============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TRP 4 1.040 43.972 -8.544 28.297 -99.200 -91.000 TRP6 4 1.020 45.131 -6.968 26.962 -99.200 -91.000 PHE 24 1.000 44.277 19.291 28.114 -99.200 -91.000 PHE 29 1.000 42.608 2.794 27.309 -99.200 -91.000 HIS 31 0.900 35.887 -5.606 23.482 -99.200 -91.000 PHE 51 1.000 45.749 23.856 6.473 -99.200 -91.000 HIS 55 0.900 48.962 17.231 14.730 -99.200 -91.000 TYR 72 0.840 50.179 -2.012 34.233 -99.200 -91.000 HIS 90 0.900 49.603 10.112 10.205 -99.200 -91.000 HIS 107 0.900 58.192 -11.125 20.201 -99.200 -91.000 HIS 112 0.900 63.546 -5.781 24.086 -99.200 -91.000 TRP 115 1.040 51.889 -3.981 22.719 -99.200 -91.000 TRP6 115 1.020 50.113 -5.432 23.299 -99.200 -91.000 PHE 120 1.000 39.988 0.042 11.818 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vi8E1 SER 0 HA -0.03 -0.11 0.21 -0.75 4.49 3.81 1vi8E1 SER 0 HB2 -0.03 -0.04 0.03 -0.04 3.95 3.87 1vi8E1 SER 0 HB3 -0.06 0.00 0.01 -0.04 3.93 3.84 1vi8E1 LEU 1 H -0.04 0.03 0.08 -0.55 8.37 7.90 1vi8E1 LEU 1 HA -0.13 0.05 0.49 -0.75 4.35 4.00 1vi8E1 LEU 1 HB2 0.00 -0.08 0.16 -0.04 1.64 1.69 1vi8E1 LEU 1 HB3 -0.02 0.00 0.13 -0.04 1.64 1.71 1vi8E1 LEU 1 HG 0.02 0.11 -0.15 -0.04 1.64 1.59 1vi8E1 LEU 1 HD13 0.15 -0.01 0.09 -0.04 0.93 1.12 1vi8E1 LEU 1 HD23 0.06 -0.01 -0.03 -0.04 0.89 0.87 1vi8E1 ILE 2 H -0.54 0.53 0.43 -0.55 8.25 8.12 1vi8E1 ILE 2 HA -0.17 0.18 0.95 -0.75 4.18 4.38 1vi8E1 ILE 2 HB -0.28 -0.06 0.08 -0.04 1.89 1.59 1vi8E1 ILE 2 HG12 -1.26 0.37 0.40 -0.04 1.49 0.96 1vi8E1 ILE 2 HG13 -1.28 -0.00 -0.15 -0.04 1.21 -0.27 1vi8E1 ILE 2 HG23 -0.26 0.04 0.00 -0.04 0.93 0.68 1vi8E1 ILE 2 HD13 -0.65 -0.03 -0.04 -0.04 0.88 0.12 1vi8E1 TRP 3 H -0.50 0.02 0.16 -0.55 7.97 7.11 1vi8E1 TRP 3 HA 0.02 0.10 0.38 -0.75 4.62 4.37 1vi8E1 TRP 3 HB2 -0.02 -0.06 0.00 -0.04 3.23 3.11 1vi8E1 TRP 3 HB3 -0.03 0.13 0.12 -0.04 3.23 3.41 1vi8E1 TRP 3 HD1 -0.01 -0.09 0.06 -0.04 7.22 7.14 1vi8E1 TRP 3 HE1 -0.02 0.71 0.11 -0.04 10.20 10.95 1vi8E1 TRP 3 HE3 0.06 0.07 -0.20 -0.04 7.59 7.47 1vi8E1 TRP 3 HZ2 0.02 0.08 -0.30 -0.04 7.44 7.20 1vi8E1 TRP 3 HZ3 -0.01 0.03 -0.08 -0.04 7.13 7.03 1vi8E1 TRP 3 HH2 -0.00 -0.06 -0.25 -0.04 7.19 6.83 1vi8E1 LYS 4 H 0.17 0.64 0.47 -0.55 8.42 9.15 1vi8E1 LYS 4 HA 0.06 0.08 0.74 -0.75 4.32 4.44 1vi8E1 LYS 4 HB2 0.02 0.21 -0.10 -0.04 1.87 1.95 1vi8E1 LYS 4 HB3 0.01 -0.14 -0.00 -0.04 1.79 1.62 1vi8E1 LYS 4 HG2 0.02 -0.06 -0.09 -0.04 1.46 1.29 1vi8E1 LYS 4 HG3 0.04 0.12 -0.08 -0.04 1.46 1.50 1vi8E1 LYS 4 HD2 0.01 0.13 -0.44 -0.04 1.69 1.36 1vi8E1 LYS 4 HD3 0.00 -0.14 -0.18 -0.04 1.68 1.31 1vi8E1 LYS 4 HE2 -0.00 -0.08 -0.05 -0.04 2.99 2.81 1vi8E1 LYS 4 HE3 -0.00 0.10 -0.02 -0.04 2.99 3.02 1vi8E1 ARG 5 H 0.07 0.29 0.16 -0.55 8.46 8.42 1vi8E1 ARG 5 HA -0.04 0.10 0.94 -0.75 4.34 4.59 1vi8E1 ARG 5 HB2 -0.23 -0.04 0.13 -0.04 1.90 1.72 1vi8E1 ARG 5 HB3 -0.15 -0.03 -0.01 -0.04 1.80 1.56 1vi8E1 ARG 5 HG2 -0.12 -0.07 -0.03 -0.04 1.67 1.40 1vi8E1 ARG 5 HG3 -0.18 0.24 -0.13 -0.04 1.67 1.56 1vi8E1 ARG 5 HD2 -1.01 -0.08 -0.12 -0.04 3.22 1.97 1vi8E1 ARG 5 HD3 -0.31 -0.10 -0.07 -0.04 3.22 2.70 1vi8E1 LYS 6 H -0.03 0.14 0.11 -0.55 8.42 8.09 1vi8E1 LYS 6 HA -0.07 0.13 0.69 -0.75 4.32 4.32 1vi8E1 LYS 6 HB2 -0.02 -0.01 0.12 -0.04 1.87 1.92 1vi8E1 LYS 6 HB3 -0.03 -0.04 -0.07 -0.04 1.79 1.61 1vi8E1 LYS 6 HG2 0.01 0.01 -0.01 -0.04 1.46 1.43 1vi8E1 LYS 6 HG3 0.02 0.05 -0.12 -0.04 1.46 1.37 1vi8E1 LYS 6 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 1vi8E1 LYS 6 HD3 -0.00 -0.04 -0.02 -0.04 1.68 1.57 1vi8E1 LYS 6 HE2 0.03 0.04 -0.03 -0.04 2.99 2.98 1vi8E1 LYS 6 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1vi8E1 ILE 7 H -0.16 0.29 0.18 -0.55 8.25 8.02 1vi8E1 ILE 7 HA -0.09 0.09 0.68 -0.75 4.18 4.10 1vi8E1 ILE 7 HB -0.15 0.12 -0.36 -0.04 1.89 1.46 1vi8E1 ILE 7 HG12 -0.14 0.04 -0.05 -0.04 1.49 1.30 1vi8E1 ILE 7 HG13 -0.08 -0.03 0.07 -0.04 1.21 1.12 1vi8E1 ILE 7 HG23 -0.32 0.01 -0.19 -0.04 0.93 0.38 1vi8E1 ILE 7 HD13 -0.12 0.02 -0.18 -0.04 0.88 0.56 1vi8E1 THR 8 H -0.08 0.09 0.14 -0.55 8.28 7.89 1vi8E1 THR 8 HA -0.07 0.29 0.84 -0.75 4.39 4.69 1vi8E1 THR 8 HB -0.03 -0.03 0.16 -0.04 4.32 4.37 1vi8E1 THR 8 HG23 -0.03 0.05 -0.02 -0.04 1.22 1.18 1vi8E1 LEU 9 H -0.04 0.22 0.15 -0.55 8.37 8.16 1vi8E1 LEU 9 HA -0.04 0.11 0.32 -0.75 4.35 3.98 1vi8E1 LEU 9 HB2 0.00 -0.05 0.11 -0.04 1.64 1.66 1vi8E1 LEU 9 HB3 0.03 0.13 -0.02 -0.04 1.64 1.74 1vi8E1 LEU 9 HG -0.00 -0.03 0.03 -0.04 1.64 1.60 1vi8E1 LEU 9 HD13 0.05 0.06 -0.01 -0.04 0.93 0.99 1vi8E1 LEU 9 HD23 0.03 0.01 -0.34 -0.04 0.89 0.55 1vi8E1 GLU 10 H -0.02 0.06 -0.16 -0.55 8.60 7.93 1vi8E1 GLU 10 HA -0.00 0.13 0.36 -0.75 4.29 4.02 1vi8E1 GLU 10 HB2 -0.01 0.04 0.08 -0.04 2.09 2.16 1vi8E1 GLU 10 HB3 -0.02 -0.08 0.07 -0.04 1.99 1.92 1vi8E1 GLU 10 HG2 -0.01 0.03 -0.24 -0.04 2.34 2.07 1vi8E1 GLU 10 HG3 -0.01 0.03 -0.02 -0.04 2.34 2.31 1vi8E1 ALA 11 H -0.05 0.01 -0.16 -0.55 8.40 7.65 1vi8E1 ALA 11 HA -0.04 0.08 0.38 -0.75 4.34 4.01 1vi8E1 ALA 11 HB3 -0.06 0.01 0.10 -0.04 1.41 1.42 1vi8E1 LEU 12 H -0.11 0.51 -0.30 -0.55 8.37 7.93 1vi8E1 LEU 12 HA -0.22 0.05 0.36 -0.75 4.35 3.78 1vi8E1 LEU 12 HB2 -0.26 0.08 0.00 -0.04 1.64 1.43 1vi8E1 LEU 12 HB3 -0.17 0.08 0.14 -0.04 1.64 1.65 1vi8E1 LEU 12 HG -1.29 -0.04 -0.14 -0.04 1.64 0.14 1vi8E1 LEU 12 HD13 -0.66 0.00 -0.04 -0.04 0.93 0.19 1vi8E1 LEU 12 HD23 -0.50 -0.01 -0.12 -0.04 0.89 0.22 1vi8E1 ASN 13 H -0.01 0.69 0.01 -0.55 8.53 8.68 1vi8E1 ASN 13 HA 0.14 0.02 0.49 -0.75 4.76 4.66 1vi8E1 ASN 13 HB2 0.04 0.07 0.13 -0.04 2.88 3.08 1vi8E1 ASN 13 HB3 0.06 -0.01 0.07 -0.04 2.79 2.86 1vi8E1 ASN 13 HD21 0.12 0.29 0.12 -0.04 7.03 7.51 1vi8E1 ASN 13 HD22 0.06 -0.03 -0.05 -0.04 7.74 7.67 1vi8E1 ALA 14 H -0.02 0.43 -0.34 -0.55 8.40 7.92 1vi8E1 ALA 14 HA 0.00 -0.01 0.43 -0.75 4.34 4.02 1vi8E1 ALA 14 HB3 -0.02 0.03 0.09 -0.04 1.41 1.46 1vi8E1 MET 15 H -0.04 0.37 -0.34 -0.55 8.47 7.91 1vi8E1 MET 15 HA -0.05 0.02 0.36 -0.75 4.52 4.10 1vi8E1 MET 15 HB2 -0.07 0.41 0.20 -0.04 2.15 2.65 1vi8E1 MET 15 HB3 -0.07 -0.09 -0.07 -0.04 2.03 1.76 1vi8E1 MET 15 HG2 -0.11 -0.05 0.04 -0.04 2.63 2.47 1vi8E1 MET 15 HG3 -0.10 0.13 0.09 -0.04 2.56 2.63 1vi8E1 MET 15 HE3 -0.19 -0.01 -0.04 -0.04 2.10 1.82 1vi8E1 GLY 16 H 0.04 0.27 -0.26 -0.55 8.43 7.93 1vi8E1 GLY 16 HA2 0.03 0.01 0.40 -0.51 4.01 3.94 1vi8E1 GLY 16 HA3 0.06 -0.01 0.24 -0.51 4.01 3.79 1vi8E1 GLU 17 H 0.01 0.48 -0.52 -0.55 8.60 8.02 1vi8E1 GLU 17 HA 0.03 -0.08 0.48 -0.75 4.29 3.96 1vi8E1 GLU 17 HB2 0.01 0.07 0.16 -0.04 2.09 2.29 1vi8E1 GLU 17 HB3 0.00 0.09 0.15 -0.04 1.99 2.19 1vi8E1 GLU 17 HG2 0.01 -0.02 -0.11 -0.04 2.34 2.18 1vi8E1 GLU 17 HG3 0.02 -0.05 0.04 -0.04 2.34 2.31 1vi8E1 GLY 18 H 0.05 0.10 0.23 -0.55 8.43 8.25 1vi8E1 GLY 18 HA2 0.02 -0.03 0.36 -0.51 4.01 3.86 1vi8E1 GLY 18 HA3 0.00 0.15 0.59 -0.51 4.01 4.25 1vi8E1 ASN 19 H 0.03 0.37 -0.14 -0.55 8.53 8.24 1vi8E1 ASN 19 HA -0.04 0.21 0.74 -0.75 4.76 4.91 1vi8E1 ASN 19 HB2 -0.02 -0.16 0.15 -0.04 2.88 2.81 1vi8E1 ASN 19 HB3 -0.02 0.14 -0.09 -0.04 2.79 2.78 1vi8E1 ASN 19 HD21 -0.01 0.41 -0.00 -0.04 7.03 7.38 1vi8E1 ASN 19 HD22 -0.02 0.03 -0.22 -0.04 7.74 7.49 1vi8E1 MET 20 H -0.02 0.20 0.12 -0.55 8.47 8.22 1vi8E1 MET 20 HA 0.06 0.05 0.31 -0.75 4.52 4.19 1vi8E1 MET 20 HB2 -0.02 0.04 0.13 -0.04 2.15 2.26 1vi8E1 MET 20 HB3 0.01 -0.02 0.10 -0.04 2.03 2.08 1vi8E1 MET 20 HG2 0.03 0.02 -0.22 -0.04 2.63 2.41 1vi8E1 MET 20 HG3 0.06 0.00 -0.01 -0.04 2.56 2.56 1vi8E1 MET 20 HE3 0.00 0.01 -0.03 -0.04 2.10 2.04 1vi8E1 VAL 21 H 0.03 0.10 -0.18 -0.55 8.24 7.64 1vi8E1 VAL 21 HA 0.03 0.03 0.32 -0.75 4.13 3.75 1vi8E1 VAL 21 HB 0.05 -0.01 0.11 -0.04 2.12 2.23 1vi8E1 VAL 21 HG13 0.08 0.03 -0.11 -0.04 0.97 0.93 1vi8E1 VAL 21 HG23 0.04 -0.00 -0.00 -0.04 0.95 0.95 1vi8E1 GLY 22 H 0.06 0.44 0.01 -0.55 8.43 8.39 1vi8E1 GLY 22 HA2 0.04 0.06 0.40 -0.51 4.01 3.99 1vi8E1 GLY 22 HA3 0.06 0.03 0.28 -0.51 4.01 3.87 1vi8E1 PHE 23 H 0.21 0.53 -0.08 -0.55 8.34 8.45 1vi8E1 PHE 23 HA -0.01 -0.01 0.33 -0.75 4.62 4.17 1vi8E1 PHE 23 HB2 -0.01 0.02 -0.09 -0.04 3.15 3.02 1vi8E1 PHE 23 HB3 -0.02 0.08 0.02 -0.04 3.06 3.10 1vi8E1 PHE 23 HD2 -0.01 -0.00 -0.07 -0.04 7.28 7.16 1vi8E1 PHE 23 HE2 -0.01 -0.00 -0.02 -0.04 7.38 7.30 1vi8E1 PHE 23 HZ -0.01 -0.01 -0.02 -0.04 7.32 7.24 1vi8E1 LEU 24 H 0.09 0.52 -0.29 -0.55 8.37 8.14 1vi8E1 LEU 24 HA -0.07 0.07 0.62 -0.75 4.35 4.22 1vi8E1 LEU 24 HB2 0.01 0.04 0.00 -0.04 1.64 1.65 1vi8E1 LEU 24 HB3 -0.01 -0.05 0.09 -0.04 1.64 1.62 1vi8E1 LEU 24 HG 0.10 0.12 -0.03 -0.04 1.64 1.78 1vi8E1 LEU 24 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.80 1vi8E1 LEU 24 HD23 0.06 -0.01 -0.16 -0.04 0.89 0.74 1vi8E1 ASP 25 H -0.03 0.60 -0.44 -0.55 8.40 7.98 1vi8E1 ASP 25 HA -0.03 0.07 0.31 -0.75 4.63 4.23 1vi8E1 ASP 25 HB2 -0.06 -0.02 -0.09 -0.04 2.71 2.49 1vi8E1 ASP 25 HB3 -0.05 0.10 0.07 -0.04 2.70 2.77 1vi8E1 ILE 26 H -0.02 0.46 -0.06 -0.55 8.25 8.07 1vi8E1 ILE 26 HA -0.09 0.27 0.75 -0.75 4.18 4.36 1vi8E1 ILE 26 HB -0.06 0.00 0.10 -0.04 1.89 1.89 1vi8E1 ILE 26 HG12 -0.08 -0.00 -0.11 -0.04 1.49 1.26 1vi8E1 ILE 26 HG13 -0.04 0.05 -0.19 -0.04 1.21 1.00 1vi8E1 ILE 26 HG23 -0.29 -0.03 -0.27 -0.04 0.93 0.30 1vi8E1 ILE 26 HD13 -0.03 -0.04 -0.14 -0.04 0.88 0.63 1vi8E1 ARG 27 H -0.12 0.59 0.33 -0.55 8.46 8.71 1vi8E1 ARG 27 HA -0.01 0.16 1.02 -0.75 4.34 4.75 1vi8E1 ARG 27 HB2 -0.03 -0.08 0.06 -0.04 1.90 1.81 1vi8E1 ARG 27 HB3 0.01 0.04 -0.00 -0.04 1.80 1.81 1vi8E1 ARG 27 HG2 -0.00 0.01 -0.21 -0.04 1.67 1.43 1vi8E1 ARG 27 HG3 -0.03 0.18 -0.38 -0.04 1.67 1.40 1vi8E1 ARG 27 HD2 -0.01 -0.05 -0.05 -0.04 3.22 3.07 1vi8E1 ARG 27 HD3 0.00 -0.03 -0.06 -0.04 3.22 3.09 1vi8E1 PHE 28 H 0.23 0.14 0.13 -0.55 8.34 8.28 1vi8E1 PHE 28 HA 0.00 0.14 0.78 -0.75 4.62 4.79 1vi8E1 PHE 28 HB2 -0.04 -0.03 0.08 -0.04 3.15 3.13 1vi8E1 PHE 28 HB3 -0.04 0.00 0.02 -0.04 3.06 3.00 1vi8E1 PHE 28 HD2 -0.04 0.00 -0.14 -0.04 7.28 7.06 1vi8E1 PHE 28 HE2 -0.06 0.00 -0.14 -0.04 7.38 7.15 1vi8E1 PHE 28 HZ -0.06 0.08 -0.25 -0.04 7.32 7.04 1vi8E1 GLU 29 H 0.14 0.64 0.47 -0.55 8.60 9.29 1vi8E1 GLU 29 HA 0.09 0.17 0.96 -0.75 4.29 4.76 1vi8E1 GLU 29 HB2 0.07 0.01 -0.05 -0.04 2.09 2.08 1vi8E1 GLU 29 HB3 0.07 -0.03 0.02 -0.04 1.99 2.01 1vi8E1 GLU 29 HG2 0.04 0.02 -0.09 -0.04 2.34 2.27 1vi8E1 GLU 29 HG3 0.02 0.06 -0.51 -0.04 2.34 1.87 1vi8E1 HIS 30 H 0.18 0.27 0.30 -0.55 8.41 8.62 1vi8E1 HIS 30 HA 0.06 0.15 0.79 -0.75 4.63 4.87 1vi8E1 HIS 30 HB2 0.05 0.09 -0.19 -0.04 3.26 3.18 1vi8E1 HIS 30 HB3 0.08 -0.07 0.04 -0.04 3.20 3.21 1vi8E1 HIS 30 HD2 0.11 -0.04 -0.21 -0.04 6.97 6.77 1vi8E1 HIS 30 HE1 0.06 0.01 -0.04 -0.04 7.75 7.73 1vi8E1 ILE 31 H -0.27 0.24 0.10 -0.55 8.25 7.78 1vi8E1 ILE 31 HA -0.05 0.20 1.05 -0.75 4.18 4.62 1vi8E1 ILE 31 HB -0.13 -0.05 0.22 -0.04 1.89 1.90 1vi8E1 ILE 31 HG12 -0.26 0.06 -0.07 -0.04 1.49 1.18 1vi8E1 ILE 31 HG13 -0.10 -0.17 -0.29 -0.04 1.21 0.61 1vi8E1 ILE 31 HG23 -0.28 0.05 -0.01 -0.04 0.93 0.66 1vi8E1 ILE 31 HD13 -0.18 0.00 -0.12 -0.04 0.88 0.55 1vi8E1 GLY 32 H 0.11 0.69 0.24 -0.55 8.43 8.93 1vi8E1 GLY 32 HA2 -0.03 0.17 0.80 -0.51 4.01 4.44 1vi8E1 GLY 32 HA3 0.12 -0.05 0.38 -0.51 4.01 3.96 1vi8E1 ASP 33 H 0.09 0.15 0.15 -0.55 8.40 8.24 1vi8E1 ASP 33 HA 0.07 0.07 0.47 -0.75 4.63 4.49 1vi8E1 ASP 33 HB2 -0.01 0.03 -0.00 -0.04 2.71 2.69 1vi8E1 ASP 33 HB3 -0.06 0.05 -0.58 -0.04 2.70 2.07 1vi8E1 ASP 34 H -0.01 -0.07 -0.10 -0.55 8.40 7.68 1vi8E1 ASP 34 HA -0.58 0.18 0.81 -0.75 4.63 4.28 1vi8E1 ASP 34 HB2 -0.12 -0.02 0.21 -0.04 2.71 2.74 1vi8E1 ASP 34 HB3 -0.19 0.29 -0.03 -0.04 2.70 2.73 1vi8E1 THR 35 H 0.19 0.05 -0.04 -0.55 8.28 7.93 1vi8E1 THR 35 HA 0.26 0.50 1.03 -0.75 4.39 5.43 1vi8E1 THR 35 HB 0.21 0.03 0.01 -0.04 4.32 4.53 1vi8E1 THR 35 HG23 0.12 -0.01 -0.24 -0.04 1.22 1.05 1vi8E1 LEU 36 H 0.30 0.55 0.37 -0.55 8.37 9.04 1vi8E1 LEU 36 HA 0.22 0.24 1.06 -0.75 4.35 5.12 1vi8E1 LEU 36 HB2 0.35 0.04 -0.10 -0.04 1.64 1.88 1vi8E1 LEU 36 HB3 0.19 -0.04 0.09 -0.04 1.64 1.84 1vi8E1 LEU 36 HG 0.31 -0.04 -0.14 -0.04 1.64 1.73 1vi8E1 LEU 36 HD13 -0.17 0.04 0.08 -0.04 0.93 0.84 1vi8E1 LEU 36 HD23 -0.18 0.02 -0.09 -0.04 0.89 0.59 1vi8E1 GLU 37 H 0.21 0.50 0.39 -0.55 8.60 9.15 1vi8E1 GLU 37 HA 0.12 0.43 1.27 -0.75 4.29 5.36 1vi8E1 GLU 37 HB2 0.15 -0.13 0.04 -0.04 2.09 2.11 1vi8E1 GLU 37 HB3 0.12 0.14 0.08 -0.04 1.99 2.28 1vi8E1 GLU 37 HG2 0.20 -0.00 -0.31 -0.04 2.34 2.19 1vi8E1 GLU 37 HG3 0.31 0.01 -0.14 -0.04 2.34 2.48 1vi8E1 ALA 38 H -0.02 0.54 0.40 -0.55 8.40 8.77 1vi8E1 ALA 38 HA -0.14 0.19 1.05 -0.75 4.34 4.69 1vi8E1 ALA 38 HB3 -0.69 -0.01 -0.19 -0.04 1.41 0.47 1vi8E1 THR 39 H -0.10 0.58 0.37 -0.55 8.28 8.58 1vi8E1 THR 39 HA -0.03 0.23 1.18 -0.75 4.39 5.03 1vi8E1 THR 39 HB -0.01 0.02 -0.01 -0.04 4.32 4.28 1vi8E1 THR 39 HG23 0.00 -0.03 -0.15 -0.04 1.22 1.01 1vi8E1 MET 40 H -0.02 0.62 0.32 -0.55 8.47 8.84 1vi8E1 MET 40 HA -0.05 0.34 0.75 -0.75 4.52 4.81 1vi8E1 MET 40 HB2 -0.06 -0.03 -0.22 -0.04 2.15 1.80 1vi8E1 MET 40 HB3 -0.03 -0.11 -0.03 -0.04 2.03 1.82 1vi8E1 MET 40 HG2 -0.02 0.15 -0.17 -0.04 2.63 2.54 1vi8E1 MET 40 HG3 -0.04 0.22 -0.03 -0.04 2.56 2.67 1vi8E1 MET 40 HE3 -0.00 -0.04 -0.25 -0.04 2.10 1.76 1vi8E1 PRO 41 HA -0.01 0.15 0.77 -0.51 4.44 4.84 1vi8E1 PRO 41 HB2 -0.02 -0.02 -0.11 -0.04 2.28 2.08 1vi8E1 PRO 41 HB3 -0.02 -0.00 0.01 -0.04 2.02 1.97 1vi8E1 PRO 41 HG2 -0.04 -0.08 0.02 -0.04 2.03 1.89 1vi8E1 PRO 41 HG3 -0.04 0.03 0.02 -0.04 2.03 2.00 1vi8E1 PRO 41 HD2 -0.04 0.37 0.24 -0.04 3.68 4.21 1vi8E1 PRO 41 HD3 -0.03 0.24 0.19 -0.04 3.65 4.01 1vi8E1 VAL 42 H -0.01 0.86 0.22 -0.55 8.24 8.76 1vi8E1 VAL 42 HA -0.00 0.07 0.58 -0.75 4.13 4.03 1vi8E1 VAL 42 HB 0.00 -0.05 -0.17 -0.04 2.12 1.86 1vi8E1 VAL 42 HG13 0.01 -0.02 -0.39 -0.04 0.97 0.53 1vi8E1 VAL 42 HG23 0.01 -0.02 -0.20 -0.04 0.95 0.70 1vi8E1 ASP 43 H -0.01 0.14 -0.03 -0.55 8.40 7.94 1vi8E1 ASP 43 HA -0.01 0.26 0.64 -0.75 4.63 4.76 1vi8E1 ASP 43 HB2 -0.03 -0.11 0.16 -0.04 2.71 2.69 1vi8E1 ASP 43 HB3 -0.02 0.11 -0.27 -0.04 2.70 2.48 1vi8E1 SER 44 H -0.03 0.20 0.12 -0.55 8.46 8.21 1vi8E1 SER 44 HA -0.01 0.11 0.37 -0.75 4.49 4.20 1vi8E1 SER 44 HB2 -0.02 0.06 0.08 -0.04 3.95 4.02 1vi8E1 SER 44 HB3 -0.02 0.02 0.12 -0.04 3.93 4.01 1vi8E1 ARG 45 H -0.04 0.01 -0.32 -0.55 8.46 7.56 1vi8E1 ARG 45 HA -0.01 0.23 0.78 -0.75 4.34 4.58 1vi8E1 ARG 45 HB2 -0.09 0.03 0.00 -0.04 1.90 1.79 1vi8E1 ARG 45 HB3 -0.06 0.03 0.04 -0.04 1.80 1.76 1vi8E1 ARG 45 HG2 -0.11 0.02 -0.05 -0.04 1.67 1.49 1vi8E1 ARG 45 HG3 -0.12 -0.13 -0.07 -0.04 1.67 1.32 1vi8E1 ARG 45 HD2 -0.31 0.08 0.03 -0.04 3.22 2.98 1vi8E1 ARG 45 HD3 -0.63 0.03 -0.01 -0.04 3.22 2.56 1vi8E1 THR 46 H -0.01 0.09 -0.18 -0.55 8.28 7.63 1vi8E1 THR 46 HA -0.00 0.24 0.99 -0.75 4.39 4.87 1vi8E1 THR 46 HB 0.01 -0.10 0.17 -0.04 4.32 4.35 1vi8E1 THR 46 HG23 -0.02 0.02 -0.08 -0.04 1.22 1.10 1vi8E1 LYS 47 H 0.02 0.24 -0.16 -0.55 8.42 7.97 1vi8E1 LYS 47 HA 0.06 0.08 0.85 -0.75 4.32 4.55 1vi8E1 LYS 47 HB2 0.01 0.04 -0.03 -0.04 1.87 1.85 1vi8E1 LYS 47 HB3 0.02 0.04 -0.08 -0.04 1.79 1.73 1vi8E1 LYS 47 HG2 0.02 -0.03 -0.60 -0.04 1.46 0.81 1vi8E1 LYS 47 HG3 0.01 -0.08 -0.33 -0.04 1.46 1.02 1vi8E1 LYS 47 HD2 -0.00 -0.08 -0.36 -0.04 1.69 1.21 1vi8E1 LYS 47 HD3 0.01 -0.09 -0.15 -0.04 1.68 1.41 1vi8E1 LYS 47 HE2 0.01 0.24 -0.09 -0.04 2.99 3.11 1vi8E1 LYS 47 HE3 0.00 -0.01 -0.37 -0.04 2.99 2.57 1vi8E1 GLN 48 H 0.04 0.58 0.23 -0.55 8.47 8.78 1vi8E1 GLN 48 HA 0.11 0.18 0.69 -0.75 4.36 4.58 1vi8E1 GLN 48 HB2 -0.01 0.01 0.13 -0.04 2.15 2.25 1vi8E1 GLN 48 HB3 -0.34 -0.05 0.13 -0.04 2.02 1.71 1vi8E1 GLN 48 HG2 -0.14 -0.05 -0.06 -0.04 2.40 2.11 1vi8E1 GLN 48 HG3 -0.01 0.40 -0.06 -0.04 2.39 2.68 1vi8E1 GLN 48 HE21 0.04 0.06 -0.06 -0.04 6.97 6.97 1vi8E1 GLN 48 HE22 -0.04 0.02 -0.05 -0.04 7.69 7.58 1vi8E1 PRO 49 HA -0.15 0.13 0.38 -0.51 4.44 4.29 1vi8E1 PRO 49 HB2 -0.51 0.01 0.03 -0.04 2.28 1.78 1vi8E1 PRO 49 HB3 -0.32 0.06 0.13 -0.04 2.02 1.84 1vi8E1 PRO 49 HG2 -0.04 0.05 0.09 -0.04 2.03 2.09 1vi8E1 PRO 49 HG3 -0.06 0.08 0.09 -0.04 2.03 2.11 1vi8E1 PRO 49 HD2 0.03 0.08 0.19 -0.04 3.68 3.94 1vi8E1 PRO 49 HD3 0.02 0.13 0.23 -0.04 3.65 3.99 1vi8E1 PHE 50 H 0.13 -0.00 -0.55 -0.55 8.34 7.36 1vi8E1 PHE 50 HA -0.01 0.28 0.93 -0.75 4.62 5.06 1vi8E1 PHE 50 HB2 -0.03 -0.06 0.04 -0.04 3.15 3.06 1vi8E1 PHE 50 HB3 -0.02 0.04 0.16 -0.04 3.06 3.20 1vi8E1 PHE 50 HD2 -0.03 -0.02 -0.03 -0.04 7.28 7.16 1vi8E1 PHE 50 HE2 -0.02 0.01 -0.03 -0.04 7.38 7.30 1vi8E1 PHE 50 HZ -0.01 0.01 -0.03 -0.04 7.32 7.25 1vi8E1 GLY 51 H 0.00 0.37 -0.22 -0.55 8.43 8.04 1vi8E1 GLY 51 HA2 0.01 0.04 0.25 -0.51 4.01 3.81 1vi8E1 GLY 51 HA3 0.03 0.07 0.35 -0.51 4.01 3.95 1vi8E1 LEU 52 H 0.06 -0.05 -0.31 -0.55 8.37 7.53 1vi8E1 LEU 52 HA 0.02 0.35 1.09 -0.75 4.35 5.05 1vi8E1 LEU 52 HB2 0.02 -0.11 -0.05 -0.04 1.64 1.45 1vi8E1 LEU 52 HB3 -0.00 -0.02 0.12 -0.04 1.64 1.69 1vi8E1 LEU 52 HG 0.06 0.15 -0.21 -0.04 1.64 1.61 1vi8E1 LEU 52 HD13 -0.01 -0.03 -0.04 -0.04 0.93 0.81 1vi8E1 LEU 52 HD23 0.02 0.03 -0.17 -0.04 0.89 0.73 1vi8E1 LEU 53 H 0.01 0.67 0.27 -0.55 8.37 8.77 1vi8E1 LEU 53 HA 0.03 0.13 0.40 -0.75 4.35 4.15 1vi8E1 LEU 53 HB2 0.01 -0.03 0.00 -0.04 1.64 1.58 1vi8E1 LEU 53 HB3 -0.00 -0.12 0.16 -0.04 1.64 1.63 1vi8E1 LEU 53 HG 0.01 0.05 -0.28 -0.04 1.64 1.38 1vi8E1 LEU 53 HD13 0.02 0.05 -0.07 -0.04 0.93 0.88 1vi8E1 LEU 53 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.72 1vi8E1 HIS 54 H 0.12 0.74 0.49 -0.55 8.41 9.21 1vi8E1 HIS 54 HA -0.04 -0.01 0.44 -0.75 4.63 4.27 1vi8E1 HIS 54 HB2 -0.01 0.12 -0.41 -0.04 3.26 2.92 1vi8E1 HIS 54 HB3 -0.01 -0.04 0.00 -0.04 3.20 3.10 1vi8E1 HIS 54 HD2 0.01 0.16 -0.07 -0.04 6.97 7.03 1vi8E1 HIS 54 HE1 0.01 0.06 0.02 -0.04 7.75 7.79 1vi8E1 GLY 55 H -0.22 0.17 0.19 -0.55 8.43 8.03 1vi8E1 GLY 55 HA2 -0.43 0.12 0.37 -0.51 4.01 3.56 1vi8E1 GLY 55 HA3 -0.44 0.08 0.33 -0.51 4.01 3.47 1vi8E1 GLY 56 H 0.77 0.11 -0.19 -0.55 8.43 8.58 1vi8E1 GLY 56 HA2 0.11 0.09 0.40 -0.51 4.01 4.10 1vi8E1 GLY 56 HA3 0.02 0.10 0.23 -0.51 4.01 3.84 1vi8E1 ALA 57 H 0.07 0.30 -0.47 -0.55 8.40 7.76 1vi8E1 ALA 57 HA -0.03 0.07 0.45 -0.75 4.34 4.07 1vi8E1 ALA 57 HB3 0.00 0.06 0.08 -0.04 1.41 1.51 1vi8E1 SER 58 H 0.06 0.38 -0.24 -0.55 8.46 8.10 1vi8E1 SER 58 HA 0.03 0.05 0.33 -0.75 4.49 4.15 1vi8E1 SER 58 HB2 0.16 0.20 0.06 -0.04 3.95 4.33 1vi8E1 SER 58 HB3 0.09 -0.05 -0.09 -0.04 3.93 3.84 1vi8E1 VAL 59 H 0.09 0.28 -0.41 -0.55 8.24 7.65 1vi8E1 VAL 59 HA 0.05 0.03 0.35 -0.75 4.13 3.82 1vi8E1 VAL 59 HB 0.06 0.14 0.05 -0.04 2.12 2.33 1vi8E1 VAL 59 HG13 0.04 -0.01 -0.14 -0.04 0.97 0.83 1vi8E1 VAL 59 HG23 0.12 0.05 -0.08 -0.04 0.95 1.00 1vi8E1 VAL 60 H 0.02 0.44 -0.22 -0.55 8.24 7.93 1vi8E1 VAL 60 HA 0.01 -0.00 0.32 -0.75 4.13 3.71 1vi8E1 VAL 60 HB -0.01 0.14 0.11 -0.04 2.12 2.32 1vi8E1 VAL 60 HG13 0.00 -0.01 -0.17 -0.04 0.97 0.75 1vi8E1 VAL 60 HG23 -0.01 0.08 0.02 -0.04 0.95 1.00 1vi8E1 LEU 61 H 0.00 0.55 -0.29 -0.55 8.37 8.08 1vi8E1 LEU 61 HA -0.04 0.01 0.29 -0.75 4.35 3.86 1vi8E1 LEU 61 HB2 -0.02 0.04 -0.01 -0.04 1.64 1.61 1vi8E1 LEU 61 HB3 -0.00 0.14 0.05 -0.04 1.64 1.79 1vi8E1 LEU 61 HG -0.02 -0.03 -0.33 -0.04 1.64 1.21 1vi8E1 LEU 61 HD13 -0.11 -0.00 -0.16 -0.04 0.93 0.62 1vi8E1 LEU 61 HD23 -0.02 -0.01 -0.19 -0.04 0.89 0.64 1vi8E1 ALA 62 H 0.02 0.54 -0.26 -0.55 8.40 8.16 1vi8E1 ALA 62 HA 0.03 -0.01 0.28 -0.75 4.34 3.89 1vi8E1 ALA 62 HB3 0.04 0.01 0.00 -0.04 1.41 1.41 1vi8E1 GLU 63 H 0.03 0.78 -0.05 -0.55 8.60 8.81 1vi8E1 GLU 63 HA 0.03 -0.02 0.35 -0.75 4.29 3.90 1vi8E1 GLU 63 HB2 0.03 0.02 0.03 -0.04 2.09 2.13 1vi8E1 GLU 63 HB3 0.02 0.07 -0.00 -0.04 1.99 2.03 1vi8E1 GLU 63 HG2 0.02 -0.00 -0.13 -0.04 2.34 2.19 1vi8E1 GLU 63 HG3 0.04 -0.06 -0.01 -0.04 2.34 2.27 1vi8E1 SER 64 H 0.01 0.66 -0.32 -0.55 8.46 8.27 1vi8E1 SER 64 HA 0.03 -0.02 0.34 -0.75 4.49 4.09 1vi8E1 SER 64 HB2 -0.01 0.12 0.08 -0.04 3.95 4.10 1vi8E1 SER 64 HB3 0.06 -0.07 -0.07 -0.04 3.93 3.80 1vi8E1 ILE 65 H 0.02 0.55 -0.19 -0.55 8.25 8.07 1vi8E1 ILE 65 HA 0.31 0.03 0.34 -0.75 4.18 4.11 1vi8E1 ILE 65 HB 0.03 0.07 0.02 -0.04 1.89 1.97 1vi8E1 ILE 65 HG12 -0.17 -0.08 -0.12 -0.04 1.49 1.08 1vi8E1 ILE 65 HG13 -0.07 0.24 0.03 -0.04 1.21 1.36 1vi8E1 ILE 65 HG23 0.14 -0.00 -0.20 -0.04 0.93 0.83 1vi8E1 ILE 65 HD13 -0.03 0.00 -0.10 -0.04 0.88 0.72 1vi8E1 GLY 66 H -0.03 0.61 -0.13 -0.55 8.43 8.34 1vi8E1 GLY 66 HA2 -0.51 -0.00 0.24 -0.51 4.01 3.23 1vi8E1 GLY 66 HA3 -0.12 0.06 0.19 -0.51 4.01 3.63 1vi8E1 SER 67 H -0.05 0.67 -0.32 -0.55 8.46 8.21 1vi8E1 SER 67 HA -0.03 -0.00 0.34 -0.75 4.49 4.05 1vi8E1 SER 67 HB2 -0.01 -0.02 -0.03 -0.04 3.95 3.85 1vi8E1 SER 67 HB3 0.00 0.00 0.03 -0.04 3.93 3.92 1vi8E1 VAL 68 H -0.06 0.42 -0.19 -0.55 8.24 7.87 1vi8E1 VAL 68 HA -0.02 0.04 0.41 -0.75 4.13 3.80 1vi8E1 VAL 68 HB -0.14 0.10 0.10 -0.04 2.12 2.15 1vi8E1 VAL 68 HG13 -0.32 -0.02 -0.13 -0.04 0.97 0.47 1vi8E1 VAL 68 HG23 -0.10 0.03 0.02 -0.04 0.95 0.86 1vi8E1 ALA 69 H -0.29 0.65 -0.18 -0.55 8.40 8.03 1vi8E1 ALA 69 HA -0.17 0.01 0.29 -0.75 4.34 3.71 1vi8E1 ALA 69 HB3 -0.99 0.01 -0.06 -0.04 1.41 0.33 1vi8E1 GLY 70 H -0.41 0.51 -0.37 -0.55 8.43 7.61 1vi8E1 GLY 70 HA2 0.67 0.00 0.23 -0.51 4.01 4.40 1vi8E1 GLY 70 HA3 0.24 0.02 0.17 -0.51 4.01 3.94 1vi8E1 TYR 71 H 0.14 0.46 -0.26 -0.55 8.29 8.08 1vi8E1 TYR 71 HA 0.04 -0.01 0.29 -0.75 4.56 4.13 1vi8E1 TYR 71 HB2 -0.02 -0.08 0.09 -0.04 3.06 3.01 1vi8E1 TYR 71 HB3 -0.07 0.09 0.17 -0.04 2.98 3.14 1vi8E1 TYR 71 HD2 -0.07 0.03 -0.03 -0.04 7.15 7.04 1vi8E1 TYR 71 HE2 -0.07 0.01 -0.09 -0.04 6.85 6.66 1vi8E1 LEU 72 H 0.01 0.49 -0.31 -0.55 8.37 8.02 1vi8E1 LEU 72 HA -0.40 0.03 0.38 -0.75 4.35 3.61 1vi8E1 LEU 72 HB2 -0.04 0.13 0.11 -0.04 1.64 1.80 1vi8E1 LEU 72 HB3 -0.15 -0.08 0.11 -0.04 1.64 1.48 1vi8E1 LEU 72 HG -0.16 0.19 -0.03 -0.04 1.64 1.61 1vi8E1 LEU 72 HD13 -0.83 -0.04 -0.09 -0.04 0.93 -0.07 1vi8E1 LEU 72 HD23 -0.27 0.01 -0.11 -0.04 0.89 0.48 1vi8E1 CYS 73 H 0.20 0.42 -0.55 -0.55 8.50 8.02 1vi8E1 CYS 73 HA 0.18 -0.02 0.86 -0.75 4.58 4.84 1vi8E1 CYS 73 HB2 0.32 0.07 0.03 -0.04 2.97 3.35 1vi8E1 CYS 73 HB3 0.13 -0.02 0.15 -0.04 2.97 3.19 1vi8E1 THR 74 H -0.06 0.41 -0.37 -0.55 8.28 7.70 1vi8E1 THR 74 HA 0.01 0.14 0.82 -0.75 4.39 4.60 1vi8E1 THR 74 HB 0.01 -0.12 -0.03 -0.04 4.32 4.14 1vi8E1 THR 74 HG23 0.07 0.04 -0.26 -0.04 1.22 1.02 1vi8E1 GLU 75 H -0.01 0.13 0.12 -0.55 8.60 8.30 1vi8E1 GLU 75 HA -0.04 0.27 0.88 -0.75 4.29 4.65 1vi8E1 GLU 75 HB2 -0.01 -0.07 0.08 -0.04 2.09 2.04 1vi8E1 GLU 75 HB3 -0.01 0.12 -0.16 -0.04 1.99 1.90 1vi8E1 GLU 75 HG2 -0.00 0.00 -0.01 -0.04 2.34 2.29 1vi8E1 GLU 75 HG3 -0.00 -0.07 -0.10 -0.04 2.34 2.12 1vi8E1 GLY 76 H -0.01 0.15 0.14 -0.55 8.43 8.16 1vi8E1 GLY 76 HA2 0.01 0.04 0.36 -0.51 4.01 3.90 1vi8E1 GLY 76 HA3 0.01 -0.06 0.43 -0.51 4.01 3.89 1vi8E1 GLU 77 H 0.02 0.05 0.22 -0.55 8.60 8.35 1vi8E1 GLU 77 HA 0.04 0.14 0.53 -0.75 4.29 4.24 1vi8E1 GLU 77 HB2 0.02 -0.04 0.10 -0.04 2.09 2.12 1vi8E1 GLU 77 HB3 0.02 0.01 0.12 -0.04 1.99 2.09 1vi8E1 GLU 77 HG2 0.01 -0.07 0.06 -0.04 2.34 2.30 1vi8E1 GLU 77 HG3 0.01 -0.01 0.05 -0.04 2.34 2.35 1vi8E1 GLN 78 H 0.02 0.31 -0.13 -0.55 8.47 8.13 1vi8E1 GLN 78 HA 0.03 0.06 0.56 -0.75 4.36 4.25 1vi8E1 GLN 78 HB2 0.02 -0.02 0.07 -0.04 2.15 2.17 1vi8E1 GLN 78 HB3 0.03 0.05 0.05 -0.04 2.02 2.11 1vi8E1 GLN 78 HG2 0.01 -0.06 0.05 -0.04 2.40 2.35 1vi8E1 GLN 78 HG3 0.01 0.00 0.14 -0.04 2.39 2.50 1vi8E1 GLN 78 HE21 -0.00 0.04 0.01 -0.04 6.97 6.97 1vi8E1 GLN 78 HE22 -0.00 -0.05 -0.05 -0.04 7.69 7.55 1vi8E1 LYS 79 H 0.04 0.54 0.40 -0.55 8.42 8.84 1vi8E1 LYS 79 HA 0.16 0.19 0.73 -0.75 4.32 4.64 1vi8E1 LYS 79 HB2 0.04 -0.08 -0.07 -0.04 1.87 1.72 1vi8E1 LYS 79 HB3 0.05 -0.03 0.12 -0.04 1.79 1.89 1vi8E1 LYS 79 HG2 0.06 0.13 -0.21 -0.04 1.46 1.40 1vi8E1 LYS 79 HG3 0.04 0.06 -0.22 -0.04 1.46 1.31 1vi8E1 LYS 79 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.59 1vi8E1 LYS 79 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.60 1vi8E1 LYS 79 HE2 0.02 -0.01 -0.08 -0.04 2.99 2.88 1vi8E1 LYS 79 HE3 0.02 -0.01 -0.11 -0.04 2.99 2.85 1vi8E1 VAL 80 H 0.09 0.23 0.16 -0.55 8.24 8.18 1vi8E1 VAL 80 HA 0.06 0.37 1.16 -0.75 4.13 4.97 1vi8E1 VAL 80 HB 0.13 -0.05 -0.13 -0.04 2.12 2.03 1vi8E1 VAL 80 HG13 0.14 -0.00 -0.43 -0.04 0.97 0.64 1vi8E1 VAL 80 HG23 0.11 -0.03 -0.13 -0.04 0.95 0.86 1vi8E1 VAL 81 H 0.06 0.58 0.32 -0.55 8.24 8.65 1vi8E1 VAL 81 HA 0.04 0.15 0.93 -0.75 4.13 4.50 1vi8E1 VAL 81 HB 0.04 0.07 0.04 -0.04 2.12 2.22 1vi8E1 VAL 81 HG13 0.02 -0.00 -0.16 -0.04 0.97 0.79 1vi8E1 VAL 81 HG23 0.04 0.02 0.01 -0.04 0.95 0.98 1vi8E1 GLY 82 H 0.05 0.13 0.12 -0.55 8.43 8.18 1vi8E1 GLY 82 HA2 0.09 0.09 0.56 -0.51 4.01 4.24 1vi8E1 GLY 82 HA3 0.06 -0.00 0.27 -0.51 4.01 3.83 1vi8E1 LEU 83 H 0.09 0.67 0.46 -0.55 8.37 9.05 1vi8E1 LEU 83 HA 0.06 0.20 1.00 -0.75 4.35 4.85 1vi8E1 LEU 83 HB2 0.09 0.02 0.10 -0.04 1.64 1.81 1vi8E1 LEU 83 HB3 0.06 -0.04 -0.01 -0.04 1.64 1.61 1vi8E1 LEU 83 HG 0.12 0.01 -0.14 -0.04 1.64 1.59 1vi8E1 LEU 83 HD13 0.15 -0.01 -0.10 -0.04 0.93 0.94 1vi8E1 LEU 83 HD23 0.07 0.02 -0.08 -0.04 0.89 0.86 1vi8E1 GLU 84 H 0.07 0.31 0.36 -0.55 8.60 8.80 1vi8E1 GLU 84 HA 0.04 0.17 0.81 -0.75 4.29 4.55 1vi8E1 GLU 84 HB2 0.04 0.02 -0.19 -0.04 2.09 1.92 1vi8E1 GLU 84 HB3 0.04 -0.06 0.03 -0.04 1.99 1.97 1vi8E1 GLU 84 HG2 0.03 0.04 0.11 -0.04 2.34 2.48 1vi8E1 GLU 84 HG3 0.02 -0.00 -0.01 -0.04 2.34 2.30 1vi8E1 ILE 85 H 0.04 0.31 0.21 -0.55 8.25 8.26 1vi8E1 ILE 85 HA 0.06 0.29 1.05 -0.75 4.18 4.83 1vi8E1 ILE 85 HB 0.05 -0.04 -0.07 -0.04 1.89 1.79 1vi8E1 ILE 85 HG12 0.04 0.03 -0.13 -0.04 1.49 1.39 1vi8E1 ILE 85 HG13 0.06 0.15 0.09 -0.04 1.21 1.48 1vi8E1 ILE 85 HG23 0.04 -0.01 -0.07 -0.04 0.93 0.85 1vi8E1 ILE 85 HD13 0.05 -0.03 -0.09 -0.04 0.88 0.76 1vi8E1 ASN 86 H 0.03 0.65 0.43 -0.55 8.53 9.10 1vi8E1 ASN 86 HA 0.00 0.17 0.88 -0.75 4.76 5.06 1vi8E1 ASN 86 HB2 -0.01 0.01 0.12 -0.04 2.88 2.96 1vi8E1 ASN 86 HB3 0.01 0.04 -0.05 -0.04 2.79 2.74 1vi8E1 ASN 86 HD21 0.02 -0.01 -0.07 -0.04 7.03 6.93 1vi8E1 ASN 86 HD22 0.02 -0.01 -0.15 -0.04 7.74 7.56 1vi8E1 ALA 87 H -0.05 0.32 0.25 -0.55 8.40 8.36 1vi8E1 ALA 87 HA -0.06 0.32 0.76 -0.75 4.34 4.61 1vi8E1 ALA 87 HB3 -0.08 0.01 -0.12 -0.04 1.41 1.18 1vi8E1 ASN 88 H -0.13 0.51 0.34 -0.55 8.53 8.70 1vi8E1 ASN 88 HA -0.22 0.15 0.92 -0.75 4.76 4.86 1vi8E1 ASN 88 HB2 -0.07 0.02 -0.03 -0.04 2.88 2.76 1vi8E1 ASN 88 HB3 -0.07 -0.06 0.13 -0.04 2.79 2.76 1vi8E1 ASN 88 HD21 -0.03 0.02 -0.01 -0.04 7.03 6.97 1vi8E1 ASN 88 HD22 -0.04 -0.01 -0.02 -0.04 7.74 7.63 1vi8E1 HIS 89 H -0.21 0.20 0.11 -0.55 8.41 7.95 1vi8E1 HIS 89 HA -0.02 0.23 0.91 -0.75 4.63 5.00 1vi8E1 HIS 89 HB2 -0.01 -0.01 0.22 -0.04 3.26 3.42 1vi8E1 HIS 89 HB3 -0.01 0.07 0.07 -0.04 3.20 3.29 1vi8E1 HIS 89 HD2 0.00 0.03 0.04 -0.04 6.97 6.99 1vi8E1 HIS 89 HE1 0.03 0.13 -0.05 -0.04 7.75 7.82 1vi8E1 VAL 90 H 0.02 0.33 0.12 -0.55 8.24 8.17 1vi8E1 VAL 90 HA 0.02 0.12 0.67 -0.75 4.13 4.18 1vi8E1 VAL 90 HB 0.00 -0.00 0.01 -0.04 2.12 2.09 1vi8E1 VAL 90 HG13 -0.01 -0.00 -0.13 -0.04 0.97 0.79 1vi8E1 VAL 90 HG23 -0.02 0.04 -0.31 -0.04 0.95 0.62 1vi8E1 ARG 91 H 0.03 0.47 0.21 -0.55 8.46 8.61 1vi8E1 ARG 91 HA 0.01 0.08 0.67 -0.75 4.34 4.34 1vi8E1 ARG 91 HB2 0.01 0.06 -0.07 -0.04 1.90 1.86 1vi8E1 ARG 91 HB3 0.01 0.06 0.17 -0.04 1.80 2.00 1vi8E1 ARG 91 HG2 0.01 0.25 -0.05 -0.04 1.67 1.84 1vi8E1 ARG 91 HG3 0.01 -0.06 0.12 -0.04 1.67 1.70 1vi8E1 ARG 91 HD2 0.03 0.00 -0.14 -0.04 3.22 3.07 1vi8E1 ARG 91 HD3 0.02 -0.06 -0.01 -0.04 3.22 3.13 1vi8E1 SER 92 H 0.00 0.12 0.14 -0.55 8.46 8.17 1vi8E1 SER 92 HA -0.01 0.16 0.74 -0.75 4.49 4.63 1vi8E1 SER 92 HB2 -0.01 -0.00 0.12 -0.04 3.95 4.01 1vi8E1 SER 92 HB3 -0.02 0.02 0.05 -0.04 3.93 3.94 1vi8E1 ALA 93 H -0.00 0.22 0.28 -0.55 8.40 8.35 1vi8E1 ALA 93 HA 0.01 0.16 0.81 -0.75 4.34 4.56 1vi8E1 ALA 93 HB3 0.01 0.01 -0.02 -0.04 1.41 1.38 1vi8E1 ARG 94 H 0.01 -0.00 0.24 -0.55 8.46 8.16 1vi8E1 ARG 94 HA 0.01 0.16 0.81 -0.75 4.34 4.57 1vi8E1 ARG 94 HB2 0.02 0.28 0.22 -0.04 1.90 2.37 1vi8E1 ARG 94 HB3 0.01 -0.07 -0.24 -0.04 1.80 1.46 1vi8E1 ARG 94 HG2 0.01 -0.00 -0.05 -0.04 1.67 1.58 1vi8E1 ARG 94 HG3 0.01 -0.07 -0.09 -0.04 1.67 1.47 1vi8E1 ARG 94 HD2 0.01 0.07 0.03 -0.04 3.22 3.29 1vi8E1 ARG 94 HD3 0.01 0.00 -0.02 -0.04 3.22 3.17 1vi8E1 GLU 95 H 0.01 -0.03 0.23 -0.55 8.60 8.26 1vi8E1 GLU 95 HA 0.00 0.29 0.84 -0.75 4.29 4.67 1vi8E1 GLU 95 HB2 0.00 0.00 0.07 -0.04 2.09 2.13 1vi8E1 GLU 95 HB3 0.01 0.14 -0.10 -0.04 1.99 1.99 1vi8E1 GLU 95 HG2 0.01 -0.19 0.05 -0.04 2.34 2.17 1vi8E1 GLU 95 HG3 0.01 -0.01 -0.04 -0.04 2.34 2.26 1vi8E1 GLY 96 H 0.00 0.19 0.21 -0.55 8.43 8.28 1vi8E1 GLY 96 HA2 -0.00 0.06 0.38 -0.51 4.01 3.94 1vi8E1 GLY 96 HA3 0.00 0.05 0.54 -0.51 4.01 4.10 1vi8E1 ARG 97 H 0.01 0.19 0.23 -0.55 8.46 8.33 1vi8E1 ARG 97 HA -0.00 0.21 1.09 -0.75 4.34 4.89 1vi8E1 ARG 97 HB2 0.00 -0.04 0.05 -0.04 1.90 1.88 1vi8E1 ARG 97 HB3 -0.00 0.07 -0.14 -0.04 1.80 1.69 1vi8E1 ARG 97 HG2 -0.01 0.04 -0.26 -0.04 1.67 1.39 1vi8E1 ARG 97 HG3 -0.01 -0.14 -0.31 -0.04 1.67 1.17 1vi8E1 ARG 97 HD2 -0.01 0.00 -0.09 -0.04 3.22 3.08 1vi8E1 ARG 97 HD3 -0.01 -0.02 -0.07 -0.04 3.22 3.08 1vi8E1 VAL 98 H 0.01 0.53 0.30 -0.55 8.24 8.52 1vi8E1 VAL 98 HA 0.05 0.13 0.83 -0.75 4.13 4.39 1vi8E1 VAL 98 HB 0.03 0.04 -0.06 -0.04 2.12 2.09 1vi8E1 VAL 98 HG13 0.02 -0.04 -0.10 -0.04 0.97 0.81 1vi8E1 VAL 98 HG23 0.01 0.03 -0.11 -0.04 0.95 0.84 1vi8E1 ARG 99 H 0.11 0.69 0.36 -0.55 8.46 9.07 1vi8E1 ARG 99 HA 0.03 0.24 1.18 -0.75 4.34 5.03 1vi8E1 ARG 99 HB2 0.05 0.01 -0.12 -0.04 1.90 1.79 1vi8E1 ARG 99 HB3 0.11 -0.01 0.07 -0.04 1.80 1.93 1vi8E1 ARG 99 HG2 0.14 -0.04 -0.47 -0.04 1.67 1.26 1vi8E1 ARG 99 HG3 0.07 0.05 -0.17 -0.04 1.67 1.58 1vi8E1 ARG 99 HD2 0.02 -0.01 -0.11 -0.04 3.22 3.08 1vi8E1 ARG 99 HD3 0.03 -0.02 -0.15 -0.04 3.22 3.04 1vi8E1 GLY 100 H 0.02 0.84 0.41 -0.55 8.43 9.16 1vi8E1 GLY 100 HA2 0.08 0.24 0.98 -0.51 4.01 4.80 1vi8E1 GLY 100 HA3 0.03 -0.02 0.29 -0.51 4.01 3.81 1vi8E1 VAL 101 H 0.16 0.77 0.42 -0.55 8.24 9.05 1vi8E1 VAL 101 HA 0.17 0.16 0.97 -0.75 4.13 4.67 1vi8E1 VAL 101 HB 0.29 -0.04 0.21 -0.04 2.12 2.54 1vi8E1 VAL 101 HG13 0.16 -0.00 -0.10 -0.04 0.97 0.99 1vi8E1 VAL 101 HG23 0.21 0.01 -0.14 -0.04 0.95 1.00 1vi8E1 CYS 102 H 0.19 0.62 0.35 -0.55 8.50 9.11 1vi8E1 CYS 102 HA 0.20 0.37 1.26 -0.75 4.58 5.65 1vi8E1 CYS 102 HB2 0.11 -0.07 -0.09 -0.04 2.97 2.88 1vi8E1 CYS 102 HB3 0.14 0.06 0.16 -0.04 2.97 3.28 1vi8E1 LYS 103 H 0.28 0.65 0.44 -0.55 8.42 9.24 1vi8E1 LYS 103 HA 0.30 0.34 1.00 -0.75 4.32 5.20 1vi8E1 LYS 103 HB2 0.09 0.12 0.15 -0.04 1.87 2.19 1vi8E1 LYS 103 HB3 0.15 -0.09 -0.03 -0.04 1.79 1.78 1vi8E1 LYS 103 HG2 0.14 -0.04 0.04 -0.04 1.46 1.56 1vi8E1 LYS 103 HG3 0.12 -0.08 -0.09 -0.04 1.46 1.37 1vi8E1 LYS 103 HD2 0.04 0.14 -0.04 -0.04 1.69 1.79 1vi8E1 LYS 103 HD3 0.07 -0.05 -0.03 -0.04 1.68 1.64 1vi8E1 LYS 103 HE2 0.07 -0.06 -0.04 -0.04 2.99 2.93 1vi8E1 LYS 103 HE3 0.06 -0.05 -0.07 -0.04 2.99 2.88 1vi8E1 PRO 104 HA -0.55 0.04 0.77 -0.51 4.44 4.19 1vi8E1 PRO 104 HB2 -0.60 -0.02 -0.11 -0.04 2.28 1.50 1vi8E1 PRO 104 HB3 -1.27 0.04 0.02 -0.04 2.02 0.76 1vi8E1 PRO 104 HG2 -0.18 0.02 0.08 -0.04 2.03 1.91 1vi8E1 PRO 104 HG3 -0.24 0.08 0.07 -0.04 2.03 1.91 1vi8E1 PRO 104 HD2 0.01 0.10 0.31 -0.04 3.68 4.06 1vi8E1 PRO 104 HD3 0.14 0.25 0.26 -0.04 3.65 4.27 1vi8E1 LEU 105 H -0.33 0.67 0.52 -0.55 8.37 8.68 1vi8E1 LEU 105 HA -0.07 0.17 0.87 -0.75 4.35 4.57 1vi8E1 LEU 105 HB2 -0.06 0.04 0.07 -0.04 1.64 1.65 1vi8E1 LEU 105 HB3 -0.03 -0.04 0.02 -0.04 1.64 1.55 1vi8E1 LEU 105 HG 0.01 -0.03 -0.17 -0.04 1.64 1.41 1vi8E1 LEU 105 HD13 0.02 -0.02 -0.13 -0.04 0.93 0.76 1vi8E1 LEU 105 HD23 -0.00 0.03 -0.02 -0.04 0.89 0.85 1vi8E1 HIS 106 H -0.27 0.26 0.36 -0.55 8.41 8.21 1vi8E1 HIS 106 HA -0.16 0.18 0.74 -0.75 4.63 4.64 1vi8E1 HIS 106 HB2 -0.10 0.11 -0.17 -0.04 3.26 3.06 1vi8E1 HIS 106 HB3 -0.12 -0.13 0.08 -0.04 3.20 2.99 1vi8E1 HIS 106 HD2 -0.02 -0.03 -0.21 -0.04 6.97 6.67 1vi8E1 HIS 106 HE1 -0.03 0.02 -0.05 -0.04 7.75 7.64 1vi8E1 LEU 107 H -0.41 0.23 0.04 -0.55 8.37 7.69 1vi8E1 LEU 107 HA -0.37 0.17 0.98 -0.75 4.35 4.38 1vi8E1 LEU 107 HB2 -0.24 -0.02 0.19 -0.04 1.64 1.53 1vi8E1 LEU 107 HB3 -0.19 0.13 0.11 -0.04 1.64 1.65 1vi8E1 LEU 107 HG -0.46 -0.16 -0.26 -0.04 1.64 0.72 1vi8E1 LEU 107 HD13 -0.23 0.03 -0.01 -0.04 0.93 0.69 1vi8E1 LEU 107 HD23 -0.43 0.04 -0.02 -0.04 0.89 0.44 1vi8E1 GLY 108 H -0.44 0.45 0.15 -0.55 8.43 8.05 1vi8E1 GLY 108 HA2 -0.18 0.20 0.85 -0.51 4.01 4.37 1vi8E1 GLY 108 HA3 -0.15 -0.09 0.40 -0.51 4.01 3.65 1vi8E1 SER 109 H 0.00 0.09 0.19 -0.55 8.46 8.20 1vi8E1 SER 109 HA -0.03 0.23 0.58 -0.75 4.49 4.53 1vi8E1 SER 109 HB2 -0.00 0.03 0.07 -0.04 3.95 4.01 1vi8E1 SER 109 HB3 -0.01 0.04 0.10 -0.04 3.93 4.02 1vi8E1 ARG 110 H 0.04 -0.08 0.01 -0.55 8.46 7.88 1vi8E1 ARG 110 HA -0.12 0.34 1.05 -0.75 4.34 4.85 1vi8E1 ARG 110 HB2 0.16 0.00 0.06 -0.04 1.90 2.08 1vi8E1 ARG 110 HB3 -0.14 0.02 0.11 -0.04 1.80 1.75 1vi8E1 ARG 110 HG2 -0.02 0.13 -0.03 -0.04 1.67 1.71 1vi8E1 ARG 110 HG3 0.02 -0.10 -0.22 -0.04 1.67 1.34 1vi8E1 ARG 110 HD2 0.10 0.00 0.01 -0.04 3.22 3.29 1vi8E1 ARG 110 HD3 0.03 0.02 -0.00 -0.04 3.22 3.23 1vi8E1 HIS 111 H 0.08 0.03 0.04 -0.55 8.41 8.01 1vi8E1 HIS 111 HA 0.06 0.16 0.73 -0.75 4.63 4.82 1vi8E1 HIS 111 HB2 0.09 -0.11 -0.03 -0.04 3.26 3.18 1vi8E1 HIS 111 HB3 0.07 0.14 0.18 -0.04 3.20 3.55 1vi8E1 HIS 111 HD2 0.05 0.02 0.01 -0.04 6.97 7.00 1vi8E1 HIS 111 HE1 0.03 -0.03 -0.04 -0.04 7.75 7.67 1vi8E1 GLN 112 H 0.16 0.57 0.32 -0.55 8.47 8.98 1vi8E1 GLN 112 HA -0.11 0.29 0.95 -0.75 4.36 4.74 1vi8E1 GLN 112 HB2 0.21 -0.11 -0.04 -0.04 2.15 2.17 1vi8E1 GLN 112 HB3 -0.29 0.09 0.13 -0.04 2.02 1.91 1vi8E1 GLN 112 HG2 -0.03 0.10 -0.15 -0.04 2.40 2.28 1vi8E1 GLN 112 HG3 0.08 -0.15 -0.49 -0.04 2.39 1.79 1vi8E1 GLN 112 HE21 0.28 0.33 -0.08 -0.04 6.97 7.46 1vi8E1 GLN 112 HE22 0.11 0.07 -0.15 -0.04 7.69 7.68 1vi8E1 VAL 113 H -0.25 0.46 0.39 -0.55 8.24 8.28 1vi8E1 VAL 113 HA 0.06 0.31 1.18 -0.75 4.13 4.93 1vi8E1 VAL 113 HB -0.02 -0.12 0.16 -0.04 2.12 2.10 1vi8E1 VAL 113 HG13 0.03 0.01 -0.14 -0.04 0.97 0.83 1vi8E1 VAL 113 HG23 0.05 0.00 -0.14 -0.04 0.95 0.82 1vi8E1 TRP 114 H 0.28 0.82 0.41 -0.55 7.97 8.94 1vi8E1 TRP 114 HA 0.06 0.15 1.20 -0.75 4.62 5.27 1vi8E1 TRP 114 HB2 0.07 -0.06 0.08 -0.04 3.23 3.28 1vi8E1 TRP 114 HB3 0.08 0.06 -0.07 -0.04 3.23 3.27 1vi8E1 TRP 114 HD1 0.08 -0.00 -0.19 -0.04 7.22 7.06 1vi8E1 TRP 114 HE1 0.08 -0.00 -0.14 -0.04 10.20 10.10 1vi8E1 TRP 114 HE3 0.09 0.07 -0.52 -0.04 7.59 7.18 1vi8E1 TRP 114 HZ2 0.11 0.12 -0.33 -0.04 7.44 7.30 1vi8E1 TRP 114 HZ3 0.02 0.08 -0.22 -0.04 7.13 6.98 1vi8E1 TRP 114 HH2 0.03 0.07 -0.19 -0.04 7.19 7.05 1vi8E1 GLN 115 H 0.28 0.78 0.40 -0.55 8.47 9.38 1vi8E1 GLN 115 HA 0.13 0.24 1.16 -0.75 4.36 5.14 1vi8E1 GLN 115 HB2 0.08 -0.05 0.00 -0.04 2.15 2.14 1vi8E1 GLN 115 HB3 0.11 0.06 0.17 -0.04 2.02 2.32 1vi8E1 GLN 115 HG2 0.09 -0.03 -0.22 -0.04 2.40 2.19 1vi8E1 GLN 115 HG3 0.06 0.04 0.01 -0.04 2.39 2.46 1vi8E1 GLN 115 HE21 0.03 -0.00 -0.04 -0.04 6.97 6.92 1vi8E1 GLN 115 HE22 0.04 -0.01 -0.06 -0.04 7.69 7.62 1vi8E1 ILE 116 H 0.10 0.78 0.35 -0.55 8.25 8.92 1vi8E1 ILE 116 HA 0.13 0.39 1.26 -0.75 4.18 5.21 1vi8E1 ILE 116 HB 0.06 -0.09 0.07 -0.04 1.89 1.90 1vi8E1 ILE 116 HG12 0.07 0.06 -0.07 -0.04 1.49 1.52 1vi8E1 ILE 116 HG13 0.15 0.05 -0.31 -0.04 1.21 1.06 1vi8E1 ILE 116 HG23 0.06 -0.00 -0.26 -0.04 0.93 0.68 1vi8E1 ILE 116 HD13 0.14 -0.03 -0.29 -0.04 0.88 0.66 1vi8E1 GLU 117 H 0.09 0.65 0.40 -0.55 8.60 9.20 1vi8E1 GLU 117 HA -0.12 0.19 1.13 -0.75 4.29 4.75 1vi8E1 GLU 117 HB2 0.15 0.01 0.20 -0.04 2.09 2.41 1vi8E1 GLU 117 HB3 -0.40 -0.01 0.07 -0.04 1.99 1.60 1vi8E1 GLU 117 HG2 -0.02 -0.02 0.01 -0.04 2.34 2.27 1vi8E1 GLU 117 HG3 0.08 0.02 -0.08 -0.04 2.34 2.32 1vi8E1 ILE 118 H -0.27 0.59 0.42 -0.55 8.25 8.44 1vi8E1 ILE 118 HA -0.04 0.41 1.11 -0.75 4.18 4.91 1vi8E1 ILE 118 HB -0.07 -0.10 0.17 -0.04 1.89 1.85 1vi8E1 ILE 118 HG12 0.00 0.02 -0.21 -0.04 1.49 1.25 1vi8E1 ILE 118 HG13 -0.03 -0.07 -0.51 -0.04 1.21 0.57 1vi8E1 ILE 118 HG23 -0.00 -0.01 -0.26 -0.04 0.93 0.62 1vi8E1 ILE 118 HD13 0.01 -0.02 -0.11 -0.04 0.88 0.71 1vi8E1 PHE 119 H 0.20 0.72 0.37 -0.55 8.34 9.08 1vi8E1 PHE 119 HA 0.02 0.27 0.96 -0.75 4.62 5.12 1vi8E1 PHE 119 HB2 0.01 0.02 0.02 -0.04 3.15 3.16 1vi8E1 PHE 119 HB3 0.01 -0.09 -0.22 -0.04 3.06 2.72 1vi8E1 PHE 119 HD2 0.02 0.08 -0.36 -0.04 7.28 6.98 1vi8E1 PHE 119 HE2 0.03 0.01 -0.06 -0.04 7.38 7.33 1vi8E1 PHE 119 HZ 0.03 0.00 -0.05 -0.04 7.32 7.26 1vi8E1 ASP 120 H 0.14 0.48 0.23 -0.55 8.40 8.71 1vi8E1 ASP 120 HA 0.06 0.15 0.67 -0.75 4.63 4.76 1vi8E1 ASP 120 HB2 0.04 -0.06 0.21 -0.04 2.71 2.86 1vi8E1 ASP 120 HB3 0.04 0.10 0.08 -0.04 2.70 2.88 1vi8E1 GLU 121 H 0.04 0.18 0.17 -0.55 8.60 8.44 1vi8E1 GLU 121 HA 0.03 0.17 0.41 -0.75 4.29 4.14 1vi8E1 GLU 121 HB2 0.02 -0.02 0.09 -0.04 2.09 2.14 1vi8E1 GLU 121 HB3 0.01 0.03 0.16 -0.04 1.99 2.15 1vi8E1 GLU 121 HG2 0.02 0.27 0.21 -0.04 2.34 2.80 1vi8E1 GLU 121 HG3 0.02 0.05 0.18 -0.04 2.34 2.55 1vi8E1 LYS 122 H 0.04 -0.03 -0.46 -0.55 8.42 7.41 1vi8E1 LYS 122 HA 0.01 0.28 0.88 -0.75 4.32 4.74 1vi8E1 LYS 122 HB2 0.03 -0.06 0.03 -0.04 1.87 1.83 1vi8E1 LYS 122 HB3 0.02 0.06 0.15 -0.04 1.79 1.97 1vi8E1 LYS 122 HG2 0.01 0.08 -0.07 -0.04 1.46 1.44 1vi8E1 LYS 122 HG3 0.02 -0.10 -0.10 -0.04 1.46 1.24 1vi8E1 LYS 122 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.66 1vi8E1 LYS 122 HD3 0.01 0.03 0.01 -0.04 1.68 1.69 1vi8E1 LYS 122 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1vi8E1 LYS 122 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 1vi8E1 GLY 123 H 0.06 0.51 -0.20 -0.55 8.43 8.25 1vi8E1 GLY 123 HA2 -0.04 0.04 0.24 -0.51 4.01 3.74 1vi8E1 GLY 123 HA3 -0.04 0.14 0.51 -0.51 4.01 4.11 1vi8E1 ARG 124 H 0.12 -0.07 -0.21 -0.55 8.46 7.75 1vi8E1 ARG 124 HA 0.17 0.18 0.73 -0.75 4.34 4.67 1vi8E1 ARG 124 HB2 0.08 -0.13 0.05 -0.04 1.90 1.85 1vi8E1 ARG 124 HB3 0.07 0.13 -0.02 -0.04 1.80 1.95 1vi8E1 ARG 124 HG2 0.06 0.07 -0.07 -0.04 1.67 1.68 1vi8E1 ARG 124 HG3 0.06 0.01 -0.23 -0.04 1.67 1.46 1vi8E1 ARG 124 HD2 0.04 0.04 -0.02 -0.04 3.22 3.24 1vi8E1 ARG 124 HD3 0.03 0.03 -0.03 -0.04 3.22 3.22 1vi8E1 LEU 125 H 0.18 0.15 0.17 -0.55 8.37 8.33 1vi8E1 LEU 125 HA -0.45 0.13 0.46 -0.75 4.35 3.74 1vi8E1 LEU 125 HB2 -0.04 0.04 0.10 -0.04 1.64 1.70 1vi8E1 LEU 125 HB3 -0.00 -0.00 0.10 -0.04 1.64 1.69 1vi8E1 LEU 125 HG -0.15 -0.06 -0.26 -0.04 1.64 1.12 1vi8E1 LEU 125 HD13 -0.44 0.03 -0.01 -0.04 0.93 0.47 1vi8E1 LEU 125 HD23 -0.04 0.00 -0.08 -0.04 0.89 0.73 1vi8E1 CYS 126 H -0.19 0.63 0.52 -0.55 8.50 8.91 1vi8E1 CYS 126 HA -0.01 0.12 0.98 -0.75 4.58 4.92 1vi8E1 CYS 126 HB2 -0.02 -0.02 -0.01 -0.04 2.97 2.88 1vi8E1 CYS 126 HB3 0.01 0.14 0.05 -0.04 2.97 3.13 1vi8E1 CYS 127 H -0.14 0.25 0.38 -0.55 8.50 8.45 1vi8E1 CYS 127 HA -0.01 0.31 0.99 -0.75 4.58 5.12 1vi8E1 CYS 127 HB2 0.11 0.05 -0.18 -0.04 2.97 2.91 1vi8E1 CYS 127 HB3 0.00 -0.05 0.06 -0.04 2.97 2.94 1vi8E1 SER 128 H -0.06 0.47 0.37 -0.55 8.46 8.68 1vi8E1 SER 128 HA -0.06 0.20 1.10 -0.75 4.49 4.98 1vi8E1 SER 128 HB2 -0.05 -0.01 0.03 -0.04 3.95 3.87 1vi8E1 SER 128 HB3 -0.04 -0.04 0.19 -0.04 3.93 4.00 1vi8E1 SER 129 H 0.00 0.66 0.39 -0.55 8.46 8.96 1vi8E1 SER 129 HA -0.00 0.15 1.09 -0.75 4.49 4.98 1vi8E1 SER 129 HB2 0.00 -0.10 -0.03 -0.04 3.95 3.78 1vi8E1 SER 129 HB3 0.02 0.04 0.06 -0.04 3.93 4.00 1vi8E1 ARG 130 H 0.03 0.47 0.36 -0.55 8.46 8.77 1vi8E1 ARG 130 HA 0.10 0.38 1.14 -0.75 4.34 5.21 1vi8E1 ARG 130 HB2 0.04 -0.08 0.08 -0.04 1.90 1.89 1vi8E1 ARG 130 HB3 0.06 0.03 -0.00 -0.04 1.80 1.84 1vi8E1 ARG 130 HG2 0.05 0.08 -0.11 -0.04 1.67 1.65 1vi8E1 ARG 130 HG3 0.02 -0.06 -0.21 -0.04 1.67 1.39 1vi8E1 ARG 130 HD2 0.03 0.02 -0.09 -0.04 3.22 3.13 1vi8E1 ARG 130 HD3 0.02 0.00 -0.09 -0.04 3.22 3.11 1vi8E1 LEU 131 H 0.18 0.73 0.40 -0.55 8.37 9.13 1vi8E1 LEU 131 HA 0.11 0.22 1.12 -0.75 4.35 5.04 1vi8E1 LEU 131 HB2 0.11 -0.01 -0.08 -0.04 1.64 1.62 1vi8E1 LEU 131 HB3 0.23 -0.03 0.07 -0.04 1.64 1.87 1vi8E1 LEU 131 HG 0.21 0.00 -0.47 -0.04 1.64 1.34 1vi8E1 LEU 131 HD13 0.09 0.02 -0.04 -0.04 0.93 0.95 1vi8E1 LEU 131 HD23 0.07 -0.00 -0.21 -0.04 0.89 0.71 1vi8E1 THR 132 H 0.11 0.77 0.42 -0.55 8.28 9.04 1vi8E1 THR 132 HA 0.14 0.30 1.22 -0.75 4.39 5.30 1vi8E1 THR 132 HB 0.08 -0.13 0.26 -0.04 4.32 4.49 1vi8E1 THR 132 HG23 0.08 0.02 -0.02 -0.04 1.22 1.26 1vi8E1 THR 133 H 0.20 0.71 0.40 -0.55 8.28 9.05 1vi8E1 THR 133 HA 0.14 0.19 1.22 -0.75 4.39 5.19 1vi8E1 THR 133 HB 0.15 0.04 -0.09 -0.04 4.32 4.38 1vi8E1 THR 133 HG23 0.24 -0.01 -0.31 -0.04 1.22 1.10 1vi8E1 ALA 134 H 0.10 0.64 0.35 -0.55 8.40 8.94 1vi8E1 ALA 134 HA -0.11 0.21 1.02 -0.75 4.34 4.70 1vi8E1 ALA 134 HB3 0.06 -0.00 0.07 -0.04 1.41 1.49 1vi8E1 ILE 135 H -0.23 0.63 0.11 -0.55 8.25 8.20 1vi8E1 ILE 135 HA 0.01 0.19 0.84 -0.75 4.18 4.46 1vi8E1 ILE 135 HB -0.08 0.01 -0.01 -0.04 1.89 1.78 1vi8E1 ILE 135 HG12 0.05 0.01 -0.30 -0.04 1.49 1.20 1vi8E1 ILE 135 HG13 -0.03 -0.16 -0.51 -0.04 1.21 0.47 1vi8E1 ILE 135 HG23 0.00 0.01 -0.16 -0.04 0.93 0.75 1vi8E1 ILE 135 HD13 -0.00 -0.00 -0.28 -0.04 0.88 0.55 1vi8E1 LEU 136 H 0.01 0.83 0.39 -0.55 8.37 9.06 1vi8E1 LEU 136 HA -0.01 0.15 0.96 -0.75 4.35 4.69 1vi8E1 LEU 136 HB2 0.02 -0.03 0.01 -0.04 1.64 1.60 1vi8E1 LEU 136 HB3 0.01 0.03 0.01 -0.04 1.64 1.65 1vi8E1 LEU 136 HG 0.01 0.04 -0.27 -0.04 1.64 1.38 1vi8E1 LEU 136 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.79 1vi8E1 LEU 136 HD23 -0.00 0.04 -0.15 -0.04 0.89 0.74 1vi8E1 GLU 137 H 0.00 0.17 0.07 -0.55 8.60 8.30 1vi8E1 GLU 137 HA 0.01 0.18 0.51 -0.75 4.29 4.23 1vi8E1 GLU 137 HB2 0.00 -0.00 0.09 -0.04 2.09 2.14 1vi8E1 GLU 137 HB3 0.01 0.01 0.06 -0.04 1.99 2.02 1vi8E1 GLU 137 HG2 -0.00 0.02 -0.00 -0.04 2.34 2.32 1vi8E1 GLU 137 HG3 0.00 -0.01 0.02 -0.04 2.34 2.31