============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TRP 13 1.040 77.540 61.496 103.575 -99.200 -91.000 TRP6 13 1.020 79.638 61.529 102.491 -99.200 -91.000 PHE 16 1.000 70.207 62.096 105.062 -99.200 -91.000 TYR 28 0.840 58.919 68.148 98.241 -99.200 -91.000 PHE 29 1.000 64.220 76.768 102.105 -99.200 -91.000 PHE 42 1.000 74.927 59.856 107.591 -99.200 -91.000 TYR 46 0.840 71.612 62.614 110.596 -99.200 -91.000 PHE 60 1.000 65.005 64.594 104.265 -99.200 -91.000 PHE 72 1.000 55.461 71.225 89.320 -99.200 -91.000 TRP 79 1.040 58.408 60.588 107.425 -99.200 -91.000 TRP6 79 1.020 59.206 62.219 108.946 -99.200 -91.000 PHE 82 1.000 67.014 57.951 104.724 -99.200 -91.000 PHE 96 1.000 57.193 55.274 105.277 -99.200 -91.000 HIS 99 0.900 55.376 59.499 110.450 -99.200 -91.000 PHE 105 1.000 54.760 64.314 106.562 -99.200 -91.000 PHE 110 1.000 60.262 51.835 104.205 -99.200 -91.000 TYR 112 0.840 63.992 48.620 99.929 -99.200 -91.000 PHE 135 1.000 63.511 56.526 95.163 -99.200 -91.000 HIS 146 0.900 73.836 65.127 90.876 -99.200 -91.000 HIS 147 0.900 75.857 58.509 83.315 -99.200 -91.000 HIS 153 0.900 64.949 63.116 82.255 -99.200 -91.000 TYR 168 0.840 55.645 71.400 69.629 -99.200 -91.000 TYR 187 0.840 66.671 62.240 91.299 -99.200 -91.000 TYR 208 0.840 64.813 67.898 70.152 -99.200 -91.000 TYR 211 0.840 58.362 69.460 75.388 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nvyE1 MET 1 HA 0.00 -0.16 0.25 -0.75 4.52 3.86 2nvyE1 MET 1 HB2 -0.00 0.04 0.11 -0.04 2.15 2.26 2nvyE1 MET 1 HB3 0.00 -0.04 0.00 -0.04 2.03 1.95 2nvyE1 MET 1 HG2 0.00 -0.04 0.05 -0.04 2.63 2.60 2nvyE1 MET 1 HG3 0.00 0.02 0.05 -0.04 2.56 2.59 2nvyE1 MET 1 HE3 -0.00 0.01 0.02 -0.04 2.10 2.09 2nvyE1 ASP 2 H 0.00 0.03 0.13 -0.55 8.40 8.01 2nvyE1 ASP 2 HA 0.00 0.21 0.68 -0.75 4.63 4.77 2nvyE1 ASP 2 HB2 0.00 -0.00 0.01 -0.04 2.71 2.68 2nvyE1 ASP 2 HB3 0.00 -0.08 0.15 -0.04 2.70 2.73 2nvyE1 GLN 3 H 0.00 0.02 0.08 -0.55 8.47 8.03 2nvyE1 GLN 3 HA 0.01 0.07 0.32 -0.75 4.36 4.00 2nvyE1 GLN 3 HB2 0.01 -0.24 0.22 -0.04 2.15 2.10 2nvyE1 GLN 3 HB3 0.01 0.09 0.08 -0.04 2.02 2.15 2nvyE1 GLN 3 HG2 0.01 0.08 -0.27 -0.04 2.40 2.17 2nvyE1 GLN 3 HG3 0.01 0.10 -0.49 -0.04 2.39 1.97 2nvyE1 GLN 3 HE21 0.01 0.02 -0.02 -0.04 6.97 6.94 2nvyE1 GLN 3 HE22 0.01 0.07 -0.08 -0.04 7.69 7.65 2nvyE1 GLU 4 H 0.01 0.12 0.15 -0.55 8.60 8.33 2nvyE1 GLU 4 HA 0.01 0.09 0.46 -0.75 4.29 4.10 2nvyE1 GLU 4 HB2 0.02 -0.02 0.15 -0.04 2.09 2.19 2nvyE1 GLU 4 HB3 0.02 0.04 0.08 -0.04 1.99 2.08 2nvyE1 GLU 4 HG2 0.01 -0.05 0.16 -0.04 2.34 2.42 2nvyE1 GLU 4 HG3 0.01 0.06 0.07 -0.04 2.34 2.44 2nvyE1 ASN 5 H 0.02 0.10 0.03 -0.55 8.53 8.12 2nvyE1 ASN 5 HA 0.02 0.01 0.26 -0.75 4.76 4.30 2nvyE1 ASN 5 HB2 0.02 -0.04 0.06 -0.04 2.88 2.88 2nvyE1 ASN 5 HB3 0.01 0.10 -0.01 -0.04 2.79 2.86 2nvyE1 ASN 5 HD21 0.01 0.27 -0.54 -0.04 7.03 6.73 2nvyE1 ASN 5 HD22 0.01 0.03 -0.21 -0.04 7.74 7.52 2nvyE1 GLU 6 H 0.01 0.40 -0.43 -0.55 8.60 8.04 2nvyE1 GLU 6 HA 0.02 0.05 0.39 -0.75 4.29 3.99 2nvyE1 GLU 6 HB2 0.01 0.09 0.09 -0.04 2.09 2.23 2nvyE1 GLU 6 HB3 0.01 0.08 0.12 -0.04 1.99 2.16 2nvyE1 GLU 6 HG2 0.00 -0.02 -0.02 -0.04 2.34 2.27 2nvyE1 GLU 6 HG3 0.01 -0.04 -0.14 -0.04 2.34 2.13 2nvyE1 ARG 7 H 0.02 0.33 0.15 -0.55 8.46 8.41 2nvyE1 ARG 7 HA 0.05 0.03 0.60 -0.75 4.34 4.27 2nvyE1 ARG 7 HB2 0.03 -0.02 0.10 -0.04 1.90 1.97 2nvyE1 ARG 7 HB3 0.03 0.02 0.14 -0.04 1.80 1.95 2nvyE1 ARG 7 HG2 0.02 0.15 0.21 -0.04 1.67 2.00 2nvyE1 ARG 7 HG3 0.02 -0.01 -0.12 -0.04 1.67 1.52 2nvyE1 ARG 7 HD2 0.02 -0.00 -0.02 -0.04 3.22 3.17 2nvyE1 ARG 7 HD3 0.02 0.01 0.02 -0.04 3.22 3.23 2nvyE1 ASN 8 H 0.03 0.64 -0.26 -0.55 8.53 8.39 2nvyE1 ASN 8 HA 0.03 -0.01 0.35 -0.75 4.76 4.37 2nvyE1 ASN 8 HB2 0.02 -0.03 -0.51 -0.04 2.88 2.33 2nvyE1 ASN 8 HB3 0.03 0.09 -0.11 -0.04 2.79 2.76 2nvyE1 ASN 8 HD21 0.02 0.01 -0.02 -0.04 7.03 7.00 2nvyE1 ASN 8 HD22 0.02 -0.05 -0.09 -0.04 7.74 7.58 2nvyE1 ILE 9 H 0.05 0.48 -0.47 -0.55 8.25 7.77 2nvyE1 ILE 9 HA 0.09 0.04 0.66 -0.75 4.18 4.22 2nvyE1 ILE 9 HB 0.06 0.36 0.25 -0.04 1.89 2.53 2nvyE1 ILE 9 HG12 0.11 -0.05 0.02 -0.04 1.49 1.53 2nvyE1 ILE 9 HG13 0.06 -0.05 0.02 -0.04 1.21 1.21 2nvyE1 ILE 9 HG23 0.19 -0.03 -0.21 -0.04 0.93 0.84 2nvyE1 ILE 9 HD13 0.03 0.05 -0.04 -0.04 0.88 0.88 2nvyE1 SER 10 H 0.09 0.29 0.03 -0.55 8.46 8.32 2nvyE1 SER 10 HA 0.36 0.01 0.35 -0.75 4.49 4.46 2nvyE1 SER 10 HB2 0.13 0.03 0.22 -0.04 3.95 4.29 2nvyE1 SER 10 HB3 0.12 0.09 0.16 -0.04 3.93 4.25 2nvyE1 ARG 11 H 0.05 0.51 -0.21 -0.55 8.46 8.25 2nvyE1 ARG 11 HA -0.04 0.05 0.61 -0.75 4.34 4.20 2nvyE1 ARG 11 HB2 0.01 0.09 0.06 -0.04 1.90 2.03 2nvyE1 ARG 11 HB3 -0.01 -0.03 -0.04 -0.04 1.80 1.68 2nvyE1 ARG 11 HG2 -0.02 0.00 0.03 -0.04 1.67 1.64 2nvyE1 ARG 11 HG3 0.01 0.07 -0.00 -0.04 1.67 1.71 2nvyE1 ARG 11 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.13 2nvyE1 ARG 11 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.14 2nvyE1 LEU 12 H 0.01 0.33 -0.20 -0.55 8.37 7.96 2nvyE1 LEU 12 HA -0.02 -0.03 0.36 -0.75 4.35 3.90 2nvyE1 LEU 12 HB2 0.03 0.01 0.15 -0.04 1.64 1.79 2nvyE1 LEU 12 HB3 0.04 0.15 0.11 -0.04 1.64 1.90 2nvyE1 LEU 12 HG -0.04 0.02 -0.06 -0.04 1.64 1.52 2nvyE1 LEU 12 HD13 0.05 -0.03 -0.03 -0.04 0.93 0.89 2nvyE1 LEU 12 HD23 0.08 -0.01 -0.07 -0.04 0.89 0.85 2nvyE1 TRP 13 H -0.05 0.30 -0.54 -0.55 7.97 7.14 2nvyE1 TRP 13 HA -1.18 0.11 0.55 -0.75 4.62 3.35 2nvyE1 TRP 13 HB2 -1.21 -0.00 -0.05 -0.04 3.23 1.93 2nvyE1 TRP 13 HB3 -0.38 -0.00 0.12 -0.04 3.23 2.93 2nvyE1 TRP 13 HD1 -0.48 -0.00 -0.00 -0.04 7.22 6.70 2nvyE1 TRP 13 HE1 -0.01 0.58 -0.00 -0.04 10.20 10.72 2nvyE1 TRP 13 HE3 -0.11 -0.00 0.12 -0.04 7.59 7.55 2nvyE1 TRP 13 HZ2 -0.01 0.09 -0.01 -0.04 7.44 7.46 2nvyE1 TRP 13 HZ3 -0.04 -0.02 0.05 -0.04 7.13 7.08 2nvyE1 TRP 13 HH2 -0.02 -0.02 0.04 -0.04 7.19 7.15 2nvyE1 ARG 14 H -0.39 0.61 0.13 -0.55 8.46 8.26 2nvyE1 ARG 14 HA -0.92 0.04 0.59 -0.75 4.34 3.29 2nvyE1 ARG 14 HB2 -0.31 0.07 0.34 -0.04 1.90 1.96 2nvyE1 ARG 14 HB3 -0.31 0.27 0.11 -0.04 1.80 1.84 2nvyE1 ARG 14 HG2 -0.63 -0.05 0.11 -0.04 1.67 1.06 2nvyE1 ARG 14 HG3 -0.80 -0.05 0.12 -0.04 1.67 0.90 2nvyE1 ARG 14 HD2 -0.22 0.34 0.16 -0.04 3.22 3.47 2nvyE1 ARG 14 HD3 -0.24 -0.09 0.06 -0.04 3.22 2.91 2nvyE1 ALA 15 H -0.18 0.59 -0.02 -0.55 8.40 8.24 2nvyE1 ALA 15 HA -0.12 0.21 -0.18 -0.75 4.34 3.50 2nvyE1 ALA 15 HB3 -0.04 -0.02 -0.06 -0.04 1.41 1.25 2nvyE1 PHE 16 H -0.07 0.19 -0.91 -0.55 8.34 7.00 2nvyE1 PHE 16 HA -0.00 -0.04 0.42 -0.75 4.62 4.25 2nvyE1 PHE 16 HB2 -0.32 0.20 0.18 -0.04 3.15 3.18 2nvyE1 PHE 16 HB3 -0.26 0.26 0.20 -0.04 3.06 3.23 2nvyE1 PHE 16 HD2 -0.51 0.00 -0.06 -0.04 7.28 6.66 2nvyE1 PHE 16 HE2 -0.18 0.02 -0.11 -0.04 7.38 7.07 2nvyE1 PHE 16 HZ -0.32 0.11 -0.03 -0.04 7.32 7.04 2nvyE1 ARG 17 H -0.20 0.52 0.02 -0.55 8.46 8.25 2nvyE1 ARG 17 HA -0.13 0.04 0.41 -0.75 4.34 3.90 2nvyE1 ARG 17 HB2 -0.25 0.08 0.21 -0.04 1.90 1.90 2nvyE1 ARG 17 HB3 -0.37 0.11 0.28 -0.04 1.80 1.78 2nvyE1 ARG 17 HG2 -0.14 -0.08 -0.32 -0.04 1.67 1.09 2nvyE1 ARG 17 HG3 -0.09 0.00 0.04 -0.04 1.67 1.59 2nvyE1 ARG 17 HD2 -0.18 0.06 -0.01 -0.04 3.22 3.05 2nvyE1 ARG 17 HD3 -0.25 -0.04 -0.01 -0.04 3.22 2.87 2nvyE1 THR 18 H -0.19 0.59 -0.36 -0.55 8.28 7.77 2nvyE1 THR 18 HA -0.14 -0.06 0.35 -0.75 4.39 3.79 2nvyE1 THR 18 HB -0.16 0.19 0.03 -0.04 4.32 4.34 2nvyE1 THR 18 HG23 -0.11 -0.03 -0.18 -0.04 1.22 0.86 2nvyE1 VAL 19 H -0.18 0.52 -0.14 -0.55 8.24 7.89 2nvyE1 VAL 19 HA -0.30 -0.01 0.39 -0.75 4.13 3.46 2nvyE1 VAL 19 HB -0.10 0.10 0.01 -0.04 2.12 2.08 2nvyE1 VAL 19 HG13 -0.26 -0.03 -0.05 -0.04 0.97 0.58 2nvyE1 VAL 19 HG23 -0.03 0.07 0.09 -0.04 0.95 1.03 2nvyE1 LYS 20 H -0.29 0.60 -0.18 -0.55 8.42 8.00 2nvyE1 LYS 20 HA -0.09 -0.01 0.41 -0.75 4.32 3.87 2nvyE1 LYS 20 HB2 -0.18 0.28 0.26 -0.04 1.87 2.19 2nvyE1 LYS 20 HB3 -0.14 -0.14 -0.04 -0.04 1.79 1.43 2nvyE1 LYS 20 HG2 -0.80 0.04 -0.03 -0.04 1.46 0.62 2nvyE1 LYS 20 HG3 -0.27 0.14 0.02 -0.04 1.46 1.30 2nvyE1 LYS 20 HD2 -0.25 -0.12 -0.22 -0.04 1.69 1.06 2nvyE1 LYS 20 HD3 -0.65 -0.06 -0.06 -0.04 1.68 0.87 2nvyE1 LYS 20 HE2 -0.74 0.02 -0.05 -0.04 2.99 2.18 2nvyE1 LYS 20 HE3 -0.10 0.08 -0.01 -0.04 2.99 2.91 2nvyE1 GLU 21 H -0.11 0.84 0.02 -0.55 8.60 8.80 2nvyE1 GLU 21 HA -0.00 -0.07 0.27 -0.75 4.29 3.74 2nvyE1 GLU 21 HB2 -0.06 0.07 0.14 -0.04 2.09 2.20 2nvyE1 GLU 21 HB3 0.06 -0.07 -0.00 -0.04 1.99 1.93 2nvyE1 GLU 21 HG2 0.07 -0.08 0.01 -0.04 2.34 2.29 2nvyE1 GLU 21 HG3 -0.03 0.13 0.04 -0.04 2.34 2.44 2nvyE1 MET 22 H -0.17 0.67 -0.25 -0.55 8.47 8.17 2nvyE1 MET 22 HA -0.57 0.01 0.51 -0.75 4.52 3.72 2nvyE1 MET 22 HB2 -0.58 -0.05 0.03 -0.04 2.15 1.51 2nvyE1 MET 22 HB3 -0.42 -0.01 0.16 -0.04 2.03 1.71 2nvyE1 MET 22 HG2 -0.52 -0.03 -0.27 -0.04 2.63 1.77 2nvyE1 MET 22 HG3 -1.43 0.15 0.06 -0.04 2.56 1.30 2nvyE1 MET 22 HE3 -0.58 -0.02 -0.10 -0.04 2.10 1.36 2nvyE1 VAL 23 H -0.18 0.88 0.02 -0.55 8.24 8.41 2nvyE1 VAL 23 HA -0.14 -0.02 0.43 -0.75 4.13 3.64 2nvyE1 VAL 23 HB 0.01 0.21 0.26 -0.04 2.12 2.56 2nvyE1 VAL 23 HG13 -0.01 -0.03 -0.20 -0.04 0.97 0.68 2nvyE1 VAL 23 HG23 -0.21 0.00 -0.01 -0.04 0.95 0.69 2nvyE1 LYS 24 H -0.00 0.85 -0.06 -0.55 8.42 8.65 2nvyE1 LYS 24 HA 0.09 0.15 0.31 -0.75 4.32 4.12 2nvyE1 LYS 24 HB2 0.01 -0.04 0.03 -0.04 1.87 1.82 2nvyE1 LYS 24 HB3 0.02 0.06 0.08 -0.04 1.79 1.90 2nvyE1 LYS 24 HG2 0.02 0.02 -0.22 -0.04 1.46 1.24 2nvyE1 LYS 24 HG3 0.00 0.00 0.05 -0.04 1.46 1.48 2nvyE1 LYS 24 HD2 -0.04 0.00 -0.07 -0.04 1.69 1.55 2nvyE1 LYS 24 HD3 -0.00 -0.01 -0.05 -0.04 1.68 1.57 2nvyE1 LYS 24 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 2nvyE1 LYS 24 HE3 -0.04 -0.01 0.02 -0.04 2.99 2.91 2nvyE1 ASP 25 H 0.02 0.47 -0.28 -0.55 8.40 8.07 2nvyE1 ASP 25 HA 0.08 -0.06 0.31 -0.75 4.63 4.21 2nvyE1 ASP 25 HB2 0.05 0.14 0.16 -0.04 2.71 3.02 2nvyE1 ASP 25 HB3 0.15 -0.05 0.05 -0.04 2.70 2.81 2nvyE1 ARG 26 H 0.06 0.43 -0.43 -0.55 8.46 7.97 2nvyE1 ARG 26 HA 0.04 0.06 0.71 -0.75 4.34 4.40 2nvyE1 ARG 26 HB2 0.36 0.01 0.12 -0.04 1.90 2.35 2nvyE1 ARG 26 HB3 0.15 -0.07 0.05 -0.04 1.80 1.88 2nvyE1 ARG 26 HG2 -0.06 -0.04 0.01 -0.04 1.67 1.54 2nvyE1 ARG 26 HG3 -0.07 0.30 0.08 -0.04 1.67 1.94 2nvyE1 ARG 26 HD2 0.04 -0.15 -0.09 -0.04 3.22 2.98 2nvyE1 ARG 26 HD3 0.01 0.17 -0.10 -0.04 3.22 3.26 2nvyE1 GLY 27 H 0.14 0.22 0.07 -0.55 8.43 8.31 2nvyE1 GLY 27 HA2 0.05 -0.01 0.24 -0.51 4.01 3.78 2nvyE1 GLY 27 HA3 -0.02 0.10 0.84 -0.51 4.01 4.42 2nvyE1 TYR 28 H 0.26 0.26 0.16 -0.55 8.29 8.41 2nvyE1 TYR 28 HA 0.12 0.08 0.49 -0.75 4.56 4.49 2nvyE1 TYR 28 HB2 0.05 0.01 -0.25 -0.04 3.06 2.83 2nvyE1 TYR 28 HB3 0.10 -0.02 -0.29 -0.04 2.98 2.73 2nvyE1 TYR 28 HD2 0.04 0.08 -0.41 -0.04 7.15 6.81 2nvyE1 TYR 28 HE2 0.01 0.03 -0.15 -0.04 6.85 6.71 2nvyE1 PHE 29 H 0.35 1.10 0.26 -0.55 8.34 9.50 2nvyE1 PHE 29 HA 0.08 -0.02 0.42 -0.75 4.62 4.35 2nvyE1 PHE 29 HB2 0.08 0.06 0.02 -0.04 3.15 3.26 2nvyE1 PHE 29 HB3 0.11 -0.01 0.21 -0.04 3.06 3.33 2nvyE1 PHE 29 HD2 0.06 -0.04 -0.02 -0.04 7.28 7.24 2nvyE1 PHE 29 HE2 0.04 -0.03 -0.02 -0.04 7.38 7.33 2nvyE1 PHE 29 HZ 0.04 -0.02 -0.02 -0.04 7.32 7.28 2nvyE1 ILE 30 H -0.14 0.34 0.27 -0.55 8.25 8.17 2nvyE1 ILE 30 HA 0.00 0.16 0.74 -0.75 4.18 4.33 2nvyE1 ILE 30 HB -0.03 -0.01 -0.03 -0.04 1.89 1.78 2nvyE1 ILE 30 HG12 0.14 0.15 -0.34 -0.04 1.49 1.40 2nvyE1 ILE 30 HG13 0.10 0.07 -0.40 -0.04 1.21 0.95 2nvyE1 ILE 30 HG23 -0.05 0.03 -0.16 -0.04 0.93 0.72 2nvyE1 ILE 30 HD13 0.05 0.04 -0.04 -0.04 0.88 0.89 2nvyE1 THR 31 H -0.06 0.19 0.08 -0.55 8.28 7.94 2nvyE1 THR 31 HA -0.17 0.13 0.67 -0.75 4.39 4.26 2nvyE1 THR 31 HB -0.01 -0.03 0.12 -0.04 4.32 4.35 2nvyE1 THR 31 HG23 0.05 0.05 0.06 -0.04 1.22 1.34 2nvyE1 GLN 32 H -0.07 0.25 0.19 -0.55 8.47 8.29 2nvyE1 GLN 32 HA -0.02 0.11 0.37 -0.75 4.36 4.07 2nvyE1 GLN 32 HB2 -0.03 0.07 0.15 -0.04 2.15 2.30 2nvyE1 GLN 32 HB3 -0.02 -0.01 0.05 -0.04 2.02 1.99 2nvyE1 GLN 32 HG2 -0.01 0.02 0.03 -0.04 2.40 2.39 2nvyE1 GLN 32 HG3 0.00 -0.02 0.08 -0.04 2.39 2.41 2nvyE1 GLN 32 HE21 0.01 0.05 -0.01 -0.04 6.97 6.98 2nvyE1 GLN 32 HE22 0.01 -0.02 0.02 -0.04 7.69 7.65 2nvyE1 GLU 33 H -0.01 -0.09 -0.79 -0.55 8.60 7.16 2nvyE1 GLU 33 HA 0.03 0.13 0.49 -0.75 4.29 4.18 2nvyE1 GLU 33 HB2 0.02 -0.07 0.05 -0.04 2.09 2.06 2nvyE1 GLU 33 HB3 0.03 0.07 -0.06 -0.04 1.99 1.99 2nvyE1 GLU 33 HG2 0.02 0.05 -0.02 -0.04 2.34 2.35 2nvyE1 GLU 33 HG3 0.01 -0.11 -0.01 -0.04 2.34 2.19 2nvyE1 GLU 34 H 0.01 0.16 0.02 -0.55 8.60 8.25 2nvyE1 GLU 34 HA 0.07 0.07 0.31 -0.75 4.29 3.98 2nvyE1 GLU 34 HB2 0.02 -0.12 0.14 -0.04 2.09 2.10 2nvyE1 GLU 34 HB3 -0.03 0.05 -0.01 -0.04 1.99 1.96 2nvyE1 GLU 34 HG2 0.04 0.06 0.07 -0.04 2.34 2.47 2nvyE1 GLU 34 HG3 0.07 -0.03 0.04 -0.04 2.34 2.38 2nvyE1 VAL 35 H 0.00 0.19 -0.57 -0.55 8.24 7.30 2nvyE1 VAL 35 HA -0.03 0.10 0.61 -0.75 4.13 4.05 2nvyE1 VAL 35 HB -0.00 0.02 0.07 -0.04 2.12 2.17 2nvyE1 VAL 35 HG13 0.00 0.01 -0.13 -0.04 0.97 0.81 2nvyE1 VAL 35 HG23 -0.03 -0.00 -0.19 -0.04 0.95 0.69 2nvyE1 GLU 36 H 0.04 0.44 -0.15 -0.55 8.60 8.39 2nvyE1 GLU 36 HA 0.09 0.04 0.28 -0.75 4.29 3.95 2nvyE1 GLU 36 HB2 0.05 0.10 0.24 -0.04 2.09 2.44 2nvyE1 GLU 36 HB3 0.07 -0.10 0.22 -0.04 1.99 2.13 2nvyE1 GLU 36 HG2 0.04 -0.03 0.01 -0.04 2.34 2.32 2nvyE1 GLU 36 HG3 0.03 0.02 0.05 -0.04 2.34 2.39 2nvyE1 LEU 37 H 0.18 0.32 -1.03 -0.55 8.37 7.30 2nvyE1 LEU 37 HA 0.14 0.01 0.43 -0.75 4.35 4.16 2nvyE1 LEU 37 HB2 0.19 -0.03 0.01 -0.04 1.64 1.77 2nvyE1 LEU 37 HB3 0.33 0.14 0.05 -0.04 1.64 2.12 2nvyE1 LEU 37 HG 0.23 0.03 -0.33 -0.04 1.64 1.53 2nvyE1 LEU 37 HD13 0.12 -0.02 -0.16 -0.04 0.93 0.82 2nvyE1 LEU 37 HD23 0.52 0.00 -0.03 -0.04 0.89 1.34 2nvyE1 PRO 38 HA 0.15 0.10 0.45 -0.51 4.44 4.63 2nvyE1 PRO 38 HB2 -0.09 -0.17 0.00 -0.04 2.28 1.97 2nvyE1 PRO 38 HB3 0.02 0.09 0.14 -0.04 2.02 2.23 2nvyE1 PRO 38 HG2 -0.03 -0.13 0.09 -0.04 2.03 1.92 2nvyE1 PRO 38 HG3 0.01 0.07 0.10 -0.04 2.03 2.17 2nvyE1 PRO 38 HD2 0.06 0.04 0.23 -0.04 3.68 3.97 2nvyE1 PRO 38 HD3 0.08 0.40 0.32 -0.04 3.65 4.40 2nvyE1 LEU 39 H -0.76 0.15 0.15 -0.55 8.37 7.36 2nvyE1 LEU 39 HA -2.19 0.15 0.31 -0.75 4.35 1.87 2nvyE1 LEU 39 HB2 -1.84 0.07 0.15 -0.04 1.64 -0.02 2nvyE1 LEU 39 HB3 -0.60 -0.09 0.19 -0.04 1.64 1.10 2nvyE1 LEU 39 HG -0.35 -0.00 -0.27 -0.04 1.64 0.97 2nvyE1 LEU 39 HD13 -0.29 0.01 -0.04 -0.04 0.93 0.57 2nvyE1 LEU 39 HD23 -0.13 0.01 0.00 -0.04 0.89 0.73 2nvyE1 GLU 40 H -0.29 0.10 -0.06 -0.55 8.60 7.80 2nvyE1 GLU 40 HA -0.15 0.07 0.25 -0.75 4.29 3.70 2nvyE1 GLU 40 HB2 -0.13 -0.01 0.10 -0.04 2.09 2.01 2nvyE1 GLU 40 HB3 -0.11 0.02 0.01 -0.04 1.99 1.88 2nvyE1 GLU 40 HG2 -0.07 0.03 -0.01 -0.04 2.34 2.25 2nvyE1 GLU 40 HG3 -0.08 0.00 -0.01 -0.04 2.34 2.21 2nvyE1 ASP 41 H -0.14 0.07 -0.36 -0.55 8.40 7.42 2nvyE1 ASP 41 HA -0.09 0.01 0.50 -0.75 4.63 4.29 2nvyE1 ASP 41 HB2 -0.05 0.09 0.07 -0.04 2.71 2.79 2nvyE1 ASP 41 HB3 -0.02 0.06 -0.08 -0.04 2.70 2.62 2nvyE1 PHE 42 H -0.06 0.62 -0.11 -0.55 8.34 8.24 2nvyE1 PHE 42 HA 0.06 0.01 0.32 -0.75 4.62 4.26 2nvyE1 PHE 42 HB2 -0.12 0.05 -0.01 -0.04 3.15 3.03 2nvyE1 PHE 42 HB3 -0.51 0.14 0.11 -0.04 3.06 2.75 2nvyE1 PHE 42 HD2 -0.21 0.02 -0.18 -0.04 7.28 6.87 2nvyE1 PHE 42 HE2 -0.66 -0.02 -0.12 -0.04 7.38 6.54 2nvyE1 PHE 42 HZ -0.32 -0.04 -0.18 -0.04 7.32 6.73 2nvyE1 LYS 43 H -0.08 0.36 -0.38 -0.55 8.42 7.77 2nvyE1 LYS 43 HA -0.13 0.03 0.36 -0.75 4.32 3.82 2nvyE1 LYS 43 HB2 -0.09 -0.02 0.13 -0.04 1.87 1.84 2nvyE1 LYS 43 HB3 -0.08 -0.02 -0.02 -0.04 1.79 1.63 2nvyE1 LYS 43 HG2 -0.03 0.01 -0.03 -0.04 1.46 1.38 2nvyE1 LYS 43 HG3 0.04 -0.00 -0.08 -0.04 1.46 1.38 2nvyE1 LYS 43 HD2 -0.10 -0.07 -0.14 -0.04 1.69 1.34 2nvyE1 LYS 43 HD3 -0.05 -0.02 -0.03 -0.04 1.68 1.53 2nvyE1 LYS 43 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 2nvyE1 LYS 43 HE3 0.02 0.02 -0.04 -0.04 2.99 2.94 2nvyE1 ALA 44 H -0.12 0.57 0.10 -0.55 8.40 8.40 2nvyE1 ALA 44 HA -0.12 -0.01 0.39 -0.75 4.34 3.85 2nvyE1 ALA 44 HB3 -0.11 -0.02 0.12 -0.04 1.41 1.36 2nvyE1 LYS 45 H -0.25 0.69 -0.10 -0.55 8.42 8.20 2nvyE1 LYS 45 HA -0.35 -0.03 0.28 -0.75 4.32 3.47 2nvyE1 LYS 45 HB2 -0.32 0.12 0.05 -0.04 1.87 1.67 2nvyE1 LYS 45 HB3 -1.00 0.05 -0.06 -0.04 1.79 0.73 2nvyE1 LYS 45 HG2 -0.65 0.02 0.05 -0.04 1.46 0.84 2nvyE1 LYS 45 HG3 -0.29 -0.07 0.02 -0.04 1.46 1.07 2nvyE1 LYS 45 HD2 -0.14 -0.07 -0.06 -0.04 1.69 1.38 2nvyE1 LYS 45 HD3 -0.27 0.04 -0.08 -0.04 1.68 1.33 2nvyE1 LYS 45 HE2 -0.23 0.03 -0.01 -0.04 2.99 2.74 2nvyE1 LYS 45 HE3 -0.09 -0.06 -0.01 -0.04 2.99 2.78 2nvyE1 TYR 46 H -0.33 0.37 -0.47 -0.55 8.29 7.31 2nvyE1 TYR 46 HA -0.23 0.17 0.94 -0.75 4.56 4.69 2nvyE1 TYR 46 HB2 -0.94 0.13 0.02 -0.04 3.06 2.23 2nvyE1 TYR 46 HB3 -0.46 -0.13 0.12 -0.04 2.98 2.47 2nvyE1 TYR 46 HD2 -0.65 0.07 -0.07 -0.04 7.15 6.46 2nvyE1 TYR 46 HE2 -0.15 0.04 -0.08 -0.04 6.85 6.62 2nvyE1 CYS 47 H -0.15 0.37 0.02 -0.55 8.50 8.20 2nvyE1 CYS 47 HA -0.07 0.06 1.25 -0.75 4.58 5.06 2nvyE1 CYS 47 HB2 -0.11 0.37 0.08 -0.04 2.97 3.27 2nvyE1 CYS 47 HB3 -0.06 -0.06 -0.10 -0.04 2.97 2.71 2nvyE1 ASP 48 H -0.03 0.14 0.22 -0.55 8.40 8.18 2nvyE1 ASP 48 HA -0.03 0.15 0.70 -0.75 4.63 4.70 2nvyE1 ASP 48 HB2 -0.01 -0.01 0.09 -0.04 2.71 2.74 2nvyE1 ASP 48 HB3 -0.01 0.03 0.11 -0.04 2.70 2.79 2nvyE1 SER 49 H -0.02 0.16 0.09 -0.55 8.46 8.14 2nvyE1 SER 49 HA -0.02 0.13 0.44 -0.75 4.49 4.28 2nvyE1 SER 49 HB2 -0.02 0.02 0.11 -0.04 3.95 4.03 2nvyE1 SER 49 HB3 -0.02 0.06 0.09 -0.04 3.93 4.01 2nvyE1 MET 50 H -0.02 0.15 0.29 -0.55 8.47 8.35 2nvyE1 MET 50 HA -0.01 0.12 0.47 -0.75 4.52 4.35 2nvyE1 MET 50 HB2 -0.00 0.12 -0.04 -0.04 2.15 2.18 2nvyE1 MET 50 HB3 -0.00 -0.06 -0.12 -0.04 2.03 1.81 2nvyE1 MET 50 HG2 0.00 -0.02 -0.03 -0.04 2.63 2.55 2nvyE1 MET 50 HG3 0.00 -0.06 -0.10 -0.04 2.56 2.36 2nvyE1 MET 50 HE3 0.00 -0.00 0.07 -0.04 2.10 2.12 2nvyE1 GLY 51 H -0.02 0.25 0.21 -0.55 8.43 8.34 2nvyE1 GLY 51 HA2 -0.02 0.06 0.34 -0.51 4.01 3.88 2nvyE1 GLY 51 HA3 -0.01 0.18 0.82 -0.51 4.01 4.50 2nvyE1 ARG 52 H -0.00 0.02 -0.22 -0.55 8.46 7.70 2nvyE1 ARG 52 HA 0.01 0.11 0.38 -0.75 4.34 4.09 2nvyE1 ARG 52 HB2 0.00 -0.06 0.02 -0.04 1.90 1.81 2nvyE1 ARG 52 HB3 0.01 0.06 -0.08 -0.04 1.80 1.75 2nvyE1 ARG 52 HG2 0.01 0.01 -0.01 -0.04 1.67 1.64 2nvyE1 ARG 52 HG3 0.01 0.00 -0.05 -0.04 1.67 1.59 2nvyE1 ARG 52 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 2nvyE1 ARG 52 HD3 0.02 0.02 -0.02 -0.04 3.22 3.19 2nvyE1 PRO 53 HA -0.02 0.19 0.53 -0.51 4.44 4.62 2nvyE1 PRO 53 HB2 0.05 -0.00 0.03 -0.04 2.28 2.31 2nvyE1 PRO 53 HB3 0.09 0.10 0.02 -0.04 2.02 2.19 2nvyE1 PRO 53 HG2 0.05 0.01 0.10 -0.04 2.03 2.14 2nvyE1 PRO 53 HG3 0.06 0.08 0.06 -0.04 2.03 2.19 2nvyE1 PRO 53 HD2 0.03 0.05 0.14 -0.04 3.68 3.85 2nvyE1 PRO 53 HD3 0.03 0.06 0.21 -0.04 3.65 3.91 2nvyE1 GLN 54 H -0.03 0.35 0.28 -0.55 8.47 8.53 2nvyE1 GLN 54 HA 0.01 0.01 0.62 -0.75 4.36 4.25 2nvyE1 GLN 54 HB2 -0.00 0.12 0.23 -0.04 2.15 2.45 2nvyE1 GLN 54 HB3 0.02 -0.07 0.09 -0.04 2.02 2.01 2nvyE1 GLN 54 HG2 -0.01 0.09 0.11 -0.04 2.40 2.54 2nvyE1 GLN 54 HG3 -0.00 0.00 0.05 -0.04 2.39 2.40 2nvyE1 GLN 54 HE21 0.01 -0.01 -0.09 -0.04 6.97 6.83 2nvyE1 GLN 54 HE22 0.00 0.02 -0.07 -0.04 7.69 7.60 2nvyE1 ARG 55 H 0.02 0.22 0.20 -0.55 8.46 8.35 2nvyE1 ARG 55 HA -0.06 0.12 0.22 -0.75 4.34 3.87 2nvyE1 ARG 55 HB2 0.06 -0.12 -0.36 -0.04 1.90 1.44 2nvyE1 ARG 55 HB3 0.13 -0.02 -0.62 -0.04 1.80 1.25 2nvyE1 ARG 55 HG2 0.07 -0.00 -0.14 -0.04 1.67 1.55 2nvyE1 ARG 55 HG3 0.01 0.09 -0.11 -0.04 1.67 1.62 2nvyE1 ARG 55 HD2 0.05 0.00 -0.15 -0.04 3.22 3.08 2nvyE1 ARG 55 HD3 0.07 0.06 -0.29 -0.04 3.22 3.03 2nvyE1 LYS 56 H 0.06 -0.02 -0.15 -0.55 8.42 7.75 2nvyE1 LYS 56 HA 0.13 0.10 0.41 -0.75 4.32 4.21 2nvyE1 LYS 56 HB2 0.07 -0.01 0.03 -0.04 1.87 1.91 2nvyE1 LYS 56 HB3 0.10 0.09 0.02 -0.04 1.79 1.96 2nvyE1 LYS 56 HG2 0.08 -0.21 0.14 -0.04 1.46 1.42 2nvyE1 LYS 56 HG3 0.07 0.02 0.06 -0.04 1.46 1.56 2nvyE1 LYS 56 HD2 0.10 0.07 0.05 -0.04 1.69 1.86 2nvyE1 LYS 56 HD3 0.13 0.08 0.10 -0.04 1.68 1.95 2nvyE1 LYS 56 HE2 0.09 -0.15 0.08 -0.04 2.99 2.97 2nvyE1 LYS 56 HE3 0.08 0.00 0.04 -0.04 2.99 3.07 2nvyE1 MET 57 H 0.05 0.20 -0.61 -0.55 8.47 7.56 2nvyE1 MET 57 HA 0.13 0.06 0.34 -0.75 4.52 4.30 2nvyE1 MET 57 HB2 0.07 0.14 0.13 -0.04 2.15 2.45 2nvyE1 MET 57 HB3 0.14 0.05 0.03 -0.04 2.03 2.20 2nvyE1 MET 57 HG2 0.05 -0.01 -0.02 -0.04 2.63 2.61 2nvyE1 MET 57 HG3 0.05 -0.21 -0.04 -0.04 2.56 2.32 2nvyE1 MET 57 HE3 0.01 -0.05 -0.03 -0.04 2.10 1.99 2nvyE1 MET 58 H -0.10 0.11 0.02 -0.55 8.47 7.95 2nvyE1 MET 58 HA -0.55 0.04 0.28 -0.75 4.52 3.54 2nvyE1 MET 58 HB2 -0.41 -0.01 0.12 -0.04 2.15 1.82 2nvyE1 MET 58 HB3 -0.67 -0.02 -0.08 -0.04 2.03 1.22 2nvyE1 MET 58 HG2 -1.52 0.02 -0.02 -0.04 2.63 1.08 2nvyE1 MET 58 HG3 -0.94 0.02 0.01 -0.04 2.56 1.61 2nvyE1 MET 58 HE3 -0.76 0.01 -0.06 -0.04 2.10 1.24 2nvyE1 SER 59 H 0.21 0.10 -0.25 -0.55 8.46 7.97 2nvyE1 SER 59 HA 0.12 -0.09 0.26 -0.75 4.49 4.03 2nvyE1 SER 59 HB2 0.20 0.09 0.04 -0.04 3.95 4.24 2nvyE1 SER 59 HB3 -0.31 0.09 0.13 -0.04 3.93 3.80 2nvyE1 PHE 60 H -0.69 0.32 0.28 -0.55 8.34 7.70 2nvyE1 PHE 60 HA -0.25 0.09 0.69 -0.75 4.62 4.39 2nvyE1 PHE 60 HB2 -0.01 0.00 0.20 -0.04 3.15 3.31 2nvyE1 PHE 60 HB3 0.04 0.24 -0.04 -0.04 3.06 3.26 2nvyE1 PHE 60 HD2 0.01 0.19 -0.14 -0.04 7.28 7.31 2nvyE1 PHE 60 HE2 -0.20 -0.04 -0.14 -0.04 7.38 6.96 2nvyE1 PHE 60 HZ -0.28 -0.00 -0.25 -0.04 7.32 6.74 2nvyE1 GLN 61 H 0.23 0.11 0.21 -0.55 8.47 8.48 2nvyE1 GLN 61 HA -0.01 0.32 0.96 -0.75 4.36 4.87 2nvyE1 GLN 61 HB2 0.75 -0.01 0.14 -0.04 2.15 3.00 2nvyE1 GLN 61 HB3 0.36 -0.06 0.09 -0.04 2.02 2.37 2nvyE1 GLN 61 HG2 0.28 -0.09 0.04 -0.04 2.40 2.59 2nvyE1 GLN 61 HG3 0.50 0.13 0.12 -0.04 2.39 3.10 2nvyE1 GLN 61 HE21 0.27 -0.02 -0.01 -0.04 6.97 7.16 2nvyE1 GLN 61 HE22 0.49 0.02 -0.02 -0.04 7.69 8.14 2nvyE1 ALA 62 H -0.03 0.49 0.26 -0.55 8.40 8.57 2nvyE1 ALA 62 HA 0.21 0.12 0.72 -0.75 4.34 4.64 2nvyE1 ALA 62 HB3 -0.13 0.01 -0.10 -0.04 1.41 1.15 2nvyE1 ASN 63 H 0.28 0.20 0.18 -0.55 8.53 8.64 2nvyE1 ASN 63 HA 0.31 0.23 0.95 -0.75 4.76 5.49 2nvyE1 ASN 63 HB2 0.18 -0.07 0.17 -0.04 2.88 3.11 2nvyE1 ASN 63 HB3 0.13 0.16 0.06 -0.04 2.79 3.10 2nvyE1 ASN 63 HD21 0.15 0.01 -0.01 -0.04 7.03 7.14 2nvyE1 ASN 63 HD22 0.14 -0.03 0.02 -0.04 7.74 7.82 2nvyE1 PRO 64 HA -0.24 0.11 0.42 -0.51 4.44 4.22 2nvyE1 PRO 64 HB2 -0.00 -0.06 -0.03 -0.04 2.28 2.15 2nvyE1 PRO 64 HB3 -0.12 0.04 0.05 -0.04 2.02 1.95 2nvyE1 PRO 64 HG2 0.02 0.19 0.15 -0.04 2.03 2.35 2nvyE1 PRO 64 HG3 -0.18 -0.01 0.03 -0.04 2.03 1.83 2nvyE1 PRO 64 HD2 0.12 -0.00 0.28 -0.04 3.68 4.04 2nvyE1 PRO 64 HD3 0.26 0.15 0.49 -0.04 3.65 4.51 2nvyE1 THR 65 H 0.02 0.76 0.40 -0.55 8.28 8.92 2nvyE1 THR 65 HA 0.23 0.10 0.72 -0.75 4.39 4.69 2nvyE1 THR 65 HB 0.16 -0.15 0.09 -0.04 4.32 4.39 2nvyE1 THR 65 HG23 0.17 0.04 -0.19 -0.04 1.22 1.20 2nvyE1 GLU 66 H 0.10 0.16 0.17 -0.55 8.60 8.48 2nvyE1 GLU 66 HA 0.02 0.13 0.37 -0.75 4.29 4.06 2nvyE1 GLU 66 HB2 0.05 -0.06 0.15 -0.04 2.09 2.19 2nvyE1 GLU 66 HB3 0.02 0.04 0.02 -0.04 1.99 2.04 2nvyE1 GLU 66 HG2 0.01 0.06 0.07 -0.04 2.34 2.43 2nvyE1 GLU 66 HG3 0.00 -0.00 0.11 -0.04 2.34 2.41 2nvyE1 GLU 67 H 0.06 0.04 -0.22 -0.55 8.60 7.94 2nvyE1 GLU 67 HA 0.01 0.06 0.33 -0.75 4.29 3.93 2nvyE1 GLU 67 HB2 0.04 -0.05 0.08 -0.04 2.09 2.13 2nvyE1 GLU 67 HB3 0.03 0.05 0.01 -0.04 1.99 2.05 2nvyE1 GLU 67 HG2 0.00 0.05 -0.08 -0.04 2.34 2.28 2nvyE1 GLU 67 HG3 0.00 -0.01 0.05 -0.04 2.34 2.34 2nvyE1 SER 68 H 0.03 0.24 -0.22 -0.55 8.46 7.96 2nvyE1 SER 68 HA -0.03 0.04 0.45 -0.75 4.49 4.19 2nvyE1 SER 68 HB2 -0.00 0.10 0.18 -0.04 3.95 4.19 2nvyE1 SER 68 HB3 0.11 0.04 0.22 -0.04 3.93 4.25 2nvyE1 ILE 69 H 0.00 0.38 -0.21 -0.55 8.25 7.87 2nvyE1 ILE 69 HA 0.02 0.41 0.37 -0.75 4.18 4.23 2nvyE1 ILE 69 HB 0.01 -0.05 0.01 -0.04 1.89 1.82 2nvyE1 ILE 69 HG12 0.00 0.04 -0.06 -0.04 1.49 1.43 2nvyE1 ILE 69 HG13 0.01 0.29 0.03 -0.04 1.21 1.50 2nvyE1 ILE 69 HG23 0.02 0.01 0.15 -0.04 0.93 1.07 2nvyE1 ILE 69 HD13 0.02 -0.02 -0.20 -0.04 0.88 0.64 2nvyE1 SER 70 H -0.03 0.27 -0.30 -0.55 8.46 7.85 2nvyE1 SER 70 HA -0.03 0.12 0.65 -0.75 4.49 4.48 2nvyE1 SER 70 HB2 -0.04 -0.06 0.10 -0.04 3.95 3.92 2nvyE1 SER 70 HB3 -0.02 -0.03 0.07 -0.04 3.93 3.91 2nvyE1 LYS 71 H -0.15 0.26 -0.47 -0.55 8.42 7.50 2nvyE1 LYS 71 HA -0.19 0.10 0.87 -0.75 4.32 4.35 2nvyE1 LYS 71 HB2 -0.45 0.10 0.13 -0.04 1.87 1.62 2nvyE1 LYS 71 HB3 -1.08 -0.02 0.01 -0.04 1.79 0.66 2nvyE1 LYS 71 HG2 -0.24 -0.11 0.09 -0.04 1.46 1.16 2nvyE1 LYS 71 HG3 -0.19 0.04 -0.05 -0.04 1.46 1.22 2nvyE1 LYS 71 HD2 -0.29 0.08 0.03 -0.04 1.69 1.46 2nvyE1 LYS 71 HD3 -0.40 -0.06 0.05 -0.04 1.68 1.24 2nvyE1 LYS 71 HE2 -0.10 -0.07 0.03 -0.04 2.99 2.81 2nvyE1 LYS 71 HE3 -0.09 0.02 0.00 -0.04 2.99 2.88 2nvyE1 PHE 72 H -0.31 0.59 0.23 -0.55 8.34 8.29 2nvyE1 PHE 72 HA 0.00 0.07 0.95 -0.75 4.62 4.89 2nvyE1 PHE 72 HB2 -0.03 0.10 0.26 -0.04 3.15 3.45 2nvyE1 PHE 72 HB3 -0.00 -0.07 0.12 -0.04 3.06 3.06 2nvyE1 PHE 72 HD2 -0.01 0.00 0.08 -0.04 7.28 7.31 2nvyE1 PHE 72 HE2 0.01 -0.02 -0.21 -0.04 7.38 7.13 2nvyE1 PHE 72 HZ 0.03 0.44 -0.06 -0.04 7.32 7.69 2nvyE1 PRO 73 HA 0.04 0.25 0.61 -0.51 4.44 4.82 2nvyE1 PRO 73 HB2 0.03 -0.02 -0.01 -0.04 2.28 2.23 2nvyE1 PRO 73 HB3 0.02 0.08 0.09 -0.04 2.02 2.16 2nvyE1 PRO 73 HG2 0.03 -0.03 0.04 -0.04 2.03 2.03 2nvyE1 PRO 73 HG3 0.01 0.11 -0.12 -0.04 2.03 1.98 2nvyE1 PRO 73 HD2 0.09 -0.09 0.22 -0.04 3.68 3.86 2nvyE1 PRO 73 HD3 0.07 0.49 0.10 -0.04 3.65 4.26 2nvyE1 ASP 74 H 0.08 0.07 0.01 -0.55 8.40 8.01 2nvyE1 ASP 74 HA 0.04 0.14 0.41 -0.75 4.63 4.46 2nvyE1 ASP 74 HB2 0.05 -0.01 0.00 -0.04 2.71 2.71 2nvyE1 ASP 74 HB3 0.04 0.02 0.10 -0.04 2.70 2.81 2nvyE1 MET 75 H 0.08 0.01 -0.54 -0.55 8.47 7.48 2nvyE1 MET 75 HA 0.05 -0.06 0.48 -0.75 4.52 4.24 2nvyE1 MET 75 HB2 0.07 -0.11 0.02 -0.04 2.15 2.09 2nvyE1 MET 75 HB3 0.03 0.16 0.05 -0.04 2.03 2.22 2nvyE1 MET 75 HG2 0.01 0.02 -0.20 -0.04 2.63 2.42 2nvyE1 MET 75 HG3 -0.02 -0.03 -0.05 -0.04 2.56 2.42 2nvyE1 MET 75 HE3 -0.18 -0.02 -0.23 -0.04 2.10 1.63 2nvyE1 GLY 76 H 0.11 -0.00 0.15 -0.55 8.43 8.14 2nvyE1 GLY 76 HA2 0.10 0.15 0.42 -0.51 4.01 4.17 2nvyE1 GLY 76 HA3 0.13 -0.11 0.51 -0.51 4.01 4.02 2nvyE1 SER 77 H 0.25 0.09 0.35 -0.55 8.46 8.62 2nvyE1 SER 77 HA 0.48 0.21 0.75 -0.75 4.49 5.18 2nvyE1 SER 77 HB2 0.29 0.09 0.14 -0.04 3.95 4.43 2nvyE1 SER 77 HB3 0.26 -0.00 0.12 -0.04 3.93 4.26 2nvyE1 LEU 78 H -0.04 0.70 0.41 -0.55 8.37 8.89 2nvyE1 LEU 78 HA -0.16 0.25 0.82 -0.75 4.35 4.51 2nvyE1 LEU 78 HB2 -0.61 -0.05 0.10 -0.04 1.64 1.04 2nvyE1 LEU 78 HB3 -0.49 -0.03 -0.05 -0.04 1.64 1.03 2nvyE1 LEU 78 HG -1.16 -0.00 -0.14 -0.04 1.64 0.30 2nvyE1 LEU 78 HD13 -0.82 0.00 -0.08 -0.04 0.93 -0.01 2nvyE1 LEU 78 HD23 -0.20 -0.00 -0.13 -0.04 0.89 0.51 2nvyE1 TRP 79 H -0.22 0.52 0.37 -0.55 7.97 8.09 2nvyE1 TRP 79 HA -0.62 0.24 0.74 -0.75 4.62 4.23 2nvyE1 TRP 79 HB2 -1.72 0.04 0.04 -0.04 3.23 1.55 2nvyE1 TRP 79 HB3 -0.42 -0.07 0.18 -0.04 3.23 2.89 2nvyE1 TRP 79 HD1 0.38 -0.08 -0.20 -0.04 7.22 7.27 2nvyE1 TRP 79 HE1 0.47 -0.10 -0.11 -0.04 10.20 10.42 2nvyE1 TRP 79 HE3 -0.40 0.03 0.05 -0.04 7.59 7.23 2nvyE1 TRP 79 HZ2 0.27 -0.02 -0.07 -0.04 7.44 7.57 2nvyE1 TRP 79 HZ3 0.20 -0.09 -0.08 -0.04 7.13 7.13 2nvyE1 TRP 79 HH2 0.22 0.01 -0.11 -0.04 7.19 7.27 2nvyE1 VAL 80 H -1.08 0.54 0.20 -0.55 8.24 7.36 2nvyE1 VAL 80 HA -0.47 0.26 0.96 -0.75 4.13 4.12 2nvyE1 VAL 80 HB -1.09 -0.02 0.07 -0.04 2.12 1.04 2nvyE1 VAL 80 HG13 -0.58 -0.02 -0.08 -0.04 0.97 0.25 2nvyE1 VAL 80 HG23 -0.80 -0.00 -0.07 -0.04 0.95 0.03 2nvyE1 GLU 81 H -0.58 0.40 0.29 -0.55 8.60 8.16 2nvyE1 GLU 81 HA -0.21 0.09 0.86 -0.75 4.29 4.27 2nvyE1 GLU 81 HB2 0.38 0.09 -0.17 -0.04 2.09 2.35 2nvyE1 GLU 81 HB3 -0.22 0.07 0.01 -0.04 1.99 1.80 2nvyE1 GLU 81 HG2 -0.43 -0.07 -0.14 -0.04 2.34 1.67 2nvyE1 GLU 81 HG3 -0.30 -0.00 -0.54 -0.04 2.34 1.46 2nvyE1 PHE 82 H 0.17 0.26 0.14 -0.55 8.34 8.36 2nvyE1 PHE 82 HA -0.28 0.27 0.91 -0.75 4.62 4.76 2nvyE1 PHE 82 HB2 -0.04 0.10 0.03 -0.04 3.15 3.19 2nvyE1 PHE 82 HB3 -0.07 -0.03 -0.06 -0.04 3.06 2.86 2nvyE1 PHE 82 HD2 -0.02 -0.04 -0.15 -0.04 7.28 7.03 2nvyE1 PHE 82 HE2 0.13 0.06 -0.25 -0.04 7.38 7.28 2nvyE1 PHE 82 HZ -0.05 0.05 -0.10 -0.04 7.32 7.18 2nvyE1 CYS 83 H -0.11 0.29 0.09 -0.55 8.50 8.23 2nvyE1 CYS 83 HA 0.04 0.17 1.04 -0.75 4.58 5.07 2nvyE1 CYS 83 HB2 -0.18 0.09 -0.12 -0.04 2.97 2.72 2nvyE1 CYS 83 HB3 0.01 0.10 0.05 -0.04 2.97 3.08 2nvyE1 ASP 84 H 0.06 0.15 0.13 -0.55 8.40 8.20 2nvyE1 ASP 84 HA 0.05 0.06 0.49 -0.75 4.63 4.46 2nvyE1 ASP 84 HB2 0.06 -0.01 0.16 -0.04 2.71 2.88 2nvyE1 ASP 84 HB3 0.05 0.05 -0.02 -0.04 2.70 2.74 2nvyE1 GLU 85 H 0.07 0.01 -0.25 -0.55 8.60 7.89 2nvyE1 GLU 85 HA 0.05 0.08 0.46 -0.75 4.29 4.13 2nvyE1 GLU 85 HB2 0.09 -0.04 0.06 -0.04 2.09 2.16 2nvyE1 GLU 85 HB3 0.06 0.11 0.13 -0.04 1.99 2.25 2nvyE1 GLU 85 HG2 0.06 0.01 0.01 -0.04 2.34 2.38 2nvyE1 GLU 85 HG3 0.08 -0.05 0.07 -0.04 2.34 2.40 2nvyE1 PRO 86 HA 0.09 0.00 0.55 -0.51 4.44 4.57 2nvyE1 PRO 86 HB2 0.05 -0.01 0.09 -0.04 2.28 2.37 2nvyE1 PRO 86 HB3 0.06 0.00 0.18 -0.04 2.02 2.22 2nvyE1 PRO 86 HG2 0.04 0.01 0.15 -0.04 2.03 2.19 2nvyE1 PRO 86 HG3 0.05 0.15 0.19 -0.04 2.03 2.38 2nvyE1 PRO 86 HD2 0.04 0.00 0.28 -0.04 3.68 3.96 2nvyE1 PRO 86 HD3 0.05 0.24 0.38 -0.04 3.65 4.28 2nvyE1 SER 87 H 0.05 0.15 0.01 -0.55 8.46 8.13 2nvyE1 SER 87 HA 0.02 0.38 0.89 -0.75 4.49 5.03 2nvyE1 SER 87 HB2 0.03 -0.02 0.07 -0.04 3.95 3.98 2nvyE1 SER 87 HB3 0.02 -0.04 -0.07 -0.04 3.93 3.79 2nvyE1 VAL 88 H -0.03 0.38 0.23 -0.55 8.24 8.27 2nvyE1 VAL 88 HA 0.06 0.13 0.96 -0.75 4.13 4.53 2nvyE1 VAL 88 HB 0.04 0.01 0.08 -0.04 2.12 2.20 2nvyE1 VAL 88 HG13 0.01 -0.02 -0.20 -0.04 0.97 0.72 2nvyE1 VAL 88 HG23 0.28 0.04 -0.19 -0.04 0.95 1.04 2nvyE1 GLY 89 H 0.02 0.19 0.16 -0.55 8.43 8.25 2nvyE1 GLY 89 HA2 -0.02 0.11 0.78 -0.51 4.01 4.37 2nvyE1 GLY 89 HA3 0.00 0.08 0.37 -0.51 4.01 3.95 2nvyE1 VAL 90 H -0.02 0.18 0.17 -0.55 8.24 8.03 2nvyE1 VAL 90 HA -0.03 0.12 0.38 -0.75 4.13 3.85 2nvyE1 VAL 90 HB -0.02 -0.08 0.03 -0.04 2.12 2.01 2nvyE1 VAL 90 HG13 -0.01 0.02 -0.07 -0.04 0.97 0.88 2nvyE1 VAL 90 HG23 -0.02 0.06 -0.08 -0.04 0.95 0.87 2nvyE1 LYS 91 H 0.01 0.04 -0.22 -0.55 8.42 7.68 2nvyE1 LYS 91 HA 0.02 0.15 0.44 -0.75 4.32 4.17 2nvyE1 LYS 91 HB2 0.02 -0.10 0.08 -0.04 1.87 1.82 2nvyE1 LYS 91 HB3 0.03 0.07 -0.08 -0.04 1.79 1.77 2nvyE1 LYS 91 HG2 0.02 0.07 0.03 -0.04 1.46 1.54 2nvyE1 LYS 91 HG3 0.01 0.00 0.02 -0.04 1.46 1.46 2nvyE1 LYS 91 HD2 0.01 -0.04 0.01 -0.04 1.69 1.63 2nvyE1 LYS 91 HD3 0.02 0.02 -0.01 -0.04 1.68 1.67 2nvyE1 LYS 91 HE2 0.02 0.04 -0.01 -0.04 2.99 2.99 2nvyE1 LYS 91 HE3 0.01 0.02 -0.00 -0.04 2.99 2.97 2nvyE1 THR 92 H 0.03 0.11 -0.22 -0.55 8.28 7.66 2nvyE1 THR 92 HA 0.09 0.13 0.38 -0.75 4.39 4.24 2nvyE1 THR 92 HB 0.09 0.04 0.04 -0.04 4.32 4.44 2nvyE1 THR 92 HG23 0.13 0.02 0.04 -0.04 1.22 1.37 2nvyE1 MET 93 H -0.00 0.52 -0.03 -0.55 8.47 8.41 2nvyE1 MET 93 HA -0.07 0.10 0.55 -0.75 4.52 4.34 2nvyE1 MET 93 HB2 -0.19 -0.05 -0.05 -0.04 2.15 1.81 2nvyE1 MET 93 HB3 -0.07 -0.05 0.04 -0.04 2.03 1.91 2nvyE1 MET 93 HG2 -0.15 0.23 -0.04 -0.04 2.63 2.63 2nvyE1 MET 93 HG3 -0.07 0.02 -0.22 -0.04 2.56 2.25 2nvyE1 MET 93 HE3 -0.62 0.00 -0.15 -0.04 2.10 1.29 2nvyE1 LYS 94 H 0.01 0.57 -0.11 -0.55 8.42 8.33 2nvyE1 LYS 94 HA 0.01 0.06 0.35 -0.75 4.32 3.99 2nvyE1 LYS 94 HB2 0.02 0.12 0.21 -0.04 1.87 2.17 2nvyE1 LYS 94 HB3 0.02 -0.00 -0.09 -0.04 1.79 1.67 2nvyE1 LYS 94 HG2 -0.01 0.03 0.01 -0.04 1.46 1.46 2nvyE1 LYS 94 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.44 2nvyE1 LYS 94 HD2 0.00 -0.07 -0.08 -0.04 1.69 1.50 2nvyE1 LYS 94 HD3 0.00 0.02 -0.04 -0.04 1.68 1.61 2nvyE1 LYS 94 HE2 -0.01 0.06 -0.04 -0.04 2.99 2.96 2nvyE1 LYS 94 HE3 -0.01 -0.09 -0.09 -0.04 2.99 2.77 2nvyE1 THR 95 H 0.07 0.34 -0.27 -0.55 8.28 7.88 2nvyE1 THR 95 HA 0.07 0.03 0.42 -0.75 4.39 4.15 2nvyE1 THR 95 HB 0.16 0.17 0.11 -0.04 4.32 4.72 2nvyE1 THR 95 HG23 0.12 -0.01 -0.09 -0.04 1.22 1.21 2nvyE1 PHE 96 H 0.27 0.27 -0.34 -0.55 8.34 8.00 2nvyE1 PHE 96 HA 0.23 0.03 0.42 -0.75 4.62 4.55 2nvyE1 PHE 96 HB2 0.33 -0.03 0.07 -0.04 3.15 3.48 2nvyE1 PHE 96 HB3 0.05 0.07 0.22 -0.04 3.06 3.36 2nvyE1 PHE 96 HD2 0.17 -0.02 -0.06 -0.04 7.28 7.33 2nvyE1 PHE 96 HE2 0.38 0.05 -0.16 -0.04 7.38 7.62 2nvyE1 PHE 96 HZ 0.21 0.06 -0.39 -0.04 7.32 7.16 2nvyE1 VAL 97 H 0.07 0.78 0.13 -0.55 8.24 8.67 2nvyE1 VAL 97 HA -0.32 0.01 0.34 -0.75 4.13 3.41 2nvyE1 VAL 97 HB -0.03 -0.03 0.02 -0.04 2.12 2.03 2nvyE1 VAL 97 HG13 -0.07 0.03 -0.07 -0.04 0.97 0.82 2nvyE1 VAL 97 HG23 -0.01 0.04 -0.06 -0.04 0.95 0.88 2nvyE1 ILE 98 H -0.02 0.48 -0.51 -0.55 8.25 7.65 2nvyE1 ILE 98 HA -0.05 0.03 0.54 -0.75 4.18 3.95 2nvyE1 ILE 98 HB 0.01 0.35 0.17 -0.04 1.89 2.38 2nvyE1 ILE 98 HG12 -0.02 -0.05 0.01 -0.04 1.49 1.39 2nvyE1 ILE 98 HG13 -0.02 -0.02 -0.04 -0.04 1.21 1.08 2nvyE1 ILE 98 HG23 0.00 -0.03 -0.09 -0.04 0.93 0.78 2nvyE1 ILE 98 HD13 -0.00 -0.03 -0.06 -0.04 0.88 0.75 2nvyE1 HIS 99 H 0.03 0.39 -0.08 -0.55 8.41 8.20 2nvyE1 HIS 99 HA -0.11 -0.04 0.39 -0.75 4.63 4.12 2nvyE1 HIS 99 HB2 -0.03 -0.04 0.11 -0.04 3.26 3.26 2nvyE1 HIS 99 HB3 -0.04 0.08 0.24 -0.04 3.20 3.44 2nvyE1 HIS 99 HD2 0.12 -0.03 -0.07 -0.04 6.97 6.94 2nvyE1 HIS 99 HE1 -0.60 -0.00 -0.06 -0.04 7.75 7.04 2nvyE1 ILE 100 H -0.42 0.50 -0.06 -0.55 8.25 7.72 2nvyE1 ILE 100 HA -0.23 0.01 0.30 -0.75 4.18 3.50 2nvyE1 ILE 100 HB -0.27 0.06 0.00 -0.04 1.89 1.65 2nvyE1 ILE 100 HG12 -0.16 -0.01 -0.05 -0.04 1.49 1.23 2nvyE1 ILE 100 HG13 -0.74 -0.00 -0.02 -0.04 1.21 0.40 2nvyE1 ILE 100 HG23 0.03 0.01 -0.32 -0.04 0.93 0.60 2nvyE1 ILE 100 HD13 -0.66 -0.01 -0.10 -0.04 0.88 0.06 2nvyE1 GLN 101 H -0.16 0.34 -0.32 -0.55 8.47 7.77 2nvyE1 GLN 101 HA -0.08 0.05 0.34 -0.75 4.36 3.91 2nvyE1 GLN 101 HB2 -0.09 0.26 0.22 -0.04 2.15 2.50 2nvyE1 GLN 101 HB3 -0.07 0.05 0.20 -0.04 2.02 2.16 2nvyE1 GLN 101 HG2 -0.05 -0.04 -0.03 -0.04 2.40 2.23 2nvyE1 GLN 101 HG3 -0.05 0.04 0.07 -0.04 2.39 2.40 2nvyE1 GLN 101 HE21 -0.03 -0.06 -0.00 -0.04 6.97 6.84 2nvyE1 GLN 101 HE22 -0.03 -0.00 0.00 -0.04 7.69 7.61 2nvyE1 GLU 102 H -0.08 0.83 0.02 -0.55 8.60 8.82 2nvyE1 GLU 102 HA -0.07 -0.06 0.35 -0.75 4.29 3.76 2nvyE1 GLU 102 HB2 -0.02 0.08 0.19 -0.04 2.09 2.30 2nvyE1 GLU 102 HB3 -0.04 -0.07 0.02 -0.04 1.99 1.86 2nvyE1 GLU 102 HG2 -0.04 -0.06 0.06 -0.04 2.34 2.26 2nvyE1 GLU 102 HG3 -0.03 0.11 0.05 -0.04 2.34 2.43 2nvyE1 LYS 103 H -0.18 0.58 -0.13 -0.55 8.42 8.13 2nvyE1 LYS 103 HA -0.23 0.05 0.50 -0.75 4.32 3.89 2nvyE1 LYS 103 HB2 -0.80 -0.00 0.08 -0.04 1.87 1.10 2nvyE1 LYS 103 HB3 -0.34 -0.07 0.11 -0.04 1.79 1.45 2nvyE1 LYS 103 HG2 -0.01 0.27 0.07 -0.04 1.46 1.75 2nvyE1 LYS 103 HG3 -0.02 -0.08 0.00 -0.04 1.46 1.32 2nvyE1 LYS 103 HD2 -0.08 -0.05 -0.03 -0.04 1.69 1.49 2nvyE1 LYS 103 HD3 -0.09 -0.02 -0.21 -0.04 1.68 1.32 2nvyE1 LYS 103 HE2 0.09 0.07 0.05 -0.04 2.99 3.16 2nvyE1 LYS 103 HE3 -0.06 -0.03 -0.00 -0.04 2.99 2.85 2nvyE1 ASN 104 H -0.19 0.56 -0.65 -0.55 8.53 7.71 2nvyE1 ASN 104 HA -0.12 0.11 0.36 -0.75 4.76 4.36 2nvyE1 ASN 104 HB2 -0.12 0.04 0.04 -0.04 2.88 2.81 2nvyE1 ASN 104 HB3 -0.14 -0.06 0.06 -0.04 2.79 2.61 2nvyE1 ASN 104 HD21 -0.04 -0.08 0.02 -0.04 7.03 6.90 2nvyE1 ASN 104 HD22 -0.06 0.14 0.08 -0.04 7.74 7.86 2nvyE1 PHE 105 H -0.09 0.37 -0.12 -0.55 8.34 7.94 2nvyE1 PHE 105 HA 0.01 0.06 0.85 -0.75 4.62 4.78 2nvyE1 PHE 105 HB2 -0.08 -0.06 -0.08 -0.04 3.15 2.88 2nvyE1 PHE 105 HB3 0.02 0.06 -0.05 -0.04 3.06 3.05 2nvyE1 PHE 105 HD2 -0.15 -0.06 -0.08 -0.04 7.28 6.95 2nvyE1 PHE 105 HE2 -0.36 -0.08 -0.05 -0.04 7.38 6.84 2nvyE1 PHE 105 HZ 0.07 -0.09 -0.01 -0.04 7.32 7.25 2nvyE1 GLN 106 H 0.20 0.07 0.28 -0.55 8.47 8.48 2nvyE1 GLN 106 HA 0.06 0.12 0.67 -0.75 4.36 4.46 2nvyE1 GLN 106 HB2 0.10 0.03 0.25 -0.04 2.15 2.48 2nvyE1 GLN 106 HB3 0.12 -0.05 0.18 -0.04 2.02 2.23 2nvyE1 GLN 106 HG2 0.05 -0.04 0.01 -0.04 2.40 2.38 2nvyE1 GLN 106 HG3 0.05 0.06 0.07 -0.04 2.39 2.53 2nvyE1 GLN 106 HE21 0.03 -0.02 -0.08 -0.04 6.97 6.85 2nvyE1 GLN 106 HE22 0.03 -0.00 -0.08 -0.04 7.69 7.60 2nvyE1 THR 107 H 0.11 0.30 0.11 -0.55 8.28 8.26 2nvyE1 THR 107 HA 0.04 0.37 1.07 -0.75 4.39 5.11 2nvyE1 THR 107 HB 0.01 -0.05 -0.03 -0.04 4.32 4.21 2nvyE1 THR 107 HG23 0.00 0.01 -0.19 -0.04 1.22 1.01 2nvyE1 GLY 108 H 0.05 0.68 0.29 -0.55 8.43 8.90 2nvyE1 GLY 108 HA2 0.06 0.17 0.96 -0.51 4.01 4.69 2nvyE1 GLY 108 HA3 0.13 0.00 0.36 -0.51 4.01 4.00 2nvyE1 ILE 109 H -0.06 0.17 0.02 -0.55 8.25 7.84 2nvyE1 ILE 109 HA 0.12 0.16 0.78 -0.75 4.18 4.49 2nvyE1 ILE 109 HB -0.22 -0.06 0.12 -0.04 1.89 1.68 2nvyE1 ILE 109 HG12 0.10 0.04 -0.11 -0.04 1.49 1.48 2nvyE1 ILE 109 HG13 -0.04 -0.08 -0.14 -0.04 1.21 0.91 2nvyE1 ILE 109 HG23 0.08 -0.02 -0.25 -0.04 0.93 0.70 2nvyE1 ILE 109 HD13 -0.26 0.01 -0.10 -0.04 0.88 0.49 2nvyE1 PHE 110 H 0.20 0.93 0.46 -0.55 8.34 9.37 2nvyE1 PHE 110 HA -0.45 0.17 0.93 -0.75 4.62 4.51 2nvyE1 PHE 110 HB2 -0.13 0.05 -0.02 -0.04 3.15 3.01 2nvyE1 PHE 110 HB3 -0.03 -0.08 0.15 -0.04 3.06 3.05 2nvyE1 PHE 110 HD2 -1.19 -0.03 -0.19 -0.04 7.28 5.83 2nvyE1 PHE 110 HE2 -0.18 -0.06 -0.16 -0.04 7.38 6.94 2nvyE1 PHE 110 HZ -0.06 -0.11 -0.14 -0.04 7.32 6.97 2nvyE1 VAL 111 H -0.74 0.77 0.35 -0.55 8.24 8.06 2nvyE1 VAL 111 HA -0.19 0.34 1.03 -0.75 4.13 4.56 2nvyE1 VAL 111 HB -0.69 -0.06 0.06 -0.04 2.12 1.39 2nvyE1 VAL 111 HG13 -0.08 -0.01 -0.02 -0.04 0.97 0.82 2nvyE1 VAL 111 HG23 -0.63 0.01 -0.13 -0.04 0.95 0.16 2nvyE1 TYR 112 H -0.37 0.40 0.40 -0.55 8.29 8.18 2nvyE1 TYR 112 HA -0.15 0.12 0.75 -0.75 4.56 4.52 2nvyE1 TYR 112 HB2 0.08 0.02 -0.04 -0.04 3.06 3.08 2nvyE1 TYR 112 HB3 0.02 0.07 -0.41 -0.04 2.98 2.63 2nvyE1 TYR 112 HD2 0.14 0.06 -0.57 -0.04 7.15 6.73 2nvyE1 TYR 112 HE2 0.04 0.15 -0.37 -0.04 6.85 6.63 2nvyE1 GLN 113 H 0.19 0.25 0.15 -0.55 8.47 8.53 2nvyE1 GLN 113 HA 0.03 0.06 0.62 -0.75 4.36 4.32 2nvyE1 GLN 113 HB2 0.09 -0.16 0.33 -0.04 2.15 2.37 2nvyE1 GLN 113 HB3 0.06 -0.00 0.09 -0.04 2.02 2.12 2nvyE1 GLN 113 HG2 0.06 -0.02 -0.04 -0.04 2.40 2.36 2nvyE1 GLN 113 HG3 0.08 0.12 0.05 -0.04 2.39 2.60 2nvyE1 GLN 113 HE21 0.04 -0.00 0.06 -0.04 6.97 7.03 2nvyE1 GLN 113 HE22 0.05 -0.04 0.03 -0.04 7.69 7.69 2nvyE1 ASN 114 H 0.14 0.26 0.26 -0.55 8.53 8.65 2nvyE1 ASN 114 HA 0.11 0.14 0.78 -0.75 4.76 5.04 2nvyE1 ASN 114 HB2 0.07 0.01 0.03 -0.04 2.88 2.95 2nvyE1 ASN 114 HB3 0.06 -0.03 0.07 -0.04 2.79 2.86 2nvyE1 ASN 114 HD21 0.04 -0.07 -0.17 -0.04 7.03 6.79 2nvyE1 ASN 114 HD22 0.05 0.02 -0.02 -0.04 7.74 7.75 2nvyE1 ASN 115 H 0.10 0.29 0.24 -0.55 8.53 8.61 2nvyE1 ASN 115 HA 0.14 0.13 0.25 -0.75 4.76 4.53 2nvyE1 ASN 115 HB2 -0.02 -0.07 0.21 -0.04 2.88 2.95 2nvyE1 ASN 115 HB3 0.10 0.20 0.08 -0.04 2.79 3.13 2nvyE1 ASN 115 HD21 -0.01 -0.06 -0.12 -0.04 7.03 6.80 2nvyE1 ASN 115 HD22 -0.03 0.22 -0.07 -0.04 7.74 7.82 2nvyE1 ILE 116 H -0.25 0.26 0.13 -0.55 8.25 7.84 2nvyE1 ILE 116 HA -0.17 0.02 0.98 -0.75 4.18 4.26 2nvyE1 ILE 116 HB -0.21 0.02 -0.22 -0.04 1.89 1.44 2nvyE1 ILE 116 HG12 -0.93 0.04 -0.34 -0.04 1.49 0.22 2nvyE1 ILE 116 HG13 -0.89 -0.08 -0.16 -0.04 1.21 0.04 2nvyE1 ILE 116 HG23 -0.18 0.00 -0.01 -0.04 0.93 0.69 2nvyE1 ILE 116 HD13 -0.22 0.03 -0.18 -0.04 0.88 0.47 2nvyE1 THR 117 H -0.08 0.56 0.24 -0.55 8.28 8.45 2nvyE1 THR 117 HA -0.04 0.20 0.64 -0.75 4.39 4.44 2nvyE1 THR 117 HB -0.04 -0.32 0.28 -0.04 4.32 4.19 2nvyE1 THR 117 HG23 -0.02 -0.02 0.09 -0.04 1.22 1.22 2nvyE1 PRO 118 HA -0.04 0.10 0.45 -0.51 4.44 4.44 2nvyE1 PRO 118 HB2 -0.02 0.03 -0.00 -0.04 2.28 2.24 2nvyE1 PRO 118 HB3 -0.02 0.09 0.12 -0.04 2.02 2.17 2nvyE1 PRO 118 HG2 -0.02 0.06 0.10 -0.04 2.03 2.13 2nvyE1 PRO 118 HG3 -0.03 0.10 0.12 -0.04 2.03 2.18 2nvyE1 PRO 118 HD2 -0.03 0.05 0.25 -0.04 3.68 3.91 2nvyE1 PRO 118 HD3 -0.04 0.33 0.35 -0.04 3.65 4.26 2nvyE1 SER 119 H -0.03 -0.02 -0.58 -0.55 8.46 7.28 2nvyE1 SER 119 HA -0.03 0.22 0.65 -0.75 4.49 4.58 2nvyE1 SER 119 HB2 -0.03 -0.16 0.10 -0.04 3.95 3.82 2nvyE1 SER 119 HB3 -0.02 0.06 -0.03 -0.04 3.93 3.89 2nvyE1 ALA 120 H -0.05 0.01 0.02 -0.55 8.40 7.83 2nvyE1 ALA 120 HA -0.06 0.10 0.47 -0.75 4.34 4.10 2nvyE1 ALA 120 HB3 -0.09 -0.03 -0.13 -0.04 1.41 1.11 2nvyE1 MET 121 H -0.07 0.26 -0.37 -0.55 8.47 7.75 2nvyE1 MET 121 HA -0.08 0.11 0.56 -0.75 4.52 4.36 2nvyE1 MET 121 HB2 -0.05 -0.13 0.15 -0.04 2.15 2.08 2nvyE1 MET 121 HB3 -0.04 0.07 -0.06 -0.04 2.03 1.96 2nvyE1 MET 121 HG2 -0.08 -0.04 -0.24 -0.04 2.63 2.23 2nvyE1 MET 121 HG3 -0.04 0.01 -0.03 -0.04 2.56 2.46 2nvyE1 MET 121 HE3 -0.03 0.01 0.01 -0.04 2.10 2.05 2nvyE1 LYS 122 H -0.04 0.29 -0.29 -0.55 8.42 7.82 2nvyE1 LYS 122 HA -0.03 0.09 0.49 -0.75 4.32 4.12 2nvyE1 LYS 122 HB2 -0.03 0.04 0.17 -0.04 1.87 2.02 2nvyE1 LYS 122 HB3 -0.02 -0.00 0.18 -0.04 1.79 1.90 2nvyE1 LYS 122 HG2 -0.02 -0.03 0.03 -0.04 1.46 1.40 2nvyE1 LYS 122 HG3 -0.02 0.16 0.15 -0.04 1.46 1.71 2nvyE1 LYS 122 HD2 -0.02 -0.04 0.05 -0.04 1.69 1.64 2nvyE1 LYS 122 HD3 -0.02 0.02 0.05 -0.04 1.68 1.70 2nvyE1 LYS 122 HE2 -0.02 -0.00 0.02 -0.04 2.99 2.95 2nvyE1 LYS 122 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.91 2nvyE1 LEU 123 H -0.05 0.05 -1.25 -0.55 8.37 6.57 2nvyE1 LEU 123 HA -0.03 0.17 0.63 -0.75 4.35 4.36 2nvyE1 LEU 123 HB2 -0.05 -0.12 0.02 -0.04 1.64 1.44 2nvyE1 LEU 123 HB3 -0.05 0.05 -0.13 -0.04 1.64 1.46 2nvyE1 LEU 123 HG -0.03 -0.00 -0.05 -0.04 1.64 1.52 2nvyE1 LEU 123 HD13 -0.03 -0.07 -0.05 -0.04 0.93 0.74 2nvyE1 LEU 123 HD23 -0.03 0.02 -0.02 -0.04 0.89 0.82 2nvyE1 VAL 124 H -0.04 0.34 -0.24 -0.55 8.24 7.76 2nvyE1 VAL 124 HA -0.02 0.02 0.40 -0.75 4.13 3.78 2nvyE1 VAL 124 HB -0.03 0.12 0.19 -0.04 2.12 2.36 2nvyE1 VAL 124 HG13 -0.01 -0.04 -0.07 -0.04 0.97 0.81 2nvyE1 VAL 124 HG23 -0.05 -0.02 0.03 -0.04 0.95 0.87 2nvyE1 PRO 125 HA -0.01 0.08 0.51 -0.51 4.44 4.50 2nvyE1 PRO 125 HB2 -0.01 0.02 0.15 -0.04 2.28 2.40 2nvyE1 PRO 125 HB3 -0.01 -0.00 0.09 -0.04 2.02 2.06 2nvyE1 PRO 125 HG2 -0.02 0.05 0.07 -0.04 2.03 2.09 2nvyE1 PRO 125 HG3 -0.02 -0.02 0.07 -0.04 2.03 2.02 2nvyE1 PRO 125 HD2 -0.02 0.08 -0.17 -0.04 3.68 3.53 2nvyE1 PRO 125 HD3 -0.02 0.09 0.14 -0.04 3.65 3.82 2nvyE1 SER 126 H -0.02 0.21 0.28 -0.55 8.46 8.38 2nvyE1 SER 126 HA -0.02 0.14 0.91 -0.75 4.49 4.77 2nvyE1 SER 126 HB2 -0.03 -0.09 -0.00 -0.04 3.95 3.79 2nvyE1 SER 126 HB3 -0.02 -0.01 -0.48 -0.04 3.93 3.37 2nvyE1 ILE 127 H -0.02 0.06 0.12 -0.55 8.25 7.85 2nvyE1 ILE 127 HA -0.03 0.23 1.00 -0.75 4.18 4.63 2nvyE1 ILE 127 HB -0.04 0.02 0.17 -0.04 1.89 2.00 2nvyE1 ILE 127 HG12 -0.05 -0.05 0.03 -0.04 1.49 1.39 2nvyE1 ILE 127 HG13 -0.03 0.16 -0.04 -0.04 1.21 1.26 2nvyE1 ILE 127 HG23 -0.05 0.02 -0.16 -0.04 0.93 0.69 2nvyE1 ILE 127 HD13 -0.08 0.02 -0.09 -0.04 0.88 0.70 2nvyE1 PRO 128 HA -0.01 0.09 -0.07 -0.51 4.44 3.94 2nvyE1 PRO 128 HB2 -0.01 0.02 -0.05 -0.04 2.28 2.20 2nvyE1 PRO 128 HB3 -0.01 0.01 0.01 -0.04 2.02 1.98 2nvyE1 PRO 128 HG2 -0.01 0.03 -0.03 -0.04 2.03 1.98 2nvyE1 PRO 128 HG3 -0.01 0.01 -0.05 -0.04 2.03 1.94 2nvyE1 PRO 128 HD2 -0.02 0.24 -0.20 -0.04 3.68 3.66 2nvyE1 PRO 128 HD3 -0.02 0.02 -0.32 -0.04 3.65 3.29 2nvyE1 PRO 129 HA -0.00 0.01 0.28 -0.51 4.44 4.22 2nvyE1 PRO 129 HB2 0.01 0.02 -0.02 -0.04 2.28 2.25 2nvyE1 PRO 129 HB3 0.00 -0.02 0.09 -0.04 2.02 2.05 2nvyE1 PRO 129 HG2 0.01 0.06 0.04 -0.04 2.03 2.10 2nvyE1 PRO 129 HG3 0.01 -0.00 0.08 -0.04 2.03 2.08 2nvyE1 PRO 129 HD2 -0.00 0.18 0.43 -0.04 3.68 4.25 2nvyE1 PRO 129 HD3 -0.00 0.05 0.20 -0.04 3.65 3.86 2nvyE1 ALA 130 H 0.00 0.24 -0.14 -0.55 8.40 7.95 2nvyE1 ALA 130 HA 0.02 0.20 0.56 -0.75 4.34 4.36 2nvyE1 ALA 130 HB3 0.00 0.05 0.05 -0.04 1.41 1.47 2nvyE1 THR 131 H 0.02 0.24 0.31 -0.55 8.28 8.30 2nvyE1 THR 131 HA 0.00 0.12 0.86 -0.75 4.39 4.62 2nvyE1 THR 131 HB 0.01 -0.01 -0.09 -0.04 4.32 4.19 2nvyE1 THR 131 HG23 0.00 0.04 -0.03 -0.04 1.22 1.19 2nvyE1 ILE 132 H 0.01 0.21 0.14 -0.55 8.25 8.06 2nvyE1 ILE 132 HA 0.09 0.27 1.00 -0.75 4.18 4.79 2nvyE1 ILE 132 HB 0.03 -0.02 0.17 -0.04 1.89 2.03 2nvyE1 ILE 132 HG12 -0.00 -0.01 0.01 -0.04 1.49 1.45 2nvyE1 ILE 132 HG13 -0.01 -0.02 -0.30 -0.04 1.21 0.84 2nvyE1 ILE 132 HG23 0.23 0.00 -0.10 -0.04 0.93 1.02 2nvyE1 ILE 132 HD13 -0.05 0.04 0.06 -0.04 0.88 0.89 2nvyE1 GLU 133 H 0.09 0.44 0.12 -0.55 8.60 8.71 2nvyE1 GLU 133 HA -0.05 0.15 0.86 -0.75 4.29 4.50 2nvyE1 GLU 133 HB2 0.08 -0.04 -0.03 -0.04 2.09 2.07 2nvyE1 GLU 133 HB3 -0.14 -0.00 -0.06 -0.04 1.99 1.75 2nvyE1 GLU 133 HG2 -0.04 0.01 -0.07 -0.04 2.34 2.20 2nvyE1 GLU 133 HG3 0.01 -0.04 -0.34 -0.04 2.34 1.94 2nvyE1 THR 134 H -0.22 0.21 0.10 -0.55 8.28 7.82 2nvyE1 THR 134 HA 0.15 0.34 1.11 -0.75 4.39 5.23 2nvyE1 THR 134 HB 0.28 -0.04 -0.12 -0.04 4.32 4.39 2nvyE1 THR 134 HG23 0.11 0.01 -0.24 -0.04 1.22 1.06 2nvyE1 PHE 135 H 0.13 0.69 0.23 -0.55 8.34 8.84 2nvyE1 PHE 135 HA -0.09 0.16 0.99 -0.75 4.62 4.93 2nvyE1 PHE 135 HB2 -0.17 -0.01 -0.03 -0.04 3.15 2.90 2nvyE1 PHE 135 HB3 -0.14 0.02 -0.20 -0.04 3.06 2.69 2nvyE1 PHE 135 HD2 -0.08 -0.03 -0.21 -0.04 7.28 6.92 2nvyE1 PHE 135 HE2 -0.05 -0.00 -0.20 -0.04 7.38 7.09 2nvyE1 PHE 135 HZ -0.06 0.29 -0.36 -0.04 7.32 7.15 2nvyE1 ASN 136 H -0.19 0.18 0.10 -0.55 8.53 8.08 2nvyE1 ASN 136 HA -1.27 0.17 0.70 -0.75 4.76 3.60 2nvyE1 ASN 136 HB2 -0.26 0.03 0.11 -0.04 2.88 2.73 2nvyE1 ASN 136 HB3 -0.14 -0.12 0.22 -0.04 2.79 2.71 2nvyE1 ASN 136 HD21 0.12 0.27 0.17 -0.04 7.03 7.55 2nvyE1 ASN 136 HD22 0.20 -0.12 0.06 -0.04 7.74 7.83 2nvyE1 GLU 137 H -0.28 0.64 0.38 -0.55 8.60 8.79 2nvyE1 GLU 137 HA -0.05 0.05 0.34 -0.75 4.29 3.88 2nvyE1 GLU 137 HB2 -0.06 0.16 0.22 -0.04 2.09 2.37 2nvyE1 GLU 137 HB3 -0.02 -0.03 -0.10 -0.04 1.99 1.80 2nvyE1 GLU 137 HG2 0.04 -0.00 -0.07 -0.04 2.34 2.27 2nvyE1 GLU 137 HG3 0.05 -0.00 -0.04 -0.04 2.34 2.31 2nvyE1 ALA 138 H -0.07 0.19 -0.28 -0.55 8.40 7.69 2nvyE1 ALA 138 HA -0.03 0.01 0.40 -0.75 4.34 3.96 2nvyE1 ALA 138 HB3 -0.02 0.01 0.07 -0.04 1.41 1.43 2nvyE1 ALA 139 H -0.04 0.63 -0.04 -0.55 8.40 8.40 2nvyE1 ALA 139 HA -0.01 0.03 0.53 -0.75 4.34 4.13 2nvyE1 ALA 139 HB3 0.06 -0.01 0.11 -0.04 1.41 1.53 2nvyE1 LEU 140 H -0.05 0.44 -0.36 -0.55 8.37 7.85 2nvyE1 LEU 140 HA -0.09 0.23 0.86 -0.75 4.35 4.60 2nvyE1 LEU 140 HB2 -0.08 0.07 0.02 -0.04 1.64 1.61 2nvyE1 LEU 140 HB3 -0.14 0.02 0.05 -0.04 1.64 1.52 2nvyE1 LEU 140 HG -0.07 -0.09 -0.29 -0.04 1.64 1.15 2nvyE1 LEU 140 HD13 -0.20 -0.00 -0.13 -0.04 0.93 0.56 2nvyE1 LEU 140 HD23 -0.63 0.01 -0.16 -0.04 0.89 0.07 2nvyE1 VAL 141 H -0.06 0.26 -0.02 -0.55 8.24 7.87 2nvyE1 VAL 141 HA -0.12 -0.05 0.32 -0.75 4.13 3.52 2nvyE1 VAL 141 HB -0.06 0.06 0.01 -0.04 2.12 2.08 2nvyE1 VAL 141 HG13 -0.08 -0.02 0.07 -0.04 0.97 0.90 2nvyE1 VAL 141 HG23 -0.05 0.00 0.05 -0.04 0.95 0.91 2nvyE1 VAL 142 H -0.09 0.19 -0.66 -0.55 8.24 7.14 2nvyE1 VAL 142 HA -0.13 0.13 0.69 -0.75 4.13 4.06 2nvyE1 VAL 142 HB -0.06 -0.01 -0.06 -0.04 2.12 1.94 2nvyE1 VAL 142 HG13 -0.05 -0.03 -0.30 -0.04 0.97 0.55 2nvyE1 VAL 142 HG23 -0.06 -0.01 -0.17 -0.04 0.95 0.67 2nvyE1 ASN 143 H -0.19 0.16 0.00 -0.55 8.53 7.95 2nvyE1 ASN 143 HA -0.21 0.18 0.78 -0.75 4.76 4.75 2nvyE1 ASN 143 HB2 -0.37 0.07 0.06 -0.04 2.88 2.60 2nvyE1 ASN 143 HB3 -0.79 -0.02 0.16 -0.04 2.79 2.09 2nvyE1 ASN 143 HD21 -0.04 0.09 -0.13 -0.04 7.03 6.92 2nvyE1 ASN 143 HD22 -0.40 0.01 -0.04 -0.04 7.74 7.26 2nvyE1 ILE 144 H -0.20 0.35 0.12 -0.55 8.25 7.97 2nvyE1 ILE 144 HA -0.09 0.02 0.18 -0.75 4.18 3.54 2nvyE1 ILE 144 HB -0.14 -0.03 -0.00 -0.04 1.89 1.67 2nvyE1 ILE 144 HG12 -0.25 0.06 0.08 -0.04 1.49 1.34 2nvyE1 ILE 144 HG13 -0.35 0.03 -0.13 -0.04 1.21 0.72 2nvyE1 ILE 144 HG23 -0.10 0.04 0.05 -0.04 0.93 0.88 2nvyE1 ILE 144 HD13 -0.13 0.04 -0.25 -0.04 0.88 0.50 2nvyE1 THR 145 H -0.53 0.10 -0.31 -0.55 8.28 6.99 2nvyE1 THR 145 HA -0.15 0.10 0.38 -0.75 4.39 3.96 2nvyE1 THR 145 HB -0.13 0.08 0.04 -0.04 4.32 4.27 2nvyE1 THR 145 HG23 -0.59 -0.00 -0.01 -0.04 1.22 0.58 2nvyE1 HIS 146 H -0.10 0.48 -0.39 -0.55 8.41 7.86 2nvyE1 HIS 146 HA -0.05 0.12 0.61 -0.75 4.63 4.55 2nvyE1 HIS 146 HB2 -0.06 0.12 0.05 -0.04 3.26 3.33 2nvyE1 HIS 146 HB3 -0.05 -0.07 0.09 -0.04 3.20 3.12 2nvyE1 HIS 146 HD2 -0.06 -0.04 0.00 -0.04 6.97 6.82 2nvyE1 HIS 146 HE1 -0.00 0.03 -0.06 -0.04 7.75 7.67 2nvyE1 HIS 147 H 0.09 0.59 -0.32 -0.55 8.41 8.22 2nvyE1 HIS 147 HA -0.01 -0.01 0.52 -0.75 4.63 4.38 2nvyE1 HIS 147 HB2 -0.05 -0.03 0.11 -0.04 3.26 3.25 2nvyE1 HIS 147 HB3 -0.04 0.12 0.10 -0.04 3.20 3.33 2nvyE1 HIS 147 HD2 -0.03 0.03 0.01 -0.04 6.97 6.94 2nvyE1 HIS 147 HE1 -0.01 0.04 0.02 -0.04 7.75 7.76 2nvyE1 GLU 148 H -0.71 0.07 0.16 -0.55 8.60 7.56 2nvyE1 GLU 148 HA -0.09 0.13 0.39 -0.75 4.29 3.97 2nvyE1 GLU 148 HB2 -0.49 -0.05 0.20 -0.04 2.09 1.72 2nvyE1 GLU 148 HB3 -0.11 -0.01 0.04 -0.04 1.99 1.87 2nvyE1 GLU 148 HG2 -0.06 0.03 -0.03 -0.04 2.34 2.24 2nvyE1 GLU 148 HG3 -0.11 0.03 0.06 -0.04 2.34 2.28 2nvyE1 LEU 149 H 0.52 0.02 -0.11 -0.55 8.37 8.25 2nvyE1 LEU 149 HA 0.08 0.09 0.26 -0.75 4.35 4.03 2nvyE1 LEU 149 HB2 0.24 -0.06 0.04 -0.04 1.64 1.82 2nvyE1 LEU 149 HB3 0.07 0.02 0.01 -0.04 1.64 1.70 2nvyE1 LEU 149 HG 0.06 0.02 0.02 -0.04 1.64 1.69 2nvyE1 LEU 149 HD13 0.06 0.00 -0.07 -0.04 0.93 0.88 2nvyE1 LEU 149 HD23 0.13 -0.01 -0.00 -0.04 0.89 0.96 2nvyE1 VAL 150 H 0.17 0.21 -0.83 -0.55 8.24 7.24 2nvyE1 VAL 150 HA 0.08 0.07 0.71 -0.75 4.13 4.24 2nvyE1 VAL 150 HB 0.05 0.21 0.09 -0.04 2.12 2.43 2nvyE1 VAL 150 HG13 -0.07 -0.01 -0.12 -0.04 0.97 0.73 2nvyE1 VAL 150 HG23 -0.02 -0.08 -0.16 -0.04 0.95 0.65 2nvyE1 PRO 151 HA 0.05 0.13 0.59 -0.51 4.44 4.69 2nvyE1 PRO 151 HB2 -0.01 0.11 -0.17 -0.04 2.28 2.17 2nvyE1 PRO 151 HB3 0.02 -0.04 0.06 -0.04 2.02 2.02 2nvyE1 PRO 151 HG2 -0.03 -0.02 -0.15 -0.04 2.03 1.78 2nvyE1 PRO 151 HG3 0.03 0.01 -0.02 -0.04 2.03 2.01 2nvyE1 PRO 151 HD2 0.32 -0.03 0.15 -0.04 3.68 4.08 2nvyE1 PRO 151 HD3 0.10 0.43 0.32 -0.04 3.65 4.47 2nvyE1 LYS 152 H 0.03 0.27 0.21 -0.55 8.42 8.38 2nvyE1 LYS 152 HA 0.10 0.09 0.52 -0.75 4.32 4.28 2nvyE1 LYS 152 HB2 0.01 0.06 0.26 -0.04 1.87 2.16 2nvyE1 LYS 152 HB3 0.03 -0.02 0.00 -0.04 1.79 1.76 2nvyE1 LYS 152 HG2 0.05 0.04 0.03 -0.04 1.46 1.54 2nvyE1 LYS 152 HG3 0.04 0.04 0.05 -0.04 1.46 1.55 2nvyE1 LYS 152 HD2 0.01 -0.03 0.03 -0.04 1.69 1.67 2nvyE1 LYS 152 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.64 2nvyE1 LYS 152 HE2 0.01 0.06 0.01 -0.04 2.99 3.03 2nvyE1 LYS 152 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 2nvyE1 HIS 153 H 0.26 0.23 0.24 -0.55 8.41 8.59 2nvyE1 HIS 153 HA 0.01 0.21 0.82 -0.75 4.63 4.91 2nvyE1 HIS 153 HB2 0.04 0.01 0.09 -0.04 3.26 3.37 2nvyE1 HIS 153 HB3 0.04 -0.04 -0.14 -0.04 3.20 3.02 2nvyE1 HIS 153 HD2 0.02 -0.05 -0.16 -0.04 6.97 6.73 2nvyE1 HIS 153 HE1 -0.01 0.02 -0.07 -0.04 7.75 7.65 2nvyE1 ILE 154 H 0.07 0.52 0.13 -0.55 8.25 8.41 2nvyE1 ILE 154 HA 0.12 0.21 0.88 -0.75 4.18 4.63 2nvyE1 ILE 154 HB 0.05 -0.01 0.08 -0.04 1.89 1.97 2nvyE1 ILE 154 HG12 0.08 0.17 -0.26 -0.04 1.49 1.44 2nvyE1 ILE 154 HG13 0.04 -0.03 -0.38 -0.04 1.21 0.80 2nvyE1 ILE 154 HG23 0.10 -0.01 -0.17 -0.04 0.93 0.81 2nvyE1 ILE 154 HD13 0.05 -0.02 -0.07 -0.04 0.88 0.80 2nvyE1 ARG 155 H 0.12 0.25 0.12 -0.55 8.46 8.40 2nvyE1 ARG 155 HA 0.09 0.06 0.53 -0.75 4.34 4.26 2nvyE1 ARG 155 HB2 -0.00 0.06 0.09 -0.04 1.90 2.01 2nvyE1 ARG 155 HB3 -0.09 0.02 0.10 -0.04 1.80 1.79 2nvyE1 ARG 155 HG2 -0.07 0.07 -0.08 -0.04 1.67 1.55 2nvyE1 ARG 155 HG3 -0.01 -0.06 -0.04 -0.04 1.67 1.52 2nvyE1 ARG 155 HD2 -0.15 -0.09 -0.00 -0.04 3.22 2.93 2nvyE1 ARG 155 HD3 -0.13 0.14 -0.06 -0.04 3.22 3.13 2nvyE1 LEU 156 H 0.13 0.62 0.41 -0.55 8.37 8.98 2nvyE1 LEU 156 HA 0.20 0.07 0.78 -0.75 4.35 4.65 2nvyE1 LEU 156 HB2 0.11 0.03 0.09 -0.04 1.64 1.82 2nvyE1 LEU 156 HB3 0.10 -0.08 -0.05 -0.04 1.64 1.57 2nvyE1 LEU 156 HG 0.15 -0.01 -0.05 -0.04 1.64 1.69 2nvyE1 LEU 156 HD13 0.17 -0.02 -0.19 -0.04 0.93 0.86 2nvyE1 LEU 156 HD23 0.13 0.01 -0.10 -0.04 0.89 0.88 2nvyE1 SER 157 H 0.16 0.13 0.19 -0.55 8.46 8.39 2nvyE1 SER 157 HA 0.48 0.20 0.57 -0.75 4.49 4.98 2nvyE1 SER 157 HB2 0.02 0.23 0.17 -0.04 3.95 4.33 2nvyE1 SER 157 HB3 -0.15 0.14 0.16 -0.04 3.93 4.04 2nvyE1 SER 158 H 0.14 0.28 0.22 -0.55 8.46 8.55 2nvyE1 SER 158 HA 0.06 0.11 0.43 -0.75 4.49 4.33 2nvyE1 SER 158 HB2 0.04 0.03 0.15 -0.04 3.95 4.13 2nvyE1 SER 158 HB3 0.06 0.08 0.17 -0.04 3.93 4.20 2nvyE1 ASP 159 H 0.04 0.02 -0.55 -0.55 8.40 7.37 2nvyE1 ASP 159 HA 0.01 0.15 0.60 -0.75 4.63 4.64 2nvyE1 ASP 159 HB2 0.01 0.06 0.07 -0.04 2.71 2.81 2nvyE1 ASP 159 HB3 -0.01 -0.02 0.08 -0.04 2.70 2.71 2nvyE1 GLU 160 H 0.02 0.08 -0.00 -0.55 8.60 8.15 2nvyE1 GLU 160 HA 0.00 0.09 0.57 -0.75 4.29 4.21 2nvyE1 GLU 160 HB2 0.05 0.05 0.14 -0.04 2.09 2.29 2nvyE1 GLU 160 HB3 0.04 0.03 0.02 -0.04 1.99 2.03 2nvyE1 GLU 160 HG2 0.00 0.05 0.07 -0.04 2.34 2.42 2nvyE1 GLU 160 HG3 -0.01 -0.05 0.11 -0.04 2.34 2.34 2nvyE1 LYS 161 H 0.04 0.67 -0.19 -0.55 8.42 8.38 2nvyE1 LYS 161 HA -0.01 0.02 0.40 -0.75 4.32 3.98 2nvyE1 LYS 161 HB2 0.04 0.07 -0.02 -0.04 1.87 1.93 2nvyE1 LYS 161 HB3 0.03 0.06 0.10 -0.04 1.79 1.94 2nvyE1 LYS 161 HG2 0.00 -0.01 -0.17 -0.04 1.46 1.24 2nvyE1 LYS 161 HG3 0.00 -0.06 0.02 -0.04 1.46 1.39 2nvyE1 LYS 161 HD2 0.03 -0.07 0.10 -0.04 1.69 1.71 2nvyE1 LYS 161 HD3 0.03 -0.01 0.04 -0.04 1.68 1.70 2nvyE1 LYS 161 HE2 0.01 -0.06 -0.01 -0.04 2.99 2.89 2nvyE1 LYS 161 HE3 0.01 -0.06 0.01 -0.04 2.99 2.91 2nvyE1 ARG 162 H 0.01 0.39 -0.31 -0.55 8.46 8.00 2nvyE1 ARG 162 HA -0.00 0.01 0.28 -0.75 4.34 3.87 2nvyE1 ARG 162 HB2 0.00 0.09 0.19 -0.04 1.90 2.14 2nvyE1 ARG 162 HB3 -0.00 -0.04 0.03 -0.04 1.80 1.75 2nvyE1 ARG 162 HG2 0.01 -0.06 0.07 -0.04 1.67 1.64 2nvyE1 ARG 162 HG3 0.01 0.37 0.23 -0.04 1.67 2.23 2nvyE1 ARG 162 HD2 0.01 -0.03 0.06 -0.04 3.22 3.22 2nvyE1 ARG 162 HD3 0.00 -0.04 0.03 -0.04 3.22 3.18 2nvyE1 GLU 163 H -0.01 0.36 -0.38 -0.55 8.60 8.03 2nvyE1 GLU 163 HA -0.02 -0.01 0.34 -0.75 4.29 3.85 2nvyE1 GLU 163 HB2 -0.01 0.05 0.16 -0.04 2.09 2.25 2nvyE1 GLU 163 HB3 -0.01 0.15 0.14 -0.04 1.99 2.22 2nvyE1 GLU 163 HG2 -0.01 -0.01 -0.00 -0.04 2.34 2.27 2nvyE1 GLU 163 HG3 -0.02 -0.05 -0.01 -0.04 2.34 2.21 2nvyE1 LEU 164 H -0.04 0.54 -0.19 -0.55 8.37 8.13 2nvyE1 LEU 164 HA -0.04 -0.01 0.38 -0.75 4.35 3.92 2nvyE1 LEU 164 HB2 -0.22 0.01 0.09 -0.04 1.64 1.49 2nvyE1 LEU 164 HB3 -0.12 0.09 0.24 -0.04 1.64 1.81 2nvyE1 LEU 164 HG -0.24 0.01 -0.25 -0.04 1.64 1.12 2nvyE1 LEU 164 HD13 -0.97 -0.01 -0.06 -0.04 0.93 -0.15 2nvyE1 LEU 164 HD23 -0.34 -0.01 -0.09 -0.04 0.89 0.41 2nvyE1 LEU 165 H -0.04 0.42 0.04 -0.55 8.37 8.24 2nvyE1 LEU 165 HA 0.01 -0.04 0.30 -0.75 4.35 3.86 2nvyE1 LEU 165 HB2 -0.01 0.08 0.03 -0.04 1.64 1.71 2nvyE1 LEU 165 HB3 0.00 0.10 0.12 -0.04 1.64 1.81 2nvyE1 LEU 165 HG -0.04 -0.07 0.02 -0.04 1.64 1.51 2nvyE1 LEU 165 HD13 -0.01 0.07 -0.07 -0.04 0.93 0.88 2nvyE1 LEU 165 HD23 -0.00 0.00 -0.09 -0.04 0.89 0.76 2nvyE1 LYS 166 H -0.01 0.29 -0.91 -0.55 8.42 7.24 2nvyE1 LYS 166 HA -0.00 0.06 0.75 -0.75 4.32 4.37 2nvyE1 LYS 166 HB2 -0.01 0.08 0.07 -0.04 1.87 1.97 2nvyE1 LYS 166 HB3 -0.02 0.05 0.22 -0.04 1.79 2.00 2nvyE1 LYS 166 HG2 -0.02 0.00 -0.15 -0.04 1.46 1.25 2nvyE1 LYS 166 HG3 -0.01 -0.04 0.01 -0.04 1.46 1.38 2nvyE1 LYS 166 HD2 -0.01 -0.00 -0.04 -0.04 1.69 1.59 2nvyE1 LYS 166 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 2nvyE1 LYS 166 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.90 2nvyE1 LYS 166 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2nvyE1 ARG 167 H -0.03 0.73 0.29 -0.55 8.46 8.90 2nvyE1 ARG 167 HA -0.10 -0.04 0.37 -0.75 4.34 3.81 2nvyE1 ARG 167 HB2 -0.10 0.09 0.19 -0.04 1.90 2.04 2nvyE1 ARG 167 HB3 -0.28 -0.07 0.06 -0.04 1.80 1.48 2nvyE1 ARG 167 HG2 -0.05 0.18 0.15 -0.04 1.67 1.91 2nvyE1 ARG 167 HG3 -0.08 -0.08 0.04 -0.04 1.67 1.51 2nvyE1 ARG 167 HD2 -0.09 -0.02 0.08 -0.04 3.22 3.15 2nvyE1 ARG 167 HD3 -0.06 -0.03 0.07 -0.04 3.22 3.15 2nvyE1 TYR 168 H 0.07 0.33 -0.55 -0.55 8.29 7.59 2nvyE1 TYR 168 HA -0.01 0.12 0.71 -0.75 4.56 4.62 2nvyE1 TYR 168 HB2 -0.06 0.07 -0.11 -0.04 3.06 2.91 2nvyE1 TYR 168 HB3 -0.02 -0.02 -0.11 -0.04 2.98 2.78 2nvyE1 TYR 168 HD2 -0.06 0.04 -0.02 -0.04 7.15 7.07 2nvyE1 TYR 168 HE2 0.01 -0.03 -0.02 -0.04 6.85 6.77 2nvyE1 ARG 169 H 0.05 0.21 -0.37 -0.55 8.46 7.80 2nvyE1 ARG 169 HA 0.02 0.11 0.46 -0.75 4.34 4.18 2nvyE1 ARG 169 HB2 0.03 -0.01 0.27 -0.04 1.90 2.15 2nvyE1 ARG 169 HB3 0.01 -0.10 0.11 -0.04 1.80 1.78 2nvyE1 ARG 169 HG2 -0.00 0.04 -0.09 -0.04 1.67 1.58 2nvyE1 ARG 169 HG3 0.01 -0.09 -0.91 -0.04 1.67 0.63 2nvyE1 ARG 169 HD2 -0.00 -0.00 -0.09 -0.04 3.22 3.08 2nvyE1 ARG 169 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.14 2nvyE1 LEU 170 H 0.03 0.43 0.14 -0.55 8.37 8.42 2nvyE1 LEU 170 HA 0.02 0.17 0.99 -0.75 4.35 4.78 2nvyE1 LEU 170 HB2 0.00 -0.08 -0.14 -0.04 1.64 1.38 2nvyE1 LEU 170 HB3 0.01 0.01 -0.10 -0.04 1.64 1.52 2nvyE1 LEU 170 HG 0.08 -0.10 -0.48 -0.04 1.64 1.10 2nvyE1 LEU 170 HD13 -0.08 -0.01 -0.19 -0.04 0.93 0.61 2nvyE1 LEU 170 HD23 0.05 0.08 -0.26 -0.04 0.89 0.71 2nvyE1 LYS 171 H 0.01 0.15 0.12 -0.55 8.42 8.15 2nvyE1 LYS 171 HA 0.01 0.12 0.63 -0.75 4.32 4.32 2nvyE1 LYS 171 HB2 0.01 -0.07 0.04 -0.04 1.87 1.81 2nvyE1 LYS 171 HB3 0.01 0.00 0.12 -0.04 1.79 1.87 2nvyE1 LYS 171 HG2 0.01 0.05 0.04 -0.04 1.46 1.51 2nvyE1 LYS 171 HG3 0.01 0.03 0.09 -0.04 1.46 1.56 2nvyE1 LYS 171 HD2 0.01 0.00 0.03 -0.04 1.69 1.69 2nvyE1 LYS 171 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 2nvyE1 LYS 171 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 2nvyE1 LYS 171 HE3 0.01 0.02 0.01 -0.04 2.99 2.98 2nvyE1 GLU 172 H 0.00 0.17 0.14 -0.55 8.60 8.37 2nvyE1 GLU 172 HA 0.00 0.10 0.28 -0.75 4.29 3.92 2nvyE1 GLU 172 HB2 0.01 -0.05 0.10 -0.04 2.09 2.10 2nvyE1 GLU 172 HB3 0.01 0.06 -0.01 -0.04 1.99 2.01 2nvyE1 GLU 172 HG2 0.00 0.03 0.07 -0.04 2.34 2.40 2nvyE1 GLU 172 HG3 0.00 -0.02 0.11 -0.04 2.34 2.39 2nvyE1 SER 173 H 0.01 -0.01 -0.46 -0.55 8.46 7.45 2nvyE1 SER 173 HA 0.01 0.11 0.26 -0.75 4.49 4.11 2nvyE1 SER 173 HB2 0.01 0.03 0.05 -0.04 3.95 3.99 2nvyE1 SER 173 HB3 0.01 -0.04 0.04 -0.04 3.93 3.89 2nvyE1 GLN 174 H 0.00 0.54 -0.42 -0.55 8.47 8.05 2nvyE1 GLN 174 HA 0.01 0.09 0.57 -0.75 4.36 4.27 2nvyE1 GLN 174 HB2 0.01 0.10 0.06 -0.04 2.15 2.27 2nvyE1 GLN 174 HB3 0.01 0.00 0.06 -0.04 2.02 2.05 2nvyE1 GLN 174 HG2 0.01 0.02 -0.00 -0.04 2.40 2.39 2nvyE1 GLN 174 HG3 0.01 -0.13 -0.08 -0.04 2.39 2.14 2nvyE1 GLN 174 HE21 0.01 0.04 0.05 -0.04 6.97 7.03 2nvyE1 GLN 174 HE22 0.01 -0.01 0.02 -0.04 7.69 7.67 2nvyE1 LEU 175 H 0.00 0.23 -0.19 -0.55 8.37 7.86 2nvyE1 LEU 175 HA -0.01 0.05 0.67 -0.75 4.35 4.31 2nvyE1 LEU 175 HB2 0.01 0.11 0.09 -0.04 1.64 1.81 2nvyE1 LEU 175 HB3 0.02 0.08 -0.03 -0.04 1.64 1.68 2nvyE1 LEU 175 HG -0.02 -0.04 -0.08 -0.04 1.64 1.45 2nvyE1 LEU 175 HD13 -0.01 -0.03 -0.06 -0.04 0.93 0.79 2nvyE1 LEU 175 HD23 -0.04 -0.02 -0.08 -0.04 0.89 0.71 2nvyE1 PRO 176 HA 0.01 0.01 0.53 -0.51 4.44 4.48 2nvyE1 PRO 176 HB2 0.02 0.13 0.09 -0.04 2.28 2.47 2nvyE1 PRO 176 HB3 0.02 -0.05 0.11 -0.04 2.02 2.06 2nvyE1 PRO 176 HG2 0.02 0.00 0.19 -0.04 2.03 2.20 2nvyE1 PRO 176 HG3 0.02 -0.01 0.14 -0.04 2.03 2.14 2nvyE1 PRO 176 HD2 0.02 0.05 0.31 -0.04 3.68 4.02 2nvyE1 PRO 176 HD3 0.00 0.21 0.25 -0.04 3.65 4.08 2nvyE1 ARG 177 H 0.02 0.11 0.18 -0.55 8.46 8.21 2nvyE1 ARG 177 HA 0.02 0.22 0.90 -0.75 4.34 4.73 2nvyE1 ARG 177 HB2 0.01 -0.08 0.02 -0.04 1.90 1.82 2nvyE1 ARG 177 HB3 0.02 -0.06 -0.03 -0.04 1.80 1.68 2nvyE1 ARG 177 HG2 0.01 0.06 -0.10 -0.04 1.67 1.61 2nvyE1 ARG 177 HG3 0.01 0.20 -0.35 -0.04 1.67 1.49 2nvyE1 ARG 177 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 2nvyE1 ARG 177 HD3 0.01 -0.11 -0.04 -0.04 3.22 3.03 2nvyE1 ILE 178 H 0.03 0.58 0.05 -0.55 8.25 8.36 2nvyE1 ILE 178 HA 0.03 0.12 0.70 -0.75 4.18 4.28 2nvyE1 ILE 178 HB 0.06 0.07 -0.23 -0.04 1.89 1.75 2nvyE1 ILE 178 HG12 0.05 0.08 -0.13 -0.04 1.49 1.45 2nvyE1 ILE 178 HG13 0.06 -0.06 0.07 -0.04 1.21 1.24 2nvyE1 ILE 178 HG23 0.05 0.00 -0.42 -0.04 0.93 0.52 2nvyE1 ILE 178 HD13 0.15 -0.01 -0.12 -0.04 0.88 0.86 2nvyE1 GLN 179 H 0.02 0.16 0.10 -0.55 8.47 8.21 2nvyE1 GLN 179 HA 0.01 0.07 0.57 -0.75 4.36 4.26 2nvyE1 GLN 179 HB2 0.01 -0.04 0.07 -0.04 2.15 2.14 2nvyE1 GLN 179 HB3 0.00 -0.02 0.05 -0.04 2.02 2.01 2nvyE1 GLN 179 HG2 0.01 0.01 0.03 -0.04 2.40 2.41 2nvyE1 GLN 179 HG3 0.01 0.06 0.01 -0.04 2.39 2.43 2nvyE1 GLN 179 HE21 0.00 0.04 -0.01 -0.04 6.97 6.97 2nvyE1 GLN 179 HE22 0.00 0.02 -0.01 -0.04 7.69 7.66 2nvyE1 ARG 180 H 0.01 0.12 0.20 -0.55 8.46 8.24 2nvyE1 ARG 180 HA 0.01 0.14 0.34 -0.75 4.34 4.07 2nvyE1 ARG 180 HB2 0.00 -0.02 0.13 -0.04 1.90 1.97 2nvyE1 ARG 180 HB3 -0.00 -0.05 0.12 -0.04 1.80 1.83 2nvyE1 ARG 180 HG2 -0.01 0.01 -0.16 -0.04 1.67 1.47 2nvyE1 ARG 180 HG3 -0.01 0.13 0.05 -0.04 1.67 1.80 2nvyE1 ARG 180 HD2 -0.01 -0.01 0.00 -0.04 3.22 3.17 2nvyE1 ARG 180 HD3 -0.01 0.07 0.01 -0.04 3.22 3.25 2nvyE1 ALA 181 H -0.00 -0.01 -0.28 -0.55 8.40 7.55 2nvyE1 ALA 181 HA -0.02 0.22 0.47 -0.75 4.34 4.26 2nvyE1 ALA 181 HB3 -0.02 0.01 0.05 -0.04 1.41 1.41 2nvyE1 ASP 182 H 0.01 0.50 -0.51 -0.55 8.40 7.85 2nvyE1 ASP 182 HA -0.00 0.13 0.51 -0.75 4.63 4.52 2nvyE1 ASP 182 HB2 0.02 -0.15 0.18 -0.04 2.71 2.71 2nvyE1 ASP 182 HB3 0.02 0.10 0.15 -0.04 2.70 2.92 2nvyE1 PRO 183 HA 0.04 0.09 0.27 -0.51 4.44 4.33 2nvyE1 PRO 183 HB2 -0.05 0.02 -0.00 -0.04 2.28 2.20 2nvyE1 PRO 183 HB3 -0.02 0.07 0.11 -0.04 2.02 2.14 2nvyE1 PRO 183 HG2 -0.03 0.04 0.10 -0.04 2.03 2.10 2nvyE1 PRO 183 HG3 -0.01 0.09 0.15 -0.04 2.03 2.22 2nvyE1 PRO 183 HD2 -0.02 0.06 0.21 -0.04 3.68 3.89 2nvyE1 PRO 183 HD3 -0.01 0.21 0.32 -0.04 3.65 4.13 2nvyE1 VAL 184 H -0.05 0.02 -0.44 -0.55 8.24 7.22 2nvyE1 VAL 184 HA -0.12 0.17 0.72 -0.75 4.13 4.15 2nvyE1 VAL 184 HB -0.32 -0.02 -0.05 -0.04 2.12 1.69 2nvyE1 VAL 184 HG13 -0.72 0.03 -0.04 -0.04 0.97 0.20 2nvyE1 VAL 184 HG23 -0.24 0.00 -0.08 -0.04 0.95 0.59 2nvyE1 ALA 185 H 0.01 0.03 -0.11 -0.55 8.40 7.78 2nvyE1 ALA 185 HA 0.05 0.05 0.33 -0.75 4.34 4.02 2nvyE1 ALA 185 HB3 0.03 0.01 0.03 -0.04 1.41 1.44 2nvyE1 LEU 186 H 0.05 0.59 -0.16 -0.55 8.37 8.29 2nvyE1 LEU 186 HA 0.03 0.06 0.38 -0.75 4.35 4.07 2nvyE1 LEU 186 HB2 0.11 -0.01 -0.08 -0.04 1.64 1.62 2nvyE1 LEU 186 HB3 -0.06 -0.01 -0.10 -0.04 1.64 1.43 2nvyE1 LEU 186 HG -0.00 0.02 -0.37 -0.04 1.64 1.25 2nvyE1 LEU 186 HD13 -0.06 -0.02 -0.06 -0.04 0.93 0.76 2nvyE1 LEU 186 HD23 -0.07 -0.01 -0.01 -0.04 0.89 0.76 2nvyE1 TYR 187 H 0.24 0.30 -0.38 -0.55 8.29 7.90 2nvyE1 TYR 187 HA 0.12 0.01 0.39 -0.75 4.56 4.32 2nvyE1 TYR 187 HB2 -0.00 0.00 0.15 -0.04 3.06 3.17 2nvyE1 TYR 187 HB3 -0.04 0.10 0.15 -0.04 2.98 3.15 2nvyE1 TYR 187 HD2 -0.12 0.05 -0.15 -0.04 7.15 6.89 2nvyE1 TYR 187 HE2 -0.12 0.03 -0.06 -0.04 6.85 6.65 2nvyE1 LEU 188 H 0.15 0.40 -0.39 -0.55 8.37 7.98 2nvyE1 LEU 188 HA 0.00 0.13 0.56 -0.75 4.35 4.29 2nvyE1 LEU 188 HB2 0.08 -0.00 0.02 -0.04 1.64 1.69 2nvyE1 LEU 188 HB3 0.05 -0.06 -0.06 -0.04 1.64 1.53 2nvyE1 LEU 188 HG 0.16 0.03 -0.07 -0.04 1.64 1.72 2nvyE1 LEU 188 HD13 0.13 -0.02 -0.19 -0.04 0.93 0.81 2nvyE1 LEU 188 HD23 0.15 0.03 -0.07 -0.04 0.89 0.96 2nvyE1 GLY 189 H 0.07 0.22 -0.60 -0.55 8.43 7.57 2nvyE1 GLY 189 HA2 0.03 -0.02 0.25 -0.51 4.01 3.77 2nvyE1 GLY 189 HA3 0.02 0.01 0.46 -0.51 4.01 3.98 2nvyE1 LEU 190 H 0.03 0.47 -0.05 -0.55 8.37 8.26 2nvyE1 LEU 190 HA -0.00 0.10 0.47 -0.75 4.35 4.17 2nvyE1 LEU 190 HB2 0.03 -0.04 0.02 -0.04 1.64 1.61 2nvyE1 LEU 190 HB3 0.02 -0.09 -0.22 -0.04 1.64 1.32 2nvyE1 LEU 190 HG 0.05 0.05 -0.11 -0.04 1.64 1.59 2nvyE1 LEU 190 HD13 0.06 -0.04 -0.16 -0.04 0.93 0.75 2nvyE1 LEU 190 HD23 0.02 0.03 -0.18 -0.04 0.89 0.72 2nvyE1 LYS 191 H -0.01 0.20 0.13 -0.55 8.42 8.18 2nvyE1 LYS 191 HA -0.00 0.12 0.86 -0.75 4.32 4.54 2nvyE1 LYS 191 HB2 -0.01 -0.02 0.12 -0.04 1.87 1.91 2nvyE1 LYS 191 HB3 -0.00 0.05 -0.00 -0.04 1.79 1.80 2nvyE1 LYS 191 HG2 -0.00 -0.01 -0.05 -0.04 1.46 1.36 2nvyE1 LYS 191 HG3 -0.01 0.10 -0.19 -0.04 1.46 1.32 2nvyE1 LYS 191 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.59 2nvyE1 LYS 191 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.62 2nvyE1 LYS 191 HE2 0.01 0.04 -0.05 -0.04 2.99 2.94 2nvyE1 LYS 191 HE3 -0.00 0.04 -0.08 -0.04 2.99 2.91 2nvyE1 ARG 192 H 0.00 0.12 0.06 -0.55 8.46 8.09 2nvyE1 ARG 192 HA 0.01 -0.05 0.18 -0.75 4.34 3.73 2nvyE1 ARG 192 HB2 0.00 -0.04 0.04 -0.04 1.90 1.86 2nvyE1 ARG 192 HB3 0.00 -0.04 0.10 -0.04 1.80 1.82 2nvyE1 ARG 192 HG2 0.01 0.03 -0.53 -0.04 1.67 1.14 2nvyE1 ARG 192 HG3 0.01 0.22 -0.03 -0.04 1.67 1.83 2nvyE1 ARG 192 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.14 2nvyE1 ARG 192 HD3 0.00 -0.04 -0.06 -0.04 3.22 3.09 2nvyE1 GLY 193 H 0.01 0.52 0.20 -0.55 8.43 8.62 2nvyE1 GLY 193 HA2 0.01 -0.03 0.37 -0.51 4.01 3.85 2nvyE1 GLY 193 HA3 0.01 0.14 0.78 -0.51 4.01 4.43 2nvyE1 GLU 194 H 0.01 0.74 -0.19 -0.55 8.60 8.62 2nvyE1 GLU 194 HA 0.03 0.03 0.65 -0.75 4.29 4.24 2nvyE1 GLU 194 HB2 0.01 -0.01 0.13 -0.04 2.09 2.17 2nvyE1 GLU 194 HB3 0.01 0.03 -0.01 -0.04 1.99 1.98 2nvyE1 GLU 194 HG2 -0.01 -0.02 0.07 -0.04 2.34 2.34 2nvyE1 GLU 194 HG3 -0.01 0.11 0.06 -0.04 2.34 2.47 2nvyE1 VAL 195 H 0.05 0.15 0.22 -0.55 8.24 8.11 2nvyE1 VAL 195 HA 0.05 0.20 0.91 -0.75 4.13 4.55 2nvyE1 VAL 195 HB 0.05 -0.06 0.09 -0.04 2.12 2.16 2nvyE1 VAL 195 HG13 0.11 -0.03 -0.34 -0.04 0.97 0.67 2nvyE1 VAL 195 HG23 0.02 0.02 -0.11 -0.04 0.95 0.84 2nvyE1 VAL 196 H 0.07 0.88 0.33 -0.55 8.24 8.97 2nvyE1 VAL 196 HA 0.09 0.27 1.05 -0.75 4.13 4.79 2nvyE1 VAL 196 HB 0.02 0.01 -0.26 -0.04 2.12 1.85 2nvyE1 VAL 196 HG13 0.13 -0.01 -0.39 -0.04 0.97 0.67 2nvyE1 VAL 196 HG23 0.11 -0.02 -0.08 -0.04 0.95 0.92 2nvyE1 LYS 197 H 0.09 0.53 0.19 -0.55 8.42 8.68 2nvyE1 LYS 197 HA -0.21 0.08 0.61 -0.75 4.32 4.04 2nvyE1 LYS 197 HB2 0.17 -0.03 0.03 -0.04 1.87 2.00 2nvyE1 LYS 197 HB3 0.02 -0.00 0.10 -0.04 1.79 1.87 2nvyE1 LYS 197 HG2 -0.23 0.03 -0.35 -0.04 1.46 0.87 2nvyE1 LYS 197 HG3 -0.30 -0.01 -0.14 -0.04 1.46 0.97 2nvyE1 LYS 197 HD2 0.06 -0.00 -0.07 -0.04 1.69 1.64 2nvyE1 LYS 197 HD3 -0.03 -0.01 -0.13 -0.04 1.68 1.47 2nvyE1 LYS 197 HE2 -0.04 -0.01 -0.11 -0.04 2.99 2.80 2nvyE1 LYS 197 HE3 0.17 0.00 -0.08 -0.04 2.99 3.04 2nvyE1 ILE 198 H -0.38 1.07 0.33 -0.55 8.25 8.73 2nvyE1 ILE 198 HA -0.24 0.43 0.99 -0.75 4.18 4.60 2nvyE1 ILE 198 HB -0.26 -0.03 0.12 -0.04 1.89 1.68 2nvyE1 ILE 198 HG12 -0.96 -0.02 -0.16 -0.04 1.49 0.32 2nvyE1 ILE 198 HG13 -0.36 -0.05 -0.48 -0.04 1.21 0.28 2nvyE1 ILE 198 HG23 -0.26 -0.01 -0.29 -0.04 0.93 0.33 2nvyE1 ILE 198 HD13 -0.17 -0.01 -0.21 -0.04 0.88 0.45 2nvyE1 ILE 199 H -0.10 0.69 0.14 -0.55 8.25 8.43 2nvyE1 ILE 199 HA -0.13 0.11 0.79 -0.75 4.18 4.20 2nvyE1 ILE 199 HB -0.03 -0.01 0.22 -0.04 1.89 2.03 2nvyE1 ILE 199 HG12 -0.05 -0.02 -0.08 -0.04 1.49 1.29 2nvyE1 ILE 199 HG13 -0.11 -0.07 -0.27 -0.04 1.21 0.72 2nvyE1 ILE 199 HG23 -0.02 -0.02 -0.12 -0.04 0.93 0.73 2nvyE1 ILE 199 HD13 -0.01 0.01 -0.09 -0.04 0.88 0.76 2nvyE1 ARG 200 H -0.05 0.60 0.33 -0.55 8.46 8.78 2nvyE1 ARG 200 HA -0.00 0.18 1.15 -0.75 4.34 4.92 2nvyE1 ARG 200 HB2 0.03 0.12 0.03 -0.04 1.90 2.03 2nvyE1 ARG 200 HB3 -0.01 0.00 -0.07 -0.04 1.80 1.69 2nvyE1 ARG 200 HG2 0.01 0.03 -0.06 -0.04 1.67 1.62 2nvyE1 ARG 200 HG3 0.13 -0.06 -0.06 -0.04 1.67 1.64 2nvyE1 ARG 200 HD2 0.05 0.02 -0.07 -0.04 3.22 3.18 2nvyE1 ARG 200 HD3 0.02 0.04 -0.06 -0.04 3.22 3.18 2nvyE1 LYS 201 H 0.01 0.15 0.16 -0.55 8.42 8.18 2nvyE1 LYS 201 HA 0.02 0.14 0.68 -0.75 4.32 4.40 2nvyE1 LYS 201 HB2 0.01 -0.02 0.15 -0.04 1.87 1.96 2nvyE1 LYS 201 HB3 0.01 0.07 0.07 -0.04 1.79 1.89 2nvyE1 LYS 201 HG2 0.01 -0.03 0.09 -0.04 1.46 1.48 2nvyE1 LYS 201 HG3 0.00 0.01 0.05 -0.04 1.46 1.48 2nvyE1 LYS 201 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 2nvyE1 LYS 201 HD3 0.01 0.06 0.02 -0.04 1.68 1.73 2nvyE1 LYS 201 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.96 2nvyE1 LYS 201 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89 2nvyE1 SER 202 H 0.03 0.87 0.40 -0.55 8.46 9.21 2nvyE1 SER 202 HA 0.00 0.10 0.81 -0.75 4.49 4.65 2nvyE1 SER 202 HB2 0.03 0.00 -0.09 -0.04 3.95 3.85 2nvyE1 SER 202 HB3 0.05 0.06 -0.32 -0.04 3.93 3.68 2nvyE1 GLU 203 H -0.02 0.11 0.11 -0.55 8.60 8.25 2nvyE1 GLU 203 HA -0.01 0.21 0.67 -0.75 4.29 4.41 2nvyE1 GLU 203 HB2 -0.01 0.00 0.16 -0.04 2.09 2.20 2nvyE1 GLU 203 HB3 -0.01 0.01 0.01 -0.04 1.99 1.96 2nvyE1 GLU 203 HG2 -0.02 -0.00 0.03 -0.04 2.34 2.31 2nvyE1 GLU 203 HG3 -0.03 0.00 -0.17 -0.04 2.34 2.10 2nvyE1 THR 204 H -0.01 0.18 -0.41 -0.55 8.28 7.49 2nvyE1 THR 204 HA -0.02 0.16 0.65 -0.75 4.39 4.43 2nvyE1 THR 204 HB -0.06 -0.08 0.09 -0.04 4.32 4.23 2nvyE1 THR 204 HG23 -0.04 0.01 -0.14 -0.04 1.22 1.01 2nvyE1 SER 205 H -0.01 0.06 0.04 -0.55 8.46 8.01 2nvyE1 SER 205 HA 0.02 0.14 0.58 -0.75 4.49 4.48 2nvyE1 SER 205 HB2 0.05 0.03 0.08 -0.04 3.95 4.07 2nvyE1 SER 205 HB3 0.04 0.01 0.07 -0.04 3.93 4.01 2nvyE1 GLY 206 H 0.02 0.10 0.08 -0.55 8.43 8.08 2nvyE1 GLY 206 HA2 0.01 0.16 0.42 -0.51 4.01 4.09 2nvyE1 GLY 206 HA3 0.02 -0.01 0.35 -0.51 4.01 3.86 2nvyE1 ARG 207 H 0.03 0.12 0.07 -0.55 8.46 8.13 2nvyE1 ARG 207 HA 0.04 0.25 0.93 -0.75 4.34 4.80 2nvyE1 ARG 207 HB2 0.01 -0.01 -0.16 -0.04 1.90 1.70 2nvyE1 ARG 207 HB3 0.01 0.06 -0.05 -0.04 1.80 1.77 2nvyE1 ARG 207 HG2 0.02 -0.07 -0.20 -0.04 1.67 1.37 2nvyE1 ARG 207 HG3 0.02 -0.03 0.01 -0.04 1.67 1.62 2nvyE1 ARG 207 HD2 0.01 0.04 -0.09 -0.04 3.22 3.13 2nvyE1 ARG 207 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.12 2nvyE1 TYR 208 H 0.10 0.87 0.34 -0.55 8.29 9.04 2nvyE1 TYR 208 HA -0.02 0.09 0.65 -0.75 4.56 4.53 2nvyE1 TYR 208 HB2 -0.02 -0.04 -0.04 -0.04 3.06 2.92 2nvyE1 TYR 208 HB3 -0.04 0.06 0.02 -0.04 2.98 2.99 2nvyE1 TYR 208 HD2 -0.03 -0.00 -0.06 -0.04 7.15 7.02 2nvyE1 TYR 208 HE2 -0.03 0.00 -0.05 -0.04 6.85 6.73 2nvyE1 ALA 209 H -0.56 0.22 0.09 -0.55 8.40 7.61 2nvyE1 ALA 209 HA -0.36 0.37 1.17 -0.75 4.34 4.77 2nvyE1 ALA 209 HB3 -0.26 -0.01 -0.03 -0.04 1.41 1.07 2nvyE1 SER 210 H -0.47 0.63 0.31 -0.55 8.46 8.38 2nvyE1 SER 210 HA -0.56 0.20 1.03 -0.75 4.49 4.41 2nvyE1 SER 210 HB2 -0.19 -0.01 -0.01 -0.04 3.95 3.70 2nvyE1 SER 210 HB3 -0.16 0.01 0.04 -0.04 3.93 3.78 2nvyE1 TYR 211 H -0.02 0.22 0.20 -0.55 8.29 8.13 2nvyE1 TYR 211 HA -0.08 0.41 1.02 -0.75 4.56 5.16 2nvyE1 TYR 211 HB2 -0.09 -0.00 0.03 -0.04 3.06 2.96 2nvyE1 TYR 211 HB3 -0.05 0.00 -0.11 -0.04 2.98 2.78 2nvyE1 TYR 211 HD2 -0.12 0.01 -0.11 -0.04 7.15 6.89 2nvyE1 TYR 211 HE2 -0.09 0.02 -0.07 -0.04 6.85 6.66 2nvyE1 ARG 212 H 0.04 0.60 0.27 -0.55 8.46 8.82 2nvyE1 ARG 212 HA 0.04 0.46 0.55 -0.75 4.34 4.64 2nvyE1 ARG 212 HB2 0.02 -0.07 -0.14 -0.04 1.90 1.67 2nvyE1 ARG 212 HB3 0.03 -0.08 -0.56 -0.04 1.80 1.15 2nvyE1 ARG 212 HG2 0.00 0.03 -0.33 -0.04 1.67 1.33 2nvyE1 ARG 212 HG3 -0.04 -0.04 -0.52 -0.04 1.67 1.03 2nvyE1 ARG 212 HD2 -0.02 -0.01 -0.17 -0.04 3.22 2.97 2nvyE1 ARG 212 HD3 0.03 -0.09 -0.23 -0.04 3.22 2.89 2nvyE1 ILE 213 H 0.03 0.66 0.18 -0.55 8.25 8.57 2nvyE1 ILE 213 HA 0.04 0.12 0.72 -0.75 4.18 4.30 2nvyE1 ILE 213 HB 0.02 -0.04 -0.03 -0.04 1.89 1.80 2nvyE1 ILE 213 HG12 0.02 0.05 -0.31 -0.04 1.49 1.21 2nvyE1 ILE 213 HG13 0.02 0.03 -0.27 -0.04 1.21 0.96 2nvyE1 ILE 213 HG23 0.02 0.10 -0.01 -0.04 0.93 1.00 2nvyE1 ILE 213 HD13 0.01 -0.01 -0.03 -0.04 0.88 0.81 2nvyE1 CYS 214 H 0.03 0.78 0.12 -0.55 8.50 8.87 2nvyE1 CYS 214 HA 0.03 0.07 0.34 -0.75 4.58 4.26 2nvyE1 CYS 214 HB2 0.03 0.20 -0.03 -0.04 2.97 3.13 2nvyE1 CYS 214 HB3 0.02 -0.17 -0.06 -0.04 2.97 2.71 2nvyE1 MET 215 H 0.02 0.55 0.26 -0.55 8.47 8.75 2nvyE1 MET 215 HA 0.01 0.25 0.57 -0.75 4.52 4.60 2nvyE1 MET 215 HB2 0.01 -0.03 0.05 -0.04 2.15 2.14 2nvyE1 MET 215 HB3 0.01 -0.02 0.06 -0.04 2.03 2.04 2nvyE1 MET 215 HG2 0.02 0.12 -0.06 -0.04 2.63 2.66 2nvyE1 MET 215 HG3 0.01 -0.03 -0.06 -0.04 2.56 2.43 2nvyE1 MET 215 HE3 0.01 -0.02 -0.02 -0.04 2.10 2.03