============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 22 0.900 27.291 21.568 5.651 -99.200 -91.000 PHE 24 1.000 21.837 19.600 8.072 -99.200 -91.000 TRP 32 1.040 17.187 18.364 12.288 -99.200 -91.000 TRP6 32 1.020 15.856 20.027 11.270 -99.200 -91.000 PHE 35 1.000 16.294 21.470 0.299 -99.200 -91.000 HIS 47 0.900 22.577 34.701 -5.013 -99.200 -91.000 PHE 55 1.000 12.522 26.296 0.090 -99.200 -91.000 TYR 60 0.840 12.989 23.098 3.894 -99.200 -91.000 TYR 69 0.840 34.248 34.682 8.434 -99.200 -91.000 TRP 70 1.040 33.846 34.425 13.865 -99.200 -91.000 TRP6 70 1.020 34.360 36.604 13.127 -99.200 -91.000 PHE 78 1.000 29.516 31.706 23.961 -99.200 -91.000 HIS 79 0.900 27.278 32.318 19.560 -99.200 -91.000 HIS 81 0.900 26.158 24.526 14.960 -99.200 -91.000 PHE 86 1.000 13.544 28.732 7.011 -99.200 -91.000 TYR 96 0.840 10.696 31.225 3.065 -99.200 -91.000 TYR 105 0.840 33.621 35.619 22.919 -99.200 -91.000 TYR 107 0.840 24.408 33.470 16.122 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2roxA1 CYS 10 HA 0.03 -0.04 0.19 -0.75 4.58 4.01 2roxA1 CYS 10 HB2 0.02 0.02 -0.03 -0.04 2.97 2.94 2roxA1 CYS 10 HB3 0.01 0.12 0.18 -0.04 2.97 3.25 2roxA1 PRO 11 HA 0.15 0.12 0.52 -0.51 4.44 4.72 2roxA1 PRO 11 HB2 0.28 0.04 -0.08 -0.04 2.28 2.49 2roxA1 PRO 11 HB3 0.34 0.07 0.06 -0.04 2.02 2.44 2roxA1 PRO 11 HG2 -0.03 0.05 -0.25 -0.04 2.03 1.77 2roxA1 PRO 11 HG3 0.14 -0.07 -0.31 -0.04 2.03 1.74 2roxA1 PRO 11 HD2 -0.04 0.05 0.09 -0.04 3.68 3.75 2roxA1 PRO 11 HD3 0.03 0.12 0.14 -0.04 3.65 3.90 2roxA1 LEU 12 H -0.08 0.12 -0.04 -0.55 8.37 7.82 2roxA1 LEU 12 HA 0.03 0.27 0.94 -0.75 4.35 4.83 2roxA1 LEU 12 HB2 -0.64 0.00 -0.10 -0.04 1.64 0.86 2roxA1 LEU 12 HB3 -0.20 -0.11 0.02 -0.04 1.64 1.31 2roxA1 LEU 12 HG -0.07 0.01 -0.25 -0.04 1.64 1.29 2roxA1 LEU 12 HD13 0.06 0.03 -0.04 -0.04 0.93 0.93 2roxA1 LEU 12 HD23 -0.15 -0.01 -0.17 -0.04 0.89 0.52 2roxA1 MET 13 H 0.00 0.60 0.32 -0.55 8.47 8.85 2roxA1 MET 13 HA -0.10 0.24 0.93 -0.75 4.52 4.84 2roxA1 MET 13 HB2 0.02 0.06 -0.19 -0.04 2.15 2.00 2roxA1 MET 13 HB3 -0.03 -0.06 0.01 -0.04 2.03 1.91 2roxA1 MET 13 HG2 -0.27 0.00 -0.09 -0.04 2.63 2.23 2roxA1 MET 13 HG3 -0.12 -0.03 0.01 -0.04 2.56 2.37 2roxA1 MET 13 HE3 0.09 0.02 -0.11 -0.04 2.10 2.06 2roxA1 VAL 14 H -0.16 0.48 0.31 -0.55 8.24 8.32 2roxA1 VAL 14 HA -0.08 0.37 1.06 -0.75 4.13 4.73 2roxA1 VAL 14 HB -0.11 -0.07 0.08 -0.04 2.12 1.98 2roxA1 VAL 14 HG13 -0.08 0.01 -0.14 -0.04 0.97 0.72 2roxA1 VAL 14 HG23 -0.06 -0.01 -0.19 -0.04 0.95 0.65 2roxA1 LYS 15 H -0.08 0.69 0.35 -0.55 8.42 8.83 2roxA1 LYS 15 HA -0.10 0.32 1.01 -0.75 4.32 4.80 2roxA1 LYS 15 HB2 -0.07 -0.00 -0.12 -0.04 1.87 1.64 2roxA1 LYS 15 HB3 -0.05 -0.05 0.03 -0.04 1.79 1.68 2roxA1 LYS 15 HG2 -0.03 -0.04 -0.11 -0.04 1.46 1.24 2roxA1 LYS 15 HG3 -0.04 -0.04 -0.36 -0.04 1.46 0.98 2roxA1 LYS 15 HD2 -0.06 0.19 0.01 -0.04 1.69 1.79 2roxA1 LYS 15 HD3 -0.04 -0.06 -0.06 -0.04 1.68 1.47 2roxA1 LYS 15 HE2 -0.02 -0.07 -0.10 -0.04 2.99 2.76 2roxA1 LYS 15 HE3 -0.03 -0.02 -0.11 -0.04 2.99 2.79 2roxA1 VAL 16 H -0.10 0.79 0.40 -0.55 8.24 8.78 2roxA1 VAL 16 HA -0.08 0.25 1.13 -0.75 4.13 4.67 2roxA1 VAL 16 HB -0.18 0.05 0.21 -0.04 2.12 2.16 2roxA1 VAL 16 HG13 -0.25 -0.02 -0.10 -0.04 0.97 0.56 2roxA1 VAL 16 HG23 -0.14 -0.01 -0.17 -0.04 0.95 0.59 2roxA1 LEU 17 H -0.05 0.69 0.48 -0.55 8.37 8.95 2roxA1 LEU 17 HA -0.04 0.11 0.99 -0.75 4.35 4.66 2roxA1 LEU 17 HB2 0.01 -0.02 0.09 -0.04 1.64 1.68 2roxA1 LEU 17 HB3 0.02 0.04 -0.06 -0.04 1.64 1.59 2roxA1 LEU 17 HG -0.02 -0.04 -0.28 -0.04 1.64 1.27 2roxA1 LEU 17 HD13 0.01 0.00 -0.12 -0.04 0.93 0.77 2roxA1 LEU 17 HD23 -0.01 0.02 -0.11 -0.04 0.89 0.75 2roxA1 ASP 18 H 0.01 0.93 0.31 -0.55 8.40 9.11 2roxA1 ASP 18 HA 0.13 0.10 0.90 -0.75 4.63 5.00 2roxA1 ASP 18 HB2 0.05 0.04 -0.08 -0.04 2.71 2.68 2roxA1 ASP 18 HB3 0.09 0.12 0.15 -0.04 2.70 3.02 2roxA1 ALA 19 H 0.26 0.75 0.33 -0.55 8.40 9.19 2roxA1 ALA 19 HA 0.11 0.10 0.47 -0.75 4.34 4.27 2roxA1 ALA 19 HB3 0.14 0.02 0.04 -0.04 1.41 1.57 2roxA1 VAL 20 H 0.31 0.02 -0.10 -0.55 8.24 7.92 2roxA1 VAL 20 HA 0.11 0.21 0.77 -0.75 4.13 4.47 2roxA1 VAL 20 HB 0.40 -0.05 0.08 -0.04 2.12 2.51 2roxA1 VAL 20 HG13 0.12 0.02 -0.08 -0.04 0.97 0.99 2roxA1 VAL 20 HG23 0.04 -0.00 0.03 -0.04 0.95 0.98 2roxA1 ARG 21 H 0.17 -0.07 -0.14 -0.55 8.46 7.87 2roxA1 ARG 21 HA 0.09 0.26 0.79 -0.75 4.34 4.72 2roxA1 ARG 21 HB2 0.10 -0.03 -0.06 -0.04 1.90 1.86 2roxA1 ARG 21 HB3 0.07 0.06 0.02 -0.04 1.80 1.91 2roxA1 ARG 21 HG2 0.13 0.07 -0.14 -0.04 1.67 1.68 2roxA1 ARG 21 HG3 0.19 -0.15 -0.04 -0.04 1.67 1.63 2roxA1 ARG 21 HD2 0.09 -0.01 -0.03 -0.04 3.22 3.23 2roxA1 ARG 21 HD3 0.07 0.03 -0.03 -0.04 3.22 3.25 2roxA1 GLY 22 H 0.09 0.15 0.01 -0.55 8.43 8.13 2roxA1 GLY 22 HA2 0.05 0.01 0.30 -0.51 4.01 3.86 2roxA1 GLY 22 HA3 0.05 0.09 0.51 -0.51 4.01 4.14 2roxA1 SER 23 H 0.06 0.19 0.17 -0.55 8.46 8.33 2roxA1 SER 23 HA 0.02 0.19 0.80 -0.75 4.49 4.75 2roxA1 SER 23 HB2 0.03 0.07 0.11 -0.04 3.95 4.11 2roxA1 SER 23 HB3 0.04 0.07 -0.27 -0.04 3.93 3.72 2roxA1 PRO 24 HA -0.03 0.09 0.62 -0.51 4.44 4.60 2roxA1 PRO 24 HB2 -0.03 0.01 -0.36 -0.04 2.28 1.86 2roxA1 PRO 24 HB3 -0.03 0.18 -0.35 -0.04 2.02 1.79 2roxA1 PRO 24 HG2 -0.00 0.16 0.11 -0.04 2.03 2.26 2roxA1 PRO 24 HG3 -0.00 0.04 0.06 -0.04 2.03 2.08 2roxA1 PRO 24 HD2 0.01 0.12 0.21 -0.04 3.68 3.98 2roxA1 PRO 24 HD3 0.01 0.16 0.23 -0.04 3.65 4.00 2roxA1 ALA 25 H -0.12 0.70 0.23 -0.55 8.40 8.66 2roxA1 ALA 25 HA -0.16 0.10 0.59 -0.75 4.34 4.12 2roxA1 ALA 25 HB3 -0.55 -0.01 -0.16 -0.04 1.41 0.65 2roxA1 ILE 26 H 0.02 0.22 0.05 -0.55 8.25 7.99 2roxA1 ILE 26 HA -0.05 0.19 0.41 -0.75 4.18 3.98 2roxA1 ILE 26 HB 0.04 0.01 0.08 -0.04 1.89 1.98 2roxA1 ILE 26 HG12 -0.01 -0.04 -0.08 -0.04 1.49 1.32 2roxA1 ILE 26 HG13 -0.00 0.05 -0.18 -0.04 1.21 1.03 2roxA1 ILE 26 HG23 0.01 -0.01 -0.25 -0.04 0.93 0.63 2roxA1 ILE 26 HD13 0.01 0.01 0.02 -0.04 0.88 0.88 2roxA1 ASN 27 H -0.04 0.51 0.07 -0.55 8.53 8.52 2roxA1 ASN 27 HA -0.03 0.11 0.28 -0.75 4.76 4.36 2roxA1 ASN 27 HB2 0.03 0.28 0.06 -0.04 2.88 3.21 2roxA1 ASN 27 HB3 0.01 -0.05 0.23 -0.04 2.79 2.93 2roxA1 ASN 27 HD21 -0.01 -0.03 -0.02 -0.04 7.03 6.93 2roxA1 ASN 27 HD22 -0.01 0.00 0.01 -0.04 7.74 7.70 2roxA1 VAL 28 H -0.11 0.10 -0.15 -0.55 8.24 7.53 2roxA1 VAL 28 HA -0.07 0.12 0.55 -0.75 4.13 3.98 2roxA1 VAL 28 HB -0.20 -0.04 -0.03 -0.04 2.12 1.80 2roxA1 VAL 28 HG13 -0.19 0.03 -0.24 -0.04 0.97 0.54 2roxA1 VAL 28 HG23 -0.52 0.01 -0.33 -0.04 0.95 0.08 2roxA1 ALA 29 H -0.02 0.17 0.21 -0.55 8.40 8.21 2roxA1 ALA 29 HA -0.07 0.26 0.74 -0.75 4.34 4.51 2roxA1 ALA 29 HB3 0.04 0.01 0.11 -0.04 1.41 1.52 2roxA1 VAL 30 H -0.14 0.81 0.42 -0.55 8.24 8.78 2roxA1 VAL 30 HA -0.00 0.32 1.08 -0.75 4.13 4.78 2roxA1 VAL 30 HB -0.11 -0.05 0.00 -0.04 2.12 1.92 2roxA1 VAL 30 HG13 -0.05 -0.00 -0.26 -0.04 0.97 0.61 2roxA1 VAL 30 HG23 -0.08 0.01 -0.32 -0.04 0.95 0.51 2roxA1 HIS 31 H 0.10 0.67 0.37 -0.55 8.41 9.00 2roxA1 HIS 31 HA -0.19 0.20 1.10 -0.75 4.63 4.99 2roxA1 HIS 31 HB2 0.01 -0.04 0.13 -0.04 3.26 3.32 2roxA1 HIS 31 HB3 -0.47 0.03 0.02 -0.04 3.20 2.74 2roxA1 HIS 31 HD2 -0.04 -0.01 -0.26 -0.04 6.97 6.63 2roxA1 HIS 31 HE1 -0.02 0.01 -0.05 -0.04 7.75 7.66 2roxA1 VAL 32 H -0.24 0.86 0.48 -0.55 8.24 8.78 2roxA1 VAL 32 HA -0.00 0.38 1.16 -0.75 4.13 4.91 2roxA1 VAL 32 HB 0.17 -0.07 0.13 -0.04 2.12 2.32 2roxA1 VAL 32 HG13 0.17 0.01 -0.15 -0.04 0.97 0.96 2roxA1 VAL 32 HG23 0.02 -0.01 -0.25 -0.04 0.95 0.67 2roxA1 PHE 33 H 0.18 0.61 0.41 -0.55 8.34 8.98 2roxA1 PHE 33 HA 0.20 0.33 0.99 -0.75 4.62 5.40 2roxA1 PHE 33 HB2 -0.17 -0.06 -0.02 -0.04 3.15 2.86 2roxA1 PHE 33 HB3 0.35 -0.05 -0.09 -0.04 3.06 3.23 2roxA1 PHE 33 HD2 -0.04 0.07 -0.36 -0.04 7.28 6.90 2roxA1 PHE 33 HE2 -0.06 0.01 -0.14 -0.04 7.38 7.16 2roxA1 PHE 33 HZ -0.12 -0.00 -0.11 -0.04 7.32 7.05 2roxA1 ARG 34 H 0.36 0.59 0.33 -0.55 8.46 9.19 2roxA1 ARG 34 HA -0.34 0.24 0.90 -0.75 4.34 4.38 2roxA1 ARG 34 HB2 -0.67 0.02 -0.10 -0.04 1.90 1.10 2roxA1 ARG 34 HB3 -0.03 0.01 0.03 -0.04 1.80 1.77 2roxA1 ARG 34 HG2 -0.26 0.01 -0.28 -0.04 1.67 1.10 2roxA1 ARG 34 HG3 -0.85 -0.00 -0.04 -0.04 1.67 0.74 2roxA1 ARG 34 HD2 -0.22 0.01 -0.06 -0.04 3.22 2.91 2roxA1 ARG 34 HD3 -0.00 -0.05 -0.05 -0.04 3.22 3.07 2roxA1 LYS 35 H -0.29 0.62 0.26 -0.55 8.42 8.47 2roxA1 LYS 35 HA -0.86 0.01 0.49 -0.75 4.32 3.20 2roxA1 LYS 35 HB2 -0.76 0.03 0.14 -0.04 1.87 1.24 2roxA1 LYS 35 HB3 -0.43 -0.03 0.17 -0.04 1.79 1.46 2roxA1 LYS 35 HG2 -0.59 0.02 -0.09 -0.04 1.46 0.77 2roxA1 LYS 35 HG3 -1.54 -0.03 -0.19 -0.04 1.46 -0.34 2roxA1 LYS 35 HD2 -0.51 -0.03 -0.05 -0.04 1.69 1.06 2roxA1 LYS 35 HD3 -0.37 0.00 -0.04 -0.04 1.68 1.23 2roxA1 LYS 35 HE2 -0.91 0.04 -0.17 -0.04 2.99 1.91 2roxA1 LYS 35 HE3 -0.46 -0.03 -0.12 -0.04 2.99 2.34 2roxA1 ALA 36 H -0.23 0.83 0.58 -0.55 8.40 9.02 2roxA1 ALA 36 HA -0.10 0.09 0.46 -0.75 4.34 4.04 2roxA1 ALA 36 HB3 -0.07 -0.06 0.10 -0.04 1.41 1.34 2roxA1 ALA 37 H -0.07 0.17 0.18 -0.55 8.40 8.14 2roxA1 ALA 37 HA -0.08 0.14 0.37 -0.75 4.34 4.00 2roxA1 ALA 37 HB3 -0.04 0.02 0.10 -0.04 1.41 1.45 2roxA1 ASP 38 H -0.09 -0.01 -0.47 -0.55 8.40 7.28 2roxA1 ASP 38 HA -0.07 0.24 0.74 -0.75 4.63 4.79 2roxA1 ASP 38 HB2 -0.05 0.05 0.11 -0.04 2.71 2.77 2roxA1 ASP 38 HB3 -0.04 0.03 0.00 -0.04 2.70 2.65 2roxA1 ASP 39 H -0.16 0.54 -0.31 -0.55 8.40 7.92 2roxA1 ASP 39 HA -0.29 0.06 0.23 -0.75 4.63 3.88 2roxA1 ASP 39 HB2 -0.12 -0.03 -0.30 -0.04 2.71 2.22 2roxA1 ASP 39 HB3 -0.12 0.14 0.14 -0.04 2.70 2.83 2roxA1 THR 40 H -0.21 0.01 -0.26 -0.55 8.28 7.27 2roxA1 THR 40 HA -0.15 0.16 0.68 -0.75 4.39 4.33 2roxA1 THR 40 HB -0.08 -0.17 -0.12 -0.04 4.32 3.91 2roxA1 THR 40 HG23 0.01 -0.00 -0.22 -0.04 1.22 0.96 2roxA1 TRP 41 H 0.07 0.18 0.10 -0.55 7.97 7.78 2roxA1 TRP 41 HA -0.02 0.13 0.71 -0.75 4.62 4.68 2roxA1 TRP 41 HB2 -0.19 -0.00 0.10 -0.04 3.23 3.09 2roxA1 TRP 41 HB3 -0.18 0.01 -0.13 -0.04 3.23 2.89 2roxA1 TRP 41 HD1 -0.14 0.01 -0.04 -0.04 7.22 7.02 2roxA1 TRP 41 HE1 -0.07 0.02 -0.10 -0.04 10.20 10.00 2roxA1 TRP 41 HE3 0.03 -0.02 -0.44 -0.04 7.59 7.12 2roxA1 TRP 41 HZ2 -0.04 0.01 -0.15 -0.04 7.44 7.22 2roxA1 TRP 41 HZ3 -0.11 0.11 -0.32 -0.04 7.13 6.77 2roxA1 TRP 41 HH2 -0.06 0.01 -0.35 -0.04 7.19 6.74 2roxA1 GLU 42 H 0.30 0.65 0.36 -0.55 8.60 9.37 2roxA1 GLU 42 HA 0.22 0.20 0.90 -0.75 4.29 4.86 2roxA1 GLU 42 HB2 0.13 0.05 0.19 -0.04 2.09 2.42 2roxA1 GLU 42 HB3 0.13 0.14 0.03 -0.04 1.99 2.25 2roxA1 GLU 42 HG2 0.07 0.04 -0.05 -0.04 2.34 2.36 2roxA1 GLU 42 HG3 0.03 -0.07 -0.10 -0.04 2.34 2.16 2roxA1 PRO 43 HA -0.16 0.06 0.57 -0.51 4.44 4.40 2roxA1 PRO 43 HB2 0.02 0.04 -0.00 -0.04 2.28 2.30 2roxA1 PRO 43 HB3 0.02 0.00 0.09 -0.04 2.02 2.10 2roxA1 PRO 43 HG2 0.10 0.03 0.10 -0.04 2.03 2.22 2roxA1 PRO 43 HG3 0.18 0.03 0.09 -0.04 2.03 2.29 2roxA1 PRO 43 HD2 0.15 0.08 0.27 -0.04 3.68 4.14 2roxA1 PRO 43 HD3 0.27 0.23 0.23 -0.04 3.65 4.34 2roxA1 PHE 44 H -0.04 0.77 0.58 -0.55 8.34 9.11 2roxA1 PHE 44 HA 0.02 0.17 0.90 -0.75 4.62 4.95 2roxA1 PHE 44 HB2 0.09 -0.02 -0.20 -0.04 3.15 2.98 2roxA1 PHE 44 HB3 0.05 -0.00 -0.31 -0.04 3.06 2.76 2roxA1 PHE 44 HD2 0.09 -0.01 -0.18 -0.04 7.28 7.14 2roxA1 PHE 44 HE2 0.05 0.03 -0.17 -0.04 7.38 7.25 2roxA1 PHE 44 HZ 0.09 -0.10 -0.19 -0.04 7.32 7.08 2roxA1 ALA 45 H -0.04 0.34 0.40 -0.55 8.40 8.55 2roxA1 ALA 45 HA -0.18 0.09 0.47 -0.75 4.34 3.97 2roxA1 ALA 45 HB3 -0.15 0.05 0.03 -0.04 1.41 1.30 2roxA1 SER 46 H -0.14 0.36 0.28 -0.55 8.46 8.41 2roxA1 SER 46 HA -0.24 0.24 0.81 -0.75 4.49 4.55 2roxA1 SER 46 HB2 -0.58 0.06 0.21 -0.04 3.95 3.60 2roxA1 SER 46 HB3 -0.34 -0.05 -0.01 -0.04 3.93 3.49 2roxA1 GLY 47 H -0.23 0.64 0.42 -0.55 8.43 8.71 2roxA1 GLY 47 HA2 -0.11 0.10 0.47 -0.51 4.01 3.96 2roxA1 GLY 47 HA3 -0.10 0.05 0.34 -0.51 4.01 3.79 2roxA1 LYS 48 H -0.07 0.29 0.17 -0.55 8.42 8.25 2roxA1 LYS 48 HA -0.08 0.32 0.79 -0.75 4.32 4.60 2roxA1 LYS 48 HB2 -0.05 -0.03 0.04 -0.04 1.87 1.78 2roxA1 LYS 48 HB3 -0.04 0.06 -0.12 -0.04 1.79 1.64 2roxA1 LYS 48 HG2 -0.05 0.02 -0.25 -0.04 1.46 1.14 2roxA1 LYS 48 HG3 -0.07 -0.07 -0.39 -0.04 1.46 0.89 2roxA1 LYS 48 HD2 -0.03 -0.02 -0.08 -0.04 1.69 1.52 2roxA1 LYS 48 HD3 -0.02 0.04 -0.08 -0.04 1.68 1.57 2roxA1 LYS 48 HE2 -0.01 0.00 -0.07 -0.04 2.99 2.87 2roxA1 LYS 48 HE3 -0.02 -0.03 -0.07 -0.04 2.99 2.83 2roxA1 THR 49 H -0.09 0.54 0.18 -0.55 8.28 8.37 2roxA1 THR 49 HA -0.08 0.15 0.25 -0.75 4.39 3.95 2roxA1 THR 49 HB -0.10 -0.08 -0.03 -0.04 4.32 4.07 2roxA1 THR 49 HG23 -0.13 0.04 -0.12 -0.04 1.22 0.96 2roxA1 SER 50 H -0.05 0.44 0.35 -0.55 8.46 8.65 2roxA1 SER 50 HA -0.02 0.22 0.69 -0.75 4.49 4.62 2roxA1 SER 50 HB2 0.00 -0.14 0.28 -0.04 3.95 4.05 2roxA1 SER 50 HB3 0.00 0.16 0.21 -0.04 3.93 4.26 2roxA1 GLU 51 H -0.01 0.21 0.19 -0.55 8.60 8.45 2roxA1 GLU 51 HA -0.01 0.12 0.36 -0.75 4.29 4.01 2roxA1 GLU 51 HB2 0.00 -0.02 0.10 -0.04 2.09 2.13 2roxA1 GLU 51 HB3 0.00 0.07 0.08 -0.04 1.99 2.10 2roxA1 GLU 51 HG2 -0.00 -0.06 0.14 -0.04 2.34 2.38 2roxA1 GLU 51 HG3 -0.00 0.04 0.07 -0.04 2.34 2.41 2roxA1 SER 52 H -0.00 -0.03 -0.38 -0.55 8.46 7.50 2roxA1 SER 52 HA -0.01 0.26 0.75 -0.75 4.49 4.74 2roxA1 SER 52 HB2 0.01 0.06 0.13 -0.04 3.95 4.10 2roxA1 SER 52 HB3 0.01 0.02 0.00 -0.04 3.93 3.92 2roxA1 GLY 53 H -0.04 0.53 -0.42 -0.55 8.43 7.96 2roxA1 GLY 53 HA2 -0.09 0.29 0.26 -0.51 4.01 3.96 2roxA1 GLY 53 HA3 -0.07 0.06 0.42 -0.51 4.01 3.91 2roxA1 GLU 54 H -0.05 -0.08 -0.12 -0.55 8.60 7.81 2roxA1 GLU 54 HA -0.15 0.44 1.13 -0.75 4.29 4.96 2roxA1 GLU 54 HB2 -0.01 -0.14 -0.05 -0.04 2.09 1.86 2roxA1 GLU 54 HB3 -0.42 0.00 -0.06 -0.04 1.99 1.47 2roxA1 GLU 54 HG2 -0.11 0.05 -0.04 -0.04 2.34 2.20 2roxA1 GLU 54 HG3 -0.05 0.16 -0.30 -0.04 2.34 2.10 2roxA1 LEU 55 H -0.30 0.58 0.25 -0.55 8.37 8.36 2roxA1 LEU 55 HA -0.10 0.14 0.81 -0.75 4.35 4.45 2roxA1 LEU 55 HB2 -0.11 -0.01 -0.30 -0.04 1.64 1.18 2roxA1 LEU 55 HB3 -0.13 -0.05 0.09 -0.04 1.64 1.50 2roxA1 LEU 55 HG -0.09 -0.01 -0.34 -0.04 1.64 1.17 2roxA1 LEU 55 HD13 -0.06 0.05 -0.05 -0.04 0.93 0.83 2roxA1 LEU 55 HD23 -0.09 -0.01 -0.29 -0.04 0.89 0.45 2roxA1 HIS 56 H 0.05 0.21 0.16 -0.55 8.41 8.28 2roxA1 HIS 56 HA -0.04 0.26 0.98 -0.75 4.63 5.09 2roxA1 HIS 56 HB2 -0.03 0.02 -0.03 -0.04 3.26 3.19 2roxA1 HIS 56 HB3 -0.03 0.07 0.15 -0.04 3.20 3.36 2roxA1 HIS 56 HD2 -0.03 -0.00 -0.04 -0.04 6.97 6.85 2roxA1 HIS 56 HE1 -0.02 0.03 -0.08 -0.04 7.75 7.64 2roxA1 GLY 57 H 0.05 0.22 0.22 -0.55 8.43 8.37 2roxA1 GLY 57 HA2 -0.00 0.06 0.35 -0.51 4.01 3.91 2roxA1 GLY 57 HA3 0.00 0.14 0.54 -0.51 4.01 4.18 2roxA1 LEU 58 H -0.03 0.10 -0.12 -0.55 8.37 7.77 2roxA1 LEU 58 HA -0.08 0.12 0.46 -0.75 4.35 4.10 2roxA1 LEU 58 HB2 -0.06 0.00 0.00 -0.04 1.64 1.54 2roxA1 LEU 58 HB3 -0.02 -0.00 -0.15 -0.04 1.64 1.42 2roxA1 LEU 58 HG -0.06 -0.02 -0.29 -0.04 1.64 1.24 2roxA1 LEU 58 HD13 -0.06 0.02 -0.24 -0.04 0.93 0.62 2roxA1 LEU 58 HD23 -0.07 0.01 -0.29 -0.04 0.89 0.50 2roxA1 THR 59 H -0.06 0.11 -0.06 -0.55 8.28 7.73 2roxA1 THR 59 HA -0.09 0.18 0.55 -0.75 4.39 4.28 2roxA1 THR 59 HB 0.06 0.05 -0.39 -0.04 4.32 4.01 2roxA1 THR 59 HG23 -0.29 0.00 -0.20 -0.04 1.22 0.69 2roxA1 THR 60 H 0.05 0.15 0.17 -0.55 8.28 8.10 2roxA1 THR 60 HA 0.04 0.24 0.83 -0.75 4.39 4.74 2roxA1 THR 60 HB 0.04 -0.01 0.19 -0.04 4.32 4.49 2roxA1 THR 60 HG23 -0.00 0.05 -0.11 -0.04 1.22 1.13 2roxA1 GLU 61 H 0.08 0.18 0.17 -0.55 8.60 8.48 2roxA1 GLU 61 HA 0.18 0.16 0.43 -0.75 4.29 4.31 2roxA1 GLU 61 HB2 0.08 0.03 0.12 -0.04 2.09 2.28 2roxA1 GLU 61 HB3 0.07 -0.05 0.12 -0.04 1.99 2.09 2roxA1 GLU 61 HG2 0.06 0.00 -0.05 -0.04 2.34 2.31 2roxA1 GLU 61 HG3 0.08 0.07 -0.10 -0.04 2.34 2.35 2roxA1 GLU 62 H 0.08 0.01 -0.06 -0.55 8.60 8.08 2roxA1 GLU 62 HA 0.08 0.16 0.36 -0.75 4.29 4.13 2roxA1 GLU 62 HB2 0.05 -0.02 0.08 -0.04 2.09 2.16 2roxA1 GLU 62 HB3 0.06 -0.04 0.03 -0.04 1.99 1.99 2roxA1 GLU 62 HG2 0.04 -0.00 -0.07 -0.04 2.34 2.27 2roxA1 GLU 62 HG3 0.06 0.06 -0.03 -0.04 2.34 2.39 2roxA1 GLU 63 H 0.12 -0.09 -0.30 -0.55 8.60 7.79 2roxA1 GLU 63 HA 0.14 0.10 0.35 -0.75 4.29 4.13 2roxA1 GLU 63 HB2 0.06 -0.09 0.09 -0.04 2.09 2.12 2roxA1 GLU 63 HB3 0.17 -0.05 0.07 -0.04 1.99 2.13 2roxA1 GLU 63 HG2 0.12 0.06 -0.05 -0.04 2.34 2.42 2roxA1 GLU 63 HG3 0.04 0.01 0.07 -0.04 2.34 2.42 2roxA1 PHE 64 H 0.34 0.26 -0.30 -0.55 8.34 8.09 2roxA1 PHE 64 HA 0.20 0.05 0.41 -0.75 4.62 4.53 2roxA1 PHE 64 HB2 0.14 0.04 0.11 -0.04 3.15 3.40 2roxA1 PHE 64 HB3 0.07 0.03 0.22 -0.04 3.06 3.33 2roxA1 PHE 64 HD2 -0.17 0.02 -0.06 -0.04 7.28 7.04 2roxA1 PHE 64 HE2 -0.89 0.04 -0.14 -0.04 7.38 6.35 2roxA1 PHE 64 HZ -0.47 -0.05 -0.14 -0.04 7.32 6.61 2roxA1 VAL 65 H 0.24 0.26 0.16 -0.55 8.24 8.35 2roxA1 VAL 65 HA -0.00 0.11 0.62 -0.75 4.13 4.11 2roxA1 VAL 65 HB 0.03 -0.11 0.15 -0.04 2.12 2.15 2roxA1 VAL 65 HG13 0.08 0.01 -0.05 -0.04 0.97 0.97 2roxA1 VAL 65 HG23 0.11 0.06 0.02 -0.04 0.95 1.11 2roxA1 GLU 66 H -0.02 0.04 0.13 -0.55 8.60 8.19 2roxA1 GLU 66 HA -0.07 0.29 0.35 -0.75 4.29 4.11 2roxA1 GLU 66 HB2 -0.02 -0.07 0.09 -0.04 2.09 2.04 2roxA1 GLU 66 HB3 -0.03 -0.06 -0.01 -0.04 1.99 1.85 2roxA1 GLU 66 HG2 -0.03 0.19 -0.08 -0.04 2.34 2.39 2roxA1 GLU 66 HG3 -0.02 -0.04 0.12 -0.04 2.34 2.36 2roxA1 GLY 67 H -0.02 0.23 0.26 -0.55 8.43 8.34 2roxA1 GLY 67 HA2 -0.08 -0.02 0.31 -0.51 4.01 3.71 2roxA1 GLY 67 HA3 -0.13 0.23 0.75 -0.51 4.01 4.36 2roxA1 ILE 68 H -0.19 0.20 0.21 -0.55 8.25 7.91 2roxA1 ILE 68 HA -0.07 0.24 0.91 -0.75 4.18 4.50 2roxA1 ILE 68 HB -0.16 -0.04 0.21 -0.04 1.89 1.86 2roxA1 ILE 68 HG12 -0.01 0.01 -0.07 -0.04 1.49 1.38 2roxA1 ILE 68 HG13 -0.04 -0.04 -0.13 -0.04 1.21 0.96 2roxA1 ILE 68 HG23 0.15 -0.00 -0.18 -0.04 0.93 0.85 2roxA1 ILE 68 HD13 -0.09 0.01 -0.00 -0.04 0.88 0.75 2roxA1 TYR 69 H -0.24 0.72 0.41 -0.55 8.29 8.62 2roxA1 TYR 69 HA 0.10 0.25 1.09 -0.75 4.56 5.24 2roxA1 TYR 69 HB2 -0.94 -0.03 0.02 -0.04 3.06 2.07 2roxA1 TYR 69 HB3 -0.22 -0.01 0.02 -0.04 2.98 2.72 2roxA1 TYR 69 HD2 -0.44 0.00 -0.22 -0.04 7.15 6.45 2roxA1 TYR 69 HE2 -0.98 0.07 -0.24 -0.04 6.85 5.66 2roxA1 LYS 70 H 0.13 0.58 0.28 -0.55 8.42 8.86 2roxA1 LYS 70 HA 0.01 0.36 1.01 -0.75 4.32 4.95 2roxA1 LYS 70 HB2 -0.87 0.02 -0.13 -0.04 1.87 0.85 2roxA1 LYS 70 HB3 -0.73 -0.07 0.02 -0.04 1.79 0.97 2roxA1 LYS 70 HG2 -0.13 -0.04 -0.38 -0.04 1.46 0.87 2roxA1 LYS 70 HG3 -0.16 0.06 -0.36 -0.04 1.46 0.95 2roxA1 LYS 70 HD2 -0.44 -0.02 -0.20 -0.04 1.69 0.99 2roxA1 LYS 70 HD3 -0.45 0.01 -0.19 -0.04 1.68 1.01 2roxA1 LYS 70 HE2 -1.75 0.02 -0.14 -0.04 2.99 1.08 2roxA1 LYS 70 HE3 -1.96 -0.04 -0.14 -0.04 2.99 0.80 2roxA1 VAL 71 H 0.14 0.66 0.27 -0.55 8.24 8.76 2roxA1 VAL 71 HA 0.08 0.21 0.93 -0.75 4.13 4.60 2roxA1 VAL 71 HB 0.13 -0.01 0.21 -0.04 2.12 2.40 2roxA1 VAL 71 HG13 0.01 -0.00 -0.22 -0.04 0.97 0.72 2roxA1 VAL 71 HG23 0.18 0.00 -0.13 -0.04 0.95 0.96 2roxA1 GLU 72 H 0.06 0.85 0.35 -0.55 8.60 9.31 2roxA1 GLU 72 HA -0.04 0.21 0.97 -0.75 4.29 4.67 2roxA1 GLU 72 HB2 -0.10 -0.02 -0.10 -0.04 2.09 1.83 2roxA1 GLU 72 HB3 0.15 0.09 0.16 -0.04 1.99 2.35 2roxA1 GLU 72 HG2 -0.09 -0.06 -0.39 -0.04 2.34 1.76 2roxA1 GLU 72 HG3 -0.38 -0.03 -0.20 -0.04 2.34 1.69 2roxA1 ILE 73 H -0.04 0.77 0.33 -0.55 8.25 8.76 2roxA1 ILE 73 HA -0.03 0.29 0.90 -0.75 4.18 4.59 2roxA1 ILE 73 HB -0.11 -0.07 0.22 -0.04 1.89 1.89 2roxA1 ILE 73 HG12 -0.06 0.03 -0.22 -0.04 1.49 1.19 2roxA1 ILE 73 HG13 -0.05 0.06 -0.21 -0.04 1.21 0.96 2roxA1 ILE 73 HG23 -0.13 -0.01 -0.20 -0.04 0.93 0.56 2roxA1 ILE 73 HD13 -0.09 -0.00 -0.15 -0.04 0.88 0.60 2roxA1 ASP 74 H 0.00 0.71 0.22 -0.55 8.40 8.78 2roxA1 ASP 74 HA 0.06 0.11 0.76 -0.75 4.63 4.80 2roxA1 ASP 74 HB2 0.04 0.08 0.13 -0.04 2.71 2.92 2roxA1 ASP 74 HB3 0.03 -0.03 0.32 -0.04 2.70 2.98 2roxA1 THR 75 H 0.02 0.34 0.14 -0.55 8.28 8.24 2roxA1 THR 75 HA -0.08 0.09 0.35 -0.75 4.39 4.00 2roxA1 THR 75 HB 0.21 0.05 -0.07 -0.04 4.32 4.47 2roxA1 THR 75 HG23 -0.14 0.03 -0.11 -0.04 1.22 0.96 2roxA1 LYS 76 H 0.11 0.17 -0.17 -0.55 8.42 7.98 2roxA1 LYS 76 HA 0.24 0.13 0.38 -0.75 4.32 4.33 2roxA1 LYS 76 HB2 0.08 0.19 0.16 -0.04 1.87 2.26 2roxA1 LYS 76 HB3 0.08 -0.07 0.08 -0.04 1.79 1.84 2roxA1 LYS 76 HG2 0.06 -0.05 -0.14 -0.04 1.46 1.30 2roxA1 LYS 76 HG3 0.09 0.02 0.08 -0.04 1.46 1.61 2roxA1 LYS 76 HD2 0.00 0.11 0.03 -0.04 1.69 1.79 2roxA1 LYS 76 HD3 0.02 -0.05 0.05 -0.04 1.68 1.66 2roxA1 LYS 76 HE2 0.02 -0.05 -0.02 -0.04 2.99 2.90 2roxA1 LYS 76 HE3 -0.02 0.12 -0.05 -0.04 2.99 3.01 2roxA1 SER 77 H 0.07 0.12 -0.21 -0.55 8.46 7.89 2roxA1 SER 77 HA 0.05 0.09 0.42 -0.75 4.49 4.30 2roxA1 SER 77 HB2 0.05 0.07 0.08 -0.04 3.95 4.11 2roxA1 SER 77 HB3 0.04 0.05 0.04 -0.04 3.93 4.02 2roxA1 TYR 78 H 0.09 0.14 -0.41 -0.55 8.29 7.56 2roxA1 TYR 78 HA -0.13 0.11 0.30 -0.75 4.56 4.08 2roxA1 TYR 78 HB2 -0.24 -0.02 0.05 -0.04 3.06 2.81 2roxA1 TYR 78 HB3 -0.46 0.20 0.13 -0.04 2.98 2.81 2roxA1 TYR 78 HD2 -1.00 0.05 -0.12 -0.04 7.15 6.04 2roxA1 TYR 78 HE2 -0.71 -0.01 -0.07 -0.04 6.85 6.01 2roxA1 TRP 79 H 0.07 0.43 -0.11 -0.55 7.97 7.82 2roxA1 TRP 79 HA -0.22 0.01 0.37 -0.75 4.62 4.02 2roxA1 TRP 79 HB2 0.03 0.08 0.14 -0.04 3.23 3.44 2roxA1 TRP 79 HB3 0.00 0.08 -0.10 -0.04 3.23 3.17 2roxA1 TRP 79 HD1 0.11 0.01 -0.19 -0.04 7.22 7.11 2roxA1 TRP 79 HE1 0.16 -0.00 -0.16 -0.04 10.20 10.15 2roxA1 TRP 79 HE3 -0.08 0.05 -0.02 -0.04 7.59 7.49 2roxA1 TRP 79 HZ2 0.17 -0.11 -0.51 -0.04 7.44 6.96 2roxA1 TRP 79 HZ3 0.03 0.02 -0.05 -0.04 7.13 7.09 2roxA1 TRP 79 HH2 0.15 -0.15 -0.06 -0.04 7.19 7.09 2roxA1 LYS 80 H 0.16 0.43 -0.08 -0.55 8.42 8.37 2roxA1 LYS 80 HA 0.09 0.13 0.34 -0.75 4.32 4.13 2roxA1 LYS 80 HB2 0.06 0.04 0.16 -0.04 1.87 2.09 2roxA1 LYS 80 HB3 0.04 -0.06 -0.01 -0.04 1.79 1.72 2roxA1 LYS 80 HG2 0.11 0.14 0.19 -0.04 1.46 1.85 2roxA1 LYS 80 HG3 0.06 -0.10 -0.00 -0.04 1.46 1.38 2roxA1 LYS 80 HD2 0.05 -0.03 0.00 -0.04 1.69 1.68 2roxA1 LYS 80 HD3 0.06 -0.02 0.05 -0.04 1.68 1.73 2roxA1 LYS 80 HE2 0.03 0.00 -0.00 -0.04 2.99 2.97 2roxA1 LYS 80 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.95 2roxA1 ALA 81 H -0.01 0.42 -0.39 -0.55 8.40 7.87 2roxA1 ALA 81 HA -0.00 0.02 0.44 -0.75 4.34 4.04 2roxA1 ALA 81 HB3 -0.04 0.02 0.13 -0.04 1.41 1.48 2roxA1 LEU 82 H 0.01 0.30 -0.99 -0.55 8.37 7.15 2roxA1 LEU 82 HA -0.03 0.13 0.82 -0.75 4.35 4.52 2roxA1 LEU 82 HB2 0.01 0.15 0.15 -0.04 1.64 1.91 2roxA1 LEU 82 HB3 0.08 -0.12 0.13 -0.04 1.64 1.68 2roxA1 LEU 82 HG -0.30 0.13 -0.24 -0.04 1.64 1.18 2roxA1 LEU 82 HD13 -0.57 -0.04 -0.06 -0.04 0.93 0.22 2roxA1 LEU 82 HD23 -0.06 -0.01 0.08 -0.04 0.89 0.85 2roxA1 GLY 83 H 0.04 0.39 -0.01 -0.55 8.43 8.30 2roxA1 GLY 83 HA2 0.03 0.01 0.33 -0.51 4.01 3.87 2roxA1 GLY 83 HA3 0.03 0.08 0.55 -0.51 4.01 4.17 2roxA1 ILE 84 H 0.11 0.28 -0.30 -0.55 8.25 7.79 2roxA1 ILE 84 HA 0.03 0.12 0.79 -0.75 4.18 4.36 2roxA1 ILE 84 HB 0.14 0.03 0.00 -0.04 1.89 2.01 2roxA1 ILE 84 HG12 -0.03 -0.01 -0.04 -0.04 1.49 1.37 2roxA1 ILE 84 HG13 0.03 0.05 -0.20 -0.04 1.21 1.05 2roxA1 ILE 84 HG23 -0.19 -0.03 -0.29 -0.04 0.93 0.37 2roxA1 ILE 84 HD13 0.00 -0.01 -0.04 -0.04 0.88 0.79 2roxA1 SER 85 H 0.02 0.16 0.11 -0.55 8.46 8.21 2roxA1 SER 85 HA 0.05 0.15 0.67 -0.75 4.49 4.60 2roxA1 SER 85 HB2 0.03 -0.03 0.13 -0.04 3.95 4.04 2roxA1 SER 85 HB3 0.02 0.04 0.05 -0.04 3.93 4.00 2roxA1 PRO 86 HA -0.31 0.08 0.59 -0.51 4.44 4.29 2roxA1 PRO 86 HB2 0.04 -0.01 0.03 -0.04 2.28 2.30 2roxA1 PRO 86 HB3 -0.19 -0.06 0.00 -0.04 2.02 1.73 2roxA1 PRO 86 HG2 0.06 0.17 -0.16 -0.04 2.03 2.06 2roxA1 PRO 86 HG3 0.30 -0.05 0.03 -0.04 2.03 2.26 2roxA1 PRO 86 HD2 0.05 0.07 0.18 -0.04 3.68 3.94 2roxA1 PRO 86 HD3 0.15 0.23 0.20 -0.04 3.65 4.19 2roxA1 PHE 87 H -0.33 0.52 0.32 -0.55 8.34 8.30 2roxA1 PHE 87 HA -0.45 0.09 0.22 -0.75 4.62 3.73 2roxA1 PHE 87 HB2 -1.41 -0.02 0.13 -0.04 3.15 1.81 2roxA1 PHE 87 HB3 -0.64 -0.04 0.26 -0.04 3.06 2.59 2roxA1 PHE 87 HD2 -0.77 -0.00 -0.03 -0.04 7.28 6.43 2roxA1 PHE 87 HE2 -0.12 -0.02 -0.01 -0.04 7.38 7.20 2roxA1 PHE 87 HZ -0.06 -0.02 -0.00 -0.04 7.32 7.19 2roxA1 HIS 88 H 0.05 0.07 0.10 -0.55 8.41 8.08 2roxA1 HIS 88 HA -0.30 0.09 0.53 -0.75 4.63 4.20 2roxA1 HIS 88 HB2 0.12 -0.03 -0.06 -0.04 3.26 3.25 2roxA1 HIS 88 HB3 0.03 0.07 0.09 -0.04 3.20 3.35 2roxA1 HIS 88 HD2 0.29 0.07 -0.06 -0.04 6.97 7.22 2roxA1 HIS 88 HE1 0.17 0.03 -0.02 -0.04 7.75 7.88 2roxA1 GLU 89 H -0.14 0.12 0.21 -0.55 8.60 8.25 2roxA1 GLU 89 HA -0.04 0.16 0.54 -0.75 4.29 4.20 2roxA1 GLU 89 HB2 -0.38 -0.03 0.13 -0.04 2.09 1.77 2roxA1 GLU 89 HB3 -0.10 -0.01 0.01 -0.04 1.99 1.85 2roxA1 GLU 89 HG2 -0.18 0.04 0.06 -0.04 2.34 2.22 2roxA1 GLU 89 HG3 -0.13 0.00 0.03 -0.04 2.34 2.20 2roxA1 HIS 90 H -0.20 0.27 0.16 -0.55 8.41 8.09 2roxA1 HIS 90 HA -0.04 -0.15 0.53 -0.75 4.63 4.22 2roxA1 HIS 90 HB2 -0.05 0.09 0.02 -0.04 3.26 3.29 2roxA1 HIS 90 HB3 -0.03 0.16 -0.00 -0.04 3.20 3.29 2roxA1 HIS 90 HD2 -0.05 -0.04 -0.46 -0.04 6.97 6.37 2roxA1 HIS 90 HE1 -0.06 0.04 -0.10 -0.04 7.75 7.58 2roxA1 ALA 91 H -0.01 0.69 0.34 -0.55 8.40 8.87 2roxA1 ALA 91 HA -0.31 0.17 0.89 -0.75 4.34 4.35 2roxA1 ALA 91 HB3 -0.65 0.01 0.01 -0.04 1.41 0.74 2roxA1 GLU 92 H 0.08 0.24 0.13 -0.55 8.60 8.50 2roxA1 GLU 92 HA 0.00 0.47 1.25 -0.75 4.29 5.25 2roxA1 GLU 92 HB2 -0.05 0.03 -0.14 -0.04 2.09 1.88 2roxA1 GLU 92 HB3 -0.02 -0.05 -0.14 -0.04 1.99 1.73 2roxA1 GLU 92 HG2 0.17 -0.04 -0.01 -0.04 2.34 2.42 2roxA1 GLU 92 HG3 0.07 0.02 -0.01 -0.04 2.34 2.38 2roxA1 VAL 93 H 0.05 0.68 0.29 -0.55 8.24 8.71 2roxA1 VAL 93 HA 0.11 0.12 0.79 -0.75 4.13 4.39 2roxA1 VAL 93 HB 0.11 -0.06 0.18 -0.04 2.12 2.31 2roxA1 VAL 93 HG13 0.03 0.01 -0.17 -0.04 0.97 0.81 2roxA1 VAL 93 HG23 0.03 0.02 -0.17 -0.04 0.95 0.79 2roxA1 VAL 94 H 0.15 0.22 0.15 -0.55 8.24 8.21 2roxA1 VAL 94 HA 0.18 0.38 1.02 -0.75 4.13 4.95 2roxA1 VAL 94 HB 0.14 -0.01 0.12 -0.04 2.12 2.33 2roxA1 VAL 94 HG13 0.23 0.00 -0.14 -0.04 0.97 1.03 2roxA1 VAL 94 HG23 0.03 -0.01 -0.17 -0.04 0.95 0.76 2roxA1 PHE 95 H 0.00 0.63 0.34 -0.55 8.34 8.76 2roxA1 PHE 95 HA 0.07 0.10 0.67 -0.75 4.62 4.72 2roxA1 PHE 95 HB2 0.05 0.05 0.04 -0.04 3.15 3.24 2roxA1 PHE 95 HB3 0.06 0.06 -0.22 -0.04 3.06 2.91 2roxA1 PHE 95 HD2 -0.07 0.05 -0.40 -0.04 7.28 6.82 2roxA1 PHE 95 HE2 -0.44 -0.01 -0.19 -0.04 7.38 6.70 2roxA1 PHE 95 HZ -0.15 -0.00 -0.16 -0.04 7.32 6.97 2roxA1 THR 96 H 0.17 0.16 0.18 -0.55 8.28 8.24 2roxA1 THR 96 HA -0.06 0.23 0.89 -0.75 4.39 4.71 2roxA1 THR 96 HB 0.07 -0.02 0.09 -0.04 4.32 4.42 2roxA1 THR 96 HG23 0.00 -0.00 -0.09 -0.04 1.22 1.09 2roxA1 ALA 97 H -0.09 0.81 0.37 -0.55 8.40 8.94 2roxA1 ALA 97 HA 0.02 0.12 0.96 -0.75 4.34 4.69 2roxA1 ALA 97 HB3 -0.63 0.03 -0.11 -0.04 1.41 0.66 2roxA1 ASN 98 H 0.20 0.15 0.08 -0.55 8.53 8.41 2roxA1 ASN 98 HA 0.05 0.22 0.23 -0.75 4.76 4.50 2roxA1 ASN 98 HB2 -0.16 0.07 -0.14 -0.04 2.88 2.61 2roxA1 ASN 98 HB3 -0.07 -0.03 -0.13 -0.04 2.79 2.52 2roxA1 ASN 98 HD21 -2.17 -0.03 -0.26 -0.04 7.03 4.53 2roxA1 ASN 98 HD22 -0.72 0.18 -0.67 -0.04 7.74 6.48 2roxA1 ASP 99 H 0.04 0.06 -0.28 -0.55 8.40 7.67 2roxA1 ASP 99 HA -0.01 0.12 0.53 -0.75 4.63 4.52 2roxA1 ASP 99 HB2 0.01 0.02 -0.01 -0.04 2.71 2.69 2roxA1 ASP 99 HB3 0.01 -0.01 -0.01 -0.04 2.70 2.65 2roxA1 SER 100 H 0.03 0.07 -0.28 -0.55 8.46 7.74 2roxA1 SER 100 HA 0.01 0.14 0.75 -0.75 4.49 4.64 2roxA1 SER 100 HB2 0.01 0.02 0.09 -0.04 3.95 4.03 2roxA1 SER 100 HB3 0.02 -0.05 -0.04 -0.04 3.93 3.82 2roxA1 GLY 101 H 0.00 0.15 -0.32 -0.55 8.43 7.72 2roxA1 GLY 101 HA2 0.00 0.02 0.28 -0.51 4.01 3.80 2roxA1 GLY 101 HA3 0.01 0.20 0.44 -0.51 4.01 4.14 2roxA1 PRO 102 HA 0.02 0.02 0.54 -0.51 4.44 4.51 2roxA1 PRO 102 HB2 0.05 -0.02 -0.06 -0.04 2.28 2.20 2roxA1 PRO 102 HB3 0.05 0.14 0.14 -0.04 2.02 2.30 2roxA1 PRO 102 HG2 0.03 -0.04 0.09 -0.04 2.03 2.06 2roxA1 PRO 102 HG3 0.03 0.10 0.09 -0.04 2.03 2.21 2roxA1 PRO 102 HD2 0.01 0.12 0.24 -0.04 3.68 4.01 2roxA1 PRO 102 HD3 0.01 0.14 0.19 -0.04 3.65 3.95 2roxA1 ARG 103 H 0.11 0.25 0.27 -0.55 8.46 8.54 2roxA1 ARG 103 HA -0.05 0.12 0.76 -0.75 4.34 4.41 2roxA1 ARG 103 HB2 -0.37 -0.08 -0.04 -0.04 1.90 1.37 2roxA1 ARG 103 HB3 -0.36 0.04 0.07 -0.04 1.80 1.51 2roxA1 ARG 103 HG2 -0.00 0.07 -0.72 -0.04 1.67 0.97 2roxA1 ARG 103 HG3 -0.03 -0.08 -0.11 -0.04 1.67 1.41 2roxA1 ARG 103 HD2 -0.10 -0.05 -0.15 -0.04 3.22 2.87 2roxA1 ARG 103 HD3 -0.06 -0.02 0.04 -0.04 3.22 3.14 2roxA1 ARG 104 H -0.17 0.62 0.39 -0.55 8.46 8.75 2roxA1 ARG 104 HA 0.12 0.26 1.05 -0.75 4.34 5.02 2roxA1 ARG 104 HB2 -0.05 -0.06 0.19 -0.04 1.90 1.94 2roxA1 ARG 104 HB3 0.01 0.08 0.03 -0.04 1.80 1.88 2roxA1 ARG 104 HG2 0.07 0.03 -0.06 -0.04 1.67 1.67 2roxA1 ARG 104 HG3 0.01 -0.10 -0.11 -0.04 1.67 1.43 2roxA1 ARG 104 HD2 0.04 0.28 -0.06 -0.04 3.22 3.44 2roxA1 ARG 104 HD3 0.02 -0.08 -0.08 -0.04 3.22 3.04 2roxA1 TYR 105 H 0.29 0.96 0.41 -0.55 8.29 9.41 2roxA1 TYR 105 HA -0.01 0.21 1.02 -0.75 4.56 5.02 2roxA1 TYR 105 HB2 0.09 0.01 0.16 -0.04 3.06 3.28 2roxA1 TYR 105 HB3 -0.12 -0.06 -0.07 -0.04 2.98 2.69 2roxA1 TYR 105 HD2 0.10 0.11 -0.10 -0.04 7.15 7.22 2roxA1 TYR 105 HE2 0.06 0.02 -0.06 -0.04 6.85 6.84 2roxA1 THR 106 H 0.00 0.40 0.24 -0.55 8.28 8.38 2roxA1 THR 106 HA -0.01 0.33 1.00 -0.75 4.39 4.96 2roxA1 THR 106 HB -0.02 -0.05 0.27 -0.04 4.32 4.47 2roxA1 THR 106 HG23 -0.03 -0.01 -0.20 -0.04 1.22 0.94 2roxA1 ILE 107 H -0.04 0.62 0.25 -0.55 8.25 8.53 2roxA1 ILE 107 HA -0.08 0.15 0.83 -0.75 4.18 4.33 2roxA1 ILE 107 HB -0.06 -0.02 0.21 -0.04 1.89 1.98 2roxA1 ILE 107 HG12 -0.12 -0.03 -0.12 -0.04 1.49 1.18 2roxA1 ILE 107 HG13 -0.09 -0.01 -0.08 -0.04 1.21 0.99 2roxA1 ILE 107 HG23 -0.06 -0.01 -0.14 -0.04 0.93 0.69 2roxA1 ILE 107 HD13 -0.49 0.00 -0.12 -0.04 0.88 0.23 2roxA1 ALA 108 H -0.04 0.60 0.42 -0.55 8.40 8.84 2roxA1 ALA 108 HA -0.04 0.34 1.12 -0.75 4.34 5.01 2roxA1 ALA 108 HB3 -0.02 -0.02 0.02 -0.04 1.41 1.35 2roxA1 ALA 109 H -0.04 0.69 0.53 -0.55 8.40 9.04 2roxA1 ALA 109 HA 0.04 0.36 1.17 -0.75 4.34 5.15 2roxA1 ALA 109 HB3 -0.03 -0.03 -0.02 -0.04 1.41 1.29 2roxA1 LEU 110 H 0.08 0.86 0.40 -0.55 8.37 9.16 2roxA1 LEU 110 HA 0.05 0.13 0.91 -0.75 4.35 4.68 2roxA1 LEU 110 HB2 0.05 0.02 -0.04 -0.04 1.64 1.63 2roxA1 LEU 110 HB3 0.07 -0.07 0.16 -0.04 1.64 1.76 2roxA1 LEU 110 HG 0.10 -0.00 -0.30 -0.04 1.64 1.41 2roxA1 LEU 110 HD13 0.07 0.01 -0.15 -0.04 0.93 0.81 2roxA1 LEU 110 HD23 0.05 0.00 -0.09 -0.04 0.89 0.82 2roxA1 LEU 111 H 0.11 0.66 0.35 -0.55 8.37 8.93 2roxA1 LEU 111 HA 0.30 0.19 1.00 -0.75 4.35 5.08 2roxA1 LEU 111 HB2 0.19 -0.06 0.12 -0.04 1.64 1.85 2roxA1 LEU 111 HB3 0.50 0.04 0.04 -0.04 1.64 2.18 2roxA1 LEU 111 HG -0.04 0.13 -0.01 -0.04 1.64 1.68 2roxA1 LEU 111 HD13 -0.36 -0.01 -0.10 -0.04 0.93 0.42 2roxA1 LEU 111 HD23 0.01 0.00 -0.20 -0.04 0.89 0.66 2roxA1 SER 112 H 0.44 0.64 0.41 -0.55 8.46 9.40 2roxA1 SER 112 HA 0.22 0.07 0.57 -0.75 4.49 4.60 2roxA1 SER 112 HB2 0.16 0.05 -0.11 -0.04 3.95 4.01 2roxA1 SER 112 HB3 0.08 -0.06 -0.00 -0.04 3.93 3.91 2roxA1 PRO 113 HA -1.06 0.07 0.36 -0.51 4.44 3.30 2roxA1 PRO 113 HB2 0.03 0.07 0.00 -0.04 2.28 2.34 2roxA1 PRO 113 HB3 -0.59 0.08 0.01 -0.04 2.02 1.48 2roxA1 PRO 113 HG2 -0.14 0.07 0.08 -0.04 2.03 1.99 2roxA1 PRO 113 HG3 -0.47 0.09 0.05 -0.04 2.03 1.66 2roxA1 PRO 113 HD2 -0.12 0.11 0.18 -0.04 3.68 3.81 2roxA1 PRO 113 HD3 -0.48 0.12 0.17 -0.04 3.65 3.42 2roxA1 TYR 114 H 0.14 0.11 -0.18 -0.55 8.29 7.81 2roxA1 TYR 114 HA 0.09 0.13 1.02 -0.75 4.56 5.05 2roxA1 TYR 114 HB2 -0.09 -0.01 0.06 -0.04 3.06 2.98 2roxA1 TYR 114 HB3 -0.17 0.03 0.22 -0.04 2.98 3.01 2roxA1 TYR 114 HD2 -0.29 -0.07 -0.07 -0.04 7.15 6.68 2roxA1 TYR 114 HE2 -0.05 0.04 -0.02 -0.04 6.85 6.78 2roxA1 SER 115 H 0.23 0.45 -0.24 -0.55 8.46 8.35 2roxA1 SER 115 HA 0.21 0.12 0.55 -0.75 4.49 4.60 2roxA1 SER 115 HB2 0.08 0.17 -0.13 -0.04 3.95 4.02 2roxA1 SER 115 HB3 0.10 -0.12 -0.18 -0.04 3.93 3.70 2roxA1 TYR 116 H -0.14 0.34 0.21 -0.55 8.29 8.15 2roxA1 TYR 116 HA 0.08 0.27 0.62 -0.75 4.56 4.78 2roxA1 TYR 116 HB2 0.03 0.03 0.10 -0.04 3.06 3.19 2roxA1 TYR 116 HB3 0.06 0.09 0.02 -0.04 2.98 3.10 2roxA1 TYR 116 HD2 -0.32 0.02 -0.35 -0.04 7.15 6.46 2roxA1 TYR 116 HE2 -0.49 0.02 -0.05 -0.04 6.85 6.29 2roxA1 SER 117 H 0.19 0.63 0.40 -0.55 8.46 9.12 2roxA1 SER 117 HA 0.03 0.16 0.92 -0.75 4.49 4.84 2roxA1 SER 117 HB2 0.03 0.01 -0.05 -0.04 3.95 3.91 2roxA1 SER 117 HB3 0.06 -0.05 0.11 -0.04 3.93 4.01 2roxA1 THR 118 H 0.06 0.28 0.25 -0.55 8.28 8.33 2roxA1 THR 118 HA 0.05 0.41 1.05 -0.75 4.39 5.14 2roxA1 THR 118 HB 0.14 -0.07 -0.15 -0.04 4.32 4.20 2roxA1 THR 118 HG23 0.08 -0.01 -0.07 -0.04 1.22 1.18 2roxA1 THR 119 H 0.00 0.59 0.39 -0.55 8.28 8.71 2roxA1 THR 119 HA 0.00 0.11 0.71 -0.75 4.39 4.46 2roxA1 THR 119 HB 0.01 -0.01 -0.14 -0.04 4.32 4.14 2roxA1 THR 119 HG23 -0.00 0.01 -0.14 -0.04 1.22 1.04 2roxA1 ALA 120 H -0.02 0.20 0.22 -0.55 8.40 8.26 2roxA1 ALA 120 HA -0.05 0.36 1.13 -0.75 4.34 5.03 2roxA1 ALA 120 HB3 -0.08 -0.01 -0.04 -0.04 1.41 1.24 2roxA1 VAL 121 H -0.03 0.45 0.26 -0.55 8.24 8.36 2roxA1 VAL 121 HA -0.03 0.15 0.95 -0.75 4.13 4.44 2roxA1 VAL 121 HB -0.03 -0.04 0.23 -0.04 2.12 2.25 2roxA1 VAL 121 HG13 -0.03 0.01 -0.13 -0.04 0.97 0.78 2roxA1 VAL 121 HG23 -0.02 0.01 -0.13 -0.04 0.95 0.78 2roxA1 VAL 122 H -0.07 0.22 0.11 -0.55 8.24 7.95 2roxA1 VAL 122 HA -0.28 0.54 1.06 -0.75 4.13 4.70 2roxA1 VAL 122 HB -0.11 -0.01 0.14 -0.04 2.12 2.09 2roxA1 VAL 122 HG13 -0.46 -0.00 -0.09 -0.04 0.97 0.37 2roxA1 VAL 122 HG23 -0.06 -0.00 -0.13 -0.04 0.95 0.72 2roxA1 THR 123 H -0.17 0.59 0.38 -0.55 8.28 8.53 2roxA1 THR 123 HA -0.06 0.13 0.86 -0.75 4.39 4.56 2roxA1 THR 123 HB -0.04 0.03 -0.02 -0.04 4.32 4.26 2roxA1 THR 123 HG23 -0.04 0.00 -0.24 -0.04 1.22 0.90 2roxA1 ASN 124 H -0.04 0.20 0.14 -0.55 8.53 8.28 2roxA1 ASN 124 HA -0.04 0.17 0.80 -0.75 4.76 4.94 2roxA1 ASN 124 HB2 -0.03 0.04 0.07 -0.04 2.88 2.91 2roxA1 ASN 124 HB3 -0.02 0.03 0.15 -0.04 2.79 2.91 2roxA1 ASN 124 HD21 -0.01 0.08 -0.07 -0.04 7.03 6.99 2roxA1 ASN 124 HD22 -0.01 0.02 -0.01 -0.04 7.74 7.69 2roxA1 PRO 125 HA -0.00 0.12 0.38 -0.51 4.44 4.43 2roxA1 PRO 125 HB2 0.01 0.05 -0.04 -0.04 2.28 2.25 2roxA1 PRO 125 HB3 0.01 0.07 0.03 -0.04 2.02 2.09 2roxA1 PRO 125 HG2 0.01 -0.14 0.02 -0.04 2.03 1.88 2roxA1 PRO 125 HG3 0.02 0.09 -0.10 -0.04 2.03 1.99 2roxA1 PRO 125 HD2 -0.02 0.17 0.37 -0.04 3.68 4.16 2roxA1 PRO 125 HD3 -0.02 0.24 0.29 -0.04 3.65 4.11 2roxA1 LYS 126 H -0.01 -0.08 -0.38 -0.55 8.42 7.40 2roxA1 LYS 126 HA -0.00 0.03 0.14 -0.75 4.32 3.73 2roxA1 LYS 126 HB2 -0.00 0.10 0.20 -0.04 1.87 2.12 2roxA1 LYS 126 HB3 0.00 0.05 0.21 -0.04 1.79 2.02 2roxA1 LYS 126 HG2 0.00 -0.01 0.22 -0.04 1.46 1.63 2roxA1 LYS 126 HG3 -0.00 -0.03 0.09 -0.04 1.46 1.48 2roxA1 LYS 126 HD2 -0.00 -0.00 0.05 -0.04 1.69 1.69 2roxA1 LYS 126 HD3 0.00 0.01 0.05 -0.04 1.68 1.71 2roxA1 LYS 126 HE2 0.00 -0.01 0.04 -0.04 2.99 2.98 2roxA1 LYS 126 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 2roxA1 GLU 127 H 0.00 -0.04 -0.01 -0.55 8.60 8.01 2roxA1 GLU 127 HA 0.01 0.20 0.57 -0.75 4.29 4.31 2roxA1 GLU 127 HB2 0.01 -0.01 -0.25 -0.04 2.09 1.80 2roxA1 GLU 127 HB3 0.02 0.04 0.03 -0.04 1.99 2.04 2roxA1 GLU 127 HG2 0.01 -0.00 0.06 -0.04 2.34 2.37 2roxA1 GLU 127 HG3 0.01 0.03 0.00 -0.04 2.34 2.35