18 -0.55 8.24 8.26 3fmvG1 VAL 112 HA 0.01 0.29 0.84 -0.75 4.13 4.52 3fmvG1 VAL 112 HB 0.01 0.11 0.15 -0.04 2.12 2.35 3fmvG1 VAL 112 HG13 -0.01 0.04 -0.22 -0.04 0.97 0.75 3fmvG1 VAL 112 HG23 0.02 -0.03 0.05 -0.04 0.95 0.95 3fmvG1 GLU 113 H 0.05 0.35 -0.35 -0.55 8.60 8.10 3fmvG1 GLU 113 HA 0.02 0.07 0.41 -0.75 4.29 4.04 3fmvG1 GLU 113 HB2 0.04 0.36 -0.10 -0.04 2.09 2.35 3fmvG1 GLU 113 HB3 0.06 -0.14 -0.11 -0.04 1.99 1.76 3fmvG1 GLU 113 HG2 0.05 -0.33 0.07 -0.04 2.34 2.09 3fmvG1 GLU 113 HG3 0.03 0.05 0.20 -0.04 2.34 2.58 3fmvG1 GLU 114 H 0.03 0.20 0.16 -0.55 8.60 8.44 3fmvG1 GLU 114 HA 0.12 0.19 0.57 -0.75 4.29 4.42 3fmvG1 GLU 114 HB2 -0.01 0.04 0.13 -0.04 2.09 2.21 3fmvG1 GLU 114 HB3 0.05 0.00 0.09 -0.04 1.99 2.09 3fmvG1 GLU 114 HG2 0.17 -0.02 -0.01 -0.04 2.34 2.44 3fmvG1 GLU 114 HG3 -0.01 0.06 0.04 -0.04 2.34 2.39 3fmvG1 ARG 115 H 0.06 0.07 0.02 -0.55 8.46 8.06 3fmvG1 ARG 115 HA 0.07 0.12 0.33 -0.75 4.34 4.11 3fmvG1 ARG 115 HB2 0.05 0.01 0.12 -0.04 1.90 2.03 3fmvG1 ARG 115 HB3 0.06 -0.07 0.03 -0.04 1.80 1.78 3fmvG1 ARG 115 HG2 0.05 0.00 -0.02 -0.04 1.67 1.66 3fmvG1 ARG 115 HG3 0.06 0.05 -0.16 -0.04 1.67 1.57 3fmvG1 ARG 115 HD2 0.04 0.05 -0.00 -0.04 3.22 3.27 3fmvG1 ARG 115 HD3 0.05 0.01 0.07 -0.04 3.22 3.31 3fmvG1 VAL 116 H 0.08 -0.05 -0.52 -0.55 8.24 7.20 3fmvG1 VAL 116 HA 0.08 0.10 0.32 -0.75 4.13 3.87 3fmvG1 VAL 116 HB 0.08 0.05 -0.05 -0.04 2.12 2.15 3fmvG1 VAL 116 HG13 0.05 0.06 -0.21 -0.04 0.97 0.83 3fmvG1 VAL 116 HG23 0.07 -0.05 -0.14 -0.04 0.95 0.78 3fmvG1 TYR 117 H 0.19 0.18 -0.25 -0.55 8.29 7.86 3fmvG1 TYR 117 HA 0.02 0.06 0.31 -0.75 4.56 4.20 3fmvG1 TYR 117 HB2 0.02 0.02 0.16 -0.04 3.06 3.22 3fmvG1 TYR 117 HB3 0.02 0.02 0.31 -0.04 2.98 3.29 3fmvG1 TYR 117 HD2 0.02 -0.03 -0.12 -0.04 7.15 6.98 3fmvG1 TYR 117 HE2 0.04 0.17 -0.16 -0.04 6.85 6.85 3fmvG1 ASP 118 H 0.16 0.52 -0.08 -0.55 8.40 8.46 3fmvG1 ASP 118 HA -0.13 0.05 0.31 -0.75 4.63 4.11 3fmvG1 ASP 118 HB2 0.06 0.05 0.05 -0.04 2.71 2.83 3fmvG1 ASP 118 HB3 0.03 0.01 -0.01 -0.04 2.70 2.68 3fmvG1 LEU 119 H 0.05 0.24 -0.26 -0.55 8.37 7.85 3fmvG1 LEU 119 HA 0.04 0.05 0.42 -0.75 4.35 4.10 3fmvG1 LEU 119 HB2 0.06 -0.01 0.15 -0.04 1.64 1.80 3fmvG1 LEU 119 HB3 0.07 0.01 -0.05 -0.04 1.64 1.63 3fmvG1 LEU 119 HG 0.04 0.01 0.02 -0.04 1.64 1.68 3fmvG1 LEU 119 HD13 0.04 0.11 0.02 -0.04 0.93 1.07 3fmvG1 LEU 119 HD23 0.05 -0.03 -0.09 -0.04 0.89 0.78 3fmvG1 VAL 120 H 0.05 0.62 -0.17 -0.55 8.24 8.19 3fmvG1 VAL 120 HA 0.34 -0.03 0.30 -0.75 4.13 3.99 3fmvG1 VAL 120 HB -0.02 0.13 0.02 -0.04 2.12 2.21 3fmvG1 VAL 120 HG13 0.14 -0.02 -0.18 -0.04 0.97 0.87 3fmvG1 VAL 120 HG23 0.03 0.04 -0.11 -0.04 0.95 0.87 3fmvG1 VAL 121 H -0.08 0.22 -0.50 -0.55 8.24 7.33 3fmvG1 VAL 121 HA -0.07 0.04 0.34 -0.75 4.13 3.68 3fmvG1 VAL 121 HB -0.15 0.13 0.17 -0.04 2.12 2.22 3fmvG1 VAL 121 HG13 -0.11 -0.03 0.04 -0.04 0.97 0.84 3fmvG1 VAL 121 HG23 -0.49 0.06 -0.08 -0.04 0.95 0.40 3fmvG1 HIS 123 HA -0.06 -0.15 0.13 -0.75 4.63 3.80 3fmvG1 HIS 123 HB2 -0.08 -0.11 0.07 -0.04 3.26 3.10 3fmvG1 HIS 123 HB3 -0.10 0.12 -0.01 -0.04 3.20 3.16 3fmvG1 HIS 123 HD2 -0.13 -0.11 0.03 -0.04 6.97 6.71 3fmvG1 HIS 123 HE1 -0.28 0.02 0.15 -0.04 7.75 7.59 3fmvG1 GLU 125 HA -0.03 -0.09 0.30 -0.75 4.29 3.71 3fmvG1 GLU 125 HB2 -0.03 -0.02 0.00 -0.04 2.09 2.00 3fmvG1 GLU 125 HB3 -0.02 -0.10 0.15 -0.04 1.99 1.97 3fmvG1 GLU 125 HG2 -0.04 -0.08 0.13 -0.04 2.34 2.31 3fmvG1 GLU 125 HG3 -0.04 0.36 0.19 -0.04 2.34 2.81 3fmvG1 SER 126 H -0.11 0.36 1.00 -0.55 8.46 9.16 3fmvG1 SER 126 HA -0.10 0.03 0.52 -0.75 4.49 4.18 3fmvG1 SER 126 HB2 -0.31 0.14 0.13 -0.04 3.95 3.87 3fmvG1 SER 126 HB3 -0.25 0.03 0.26 -0.04 3.93 3.93 3fmvG1 GLU 128 HA 0.04 0.14 0.26 -0.75 4.29 3.97 3fmvG1 GLU 128 HB2 0.01 0.03 0.04 -0.04 2.09 2.13 3fmvG1 GLU 128 HB3 0.00 -0.11 0.21 -0.04 1.99 2.06 3fmvG1 GLU 128 HG2 0.05 0.06 0.01 -0.04 2.34 2.43 3fmvG1 GLU 128 HG3 0.01 -0.09 0.00 -0.04 2.34 2.22 3fmvG1 SER 129 H 0.06 0.72 0.15 -0.55 8.46 8.84 3fmvG1 SER 129 HA 0.01 0.09 0.53 -0.75 4.49 4.37 3fmvG1 SER 129 HB2 0.07 -0.16 0.12 -0.04 3.95 3.94 3fmvG1 SER 129 HB3 0.02 -0.21 0.19 -0.04 3.93 3.89 3fmvG1 VAL 130 H 0.01 0.12 0.18 -0.55 8.24 8.00 3fmvG1 VAL 130 HA 0.01 0.17 0.41 -0.75 4.13 3.97 3fmvG1 VAL 130 HB 0.00 0.02 0.05 -0.04 2.12 2.16 3fmvG1 VAL 130 HG13 -0.00 0.01 0.06 -0.04 0.97 1.00 3fmvG1 VAL 130 HG23 0.00 -0.00 0.01 -0.04 0.95 0.92 3fmvG1 ASP 131 H 0.03 0.02 -0.21 -0.55 8.40 7.69 3fmvG1 ASP 131 HA 0.03 0.07 0.32 -0.75 4.63 4.30 3fmvG1 ASP 131 HB2 0.11 -0.13 0.00 -0.04 2.71 2.64 3fmvG1 ASP 131 HB3 0.05 0.07 0.06 -0.04 2.70 2.84 3fmvG1 ASN 132 H 0.08 0.15 -0.50 -0.55 8.53 7.71 3fmvG1 ASN 132 HA 0.11 0.01 0.08 -0.75 4.76 4.20 3fmvG1 ASN 132 HB2 0.00 0.10 -0.18 -0.04 2.88 2.76 3fmvG1 ASN 132 HB3 -0.01 0.03 -0.03 -0.04 2.79 2.75 3fmvG1 ASN 132 HD21 -0.14 -0.04 -0.04 -0.04 7.03 6.78 3fmvG1 ASN 132 HD22 0.03 0.10 -0.07 -0.04 7.74 7.75 3fmvG1 ARG 133 H 0.16 -0.17 -0.58 -0.55 8.46 7.32 3fmvG1 ARG 133 HA 0.13 0.14 0.55 -0.75 4.34 4.41 3fmvG1 ARG 133 HB2 0.14 0.11 0.08 -0.04 1.90 2.19 3fmvG1 ARG 133 HB3 0.11 0.02 0.04 -0.04 1.80 1.93 3fmvG1 ARG 133 HG2 0.25 -0.29 -0.02 -0.04 1.67 1.57 3fmvG1 ARG 133 HG3 0.34 0.16 -0.14 -0.04 1.67 1.99 3fmvG1 ARG 133 HD2 0.09 -0.05 -0.02 -0.04 3.22 3.20 3fmvG1 ARG 133 HD3 0.09 -0.02 -0.04 -0.04 3.22 3.20 3fmvG1 PRO 134 HA -0.06 0.24 0.71 -0.51 4.44 4.81 3fmvG1 PRO 134 HB2 -0.01 -0.02 0.04 -0.04 2.28 2.25 3fmvG1 PRO 134 HB3 0.17 0.02 0.11 -0.04 2.02 2.27 3fmvG1 PRO 134 HG2 0.13 0.02 0.13 -0.04 2.03 2.28 3fmvG1 PRO 134 HG3 0.13 -0.02 0.11 -0.04 2.03 2.21 3fmvG1 PRO 134 HD2 0.12 0.05 0.26 -0.04 3.68 4.07 3fmvG1 PRO 134 HD3 0.14 0.16 0.24 -0.04 3.65 4.15 3fmvG1 VAL 135 H -0.37 0.32 0.27 -0.55 8.24 7.91 3fmvG1 VAL 135 HA 0.11 0.22 0.79 -0.75 4.13 4.50 3fmvG1 VAL 135 HB 0.02 0.15 -0.03 -0.04 2.12 2.22 3fmvG1 VAL 135 HG13 -0.61 -0.02 -0.12 -0.04 0.97 0.17 3fmvG1 VAL 135 HG23 0.09 -0.01 -0.35 -0.04 0.95 0.64 3fmvG1 HIS 136 H 0.44 0.38 0.29 -0.55 8.41 8.98 3fmvG1 HIS 136 HA 0.12 0.04 0.79 -0.75 4.63 4.82 3fmvG1 HIS 136 HB2 -0.00 -0.00 0.08 -0.04 3.26 3.29 3fmvG1 HIS 136 HB3 0.13 -0.03 -0.01 -0.04 3.20 3.24 3fmvG1 HIS 136 HD2 0.33 -0.02 -0.06 -0.04 6.97 7.18 3fmvG1 HIS 136 HE1 0.05 -0.00 -0.07 -0.04 7.75 7.68 3fmvG1 VAL 137 H 0.27 0.09 0.04 -0.55 8.24 8.09 3fmvG1 VAL 137 HA 0.09 0.35 1.03 -0.75 4.13 4.85 3fmvG1 VAL 137 HB 0.06 0.10 0.16 -0.04 2.12 2.40 3fmvG1 VAL 137 HG13 0.08 -0.01 -0.20 -0.04 0.97 0.79 3fmvG1 VAL 137 HG23 -0.01 0.02 -0.21 -0.04 0.95 0.71 3fmvG1 LEU 138 H 0.05 0.48 0.24 -0.55 8.37 8.59 3fmvG1 LEU 138 HA 0.07 0.34 0.80 -0.75 4.35 4.81 3fmvG1 LEU 138 HB2 -0.05 -0.01 0.00 -0.04 1.64 1.54 3fmvG1 LEU 138 HB3 -0.07 0.01 -0.02 -0.04 1.64 1.53 3fmvG1 LEU 138 HG -0.10 -0.07 -0.15 -0.04 1.64 1.28 3fmvG1 LEU 138 HD13 -0.17 0.01 -0.09 -0.04 0.93 0.64 3fmvG1 LEU 138 HD23 -0.34 0.00 -0.11 -0.04 0.89 0.40 3fmvG1 ASN 139 H -0.04 0.36 0.18 -0.55 8.53 8.49 3fmvG1 ASN 139 HA 0.02 0.26 1.11 -0.75 4.76 5.40 3fmvG1 ASN 139 HB2 -0.31 0.07 -0.05 -0.04 2.88 2.54 3fmvG1 ASN 139 HB3 -0.26 -0.12 0.20 -0.04 2.79 2.57 3fmvG1 ASN 139 HD21 -0.06 -0.17 -0.21 -0.04 7.03 6.54 3fmvG1 ASN 139 HD22 -0.14 0.09 -0.07 -0.04 7.74 7.58 3fmvG1 VAL 140 H -0.01 0.70 0.16 -0.55 8.24 8.54 3fmvG1 VAL 140 HA -0.00 0.10 0.81 -0.75 4.13 4.29 3fmvG1 VAL 140 HB -0.01 -0.00 0.07 -0.04 2.12 2.13 3fmvG1 VAL 140 HG13 0.03 0.02 -0.08 -0.04 0.97 0.90 3fmvG1 VAL 140 HG23 -0.01 0.01 -0.31 -0.04 0.95 0.59 3fmvG1 ASP 141 H -0.02 0.10 -0.11 -0.55 8.40 7.81 3fmvG1 ASP 141 HA -0.00 -0.04 0.15 -0.75 4.63 3.98 3fmvG1 ASP 141 HB2 -0.02 -0.01 0.08 -0.04 2.71 2.71 3fmvG1 ASP 141 HB3 -0.01 0.05 -0.02 -0.04 2.70 2.68 3fmvG1 VAL 142 H 0.01 0.22 0.16 -0.55 8.24 8.07 3fmvG1 VAL 142 HA 0.00 -0.01 0.50 -0.75 4.13 3.87 3fmvG1 VAL 142 HB 0.00 0.21 0.12 -0.04 2.12 2.42 3fmvG1 VAL 142 HG13 0.00 0.01 -0.01 -0.04 0.97 0.93 3fmvG1 VAL 142 HG23 0.00 0.04 -0.09 -0.04 0.95 0.86 3fmvG1 VAL 143 H 0.00 0.13 0.14 -0.55 8.24 7.97 3fmvG1 VAL 143 HA 0.01 0.05 0.50 -0.75 4.13 3.93 3fmvG1 VAL 143 HB 0.01 -0.04 0.07 -0.04 2.12 2.12 3fmvG1 VAL 143 HG13 0.01 0.01 -0.07 -0.04 0.97 0.87 3fmvG1 VAL 143 HG23 0.00 0.02 0.06 -0.04 0.95 1.00 3fmvG1 ASP 144 H 0.02 0.14 0.14 -0.55 8.40 8.15 3fmvG1 ASP 144 HA 0.02 0.15 0.67 -0.75 4.63 4.72 3fmvG1 ASP 144 HB2 0.03 -0.01 0.20 -0.04 2.71 2.89 3fmvG1 ASP 144 HB3 0.03 -0.00 0.29 -0.04 2.70 2.98 3fmvG1 ASN 145 H 0.01 0.60 -0.07 -0.55 8.53 8.52 3fmvG1 ASN 145 HA 0.01 0.23 0.85 -0.75 4.76 5.10 3fmvG1 ASN 145 HB2 0.01 0.09 -0.11 -0.04 2.88 2.83 3fmvG1 ASN 145 HB3 0.01 0.01 0.00 -0.04 2.79 2.77 3fmvG1 ASN 145 HD21 -0.00 0.09 0.09 -0.04 7.03 7.17 3fmvG1 ASN 145 HD22 0.00 0.14 0.20 -0.04 7.74 8.04 3fmvG1 ALA 146 H 0.00 0.21 0.16 -0.55 8.40 8.22 3fmvG1 ALA 146 HA 0.01 0.18 0.43 -0.75 4.34 4.20 3fmvG1 ALA 146 HB3 -0.01 0.04 0.08 -0.04 1.41 1.48 3fmvG1 GLU 147 H 0.01 -0.03 -0.11 -0.55 8.60 7.92 3fmvG1 GLU 147 HA 0.03 0.23 0.76 -0.75 4.29 4.55 3fmvG1 GLU 147 HB2 0.01 0.08 0.05 -0.04 2.09 2.19 3fmvG1 GLU 147 HB3 0.00 -0.07 0.07 -0.04 1.99 1.95 3fmvG1 GLU 147 HG2 0.01 0.03 -0.50 -0.04 2.34 1.84 3fmvG1 GLU 147 HG3 0.01 0.05 -0.06 -0.04 2.34 2.30 3fmvG1 ASP 148 H 0.01 -0.07 -0.14 -0.55 8.40 7.65 3fmvG1 ASP 148 HA 0.01 0.14 0.50 -0.75 4.63 4.53 3fmvG1 ASP 148 HB2 0.01 -0.10 0.08 -0.04 2.71 2.66 3fmvG1 ASP 148 HB3 0.01 0.07 0.05 -0.04 2.70 2.78 3fmvG1 ALA 149 H 0.01 0.13 -0.33 -0.55 8.40 7.67 3fmvG1 ALA 149 HA 0.00 0.04 0.36 -0.75 4.34 4.00 3fmvG1 ALA 149 HB3 0.01 0.07 -0.05 -0.04 1.41 1.40 3fmvG1 LEU 150 H 0.03 0.07 -0.49 -0.55 8.37 7.43 3fmvG1 LEU 150 HA -0.02 0.07 0.18 -0.75 4.35 3.82 3fmvG1 LEU 150 HB2 0.13 0.13 0.10 -0.04 1.64 1.96 3fmvG1 LEU 150 HB3 0.17 -0.02 0.09 -0.04 1.64 1.83 3fmvG1 LEU 150 HG 0.05 0.00 0.21 -0.04 1.64 1.86 3fmvG1 LEU 150 HD13 0.09 -0.02 0.06 -0.04 0.93 1.02 3fmvG1 LEU 150 HD23 0.06 -0.01 0.01 -0.04 0.89 0.91 3fmvG1 GLY 152 HA2 -0.00 -0.07 0.34 -0.51 4.01 3.76 3fmvG1 GLY 152 HA3 -0.02 0.00 0.22 -0.51 4.01 3.70 3fmvG1 ALA 153 H -0.10 0.76 -0.93 -0.55 8.40 7.59 3fmvG1 ALA 153 HA -0.16 -0.07 0.36 -0.75 4.34 3.72 3fmvG1 ALA 153 HB3 -0.30 0.03 -0.08 -0.04 1.41 1.02 3fmvG1 PHE 154 H -0.19 0.56 0.26 -0.55 8.34 8.41 3fmvG1 PHE 154 HA -0.52 0.05 0.43 -0.75 4.62 3.82 3fmvG1 PHE 154 HB2 -0.18 0.04 -0.02 -0.04 3.15 2.95 3fmvG1 PHE 154 HB3 -0.14 -0.03 -0.09 -0.04 3.06 2.76 3fmvG1 PHE 154 HD2 -0.16 0.02 0.01 -0.04 7.28 7.11 3fmvG1 PHE 154 HE2 0.09 -0.04 -0.00 -0.04 7.38 7.39 3fmvG1 PHE 154 HZ 0.18 -0.03 -0.01 -0.04 7.32 7.41 3fmvG1 VAL 155 H 0.04 0.16 -0.23 -0.55 8.24 7.66 3fmvG1 VAL 155 HA 0.15 0.03 0.38 -0.75 4.13 3.94 3fmvG1 VAL 155 HB 0.04 0.09 0.13 -0.04 2.12 2.34 3fmvG1 VAL 155 HG13 0.18 -0.00 -0.15 -0.04 0.97 0.96 3fmvG1 VAL 155 HG23 0.02 -0.00 0.00 -0.04 0.95 0.93 3fmvG1 ILE 156 H -0.03 0.65 0.02 -0.55 8.25 8.35 3fmvG1 ILE 156 HA -0.08 -0.01 0.28 -0.75 4.18 3.62 3fmvG1 ILE 156 HB -0.10 0.05 0.02 -0.04 1.89 1.82 3fmvG1 ILE 156 HG12 -0.04 -0.08 -0.04 -0.04 1.49 1.29 3fmvG1 ILE 156 HG13 -0.03 0.17 0.09 -0.04 1.21 1.40 3fmvG1 ILE 156 HG23 -0.12 -0.02 -0.16 -0.04 0.93 0.58 3fmvG1 ILE 156 HD13 -0.05 -0.03 -0.16 -0.04 0.88 0.60 3fmvG1 THR 157 H -0.13 0.30 -0.49 -0.55 8.28 7.41 3fmvG1 THR 157 HA -0.27 0.02 0.42 -0.75 4.39 3.81 3fmvG1 THR 157 HB -0.12 0.06 0.07 -0.04 4.32 4.29 3fmvG1 THR 157 HG23 -0.00 -0.03 -0.18 -0.04 1.22 0.96 3fmvG1 ASP 158 H 0.01 0.51 -0.14 -0.55 8.40 8.24 3fmvG1 ASP 158 HA 0.07 -0.05 0.29 -0.75 4.63 4.19 3fmvG1 ASP 158 HB2 0.13 -0.01 0.12 -0.04 2.71 2.91 3fmvG1 ASP 158 HB3 0.26 0.14 0.23 -0.04 2.70 3.29 3fmvG1 ILE 160 HA -0.20 -0.14 0.30 -0.75 4.18 3.38 3fmvG1 ILE 160 HB -0.45 0.05 0.07 -0.04 1.89 1.52 3fmvG1 ILE 160 HG12 -0.23 0.15 0.09 -0.04 1.49 1.46 3fmvG1 ILE 160 HG13 -0.25 -0.09 -0.05 -0.04 1.21 0.79 3fmvG1 ILE 160 HG23 -0.39 -0.03 -0.20 -0.04 0.93 0.27 3fmvG1 ILE 160 HD13 -0.15 -0.04 -0.01 -0.04 0.88 0.64 3fmvG1 ASN 161 H -0.16 0.70 -0.88 -0.55 8.53 7.64 3fmvG1 ASN 161 HA 0.45 -0.01 0.21 -0.75 4.76 4.65 3fmvG1 ASN 161 HB2 0.15 0.04 0.03 -0.04 2.88 3.06 3fmvG1 ASN 161 HB3 0.08 0.11 0.12 -0.04 2.79 3.06 3fmvG1 ASN 161 HD21 0.16 -0.07 0.02 -0.04 7.03 7.10 3fmvG1 ASN 161 HD22 0.50 0.04 -0.01 -0.04 7.74 8.23 3fmvG1 ALA 164 HA 0.07 -0.13 0.30 -0.75 4.34 3.83 3fmvG1 ALA 164 HB3 0.27 0.05 -0.45 -0.04 1.41 1.23 3fmvG1 LYS 165 H 0.05 0.50 0.61 -0.55 8.42 9.02 3fmvG1 LYS 165 HA 0.01 0.12 0.63 -0.75 4.32 4.33 3fmvG1 LYS 165 HB2 0.01 -0.10 0.17 -0.04 1.87 1.92 3fmvG1 LYS 165 HB3 0.02 0.04 0.13 -0.04 1.79 1.94 3fmvG1 LYS 165 HG2 0.04 0.27 0.13 -0.04 1.46 1.86 3fmvG1 LYS 165 HG3 0.02 -0.10 0.08 -0.04 1.46 1.43 3fmvG1 LYS 165 HD2 0.02 -0.08 0.07 -0.04 1.69 1.65 3fmvG1 LYS 165 HD3 0.03 0.03 0.06 -0.04 1.68 1.76 3fmvG1 LYS 165 HE2 0.03 -0.06 0.02 -0.04 2.99 2.94 3fmvG1 LYS 165 HE3 0.03 -0.06 0.03 -0.04 2.99 2.94 3fmvG1 SER 166 H 0.01 0.53 -0.58 -0.55 8.46 7.88 3fmvG1 SER 166 HA 0.01 0.08 0.70 -0.75 4.49 4.52 3fmvG1 SER 166 HB2 -0.01 0.12 -0.16 -0.04 3.95 3.86 3fmvG1 SER 166 HB3 -0.01 0.04 -0.01 -0.04 3.93 3.91 3fmvG1 THR 167 H 0.01 0.18 0.07 -0.55 8.28 7.99 3fmvG1 THR 167 HA 0.01 0.10 0.31 -0.75 4.39 4.06 3fmvG1 THR 167 HB 0.01 0.04 0.11 -0.04 4.32 4.44 3fmvG1 THR 167 HG23 0.01 -0.01 -0.02 -0.04 1.22 1.17 3fmvG1 ASP 168 H 0.01 0.02 -0.55 -0.55 8.40 7.33 3fmvG1 ASP 168 HA 0.02 0.20 0.65 -0.75 4.63 4.75 3fmvG1 ASP 168 HB2 0.02 0.12 -0.25 -0.04 2.71 2.56 3fmvG1 ASP 168 HB3 0.02 -0.09 0.08 -0.04 2.70 2.67 3fmvG1 LEU 169 H 0.00 0.40 -0.01 -0.55 8.37 8.22 3fmvG1 LEU 169 HA -0.03 0.03 0.26 -0.75 4.35 3.86 3fmvG1 LEU 169 HB2 -0.03 0.17 0.12 -0.04 1.64 1.85 3fmvG1 LEU 169 HB3 -0.03 -0.08 0.14 -0.04 1.64 1.63 3fmvG1 LEU 169 HG -0.11 0.13 -0.01 -0.04 1.64 1.61 3fmvG1 LEU 169 HD13 -0.32 -0.01 -0.25 -0.04 0.93 0.31 3fmvG1 LEU 169 HD23 -0.12 -0.01 -0.04 -0.04 0.89 0.67 3fmvG1 ASP 170 H 0.03 0.16 -0.07 -0.55 8.40 7.97 3fmvG1 ASP 170 HA 0.15 0.06 0.29 -0.75 4.63 4.37 3fmvG1 ASP 170 HB2 0.07 -0.05 -0.01 -0.04 2.71 2.67 3fmvG1 ASP 170 HB3 0.10 0.04 -0.01 -0.04 2.70 2.79 3fmvG1 ASN 171 H 0.04 0.18 -0.79 -0.55 8.53 7.41 3fmvG1 ASN 171 HA 0.06 0.18 0.88 -0.75 4.76 5.12 3fmvG1 ASN 171 HB2 0.03 0.08 0.18 -0.04 2.88 3.13 3fmvG1 ASN 171 HB3 0.03 -0.03 0.09 -0.04 2.79 2.85 3fmvG1 ASN 171 HD21 0.04 0.01 -0.04 -0.04 7.03 7.00 3fmvG1 ASN 171 HD22 0.05 0.02 0.02 -0.04 7.74 7.79 3fmvG1 ASP 172 H 0.02 0.24 0.17 -0.55 8.40 8.29 3fmvG1 ASP 172 HA 0.03 0.02 0.39 -0.75 4.63 4.31 3fmvG1 ASP 172 HB2 0.01 -0.05 0.18 -0.04 2.71 2.81 3fmvG1 ASP 172 HB3 0.02 0.02 0.14 -0.04 2.70 2.83 3fmvG1 ILE 173 H 0.02 0.47 -1.19 -0.55 8.25 7.00 3fmvG1 ILE 173 HA -0.05 -0.00 0.35 -0.75 4.18 3.73 3fmvG1 ILE 173 HB -0.09 0.05 -0.20 -0.04 1.89 1.60 3fmvG1 ILE 173 HG12 -0.18 -0.03 -0.01 -0.04 1.49 1.23 3fmvG1 ILE 173 HG13 -0.43 -0.00 -0.12 -0.04 1.21 0.61 3fmvG1 ILE 173 HG23 0.13 0.02 -0.13 -0.04 0.93 0.92 3fmvG1 ILE 173 HD13 -0.03 -0.01 -0.36 -0.04 0.88 0.44 3fmvG1 ASP 174 H 0.06 0.40 -0.10 -0.55 8.40 8.21 3fmvG1 ASP 174 HA 0.08 0.10 0.43 -0.75 4.63 4.48 3fmvG1 ASP 174 HB2 0.06 0.00 0.04 -0.04 2.71 2.77 3fmvG1 ASP 174 HB3 0.07 -0.01 0.05 -0.04 2.70 2.77 3fmvG1 GLU 175 H 0.02 0.23 -0.44 -0.55 8.60 7.87 3fmvG1 GLU 175 HA 0.03 0.08 0.58 -0.75 4.29 4.22 3fmvG1 GLU 175 HB2 0.02 -0.07 0.10 -0.04 2.09 2.11 3fmvG1 GLU 175 HB3 0.02 0.12 0.12 -0.04 1.99 2.20 3fmvG1 GLU 175 HG2 0.02 0.00 -0.00 -0.04 2.34 2.31 3fmvG1 GLU 175 HG3 0.02 -0.02 -0.02 -0.04 2.34 2.28 3fmvG1 LEU 176 H 0.00 0.62 0.09 -0.55 8.37 8.53 3fmvG1 LEU 176 HA 0.02 0.01 0.34 -0.75 4.35 3.97 3fmvG1 LEU 176 HB2 -0.05 0.09 0.08 -0.04 1.64 1.71 3fmvG1 LEU 176 HB3 -0.04 0.06 -0.04 -0.04 1.64 1.58 3fmvG1 LEU 176 HG -0.01 0.11 -0.01 -0.04 1.64 1.69 3fmvG1 LEU 176 HD13 -0.04 -0.00 -0.13 -0.04 0.93 0.72 3fmvG1 LEU 176 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.78 3fmvG1 ILE 177 H -0.01 0.38 -0.38 -0.55 8.25 7.68 3fmvG1 ILE 177 HA 0.03 0.08 0.37 -0.75 4.18 3.90 3fmvG1 ILE 177 HB 0.01 0.05 0.01 -0.04 1.89 1.92 3fmvG1 ILE 177 HG12 -0.13 -0.02 -0.03 -0.04 1.49 1.27 3fmvG1 ILE 177 HG13 -0.08 0.25 0.11 -0.04 1.21 1.45 3fmvG1 ILE 177 HG23 0.01 0.00 -0.09 -0.04 0.93 0.81 3fmvG1 ILE 177 HD13 -0.18 -0.03 -0.07 -0.04 0.88 0.55 3fmvG1 GLN 178 H 0.03 0.28 -0.29 -0.55 8.47 7.95 3fmvG1 GLN 178 HA 0.03 0.01 0.42 -0.75 4.36 4.08 3fmvG1 GLN 178 HB2 0.03 0.13 0.22 -0.04 2.15 2.49 3fmvG1 GLN 178 HB3 0.03 0.14 0.25 -0.04 2.02 2.40 3fmvG1 GLN 178 HG2 0.02 -0.02 -0.16 -0.04 2.40 2.21 3fmvG1 GLN 178 HG3 0.02 -0.03 0.05 -0.04 2.39 2.39 3fmvG1 GLN 178 HE21 0.02 -0.04 -0.02 -0.04 6.97 6.89 3fmvG1 GLN 178 HE22 0.02 0.00 -0.05 -0.04 7.69 7.62 3fmvG1 GLU 179 H 0.05 0.59 -0.22 -0.55 8.60 8.47 3fmvG1 GLU 179 HA 0.03 0.03 0.45 -0.75 4.29 4.04 3fmvG1 GLU 179 HB2 0.07 0.15 0.07 -0.04 2.09 2.34 3fmvG1 GLU 179 HB3 0.05 -0.03 -0.00 -0.04 1.99 1.96 3fmvG1 GLU 179 HG2 0.02 -0.04 -0.01 -0.04 2.34 2.27 3fmvG1 GLU 179 HG3 0.03 0.01 -0.01 -0.04 2.34 2.33 3fmvG1 PHE 180 H 0.18 0.48 -0.16 -0.55 8.34 8.28 3fmvG1 PHE 180 HA -0.02 0.06 0.53 -0.75 4.62 4.43 3fmvG1 PHE 180 HB2 -0.03 0.19 0.10 -0.04 3.15 3.37 3fmvG1 PHE 180 HB3 -0.03 0.03 0.02 -0.04 3.06 3.04 3fmvG1 PHE 180 HD2 -0.03 -0.04 -0.11 -0.04 7.28 7.06 3fmvG1 PHE 180 HE2 -0.03 -0.01 -0.09 -0.04 7.38 7.21 3fmvG1 PHE 180 HZ -0.04 0.10 0.03 -0.04 7.32 7.37 3fmvG1 GLU 181 H 0.08 0.57 -0.20 -0.55 8.60 8.50 3fmvG1 GLU 181 HA -0.02 -0.02 0.60 -0.75 4.29 4.11 3fmvG1 GLU 181 HB2 0.02 0.15 0.12 -0.04 2.09 2.34 3fmvG1 GLU 181 HB3 0.01 0.06 0.20 -0.04 1.99 2.22 3fmvG1 GLU 181 HG2 0.04 -0.23 0.02 -0.04 2.34 2.14 3fmvG1 GLU 181 HG3 0.09 0.20 0.07 -0.04 2.34 2.65 3fmvG1 GLU 182 H -0.01 0.09 -0.61 -0.55 8.60 7.53 3fmvG1 GLU 182 HA -0.03 0.09 0.67 -0.75 4.29 4.27 3fmvG1 GLU 182 HB2 -0.00 0.17 0.15 -0.04 2.09 2.37 3fmvG1 GLU 182 HB3 -0.01 0.11 0.20 -0.04 1.99 2.25 3fmvG1 GLU 182 HG2 -0.00 -0.06 0.00 -0.04 2.34 2.24 3fmvG1 GLU 182 HG3 -0.02 0.00 -0.08 -0.04 2.34 2.21 3fmvG1 ARG 183 H -0.11 0.26 -0.05 -0.55 8.46 8.01 3fmvG1 ARG 183 HA -0.08 0.16 0.90 -0.75 4.34 4.57 3fmvG1 ARG 183 HB2 -0.07 0.11 0.10 -0.04 1.90 2.01 3fmvG1 ARG 183 HB3 -0.17 0.03 0.00 -0.04 1.80 1.61 3fmvG1 ARG 183 HG2 -0.07 -0.01 0.14 -0.04 1.67 1.68 3fmvG1 ARG 183 HG3 -0.04 -0.04 0.03 -0.04 1.67 1.58 3fmvG1 ARG 183 HD2 -0.07 0.00 -0.01 -0.04 3.22 3.10 3fmvG1 ARG 183 HD3 -0.03 -0.05 0.01 -0.04 3.22 3.10 3fmvG1 ARG 184 H -0.22 0.12 -0.23 -0.55 8.46 7.58 3fmvG1 ARG 184 HA -0.20 0.20 0.91 -0.75 4.34 4.49 3fmvG1 ARG 184 HB2 -0.49 0.33 0.12 -0.04 1.90 1.82 3fmvG1 ARG 184 HB3 -0.28 -0.06 0.03 -0.04 1.80 1.44 3fmvG1 ARG 184 HG2 -0.71 -0.08 -0.18 -0.04 1.67 0.66 3fmvG1 ARG 184 HG3 -1.21 0.01 -0.02 -0.04 1.67 0.41 3fmvG1 ARG 184 HD2 -0.22 -0.04 0.02 -0.04 3.22 2.93 3fmvG1 ARG 184 HD3 -0.23 0.08 -0.03 -0.04 3.22 3.00 3fmvG1 LYS 185 H -0.10 0.08 -0.32 -0.55 8.42 7.52 3fmvG1 LYS 185 HA -0.05 0.22 0.41 -0.75 4.32 4.14 3fmvG1 LYS 185 HB2 -0.06 0.14 -0.15 -0.04 1.87 1.76 3fmvG1 LYS 185 HB3 -0.04 -0.08 0.13 -0.04 1.79 1.76 3fmvG1 LYS 185 HG2 -0.04 -0.06 -0.09 -0.04 1.46 1.22 3fmvG1 LYS 185 HG3 -0.04 0.02 -0.03 -0.04 1.46 1.37 3fmvG1 LYS 185 HD2 -0.08 -0.06 -0.56 -0.04 1.69 0.95 3fmvG1 LYS 185 HD3 -0.08 0.04 -0.55 -0.04 1.68 1.05 3fmvG1 LYS 185 HE2 -0.04 0.02 -0.05 -0.04 2.99 2.87 3fmvG1 LYS 185 HE3 -0.06 0.08 -0.11 -0.04 2.99 2.86 3fmvG1 ARG 186 H -0.04 0.24 0.20 -0.55 8.46 8.30 3fmvG1 ARG 186 HA -0.03 0.14 0.72 -0.75 4.34 4.42 3fmvG1 ARG 186 HB2 -0.01 0.00 -0.11 -0.04 1.90 1.75 3fmvG1 ARG 186 HB3 -0.01 -0.16 0.07 -0.04 1.80 1.66 3fmvG1 ARG 186 HG2 -0.03 0.08 -0.04 -0.04 1.67 1.64 3fmvG1 ARG 186 HG3 -0.06 0.14 -0.53 -0.04 1.67 1.18 3fmvG1 ARG 186 HD2 0.01 -0.01 -0.10 -0.04 3.22 3.07 3fmvG1 ARG 186 HD3 -0.01 -0.05 -0.04 -0.04 3.22 3.08 3fmvG1 VAL 187 H -0.02 0.14 0.07 -0.55 8.24 7.88 3fmvG1 VAL 187 HA -0.01 0.25 0.90 -0.75 4.13 4.51 3fmvG1 VAL 187 HB -0.04 -0.06 0.24 -0.04 2.12 2.22 3fmvG1 VAL 187 HG13 -0.03 0.00 -0.02 -0.04 0.97 0.88 3fmvG1 VAL 187 HG23 -0.02 0.02 -0.06 -0.04 0.95 0.85 3fmvG1 ILE 188 H 0.00 0.24 -0.12 -0.55 8.25 7.83 3fmvG1 ILE 188 HA -0.03 0.40 0.57 -0.75 4.18 4.36 3fmvG1 ILE 188 HB 0.02 -0.04 0.16 -0.04 1.89 1.99 3fmvG1 ILE 188 HG12 0.06 -0.07 -0.08 -0.04 1.49 1.36 3fmvG1 ILE 188 HG13 0.14 0.03 -0.07 -0.04 1.21 1.26 3fmvG1 ILE 188 HG23 -0.03 0.04 -0.07 -0.04 0.93 0.83 3fmvG1 ILE 188 HD13 0.06 0.00 -0.08 -0.04 0.88 0.82 3fmvG1 LEU 189 H -0.14 0.25 0.39 -0.55 8.37 8.32 3fmvG1 LEU 189 HA -0.06 0.01 0.39 -0.75 4.35 3.93 3fmvG1 LEU 189 HB2 -0.79 -0.04 0.08 -0.04 1.64 0.86 3fmvG1 LEU 189 HB3 -0.39 0.04 0.07 -0.04 1.64 1.32 3fmvG1 LEU 189 HG -0.21 0.17 0.23 -0.04 1.64 1.78 3fmvG1 LEU 189 HD13 -0.37 -0.03 0.03 -0.04 0.93 0.52 3fmvG1 LEU 189 HD23 -0.09 -0.02 -0.01 -0.04 0.89 0.73 3fmvG1 HIS 190 H 0.11 0.15 0.25 -0.55 8.41 8.37 3fmvG1 HIS 190 HA 0.13 0.39 0.85 -0.75 4.63 5.24 3fmvG1 HIS 190 HB2 0.04 0.10 -0.12 -0.04 3.26 3.25 3fmvG1 HIS 190 HB3 0.05 -0.05 0.04 -0.04 3.20 3.20 3fmvG1 HIS 190 HD2 0.07 -0.02 -0.07 -0.04 6.97 6.91 3fmvG1 HIS 190 HE1 0.13 -0.08 -0.01 -0.04 7.75 7.74 3fmvG1 SER 191 H 0.19 0.18 0.03 -0.55 8.46 8.31 3fmvG1 SER 191 HA -0.24 -0.03 0.47 -0.75 4.49 3.94 3fmvG1 SER 191 HB2 -0.05 0.05 0.08 -0.04 3.95 3.99 3fmvG1 SER 191 HB3 0.07 0.14 0.11 -0.04 3.93 4.21 3fmvG1 VAL 192 H -0.39 0.05 0.15 -0.55 8.24 7.50 3fmvG1 VAL 192 HA -0.24 0.13 0.69 -0.75 4.13 3.96 3fmvG1 VAL 192 HB -0.59 0.10 0.07 -0.04 2.12 1.66 3fmvG1 VAL 192 HG13 -0.41 -0.03 0.01 -0.04 0.97 0.49 3fmvG1 VAL 192 HG23 -0.27 -0.01 -0.00 -0.04 0.95 0.62 3fmvG1 LEU 193 H -0.49 0.55 0.39 -0.55 8.37 8.28 3fmvG1 LEU 193 HA -0.52 0.12 0.77 -0.75 4.35 3.97 3fmvG1 LEU 193 HB2 -0.29 0.02 0.02 -0.04 1.64 1.34 3fmvG1 LEU 193 HB3 -0.28 0.02 0.01 -0.04 1.64 1.35 3fmvG1 LEU 193 HG -0.12 0.16 0.01 -0.04 1.64 1.64 3fmvG1 LEU 193 HD13 -0.10 0.00 0.13 -0.04 0.93 0.92 3fmvG1 LEU 193 HD23 -0.17 0.03 -0.41 -0.04 0.89 0.30 3fmvG1 PHE 194 H -0.15 0.27 0.14 -0.55 8.34 8.05 3fmvG1 PHE 194 HA -0.15 0.43 0.90 -0.75 4.62 5.05 3fmvG1 PHE 194 HB2 -0.05 -0.00 0.02 -0.04 3.15 3.07 3fmvG1 PHE 194 HB3 -0.04 0.01 -0.22 -0.04 3.06 2.77 3fmvG1 PHE 194 HD2 -0.06 0.06 -0.20 -0.04 7.28 7.04 3fmvG1 PHE 194 HE2 -0.06 -0.02 -0.08 -0.04 7.38 7.17 3fmvG1 PHE 194 HZ -0.07 -0.06 -0.09 -0.04 7.32 7.06 3fmvG1 TYR 195 H 0.06 0.40 -0.00 -0.55 8.29 8.20 3fmvG1 TYR 195 HA 0.02 0.23 0.32 -0.75 4.56 4.38 3fmvG1 TYR 195 HB2 0.03 -0.05 0.03 -0.04 3.06 3.03 3fmvG1 TYR 195 HB3 -0.00 -0.05 0.04 -0.04 2.98 2.93 3fmvG1 TYR 195 HD2 0.00 0.01 -0.08 -0.04 7.15 7.04 3fmvG1 TYR 195 HE2 0.03 0.33 -0.00 -0.04 6.85 7.17