============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 4 1.000 -65.396 -1.581 20.594 -99.200 -91.000 PHE 5 1.000 -62.638 -0.856 29.119 -99.200 -91.000 TRP 10 1.040 -64.794 -13.710 32.797 -99.200 -91.000 TRP6 10 1.020 -62.691 -14.660 33.322 -99.200 -91.000 TYR 45 0.840 -62.000 -19.176 40.586 -99.200 -91.000 PHE 48 1.000 -56.916 -20.077 37.225 -99.200 -91.000 TYR 65 0.840 -65.744 -1.244 52.952 -99.200 -91.000 PHE 72 1.000 -64.219 -2.205 57.156 -99.200 -91.000 TRP 88 1.040 -58.731 -1.639 33.817 -99.200 -91.000 TRP6 88 1.020 -59.635 0.464 33.240 -99.200 -91.000 HIS 93 0.900 -72.991 -5.421 37.380 -99.200 -91.000 HIS 98 0.900 -80.122 -1.395 40.879 -99.200 -91.000 PHE 100 1.000 -75.094 -9.264 46.392 -99.200 -91.000 HIS 113 0.900 -58.764 3.023 49.372 -99.200 -91.000 PHE 142 1.000 -77.735 13.816 32.797 -99.200 -91.000 TRP 155 1.040 -63.269 12.587 34.694 -99.200 -91.000 TRP6 155 1.020 -65.235 11.270 34.733 -99.200 -91.000 TYR 162 0.840 -77.739 3.341 30.241 -99.200 -91.000 TRP 166 1.040 -83.748 1.142 30.623 -99.200 -91.000 TRP6 166 1.020 -84.643 0.528 28.524 -99.200 -91.000 HIS 183 0.900 -73.509 4.324 25.906 -99.200 -91.000 TRP 189 1.040 -74.024 15.452 34.294 -99.200 -91.000 TRP6 189 1.020 -71.996 15.073 35.448 -99.200 -91.000 TYR 206 0.840 -76.113 -1.502 25.801 -99.200 -91.000 PHE 227 1.000 -70.489 -3.641 22.765 -99.200 -91.000 PHE 238 1.000 -64.813 -10.973 26.123 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vomC1 SER 3 HA 0.04 -0.03 0.19 -0.75 4.49 3.94 2vomC1 SER 3 HB2 0.03 -0.00 0.01 -0.04 3.95 3.95 2vomC1 SER 3 HB3 0.02 -0.05 0.06 -0.04 3.93 3.91 2vomC1 ARG 4 H 0.06 0.13 0.10 -0.55 8.46 8.19 2vomC1 ARG 4 HA 0.07 0.09 0.71 -0.75 4.34 4.45 2vomC1 ARG 4 HB2 0.08 -0.06 0.02 -0.04 1.90 1.90 2vomC1 ARG 4 HB3 0.07 0.01 -0.05 -0.04 1.80 1.79 2vomC1 ARG 4 HG2 0.05 0.02 -0.03 -0.04 1.67 1.66 2vomC1 ARG 4 HG3 0.04 -0.01 -0.02 -0.04 1.67 1.64 2vomC1 ARG 4 HD2 0.05 -0.08 -0.42 -0.04 3.22 2.72 2vomC1 ARG 4 HD3 0.03 0.09 -0.37 -0.04 3.22 2.93 2vomC1 LYS 5 H 0.10 0.10 0.13 -0.55 8.42 8.20 2vomC1 LYS 5 HA 0.12 0.06 0.47 -0.75 4.32 4.22 2vomC1 LYS 5 HB2 0.11 -0.04 0.09 -0.04 1.87 1.99 2vomC1 LYS 5 HB3 0.15 -0.05 0.09 -0.04 1.79 1.94 2vomC1 LYS 5 HG2 0.14 0.13 -0.28 -0.04 1.46 1.41 2vomC1 LYS 5 HG3 0.11 0.06 -0.17 -0.04 1.46 1.41 2vomC1 LYS 5 HD2 0.15 -0.06 -0.10 -0.04 1.69 1.65 2vomC1 LYS 5 HD3 0.10 0.07 -0.28 -0.04 1.68 1.53 2vomC1 LYS 5 HE2 0.10 -0.03 -0.01 -0.04 2.99 3.00 2vomC1 LYS 5 HE3 0.10 -0.04 -0.04 -0.04 2.99 2.97 2vomC1 PHE 6 H 0.25 0.24 0.34 -0.55 8.34 8.62 2vomC1 PHE 6 HA 0.04 0.22 0.51 -0.75 4.62 4.63 2vomC1 PHE 6 HB2 0.02 0.02 0.21 -0.04 3.15 3.36 2vomC1 PHE 6 HB3 0.02 -0.06 0.19 -0.04 3.06 3.17 2vomC1 PHE 6 HD2 -0.01 0.08 -0.08 -0.04 7.28 7.24 2vomC1 PHE 6 HE2 -0.03 0.07 -0.14 -0.04 7.38 7.23 2vomC1 PHE 6 HZ 0.12 -0.09 -0.13 -0.04 7.32 7.19 2vomC1 PHE 7 H -0.35 0.62 0.48 -0.55 8.34 8.53 2vomC1 PHE 7 HA -0.17 0.27 1.11 -0.75 4.62 5.08 2vomC1 PHE 7 HB2 -0.11 0.16 -0.05 -0.04 3.15 3.11 2vomC1 PHE 7 HB3 -0.21 -0.13 0.05 -0.04 3.06 2.73 2vomC1 PHE 7 HD2 -0.16 -0.01 -0.26 -0.04 7.28 6.81 2vomC1 PHE 7 HE2 -0.60 -0.05 -0.22 -0.04 7.38 6.47 2vomC1 PHE 7 HZ -1.29 -0.07 -0.26 -0.04 7.32 5.67 2vomC1 VAL 8 H -0.53 0.77 0.28 -0.55 8.24 8.22 2vomC1 VAL 8 HA -0.08 0.08 1.13 -0.75 4.13 4.51 2vomC1 VAL 8 HB -0.15 0.04 0.08 -0.04 2.12 2.05 2vomC1 VAL 8 HG13 -0.00 -0.04 -0.26 -0.04 0.97 0.62 2vomC1 VAL 8 HG23 -0.11 -0.00 -0.24 -0.04 0.95 0.56 2vomC1 GLY 9 H 0.07 0.78 0.35 -0.55 8.43 9.08 2vomC1 GLY 9 HA2 -0.17 0.33 1.04 -0.51 4.01 4.71 2vomC1 GLY 9 HA3 -0.03 -0.05 0.28 -0.51 4.01 3.70 2vomC1 GLY 10 H -0.08 0.88 0.41 -0.55 8.43 9.10 2vomC1 GLY 10 HA2 0.02 0.08 0.93 -0.51 4.01 4.52 2vomC1 GLY 10 HA3 -0.33 0.04 0.33 -0.51 4.01 3.55 2vomC1 ASN 11 H 0.03 0.79 0.19 -0.55 8.53 8.99 2vomC1 ASN 11 HA -0.12 0.12 0.82 -0.75 4.76 4.82 2vomC1 ASN 11 HB2 0.01 -0.00 -0.05 -0.04 2.88 2.80 2vomC1 ASN 11 HB3 0.04 0.08 0.12 -0.04 2.79 2.99 2vomC1 ASN 11 HD21 -0.44 -0.07 -0.03 -0.04 7.03 6.45 2vomC1 ASN 11 HD22 -0.02 0.02 -0.06 -0.04 7.74 7.64 2vomC1 TRP 12 H -0.07 0.60 0.20 -0.55 7.97 8.15 2vomC1 TRP 12 HA -0.08 0.04 0.30 -0.75 4.62 4.13 2vomC1 TRP 12 HB2 -0.02 0.09 0.11 -0.04 3.23 3.37 2vomC1 TRP 12 HB3 -0.04 -0.04 0.05 -0.04 3.23 3.16 2vomC1 TRP 12 HD1 -0.19 -0.11 -0.56 -0.04 7.22 6.32 2vomC1 TRP 12 HE1 -0.36 0.05 -0.10 -0.04 10.20 9.75 2vomC1 TRP 12 HE3 0.02 -0.03 0.01 -0.04 7.59 7.55 2vomC1 TRP 12 HZ2 -0.09 0.05 -0.09 -0.04 7.44 7.26 2vomC1 TRP 12 HZ3 0.04 -0.04 -0.06 -0.04 7.13 7.04 2vomC1 TRP 12 HH2 -0.02 0.05 -0.07 -0.04 7.19 7.11 2vomC1 LYS 13 H 0.06 0.04 -0.38 -0.55 8.42 7.58 2vomC1 LYS 13 HA -0.02 -0.00 0.19 -0.75 4.32 3.74 2vomC1 LYS 13 HB2 0.04 0.18 -0.17 -0.04 1.87 1.88 2vomC1 LYS 13 HB3 0.00 -0.14 0.12 -0.04 1.79 1.73 2vomC1 LYS 13 HG2 -0.10 -0.04 -0.07 -0.04 1.46 1.21 2vomC1 LYS 13 HG3 0.02 0.26 -0.32 -0.04 1.46 1.38 2vomC1 LYS 13 HD2 0.02 -0.01 -0.09 -0.04 1.69 1.56 2vomC1 LYS 13 HD3 -0.01 -0.03 -0.04 -0.04 1.68 1.56 2vomC1 LYS 13 HE2 -0.05 -0.02 -0.04 -0.04 2.99 2.83 2vomC1 LYS 13 HE3 0.04 0.05 -0.02 -0.04 2.99 3.01 2vomC1 MET 14 H 0.03 0.10 0.07 -0.55 8.47 8.13 2vomC1 MET 14 HA 0.06 0.12 0.75 -0.75 4.52 4.70 2vomC1 MET 14 HB2 0.02 -0.04 0.09 -0.04 2.15 2.18 2vomC1 MET 14 HB3 0.04 0.00 0.24 -0.04 2.03 2.26 2vomC1 MET 14 HG2 0.04 0.03 0.02 -0.04 2.63 2.67 2vomC1 MET 14 HG3 0.02 -0.03 0.04 -0.04 2.56 2.55 2vomC1 MET 14 HE3 0.03 0.00 0.05 -0.04 2.10 2.15 2vomC1 ASN 15 H 0.12 0.50 -0.24 -0.55 8.53 8.36 2vomC1 ASN 15 HA 0.03 0.10 0.93 -0.75 4.76 5.07 2vomC1 ASN 15 HB2 0.03 0.30 0.02 -0.04 2.88 3.19 2vomC1 ASN 15 HB3 -0.04 -0.09 -0.02 -0.04 2.79 2.60 2vomC1 ASN 15 HD21 0.02 -0.12 -0.14 -0.04 7.03 6.74 2vomC1 ASN 15 HD22 0.05 0.53 -0.11 -0.04 7.74 8.16 2vomC1 GLY 16 H -0.02 0.08 0.11 -0.55 8.43 8.05 2vomC1 GLY 16 HA2 -0.10 -0.05 0.38 -0.51 4.01 3.73 2vomC1 GLY 16 HA3 -0.13 0.19 0.54 -0.51 4.01 4.09 2vomC1 ARG 17 H -0.18 0.11 0.25 -0.55 8.46 8.09 2vomC1 ARG 17 HA -0.15 0.26 0.70 -0.75 4.34 4.39 2vomC1 ARG 17 HB2 -0.10 -0.15 0.05 -0.04 1.90 1.66 2vomC1 ARG 17 HB3 -0.07 0.01 0.16 -0.04 1.80 1.86 2vomC1 ARG 17 HG2 -0.03 -0.12 -0.51 -0.04 1.67 0.98 2vomC1 ARG 17 HG3 -0.03 0.04 -0.05 -0.04 1.67 1.59 2vomC1 ARG 17 HD2 0.04 -0.02 0.03 -0.04 3.22 3.23 2vomC1 ARG 17 HD3 0.10 0.22 0.06 -0.04 3.22 3.57 2vomC1 LYS 18 H -0.34 0.23 0.14 -0.55 8.42 7.91 2vomC1 LYS 18 HA -0.77 0.12 0.38 -0.75 4.32 3.30 2vomC1 LYS 18 HB2 -0.28 -0.03 0.14 -0.04 1.87 1.66 2vomC1 LYS 18 HB3 -0.47 0.10 0.01 -0.04 1.79 1.39 2vomC1 LYS 18 HG2 -1.65 0.05 0.04 -0.04 1.46 -0.14 2vomC1 LYS 18 HG3 -0.35 -0.04 0.09 -0.04 1.46 1.12 2vomC1 LYS 18 HD2 -0.18 -0.01 0.03 -0.04 1.69 1.49 2vomC1 LYS 18 HD3 -0.37 0.06 0.02 -0.04 1.68 1.34 2vomC1 LYS 18 HE2 -0.16 0.02 0.02 -0.04 2.99 2.83 2vomC1 LYS 18 HE3 -0.03 -0.02 0.02 -0.04 2.99 2.93 2vomC1 GLN 19 H -0.13 0.06 -0.15 -0.55 8.47 7.70 2vomC1 GLN 19 HA -0.02 0.17 0.42 -0.75 4.36 4.17 2vomC1 GLN 19 HB2 -0.05 0.02 0.10 -0.04 2.15 2.18 2vomC1 GLN 19 HB3 -0.06 -0.07 0.08 -0.04 2.02 1.93 2vomC1 GLN 19 HG2 -0.04 0.01 -0.10 -0.04 2.40 2.23 2vomC1 GLN 19 HG3 -0.02 0.04 0.03 -0.04 2.39 2.40 2vomC1 GLN 19 HE21 -0.01 0.02 -0.00 -0.04 6.97 6.94 2vomC1 GLN 19 HE22 -0.01 0.02 -0.00 -0.04 7.69 7.66 2vomC1 SER 20 H -0.11 0.01 -0.09 -0.55 8.46 7.71 2vomC1 SER 20 HA -0.09 0.15 0.52 -0.75 4.49 4.32 2vomC1 SER 20 HB2 -0.14 0.10 0.07 -0.04 3.95 3.94 2vomC1 SER 20 HB3 -0.10 0.01 0.11 -0.04 3.93 3.92 2vomC1 LEU 21 H -0.18 0.62 0.01 -0.55 8.37 8.26 2vomC1 LEU 21 HA -0.40 0.09 0.51 -0.75 4.35 3.79 2vomC1 LEU 21 HB2 -0.23 0.19 0.06 -0.04 1.64 1.62 2vomC1 LEU 21 HB3 0.09 0.05 -0.09 -0.04 1.64 1.64 2vomC1 LEU 21 HG -0.37 0.04 -0.01 -0.04 1.64 1.26 2vomC1 LEU 21 HD13 -0.41 -0.02 -0.02 -0.04 0.93 0.43 2vomC1 LEU 21 HD23 -0.22 0.01 -0.16 -0.04 0.89 0.48 2vomC1 GLY 22 H 0.07 0.61 -0.11 -0.55 8.43 8.45 2vomC1 GLY 22 HA2 0.07 0.06 0.38 -0.51 4.01 4.01 2vomC1 GLY 22 HA3 0.17 0.11 0.32 -0.51 4.01 4.10 2vomC1 GLU 23 H -0.04 0.25 -0.44 -0.55 8.60 7.83 2vomC1 GLU 23 HA -0.02 0.06 0.47 -0.75 4.29 4.04 2vomC1 GLU 23 HB2 -0.03 0.03 0.14 -0.04 2.09 2.19 2vomC1 GLU 23 HB3 -0.07 0.10 0.20 -0.04 1.99 2.18 2vomC1 GLU 23 HG2 -0.05 0.01 -0.19 -0.04 2.34 2.07 2vomC1 GLU 23 HG3 -0.03 -0.02 0.03 -0.04 2.34 2.28 2vomC1 LEU 24 H -0.14 0.44 -0.12 -0.55 8.37 8.01 2vomC1 LEU 24 HA -0.09 -0.01 0.36 -0.75 4.35 3.85 2vomC1 LEU 24 HB2 -0.30 0.03 0.14 -0.04 1.64 1.46 2vomC1 LEU 24 HB3 -0.39 0.10 0.22 -0.04 1.64 1.53 2vomC1 LEU 24 HG -0.20 -0.00 -0.23 -0.04 1.64 1.16 2vomC1 LEU 24 HD13 -0.12 0.02 -0.17 -0.04 0.93 0.62 2vomC1 LEU 24 HD23 -1.02 0.04 0.02 -0.04 0.89 -0.12 2vomC1 ILE 25 H -0.05 0.63 -0.18 -0.55 8.25 8.10 2vomC1 ILE 25 HA 0.10 -0.00 0.35 -0.75 4.18 3.87 2vomC1 ILE 25 HB 0.00 0.09 0.11 -0.04 1.89 2.05 2vomC1 ILE 25 HG12 0.29 -0.01 -0.03 -0.04 1.49 1.70 2vomC1 ILE 25 HG13 0.15 0.05 0.03 -0.04 1.21 1.39 2vomC1 ILE 25 HG23 0.00 -0.02 -0.30 -0.04 0.93 0.56 2vomC1 ILE 25 HD13 0.12 -0.02 -0.10 -0.04 0.88 0.84 2vomC1 GLY 26 H -0.01 0.42 -0.31 -0.55 8.43 7.99 2vomC1 GLY 26 HA2 0.01 0.05 0.40 -0.51 4.01 3.95 2vomC1 GLY 26 HA3 0.00 0.03 0.33 -0.51 4.01 3.86 2vomC1 THR 27 H 0.00 0.45 -0.25 -0.55 8.28 7.93 2vomC1 THR 27 HA 0.02 -0.00 0.41 -0.75 4.39 4.06 2vomC1 THR 27 HB 0.02 0.24 0.14 -0.04 4.32 4.69 2vomC1 THR 27 HG23 0.03 -0.04 -0.07 -0.04 1.22 1.10 2vomC1 LEU 28 H 0.06 0.43 -0.14 -0.55 8.37 8.17 2vomC1 LEU 28 HA 0.10 -0.01 0.43 -0.75 4.35 4.10 2vomC1 LEU 28 HB2 0.12 0.10 0.10 -0.04 1.64 1.92 2vomC1 LEU 28 HB3 0.16 -0.02 -0.02 -0.04 1.64 1.72 2vomC1 LEU 28 HG 0.14 0.24 -0.03 -0.04 1.64 1.95 2vomC1 LEU 28 HD13 0.30 -0.01 -0.11 -0.04 0.93 1.07 2vomC1 LEU 28 HD23 0.33 -0.03 -0.15 -0.04 0.89 1.00 2vomC1 ASN 29 H 0.04 0.61 -0.07 -0.55 8.53 8.56 2vomC1 ASN 29 HA 0.03 0.00 0.50 -0.75 4.76 4.54 2vomC1 ASN 29 HB2 0.02 0.08 0.16 -0.04 2.88 3.09 2vomC1 ASN 29 HB3 0.01 -0.06 0.09 -0.04 2.79 2.79 2vomC1 ASN 29 HD21 -0.01 0.51 0.18 -0.04 7.03 7.67 2vomC1 ASN 29 HD22 0.00 -0.10 0.01 -0.04 7.74 7.61 2vomC1 ALA 30 H 0.03 0.28 -0.39 -0.55 8.40 7.76 2vomC1 ALA 30 HA 0.01 -0.00 0.46 -0.75 4.34 4.06 2vomC1 ALA 30 HB3 0.01 -0.00 0.11 -0.04 1.41 1.49 2vomC1 ALA 31 H 0.03 0.24 -0.28 -0.55 8.40 7.85 2vomC1 ALA 31 HA 0.01 -0.01 0.54 -0.75 4.34 4.13 2vomC1 ALA 31 HB3 0.02 0.00 0.04 -0.04 1.41 1.43 2vomC1 LYS 32 H 0.01 0.08 0.12 -0.55 8.42 8.07 2vomC1 LYS 32 HA 0.01 0.19 0.81 -0.75 4.32 4.58 2vomC1 LYS 32 HB2 0.01 0.03 0.02 -0.04 1.87 1.89 2vomC1 LYS 32 HB3 0.01 -0.06 0.13 -0.04 1.79 1.82 2vomC1 LYS 32 HG2 0.01 0.00 -0.51 -0.04 1.46 0.92 2vomC1 LYS 32 HG3 0.01 0.03 -0.05 -0.04 1.46 1.41 2vomC1 LYS 32 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.63 2vomC1 LYS 32 HD3 0.00 -0.03 -0.05 -0.04 1.68 1.57 2vomC1 LYS 32 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.89 2vomC1 LYS 32 HE3 0.01 -0.04 -0.10 -0.04 2.99 2.82 2vomC1 VAL 33 H 0.01 0.19 0.07 -0.55 8.24 7.97 2vomC1 VAL 33 HA 0.01 0.14 0.54 -0.75 4.13 4.07 2vomC1 VAL 33 HB 0.01 0.01 -0.03 -0.04 2.12 2.07 2vomC1 VAL 33 HG13 0.02 -0.01 0.09 -0.04 0.97 1.03 2vomC1 VAL 33 HG23 0.01 0.00 -0.25 -0.04 0.95 0.67 2vomC1 PRO 34 HA 0.01 -0.02 0.38 -0.51 4.44 4.31 2vomC1 PRO 34 HB2 0.02 0.03 0.13 -0.04 2.28 2.42 2vomC1 PRO 34 HB3 0.00 -0.01 0.07 -0.04 2.02 2.04 2vomC1 PRO 34 HG2 0.00 0.03 0.03 -0.04 2.03 2.05 2vomC1 PRO 34 HG3 0.00 0.02 0.04 -0.04 2.03 2.06 2vomC1 PRO 34 HD2 0.02 0.11 0.07 -0.04 3.68 3.84 2vomC1 PRO 34 HD3 0.00 0.36 0.29 -0.04 3.65 4.27 2vomC1 ALA 35 H 0.02 0.18 0.33 -0.55 8.40 8.39 2vomC1 ALA 35 HA 0.03 0.11 0.40 -0.75 4.34 4.13 2vomC1 ALA 35 HB3 0.02 -0.02 0.10 -0.04 1.41 1.47 2vomC1 ASP 36 H 0.03 -0.05 -0.34 -0.55 8.40 7.49 2vomC1 ASP 36 HA 0.06 0.02 0.39 -0.75 4.63 4.34 2vomC1 ASP 36 HB2 0.05 -0.00 0.18 -0.04 2.71 2.89 2vomC1 ASP 36 HB3 0.03 -0.07 0.09 -0.04 2.70 2.71 2vomC1 THR 37 H 0.06 0.39 -0.85 -0.55 8.28 7.34 2vomC1 THR 37 HA 0.16 0.22 1.00 -0.75 4.39 5.01 2vomC1 THR 37 HB 0.07 -0.07 -0.09 -0.04 4.32 4.19 2vomC1 THR 37 HG23 0.14 -0.00 -0.19 -0.04 1.22 1.13 2vomC1 GLU 38 H 0.01 0.80 0.29 -0.55 8.60 9.16 2vomC1 GLU 38 HA -0.01 0.16 0.85 -0.75 4.29 4.53 2vomC1 GLU 38 HB2 0.11 0.02 -0.04 -0.04 2.09 2.14 2vomC1 GLU 38 HB3 0.04 0.02 0.14 -0.04 1.99 2.15 2vomC1 GLU 38 HG2 -0.26 -0.11 -0.26 -0.04 2.34 1.67 2vomC1 GLU 38 HG3 0.06 0.06 -0.04 -0.04 2.34 2.38 2vomC1 VAL 39 H -0.08 0.29 0.18 -0.55 8.24 8.08 2vomC1 VAL 39 HA -0.26 0.27 1.01 -0.75 4.13 4.39 2vomC1 VAL 39 HB -0.02 0.03 0.08 -0.04 2.12 2.17 2vomC1 VAL 39 HG13 0.09 -0.01 -0.13 -0.04 0.97 0.88 2vomC1 VAL 39 HG23 -0.05 0.01 -0.17 -0.04 0.95 0.70 2vomC1 VAL 40 H -0.24 0.59 0.36 -0.55 8.24 8.40 2vomC1 VAL 40 HA -0.16 0.32 0.89 -0.75 4.13 4.43 2vomC1 VAL 40 HB -0.50 -0.12 -0.09 -0.04 2.12 1.37 2vomC1 VAL 40 HG13 -0.28 -0.02 -0.44 -0.04 0.97 0.18 2vomC1 VAL 40 HG23 -0.76 0.02 -0.43 -0.04 0.95 -0.25 2vomC1 CYS 41 H -0.17 0.77 0.29 -0.55 8.50 8.85 2vomC1 CYS 41 HA -0.39 0.09 1.06 -0.75 4.58 4.59 2vomC1 CYS 41 HB2 -0.33 0.09 0.11 -0.04 2.97 2.79 2vomC1 CYS 41 HB3 -1.09 -0.04 -0.02 -0.04 2.97 1.78 2vomC1 ALA 42 H -0.69 0.78 0.29 -0.55 8.40 8.23 2vomC1 ALA 42 HA -0.31 0.47 1.01 -0.75 4.34 4.75 2vomC1 ALA 42 HB3 -0.18 -0.07 -0.06 -0.04 1.41 1.07 2vomC1 PRO 43 HA 0.10 0.09 0.54 -0.51 4.44 4.65 2vomC1 PRO 43 HB2 0.16 0.01 -0.27 -0.04 2.28 2.14 2vomC1 PRO 43 HB3 0.35 -0.01 0.01 -0.04 2.02 2.33 2vomC1 PRO 43 HG2 -0.12 0.08 -0.05 -0.04 2.03 1.90 2vomC1 PRO 43 HG3 -0.84 0.03 -0.10 -0.04 2.03 1.08 2vomC1 PRO 43 HD2 -0.18 0.11 0.15 -0.04 3.68 3.71 2vomC1 PRO 43 HD3 -0.44 0.35 0.07 -0.04 3.65 3.59 2vomC1 PRO 44 HA 0.07 0.06 0.44 -0.51 4.44 4.49 2vomC1 PRO 44 HB2 0.21 -0.13 -0.00 -0.04 2.28 2.32 2vomC1 PRO 44 HB3 0.10 -0.00 0.09 -0.04 2.02 2.17 2vomC1 PRO 44 HG2 0.37 0.17 0.05 -0.04 2.03 2.57 2vomC1 PRO 44 HG3 0.22 0.26 0.21 -0.04 2.03 2.68 2vomC1 PRO 44 HD2 0.58 0.02 0.15 -0.04 3.68 4.39 2vomC1 PRO 44 HD3 0.57 0.16 0.20 -0.04 3.65 4.53 2vomC1 THR 45 H -0.02 0.15 0.16 -0.55 8.28 8.01 2vomC1 THR 45 HA -0.01 0.12 0.33 -0.75 4.39 4.07 2vomC1 THR 45 HB -0.06 -0.01 0.07 -0.04 4.32 4.28 2vomC1 THR 45 HG23 -0.03 0.02 -0.05 -0.04 1.22 1.12 2vomC1 ALA 46 H -0.16 0.08 -0.27 -0.55 8.40 7.50 2vomC1 ALA 46 HA -0.14 0.10 0.41 -0.75 4.34 3.96 2vomC1 ALA 46 HB3 -0.44 0.01 0.03 -0.04 1.41 0.97 2vomC1 TYR 47 H 0.01 0.66 -0.48 -0.55 8.29 7.93 2vomC1 TYR 47 HA 0.14 0.14 0.95 -0.75 4.56 5.03 2vomC1 TYR 47 HB2 0.20 0.15 -0.01 -0.04 3.06 3.35 2vomC1 TYR 47 HB3 0.34 -0.06 0.09 -0.04 2.98 3.31 2vomC1 TYR 47 HD2 -0.00 0.07 -0.07 -0.04 7.15 7.11 2vomC1 TYR 47 HE2 -0.10 0.10 -0.07 -0.04 6.85 6.74 2vomC1 ILE 48 H 0.08 0.41 -0.16 -0.55 8.25 8.03 2vomC1 ILE 48 HA 0.05 0.10 0.33 -0.75 4.18 3.91 2vomC1 ILE 48 HB 0.03 -0.01 0.12 -0.04 1.89 1.99 2vomC1 ILE 48 HG12 -0.01 0.09 -0.05 -0.04 1.49 1.48 2vomC1 ILE 48 HG13 0.02 -0.00 -0.02 -0.04 1.21 1.16 2vomC1 ILE 48 HG23 0.02 0.03 -0.18 -0.04 0.93 0.75 2vomC1 ILE 48 HD13 -0.00 -0.02 0.07 -0.04 0.88 0.88 2vomC1 ASP 49 H 0.09 0.10 -0.13 -0.55 8.40 7.91 2vomC1 ASP 49 HA 0.06 0.27 0.43 -0.75 4.63 4.64 2vomC1 ASP 49 HB2 0.06 0.00 0.11 -0.04 2.71 2.84 2vomC1 ASP 49 HB3 0.12 -0.08 0.08 -0.04 2.70 2.77 2vomC1 PHE 50 H 0.31 0.03 -0.23 -0.55 8.34 7.90 2vomC1 PHE 50 HA 0.08 0.05 0.34 -0.75 4.62 4.33 2vomC1 PHE 50 HB2 0.17 -0.02 0.10 -0.04 3.15 3.37 2vomC1 PHE 50 HB3 0.24 0.03 0.11 -0.04 3.06 3.39 2vomC1 PHE 50 HD2 0.06 0.04 -0.06 -0.04 7.28 7.28 2vomC1 PHE 50 HE2 -0.03 -0.02 -0.07 -0.04 7.38 7.22 2vomC1 PHE 50 HZ -0.04 0.06 0.04 -0.04 7.32 7.35 2vomC1 ALA 51 H 0.24 0.67 -0.22 -0.55 8.40 8.55 2vomC1 ALA 51 HA -0.07 -0.05 0.38 -0.75 4.34 3.85 2vomC1 ALA 51 HB3 0.10 0.01 0.06 -0.04 1.41 1.54 2vomC1 ARG 52 H 0.02 0.54 -0.10 -0.55 8.46 8.36 2vomC1 ARG 52 HA -0.01 0.05 0.37 -0.75 4.34 4.00 2vomC1 ARG 52 HB2 0.01 -0.08 0.06 -0.04 1.90 1.84 2vomC1 ARG 52 HB3 0.01 0.08 0.19 -0.04 1.80 2.05 2vomC1 ARG 52 HG2 0.01 0.08 0.13 -0.04 1.67 1.85 2vomC1 ARG 52 HG3 0.00 -0.05 -0.12 -0.04 1.67 1.46 2vomC1 ARG 52 HD2 0.01 -0.12 -0.02 -0.04 3.22 3.05 2vomC1 ARG 52 HD3 0.01 0.06 0.08 -0.04 3.22 3.34 2vomC1 GLN 53 H -0.04 0.37 -0.23 -0.55 8.47 8.01 2vomC1 GLN 53 HA -0.03 0.07 0.45 -0.75 4.36 4.09 2vomC1 GLN 53 HB2 -0.09 0.04 0.11 -0.04 2.15 2.17 2vomC1 GLN 53 HB3 -0.03 -0.09 0.03 -0.04 2.02 1.88 2vomC1 GLN 53 HG2 0.01 -0.01 0.01 -0.04 2.40 2.37 2vomC1 GLN 53 HG3 0.02 0.35 0.06 -0.04 2.39 2.79 2vomC1 GLN 53 HE21 0.06 -0.09 -0.04 -0.04 6.97 6.86 2vomC1 GLN 53 HE22 0.04 0.05 -0.04 -0.04 7.69 7.70 2vomC1 LYS 54 H -0.22 0.32 -0.18 -0.55 8.42 7.79 2vomC1 LYS 54 HA -0.12 0.07 0.61 -0.75 4.32 4.12 2vomC1 LYS 54 HB2 -0.32 0.03 0.07 -0.04 1.87 1.61 2vomC1 LYS 54 HB3 -0.19 -0.09 0.03 -0.04 1.79 1.51 2vomC1 LYS 54 HG2 -0.81 0.23 0.06 -0.04 1.46 0.89 2vomC1 LYS 54 HG3 -1.00 -0.16 -0.01 -0.04 1.46 0.26 2vomC1 LYS 54 HD2 -0.14 -0.02 0.01 -0.04 1.69 1.50 2vomC1 LYS 54 HD3 -0.16 0.08 -0.14 -0.04 1.68 1.43 2vomC1 LYS 54 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.91 2vomC1 LYS 54 HE3 -0.09 -0.02 -0.02 -0.04 2.99 2.82 2vomC1 LEU 55 H -0.06 0.51 -0.10 -0.55 8.37 8.18 2vomC1 LEU 55 HA 0.01 -0.07 0.56 -0.75 4.35 4.09 2vomC1 LEU 55 HB2 -0.00 0.30 0.12 -0.04 1.64 2.02 2vomC1 LEU 55 HB3 0.01 0.19 -0.09 -0.04 1.64 1.70 2vomC1 LEU 55 HG 0.05 0.03 -0.07 -0.04 1.64 1.61 2vomC1 LEU 55 HD13 0.11 -0.05 -0.01 -0.04 0.93 0.94 2vomC1 LEU 55 HD23 0.02 -0.03 -0.14 -0.04 0.89 0.70 2vomC1 ASP 56 H 0.02 0.03 0.17 -0.55 8.40 8.07 2vomC1 ASP 56 HA 0.01 0.11 0.44 -0.75 4.63 4.43 2vomC1 ASP 56 HB2 0.02 0.04 0.20 -0.04 2.71 2.93 2vomC1 ASP 56 HB3 0.02 -0.06 0.11 -0.04 2.70 2.74 2vomC1 PRO 57 HA 0.02 0.21 0.41 -0.51 4.44 4.57 2vomC1 PRO 57 HB2 0.02 -0.00 0.03 -0.04 2.28 2.28 2vomC1 PRO 57 HB3 0.01 0.05 0.15 -0.04 2.02 2.19 2vomC1 PRO 57 HG2 0.02 -0.03 0.09 -0.04 2.03 2.06 2vomC1 PRO 57 HG3 0.01 0.01 0.10 -0.04 2.03 2.10 2vomC1 PRO 57 HD2 0.01 0.02 0.27 -0.04 3.68 3.94 2vomC1 PRO 57 HD3 0.01 0.20 0.23 -0.04 3.65 4.04 2vomC1 LYS 58 H 0.02 0.02 -0.40 -0.55 8.42 7.51 2vomC1 LYS 58 HA 0.03 0.05 0.38 -0.75 4.32 4.02 2vomC1 LYS 58 HB2 0.03 0.01 0.09 -0.04 1.87 1.96 2vomC1 LYS 58 HB3 0.02 -0.05 0.09 -0.04 1.79 1.81 2vomC1 LYS 58 HG2 0.02 -0.09 -0.06 -0.04 1.46 1.30 2vomC1 LYS 58 HG3 0.03 0.04 -0.22 -0.04 1.46 1.27 2vomC1 LYS 58 HD2 0.02 -0.08 0.04 -0.04 1.69 1.63 2vomC1 LYS 58 HD3 0.02 -0.05 0.05 -0.04 1.68 1.66 2vomC1 LYS 58 HE2 0.02 -0.10 0.08 -0.04 2.99 2.95 2vomC1 LYS 58 HE3 0.03 0.07 0.03 -0.04 2.99 3.08 2vomC1 ILE 59 H 0.03 0.51 -0.36 -0.55 8.25 7.88 2vomC1 ILE 59 HA 0.02 0.15 0.91 -0.75 4.18 4.51 2vomC1 ILE 59 HB 0.04 0.05 0.03 -0.04 1.89 1.97 2vomC1 ILE 59 HG12 0.04 -0.01 -0.12 -0.04 1.49 1.36 2vomC1 ILE 59 HG13 0.04 -0.08 -0.23 -0.04 1.21 0.89 2vomC1 ILE 59 HG23 0.03 -0.00 -0.25 -0.04 0.93 0.68 2vomC1 ILE 59 HD13 0.09 -0.00 -0.14 -0.04 0.88 0.78 2vomC1 ALA 60 H 0.01 0.49 0.31 -0.55 8.40 8.67 2vomC1 ALA 60 HA 0.08 0.21 0.67 -0.75 4.34 4.55 2vomC1 ALA 60 HB3 0.24 -0.02 0.07 -0.04 1.41 1.66 2vomC1 VAL 61 H 0.10 0.18 0.28 -0.55 8.24 8.25 2vomC1 VAL 61 HA -0.10 0.28 1.07 -0.75 4.13 4.63 2vomC1 VAL 61 HB 0.01 -0.01 0.09 -0.04 2.12 2.17 2vomC1 VAL 61 HG13 -0.07 0.01 -0.06 -0.04 0.97 0.80 2vomC1 VAL 61 HG23 -0.04 0.03 -0.19 -0.04 0.95 0.70 2vomC1 ALA 62 H -0.13 0.78 0.37 -0.55 8.40 8.88 2vomC1 ALA 62 HA 0.13 0.25 0.95 -0.75 4.34 4.92 2vomC1 ALA 62 HB3 0.04 -0.03 -0.33 -0.04 1.41 1.05 2vomC1 ALA 63 H 0.05 0.60 0.33 -0.55 8.40 8.84 2vomC1 ALA 63 HA -0.02 0.13 0.73 -0.75 4.34 4.43 2vomC1 ALA 63 HB3 0.01 0.01 0.16 -0.04 1.41 1.54 2vomC1 GLN 64 H -0.03 0.16 0.16 -0.55 8.47 8.22 2vomC1 GLN 64 HA -0.03 0.11 0.61 -0.75 4.36 4.30 2vomC1 GLN 64 HB2 -0.05 -0.04 0.07 -0.04 2.15 2.09 2vomC1 GLN 64 HB3 -0.07 -0.08 0.10 -0.04 2.02 1.94 2vomC1 GLN 64 HG2 -0.08 -0.05 -0.06 -0.04 2.40 2.17 2vomC1 GLN 64 HG3 -0.07 0.20 -0.17 -0.04 2.39 2.31 2vomC1 GLN 64 HE21 0.07 0.41 -0.19 -0.04 6.97 7.22 2vomC1 GLN 64 HE22 -0.02 0.45 -0.24 -0.04 7.69 7.84 2vomC1 ASN 65 H -0.01 0.22 -0.14 -0.55 8.53 8.06 2vomC1 ASN 65 HA 0.01 0.23 0.43 -0.75 4.76 4.68 2vomC1 ASN 65 HB2 -0.02 0.20 0.02 -0.04 2.88 3.04 2vomC1 ASN 65 HB3 -0.04 -0.09 -0.17 -0.04 2.79 2.46 2vomC1 ASN 65 HD21 -0.00 0.02 -0.03 -0.04 7.03 6.97 2vomC1 ASN 65 HD22 -0.06 -0.03 -0.07 -0.04 7.74 7.54 2vomC1 CYS 66 H 0.02 0.35 0.23 -0.55 8.50 8.56 2vomC1 CYS 66 HA 0.04 0.07 0.43 -0.75 4.58 4.36 2vomC1 CYS 66 HB2 0.05 -0.03 0.04 -0.04 2.97 2.98 2vomC1 CYS 66 HB3 0.02 0.06 -0.19 -0.04 2.97 2.81 2vomC1 TYR 67 H 0.13 0.58 0.37 -0.55 8.29 8.82 2vomC1 TYR 67 HA -0.09 0.17 0.89 -0.75 4.56 4.78 2vomC1 TYR 67 HB2 -0.10 -0.03 0.01 -0.04 3.06 2.91 2vomC1 TYR 67 HB3 -0.13 0.03 -0.05 -0.04 2.98 2.79 2vomC1 TYR 67 HD2 -0.37 0.04 -0.03 -0.04 7.15 6.75 2vomC1 TYR 67 HE2 -0.95 0.03 -0.04 -0.04 6.85 5.84 2vomC1 LYS 68 H -1.53 0.09 0.09 -0.55 8.42 6.52 2vomC1 LYS 68 HA -0.20 0.26 0.65 -0.75 4.32 4.28 2vomC1 LYS 68 HB2 -0.33 0.08 0.01 -0.04 1.87 1.59 2vomC1 LYS 68 HB3 -0.43 -0.00 -0.08 -0.04 1.79 1.24 2vomC1 LYS 68 HG2 -1.51 -0.07 0.04 -0.04 1.46 -0.12 2vomC1 LYS 68 HG3 -0.61 0.03 -0.22 -0.04 1.46 0.61 2vomC1 LYS 68 HD2 -0.27 0.04 -0.02 -0.04 1.69 1.40 2vomC1 LYS 68 HD3 -0.36 -0.02 0.01 -0.04 1.68 1.27 2vomC1 LYS 68 HE2 -0.33 -0.02 -0.02 -0.04 2.99 2.58 2vomC1 LYS 68 HE3 -0.22 0.01 -0.05 -0.04 2.99 2.68 2vomC1 VAL 69 H -0.23 0.12 -0.20 -0.55 8.24 7.38 2vomC1 VAL 69 HA -0.72 0.25 0.82 -0.75 4.13 3.72 2vomC1 VAL 69 HB -0.04 -0.00 0.08 -0.04 2.12 2.11 2vomC1 VAL 69 HG13 -0.17 0.00 -0.15 -0.04 0.97 0.62 2vomC1 VAL 69 HG23 0.07 -0.04 -0.19 -0.04 0.95 0.76 2vomC1 THR 70 H -0.07 0.18 0.13 -0.55 8.28 7.98 2vomC1 THR 70 HA 0.24 0.01 0.43 -0.75 4.39 4.31 2vomC1 THR 70 HB 0.21 0.06 0.11 -0.04 4.32 4.67 2vomC1 THR 70 HG23 0.06 0.01 -0.03 -0.04 1.22 1.22 2vomC1 ASN 71 H 0.08 0.25 -0.04 -0.55 8.53 8.28 2vomC1 ASN 71 HA 0.10 0.13 0.54 -0.75 4.76 4.78 2vomC1 ASN 71 HB2 0.05 -0.03 -0.08 -0.04 2.88 2.79 2vomC1 ASN 71 HB3 0.05 -0.01 0.03 -0.04 2.79 2.82 2vomC1 ASN 71 HD21 0.04 0.05 -0.10 -0.04 7.03 6.97 2vomC1 ASN 71 HD22 0.04 -0.05 -0.16 -0.04 7.74 7.53 2vomC1 GLY 72 H 0.09 0.27 0.13 -0.55 8.43 8.37 2vomC1 GLY 72 HA2 0.03 0.07 0.25 -0.51 4.01 3.85 2vomC1 GLY 72 HA3 0.30 0.14 0.49 -0.51 4.01 4.43 2vomC1 ALA 73 H -0.48 0.21 0.05 -0.55 8.40 7.63 2vomC1 ALA 73 HA -0.23 0.11 0.61 -0.75 4.34 4.08 2vomC1 ALA 73 HB3 -0.31 0.02 0.16 -0.04 1.41 1.24 2vomC1 PHE 74 H -0.10 0.44 -0.22 -0.55 8.34 7.91 2vomC1 PHE 74 HA -0.14 0.20 0.73 -0.75 4.62 4.65 2vomC1 PHE 74 HB2 -0.19 -0.01 -0.07 -0.04 3.15 2.85 2vomC1 PHE 74 HB3 -0.45 0.03 -0.01 -0.04 3.06 2.59 2vomC1 PHE 74 HD2 -0.12 0.02 -0.23 -0.04 7.28 6.91 2vomC1 PHE 74 HE2 0.06 0.04 -0.07 -0.04 7.38 7.37 2vomC1 PHE 74 HZ 0.10 0.03 -0.06 -0.04 7.32 7.34 2vomC1 THR 75 H -0.07 0.15 -0.07 -0.55 8.28 7.74 2vomC1 THR 75 HA -0.03 0.02 0.42 -0.75 4.39 4.05 2vomC1 THR 75 HB -0.04 0.02 0.09 -0.04 4.32 4.35 2vomC1 THR 75 HG23 -0.03 0.01 -0.09 -0.04 1.22 1.08 2vomC1 GLY 76 H -0.03 0.13 0.20 -0.55 8.43 8.19 2vomC1 GLY 76 HA2 -0.04 -0.02 0.35 -0.51 4.01 3.79 2vomC1 GLY 76 HA3 -0.04 0.15 0.67 -0.51 4.01 4.28 2vomC1 GLU 77 H -0.03 0.47 -0.11 -0.55 8.60 8.38 2vomC1 GLU 77 HA -0.05 0.17 0.84 -0.75 4.29 4.50 2vomC1 GLU 77 HB2 -0.08 0.09 -0.02 -0.04 2.09 2.04 2vomC1 GLU 77 HB3 -0.08 -0.07 0.01 -0.04 1.99 1.81 2vomC1 GLU 77 HG2 -0.15 0.08 -0.31 -0.04 2.34 1.91 2vomC1 GLU 77 HG3 -0.60 -0.06 -0.10 -0.04 2.34 1.53 2vomC1 ILE 78 H 0.02 0.20 0.17 -0.55 8.25 8.09 2vomC1 ILE 78 HA 0.03 0.19 0.81 -0.75 4.18 4.46 2vomC1 ILE 78 HB 0.02 0.01 0.10 -0.04 1.89 1.97 2vomC1 ILE 78 HG12 0.00 -0.05 0.00 -0.04 1.49 1.40 2vomC1 ILE 78 HG13 0.02 -0.03 -0.17 -0.04 1.21 0.99 2vomC1 ILE 78 HG23 -0.01 0.02 -0.22 -0.04 0.93 0.68 2vomC1 ILE 78 HD13 0.00 0.03 -0.00 -0.04 0.88 0.87 2vomC1 SER 79 H 0.05 0.14 0.19 -0.55 8.46 8.30 2vomC1 SER 79 HA 0.11 0.21 0.96 -0.75 4.49 5.02 2vomC1 SER 79 HB2 0.18 0.03 0.15 -0.04 3.95 4.27 2vomC1 SER 79 HB3 0.12 0.09 -0.02 -0.04 3.93 4.09 2vomC1 PRO 80 HA -0.02 0.07 0.40 -0.51 4.44 4.37 2vomC1 PRO 80 HB2 -0.23 0.06 -0.01 -0.04 2.28 2.05 2vomC1 PRO 80 HB3 -0.13 0.12 0.05 -0.04 2.02 2.02 2vomC1 PRO 80 HG2 -0.15 0.09 -0.18 -0.04 2.03 1.75 2vomC1 PRO 80 HG3 -0.02 0.03 0.00 -0.04 2.03 2.00 2vomC1 PRO 80 HD2 0.24 0.10 0.05 -0.04 3.68 4.03 2vomC1 PRO 80 HD3 0.14 0.25 0.22 -0.04 3.65 4.23 2vomC1 GLY 81 H 0.02 0.11 -0.28 -0.55 8.43 7.73 2vomC1 GLY 81 HA2 -0.03 0.17 0.38 -0.51 4.01 4.03 2vomC1 GLY 81 HA3 0.01 0.06 0.29 -0.51 4.01 3.85 2vomC1 MET 82 H 0.02 0.15 -0.18 -0.55 8.47 7.91 2vomC1 MET 82 HA 0.01 0.09 0.47 -0.75 4.52 4.34 2vomC1 MET 82 HB2 0.02 0.06 0.14 -0.04 2.15 2.33 2vomC1 MET 82 HB3 0.01 0.02 0.06 -0.04 2.03 2.07 2vomC1 MET 82 HG2 0.02 0.06 0.07 -0.04 2.63 2.73 2vomC1 MET 82 HG3 0.04 -0.02 0.13 -0.04 2.56 2.66 2vomC1 MET 82 HE3 0.04 0.04 0.07 -0.04 2.10 2.21 2vomC1 ILE 83 H 0.00 0.35 -0.17 -0.55 8.25 7.88 2vomC1 ILE 83 HA 0.01 -0.03 0.41 -0.75 4.18 3.82 2vomC1 ILE 83 HB -0.01 0.15 0.14 -0.04 1.89 2.13 2vomC1 ILE 83 HG12 0.01 -0.07 0.01 -0.04 1.49 1.40 2vomC1 ILE 83 HG13 0.01 0.02 -0.03 -0.04 1.21 1.17 2vomC1 ILE 83 HG23 0.01 0.03 -0.16 -0.04 0.93 0.77 2vomC1 ILE 83 HD13 0.01 -0.00 -0.11 -0.04 0.88 0.74 2vomC1 LYS 84 H -0.02 0.63 -0.05 -0.55 8.42 8.42 2vomC1 LYS 84 HA -0.03 0.35 0.45 -0.75 4.32 4.34 2vomC1 LYS 84 HB2 -0.05 0.05 0.14 -0.04 1.87 1.97 2vomC1 LYS 84 HB3 -0.04 -0.03 -0.03 -0.04 1.79 1.65 2vomC1 LYS 84 HG2 -0.06 -0.00 0.03 -0.04 1.46 1.39 2vomC1 LYS 84 HG3 -0.07 -0.02 -0.05 -0.04 1.46 1.28 2vomC1 LYS 84 HD2 -0.10 0.02 -0.16 -0.04 1.69 1.42 2vomC1 LYS 84 HD3 -0.08 0.03 -0.03 -0.04 1.68 1.56 2vomC1 LYS 84 HE2 -0.05 -0.10 -0.00 -0.04 2.99 2.80 2vomC1 LYS 84 HE3 -0.06 -0.05 0.00 -0.04 2.99 2.85 2vomC1 ASP 85 H -0.01 0.34 -0.32 -0.55 8.40 7.86 2vomC1 ASP 85 HA -0.00 0.02 0.39 -0.75 4.63 4.29 2vomC1 ASP 85 HB2 0.00 0.11 0.18 -0.04 2.71 2.96 2vomC1 ASP 85 HB3 0.01 0.10 0.18 -0.04 2.70 2.94 2vomC1 CYS 86 H 0.00 0.37 -0.35 -0.55 8.50 7.97 2vomC1 CYS 86 HA 0.02 0.06 0.62 -0.75 4.58 4.52 2vomC1 CYS 86 HB2 0.02 0.09 0.07 -0.04 2.97 3.10 2vomC1 CYS 86 HB3 0.03 -0.11 0.04 -0.04 2.97 2.89 2vomC1 GLY 87 H -0.00 0.51 -0.51 -0.55 8.43 7.89 2vomC1 GLY 87 HA2 -0.00 0.05 0.29 -0.51 4.01 3.84 2vomC1 GLY 87 HA3 0.01 0.09 0.62 -0.51 4.01 4.22 2vomC1 ALA 88 H 0.01 0.26 -0.14 -0.55 8.40 7.98 2vomC1 ALA 88 HA 0.03 0.04 0.63 -0.75 4.34 4.29 2vomC1 ALA 88 HB3 0.02 -0.01 -0.08 -0.04 1.41 1.30 2vomC1 THR 89 H 0.11 0.27 0.34 -0.55 8.28 8.46 2vomC1 THR 89 HA -0.10 0.26 1.00 -0.75 4.39 4.79 2vomC1 THR 89 HB -0.28 -0.01 0.18 -0.04 4.32 4.17 2vomC1 THR 89 HG23 -0.04 0.05 -0.08 -0.04 1.22 1.11 2vomC1 TRP 90 H 0.19 0.30 0.22 -0.55 7.97 8.14 2vomC1 TRP 90 HA -0.01 0.31 0.96 -0.75 4.62 5.13 2vomC1 TRP 90 HB2 0.01 -0.07 -0.17 -0.04 3.23 2.96 2vomC1 TRP 90 HB3 0.04 -0.04 -0.17 -0.04 3.23 3.02 2vomC1 TRP 90 HD1 0.02 -0.06 -0.26 -0.04 7.22 6.88 2vomC1 TRP 90 HE1 0.08 0.05 -0.14 -0.04 10.20 10.15 2vomC1 TRP 90 HE3 0.02 -0.07 -0.62 -0.04 7.59 6.88 2vomC1 TRP 90 HZ2 0.21 0.04 -0.12 -0.04 7.44 7.53 2vomC1 TRP 90 HZ3 -0.07 0.08 -0.33 -0.04 7.13 6.77 2vomC1 TRP 90 HH2 0.01 0.08 -0.24 -0.04 7.19 7.00 2vomC1 VAL 91 H 0.27 0.57 0.22 -0.55 8.24 8.75 2vomC1 VAL 91 HA 0.09 0.10 0.75 -0.75 4.13 4.32 2vomC1 VAL 91 HB 0.03 0.03 -0.17 -0.04 2.12 1.97 2vomC1 VAL 91 HG13 0.02 0.04 -0.15 -0.04 0.97 0.84 2vomC1 VAL 91 HG23 0.03 -0.01 -0.37 -0.04 0.95 0.55 2vomC1 VAL 92 H 0.05 0.65 0.12 -0.55 8.24 8.51 2vomC1 VAL 92 HA 0.07 0.20 0.81 -0.75 4.13 4.46 2vomC1 VAL 92 HB 0.03 -0.02 0.12 -0.04 2.12 2.21 2vomC1 VAL 92 HG13 0.10 -0.04 -0.14 -0.04 0.97 0.86 2vomC1 VAL 92 HG23 0.02 0.02 -0.13 -0.04 0.95 0.82 2vomC1 LEU 93 H 0.04 0.72 0.28 -0.55 8.37 8.87 2vomC1 LEU 93 HA 0.03 0.12 0.99 -0.75 4.35 4.73 2vomC1 LEU 93 HB2 0.01 0.05 -0.03 -0.04 1.64 1.62 2vomC1 LEU 93 HB3 -0.00 -0.01 -0.06 -0.04 1.64 1.53 2vomC1 LEU 93 HG 0.02 0.01 -0.58 -0.04 1.64 1.05 2vomC1 LEU 93 HD13 -0.02 0.03 -0.30 -0.04 0.93 0.59 2vomC1 LEU 93 HD23 0.00 0.01 -0.09 -0.04 0.89 0.78 2vomC1 GLY 94 H 0.02 0.15 0.15 -0.55 8.43 8.20 2vomC1 GLY 94 HA2 -0.01 0.01 0.28 -0.51 4.01 3.78 2vomC1 GLY 94 HA3 -0.01 0.23 0.54 -0.51 4.01 4.26 2vomC1 HIS 95 H 0.11 0.12 -0.22 -0.55 8.41 7.87 2vomC1 HIS 95 HA -0.02 0.11 0.28 -0.75 4.63 4.25 2vomC1 HIS 95 HB2 0.00 0.18 0.02 -0.04 3.26 3.42 2vomC1 HIS 95 HB3 0.01 -0.12 0.05 -0.04 3.20 3.10 2vomC1 HIS 95 HD2 -0.01 0.11 -0.04 -0.04 6.97 6.99 2vomC1 HIS 95 HE1 0.01 0.04 -0.00 -0.04 7.75 7.75 2vomC1 SER 96 H -0.57 0.20 0.14 -0.55 8.46 7.68 2vomC1 SER 96 HA -0.14 0.13 0.36 -0.75 4.49 4.08 2vomC1 SER 96 HB2 0.17 0.03 0.00 -0.04 3.95 4.10 2vomC1 SER 96 HB3 -0.09 0.06 0.08 -0.04 3.93 3.94 2vomC1 GLU 97 H 0.65 0.10 -0.28 -0.55 8.60 8.52 2vomC1 GLU 97 HA 0.14 0.10 0.43 -0.75 4.29 4.20 2vomC1 GLU 97 HB2 0.22 -0.01 0.02 -0.04 2.09 2.28 2vomC1 GLU 97 HB3 0.22 0.06 -0.03 -0.04 1.99 2.20 2vomC1 GLU 97 HG2 0.11 0.06 0.00 -0.04 2.34 2.47 2vomC1 GLU 97 HG3 0.20 -0.05 -0.03 -0.04 2.34 2.42 2vomC1 ARG 98 H 0.20 0.22 -0.31 -0.55 8.46 8.02 2vomC1 ARG 98 HA 0.33 0.07 0.40 -0.75 4.34 4.39 2vomC1 ARG 98 HB2 0.07 0.10 0.01 -0.04 1.90 2.04 2vomC1 ARG 98 HB3 0.08 0.01 0.01 -0.04 1.80 1.85 2vomC1 ARG 98 HG2 0.11 -0.09 0.04 -0.04 1.67 1.69 2vomC1 ARG 98 HG3 0.05 0.06 0.08 -0.04 1.67 1.82 2vomC1 ARG 98 HD2 0.10 -0.08 -0.13 -0.04 3.22 3.07 2vomC1 ARG 98 HD3 -0.04 0.08 -0.03 -0.04 3.22 3.19 2vomC1 ARG 99 H -0.08 0.44 -0.22 -0.55 8.46 8.05 2vomC1 ARG 99 HA -0.08 0.11 0.52 -0.75 4.34 4.13 2vomC1 ARG 99 HB2 -0.76 -0.03 0.12 -0.04 1.90 1.19 2vomC1 ARG 99 HB3 -0.40 -0.01 -0.04 -0.04 1.80 1.31 2vomC1 ARG 99 HG2 -0.10 0.08 -0.04 -0.04 1.67 1.57 2vomC1 ARG 99 HG3 -0.11 -0.00 -0.16 -0.04 1.67 1.35 2vomC1 ARG 99 HD2 -0.23 -0.08 -0.07 -0.04 3.22 2.80 2vomC1 ARG 99 HD3 -0.13 -0.08 -0.01 -0.04 3.22 2.96 2vomC1 HIS 100 H -0.34 0.61 0.06 -0.55 8.41 8.20 2vomC1 HIS 100 HA -0.01 0.14 0.60 -0.75 4.63 4.61 2vomC1 HIS 100 HB2 -0.02 0.04 0.05 -0.04 3.26 3.30 2vomC1 HIS 100 HB3 -0.02 -0.02 0.07 -0.04 3.20 3.20 2vomC1 HIS 100 HD2 0.00 0.04 -0.09 -0.04 6.97 6.88 2vomC1 HIS 100 HE1 -0.03 -0.02 -0.03 -0.04 7.75 7.63 2vomC1 VAL 101 H -0.02 0.33 -0.10 -0.55 8.24 7.90 2vomC1 VAL 101 HA -0.19 0.19 0.89 -0.75 4.13 4.26 2vomC1 VAL 101 HB -0.41 0.22 0.17 -0.04 2.12 2.06 2vomC1 VAL 101 HG13 -0.80 -0.01 -0.05 -0.04 0.97 0.07 2vomC1 VAL 101 HG23 -0.07 -0.03 -0.01 -0.04 0.95 0.80 2vomC1 PHE 102 H 0.02 0.20 -0.02 -0.55 8.34 7.98 2vomC1 PHE 102 HA 0.01 0.21 0.88 -0.75 4.62 4.98 2vomC1 PHE 102 HB2 0.01 0.01 0.14 -0.04 3.15 3.26 2vomC1 PHE 102 HB3 0.01 -0.01 0.14 -0.04 3.06 3.16 2vomC1 PHE 102 HD2 0.01 0.02 -0.09 -0.04 7.28 7.18 2vomC1 PHE 102 HE2 0.00 -0.04 -0.07 -0.04 7.38 7.23 2vomC1 PHE 102 HZ 0.00 -0.02 -0.05 -0.04 7.32 7.21 2vomC1 GLY 103 H 0.02 0.07 -0.42 -0.55 8.43 7.56 2vomC1 GLY 103 HA2 0.02 0.20 0.29 -0.51 4.01 4.02 2vomC1 GLY 103 HA3 0.04 -0.02 0.29 -0.51 4.01 3.81 2vomC1 ASP 104 H 0.05 0.55 0.03 -0.55 8.40 8.48 2vomC1 ASP 104 HA 0.04 0.02 0.48 -0.75 4.63 4.41 2vomC1 ASP 104 HB2 0.02 -0.07 -0.27 -0.04 2.71 2.35 2vomC1 ASP 104 HB3 0.01 -0.01 -0.12 -0.04 2.70 2.54 2vomC1 SER 105 H 0.01 0.09 0.24 -0.55 8.46 8.26 2vomC1 SER 105 HA 0.00 0.19 0.55 -0.75 4.49 4.48 2vomC1 SER 105 HB2 0.01 -0.07 0.17 -0.04 3.95 4.01 2vomC1 SER 105 HB3 0.01 0.20 0.15 -0.04 3.93 4.25 2vomC1 ASP 106 H 0.00 0.20 0.17 -0.55 8.40 8.23 2vomC1 ASP 106 HA -0.01 0.14 0.43 -0.75 4.63 4.44 2vomC1 ASP 106 HB2 0.00 -0.04 0.16 -0.04 2.71 2.80 2vomC1 ASP 106 HB3 -0.00 0.08 -0.01 -0.04 2.70 2.73 2vomC1 GLU 107 H -0.00 0.08 -0.08 -0.55 8.60 8.04 2vomC1 GLU 107 HA -0.01 0.15 0.36 -0.75 4.29 4.04 2vomC1 GLU 107 HB2 -0.00 0.04 0.10 -0.04 2.09 2.19 2vomC1 GLU 107 HB3 -0.01 -0.08 0.08 -0.04 1.99 1.94 2vomC1 GLU 107 HG2 -0.02 0.01 -0.29 -0.04 2.34 1.99 2vomC1 GLU 107 HG3 -0.01 0.06 0.00 -0.04 2.34 2.35 2vomC1 LEU 108 H -0.02 0.02 -0.26 -0.55 8.37 7.56 2vomC1 LEU 108 HA -0.08 0.08 0.39 -0.75 4.35 3.99 2vomC1 LEU 108 HB2 -0.01 -0.07 0.14 -0.04 1.64 1.65 2vomC1 LEU 108 HB3 -0.02 0.10 0.03 -0.04 1.64 1.71 2vomC1 LEU 108 HG -0.01 0.02 0.05 -0.04 1.64 1.66 2vomC1 LEU 108 HD13 0.06 0.01 0.01 -0.04 0.93 0.96 2vomC1 LEU 108 HD23 -0.22 -0.00 0.04 -0.04 0.89 0.67 2vomC1 ILE 109 H -0.03 0.51 -0.28 -0.55 8.25 7.91 2vomC1 ILE 109 HA -0.04 -0.02 0.38 -0.75 4.18 3.76 2vomC1 ILE 109 HB -0.02 0.12 0.12 -0.04 1.89 2.07 2vomC1 ILE 109 HG12 -0.01 -0.14 -0.04 -0.04 1.49 1.25 2vomC1 ILE 109 HG13 -0.02 0.28 -0.12 -0.04 1.21 1.32 2vomC1 ILE 109 HG23 -0.02 -0.00 -0.20 -0.04 0.93 0.66 2vomC1 ILE 109 HD13 -0.03 -0.01 -0.11 -0.04 0.88 0.69 2vomC1 GLY 110 H -0.03 0.59 -0.16 -0.55 8.43 8.28 2vomC1 GLY 110 HA2 -0.04 0.07 0.34 -0.51 4.01 3.87 2vomC1 GLY 110 HA3 -0.03 0.10 0.26 -0.51 4.01 3.83 2vomC1 GLN 111 H -0.06 0.36 -0.25 -0.55 8.47 7.97 2vomC1 GLN 111 HA -0.06 0.06 0.47 -0.75 4.36 4.07 2vomC1 GLN 111 HB2 -0.14 0.08 0.17 -0.04 2.15 2.22 2vomC1 GLN 111 HB3 -0.15 -0.03 0.05 -0.04 2.02 1.85 2vomC1 GLN 111 HG2 -0.07 0.00 0.03 -0.04 2.40 2.32 2vomC1 GLN 111 HG3 -0.06 0.17 0.06 -0.04 2.39 2.52 2vomC1 GLN 111 HE21 -0.06 -0.04 -0.02 -0.04 6.97 6.80 2vomC1 GLN 111 HE22 -0.06 0.03 -0.01 -0.04 7.69 7.61 2vomC1 LYS 112 H -0.09 0.49 -0.16 -0.55 8.42 8.11 2vomC1 LYS 112 HA -0.07 -0.00 0.28 -0.75 4.32 3.77 2vomC1 LYS 112 HB2 -0.05 0.09 0.13 -0.04 1.87 2.00 2vomC1 LYS 112 HB3 -0.04 -0.03 -0.11 -0.04 1.79 1.56 2vomC1 LYS 112 HG2 -0.16 -0.14 -0.18 -0.04 1.46 0.94 2vomC1 LYS 112 HG3 -0.13 0.25 0.03 -0.04 1.46 1.57 2vomC1 LYS 112 HD2 -0.02 -0.10 -0.04 -0.04 1.69 1.48 2vomC1 LYS 112 HD3 -0.01 0.05 0.05 -0.04 1.68 1.73 2vomC1 LYS 112 HE2 0.05 -0.02 0.18 -0.04 2.99 3.16 2vomC1 LYS 112 HE3 -0.01 -0.08 -0.02 -0.04 2.99 2.83 2vomC1 VAL 113 H -0.05 0.60 -0.19 -0.55 8.24 8.06 2vomC1 VAL 113 HA -0.06 -0.04 0.32 -0.75 4.13 3.61 2vomC1 VAL 113 HB -0.07 0.15 0.15 -0.04 2.12 2.31 2vomC1 VAL 113 HG13 -0.13 0.04 -0.19 -0.04 0.97 0.64 2vomC1 VAL 113 HG23 -0.05 0.05 -0.05 -0.04 0.95 0.86 2vomC1 ALA 114 H -0.05 0.53 -0.05 -0.55 8.40 8.28 2vomC1 ALA 114 HA -0.07 0.18 0.45 -0.75 4.34 4.15 2vomC1 ALA 114 HB3 -0.03 0.00 0.15 -0.04 1.41 1.49 2vomC1 HIS 115 H 0.04 0.54 -0.18 -0.55 8.41 8.27 2vomC1 HIS 115 HA -0.07 -0.00 0.39 -0.75 4.63 4.20 2vomC1 HIS 115 HB2 -0.10 0.10 0.14 -0.04 3.26 3.37 2vomC1 HIS 115 HB3 -0.10 0.06 0.11 -0.04 3.20 3.23 2vomC1 HIS 115 HD2 -0.07 0.19 -0.16 -0.04 6.97 6.89 2vomC1 HIS 115 HE1 -0.02 -0.06 -0.06 -0.04 7.75 7.56 2vomC1 ALA 116 H -0.05 0.70 -0.09 -0.55 8.40 8.41 2vomC1 ALA 116 HA -0.19 -0.09 0.37 -0.75 4.34 3.68 2vomC1 ALA 116 HB3 -0.07 0.02 -0.01 -0.04 1.41 1.31 2vomC1 LEU 117 H -0.11 0.67 -0.12 -0.55 8.37 8.26 2vomC1 LEU 117 HA -0.15 0.23 0.46 -0.75 4.35 4.13 2vomC1 LEU 117 HB2 -0.12 0.15 0.16 -0.04 1.64 1.79 2vomC1 LEU 117 HB3 -0.13 -0.13 0.06 -0.04 1.64 1.39 2vomC1 LEU 117 HG -0.13 0.04 0.02 -0.04 1.64 1.52 2vomC1 LEU 117 HD13 -0.22 -0.01 -0.02 -0.04 0.93 0.64 2vomC1 LEU 117 HD23 -0.17 0.05 -0.02 -0.04 0.89 0.71 2vomC1 ALA 118 H -0.11 0.53 -0.17 -0.55 8.40 8.09 2vomC1 ALA 118 HA -0.08 -0.01 0.43 -0.75 4.34 3.93 2vomC1 ALA 118 HB3 -0.06 0.01 0.12 -0.04 1.41 1.44 2vomC1 GLU 119 H -0.21 0.38 -0.43 -0.55 8.60 7.80 2vomC1 GLU 119 HA -0.13 0.04 0.55 -0.75 4.29 4.00 2vomC1 GLU 119 HB2 -0.24 0.13 0.08 -0.04 2.09 2.02 2vomC1 GLU 119 HB3 -0.15 -0.07 0.00 -0.04 1.99 1.73 2vomC1 GLU 119 HG2 -0.59 0.21 -0.01 -0.04 2.34 1.91 2vomC1 GLU 119 HG3 -0.47 -0.23 -0.07 -0.04 2.34 1.54 2vomC1 GLY 120 H -0.13 0.41 -0.46 -0.55 8.43 7.71 2vomC1 GLY 120 HA2 -0.12 0.01 0.28 -0.51 4.01 3.67 2vomC1 GLY 120 HA3 -0.11 0.07 0.65 -0.51 4.01 4.11 2vomC1 LEU 121 H -0.16 0.34 -0.03 -0.55 8.37 7.98 2vomC1 LEU 121 HA -0.22 0.19 0.58 -0.75 4.35 4.14 2vomC1 LEU 121 HB2 -0.13 0.02 -0.02 -0.04 1.64 1.48 2vomC1 LEU 121 HB3 -0.12 -0.00 -0.26 -0.04 1.64 1.21 2vomC1 LEU 121 HG -0.06 -0.06 -0.45 -0.04 1.64 1.03 2vomC1 LEU 121 HD13 -0.09 0.04 -0.20 -0.04 0.93 0.64 2vomC1 LEU 121 HD23 -0.05 -0.06 -0.13 -0.04 0.89 0.61 2vomC1 GLY 122 H -0.54 0.68 0.40 -0.55 8.43 8.43 2vomC1 GLY 122 HA2 -0.50 0.22 0.86 -0.51 4.01 4.08 2vomC1 GLY 122 HA3 -1.64 -0.00 0.39 -0.51 4.01 2.26 2vomC1 VAL 123 H 0.03 0.73 0.36 -0.55 8.24 8.80 2vomC1 VAL 123 HA 0.19 0.21 1.07 -0.75 4.13 4.85 2vomC1 VAL 123 HB -0.04 0.00 0.07 -0.04 2.12 2.11 2vomC1 VAL 123 HG13 0.01 -0.04 -0.30 -0.04 0.97 0.60 2vomC1 VAL 123 HG23 -0.06 0.03 -0.26 -0.04 0.95 0.62 2vomC1 ILE 124 H 0.19 0.60 0.19 -0.55 8.25 8.67 2vomC1 ILE 124 HA -0.00 0.26 0.79 -0.75 4.18 4.47 2vomC1 ILE 124 HB 0.06 -0.11 0.11 -0.04 1.89 1.90 2vomC1 ILE 124 HG12 -0.35 0.09 -0.20 -0.04 1.49 0.99 2vomC1 ILE 124 HG13 0.13 -0.01 -0.31 -0.04 1.21 0.98 2vomC1 ILE 124 HG23 -0.03 -0.01 -0.25 -0.04 0.93 0.60 2vomC1 ILE 124 HD13 -0.08 -0.01 -0.25 -0.04 0.88 0.50 2vomC1 ALA 125 H 0.02 0.68 0.17 -0.55 8.40 8.73 2vomC1 ALA 125 HA 0.01 0.16 0.81 -0.75 4.34 4.56 2vomC1 ALA 125 HB3 -0.00 0.01 -0.00 -0.04 1.41 1.37 2vomC1 CYS 126 H 0.00 0.65 0.31 -0.55 8.50 8.91 2vomC1 CYS 126 HA -0.02 0.26 0.87 -0.75 4.58 4.94 2vomC1 CYS 126 HB2 -0.05 0.01 -0.50 -0.04 2.97 2.39 2vomC1 CYS 126 HB3 -0.13 -0.07 -0.05 -0.04 2.97 2.68 2vomC1 ILE 127 H -0.01 0.64 0.44 -0.55 8.25 8.77 2vomC1 ILE 127 HA 0.01 0.17 0.77 -0.75 4.18 4.37 2vomC1 ILE 127 HB 0.06 -0.11 0.09 -0.04 1.89 1.88 2vomC1 ILE 127 HG12 0.07 0.12 -0.11 -0.04 1.49 1.53 2vomC1 ILE 127 HG13 0.23 -0.15 -0.19 -0.04 1.21 1.05 2vomC1 ILE 127 HG23 0.00 0.03 -0.34 -0.04 0.93 0.57 2vomC1 ILE 127 HD13 0.05 0.01 -0.11 -0.04 0.88 0.79 2vomC1 GLY 128 H 0.08 0.22 0.13 -0.55 8.43 8.31 2vomC1 GLY 128 HA2 0.24 -0.05 0.43 -0.51 4.01 4.13 2vomC1 GLY 128 HA3 -0.05 0.30 0.73 -0.51 4.01 4.48 2vomC1 GLU 129 H 0.32 0.13 0.22 -0.55 8.60 8.72 2vomC1 GLU 129 HA 0.11 0.23 0.92 -0.75 4.29 4.80 2vomC1 GLU 129 HB2 0.05 0.00 0.06 -0.04 2.09 2.17 2vomC1 GLU 129 HB3 0.10 0.04 0.05 -0.04 1.99 2.14 2vomC1 GLU 129 HG2 0.13 0.10 -0.37 -0.04 2.34 2.16 2vomC1 GLU 129 HG3 -0.02 -0.03 -0.12 -0.04 2.34 2.13 2vomC1 LYS 130 H 0.05 0.15 0.15 -0.55 8.42 8.21 2vomC1 LYS 130 HA 0.06 0.18 0.42 -0.75 4.32 4.22 2vomC1 LYS 130 HB2 -0.01 -0.05 0.09 -0.04 1.87 1.85 2vomC1 LYS 130 HB3 -0.03 -0.00 0.09 -0.04 1.79 1.81 2vomC1 LYS 130 HG2 -0.29 0.12 -0.01 -0.04 1.46 1.24 2vomC1 LYS 130 HG3 -0.22 -0.02 -0.07 -0.04 1.46 1.11 2vomC1 LYS 130 HD2 -0.32 0.09 0.00 -0.04 1.69 1.41 2vomC1 LYS 130 HD3 -0.05 -0.03 0.03 -0.04 1.68 1.59 2vomC1 LYS 130 HE2 -0.05 -0.13 0.02 -0.04 2.99 2.79 2vomC1 LYS 130 HE3 -0.12 0.08 0.02 -0.04 2.99 2.93 2vomC1 LEU 131 H 0.10 0.32 0.11 -0.55 8.37 8.36 2vomC1 LEU 131 HA 0.21 0.05 0.39 -0.75 4.35 4.25 2vomC1 LEU 131 HB2 0.16 0.20 0.22 -0.04 1.64 2.18 2vomC1 LEU 131 HB3 0.07 -0.00 0.16 -0.04 1.64 1.83 2vomC1 LEU 131 HG 0.06 -0.03 -0.17 -0.04 1.64 1.45 2vomC1 LEU 131 HD13 0.18 0.02 0.05 -0.04 0.93 1.14 2vomC1 LEU 131 HD23 0.08 0.03 0.03 -0.04 0.89 0.98 2vomC1 ASP 132 H 0.03 0.14 -0.09 -0.55 8.40 7.93 2vomC1 ASP 132 HA 0.01 0.13 0.37 -0.75 4.63 4.38 2vomC1 ASP 132 HB2 0.00 0.09 0.03 -0.04 2.71 2.78 2vomC1 ASP 132 HB3 0.01 0.06 0.09 -0.04 2.70 2.81 2vomC1 GLU 133 H 0.01 0.06 -0.39 -0.55 8.60 7.73 2vomC1 GLU 133 HA -0.01 0.13 0.40 -0.75 4.29 4.06 2vomC1 GLU 133 HB2 0.01 0.04 0.04 -0.04 2.09 2.15 2vomC1 GLU 133 HB3 -0.01 0.03 -0.04 -0.04 1.99 1.92 2vomC1 GLU 133 HG2 0.01 0.10 -0.01 -0.04 2.34 2.39 2vomC1 GLU 133 HG3 0.01 -0.09 0.01 -0.04 2.34 2.22 2vomC1 ARG 134 H -0.02 0.51 -0.16 -0.55 8.46 8.24 2vomC1 ARG 134 HA -0.17 -0.10 0.37 -0.75 4.34 3.69 2vomC1 ARG 134 HB2 -0.24 -0.04 -0.02 -0.04 1.90 1.57 2vomC1 ARG 134 HB3 -0.11 0.16 0.20 -0.04 1.80 2.01 2vomC1 ARG 134 HG2 -0.55 0.03 -0.09 -0.04 1.67 1.02 2vomC1 ARG 134 HG3 -0.40 0.02 -0.14 -0.04 1.67 1.10 2vomC1 ARG 134 HD2 -0.69 -0.07 -0.02 -0.04 3.22 2.40 2vomC1 ARG 134 HD3 -2.27 -0.05 -0.07 -0.04 3.22 0.78 2vomC1 GLU 135 H -0.05 0.76 0.02 -0.55 8.60 8.79 2vomC1 GLU 135 HA -0.08 0.05 0.42 -0.75 4.29 3.93 2vomC1 GLU 135 HB2 -0.02 0.04 0.06 -0.04 2.09 2.13 2vomC1 GLU 135 HB3 -0.03 0.01 0.06 -0.04 1.99 1.99 2vomC1 GLU 135 HG2 -0.04 -0.05 0.02 -0.04 2.34 2.23 2vomC1 GLU 135 HG3 -0.00 0.21 0.05 -0.04 2.34 2.55 2vomC1 ALA 136 H -0.04 0.28 -0.45 -0.55 8.40 7.65 2vomC1 ALA 136 HA -0.03 0.09 0.52 -0.75 4.34 4.17 2vomC1 ALA 136 HB3 -0.02 -0.01 0.12 -0.04 1.41 1.45 2vomC1 GLY 137 H -0.07 0.35 -0.55 -0.55 8.43 7.61 2vomC1 GLY 137 HA2 -0.08 0.03 0.32 -0.51 4.01 3.77 2vomC1 GLY 137 HA3 -0.05 0.15 0.55 -0.51 4.01 4.14 2vomC1 ILE 138 H -0.06 0.51 -0.05 -0.55 8.25 8.10 2vomC1 ILE 138 HA -0.07 0.26 0.99 -0.75 4.18 4.61 2vomC1 ILE 138 HB -0.04 -0.12 0.16 -0.04 1.89 1.85 2vomC1 ILE 138 HG12 -0.03 0.15 0.03 -0.04 1.49 1.60 2vomC1 ILE 138 HG13 -0.04 -0.12 -0.12 -0.04 1.21 0.88 2vomC1 ILE 138 HG23 -0.02 0.06 -0.16 -0.04 0.93 0.77 2vomC1 ILE 138 HD13 -0.01 -0.01 -0.01 -0.04 0.88 0.81 2vomC1 THR 139 H -0.12 0.25 -0.24 -0.55 8.28 7.63 2vomC1 THR 139 HA -0.08 -0.02 0.28 -0.75 4.39 3.81 2vomC1 THR 139 HB -0.17 0.04 0.06 -0.04 4.32 4.22 2vomC1 THR 139 HG23 -0.12 0.01 -0.18 -0.04 1.22 0.89 2vomC1 GLU 140 H -0.22 0.19 -0.19 -0.55 8.60 7.84 2vomC1 GLU 140 HA -0.78 0.06 0.32 -0.75 4.29 3.14 2vomC1 GLU 140 HB2 -0.26 0.02 0.04 -0.04 2.09 1.85 2vomC1 GLU 140 HB3 -0.79 0.08 -0.03 -0.04 1.99 1.21 2vomC1 GLU 140 HG2 -0.34 0.04 -0.01 -0.04 2.34 1.99 2vomC1 GLU 140 HG3 -0.23 -0.11 0.02 -0.04 2.34 1.97 2vomC1 LYS 141 H -0.16 0.09 -0.29 -0.55 8.42 7.51 2vomC1 LYS 141 HA 0.00 0.08 0.37 -0.75 4.32 4.02 2vomC1 LYS 141 HB2 -0.01 0.03 0.09 -0.04 1.87 1.93 2vomC1 LYS 141 HB3 -0.04 0.07 0.14 -0.04 1.79 1.92 2vomC1 LYS 141 HG2 0.01 -0.02 -0.26 -0.04 1.46 1.14 2vomC1 LYS 141 HG3 0.04 0.01 0.01 -0.04 1.46 1.48 2vomC1 LYS 141 HD2 0.02 0.03 -0.00 -0.04 1.69 1.69 2vomC1 LYS 141 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.61 2vomC1 LYS 141 HE2 0.03 0.02 -0.02 -0.04 2.99 2.98 2vomC1 LYS 141 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 2vomC1 VAL 142 H -0.08 0.63 -0.09 -0.55 8.24 8.14 2vomC1 VAL 142 HA -0.01 0.06 0.48 -0.75 4.13 3.91 2vomC1 VAL 142 HB -0.02 0.05 0.14 -0.04 2.12 2.25 2vomC1 VAL 142 HG13 0.04 -0.04 -0.12 -0.04 0.97 0.81 2vomC1 VAL 142 HG23 -0.00 0.01 0.02 -0.04 0.95 0.94 2vomC1 VAL 143 H -0.12 0.63 -0.01 -0.55 8.24 8.18 2vomC1 VAL 143 HA 0.00 -0.00 0.45 -0.75 4.13 3.83 2vomC1 VAL 143 HB 0.03 0.01 0.01 -0.04 2.12 2.12 2vomC1 VAL 143 HG13 0.09 0.00 -0.03 -0.04 0.97 1.00 2vomC1 VAL 143 HG23 -0.22 0.06 -0.09 -0.04 0.95 0.66 2vomC1 PHE 144 H -0.10 0.54 -0.27 -0.55 8.34 7.95 2vomC1 PHE 144 HA -0.72 0.07 0.50 -0.75 4.62 3.71 2vomC1 PHE 144 HB2 -0.06 0.09 0.13 -0.04 3.15 3.28 2vomC1 PHE 144 HB3 -0.10 -0.02 -0.02 -0.04 3.06 2.88 2vomC1 PHE 144 HD2 -0.09 -0.05 -0.18 -0.04 7.28 6.91 2vomC1 PHE 144 HE2 0.08 -0.01 -0.18 -0.04 7.38 7.22 2vomC1 PHE 144 HZ 0.10 0.03 -0.07 -0.04 7.32 7.35 2vomC1 GLU 145 H 0.02 0.50 -0.13 -0.55 8.60 8.44 2vomC1 GLU 145 HA 0.03 0.07 0.47 -0.75 4.29 4.10 2vomC1 GLU 145 HB2 0.01 0.07 0.19 -0.04 2.09 2.32 2vomC1 GLU 145 HB3 0.02 -0.07 0.04 -0.04 1.99 1.94 2vomC1 GLU 145 HG2 0.06 -0.04 0.05 -0.04 2.34 2.37 2vomC1 GLU 145 HG3 0.05 0.49 0.20 -0.04 2.34 3.03 2vomC1 GLN 146 H -0.04 0.47 -0.11 -0.55 8.47 8.25 2vomC1 GLN 146 HA -0.03 0.00 0.42 -0.75 4.36 4.01 2vomC1 GLN 146 HB2 -0.02 0.04 0.16 -0.04 2.15 2.28 2vomC1 GLN 146 HB3 -0.02 0.04 0.05 -0.04 2.02 2.05 2vomC1 GLN 146 HG2 0.00 -0.05 0.08 -0.04 2.40 2.39 2vomC1 GLN 146 HG3 0.01 0.32 0.17 -0.04 2.39 2.84 2vomC1 GLN 146 HE21 0.08 0.14 0.11 -0.04 6.97 7.25 2vomC1 GLN 146 HE22 0.04 -0.02 0.05 -0.04 7.69 7.72 2vomC1 THR 147 H -0.20 0.53 -0.27 -0.55 8.28 7.79 2vomC1 THR 147 HA -0.11 0.04 0.41 -0.75 4.39 3.98 2vomC1 THR 147 HB -0.89 0.06 0.10 -0.04 4.32 3.55 2vomC1 THR 147 HG23 -0.30 -0.01 -0.08 -0.04 1.22 0.79 2vomC1 LYS 148 H -0.31 0.41 -0.38 -0.55 8.42 7.59 2vomC1 LYS 148 HA 0.17 0.06 0.45 -0.75 4.32 4.25 2vomC1 LYS 148 HB2 0.17 0.08 0.11 -0.04 1.87 2.19 2vomC1 LYS 148 HB3 0.05 0.07 0.15 -0.04 1.79 2.02 2vomC1 LYS 148 HG2 0.16 -0.03 -0.18 -0.04 1.46 1.37 2vomC1 LYS 148 HG3 0.38 0.02 0.02 -0.04 1.46 1.83 2vomC1 LYS 148 HD2 0.24 -0.00 -0.02 -0.04 1.69 1.87 2vomC1 LYS 148 HD3 0.12 -0.03 -0.03 -0.04 1.68 1.70 2vomC1 LYS 148 HE2 0.16 0.04 -0.02 -0.04 2.99 3.13 2vomC1 LYS 148 HE3 0.11 -0.03 -0.02 -0.04 2.99 3.01 2vomC1 VAL 149 H -0.02 0.43 -0.19 -0.55 8.24 7.91 2vomC1 VAL 149 HA 0.03 0.02 0.32 -0.75 4.13 3.75 2vomC1 VAL 149 HB -0.01 0.17 0.12 -0.04 2.12 2.35 2vomC1 VAL 149 HG13 -0.01 -0.00 -0.13 -0.04 0.97 0.79 2vomC1 VAL 149 HG23 0.01 0.04 0.02 -0.04 0.95 0.97 2vomC1 ILE 150 H -0.01 0.31 -0.38 -0.55 8.25 7.63 2vomC1 ILE 150 HA -0.04 0.03 0.34 -0.75 4.18 3.76 2vomC1 ILE 150 HB 0.04 0.09 0.08 -0.04 1.89 2.06 2vomC1 ILE 150 HG12 -0.03 -0.05 -0.10 -0.04 1.49 1.27 2vomC1 ILE 150 HG13 -0.02 0.03 -0.04 -0.04 1.21 1.15 2vomC1 ILE 150 HG23 -0.09 -0.01 -0.22 -0.04 0.93 0.56 2vomC1 ILE 150 HD13 0.00 -0.01 -0.20 -0.04 0.88 0.63 2vomC1 ALA 151 H 0.17 0.62 -0.09 -0.55 8.40 8.56 2vomC1 ALA 151 HA 0.31 0.00 0.33 -0.75 4.34 4.23 2vomC1 ALA 151 HB3 0.66 0.00 0.07 -0.04 1.41 2.09 2vomC1 ASP 152 H 0.14 0.65 -0.25 -0.55 8.40 8.38 2vomC1 ASP 152 HA 0.10 0.05 0.42 -0.75 4.63 4.45 2vomC1 ASP 152 HB2 0.06 0.09 0.06 -0.04 2.71 2.88 2vomC1 ASP 152 HB3 0.05 -0.09 0.09 -0.04 2.70 2.72 2vomC1 ASN 153 H -0.01 0.41 -0.82 -0.55 8.53 7.55 2vomC1 ASN 153 HA -0.03 0.12 0.83 -0.75 4.76 4.93 2vomC1 ASN 153 HB2 -0.06 0.10 0.11 -0.04 2.88 2.99 2vomC1 ASN 153 HB3 -0.06 -0.15 0.21 -0.04 2.79 2.75 2vomC1 ASN 153 HD21 -0.01 -0.16 -0.10 -0.04 7.03 6.72 2vomC1 ASN 153 HD22 -0.01 0.54 0.05 -0.04 7.74 8.28 2vomC1 VAL 154 H -0.08 0.54 -0.14 -0.55 8.24 8.01 2vomC1 VAL 154 HA -0.27 0.09 0.83 -0.75 4.13 4.03 2vomC1 VAL 154 HB -0.66 0.07 0.05 -0.04 2.12 1.53 2vomC1 VAL 154 HG13 -1.26 -0.02 -0.41 -0.04 0.97 -0.76 2vomC1 VAL 154 HG23 -0.62 0.10 -0.23 -0.04 0.95 0.16 2vomC1 LYS 155 H -0.16 0.10 0.06 -0.55 8.42 7.87 2vomC1 LYS 155 HA 0.00 0.20 0.75 -0.75 4.32 4.52 2vomC1 LYS 155 HB2 -0.04 -0.01 0.01 -0.04 1.87 1.80 2vomC1 LYS 155 HB3 -0.01 0.00 0.03 -0.04 1.79 1.77 2vomC1 LYS 155 HG2 -0.08 -0.01 0.01 -0.04 1.46 1.33 2vomC1 LYS 155 HG3 -0.05 0.03 -0.02 -0.04 1.46 1.38 2vomC1 LYS 155 HD2 -0.02 0.06 -0.29 -0.04 1.69 1.39 2vomC1 LYS 155 HD3 -0.04 0.05 -0.18 -0.04 1.68 1.47 2vomC1 LYS 155 HE2 -0.02 -0.00 -0.04 -0.04 2.99 2.88 2vomC1 LYS 155 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 2vomC1 ASP 156 H -0.11 0.13 0.08 -0.55 8.40 7.95 2vomC1 ASP 156 HA 0.07 0.18 0.91 -0.75 4.63 5.04 2vomC1 ASP 156 HB2 -0.00 0.07 -0.00 -0.04 2.71 2.73 2vomC1 ASP 156 HB3 -0.05 0.05 0.15 -0.04 2.70 2.81 2vomC1 TRP 157 H 0.35 0.24 0.03 -0.55 7.97 8.04 2vomC1 TRP 157 HA 0.01 0.12 0.43 -0.75 4.62 4.43 2vomC1 TRP 157 HB2 0.02 -0.02 0.03 -0.04 3.23 3.22 2vomC1 TRP 157 HB3 0.03 0.09 0.04 -0.04 3.23 3.35 2vomC1 TRP 157 HD1 0.02 0.05 -0.13 -0.04 7.22 7.11 2vomC1 TRP 157 HE1 0.05 0.13 -0.07 -0.04 10.20 10.27 2vomC1 TRP 157 HE3 0.04 0.05 -0.06 -0.04 7.59 7.57 2vomC1 TRP 157 HZ2 0.15 -0.01 -0.02 -0.04 7.44 7.52 2vomC1 TRP 157 HZ3 0.04 -0.02 -0.15 -0.04 7.13 6.96 2vomC1 TRP 157 HH2 0.08 -0.02 -0.10 -0.04 7.19 7.11 2vomC1 SER 158 H 0.12 0.03 -0.34 -0.55 8.46 7.73 2vomC1 SER 158 HA 0.13 0.16 0.40 -0.75 4.49 4.43 2vomC1 SER 158 HB2 0.06 0.06 0.09 -0.04 3.95 4.12 2vomC1 SER 158 HB3 0.07 -0.07 0.05 -0.04 3.93 3.94 2vomC1 LYS 159 H -0.01 0.17 -0.52 -0.55 8.42 7.51 2vomC1 LYS 159 HA -0.13 0.20 0.76 -0.75 4.32 4.39 2vomC1 LYS 159 HB2 -0.14 0.05 0.07 -0.04 1.87 1.81 2vomC1 LYS 159 HB3 -0.23 0.06 0.17 -0.04 1.79 1.75 2vomC1 LYS 159 HG2 -0.08 -0.15 -0.14 -0.04 1.46 1.05 2vomC1 LYS 159 HG3 -0.14 0.04 -0.04 -0.04 1.46 1.28 2vomC1 LYS 159 HD2 -0.17 0.08 -0.12 -0.04 1.69 1.43 2vomC1 LYS 159 HD3 -0.13 -0.04 -0.10 -0.04 1.68 1.37 2vomC1 LYS 159 HE2 -0.24 0.09 -0.23 -0.04 2.99 2.57 2vomC1 LYS 159 HE3 -0.42 -0.06 -0.15 -0.04 2.99 2.32 2vomC1 VAL 160 H 0.09 0.47 -0.22 -0.55 8.24 8.02 2vomC1 VAL 160 HA 0.10 0.25 1.20 -0.75 4.13 4.92 2vomC1 VAL 160 HB 0.02 0.01 0.05 -0.04 2.12 2.16 2vomC1 VAL 160 HG13 -0.07 -0.02 -0.18 -0.04 0.97 0.66 2vomC1 VAL 160 HG23 -0.39 -0.01 -0.15 -0.04 0.95 0.35 2vomC1 VAL 161 H 0.10 0.65 0.40 -0.55 8.24 8.84 2vomC1 VAL 161 HA -0.02 0.23 0.84 -0.75 4.13 4.43 2vomC1 VAL 161 HB -0.38 -0.09 0.02 -0.04 2.12 1.63 2vomC1 VAL 161 HG13 -0.60 -0.01 -0.29 -0.04 0.97 0.03 2vomC1 VAL 161 HG23 -0.62 0.01 -0.21 -0.04 0.95 0.09 2vomC1 LEU 162 H 0.03 0.64 0.25 -0.55 8.37 8.74 2vomC1 LEU 162 HA 0.05 0.22 0.91 -0.75 4.35 4.78 2vomC1 LEU 162 HB2 0.06 0.08 0.13 -0.04 1.64 1.88 2vomC1 LEU 162 HB3 0.05 -0.08 -0.05 -0.04 1.64 1.52 2vomC1 LEU 162 HG 0.36 0.02 -0.15 -0.04 1.64 1.83 2vomC1 LEU 162 HD13 0.17 -0.00 -0.10 -0.04 0.93 0.95 2vomC1 LEU 162 HD23 0.16 0.00 -0.06 -0.04 0.89 0.95 2vomC1 ALA 163 H 0.01 0.74 0.20 -0.55 8.40 8.80 2vomC1 ALA 163 HA 0.03 0.32 0.90 -0.75 4.34 4.83 2vomC1 ALA 163 HB3 -0.01 -0.02 -0.23 -0.04 1.41 1.11 2vomC1 TYR 164 H 0.13 0.67 0.21 -0.55 8.29 8.74 2vomC1 TYR 164 HA -0.01 0.15 0.75 -0.75 4.56 4.69 2vomC1 TYR 164 HB2 -0.13 0.06 -0.04 -0.04 3.06 2.90 2vomC1 TYR 164 HB3 0.06 0.04 0.11 -0.04 2.98 3.15 2vomC1 TYR 164 HD2 0.29 0.03 -0.11 -0.04 7.15 7.31 2vomC1 TYR 164 HE2 0.31 -0.09 -0.05 -0.04 6.85 6.98 2vomC1 GLU 165 H -0.35 0.92 0.46 -0.55 8.60 9.08 2vomC1 GLU 165 HA -0.46 0.14 0.76 -0.75 4.29 3.98 2vomC1 GLU 165 HB2 -0.24 0.08 0.17 -0.04 2.09 2.07 2vomC1 GLU 165 HB3 -0.28 -0.07 -0.04 -0.04 1.99 1.56 2vomC1 GLU 165 HG2 -0.27 0.14 -0.05 -0.04 2.34 2.13 2vomC1 GLU 165 HG3 -0.22 0.11 -0.15 -0.04 2.34 2.05 2vomC1 PRO 166 HA -0.17 0.09 0.58 -0.51 4.44 4.43 2vomC1 PRO 166 HB2 -1.18 -0.06 0.15 -0.04 2.28 1.15 2vomC1 PRO 166 HB3 0.17 0.10 0.06 -0.04 2.02 2.31 2vomC1 PRO 166 HG2 -0.42 -0.04 0.11 -0.04 2.03 1.63 2vomC1 PRO 166 HG3 -0.08 0.06 0.08 -0.04 2.03 2.05 2vomC1 PRO 166 HD2 -0.51 0.18 -0.11 -0.04 3.68 3.20 2vomC1 PRO 166 HD3 -0.46 0.22 0.01 -0.04 3.65 3.38 2vomC1 VAL 167 H -0.14 0.59 0.09 -0.55 8.24 8.22 2vomC1 VAL 167 HA -0.17 0.05 0.30 -0.75 4.13 3.56 2vomC1 VAL 167 HB -0.00 0.07 -0.33 -0.04 2.12 1.82 2vomC1 VAL 167 HG13 -0.20 0.00 -0.09 -0.04 0.97 0.64 2vomC1 VAL 167 HG23 0.02 0.06 -0.07 -0.04 0.95 0.92 2vomC1 TRP 168 H 0.14 0.24 -0.28 -0.55 7.97 7.52 2vomC1 TRP 168 HA -0.03 -0.13 0.36 -0.75 4.62 4.07 2vomC1 TRP 168 HB2 0.01 0.00 -0.05 -0.04 3.23 3.15 2vomC1 TRP 168 HB3 0.00 0.00 -0.47 -0.04 3.23 2.73 2vomC1 TRP 168 HD1 0.08 0.15 0.04 -0.04 7.22 7.45 2vomC1 TRP 168 HE1 0.34 0.02 -0.02 -0.04 10.20 10.51 2vomC1 TRP 168 HE3 0.03 0.00 -0.32 -0.04 7.59 7.26 2vomC1 TRP 168 HZ2 0.18 0.03 -0.09 -0.04 7.44 7.52 2vomC1 TRP 168 HZ3 0.04 0.02 -0.22 -0.04 7.13 6.93 2vomC1 TRP 168 HH2 0.08 -0.05 -0.05 -0.04 7.19 7.12 2vomC1 ALA 169 H -0.81 0.53 -0.49 -0.55 8.40 7.08 2vomC1 ALA 169 HA -0.25 0.10 0.76 -0.75 4.34 4.19 2vomC1 ALA 169 HB3 -1.01 -0.00 -0.06 -0.04 1.41 0.29 2vomC1 ILE 170 H -0.35 0.33 0.05 -0.55 8.25 7.73 2vomC1 ILE 170 HA -0.14 -0.04 0.49 -0.75 4.18 3.74 2vomC1 ILE 170 HB -0.14 0.03 0.16 -0.04 1.89 1.90 2vomC1 ILE 170 HG12 -0.19 -0.06 0.02 -0.04 1.49 1.22 2vomC1 ILE 170 HG13 -0.31 0.14 -0.07 -0.04 1.21 0.93 2vomC1 ILE 170 HG23 -0.06 -0.00 -0.06 -0.04 0.93 0.77 2vomC1 ILE 170 HD13 -0.20 0.01 -0.13 -0.04 0.88 0.52 2vomC1 GLY 171 H -0.07 0.11 0.28 -0.55 8.43 8.21 2vomC1 GLY 171 HA2 -0.03 -0.03 0.37 -0.51 4.01 3.80 2vomC1 GLY 171 HA3 -0.04 0.07 0.42 -0.51 4.01 3.95 2vomC1 THR 172 H -0.03 -0.18 0.16 -0.55 8.28 7.68 2vomC1 THR 172 HA 0.00 0.16 0.63 -0.75 4.39 4.43 2vomC1 THR 172 HB 0.05 -0.08 0.12 -0.04 4.32 4.37 2vomC1 THR 172 HG23 0.00 -0.01 -0.48 -0.04 1.22 0.69 2vomC1 GLY 173 H -0.01 -0.01 0.20 -0.55 8.43 8.06 2vomC1 GLY 173 HA2 0.01 0.01 0.38 -0.51 4.01 3.89 2vomC1 GLY 173 HA3 0.02 0.24 0.87 -0.51 4.01 4.63 2vomC1 LYS 174 H 0.05 0.07 -0.21 -0.55 8.42 7.77 2vomC1 LYS 174 HA 0.10 0.10 0.49 -0.75 4.32 4.26 2vomC1 LYS 174 HB2 0.15 0.04 0.05 -0.04 1.87 2.06 2vomC1 LYS 174 HB3 0.37 -0.02 -0.07 -0.04 1.79 2.03 2vomC1 LYS 174 HG2 0.14 0.01 -0.05 -0.04 1.46 1.52 2vomC1 LYS 174 HG3 0.34 0.02 -0.02 -0.04 1.46 1.76 2vomC1 LYS 174 HD2 0.21 -0.02 -0.02 -0.04 1.69 1.82 2vomC1 LYS 174 HD3 0.12 0.02 -0.05 -0.04 1.68 1.74 2vomC1 LYS 174 HE2 0.09 0.03 -0.03 -0.04 2.99 3.04 2vomC1 LYS 174 HE3 0.11 -0.03 -0.02 -0.04 2.99 3.01 2vomC1 THR 175 H 0.10 0.22 0.14 -0.55 8.28 8.19 2vomC1 THR 175 HA -0.04 0.14 0.91 -0.75 4.39 4.66 2vomC1 THR 175 HB 0.05 -0.01 0.13 -0.04 4.32 4.45 2vomC1 THR 175 HG23 0.02 0.01 -0.14 -0.04 1.22 1.07 2vomC1 ALA 176 H -0.12 0.13 0.07 -0.55 8.40 7.93 2vomC1 ALA 176 HA 0.29 0.04 0.55 -0.75 4.34 4.48 2vomC1 ALA 176 HB3 -0.13 0.00 0.04 -0.04 1.41 1.28 2vomC1 THR 177 H 0.22 0.08 0.22 -0.55 8.28 8.25 2vomC1 THR 177 HA 0.06 0.27 0.72 -0.75 4.39 4.68 2vomC1 THR 177 HB 0.05 0.08 0.15 -0.04 4.32 4.56 2vomC1 THR 177 HG23 0.09 0.05 0.05 -0.04 1.22 1.37 2vomC1 PRO 178 HA -0.14 0.09 0.45 -0.51 4.44 4.33 2vomC1 PRO 178 HB2 -0.03 0.16 -0.05 -0.04 2.28 2.31 2vomC1 PRO 178 HB3 -0.04 0.06 0.03 -0.04 2.02 2.03 2vomC1 PRO 178 HG2 0.00 0.00 0.09 -0.04 2.03 2.09 2vomC1 PRO 178 HG3 0.00 0.10 0.05 -0.04 2.03 2.15 2vomC1 PRO 178 HD2 0.02 0.09 0.25 -0.04 3.68 4.01 2vomC1 PRO 178 HD3 0.01 0.20 0.18 -0.04 3.65 3.99 2vomC1 GLN 179 H 0.02 0.13 -0.22 -0.55 8.47 7.85 2vomC1 GLN 179 HA -0.00 0.16 0.44 -0.75 4.36 4.20 2vomC1 GLN 179 HB2 0.03 -0.05 0.05 -0.04 2.15 2.13 2vomC1 GLN 179 HB3 0.02 0.06 -0.00 -0.04 2.02 2.05 2vomC1 GLN 179 HG2 0.01 0.08 0.02 -0.04 2.40 2.47 2vomC1 GLN 179 HG3 0.01 -0.04 0.04 -0.04 2.39 2.35 2vomC1 GLN 179 HE21 0.01 0.02 0.00 -0.04 6.97 6.96 2vomC1 GLN 179 HE22 0.01 0.03 0.00 -0.04 7.69 7.69 2vomC1 GLN 180 H 0.08 0.12 -0.20 -0.55 8.47 7.92 2vomC1 GLN 180 HA 0.07 0.13 0.57 -0.75 4.36 4.37 2vomC1 GLN 180 HB2 0.24 -0.01 0.06 -0.04 2.15 2.40 2vomC1 GLN 180 HB3 0.10 0.05 0.09 -0.04 2.02 2.22 2vomC1 GLN 180 HG2 0.18 0.01 0.22 -0.04 2.40 2.76 2vomC1 GLN 180 HG3 0.41 0.05 0.07 -0.04 2.39 2.88 2vomC1 GLN 180 HE21 0.14 0.07 0.03 -0.04 6.97 7.17 2vomC1 GLN 180 HE22 0.09 0.02 0.04 -0.04 7.69 7.80 2vomC1 ALA 181 H 0.05 0.37 -0.32 -0.55 8.40 7.94 2vomC1 ALA 181 HA 0.32 -0.01 0.47 -0.75 4.34 4.37 2vomC1 ALA 181 HB3 -0.33 0.05 0.08 -0.04 1.41 1.17 2vomC1 GLN 182 H -0.05 0.64 0.01 -0.55 8.47 8.53 2vomC1 GLN 182 HA -0.07 0.04 0.31 -0.75 4.36 3.88 2vomC1 GLN 182 HB2 -0.05 0.05 0.13 -0.04 2.15 2.24 2vomC1 GLN 182 HB3 -0.02 0.06 0.20 -0.04 2.02 2.22 2vomC1 GLN 182 HG2 -0.01 0.03 0.01 -0.04 2.40 2.40 2vomC1 GLN 182 HG3 0.01 0.01 -0.26 -0.04 2.39 2.11 2vomC1 GLN 182 HE21 0.03 0.06 -0.01 -0.04 6.97 7.01 2vomC1 GLN 182 HE22 0.02 0.03 -0.04 -0.04 7.69 7.66 2vomC1 GLU 183 H 0.03 0.32 -0.47 -0.55 8.60 7.93 2vomC1 GLU 183 HA 0.02 0.06 0.40 -0.75 4.29 4.01 2vomC1 GLU 183 HB2 0.01 0.11 0.14 -0.04 2.09 2.31 2vomC1 GLU 183 HB3 0.02 0.08 0.12 -0.04 1.99 2.17 2vomC1 GLU 183 HG2 -0.02 -0.04 -0.15 -0.04 2.34 2.08 2vomC1 GLU 183 HG3 -0.01 0.02 0.03 -0.04 2.34 2.34 2vomC1 VAL 184 H 0.03 0.41 -0.18 -0.55 8.24 7.95 2vomC1 VAL 184 HA -0.10 0.01 0.48 -0.75 4.13 3.77 2vomC1 VAL 184 HB -0.33 0.13 0.12 -0.04 2.12 1.99 2vomC1 VAL 184 HG13 -0.89 -0.03 -0.12 -0.04 0.97 -0.11 2vomC1 VAL 184 HG23 -0.07 0.02 0.03 -0.04 0.95 0.89 2vomC1 HIS 185 H 0.22 0.59 -0.11 -0.55 8.41 8.57 2vomC1 HIS 185 HA -0.00 -0.01 0.39 -0.75 4.63 4.25 2vomC1 HIS 185 HB2 0.02 -0.02 0.01 -0.04 3.26 3.23 2vomC1 HIS 185 HB3 0.03 0.25 -0.06 -0.04 3.20 3.38 2vomC1 HIS 185 HD2 0.11 -0.01 -0.00 -0.04 6.97 7.03 2vomC1 HIS 185 HE1 0.16 -0.12 -0.65 -0.04 7.75 7.10 2vomC1 GLU 186 H 0.09 0.50 -0.27 -0.55 8.60 8.37 2vomC1 GLU 186 HA 0.06 0.10 0.46 -0.75 4.29 4.16 2vomC1 GLU 186 HB2 0.05 0.09 0.12 -0.04 2.09 2.30 2vomC1 GLU 186 HB3 0.04 0.07 0.10 -0.04 1.99 2.16 2vomC1 GLU 186 HG2 0.04 -0.04 -0.10 -0.04 2.34 2.20 2vomC1 GLU 186 HG3 0.03 0.02 0.03 -0.04 2.34 2.39 2vomC1 LYS 187 H 0.06 0.36 -0.22 -0.55 8.42 8.06 2vomC1 LYS 187 HA 0.15 0.05 0.47 -0.75 4.32 4.24 2vomC1 LYS 187 HB2 0.04 0.09 0.16 -0.04 1.87 2.12 2vomC1 LYS 187 HB3 0.24 -0.08 -0.00 -0.04 1.79 1.91 2vomC1 LYS 187 HG2 0.03 0.23 0.10 -0.04 1.46 1.78 2vomC1 LYS 187 HG3 -0.01 -0.11 0.01 -0.04 1.46 1.30 2vomC1 LYS 187 HD2 0.14 -0.04 0.01 -0.04 1.69 1.76 2vomC1 LYS 187 HD3 0.10 0.03 -0.01 -0.04 1.68 1.76 2vomC1 LYS 187 HE2 0.03 0.03 -0.01 -0.04 2.99 2.99 2vomC1 LYS 187 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.90 2vomC1 LEU 188 H 0.09 0.55 -0.18 -0.55 8.37 8.27 2vomC1 LEU 188 HA 0.27 -0.02 0.39 -0.75 4.35 4.24 2vomC1 LEU 188 HB2 -0.02 0.14 0.18 -0.04 1.64 1.90 2vomC1 LEU 188 HB3 0.02 0.06 -0.06 -0.04 1.64 1.62 2vomC1 LEU 188 HG 0.02 -0.00 -0.06 -0.04 1.64 1.56 2vomC1 LEU 188 HD13 0.09 -0.00 -0.10 -0.04 0.93 0.88 2vomC1 LEU 188 HD23 -0.12 -0.01 -0.15 -0.04 0.89 0.57 2vomC1 ARG 189 H 0.06 0.63 -0.07 -0.55 8.46 8.53 2vomC1 ARG 189 HA 0.01 0.04 0.40 -0.75 4.34 4.03 2vomC1 ARG 189 HB2 0.04 0.13 0.18 -0.04 1.90 2.20 2vomC1 ARG 189 HB3 0.03 0.01 0.10 -0.04 1.80 1.90 2vomC1 ARG 189 HG2 -0.02 -0.18 -0.05 -0.04 1.67 1.39 2vomC1 ARG 189 HG3 -0.02 0.16 0.17 -0.04 1.67 1.94 2vomC1 ARG 189 HD2 0.01 -0.12 -0.03 -0.04 3.22 3.04 2vomC1 ARG 189 HD3 0.00 0.14 -0.02 -0.04 3.22 3.31 2vomC1 GLY 190 H 0.07 0.40 -0.46 -0.55 8.43 7.90 2vomC1 GLY 190 HA2 -0.02 0.01 0.39 -0.51 4.01 3.87 2vomC1 GLY 190 HA3 0.04 0.05 0.29 -0.51 4.01 3.88 2vomC1 TRP 191 H 0.14 0.48 -0.22 -0.55 7.97 7.82 2vomC1 TRP 191 HA -0.35 -0.00 0.43 -0.75 4.62 3.94 2vomC1 TRP 191 HB2 -0.95 0.01 0.11 -0.04 3.23 2.36 2vomC1 TRP 191 HB3 -0.29 0.14 0.13 -0.04 3.23 3.18 2vomC1 TRP 191 HD1 -1.56 -0.03 -0.02 -0.04 7.22 5.57 2vomC1 TRP 191 HE1 -0.19 -0.02 -0.05 -0.04 10.20 9.90 2vomC1 TRP 191 HE3 -0.17 0.07 -0.38 -0.04 7.59 7.07 2vomC1 TRP 191 HZ2 -0.02 -0.01 -0.04 -0.04 7.44 7.32 2vomC1 TRP 191 HZ3 0.01 0.03 -0.16 -0.04 7.13 6.97 2vomC1 TRP 191 HH2 0.05 0.03 -0.09 -0.04 7.19 7.15 2vomC1 LEU 192 H 0.13 0.56 -0.10 -0.55 8.37 8.41 2vomC1 LEU 192 HA -0.10 -0.00 0.36 -0.75 4.35 3.85 2vomC1 LEU 192 HB2 -0.11 0.19 0.17 -0.04 1.64 1.86 2vomC1 LEU 192 HB3 -0.31 -0.09 -0.09 -0.04 1.64 1.11 2vomC1 LEU 192 HG 0.09 0.08 -0.01 -0.04 1.64 1.75 2vomC1 LEU 192 HD13 -0.16 0.02 -0.10 -0.04 0.93 0.65 2vomC1 LEU 192 HD23 -0.37 -0.02 -0.08 -0.04 0.89 0.38 2vomC1 LYS 193 H -0.12 0.60 -0.21 -0.55 8.42 8.13 2vomC1 LYS 193 HA -0.16 0.04 0.23 -0.75 4.32 3.68 2vomC1 LYS 193 HB2 -0.09 0.06 0.10 -0.04 1.87 1.90 2vomC1 LYS 193 HB3 -0.11 0.15 0.13 -0.04 1.79 1.92 2vomC1 LYS 193 HG2 -0.10 0.01 -0.22 -0.04 1.46 1.11 2vomC1 LYS 193 HG3 -0.09 -0.13 -0.02 -0.04 1.46 1.17 2vomC1 LYS 193 HD2 -0.05 0.04 -0.02 -0.04 1.69 1.62 2vomC1 LYS 193 HD3 -0.05 0.01 -0.03 -0.04 1.68 1.57 2vomC1 LYS 193 HE2 -0.05 -0.05 0.00 -0.04 2.99 2.84 2vomC1 LYS 193 HE3 -0.04 0.00 -0.02 -0.04 2.99 2.90 2vomC1 SER 194 H -0.28 0.48 -0.23 -0.55 8.46 7.89 2vomC1 SER 194 HA -0.22 0.03 0.43 -0.75 4.49 3.98 2vomC1 SER 194 HB2 -0.21 -0.01 0.09 -0.04 3.95 3.78 2vomC1 SER 194 HB3 -0.44 0.04 0.13 -0.04 3.93 3.62 2vomC1 ASN 195 H -0.67 0.49 -0.14 -0.55 8.53 7.65 2vomC1 ASN 195 HA -0.45 0.18 0.95 -0.75 4.76 4.69 2vomC1 ASN 195 HB2 -2.19 0.08 0.01 -0.04 2.88 0.73 2vomC1 ASN 195 HB3 -0.97 -0.05 0.03 -0.04 2.79 1.76 2vomC1 ASN 195 HD21 -1.23 -0.09 -0.06 -0.04 7.03 5.61 2vomC1 ASN 195 HD22 -2.49 0.29 0.07 -0.04 7.74 5.57 2vomC1 VAL 196 H -0.37 0.53 0.02 -0.55 8.24 7.87 2vomC1 VAL 196 HA -0.13 0.22 1.04 -0.75 4.13 4.50 2vomC1 VAL 196 HB -0.38 -0.04 0.20 -0.04 2.12 1.87 2vomC1 VAL 196 HG13 -0.19 -0.02 -0.06 -0.04 0.97 0.66 2vomC1 VAL 196 HG23 -0.19 -0.00 -0.11 -0.04 0.95 0.61 2vomC1 SER 197 H -0.24 0.47 0.25 -0.55 8.46 8.40 2vomC1 SER 197 HA -0.12 0.16 0.38 -0.75 4.49 4.16 2vomC1 SER 197 HB2 -0.07 -0.08 0.20 -0.04 3.95 3.96 2vomC1 SER 197 HB3 -0.08 0.39 0.05 -0.04 3.93 4.25 2vomC1 ASP 198 H -0.08 0.20 0.19 -0.55 8.40 8.16 2vomC1 ASP 198 HA -0.09 0.12 0.51 -0.75 4.63 4.42 2vomC1 ASP 198 HB2 -0.05 -0.04 0.13 -0.04 2.71 2.71 2vomC1 ASP 198 HB3 -0.05 0.06 0.02 -0.04 2.70 2.69 2vomC1 ALA 199 H -0.06 0.08 -0.06 -0.55 8.40 7.81 2vomC1 ALA 199 HA -0.03 0.13 0.36 -0.75 4.34 4.05 2vomC1 ALA 199 HB3 -0.02 0.02 0.03 -0.04 1.41 1.40 2vomC1 VAL 200 H -0.12 0.04 -0.35 -0.55 8.24 7.25 2vomC1 VAL 200 HA -0.11 0.08 0.36 -0.75 4.13 3.70 2vomC1 VAL 200 HB -0.35 0.02 0.04 -0.04 2.12 1.79 2vomC1 VAL 200 HG13 -1.04 0.02 -0.18 -0.04 0.97 -0.28 2vomC1 VAL 200 HG23 -0.17 -0.01 -0.05 -0.04 0.95 0.68 2vomC1 ALA 201 H -0.17 0.44 -0.20 -0.55 8.40 7.92 2vomC1 ALA 201 HA -0.15 0.00 0.38 -0.75 4.34 3.82 2vomC1 ALA 201 HB3 -0.10 0.00 0.05 -0.04 1.41 1.32 2vomC1 GLN 202 H -0.06 0.45 -0.28 -0.55 8.47 8.03 2vomC1 GLN 202 HA -0.02 0.06 0.45 -0.75 4.36 4.10 2vomC1 GLN 202 HB2 -0.03 0.20 0.14 -0.04 2.15 2.42 2vomC1 GLN 202 HB3 -0.01 0.01 -0.07 -0.04 2.02 1.90 2vomC1 GLN 202 HG2 -0.02 -0.05 0.00 -0.04 2.40 2.30 2vomC1 GLN 202 HG3 -0.02 -0.10 -0.03 -0.04 2.39 2.21 2vomC1 GLN 202 HE21 0.01 0.06 -0.02 -0.04 6.97 6.97 2vomC1 GLN 202 HE22 -0.00 -0.08 -0.04 -0.04 7.69 7.53 2vomC1 SER 203 H -0.02 0.29 -0.19 -0.55 8.46 7.98 2vomC1 SER 203 HA 0.03 0.23 0.88 -0.75 4.49 4.88 2vomC1 SER 203 HB2 0.05 -0.05 0.07 -0.04 3.95 3.98 2vomC1 SER 203 HB3 0.02 -0.06 -0.01 -0.04 3.93 3.84 2vomC1 THR 204 H -0.02 0.39 -0.09 -0.55 8.28 8.02 2vomC1 THR 204 HA 0.10 0.09 0.59 -0.75 4.39 4.41 2vomC1 THR 204 HB -0.05 0.00 0.08 -0.04 4.32 4.31 2vomC1 THR 204 HG23 0.18 0.01 -0.19 -0.04 1.22 1.19 2vomC1 ARG 205 H 0.05 0.19 0.24 -0.55 8.46 8.39 2vomC1 ARG 205 HA 0.03 0.13 0.49 -0.75 4.34 4.24 2vomC1 ARG 205 HB2 -0.11 -0.03 0.17 -0.04 1.90 1.88 2vomC1 ARG 205 HB3 -0.09 -0.10 -0.12 -0.04 1.80 1.45 2vomC1 ARG 205 HG2 0.05 0.11 0.02 -0.04 1.67 1.81 2vomC1 ARG 205 HG3 0.05 0.01 -0.05 -0.04 1.67 1.65 2vomC1 ARG 205 HD2 0.10 -0.07 0.06 -0.04 3.22 3.27 2vomC1 ARG 205 HD3 0.06 0.08 0.07 -0.04 3.22 3.39 2vomC1 ILE 206 H 0.05 0.27 0.13 -0.55 8.25 8.15 2vomC1 ILE 206 HA -0.01 0.21 0.94 -0.75 4.18 4.57 2vomC1 ILE 206 HB 0.10 0.16 0.27 -0.04 1.89 2.38 2vomC1 ILE 206 HG12 0.01 -0.05 -0.17 -0.04 1.49 1.25 2vomC1 ILE 206 HG13 0.03 0.26 -0.22 -0.04 1.21 1.23 2vomC1 ILE 206 HG23 -0.32 -0.06 -0.08 -0.04 0.93 0.44 2vomC1 ILE 206 HD13 0.00 -0.02 -0.03 -0.04 0.88 0.79 2vomC1 ILE 207 H 0.00 0.71 0.16 -0.55 8.25 8.58 2vomC1 ILE 207 HA 0.10 0.11 0.77 -0.75 4.18 4.40 2vomC1 ILE 207 HB 0.03 -0.06 -0.64 -0.04 1.89 1.18 2vomC1 ILE 207 HG12 -0.04 0.24 -0.21 -0.04 1.49 1.43 2vomC1 ILE 207 HG13 0.06 -0.16 -0.45 -0.04 1.21 0.61 2vomC1 ILE 207 HG23 -0.06 0.03 -0.41 -0.04 0.93 0.44 2vomC1 ILE 207 HD13 0.01 0.02 -0.43 -0.04 0.88 0.43 2vomC1 TYR 208 H 0.19 0.72 0.32 -0.55 8.29 8.98 2vomC1 TYR 208 HA 0.39 0.10 0.81 -0.75 4.56 5.10 2vomC1 TYR 208 HB2 0.09 0.06 0.11 -0.04 3.06 3.28 2vomC1 TYR 208 HB3 0.35 0.08 0.21 -0.04 2.98 3.58 2vomC1 TYR 208 HD2 0.42 0.08 -0.05 -0.04 7.15 7.55 2vomC1 TYR 208 HE2 0.16 0.10 -0.12 -0.04 6.85 6.95 2vomC1 GLY 209 H -0.22 0.83 0.36 -0.55 8.43 8.85 2vomC1 GLY 209 HA2 -0.09 0.27 0.88 -0.51 4.01 4.56 2vomC1 GLY 209 HA3 -0.18 -0.06 0.24 -0.51 4.01 3.50 2vomC1 GLY 210 H -1.85 0.05 -0.12 -0.55 8.43 5.96 2vomC1 GLY 210 HA2 -0.38 0.09 0.66 -0.51 4.01 3.87 2vomC1 GLY 210 HA3 -0.60 -0.02 0.34 -0.51 4.01 3.22 2vomC1 SER 211 H -0.07 0.06 0.11 -0.55 8.46 8.02 2vomC1 SER 211 HA -0.03 -0.00 0.45 -0.75 4.49 4.15 2vomC1 SER 211 HB2 -0.04 0.00 0.12 -0.04 3.95 3.99 2vomC1 SER 211 HB3 0.01 0.02 0.13 -0.04 3.93 4.05 2vomC1 VAL 212 H -0.02 0.14 0.18 -0.55 8.24 8.00 2vomC1 VAL 212 HA -0.04 0.13 0.75 -0.75 4.13 4.22 2vomC1 VAL 212 HB -0.16 -0.07 0.01 -0.04 2.12 1.85 2vomC1 VAL 212 HG13 -0.87 0.02 -0.15 -0.04 0.97 -0.08 2vomC1 VAL 212 HG23 0.13 0.12 -0.35 -0.04 0.95 0.82 2vomC1 THR 213 H -0.07 0.14 0.13 -0.55 8.28 7.93 2vomC1 THR 213 HA -0.03 0.26 0.89 -0.75 4.39 4.76 2vomC1 THR 213 HB -0.01 0.02 0.14 -0.04 4.32 4.42 2vomC1 THR 213 HG23 -0.01 0.04 -0.19 -0.04 1.22 1.01 2vomC1 GLY 214 H -0.01 0.21 0.12 -0.55 8.43 8.20 2vomC1 GLY 214 HA2 -0.03 0.17 0.31 -0.51 4.01 3.94 2vomC1 GLY 214 HA3 -0.01 0.11 0.31 -0.51 4.01 3.90 2vomC1 ALA 215 H -0.02 -0.07 -0.40 -0.55 8.40 7.37 2vomC1 ALA 215 HA -0.01 0.25 0.58 -0.75 4.34 4.41 2vomC1 ALA 215 HB3 -0.01 0.01 0.02 -0.04 1.41 1.39 2vomC1 THR 216 H -0.03 0.13 -0.21 -0.55 8.28 7.62 2vomC1 THR 216 HA -0.00 0.30 1.05 -0.75 4.39 4.98 2vomC1 THR 216 HB 0.00 0.05 0.10 -0.04 4.32 4.43 2vomC1 THR 216 HG23 0.00 0.01 -0.14 -0.04 1.22 1.05 2vomC1 CYS 217 H -0.07 0.51 0.06 -0.55 8.50 8.45 2vomC1 CYS 217 HA -0.16 -0.00 0.34 -0.75 4.58 4.00 2vomC1 CYS 217 HB2 -0.06 0.09 -0.00 -0.04 2.97 2.96 2vomC1 CYS 217 HB3 -0.27 -0.06 -0.01 -0.04 2.97 2.59 2vomC1 LYS 218 H 0.02 0.10 -0.36 -0.55 8.42 7.63 2vomC1 LYS 218 HA 0.05 0.30 0.40 -0.75 4.32 4.32 2vomC1 LYS 218 HB2 0.01 -0.03 0.04 -0.04 1.87 1.85 2vomC1 LYS 218 HB3 0.02 -0.04 -0.03 -0.04 1.79 1.69 2vomC1 LYS 218 HG2 -0.00 -0.05 -0.00 -0.04 1.46 1.36 2vomC1 LYS 218 HG3 -0.00 0.10 0.04 -0.04 1.46 1.56 2vomC1 LYS 218 HD2 0.00 0.13 0.08 -0.04 1.69 1.87 2vomC1 LYS 218 HD3 0.00 -0.07 0.01 -0.04 1.68 1.58 2vomC1 LYS 218 HE2 -0.01 -0.10 0.01 -0.04 2.99 2.84 2vomC1 LYS 218 HE3 -0.02 0.09 0.02 -0.04 2.99 3.04 2vomC1 GLU 219 H 0.03 0.10 -0.15 -0.55 8.60 8.04 2vomC1 GLU 219 HA 0.02 0.12 0.39 -0.75 4.29 4.07 2vomC1 GLU 219 HB2 0.02 0.00 0.13 -0.04 2.09 2.19 2vomC1 GLU 219 HB3 0.02 -0.00 0.10 -0.04 1.99 2.07 2vomC1 GLU 219 HG2 0.01 -0.02 -0.06 -0.04 2.34 2.23 2vomC1 GLU 219 HG3 0.01 0.05 0.05 -0.04 2.34 2.40 2vomC1 LEU 220 H 0.09 0.36 -0.11 -0.55 8.37 8.17 2vomC1 LEU 220 HA 0.01 -0.06 0.45 -0.75 4.35 3.99 2vomC1 LEU 220 HB2 0.35 0.06 0.11 -0.04 1.64 2.12 2vomC1 LEU 220 HB3 0.40 0.01 -0.02 -0.04 1.64 1.99 2vomC1 LEU 220 HG 0.02 -0.02 0.05 -0.04 1.64 1.65 2vomC1 LEU 220 HD13 0.13 -0.01 -0.09 -0.04 0.93 0.93 2vomC1 LEU 220 HD23 -0.33 -0.02 0.01 -0.04 0.89 0.51 2vomC1 ALA 221 H 0.33 0.62 -0.14 -0.55 8.40 8.66 2vomC1 ALA 221 HA 0.10 0.03 0.35 -0.75 4.34 4.07 2vomC1 ALA 221 HB3 0.19 0.01 -0.04 -0.04 1.41 1.53 2vomC1 SER 222 H 0.05 0.24 -0.46 -0.55 8.46 7.74 2vomC1 SER 222 HA -0.01 0.11 0.46 -0.75 4.49 4.29 2vomC1 SER 222 HB2 -0.00 -0.10 0.11 -0.04 3.95 3.92 2vomC1 SER 222 HB3 0.00 0.07 0.11 -0.04 3.93 4.08 2vomC1 GLN 223 H 0.00 0.38 -0.39 -0.55 8.47 7.91 2vomC1 GLN 223 HA -0.01 -0.00 0.50 -0.75 4.36 4.09 2vomC1 GLN 223 HB2 -0.08 0.12 0.21 -0.04 2.15 2.37 2vomC1 GLN 223 HB3 -0.06 -0.18 0.08 -0.04 2.02 1.82 2vomC1 GLN 223 HG2 -0.03 0.22 0.20 -0.04 2.40 2.75 2vomC1 GLN 223 HG3 -0.09 -0.10 0.10 -0.04 2.39 2.26 2vomC1 GLN 223 HE21 -0.01 -0.07 -0.07 -0.04 6.97 6.78 2vomC1 GLN 223 HE22 -0.01 0.24 -0.05 -0.04 7.69 7.83 2vomC1 PRO 224 HA 0.01 0.15 0.38 -0.51 4.44 4.48 2vomC1 PRO 224 HB2 0.01 -0.08 0.07 -0.04 2.28 2.25 2vomC1 PRO 224 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 2vomC1 PRO 224 HG2 0.00 -0.04 0.11 -0.04 2.03 2.06 2vomC1 PRO 224 HG3 0.00 0.11 0.15 -0.04 2.03 2.25 2vomC1 PRO 224 HD2 -0.00 -0.04 0.21 -0.04 3.68 3.81 2vomC1 PRO 224 HD3 -0.00 0.21 0.33 -0.04 3.65 4.15 2vomC1 ASP 225 H 0.01 -0.04 -0.25 -0.55 8.40 7.57 2vomC1 ASP 225 HA 0.06 0.36 0.97 -0.75 4.63 5.26 2vomC1 ASP 225 HB2 0.08 -0.10 -0.05 -0.04 2.71 2.61 2vomC1 ASP 225 HB3 0.12 0.03 -0.02 -0.04 2.70 2.80 2vomC1 VAL 226 H -0.01 0.58 -0.19 -0.55 8.24 8.06 2vomC1 VAL 226 HA 0.02 0.13 0.86 -0.75 4.13 4.38 2vomC1 VAL 226 HB -0.09 0.29 0.24 -0.04 2.12 2.52 2vomC1 VAL 226 HG13 -0.17 -0.07 -0.07 -0.04 0.97 0.62 2vomC1 VAL 226 HG23 -0.52 -0.08 -0.06 -0.04 0.95 0.25 2vomC1 ASP 227 H 0.08 0.56 0.23 -0.55 8.40 8.72 2vomC1 ASP 227 HA 0.13 0.30 0.81 -0.75 4.63 5.12 2vomC1 ASP 227 HB2 0.02 -0.17 -0.05 -0.04 2.71 2.47 2vomC1 ASP 227 HB3 0.07 0.09 0.07 -0.04 2.70 2.88 2vomC1 GLY 228 H -0.29 0.15 -0.04 -0.55 8.43 7.70 2vomC1 GLY 228 HA2 -1.38 0.02 0.29 -0.51 4.01 2.44 2vomC1 GLY 228 HA3 -0.61 0.45 0.85 -0.51 4.01 4.19 2vomC1 PHE 229 H -0.14 0.58 0.44 -0.55 8.34 8.66 2vomC1 PHE 229 HA 0.12 0.13 0.97 -0.75 4.62 5.08 2vomC1 PHE 229 HB2 0.06 -0.04 -0.07 -0.04 3.15 3.07 2vomC1 PHE 229 HB3 0.11 0.02 -0.07 -0.04 3.06 3.08 2vomC1 PHE 229 HD2 0.19 0.05 -0.07 -0.04 7.28 7.41 2vomC1 PHE 229 HE2 0.27 0.01 -0.09 -0.04 7.38 7.53 2vomC1 PHE 229 HZ 0.16 0.10 0.02 -0.04 7.32 7.56 2vomC1 LEU 230 H 0.21 0.67 0.04 -0.55 8.37 8.75 2vomC1 LEU 230 HA 0.13 0.16 0.74 -0.75 4.35 4.62 2vomC1 LEU 230 HB2 0.07 0.02 -0.17 -0.04 1.64 1.52 2vomC1 LEU 230 HB3 0.05 -0.06 0.06 -0.04 1.64 1.65 2vomC1 LEU 230 HG 0.09 -0.01 -0.19 -0.04 1.64 1.49 2vomC1 LEU 230 HD13 0.06 0.03 -0.16 -0.04 0.93 0.82 2vomC1 LEU 230 HD23 0.09 -0.02 -0.13 -0.04 0.89 0.79 2vomC1 VAL 231 H 0.19 0.79 0.13 -0.55 8.24 8.80 2vomC1 VAL 231 HA 0.09 0.07 0.63 -0.75 4.13 4.17 2vomC1 VAL 231 HB 0.25 0.02 0.04 -0.04 2.12 2.39 2vomC1 VAL 231 HG13 0.12 -0.02 -0.17 -0.04 0.97 0.87 2vomC1 VAL 231 HG23 0.24 0.05 -0.15 -0.04 0.95 1.05 2vomC1 GLY 232 H 0.04 0.05 0.12 -0.55 8.43 8.09 2vomC1 GLY 232 HA2 0.05 0.34 0.74 -0.51 4.01 4.64 2vomC1 GLY 232 HA3 0.03 -0.05 0.41 -0.51 4.01 3.90 2vomC1 GLY 233 H 0.01 0.13 0.14 -0.55 8.43 8.16 2vomC1 GLY 233 HA2 -0.00 0.14 0.31 -0.51 4.01 3.94 2vomC1 GLY 233 HA3 -0.00 0.04 0.33 -0.51 4.01 3.87 2vomC1 ALA 234 H 0.02 0.07 -0.24 -0.55 8.40 7.70 2vomC1 ALA 234 HA 0.02 0.04 0.40 -0.75 4.34 4.05 2vomC1 ALA 234 HB3 0.06 -0.00 0.04 -0.04 1.41 1.47 2vomC1 SER 235 H 0.02 0.62 -0.47 -0.55 8.46 8.09 2vomC1 SER 235 HA -0.24 0.05 0.36 -0.75 4.49 3.91 2vomC1 SER 235 HB2 -0.33 -0.03 -0.05 -0.04 3.95 3.51 2vomC1 SER 235 HB3 -0.06 -0.06 -0.08 -0.04 3.93 3.69 2vomC1 LEU 236 H -0.08 0.33 -0.43 -0.55 8.37 7.64 2vomC1 LEU 236 HA -0.42 0.16 0.61 -0.75 4.35 3.95 2vomC1 LEU 236 HB2 -0.11 0.10 0.04 -0.04 1.64 1.62 2vomC1 LEU 236 HB3 -0.20 -0.07 0.07 -0.04 1.64 1.40 2vomC1 LEU 236 HG -0.11 0.01 -0.14 -0.04 1.64 1.37 2vomC1 LEU 236 HD13 -0.07 -0.01 -0.03 -0.04 0.93 0.79 2vomC1 LEU 236 HD23 -0.43 0.02 -0.10 -0.04 0.89 0.34 2vomC1 LYS 237 H -0.03 0.30 -0.26 -0.55 8.42 7.87 2vomC1 LYS 237 HA -0.05 0.29 0.94 -0.75 4.32 4.75 2vomC1 LYS 237 HB2 -0.01 -0.01 0.15 -0.04 1.87 1.96 2vomC1 LYS 237 HB3 -0.03 0.05 -0.04 -0.04 1.79 1.73 2vomC1 LYS 237 HG2 0.01 0.12 0.13 -0.04 1.46 1.68 2vomC1 LYS 237 HG3 0.03 -0.23 0.01 -0.04 1.46 1.23 2vomC1 LYS 237 HD2 0.01 -0.10 0.01 -0.04 1.69 1.57 2vomC1 LYS 237 HD3 -0.00 0.02 0.01 -0.04 1.68 1.67 2vomC1 LYS 237 HE2 -0.02 0.06 -0.07 -0.04 2.99 2.92 2vomC1 LYS 237 HE3 -0.02 0.11 -0.15 -0.04 2.99 2.90 2vomC1 PRO 238 HA 0.05 0.16 0.40 -0.51 4.44 4.54 2vomC1 PRO 238 HB2 0.01 -0.01 0.02 -0.04 2.28 2.25 2vomC1 PRO 238 HB3 0.01 0.10 0.09 -0.04 2.02 2.18 2vomC1 PRO 238 HG2 -0.01 0.05 0.08 -0.04 2.03 2.11 2vomC1 PRO 238 HG3 -0.01 0.11 0.07 -0.04 2.03 2.16 2vomC1 PRO 238 HD2 -0.01 0.05 0.20 -0.04 3.68 3.89 2vomC1 PRO 238 HD3 -0.02 0.20 0.24 -0.04 3.65 4.02 2vomC1 GLU 239 H 0.04 0.08 -0.41 -0.55 8.60 7.76 2vomC1 GLU 239 HA 0.02 0.08 0.38 -0.75 4.29 4.01 2vomC1 GLU 239 HB2 0.02 0.04 0.09 -0.04 2.09 2.19 2vomC1 GLU 239 HB3 0.05 0.09 0.04 -0.04 1.99 2.13 2vomC1 GLU 239 HG2 0.03 0.07 -0.15 -0.04 2.34 2.25 2vomC1 GLU 239 HG3 0.01 0.04 0.12 -0.04 2.34 2.46 2vomC1 PHE 240 H 0.20 0.60 -0.31 -0.55 8.34 8.27 2vomC1 PHE 240 HA 0.02 -0.09 0.20 -0.75 4.62 4.00 2vomC1 PHE 240 HB2 0.03 0.15 0.13 -0.04 3.15 3.42 2vomC1 PHE 240 HB3 0.03 0.07 -0.02 -0.04 3.06 3.10 2vomC1 PHE 240 HD2 0.07 -0.04 -0.18 -0.04 7.28 7.08 2vomC1 PHE 240 HE2 0.07 0.02 -0.22 -0.04 7.38 7.20 2vomC1 PHE 240 HZ 0.00 0.11 -0.24 -0.04 7.32 7.15 2vomC1 VAL 241 H 0.08 0.39 -0.36 -0.55 8.24 7.81 2vomC1 VAL 241 HA -0.13 0.09 0.34 -0.75 4.13 3.67 2vomC1 VAL 241 HB 0.01 0.10 0.08 -0.04 2.12 2.27 2vomC1 VAL 241 HG13 -0.01 0.01 -0.11 -0.04 0.97 0.82 2vomC1 VAL 241 HG23 0.07 0.01 -0.04 -0.04 0.95 0.94 2vomC1 ASP 242 H -0.01 0.26 -0.24 -0.55 8.40 7.85 2vomC1 ASP 242 HA -0.02 0.11 0.40 -0.75 4.63 4.36 2vomC1 ASP 242 HB2 -0.01 0.05 0.17 -0.04 2.71 2.88 2vomC1 ASP 242 HB3 -0.01 0.02 0.03 -0.04 2.70 2.69 2vomC1 ILE 243 H -0.07 0.34 -0.27 -0.55 8.25 7.70 2vomC1 ILE 243 HA 0.00 -0.00 0.32 -0.75 4.18 3.75 2vomC1 ILE 243 HB -0.16 0.20 -0.01 -0.04 1.89 1.88 2vomC1 ILE 243 HG12 -0.11 -0.05 -0.36 -0.04 1.49 0.93 2vomC1 ILE 243 HG13 -0.03 0.06 -0.20 -0.04 1.21 1.01 2vomC1 ILE 243 HG23 -0.04 -0.01 -0.20 -0.04 0.93 0.64 2vomC1 ILE 243 HD13 0.04 -0.04 -0.29 -0.04 0.88 0.55 2vomC1 ILE 244 H -0.25 0.46 -0.23 -0.55 8.25 7.67 2vomC1 ILE 244 HA -0.05 -0.00 0.29 -0.75 4.18 3.67 2vomC1 ILE 244 HB -0.17 0.17 0.11 -0.04 1.89 1.97 2vomC1 ILE 244 HG12 -0.37 -0.02 -0.05 -0.04 1.49 1.02 2vomC1 ILE 244 HG13 -0.96 0.07 -0.04 -0.04 1.21 0.24 2vomC1 ILE 244 HG23 -0.04 0.00 -0.17 -0.04 0.93 0.68 2vomC1 ILE 244 HD13 -0.18 -0.02 -0.13 -0.04 0.88 0.51 2vomC1 ASN 245 H -0.02 0.27 -0.63 -0.55 8.53 7.61 2vomC1 ASN 245 HA -0.00 0.12 0.65 -0.75 4.76 4.77 2vomC1 ASN 245 HB2 -0.01 0.05 0.09 -0.04 2.88 2.96 2vomC1 ASN 245 HB3 -0.02 -0.07 0.16 -0.04 2.79 2.82 2vomC1 ASN 245 HD21 -0.02 -0.04 -0.02 -0.04 7.03 6.91 2vomC1 ASN 245 HD22 -0.02 0.09 -0.03 -0.04 7.74 7.74 2vomC1 ALA 246 H 0.13 0.50 -0.61 -0.55 8.40 7.88 2vomC1 ALA 246 HA 0.02 0.00 0.33 -0.75 4.34 3.95 2vomC1 ALA 246 HB3 0.31 -0.03 -0.07 -0.04 1.41 1.58 2vomC1 LYS 247 H -0.37 0.14 -0.36 -0.55 8.42 7.28 2vomC1 LYS 247 HA -0.37 0.16 0.30 -0.75 4.32 3.66 2vomC1 LYS 247 HB2 -1.68 -0.00 -0.02 -0.04 1.87 0.13 2vomC1 LYS 247 HB3 -0.41 0.02 -0.00 -0.04 1.79 1.36 2vomC1 LYS 247 HG2 -0.37 0.04 0.02 -0.04 1.46 1.11 2vomC1 LYS 247 HG3 -0.24 -0.04 0.01 -0.04 1.46 1.15 2vomC1 LYS 247 HD2 -0.30 -0.02 -0.06 -0.04 1.69 1.28 2vomC1 LYS 247 HD3 -0.74 -0.02 -0.07 -0.04 1.68 0.80 2vomC1 LYS 247 HE2 -0.09 -0.09 0.00 -0.04 2.99 2.77 2vomC1 LYS 247 HE3 -0.07 0.17 -0.00 -0.04 2.99 3.04