============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 27 0.900 19.221 -8.186 4.535 -99.200 -91.000 HIS 35 0.900 1.818 -9.485 9.863 -99.200 -91.000 PHE 41 1.000 14.162 -4.142 13.170 -99.200 -91.000 HIS 55 0.900 20.170 5.617 0.174 -99.200 -91.000 HIS 57 0.900 15.193 5.307 1.498 -99.200 -91.000 PHE 61 1.000 8.099 6.069 8.018 -99.200 -91.000 TYR 64 0.840 20.322 5.418 8.344 -99.200 -91.000 TYR 65 0.840 18.842 3.920 19.110 -99.200 -91.000 PHE 73 1.000 20.624 11.122 8.627 -99.200 -91.000 HIS 74 0.900 23.771 15.509 2.675 -99.200 -91.000 PHE 89 1.000 10.990 10.301 9.963 -99.200 -91.000 HIS 96 0.900 18.784 7.833 4.310 -99.200 -91.000 PHE 108 1.000 23.697 2.809 10.032 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o4tA1 MET 7 HA -0.01 -0.07 0.17 -0.75 4.52 3.85 1o4tA1 MET 7 HB2 -0.01 0.03 0.00 -0.04 2.15 2.13 1o4tA1 MET 7 HB3 -0.01 -0.02 0.04 -0.04 2.03 2.00 1o4tA1 MET 7 HG2 -0.02 -0.01 -0.02 -0.04 2.63 2.54 1o4tA1 MET 7 HG3 -0.02 -0.02 -0.29 -0.04 2.56 2.19 1o4tA1 MET 7 HE3 -0.02 -0.00 0.01 -0.04 2.10 2.05 1o4tA1 VAL 8 H -0.01 0.18 0.12 -0.55 8.24 7.98 1o4tA1 VAL 8 HA -0.01 0.16 0.71 -0.75 4.13 4.24 1o4tA1 VAL 8 HB -0.00 -0.03 0.07 -0.04 2.12 2.12 1o4tA1 VAL 8 HG13 0.00 -0.02 -0.16 -0.04 0.97 0.75 1o4tA1 VAL 8 HG23 -0.01 0.01 -0.12 -0.04 0.95 0.79 1o4tA1 VAL 9 H -0.00 0.24 0.04 -0.55 8.24 7.97 1o4tA1 VAL 9 HA 0.01 0.17 0.82 -0.75 4.13 4.37 1o4tA1 VAL 9 HB 0.01 -0.04 0.10 -0.04 2.12 2.15 1o4tA1 VAL 9 HG13 0.03 0.02 -0.18 -0.04 0.97 0.79 1o4tA1 VAL 9 HG23 -0.00 0.05 -0.13 -0.04 0.95 0.83 1o4tA1 ARG 10 H 0.01 0.23 -0.02 -0.55 8.46 8.12 1o4tA1 ARG 10 HA 0.01 0.11 0.73 -0.75 4.34 4.44 1o4tA1 ARG 10 HB2 0.01 0.00 0.03 -0.04 1.90 1.90 1o4tA1 ARG 10 HB3 0.01 0.00 0.13 -0.04 1.80 1.89 1o4tA1 ARG 10 HG2 0.01 -0.08 -0.13 -0.04 1.67 1.42 1o4tA1 ARG 10 HG3 0.01 -0.04 -0.01 -0.04 1.67 1.58 1o4tA1 ARG 10 HD2 0.00 0.04 -0.03 -0.04 3.22 3.20 1o4tA1 ARG 10 HD3 0.01 0.01 -0.04 -0.04 3.22 3.16 1o4tA1 SER 11 H 0.02 0.27 0.13 -0.55 8.46 8.33 1o4tA1 SER 11 HA 0.03 0.10 0.24 -0.75 4.49 4.10 1o4tA1 SER 11 HB2 0.02 -0.04 0.13 -0.04 3.95 4.02 1o4tA1 SER 11 HB3 0.01 0.05 -0.12 -0.04 3.93 3.83 1o4tA1 SER 12 H 0.01 0.04 -0.25 -0.55 8.46 7.72 1o4tA1 SER 12 HA 0.00 0.05 0.27 -0.75 4.49 4.06 1o4tA1 SER 12 HB2 0.01 0.04 -0.08 -0.04 3.95 3.87 1o4tA1 SER 12 HB3 0.00 0.03 0.06 -0.04 3.93 3.98 1o4tA1 GLU 13 H 0.01 0.62 -0.77 -0.55 8.60 7.91 1o4tA1 GLU 13 HA 0.00 0.16 0.78 -0.75 4.29 4.48 1o4tA1 GLU 13 HB2 0.01 0.03 0.09 -0.04 2.09 2.18 1o4tA1 GLU 13 HB3 0.01 -0.03 0.16 -0.04 1.99 2.08 1o4tA1 GLU 13 HG2 0.00 0.07 -0.17 -0.04 2.34 2.20 1o4tA1 GLU 13 HG3 0.01 -0.16 -0.32 -0.04 2.34 1.82 1o4tA1 ILE 14 H 0.01 0.66 -0.04 -0.55 8.25 8.33 1o4tA1 ILE 14 HA 0.02 0.09 0.86 -0.75 4.18 4.40 1o4tA1 ILE 14 HB 0.02 0.02 0.06 -0.04 1.89 1.96 1o4tA1 ILE 14 HG12 0.02 0.00 -0.32 -0.04 1.49 1.15 1o4tA1 ILE 14 HG13 0.04 -0.08 -0.15 -0.04 1.21 0.97 1o4tA1 ILE 14 HG23 0.04 0.01 -0.23 -0.04 0.93 0.71 1o4tA1 ILE 14 HD13 0.03 0.04 -0.01 -0.04 0.88 0.90 1o4tA1 THR 15 H 0.02 0.11 0.09 -0.55 8.28 7.95 1o4tA1 THR 15 HA 0.01 0.14 0.57 -0.75 4.39 4.35 1o4tA1 THR 15 HB 0.01 -0.05 0.15 -0.04 4.32 4.39 1o4tA1 THR 15 HG23 0.01 0.04 -0.01 -0.04 1.22 1.22 1o4tA1 PRO 16 HA 0.01 0.10 0.41 -0.51 4.44 4.45 1o4tA1 PRO 16 HB2 -0.02 -0.03 -0.13 -0.04 2.28 2.05 1o4tA1 PRO 16 HB3 -0.04 -0.05 -0.22 -0.04 2.02 1.68 1o4tA1 PRO 16 HG2 -0.02 -0.01 0.01 -0.04 2.03 1.97 1o4tA1 PRO 16 HG3 -0.02 0.12 0.00 -0.04 2.03 2.09 1o4tA1 PRO 16 HD2 -0.00 0.04 0.17 -0.04 3.68 3.84 1o4tA1 PRO 16 HD3 -0.00 0.25 0.34 -0.04 3.65 4.20 1o4tA1 GLU 17 H 0.03 0.73 0.38 -0.55 8.60 9.19 1o4tA1 GLU 17 HA 0.02 0.18 1.00 -0.75 4.29 4.73 1o4tA1 GLU 17 HB2 0.04 0.03 0.07 -0.04 2.09 2.19 1o4tA1 GLU 17 HB3 0.08 0.02 0.13 -0.04 1.99 2.18 1o4tA1 GLU 17 HG2 0.11 0.11 0.19 -0.04 2.34 2.71 1o4tA1 GLU 17 HG3 0.04 -0.07 -0.09 -0.04 2.34 2.18 1o4tA1 ARG 18 H 0.00 0.17 0.12 -0.55 8.46 8.21 1o4tA1 ARG 18 HA -0.02 0.29 0.86 -0.75 4.34 4.72 1o4tA1 ARG 18 HB2 -0.01 0.01 0.03 -0.04 1.90 1.89 1o4tA1 ARG 18 HB3 -0.00 -0.03 0.15 -0.04 1.80 1.88 1o4tA1 ARG 18 HG2 -0.01 -0.01 -0.27 -0.04 1.67 1.34 1o4tA1 ARG 18 HG3 -0.01 0.03 -0.07 -0.04 1.67 1.58 1o4tA1 ARG 18 HD2 -0.01 -0.01 -0.07 -0.04 3.22 3.09 1o4tA1 ARG 18 HD3 -0.00 0.01 -0.03 -0.04 3.22 3.15 1o4tA1 ILE 19 H -0.02 0.75 0.35 -0.55 8.25 8.78 1o4tA1 ILE 19 HA -0.00 0.15 0.88 -0.75 4.18 4.45 1o4tA1 ILE 19 HB -0.02 -0.05 0.03 -0.04 1.89 1.81 1o4tA1 ILE 19 HG12 0.01 0.03 -0.15 -0.04 1.49 1.34 1o4tA1 ILE 19 HG13 -0.00 0.00 -0.57 -0.04 1.21 0.60 1o4tA1 ILE 19 HG23 -0.01 -0.00 -0.17 -0.04 0.93 0.71 1o4tA1 ILE 19 HD13 -0.01 -0.02 -0.11 -0.04 0.88 0.71 1o4tA1 SER 20 H -0.00 0.19 0.13 -0.55 8.46 8.23 1o4tA1 SER 20 HA -0.00 0.19 0.92 -0.75 4.49 4.85 1o4tA1 SER 20 HB2 -0.00 0.04 0.01 -0.04 3.95 3.96 1o4tA1 SER 20 HB3 -0.00 -0.02 -0.01 -0.04 3.93 3.86 1o4tA1 ASN 21 H -0.00 0.70 0.16 -0.55 8.53 8.84 1o4tA1 ASN 21 HA 0.00 0.30 0.12 -0.75 4.76 4.43 1o4tA1 ASN 21 HB2 -0.00 0.03 -0.05 -0.04 2.88 2.82 1o4tA1 ASN 21 HB3 -0.00 0.01 0.07 -0.04 2.79 2.83 1o4tA1 ASN 21 HD21 -0.00 -0.15 0.07 -0.04 7.03 6.91 1o4tA1 ASN 21 HD22 0.00 0.56 0.20 -0.04 7.74 8.46 1o4tA1 MET 22 H -0.00 0.21 -0.18 -0.55 8.47 7.95 1o4tA1 MET 22 HA -0.02 0.06 0.20 -0.75 4.52 4.01 1o4tA1 MET 22 HB2 -0.01 0.05 -0.05 -0.04 2.15 2.10 1o4tA1 MET 22 HB3 -0.00 0.02 0.11 -0.04 2.03 2.11 1o4tA1 MET 22 HG2 -0.05 0.02 -0.22 -0.04 2.63 2.34 1o4tA1 MET 22 HG3 -0.03 -0.00 -0.04 -0.04 2.56 2.45 1o4tA1 MET 22 HE3 -0.02 0.00 -0.11 -0.04 2.10 1.93 1o4tA1 ARG 23 H -0.04 0.14 0.19 -0.55 8.46 8.20 1o4tA1 ARG 23 HA -0.04 0.03 0.31 -0.75 4.34 3.89 1o4tA1 ARG 23 HB2 -0.03 0.02 0.03 -0.04 1.90 1.87 1o4tA1 ARG 23 HB3 -0.03 0.12 0.01 -0.04 1.80 1.85 1o4tA1 ARG 23 HG2 -0.22 -0.09 -0.23 -0.04 1.67 1.09 1o4tA1 ARG 23 HG3 -0.87 0.06 -0.10 -0.04 1.67 0.72 1o4tA1 ARG 23 HD2 -0.09 -0.02 0.10 -0.04 3.22 3.17 1o4tA1 ARG 23 HD3 -0.14 -0.02 -0.03 -0.04 3.22 2.98 1o4tA1 GLY 24 H -0.01 0.46 -0.14 -0.55 8.43 8.20 1o4tA1 GLY 24 HA2 0.00 0.03 0.28 -0.51 4.01 3.81 1o4tA1 GLY 24 HA3 0.01 0.05 0.55 -0.51 4.01 4.11 1o4tA1 GLY 25 H 0.01 0.29 -0.70 -0.55 8.43 7.48 1o4tA1 GLY 25 HA2 0.01 0.06 0.33 -0.51 4.01 3.90 1o4tA1 GLY 25 HA3 0.02 0.13 0.03 -0.51 4.01 3.68 1o4tA1 LYS 26 H 0.01 0.07 0.14 -0.55 8.42 8.08 1o4tA1 LYS 26 HA 0.00 0.13 0.71 -0.75 4.32 4.41 1o4tA1 LYS 26 HB2 0.01 0.08 0.15 -0.04 1.87 2.07 1o4tA1 LYS 26 HB3 0.00 0.01 0.10 -0.04 1.79 1.86 1o4tA1 LYS 26 HG2 0.00 0.04 -0.09 -0.04 1.46 1.37 1o4tA1 LYS 26 HG3 0.00 -0.08 -0.01 -0.04 1.46 1.34 1o4tA1 LYS 26 HD2 0.00 0.02 0.01 -0.04 1.69 1.68 1o4tA1 LYS 26 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.58 1o4tA1 LYS 26 HE2 0.00 -0.08 -0.08 -0.04 2.99 2.79 1o4tA1 LYS 26 HE3 0.01 0.25 -0.03 -0.04 2.99 3.17 1o4tA1 GLY 27 H 0.00 0.10 0.19 -0.55 8.43 8.18 1o4tA1 GLY 27 HA2 0.00 0.02 0.35 -0.51 4.01 3.87 1o4tA1 GLY 27 HA3 0.00 0.09 0.34 -0.51 4.01 3.93 1o4tA1 GLU 28 H -0.00 0.20 0.24 -0.55 8.60 8.49 1o4tA1 GLU 28 HA -0.01 0.17 0.95 -0.75 4.29 4.65 1o4tA1 GLU 28 HB2 -0.01 -0.02 0.08 -0.04 2.09 2.11 1o4tA1 GLU 28 HB3 -0.01 0.06 -0.09 -0.04 1.99 1.91 1o4tA1 GLU 28 HG2 -0.00 -0.00 -0.12 -0.04 2.34 2.17 1o4tA1 GLU 28 HG3 -0.00 -0.08 -0.11 -0.04 2.34 2.11 1o4tA1 VAL 29 H -0.01 0.67 0.43 -0.55 8.24 8.78 1o4tA1 VAL 29 HA -0.03 0.24 0.87 -0.75 4.13 4.45 1o4tA1 VAL 29 HB -0.01 0.01 0.08 -0.04 2.12 2.16 1o4tA1 VAL 29 HG13 -0.05 -0.03 -0.12 -0.04 0.97 0.73 1o4tA1 VAL 29 HG23 0.00 0.02 -0.18 -0.04 0.95 0.74 1o4tA1 GLU 30 H -0.07 0.57 0.38 -0.55 8.60 8.94 1o4tA1 GLU 30 HA -0.04 0.31 1.00 -0.75 4.29 4.80 1o4tA1 GLU 30 HB2 -0.07 -0.05 0.15 -0.04 2.09 2.08 1o4tA1 GLU 30 HB3 -0.05 -0.00 -0.08 -0.04 1.99 1.81 1o4tA1 GLU 30 HG2 -0.03 0.04 -0.12 -0.04 2.34 2.20 1o4tA1 GLU 30 HG3 -0.03 -0.00 -0.16 -0.04 2.34 2.11 1o4tA1 MET 31 H -0.06 0.71 0.28 -0.55 8.47 8.85 1o4tA1 MET 31 HA -0.18 0.26 1.00 -0.75 4.52 4.84 1o4tA1 MET 31 HB2 -0.13 -0.01 -0.10 -0.04 2.15 1.87 1o4tA1 MET 31 HB3 -0.11 0.00 0.14 -0.04 2.03 2.02 1o4tA1 MET 31 HG2 -0.54 -0.03 -0.38 -0.04 2.63 1.64 1o4tA1 MET 31 HG3 -0.26 0.01 -0.14 -0.04 2.56 2.12 1o4tA1 MET 31 HE3 -0.06 0.00 -0.11 -0.04 2.10 1.88 1o4tA1 ALA 32 H -0.15 0.77 0.26 -0.55 8.40 8.73 1o4tA1 ALA 32 HA 0.00 0.15 0.80 -0.75 4.34 4.54 1o4tA1 ALA 32 HB3 -0.03 0.01 0.02 -0.04 1.41 1.37 1o4tA1 HIS 33 H 0.20 0.22 0.06 -0.55 8.41 8.35 1o4tA1 HIS 33 HA 0.04 0.04 0.61 -0.75 4.63 4.57 1o4tA1 HIS 33 HB2 0.02 0.03 0.07 -0.04 3.26 3.34 1o4tA1 HIS 33 HB3 0.04 0.01 -0.03 -0.04 3.20 3.17 1o4tA1 HIS 33 HD2 -0.00 0.07 0.06 -0.04 6.97 7.06 1o4tA1 HIS 33 HE1 0.01 0.01 -0.04 -0.04 7.75 7.69 1o4tA1 LEU 34 H 0.18 0.60 0.46 -0.55 8.37 9.07 1o4tA1 LEU 34 HA 0.10 0.14 0.62 -0.75 4.35 4.45 1o4tA1 LEU 34 HB2 0.47 0.07 0.07 -0.04 1.64 2.20 1o4tA1 LEU 34 HB3 0.18 -0.03 -0.00 -0.04 1.64 1.75 1o4tA1 LEU 34 HG 0.09 0.08 0.07 -0.04 1.64 1.83 1o4tA1 LEU 34 HD13 0.15 -0.02 -0.11 -0.04 0.93 0.91 1o4tA1 LEU 34 HD23 0.06 0.00 -0.27 -0.04 0.89 0.64 1o4tA1 LEU 35 H 0.20 0.28 0.23 -0.55 8.37 8.53 1o4tA1 LEU 35 HA 0.02 0.14 0.71 -0.75 4.35 4.47 1o4tA1 LEU 35 HB2 -0.03 -0.05 0.01 -0.04 1.64 1.53 1o4tA1 LEU 35 HB3 -0.04 0.05 -0.04 -0.04 1.64 1.56 1o4tA1 LEU 35 HG -0.13 -0.06 -0.49 -0.04 1.64 0.92 1o4tA1 LEU 35 HD13 -0.51 0.00 -0.09 -0.04 0.93 0.29 1o4tA1 LEU 35 HD23 -0.07 0.04 -0.00 -0.04 0.89 0.81 1o4tA1 SER 36 H 0.01 0.14 0.09 -0.55 8.46 8.15 1o4tA1 SER 36 HA 0.05 0.18 0.56 -0.75 4.49 4.52 1o4tA1 SER 36 HB2 -0.00 -0.01 0.16 -0.04 3.95 4.05 1o4tA1 SER 36 HB3 -0.00 0.13 0.09 -0.04 3.93 4.11 1o4tA1 LYS 37 H 0.03 0.19 0.17 -0.55 8.42 8.25 1o4tA1 LYS 37 HA 0.04 0.28 0.47 -0.75 4.32 4.35 1o4tA1 LYS 37 HB2 0.04 0.10 0.24 -0.04 1.87 2.20 1o4tA1 LYS 37 HB3 0.02 -0.07 0.20 -0.04 1.79 1.90 1o4tA1 LYS 37 HG2 0.01 -0.07 -0.24 -0.04 1.46 1.12 1o4tA1 LYS 37 HG3 0.03 0.13 -0.01 -0.04 1.46 1.57 1o4tA1 LYS 37 HD2 0.03 -0.00 -0.00 -0.04 1.69 1.67 1o4tA1 LYS 37 HD3 0.02 -0.02 0.02 -0.04 1.68 1.66 1o4tA1 LYS 37 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 1o4tA1 LYS 37 HE3 0.02 0.07 -0.04 -0.04 2.99 3.00 1o4tA1 GLU 38 H -0.01 0.08 -0.03 -0.55 8.60 8.09 1o4tA1 GLU 38 HA -0.04 0.11 0.49 -0.75 4.29 4.09 1o4tA1 GLU 38 HB2 -0.03 -0.07 0.07 -0.04 2.09 2.02 1o4tA1 GLU 38 HB3 -0.06 0.09 -0.05 -0.04 1.99 1.93 1o4tA1 GLU 38 HG2 -0.02 0.03 0.03 -0.04 2.34 2.34 1o4tA1 GLU 38 HG3 -0.02 -0.02 0.05 -0.04 2.34 2.31 1o4tA1 ALA 39 H -0.03 -0.01 -0.26 -0.55 8.40 7.54 1o4tA1 ALA 39 HA -0.09 0.08 0.45 -0.75 4.34 4.02 1o4tA1 ALA 39 HB3 -0.03 0.07 0.06 -0.04 1.41 1.47 1o4tA1 MET 40 H 0.00 0.23 -0.55 -0.55 8.47 7.61 1o4tA1 MET 40 HA 0.12 0.15 0.46 -0.75 4.52 4.49 1o4tA1 MET 40 HB2 0.04 0.08 0.15 -0.04 2.15 2.39 1o4tA1 MET 40 HB3 0.05 -0.09 0.17 -0.04 2.03 2.12 1o4tA1 MET 40 HG2 -0.02 0.02 -0.12 -0.04 2.63 2.47 1o4tA1 MET 40 HG3 -0.00 0.07 -0.16 -0.04 2.56 2.42 1o4tA1 MET 40 HE3 0.11 0.03 -0.53 -0.04 2.10 1.67 1o4tA1 HIS 41 H -0.09 0.43 -0.76 -0.55 8.41 7.45 1o4tA1 HIS 41 HA -0.00 0.06 0.31 -0.75 4.63 4.25 1o4tA1 HIS 41 HB2 0.00 0.06 -0.04 -0.04 3.26 3.24 1o4tA1 HIS 41 HB3 0.00 -0.03 0.19 -0.04 3.20 3.32 1o4tA1 HIS 41 HD2 -0.01 0.02 -0.04 -0.04 6.97 6.90 1o4tA1 HIS 41 HE1 -0.01 -0.04 0.02 -0.04 7.75 7.68 1o4tA1 ASN 42 H 0.03 0.63 -0.20 -0.55 8.53 8.44 1o4tA1 ASN 42 HA 0.03 -0.03 0.17 -0.75 4.76 4.17 1o4tA1 ASN 42 HB2 0.04 0.18 -0.09 -0.04 2.88 2.96 1o4tA1 ASN 42 HB3 0.02 -0.04 0.12 -0.04 2.79 2.85 1o4tA1 ASN 42 HD21 -0.01 -0.04 -0.08 -0.04 7.03 6.86 1o4tA1 ASN 42 HD22 0.02 0.08 -0.18 -0.04 7.74 7.62 1o4tA1 LYS 43 H 0.07 0.52 -0.36 -0.55 8.42 8.10 1o4tA1 LYS 43 HA 0.03 0.11 0.72 -0.75 4.32 4.43 1o4tA1 LYS 43 HB2 0.04 0.14 0.10 -0.04 1.87 2.12 1o4tA1 LYS 43 HB3 0.03 -0.09 0.08 -0.04 1.79 1.77 1o4tA1 LYS 43 HG2 0.07 0.25 -0.04 -0.04 1.46 1.70 1o4tA1 LYS 43 HG3 0.02 -0.06 0.02 -0.04 1.46 1.39 1o4tA1 LYS 43 HD2 0.03 -0.06 0.05 -0.04 1.69 1.67 1o4tA1 LYS 43 HD3 0.03 0.04 -0.02 -0.04 1.68 1.69 1o4tA1 LYS 43 HE2 0.03 0.07 0.01 -0.04 2.99 3.06 1o4tA1 LYS 43 HE3 0.01 -0.05 0.01 -0.04 2.99 2.92 1o4tA1 ALA 44 H 0.04 0.24 0.09 -0.55 8.40 8.21 1o4tA1 ALA 44 HA -0.02 0.08 0.92 -0.75 4.34 4.57 1o4tA1 ALA 44 HB3 0.05 0.02 0.05 -0.04 1.41 1.49 1o4tA1 ARG 45 H 0.01 0.40 0.20 -0.55 8.46 8.52 1o4tA1 ARG 45 HA 0.04 0.16 1.04 -0.75 4.34 4.82 1o4tA1 ARG 45 HB2 0.04 -0.02 0.10 -0.04 1.90 1.98 1o4tA1 ARG 45 HB3 0.03 0.03 -0.09 -0.04 1.80 1.73 1o4tA1 ARG 45 HG2 0.03 -0.01 -0.08 -0.04 1.67 1.57 1o4tA1 ARG 45 HG3 0.06 -0.00 -0.27 -0.04 1.67 1.42 1o4tA1 ARG 45 HD2 0.05 -0.01 -0.05 -0.04 3.22 3.17 1o4tA1 ARG 45 HD3 0.04 0.03 -0.07 -0.04 3.22 3.18 1o4tA1 LEU 46 H 0.07 0.25 0.17 -0.55 8.37 8.31 1o4tA1 LEU 46 HA 0.13 0.15 0.69 -0.75 4.35 4.56 1o4tA1 LEU 46 HB2 0.09 0.07 -0.17 -0.04 1.64 1.59 1o4tA1 LEU 46 HB3 0.07 -0.13 0.03 -0.04 1.64 1.56 1o4tA1 LEU 46 HG 0.03 0.07 -0.25 -0.04 1.64 1.44 1o4tA1 LEU 46 HD13 0.05 -0.00 -0.04 -0.04 0.93 0.90 1o4tA1 LEU 46 HD23 0.08 -0.01 -0.19 -0.04 0.89 0.72 1o4tA1 PHE 47 H 0.19 0.23 0.04 -0.55 8.34 8.24 1o4tA1 PHE 47 HA 0.04 0.27 0.78 -0.75 4.62 4.95 1o4tA1 PHE 47 HB2 0.03 0.04 -0.08 -0.04 3.15 3.11 1o4tA1 PHE 47 HB3 0.03 -0.10 0.21 -0.04 3.06 3.16 1o4tA1 PHE 47 HD2 0.02 -0.06 -0.06 -0.04 7.28 7.14 1o4tA1 PHE 47 HE2 0.02 0.00 -0.08 -0.04 7.38 7.28 1o4tA1 PHE 47 HZ 0.01 0.01 -0.06 -0.04 7.32 7.23 1o4tA1 ALA 48 H -0.24 0.66 0.34 -0.55 8.40 8.62 1o4tA1 ALA 48 HA -0.05 0.22 1.18 -0.75 4.34 4.94 1o4tA1 ALA 48 HB3 -0.19 -0.02 -0.13 -0.04 1.41 1.04 1o4tA1 ARG 49 H -0.12 0.62 0.36 -0.55 8.46 8.76 1o4tA1 ARG 49 HA -0.21 0.22 1.03 -0.75 4.34 4.63 1o4tA1 ARG 49 HB2 -0.06 -0.03 0.06 -0.04 1.90 1.83 1o4tA1 ARG 49 HB3 -0.09 -0.02 0.15 -0.04 1.80 1.80 1o4tA1 ARG 49 HG2 -0.14 0.09 -0.17 -0.04 1.67 1.41 1o4tA1 ARG 49 HG3 -0.09 -0.02 -0.06 -0.04 1.67 1.46 1o4tA1 ARG 49 HD2 -0.02 -0.04 -0.06 -0.04 3.22 3.06 1o4tA1 ARG 49 HD3 -0.04 0.02 -0.10 -0.04 3.22 3.05 1o4tA1 MET 50 H -0.54 0.82 0.42 -0.55 8.47 8.63 1o4tA1 MET 50 HA -0.33 0.33 1.01 -0.75 4.52 4.78 1o4tA1 MET 50 HB2 -1.92 -0.07 0.05 -0.04 2.15 0.18 1o4tA1 MET 50 HB3 -0.64 0.02 -0.04 -0.04 2.03 1.33 1o4tA1 MET 50 HG2 -0.52 -0.00 -0.18 -0.04 2.63 1.88 1o4tA1 MET 50 HG3 -0.56 -0.01 -0.14 -0.04 2.56 1.80 1o4tA1 MET 50 HE3 -0.14 0.02 -0.13 -0.04 2.10 1.81 1o4tA1 LYS 51 H -0.20 0.61 0.35 -0.55 8.42 8.63 1o4tA1 LYS 51 HA -0.13 0.19 0.83 -0.75 4.32 4.47 1o4tA1 LYS 51 HB2 -0.09 0.01 -0.07 -0.04 1.87 1.67 1o4tA1 LYS 51 HB3 -0.08 -0.05 0.17 -0.04 1.79 1.79 1o4tA1 LYS 51 HG2 -0.04 -0.00 -0.29 -0.04 1.46 1.09 1o4tA1 LYS 51 HG3 -0.04 -0.00 -0.14 -0.04 1.46 1.24 1o4tA1 LYS 51 HD2 -0.03 -0.02 -0.09 -0.04 1.69 1.51 1o4tA1 LYS 51 HD3 -0.04 0.01 -0.08 -0.04 1.68 1.53 1o4tA1 LYS 51 HE2 -0.03 -0.01 -0.07 -0.04 2.99 2.83 1o4tA1 LYS 51 HE3 -0.02 -0.01 -0.10 -0.04 2.99 2.82 1o4tA1 LEU 52 H -0.02 0.77 0.21 -0.55 8.37 8.79 1o4tA1 LEU 52 HA -0.01 0.18 0.90 -0.75 4.35 4.67 1o4tA1 LEU 52 HB2 0.10 0.03 0.13 -0.04 1.64 1.86 1o4tA1 LEU 52 HB3 0.05 0.07 -0.00 -0.04 1.64 1.71 1o4tA1 LEU 52 HG 0.04 0.05 -0.20 -0.04 1.64 1.49 1o4tA1 LEU 52 HD13 0.03 0.01 -0.36 -0.04 0.93 0.57 1o4tA1 LEU 52 HD23 0.14 -0.02 -0.19 -0.04 0.89 0.78 1o4tA1 PRO 53 HA -0.00 0.01 0.47 -0.51 4.44 4.41 1o4tA1 PRO 53 HB2 -0.00 0.07 -0.04 -0.04 2.28 2.27 1o4tA1 PRO 53 HB3 -0.00 0.01 0.09 -0.04 2.02 2.07 1o4tA1 PRO 53 HG2 -0.01 0.13 0.12 -0.04 2.03 2.23 1o4tA1 PRO 53 HG3 -0.01 -0.03 0.02 -0.04 2.03 1.97 1o4tA1 PRO 53 HD2 -0.01 0.24 0.35 -0.04 3.68 4.22 1o4tA1 PRO 53 HD3 -0.02 0.19 0.13 -0.04 3.65 3.90 1o4tA1 PRO 54 HA 0.01 0.08 0.50 -0.51 4.44 4.52 1o4tA1 PRO 54 HB2 0.00 -0.03 0.08 -0.04 2.28 2.29 1o4tA1 PRO 54 HB3 0.01 0.20 0.15 -0.04 2.02 2.34 1o4tA1 PRO 54 HG2 0.00 0.08 -0.12 -0.04 2.03 1.95 1o4tA1 PRO 54 HG3 0.01 -0.00 -0.42 -0.04 2.03 1.57 1o4tA1 PRO 54 HD2 0.00 0.09 0.12 -0.04 3.68 3.84 1o4tA1 PRO 54 HD3 0.00 0.02 -0.07 -0.04 3.65 3.56 1o4tA1 GLY 55 H 0.01 0.42 0.31 -0.55 8.43 8.62 1o4tA1 GLY 55 HA2 0.01 0.00 0.38 -0.51 4.01 3.89 1o4tA1 GLY 55 HA3 0.01 0.07 0.59 -0.51 4.01 4.16 1o4tA1 SER 56 H 0.01 0.48 -0.10 -0.55 8.46 8.31 1o4tA1 SER 56 HA 0.01 0.12 0.48 -0.75 4.49 4.35 1o4tA1 SER 56 HB2 0.01 0.08 0.02 -0.04 3.95 4.02 1o4tA1 SER 56 HB3 0.01 -0.06 -0.03 -0.04 3.93 3.80 1o4tA1 SER 57 H 0.02 0.60 0.32 -0.55 8.46 8.85 1o4tA1 SER 57 HA 0.04 0.15 0.87 -0.75 4.49 4.81 1o4tA1 SER 57 HB2 0.03 0.16 0.01 -0.04 3.95 4.11 1o4tA1 SER 57 HB3 0.02 0.03 -0.17 -0.04 3.93 3.77 1o4tA1 VAL 58 H 0.07 0.50 0.30 -0.55 8.24 8.56 1o4tA1 VAL 58 HA 0.05 0.15 0.78 -0.75 4.13 4.36 1o4tA1 VAL 58 HB 0.14 -0.10 0.11 -0.04 2.12 2.23 1o4tA1 VAL 58 HG13 0.12 0.06 -0.19 -0.04 0.97 0.92 1o4tA1 VAL 58 HG23 0.12 -0.01 -0.08 -0.04 0.95 0.94 1o4tA1 GLY 59 H 0.04 0.54 0.05 -0.55 8.43 8.52 1o4tA1 GLY 59 HA2 0.04 -0.06 0.11 -0.51 4.01 3.59 1o4tA1 GLY 59 HA3 0.04 0.25 -0.09 -0.51 4.01 3.70 1o4tA1 LEU 60 H 0.02 0.04 0.08 -0.55 8.37 7.97 1o4tA1 LEU 60 HA 0.06 0.27 0.40 -0.75 4.35 4.33 1o4tA1 LEU 60 HB2 -0.09 -0.05 0.02 -0.04 1.64 1.48 1o4tA1 LEU 60 HB3 -0.02 -0.01 0.09 -0.04 1.64 1.66 1o4tA1 LEU 60 HG -0.02 0.00 -0.23 -0.04 1.64 1.36 1o4tA1 LEU 60 HD13 -0.06 -0.00 -0.27 -0.04 0.93 0.56 1o4tA1 LEU 60 HD23 -0.07 -0.01 -0.09 -0.04 0.89 0.68 1o4tA1 HIS 61 H -0.07 0.57 0.44 -0.55 8.41 8.81 1o4tA1 HIS 61 HA -0.01 0.07 0.45 -0.75 4.63 4.38 1o4tA1 HIS 61 HB2 -0.07 -0.05 0.10 -0.04 3.26 3.20 1o4tA1 HIS 61 HB3 0.01 0.12 -0.02 -0.04 3.20 3.26 1o4tA1 HIS 61 HD2 -0.40 0.05 -0.27 -0.04 6.97 6.31 1o4tA1 HIS 61 HE1 0.18 -0.08 -0.17 -0.04 7.75 7.64 1o4tA1 LYS 62 H -0.01 0.17 0.16 -0.55 8.42 8.18 1o4tA1 LYS 62 HA -0.14 0.18 0.69 -0.75 4.32 4.30 1o4tA1 LYS 62 HB2 -0.04 -0.03 -0.06 -0.04 1.87 1.70 1o4tA1 LYS 62 HB3 -0.04 -0.02 0.00 -0.04 1.79 1.69 1o4tA1 LYS 62 HG2 -0.03 -0.02 -0.42 -0.04 1.46 0.95 1o4tA1 LYS 62 HG3 -0.04 0.08 -0.30 -0.04 1.46 1.16 1o4tA1 LYS 62 HD2 -0.02 -0.02 -0.09 -0.04 1.69 1.52 1o4tA1 LYS 62 HD3 -0.02 -0.04 -0.11 -0.04 1.68 1.47 1o4tA1 LYS 62 HE2 -0.01 -0.06 -0.08 -0.04 2.99 2.80 1o4tA1 LYS 62 HE3 -0.01 0.21 -0.02 -0.04 2.99 3.12 1o4tA1 HIS 63 H -0.05 0.63 0.25 -0.55 8.41 8.69 1o4tA1 HIS 63 HA -0.00 0.11 0.79 -0.75 4.63 4.78 1o4tA1 HIS 63 HB2 -0.17 0.13 0.07 -0.04 3.26 3.25 1o4tA1 HIS 63 HB3 -0.06 -0.00 -0.16 -0.04 3.20 2.93 1o4tA1 HIS 63 HD2 -0.65 0.04 -0.16 -0.04 6.97 6.16 1o4tA1 HIS 63 HE1 0.19 -0.03 -0.16 -0.04 7.75 7.71 1o4tA1 GLU 64 H 0.05 0.32 0.11 -0.55 8.60 8.53 1o4tA1 GLU 64 HA 0.04 0.02 0.87 -0.75 4.29 4.46 1o4tA1 GLU 64 HB2 0.02 0.03 0.00 -0.04 2.09 2.10 1o4tA1 GLU 64 HB3 0.01 0.06 0.07 -0.04 1.99 2.09 1o4tA1 GLU 64 HG2 0.00 -0.05 -0.15 -0.04 2.34 2.11 1o4tA1 GLU 64 HG3 0.02 0.02 0.03 -0.04 2.34 2.37 1o4tA1 GLY 65 H 0.04 0.17 0.17 -0.55 8.43 8.27 1o4tA1 GLY 65 HA2 0.05 0.08 0.38 -0.51 4.01 4.00 1o4tA1 GLY 65 HA3 0.04 0.11 0.56 -0.51 4.01 4.22 1o4tA1 GLU 66 H 0.07 0.17 -0.16 -0.55 8.60 8.13 1o4tA1 GLU 66 HA 0.01 0.09 0.61 -0.75 4.29 4.25 1o4tA1 GLU 66 HB2 -0.09 0.05 -0.11 -0.04 2.09 1.91 1o4tA1 GLU 66 HB3 0.01 0.05 -0.22 -0.04 1.99 1.79 1o4tA1 GLU 66 HG2 0.11 -0.14 -0.34 -0.04 2.34 1.93 1o4tA1 GLU 66 HG3 0.04 0.02 -0.40 -0.04 2.34 1.95 1o4tA1 PHE 67 H -0.40 0.66 0.34 -0.55 8.34 8.40 1o4tA1 PHE 67 HA -0.25 0.18 0.63 -0.75 4.62 4.43 1o4tA1 PHE 67 HB2 -0.44 0.18 0.19 -0.04 3.15 3.05 1o4tA1 PHE 67 HB3 -0.11 -0.10 -0.01 -0.04 3.06 2.80 1o4tA1 PHE 67 HD2 0.01 0.01 -0.22 -0.04 7.28 7.03 1o4tA1 PHE 67 HE2 0.14 0.01 -0.11 -0.04 7.38 7.38 1o4tA1 PHE 67 HZ 0.10 0.01 -0.06 -0.04 7.32 7.33 1o4tA1 GLU 68 H -0.30 0.64 0.33 -0.55 8.60 8.72 1o4tA1 GLU 68 HA -0.15 0.36 1.17 -0.75 4.29 4.92 1o4tA1 GLU 68 HB2 -0.60 -0.04 -0.14 -0.04 2.09 1.26 1o4tA1 GLU 68 HB3 -0.28 -0.03 -0.03 -0.04 1.99 1.61 1o4tA1 GLU 68 HG2 0.06 0.02 -0.23 -0.04 2.34 2.16 1o4tA1 GLU 68 HG3 -0.01 0.07 -0.21 -0.04 2.34 2.15 1o4tA1 ILE 69 H 0.04 0.50 0.36 -0.55 8.25 8.61 1o4tA1 ILE 69 HA 0.06 0.31 1.08 -0.75 4.18 4.87 1o4tA1 ILE 69 HB 0.16 -0.06 0.13 -0.04 1.89 2.08 1o4tA1 ILE 69 HG12 0.54 0.02 -0.10 -0.04 1.49 1.91 1o4tA1 ILE 69 HG13 0.37 -0.08 -0.31 -0.04 1.21 1.14 1o4tA1 ILE 69 HG23 0.19 -0.01 -0.20 -0.04 0.93 0.87 1o4tA1 ILE 69 HD13 0.34 0.00 -0.07 -0.04 0.88 1.10 1o4tA1 TYR 70 H -0.05 0.76 0.35 -0.55 8.29 8.80 1o4tA1 TYR 70 HA 0.09 0.46 1.10 -0.75 4.56 5.46 1o4tA1 TYR 70 HB2 -0.31 -0.10 0.13 -0.04 3.06 2.73 1o4tA1 TYR 70 HB3 -0.22 -0.01 -0.09 -0.04 2.98 2.63 1o4tA1 TYR 70 HD2 -0.19 0.04 -0.14 -0.04 7.15 6.82 1o4tA1 TYR 70 HE2 0.06 -0.00 -0.21 -0.04 6.85 6.66 1o4tA1 TYR 71 H 0.26 0.49 0.22 -0.55 8.29 8.70 1o4tA1 TYR 71 HA 0.03 0.32 0.86 -0.75 4.56 5.02 1o4tA1 TYR 71 HB2 0.05 0.01 0.00 -0.04 3.06 3.08 1o4tA1 TYR 71 HB3 0.03 -0.10 0.14 -0.04 2.98 3.01 1o4tA1 TYR 71 HD2 0.03 -0.08 -0.22 -0.04 7.15 6.84 1o4tA1 TYR 71 HE2 0.02 0.02 -0.07 -0.04 6.85 6.78 1o4tA1 ILE 72 H -0.42 0.75 0.14 -0.55 8.25 8.17 1o4tA1 ILE 72 HA 0.03 0.06 0.55 -0.75 4.18 4.07 1o4tA1 ILE 72 HB -0.22 -0.04 0.01 -0.04 1.89 1.60 1o4tA1 ILE 72 HG12 -0.22 0.25 -0.07 -0.04 1.49 1.41 1o4tA1 ILE 72 HG13 -0.16 -0.07 -0.19 -0.04 1.21 0.76 1o4tA1 ILE 72 HG23 -0.05 -0.03 -0.45 -0.04 0.93 0.36 1o4tA1 ILE 72 HD13 -0.25 -0.02 -0.29 -0.04 0.88 0.28 1o4tA1 LEU 73 H 0.09 0.62 0.50 -0.55 8.37 9.03 1o4tA1 LEU 73 HA 0.14 0.12 0.70 -0.75 4.35 4.56 1o4tA1 LEU 73 HB2 0.06 0.01 -0.08 -0.04 1.64 1.59 1o4tA1 LEU 73 HB3 0.08 -0.01 -0.02 -0.04 1.64 1.64 1o4tA1 LEU 73 HG 0.17 0.03 0.00 -0.04 1.64 1.80 1o4tA1 LEU 73 HD13 0.02 -0.01 -0.14 -0.04 0.93 0.76 1o4tA1 LEU 73 HD23 0.19 0.00 -0.07 -0.04 0.89 0.97 1o4tA1 LEU 74 H 0.04 0.46 0.31 -0.55 8.37 8.63 1o4tA1 LEU 74 HA 0.02 0.13 0.82 -0.75 4.35 4.57 1o4tA1 LEU 74 HB2 0.02 -0.12 0.01 -0.04 1.64 1.50 1o4tA1 LEU 74 HB3 0.01 0.07 -0.01 -0.04 1.64 1.68 1o4tA1 LEU 74 HG 0.03 0.04 -0.40 -0.04 1.64 1.27 1o4tA1 LEU 74 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.81 1o4tA1 LEU 74 HD23 0.02 0.01 0.06 -0.04 0.89 0.94 1o4tA1 GLY 75 H 0.01 0.10 0.20 -0.55 8.43 8.19 1o4tA1 GLY 75 HA2 0.01 -0.00 0.35 -0.51 4.01 3.85 1o4tA1 GLY 75 HA3 0.01 0.24 0.54 -0.51 4.01 4.29 1o4tA1 GLU 76 H 0.01 0.24 0.22 -0.55 8.60 8.53 1o4tA1 GLU 76 HA -0.01 0.29 0.98 -0.75 4.29 4.80 1o4tA1 GLU 76 HB2 0.00 -0.13 0.04 -0.04 2.09 1.97 1o4tA1 GLU 76 HB3 0.00 0.07 0.02 -0.04 1.99 2.04 1o4tA1 GLU 76 HG2 -0.00 0.14 0.07 -0.04 2.34 2.50 1o4tA1 GLU 76 HG3 -0.00 -0.06 -0.31 -0.04 2.34 1.93 1o4tA1 GLY 77 H 0.00 0.64 0.37 -0.55 8.43 8.89 1o4tA1 GLY 77 HA2 0.01 -0.21 0.54 -0.51 4.01 3.85 1o4tA1 GLY 77 HA3 0.01 0.18 0.59 -0.51 4.01 4.27 1o4tA1 VAL 78 H 0.03 0.61 0.36 -0.55 8.24 8.69 1o4tA1 VAL 78 HA 0.06 0.24 1.01 -0.75 4.13 4.69 1o4tA1 VAL 78 HB 0.04 -0.04 0.09 -0.04 2.12 2.17 1o4tA1 VAL 78 HG13 0.05 0.01 -0.27 -0.04 0.97 0.72 1o4tA1 VAL 78 HG23 0.03 -0.01 -0.19 -0.04 0.95 0.74 1o4tA1 PHE 79 H 0.19 0.71 0.30 -0.55 8.34 8.98 1o4tA1 PHE 79 HA 0.01 0.17 0.96 -0.75 4.62 5.01 1o4tA1 PHE 79 HB2 -0.02 -0.07 0.02 -0.04 3.15 3.04 1o4tA1 PHE 79 HB3 -0.01 0.07 0.16 -0.04 3.06 3.24 1o4tA1 PHE 79 HD2 0.01 0.00 -0.04 -0.04 7.28 7.22 1o4tA1 PHE 79 HE2 -0.15 -0.00 -0.13 -0.04 7.38 7.05 1o4tA1 PHE 79 HZ -0.04 -0.01 -0.30 -0.04 7.32 6.93 1o4tA1 HIS 80 H -0.23 0.59 0.28 -0.55 8.41 8.51 1o4tA1 HIS 80 HA -0.23 0.44 1.11 -0.75 4.63 5.19 1o4tA1 HIS 80 HB2 -0.11 -0.02 -0.09 -0.04 3.26 3.00 1o4tA1 HIS 80 HB3 -0.17 -0.10 0.09 -0.04 3.20 2.97 1o4tA1 HIS 80 HD2 -0.12 -0.00 -0.33 -0.04 6.97 6.47 1o4tA1 HIS 80 HE1 -0.04 0.09 -0.30 -0.04 7.75 7.46 1o4tA1 ASP 81 H -0.54 0.65 0.28 -0.55 8.40 8.24 1o4tA1 ASP 81 HA -0.24 0.20 0.59 -0.75 4.63 4.43 1o4tA1 ASP 81 HB2 -0.68 0.11 0.01 -0.04 2.71 2.11 1o4tA1 ASP 81 HB3 -0.26 0.00 -0.05 -0.04 2.70 2.36 1o4tA1 ASN 82 H -0.11 0.24 0.23 -0.55 8.53 8.35 1o4tA1 ASN 82 HA -0.07 0.02 0.39 -0.75 4.76 4.35 1o4tA1 ASN 82 HB2 -0.05 -0.03 0.03 -0.04 2.88 2.79 1o4tA1 ASN 82 HB3 -0.07 0.14 0.06 -0.04 2.79 2.87 1o4tA1 ASN 82 HD21 -0.02 -0.01 0.06 -0.04 7.03 7.02 1o4tA1 ASN 82 HD22 -0.03 0.02 0.09 -0.04 7.74 7.78 1o4tA1 GLY 83 H -0.20 0.05 -0.26 -0.55 8.43 7.47 1o4tA1 GLY 83 HA2 0.04 -0.02 0.21 -0.51 4.01 3.73 1o4tA1 GLY 83 HA3 -0.04 0.09 0.34 -0.51 4.01 3.89 1o4tA1 LYS 84 H -0.51 0.30 -0.31 -0.55 8.42 7.35 1o4tA1 LYS 84 HA -0.12 0.14 0.94 -0.75 4.32 4.52 1o4tA1 ASP 85 H -0.04 0.16 0.15 -0.55 8.40 8.12 1o4tA1 ASP 85 HA -0.04 0.27 1.01 -0.75 4.63 5.12 1o4tA1 ASP 85 HB2 0.03 -0.01 0.09 -0.04 2.71 2.78 1o4tA1 ASP 85 HB3 0.04 -0.01 -0.12 -0.04 2.70 2.57 1o4tA1 VAL 86 H 0.04 0.65 0.28 -0.55 8.24 8.66 1o4tA1 VAL 86 HA 0.03 0.18 0.85 -0.75 4.13 4.43 1o4tA1 VAL 86 HB 0.16 -0.01 0.13 -0.04 2.12 2.36 1o4tA1 VAL 86 HG13 0.06 0.01 -0.11 -0.04 0.97 0.88 1o4tA1 VAL 86 HG23 0.03 -0.01 -0.21 -0.04 0.95 0.73 1o4tA1 PRO 87 HA 0.03 0.19 0.96 -0.51 4.44 5.12 1o4tA1 PRO 87 HB2 0.01 0.02 0.01 -0.04 2.28 2.27 1o4tA1 PRO 87 HB3 0.02 0.02 0.14 -0.04 2.02 2.16 1o4tA1 PRO 87 HG2 0.01 0.02 0.11 -0.04 2.03 2.14 1o4tA1 PRO 87 HG3 0.01 0.03 0.08 -0.04 2.03 2.12 1o4tA1 PRO 87 HD2 0.02 0.10 0.27 -0.04 3.68 4.03 1o4tA1 PRO 87 HD3 0.02 0.17 0.13 -0.04 3.65 3.93 1o4tA1 ILE 88 H 0.01 0.66 0.40 -0.55 8.25 8.78 1o4tA1 ILE 88 HA -0.02 0.19 0.86 -0.75 4.18 4.46 1o4tA1 ILE 88 HB -0.08 -0.00 -0.01 -0.04 1.89 1.75 1o4tA1 ILE 88 HG12 -0.01 0.00 -0.21 -0.04 1.49 1.23 1o4tA1 ILE 88 HG13 0.03 0.02 -0.26 -0.04 1.21 0.96 1o4tA1 ILE 88 HG23 -0.03 0.03 -0.25 -0.04 0.93 0.64 1o4tA1 ILE 88 HD13 -0.06 -0.03 -0.36 -0.04 0.88 0.39 1o4tA1 LYS 89 H -0.06 0.30 0.18 -0.55 8.42 8.29 1o4tA1 LYS 89 HA -0.03 0.24 0.64 -0.75 4.32 4.42 1o4tA1 LYS 89 HB2 -0.02 -0.01 0.13 -0.04 1.87 1.93 1o4tA1 LYS 89 HB3 -0.02 0.03 -0.05 -0.04 1.79 1.71 1o4tA1 LYS 89 HG2 -0.03 -0.08 -0.10 -0.04 1.46 1.21 1o4tA1 LYS 89 HG3 -0.04 0.19 -0.22 -0.04 1.46 1.35 1o4tA1 LYS 89 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.58 1o4tA1 LYS 89 HD3 -0.01 -0.02 -0.09 -0.04 1.68 1.52 1o4tA1 LYS 89 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.86 1o4tA1 LYS 89 HE3 -0.02 0.09 -0.04 -0.04 2.99 2.98 1o4tA1 ALA 90 H -0.03 0.28 0.06 -0.55 8.40 8.17 1o4tA1 ALA 90 HA -0.09 0.08 0.11 -0.75 4.34 3.69 1o4tA1 ALA 90 HB3 -0.01 -0.01 -0.02 -0.04 1.41 1.34 1o4tA1 GLY 91 H -0.31 0.74 0.32 -0.55 8.43 8.64 1o4tA1 GLY 91 HA2 -0.15 -0.02 0.38 -0.51 4.01 3.71 1o4tA1 GLY 91 HA3 -0.07 0.13 0.72 -0.51 4.01 4.28 1o4tA1 ASP 92 H -0.24 0.48 -0.02 -0.55 8.40 8.07 1o4tA1 ASP 92 HA -0.13 0.09 0.66 -0.75 4.63 4.49 1o4tA1 ASP 92 HB2 -0.16 -0.04 0.12 -0.04 2.71 2.59 1o4tA1 ASP 92 HB3 -0.13 0.04 -0.06 -0.04 2.70 2.51 1o4tA1 VAL 93 H -0.08 0.18 0.23 -0.55 8.24 8.03 1o4tA1 VAL 93 HA -0.04 0.32 1.05 -0.75 4.13 4.71 1o4tA1 VAL 93 HB 0.01 -0.04 0.17 -0.04 2.12 2.22 1o4tA1 VAL 93 HG13 0.09 -0.01 -0.17 -0.04 0.97 0.83 1o4tA1 VAL 93 HG23 0.18 0.01 -0.02 -0.04 0.95 1.08 1o4tA1 CYS 94 H -0.11 0.74 0.30 -0.55 8.50 8.89 1o4tA1 CYS 94 HA -0.32 0.15 0.88 -0.75 4.58 4.54 1o4tA1 CYS 94 HB2 -0.68 -0.11 0.11 -0.04 2.97 2.25 1o4tA1 CYS 94 HB3 -2.31 0.05 -0.05 -0.04 2.97 0.62 1o4tA1 PHE 95 H 0.08 0.23 0.11 -0.55 8.34 8.21 1o4tA1 PHE 95 HA -0.03 0.24 0.99 -0.75 4.62 5.07 1o4tA1 PHE 95 HB2 -0.02 -0.01 -0.05 -0.04 3.15 3.03 1o4tA1 PHE 95 HB3 -0.02 -0.01 0.12 -0.04 3.06 3.11 1o4tA1 PHE 95 HD2 0.00 -0.01 -0.11 -0.04 7.28 7.12 1o4tA1 PHE 95 HE2 -0.17 -0.02 -0.11 -0.04 7.38 7.03 1o4tA1 PHE 95 HZ -0.60 -0.02 -0.09 -0.04 7.32 6.58 1o4tA1 THR 96 H -0.46 0.89 0.36 -0.55 8.28 8.51 1o4tA1 THR 96 HA -0.18 0.13 0.97 -0.75 4.39 4.55 1o4tA1 THR 96 HB -0.43 -0.06 0.14 -0.04 4.32 3.93 1o4tA1 THR 96 HG23 -0.41 0.03 -0.18 -0.04 1.22 0.62 1o4tA1 ASP 97 H -0.19 0.12 0.13 -0.55 8.40 7.91 1o4tA1 ASP 97 HA -0.30 0.10 0.52 -0.75 4.63 4.20 1o4tA1 ASP 97 HB2 0.01 -0.01 0.06 -0.04 2.71 2.73 1o4tA1 ASP 97 HB3 -0.02 0.10 -0.00 -0.04 2.70 2.73 1o4tA1 SER 98 H 0.02 0.09 0.18 -0.55 8.46 8.20 1o4tA1 SER 98 HA 0.03 0.15 0.49 -0.75 4.49 4.41 1o4tA1 SER 98 HB2 0.09 0.14 0.11 -0.04 3.95 4.25 1o4tA1 SER 98 HB3 0.04 -0.01 0.16 -0.04 3.93 4.08 1o4tA1 GLY 99 H 0.01 0.75 0.50 -0.55 8.43 9.15 1o4tA1 GLY 99 HA2 -0.00 -0.04 0.47 -0.51 4.01 3.92 1o4tA1 GLY 99 HA3 -0.00 0.08 0.66 -0.51 4.01 4.23 1o4tA1 GLU 100 H -0.04 0.46 -0.28 -0.55 8.60 8.18 1o4tA1 GLU 100 HA -0.04 0.11 0.86 -0.75 4.29 4.46 1o4tA1 GLU 100 HB2 -0.11 0.04 0.05 -0.04 2.09 2.03 1o4tA1 GLU 100 HB3 -0.08 -0.07 0.15 -0.04 1.99 1.95 1o4tA1 GLU 100 HG2 -0.03 0.03 -0.02 -0.04 2.34 2.27 1o4tA1 GLU 100 HG3 -0.04 0.11 -0.12 -0.04 2.34 2.24 1o4tA1 SER 101 H -0.05 0.11 0.25 -0.55 8.46 8.22 1o4tA1 SER 101 HA -0.15 0.27 1.03 -0.75 4.49 4.88 1o4tA1 SER 101 HB2 -0.01 -0.08 0.01 -0.04 3.95 3.83 1o4tA1 SER 101 HB3 -0.05 0.04 -0.17 -0.04 3.93 3.71 1o4tA1 HIS 102 H -0.12 0.67 0.39 -0.55 8.41 8.81 1o4tA1 HIS 102 HA -0.11 0.18 0.76 -0.75 4.63 4.70 1o4tA1 HIS 102 HB2 -0.35 0.14 0.24 -0.04 3.26 3.25 1o4tA1 HIS 102 HB3 -0.18 -0.08 -0.07 -0.04 3.20 2.82 1o4tA1 HIS 102 HD2 -0.69 0.05 -0.01 -0.04 6.97 6.27 1o4tA1 HIS 102 HE1 -0.33 -0.05 -0.20 -0.04 7.75 7.12 1o4tA1 SER 103 H -0.10 0.53 0.39 -0.55 8.46 8.72 1o4tA1 SER 103 HA 0.08 0.25 0.39 -0.75 4.49 4.45 1o4tA1 SER 103 HB2 0.02 0.21 0.05 -0.04 3.95 4.19 1o4tA1 SER 103 HB3 0.00 -0.03 -0.29 -0.04 3.93 3.56 1o4tA1 ILE 104 H 0.07 0.57 0.27 -0.55 8.25 8.61 1o4tA1 ILE 104 HA 0.09 0.26 0.84 -0.75 4.18 4.62 1o4tA1 ILE 104 HB 0.25 0.06 -0.14 -0.04 1.89 2.03 1o4tA1 ILE 104 HG12 -0.10 -0.03 -0.30 -0.04 1.49 1.02 1o4tA1 ILE 104 HG13 0.02 0.08 -0.11 -0.04 1.21 1.16 1o4tA1 ILE 104 HG23 -0.11 -0.02 -0.09 -0.04 0.93 0.66 1o4tA1 ILE 104 HD13 -0.63 -0.01 -0.21 -0.04 0.88 -0.02 1o4tA1 GLU 105 H 0.04 0.62 0.34 -0.55 8.60 9.05 1o4tA1 GLU 105 HA 0.03 0.23 1.14 -0.75 4.29 4.95 1o4tA1 GLU 105 HB2 0.02 -0.02 -0.11 -0.04 2.09 1.94 1o4tA1 GLU 105 HB3 0.02 -0.07 0.05 -0.04 1.99 1.95 1o4tA1 GLU 105 HG2 0.02 0.01 -0.39 -0.04 2.34 1.93 1o4tA1 GLU 105 HG3 0.02 0.13 -0.15 -0.04 2.34 2.29 1o4tA1 ASN 106 H 0.03 0.75 0.28 -0.55 8.53 9.05 1o4tA1 ASN 106 HA 0.02 0.13 1.00 -0.75 4.76 5.16 1o4tA1 ASN 106 HB2 0.04 -0.02 0.12 -0.04 2.88 2.98 1o4tA1 ASN 106 HB3 0.02 0.04 0.24 -0.04 2.79 3.06 1o4tA1 ASN 106 HD21 0.01 0.45 -0.01 -0.04 7.03 7.44 1o4tA1 ASN 106 HD22 0.02 0.41 -0.32 -0.04 7.74 7.81 1o4tA1 THR 107 H 0.02 0.19 0.24 -0.55 8.28 8.18 1o4tA1 THR 107 HA 0.01 0.18 0.67 -0.75 4.39 4.50 1o4tA1 THR 107 HB 0.01 0.02 0.13 -0.04 4.32 4.44 1o4tA1 THR 107 HG23 0.02 0.02 -0.13 -0.04 1.22 1.08 1o4tA1 GLY 108 H 0.01 0.10 -0.21 -0.55 8.43 7.78 1o4tA1 GLY 108 HA2 0.01 0.22 0.82 -0.51 4.01 4.55 1o4tA1 GLY 108 HA3 0.01 -0.07 0.33 -0.51 4.01 3.77 1o4tA1 ASN 109 H 0.01 0.08 0.15 -0.55 8.53 8.22 1o4tA1 ASN 109 HA 0.01 0.24 0.84 -0.75 4.76 5.10 1o4tA1 ASN 109 HB2 0.00 -0.02 0.05 -0.04 2.88 2.87 1o4tA1 ASN 109 HB3 0.00 0.02 0.18 -0.04 2.79 2.95 1o4tA1 ASN 109 HD21 0.00 0.06 -0.03 -0.04 7.03 7.03 1o4tA1 ASN 109 HD22 0.00 -0.04 0.04 -0.04 7.74 7.70 1o4tA1 THR 110 H 0.01 0.06 0.02 -0.55 8.28 7.81 1o4tA1 THR 110 HA 0.00 0.21 0.65 -0.75 4.39 4.50 1o4tA1 THR 110 HB 0.00 -0.01 0.15 -0.04 4.32 4.42 1o4tA1 THR 110 HG23 0.00 0.00 -0.07 -0.04 1.22 1.12 1o4tA1 ASP 111 H 0.00 0.10 0.09 -0.55 8.40 8.04 1o4tA1 ASP 111 HA 0.01 0.20 0.38 -0.75 4.63 4.47 1o4tA1 ASP 111 HB2 -0.00 -0.05 0.00 -0.04 2.71 2.62 1o4tA1 ASP 111 HB3 -0.01 0.04 -0.20 -0.04 2.70 2.48 1o4tA1 LEU 112 H 0.02 0.62 0.27 -0.55 8.37 8.75 1o4tA1 LEU 112 HA 0.04 0.24 0.88 -0.75 4.35 4.76 1o4tA1 LEU 112 HB2 0.04 0.06 0.12 -0.04 1.64 1.82 1o4tA1 LEU 112 HB3 0.07 0.02 0.21 -0.04 1.64 1.90 1o4tA1 LEU 112 HG 0.25 -0.05 -0.39 -0.04 1.64 1.41 1o4tA1 LEU 112 HD13 0.02 0.04 -0.32 -0.04 0.93 0.63 1o4tA1 LEU 112 HD23 0.03 0.00 -0.27 -0.04 0.89 0.62 1o4tA1 GLU 113 H 0.05 0.45 0.22 -0.55 8.60 8.77 1o4tA1 GLU 113 HA -0.09 0.34 1.12 -0.75 4.29 4.91 1o4tA1 GLU 113 HB2 0.00 -0.11 0.04 -0.04 2.09 1.98 1o4tA1 GLU 113 HB3 -0.07 0.09 0.10 -0.04 1.99 2.07 1o4tA1 GLU 113 HG2 -0.04 0.01 -0.33 -0.04 2.34 1.94 1o4tA1 GLU 113 HG3 -0.01 -0.00 -0.26 -0.04 2.34 2.03 1o4tA1 PHE 114 H -0.43 0.61 0.36 -0.55 8.34 8.32 1o4tA1 PHE 114 HA -0.03 0.05 0.80 -0.75 4.62 4.69 1o4tA1 PHE 114 HB2 -0.11 0.10 -0.15 -0.04 3.15 2.94 1o4tA1 PHE 114 HB3 -0.12 -0.02 -0.19 -0.04 3.06 2.68 1o4tA1 PHE 114 HD2 -0.29 0.06 -0.49 -0.04 7.28 6.52 1o4tA1 PHE 114 HE2 -0.52 0.01 -0.23 -0.04 7.38 6.60 1o4tA1 PHE 114 HZ -0.32 0.00 -0.18 -0.04 7.32 6.78 1o4tA1 LEU 115 H 0.18 0.61 0.37 -0.55 8.37 8.99 1o4tA1 LEU 115 HA -0.14 0.27 1.06 -0.75 4.35 4.78 1o4tA1 LEU 115 HB2 0.09 0.04 0.22 -0.04 1.64 1.94 1o4tA1 LEU 115 HB3 -0.00 -0.05 0.02 -0.04 1.64 1.56 1o4tA1 LEU 115 HG -0.49 0.03 -0.03 -0.04 1.64 1.11 1o4tA1 LEU 115 HD13 -0.06 0.00 -0.05 -0.04 0.93 0.78 1o4tA1 LEU 115 HD23 -0.04 0.00 -0.04 -0.04 0.89 0.77 1o4tA1 ALA 116 H -0.16 0.75 0.41 -0.55 8.40 8.85 1o4tA1 ALA 116 HA 0.27 0.35 1.03 -0.75 4.34 5.24 1o4tA1 ALA 116 HB3 0.16 -0.02 -0.07 -0.04 1.41 1.44 1o4tA1 VAL 117 H 0.09 0.52 0.30 -0.55 8.24 8.60 1o4tA1 VAL 117 HA -0.00 0.40 1.10 -0.75 4.13 4.87 1o4tA1 VAL 117 HB 0.07 -0.06 0.13 -0.04 2.12 2.22 1o4tA1 VAL 117 HG13 0.21 0.01 -0.03 -0.04 0.97 1.12 1o4tA1 VAL 117 HG23 -0.21 0.00 -0.19 -0.04 0.95 0.51 1o4tA1 ILE 118 H 0.02 0.40 0.33 -0.55 8.25 8.46 1o4tA1 ILE 118 HA -0.17 0.36 1.13 -0.75 4.18 4.76 1o4tA1 ILE 118 HB 0.02 -0.18 0.13 -0.04 1.89 1.81 1o4tA1 ILE 118 HG12 -0.07 0.06 -0.18 -0.04 1.49 1.26 1o4tA1 ILE 118 HG13 0.05 -0.08 -0.31 -0.04 1.21 0.83 1o4tA1 ILE 118 HG23 -0.05 0.01 -0.21 -0.04 0.93 0.64 1o4tA1 ILE 118 HD13 0.19 0.01 -0.15 -0.04 0.88 0.89 1o4tA1 ILE 119 H -0.56 0.75 0.40 -0.55 8.25 8.29 1o4tA1 ILE 119 HA -0.18 0.13 1.08 -0.75 4.18 4.45 1o4tA1 ILE 119 HB -1.55 -0.04 0.11 -0.04 1.89 0.37 1o4tA1 ILE 119 HG12 -0.07 0.04 -0.12 -0.04 1.49 1.30 1o4tA1 ILE 119 HG13 -0.18 -0.07 -0.35 -0.04 1.21 0.57 1o4tA1 ILE 119 HG23 -0.09 0.05 -0.04 -0.04 0.93 0.81 1o4tA1 ILE 119 HD13 0.12 0.00 -0.07 -0.04 0.88 0.88 1o4tA1 LEU 120 H -0.08 0.61 0.31 -0.55 8.37 8.65 1o4tA1 LEU 120 HA -0.04 0.00 0.53 -0.75 4.35 4.09 1o4tA1 LEU 120 HB2 0.00 0.12 0.13 -0.04 1.64 1.85 1o4tA1 LEU 120 HB3 0.01 0.02 0.05 -0.04 1.64 1.68 1o4tA1 LEU 120 HG -0.02 -0.09 -0.26 -0.04 1.64 1.24 1o4tA1 LEU 120 HD13 0.02 0.09 -0.12 -0.04 0.93 0.88 1o4tA1 LEU 120 HD23 -0.00 -0.02 -0.15 -0.04 0.89 0.68 1o4tA1 LEU 121 H 0.03 0.73 0.37 -0.55 8.37 8.96 1o4tA1 LEU 121 HA 0.07 0.04 0.06 -0.75 4.35 3.76 1o4tA1 LEU 121 HB2 0.07 0.16 0.16 -0.04 1.64 2.00 1o4tA1 LEU 121 HB3 0.06 -0.05 0.07 -0.04 1.64 1.68 1o4tA1 LEU 121 HG 0.04 0.03 -0.35 -0.04 1.64 1.32 1o4tA1 LEU 121 HD13 0.04 -0.01 -0.00 -0.04 0.93 0.91 1o4tA1 LEU 121 HD23 0.03 0.05 0.10 -0.04 0.89 1.03