============================================================================= 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. PHE 3 1.000 39.616 41.204 24.404 -99.200 -91.000 TYR 6 0.840 28.548 44.486 25.929 -99.200 -91.000 TYR 8 0.840 25.881 44.145 35.544 -99.200 -91.000 TYR 12 0.840 30.691 44.072 41.140 -99.200 -91.000 PHE 15 1.000 28.070 42.871 31.159 -99.200 -91.000 TYR 49 0.840 41.986 40.976 42.324 -99.200 -91.000 HIS 53 0.900 39.712 57.388 32.265 -99.200 -91.000 TRP 59 1.040 35.232 52.540 35.664 -99.200 -91.000 TRP6 59 1.020 33.088 52.202 36.602 -99.200 -91.000 HIS 83 0.900 42.429 50.070 25.240 -99.200 -91.000 PHE 96 1.000 40.192 30.353 35.514 -99.200 -91.000 TRP 97 1.040 46.636 27.483 32.464 -99.200 -91.000 TRP6 97 1.020 44.704 28.397 31.430 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x75C1 MET 1 HA 0.03 -0.07 0.22 -0.75 4.52 3.95 1x75C1 MET 1 HB2 0.13 -0.04 -0.00 -0.04 2.15 2.19 1x75C1 MET 1 HB3 0.06 0.02 -0.03 -0.04 2.03 2.04 1x75C1 MET 1 HG2 0.04 -0.00 0.06 -0.04 2.63 2.68 1x75C1 MET 1 HG3 0.07 0.01 0.04 -0.04 2.56 2.64 1x75C1 MET 1 HE3 0.04 0.00 -0.00 -0.04 2.10 2.10 1x75C1 GLN 2 H -0.03 0.03 0.09 -0.55 8.47 8.01 1x75C1 GLN 2 HA -0.16 0.13 0.32 -0.75 4.36 3.90 1x75C1 GLN 2 HB2 -0.21 0.23 0.07 -0.04 2.15 2.20 1x75C1 GLN 2 HB3 -0.22 -0.10 0.09 -0.04 2.02 1.75 1x75C1 GLN 2 HG2 -2.06 -0.04 -0.22 -0.04 2.40 0.04 1x75C1 GLN 2 HG3 -0.76 0.02 -0.18 -0.04 2.39 1.43 1x75C1 GLN 2 HE21 -0.16 -0.07 -0.19 -0.04 6.97 6.51 1x75C1 GLN 2 HE22 -0.32 0.23 -0.57 -0.04 7.69 6.99 1x75C1 PHE 3 H -0.21 0.92 0.36 -0.55 8.34 8.86 1x75C1 PHE 3 HA 0.00 0.04 0.26 -0.75 4.62 4.17 1x75C1 PHE 3 HB2 -0.00 0.26 0.15 -0.04 3.15 3.52 1x75C1 PHE 3 HB3 -0.02 -0.23 -0.13 -0.04 3.06 2.64 1x75C1 PHE 3 HD2 -0.00 0.06 -0.10 -0.04 7.28 7.20 1x75C1 PHE 3 HE2 0.00 0.01 -0.02 -0.04 7.38 7.33 1x75C1 PHE 3 HZ -0.00 0.01 -0.03 -0.04 7.32 7.26 1x75C1 LYS 4 H 0.07 0.49 -0.19 -0.55 8.42 8.23 1x75C1 LYS 4 HA -0.12 0.07 1.02 -0.75 4.32 4.55 1x75C1 LYS 4 HB2 -0.06 0.21 0.09 -0.04 1.87 2.08 1x75C1 LYS 4 HB3 -0.49 -0.02 0.06 -0.04 1.79 1.30 1x75C1 LYS 4 HG2 -0.06 -0.07 -0.01 -0.04 1.46 1.28 1x75C1 LYS 4 HG3 0.04 0.06 -0.23 -0.04 1.46 1.28 1x75C1 LYS 4 HD2 0.07 0.07 -0.05 -0.04 1.69 1.73 1x75C1 LYS 4 HD3 -0.05 -0.02 -0.03 -0.04 1.68 1.54 1x75C1 LYS 4 HE2 0.04 0.01 -0.06 -0.04 2.99 2.94 1x75C1 LYS 4 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.94 1x75C1 VAL 5 H -0.31 0.50 0.23 -0.55 8.24 8.11 1x75C1 VAL 5 HA -0.28 0.29 1.13 -0.75 4.13 4.51 1x75C1 VAL 5 HB -0.18 -0.03 -0.15 -0.04 2.12 1.71 1x75C1 VAL 5 HG13 -0.21 -0.03 -0.13 -0.04 0.97 0.56 1x75C1 VAL 5 HG23 -0.35 -0.00 -0.19 -0.04 0.95 0.37 1x75C1 TYR 6 H -0.61 0.43 0.24 -0.55 8.29 7.80 1x75C1 TYR 6 HA -0.36 0.23 0.96 -0.75 4.56 4.64 1x75C1 TYR 6 HB2 -1.51 0.01 -0.07 -0.04 3.06 1.44 1x75C1 TYR 6 HB3 -0.42 -0.06 -0.07 -0.04 2.98 2.40 1x75C1 TYR 6 HD2 -0.31 -0.00 -0.24 -0.04 7.15 6.55 1x75C1 TYR 6 HE2 -0.03 0.03 -0.01 -0.04 6.85 6.80 1x75C1 THR 7 H -0.16 0.20 0.18 -0.55 8.28 7.95 1x75C1 THR 7 HA -0.12 0.24 0.91 -0.75 4.39 4.67 1x75C1 THR 7 HB 0.01 -0.10 -0.02 -0.04 4.32 4.16 1x75C1 THR 7 HG23 0.09 0.08 0.16 -0.04 1.22 1.51 1x75C1 TYR 8 H 0.42 0.27 0.15 -0.55 8.29 8.58 1x75C1 TYR 8 HA 0.22 0.20 0.80 -0.75 4.56 5.03 1x75C1 TYR 8 HB2 0.12 0.01 0.20 -0.04 3.06 3.35 1x75C1 TYR 8 HB3 0.12 0.01 0.31 -0.04 2.98 3.38 1x75C1 TYR 8 HD2 0.14 0.02 -0.07 -0.04 7.15 7.20 1x75C1 TYR 8 HE2 0.15 -0.07 -0.37 -0.04 6.85 6.51 1x75C1 LYS 9 H 0.17 1.02 0.31 -0.55 8.42 9.36 1x75C1 LYS 9 HA 0.10 0.03 0.26 -0.75 4.32 3.95 1x75C1 SER 12 HA -0.29 -0.03 0.28 -0.75 4.49 3.69 1x75C1 SER 12 HB2 -0.08 0.12 -0.12 -0.04 3.95 3.82 1x75C1 SER 12 HB3 -0.03 0.01 0.02 -0.04 3.93 3.89 1x75C1 ARG 13 H -0.11 0.13 0.03 -0.55 8.46 7.95 1x75C1 ARG 13 HA -0.16 -0.04 0.38 -0.75 4.34 3.77 1x75C1 ARG 13 HB2 -0.18 -0.02 -0.03 -0.04 1.90 1.62 1x75C1 ARG 13 HB3 -0.23 0.17 -0.04 -0.04 1.80 1.66 1x75C1 ARG 13 HG2 -0.43 -0.00 -0.05 -0.04 1.67 1.15 1x75C1 ARG 13 HG3 -1.02 0.01 -0.35 -0.04 1.67 0.27 1x75C1 ARG 13 HD2 -0.28 -0.02 0.03 -0.04 3.22 2.90 1x75C1 ARG 13 HD3 -0.22 -0.01 -0.00 -0.04 3.22 2.95 1x75C1 TYR 14 H -0.19 0.77 0.40 -0.55 8.29 8.72 1x75C1 TYR 14 HA 0.10 0.07 0.85 -0.75 4.56 4.83 1x75C1 TYR 14 HB2 0.08 0.08 0.09 -0.04 3.06 3.27 1x75C1 TYR 14 HB3 0.29 0.02 0.05 -0.04 2.98 3.30 1x75C1 TYR 14 HD2 0.12 0.02 0.01 -0.04 7.15 7.26 1x75C1 TYR 14 HE2 0.08 0.00 -0.05 -0.04 6.85 6.84 1x75C1 ARG 15 H 0.44 0.14 0.21 -0.55 8.46 8.69 1x75C1 ARG 15 HA 0.25 0.14 0.57 -0.75 4.34 4.54 1x75C1 LEU 16 H 0.32 0.19 0.14 -0.55 8.37 8.47 1x75C1 LEU 16 HA -0.03 0.30 0.91 -0.75 4.35 4.78 1x75C1 LEU 16 HB2 -0.53 -0.08 -0.02 -0.04 1.64 0.96 1x75C1 LEU 16 HB3 -0.34 -0.02 -0.10 -0.04 1.64 1.14 1x75C1 LEU 16 HG -0.43 0.07 -0.07 -0.04 1.64 1.17 1x75C1 LEU 16 HD13 -0.17 0.00 -0.13 -0.04 0.93 0.59 1x75C1 LEU 16 HD23 -1.33 -0.03 -0.14 -0.04 0.89 -0.66 1x75C1 PHE 17 H -0.31 0.53 0.14 -0.55 8.34 8.15 1x75C1 PHE 17 HA -0.04 0.11 0.62 -0.75 4.62 4.56 1x75C1 PHE 17 HB2 -0.05 -0.02 -0.25 -0.04 3.15 2.79 1x75C1 PHE 17 HB3 -0.18 0.07 -0.41 -0.04 3.06 2.49 1x75C1 PHE 17 HD2 -0.78 0.01 -0.64 -0.04 7.28 5.83 1x75C1 PHE 17 HE2 -0.27 0.06 -0.30 -0.04 7.38 6.83 1x75C1 PHE 17 HZ -0.32 0.03 -0.18 -0.04 7.32 6.80 1x75C1 VAL 18 H 0.20 0.53 0.08 -0.55 8.24 8.50 1x75C1 VAL 18 HA 0.07 0.25 0.98 -0.75 4.13 4.68 1x75C1 VAL 18 HB 0.09 -0.03 0.02 -0.04 2.12 2.16 1x75C1 VAL 18 HG13 0.09 0.02 -0.37 -0.04 0.97 0.66 1x75C1 VAL 18 HG23 0.01 0.02 -0.23 -0.04 0.95 0.72 1x75C1 ASP 19 H 0.23 0.68 0.21 -0.55 8.40 8.98 1x75C1 ASP 19 HA 0.15 0.13 0.57 -0.75 4.63 4.73 1x75C1 ASP 19 HB2 0.44 0.04 0.13 -0.04 2.71 3.28 1x75C1 ASP 19 HB3 0.19 0.12 0.29 -0.04 2.70 3.26 1x75C1 VAL 20 H 0.01 0.49 0.30 -0.55 8.24 8.49 1x75C1 VAL 20 HA -0.16 0.09 0.85 -0.75 4.13 4.16 1x75C1 VAL 20 HB 0.01 -0.03 0.08 -0.04 2.12 2.13 1x75C1 VAL 20 HG13 0.06 0.05 -0.19 -0.04 0.97 0.85 1x75C1 VAL 20 HG23 0.02 0.02 -0.27 -0.04 0.95 0.68 1x75C1 GLN 21 H -0.06 0.14 -0.09 -0.55 8.47 7.91 1x75C1 GLN 21 HA -0.07 0.13 0.74 -0.75 4.36 4.41 1x75C1 GLN 21 HB2 -0.05 -0.09 0.15 -0.04 2.15 2.12 1x75C1 GLN 21 HB3 -0.05 0.04 0.09 -0.04 2.02 2.06 1x75C1 GLN 21 HG2 -0.05 0.28 -0.18 -0.04 2.40 2.40 1x75C1 GLN 21 HG3 -0.04 -0.05 0.06 -0.04 2.39 2.32 1x75C1 GLN 21 HE21 -0.03 -0.13 -0.05 -0.04 6.97 6.72 1x75C1 GLN 21 HE22 -0.03 0.33 0.03 -0.04 7.69 7.98 1x75C1 SER 22 H -0.06 0.13 0.15 -0.55 8.46 8.14 1x75C1 SER 22 HA -0.09 0.04 0.37 -0.75 4.49 4.05 1x75C1 SER 22 HB2 -0.03 0.09 0.12 -0.04 3.95 4.08 1x75C1 SER 22 HB3 -0.03 0.04 0.10 -0.04 3.93 4.00 1x75C1 ASP 23 H -0.05 0.14 0.21 -0.55 8.40 8.16 1x75C1 ASP 23 HA -0.03 0.18 0.53 -0.75 4.63 4.56 1x75C1 ASP 23 HB2 -0.01 -0.01 0.12 -0.04 2.71 2.76 1x75C1 ASP 23 HB3 -0.00 0.05 0.18 -0.04 2.70 2.88 1x75C1 ILE 24 H -0.02 -0.02 -0.59 -0.55 8.25 7.07 1x75C1 ILE 24 HA -0.01 0.22 0.75 -0.75 4.18 4.38 1x75C1 ILE 24 HB -0.01 -0.09 0.00 -0.04 1.89 1.75 1x75C1 ILE 24 HG12 -0.00 -0.00 0.01 -0.04 1.49 1.46 1x75C1 ILE 24 HG13 -0.00 0.04 0.07 -0.04 1.21 1.27 1x75C1 ILE 24 HG23 -0.01 0.00 0.01 -0.04 0.93 0.90 1x75C1 ILE 24 HD13 0.00 0.03 -0.15 -0.04 0.88 0.73 1x75C1 ILE 25 H -0.02 0.37 -0.37 -0.55 8.25 7.67 1x75C1 ILE 25 HA -0.02 0.16 0.85 -0.75 4.18 4.41 1x75C1 ILE 25 HB -0.03 0.06 0.08 -0.04 1.89 1.96 1x75C1 ILE 25 HG12 -0.02 -0.15 -0.36 -0.04 1.49 0.91 1x75C1 ILE 25 HG13 -0.02 -0.03 -0.05 -0.04 1.21 1.06 1x75C1 ILE 25 HG23 -0.02 -0.01 -0.26 -0.04 0.93 0.60 1x75C1 ILE 25 HD13 -0.01 0.05 -0.01 -0.04 0.88 0.87 1x75C1 ASP 26 H -0.01 0.18 0.05 -0.55 8.40 8.07 1x75C1 ASP 26 HA -0.02 0.12 0.70 -0.75 4.63 4.68 1x75C1 ASP 26 HB2 -0.01 -0.00 0.08 -0.04 2.71 2.73 1x75C1 ASP 26 HB3 -0.01 0.03 -0.00 -0.04 2.70 2.68 1x75C1 THR 27 H -0.03 0.14 0.17 -0.55 8.28 8.01 1x75C1 THR 27 HA -0.02 0.24 0.87 -0.75 4.39 4.73 1x75C1 THR 27 HB -0.03 -0.03 -0.14 -0.04 4.32 4.08 1x75C1 THR 27 HG23 -0.03 -0.00 -0.15 -0.04 1.22 1.00 1x75C1 PRO 28 HA -0.02 -0.02 0.39 -0.51 4.44 4.29 1x75C1 PRO 28 HB2 -0.01 0.05 0.03 -0.04 2.28 2.31 1x75C1 PRO 28 HB3 -0.02 0.02 0.02 -0.04 2.02 2.00 1x75C1 PRO 28 HG2 -0.02 0.14 0.12 -0.04 2.03 2.23 1x75C1 PRO 28 HG3 -0.01 0.04 -0.18 -0.04 2.03 1.83 1x75C1 PRO 28 HD2 -0.02 0.63 -1.73 -0.04 3.68 2.52 1x75C1 PRO 28 HD3 -0.02 0.06 -0.58 -0.04 3.65 3.07 1x75C1 GLY 29 H -0.03 0.22 0.14 -0.55 8.43 8.22 1x75C1 GLY 29 HA2 -0.02 -0.01 0.43 -0.51 4.01 3.90 1x75C1 GLY 29 HA3 -0.02 0.25 0.84 -0.51 4.01 4.57 1x75C1 ARG 30 H -0.03 0.05 -0.55 -0.55 8.46 7.38 1x75C1 ARG 30 HA -0.05 0.28 0.88 -0.75 4.34 4.70 1x75C1 ARG 30 HB2 -0.03 0.00 -0.19 -0.04 1.90 1.63 1x75C1 ARG 30 HB3 -0.04 -0.10 -0.04 -0.04 1.80 1.57 1x75C1 ARG 30 HG2 -0.03 0.02 -0.21 -0.04 1.67 1.41 1x75C1 ARG 30 HG3 -0.03 0.03 -0.27 -0.04 1.67 1.37 1x75C1 ARG 30 HD2 -0.03 0.06 -0.11 -0.04 3.22 3.10 1x75C1 ARG 30 HD3 -0.03 -0.05 -0.11 -0.04 3.22 2.99 1x75C1 ARG 31 H -0.07 0.15 0.10 -0.55 8.46 8.09 1x75C1 ARG 31 HA -0.06 0.01 0.48 -0.75 4.34 4.01 1x75C1 ARG 31 HB2 -0.08 0.13 -0.43 -0.04 1.90 1.48 1x75C1 ARG 31 HB3 -0.12 -0.00 -0.08 -0.04 1.80 1.55 1x75C1 ARG 31 HG2 -0.07 0.04 -0.06 -0.04 1.67 1.53 1x75C1 ARG 31 HG3 -0.05 -0.00 -0.05 -0.04 1.67 1.54 1x75C1 ARG 31 HD2 -0.05 -0.04 0.19 -0.04 3.22 3.28 1x75C1 ARG 31 HD3 -0.06 0.02 0.07 -0.04 3.22 3.21 1x75C1 MET 32 H -0.05 0.12 0.13 -0.55 8.47 8.12 1x75C1 MET 32 HA -0.06 0.13 0.66 -0.75 4.52 4.50 1x75C1 MET 32 HB2 -0.04 -0.07 0.10 -0.04 2.15 2.10 1x75C1 MET 32 HB3 -0.02 0.04 -0.16 -0.04 2.03 1.85 1x75C1 MET 32 HG2 -0.04 -0.05 -0.07 -0.04 2.63 2.43 1x75C1 MET 32 HG3 -0.03 0.02 -0.06 -0.04 2.56 2.44 1x75C1 MET 32 HE3 -0.01 0.01 -0.10 -0.04 2.10 1.95 1x75C1 VAL 33 H -0.06 0.66 0.32 -0.55 8.24 8.61 1x75C1 VAL 33 HA 0.02 0.17 1.01 -0.75 4.13 4.57 1x75C1 VAL 33 HB -0.29 0.16 -0.07 -0.04 2.12 1.88 1x75C1 VAL 33 HG13 -0.19 -0.02 -0.36 -0.04 0.97 0.36 1x75C1 VAL 33 HG23 -0.38 -0.02 -0.50 -0.04 0.95 -0.00 1x75C1 ILE 34 H 0.09 0.41 0.20 -0.55 8.25 8.40 1x75C1 ILE 34 HA 0.03 0.25 0.84 -0.75 4.18 4.55 1x75C1 ILE 34 HB 0.06 -0.07 0.08 -0.04 1.89 1.92 1x75C1 ILE 34 HG12 0.05 0.13 -0.11 -0.04 1.49 1.51 1x75C1 ILE 34 HG13 0.05 -0.08 -0.28 -0.04 1.21 0.86 1x75C1 ILE 34 HG23 0.04 0.04 -0.34 -0.04 0.93 0.63 1x75C1 ILE 34 HD13 0.06 -0.01 -0.04 -0.04 0.88 0.85 1x75C1 PRO 35 HA 0.09 0.10 0.63 -0.51 4.44 4.75 1x75C1 PRO 35 HB2 -1.18 0.01 -0.06 -0.04 2.28 1.02 1x75C1 PRO 35 HB3 0.01 0.06 0.04 -0.04 2.02 2.09 1x75C1 PRO 35 HG2 -0.25 -0.08 0.03 -0.04 2.03 1.69 1x75C1 PRO 35 HG3 -0.10 0.14 -0.02 -0.04 2.03 2.02 1x75C1 PRO 35 HD2 0.00 0.12 -0.11 -0.04 3.68 3.66 1x75C1 PRO 35 HD3 0.03 0.18 -0.09 -0.04 3.65 3.73 1x75C1 LEU 36 H 0.08 0.89 0.27 -0.55 8.37 9.06 1x75C1 LEU 36 HA 0.12 0.23 0.84 -0.75 4.35 4.80 1x75C1 LEU 36 HB2 -0.03 -0.10 -0.03 -0.04 1.64 1.45 1x75C1 LEU 36 HB3 0.21 -0.01 -0.16 -0.04 1.64 1.64 1x75C1 LEU 36 HG 0.01 -0.03 -0.35 -0.04 1.64 1.23 1x75C1 LEU 36 HD13 -0.26 -0.01 -0.29 -0.04 0.93 0.32 1x75C1 LEU 36 HD23 0.06 0.01 -0.29 -0.04 0.89 0.64 1x75C1 ALA 37 H 0.20 0.81 0.32 -0.55 8.40 9.19 1x75C1 ALA 37 HA 0.36 0.11 0.94 -0.75 4.34 4.99 1x75C1 ALA 37 HB3 0.18 0.02 -0.01 -0.04 1.41 1.56 1x75C1 SER 38 H -0.02 0.14 0.17 -0.55 8.46 8.20 1x75C1 SER 38 HA -1.00 0.11 0.52 -0.75 4.49 3.36 1x75C1 SER 38 HB2 -0.43 0.05 0.18 -0.04 3.95 3.71 1x75C1 SER 38 HB3 -0.22 -0.04 0.15 -0.04 3.93 3.78 1x75C1 ALA 39 H -0.37 0.69 0.42 -0.55 8.40 8.59 1x75C1 ALA 39 HA -0.04 0.08 0.22 -0.75 4.34 3.85 1x75C1 ALA 39 HB3 -0.06 -0.02 -0.25 -0.04 1.41 1.04 1x75C1 ARG 40 H -0.15 0.07 -0.11 -0.55 8.46 7.72 1x75C1 ARG 40 HA -0.05 0.08 0.39 -0.75 4.34 4.00 1x75C1 LEU 41 H -0.08 0.18 -0.41 -0.55 8.37 7.51 1x75C1 LEU 41 HA -0.03 -0.01 0.27 -0.75 4.35 3.82 1x75C1 LEU 42 H -0.04 0.53 -0.73 -0.55 8.37 7.59 1x75C1 LEU 42 HA -0.04 0.09 0.85 -0.75 4.35 4.50 1x75C1 LEU 42 HB2 -0.03 0.09 -0.06 -0.04 1.64 1.60 1x75C1 LEU 42 HB3 -0.07 -0.06 0.03 -0.04 1.64 1.51 1x75C1 SER 43 H -0.04 0.08 0.16 -0.55 8.46 8.11 1x75C1 SER 43 HA -0.02 0.22 0.79 -0.75 4.49 4.73 1x75C1 SER 43 HB2 -0.02 -0.01 0.10 -0.04 3.95 3.98 1x75C1 SER 43 HB3 -0.02 0.10 0.09 -0.04 3.93 4.05 1x75C1 ASP 44 H -0.01 0.18 0.15 -0.55 8.40 8.18 1x75C1 ASP 44 HA 0.00 0.14 0.28 -0.75 4.63 4.29 1x75C1 LYS 45 H -0.01 -0.10 -0.96 -0.55 8.42 6.80 1x75C1 VAL 46 H -0.02 0.28 -0.01 -0.55 8.24 7.94 1x75C1 VAL 46 HA 0.00 -0.07 0.34 -0.75 4.13 3.66 1x75C1 VAL 46 HB -0.04 0.09 -0.01 -0.04 2.12 2.12 1x75C1 VAL 46 HG13 -0.20 0.01 -0.07 -0.04 0.97 0.68 1x75C1 VAL 46 HG23 -0.10 0.01 0.11 -0.04 0.95 0.94 1x75C1 SER 47 H 0.11 0.07 0.17 -0.55 8.46 8.25 1x75C1 SER 47 HA 0.07 0.10 0.43 -0.75 4.49 4.33 1x75C1 SER 47 HB2 0.10 0.12 0.20 -0.04 3.95 4.33 1x75C1 SER 47 HB3 0.21 -0.03 0.22 -0.04 3.93 4.29 1x75C1 ARG 48 H 0.06 0.20 0.17 -0.55 8.46 8.34 1x75C1 ARG 48 HA 0.09 0.31 0.40 -0.75 4.34 4.39 1x75C1 ARG 48 HB2 0.04 -0.02 0.09 -0.04 1.90 1.97 1x75C1 ARG 48 HB3 0.05 -0.06 0.16 -0.04 1.80 1.91 1x75C1 ARG 48 HG2 0.06 0.03 0.01 -0.04 1.67 1.73 1x75C1 ARG 48 HG3 0.05 0.18 0.01 -0.04 1.67 1.86 1x75C1 ARG 48 HD2 0.03 0.03 0.00 -0.04 3.22 3.24 1x75C1 ARG 48 HD3 0.03 -0.02 0.02 -0.04 3.22 3.22 1x75C1 GLU 49 H 0.06 -0.14 -0.71 -0.55 8.60 7.27 1x75C1 GLU 49 HA 0.02 0.17 0.59 -0.75 4.29 4.31 1x75C1 GLU 49 HB2 0.03 -0.11 0.06 -0.04 2.09 2.02 1x75C1 GLU 49 HB3 0.01 0.10 -0.10 -0.04 1.99 1.96 1x75C1 GLU 49 HG2 0.02 0.04 -0.02 -0.04 2.34 2.34 1x75C1 GLU 49 HG3 0.02 0.05 -0.04 -0.04 2.34 2.33 1x75C1 LEU 50 H 0.02 -0.04 -0.06 -0.55 8.37 7.75 1x75C1 LEU 50 HA -0.13 0.17 0.61 -0.75 4.35 4.24 1x75C1 LEU 50 HB2 -0.11 -0.00 0.05 -0.04 1.64 1.54 1x75C1 LEU 50 HB3 -0.15 -0.04 0.11 -0.04 1.64 1.51 1x75C1 LEU 50 HG -1.03 -0.04 -0.12 -0.04 1.64 0.41 1x75C1 LEU 50 HD13 -0.23 0.02 -0.01 -0.04 0.93 0.67 1x75C1 LEU 50 HD23 -0.12 -0.00 -0.01 -0.04 0.89 0.72 1x75C1 TYR 51 H 0.15 0.38 -0.11 -0.55 8.29 8.16 1x75C1 TYR 51 HA 0.03 0.22 0.92 -0.75 4.56 4.98 1x75C1 TYR 51 HB2 0.02 0.09 0.11 -0.04 3.06 3.24 1x75C1 TYR 51 HB3 0.03 0.02 0.06 -0.04 2.98 3.05 1x75C1 TYR 51 HD2 0.02 0.05 0.06 -0.04 7.15 7.23 1x75C1 TYR 51 HE2 0.01 -0.06 -0.02 -0.04 6.85 6.74 1x75C1 PRO 52 HA 0.07 0.09 0.44 -0.51 4.44 4.54 1x75C1 PRO 52 HB2 0.04 -0.01 -0.10 -0.04 2.28 2.17 1x75C1 PRO 52 HB3 0.04 0.13 0.00 -0.04 2.02 2.15 1x75C1 PRO 52 HG2 0.06 -0.10 0.01 -0.04 2.03 1.97 1x75C1 PRO 52 HG3 0.04 0.02 -0.06 -0.04 2.03 1.99 1x75C1 PRO 52 HD2 0.02 0.22 -0.01 -0.04 3.68 3.87 1x75C1 PRO 52 HD3 0.02 0.27 -0.47 -0.04 3.65 3.42 1x75C1 VAL 53 H 0.07 0.14 0.23 -0.55 8.24 8.13 1x75C1 VAL 53 HA 0.12 0.37 1.05 -0.75 4.13 4.91 1x75C1 VAL 53 HB 0.07 -0.06 0.12 -0.04 2.12 2.21 1x75C1 VAL 53 HG13 0.10 -0.00 -0.11 -0.04 0.97 0.91 1x75C1 VAL 53 HG23 0.07 0.01 -0.04 -0.04 0.95 0.95 1x75C1 VAL 54 H 0.18 0.54 0.30 -0.55 8.24 8.70 1x75C1 VAL 54 HA 0.13 0.16 0.85 -0.75 4.13 4.51 1x75C1 VAL 54 HB 0.08 0.05 -0.12 -0.04 2.12 2.09 1x75C1 VAL 54 HG13 0.03 0.00 -0.27 -0.04 0.97 0.69 1x75C1 VAL 54 HG23 0.11 -0.00 -0.19 -0.04 0.95 0.82 1x75C1 HIS 55 H 0.23 0.19 0.13 -0.55 8.41 8.41 1x75C1 HIS 55 HA 0.22 0.17 0.84 -0.75 4.63 5.10 1x75C1 HIS 55 HB2 0.09 -0.02 0.01 -0.04 3.26 3.30 1x75C1 HIS 55 HB3 0.08 -0.01 0.11 -0.04 3.20 3.34 1x75C1 HIS 55 HD2 0.05 -0.06 -0.24 -0.04 6.97 6.68 1x75C1 HIS 55 HE1 0.06 0.02 -0.43 -0.04 7.75 7.35 1x75C1 ILE 56 H -0.07 0.57 0.15 -0.55 8.25 8.36 1x75C1 ILE 56 HA -0.07 0.13 0.83 -0.75 4.18 4.32 1x75C1 ILE 56 HB -0.57 -0.01 0.02 -0.04 1.89 1.29 1x75C1 ILE 56 HG12 -0.12 0.05 -0.18 -0.04 1.49 1.20 1x75C1 ILE 56 HG13 -0.08 -0.09 -0.79 -0.04 1.21 0.22 1x75C1 ILE 56 HG23 -0.30 0.00 -0.18 -0.04 0.93 0.41 1x75C1 ILE 56 HD13 -0.39 -0.00 -0.22 -0.04 0.88 0.23 1x75C1 GLY 57 H -0.01 0.18 0.07 -0.55 8.43 8.12 1x75C1 GLY 57 HA2 0.03 0.06 0.37 -0.51 4.01 3.95 1x75C1 GLY 57 HA3 0.02 0.07 0.60 -0.51 4.01 4.19 1x75C1 ASP 58 H 0.08 0.17 0.24 -0.55 8.40 8.34 1x75C1 GLU 59 H 0.01 0.35 0.04 -0.55 8.60 8.46 1x75C1 GLU 59 HA 0.01 0.18 0.87 -0.75 4.29 4.61 1x75C1 GLU 59 HB2 -0.03 0.04 -0.03 -0.04 2.09 2.03 1x75C1 GLU 59 HB3 -0.31 -0.02 0.12 -0.04 1.99 1.74 1x75C1 GLU 59 HG2 -0.04 0.08 -0.09 -0.04 2.34 2.26 1x75C1 GLU 59 HG3 0.07 -0.15 -0.33 -0.04 2.34 1.89 1x75C1 SER 60 H -0.12 0.12 0.19 -0.55 8.46 8.10 1x75C1 SER 60 HA 0.16 0.21 0.86 -0.75 4.49 4.97 1x75C1 SER 60 HB2 -0.01 -0.06 0.11 -0.04 3.95 3.95 1x75C1 SER 60 HB3 0.05 0.08 -0.04 -0.04 3.93 3.98 1x75C1 TRP 61 H 0.33 0.67 0.37 -0.55 7.97 8.78 1x75C1 TRP 61 HA 0.02 0.04 1.08 -0.75 4.62 5.01 1x75C1 TRP 61 HB2 0.01 0.01 -0.04 -0.04 3.23 3.17 1x75C1 TRP 61 HB3 0.02 0.02 -0.12 -0.04 3.23 3.11 1x75C1 TRP 61 HD1 -0.08 0.09 -0.05 -0.04 7.22 7.14 1x75C1 TRP 61 HE1 -0.10 0.14 -0.04 -0.04 10.20 10.15 1x75C1 TRP 61 HE3 0.05 -0.01 -0.67 -0.04 7.59 6.92 1x75C1 TRP 61 HZ2 -0.01 0.00 -0.05 -0.04 7.44 7.34 1x75C1 TRP 61 HZ3 0.09 -0.01 -0.03 -0.04 7.13 7.14 1x75C1 TRP 61 HH2 0.04 0.02 -0.05 -0.04 7.19 7.16 1x75C1 ARG 62 H 0.20 0.90 0.27 -0.55 8.46 9.27 1x75C1 ARG 62 HA 0.13 0.26 0.85 -0.75 4.34 4.82 1x75C1 ARG 62 HB2 0.07 0.02 -0.05 -0.04 1.90 1.90 1x75C1 ARG 62 HB3 0.09 0.03 -0.21 -0.04 1.80 1.67 1x75C1 ARG 62 HG2 0.04 -0.12 -0.22 -0.04 1.67 1.33 1x75C1 ARG 62 HG3 0.01 0.02 -0.13 -0.04 1.67 1.53 1x75C1 ARG 62 HD2 0.09 0.04 -0.11 -0.04 3.22 3.20 1x75C1 ARG 62 HD3 0.09 0.03 -0.14 -0.04 3.22 3.16 1x75C1 MET 63 H 0.14 0.71 0.05 -0.55 8.47 8.82 1x75C1 MET 63 HA 0.09 0.14 0.66 -0.75 4.52 4.66 1x75C1 MET 63 HB2 0.09 0.05 0.13 -0.04 2.15 2.39 1x75C1 MET 63 HB3 0.07 -0.04 -0.05 -0.04 2.03 1.97 1x75C1 MET 63 HG2 0.07 -0.00 -0.16 -0.04 2.63 2.50 1x75C1 MET 63 HG3 0.09 0.05 -0.17 -0.04 2.56 2.49 1x75C1 MET 63 HE3 0.07 0.00 -0.05 -0.04 2.10 2.08 1x75C1 MET 64 H 0.02 0.74 0.18 -0.55 8.47 8.87 1x75C1 MET 64 HA 0.23 0.08 0.49 -0.75 4.52 4.56 1x75C1 MET 64 HB2 -0.12 0.03 0.14 -0.04 2.15 2.16 1x75C1 MET 64 HB3 0.08 -0.04 0.08 -0.04 2.03 2.12 1x75C1 MET 64 HG2 -0.11 0.14 -0.06 -0.04 2.63 2.56 1x75C1 MET 64 HG3 -0.15 -0.02 -0.10 -0.04 2.56 2.25 1x75C1 MET 64 HE3 0.10 0.00 -0.07 -0.04 2.10 2.09 1x75C1 THR 65 H 0.12 0.67 -0.26 -0.55 8.28 8.26 1x75C1 THR 65 HA 0.02 -0.01 0.28 -0.75 4.39 3.92 1x75C1 THR 65 HB -0.32 -0.05 0.07 -0.04 4.32 3.97 1x75C1 THR 65 HG23 -0.09 -0.01 -0.09 -0.04 1.22 1.00 1x75C1 THR 66 H 0.12 0.08 -0.33 -0.55 8.28 7.60 1x75C1 THR 66 HA -0.01 0.11 0.48 -0.75 4.39 4.22 1x75C1 THR 66 HB 0.09 0.03 0.08 -0.04 4.32 4.48 1x75C1 THR 66 HG23 0.03 -0.00 0.01 -0.04 1.22 1.22 1x75C1 ASP 67 H 0.08 0.93 -0.31 -0.55 8.40 8.55 1x75C1 ASP 67 HA 0.09 0.14 0.79 -0.75 4.63 4.89 1x75C1 ASP 67 HB2 0.04 0.15 0.12 -0.04 2.71 2.99 1x75C1 ASP 67 HB3 0.12 -0.06 0.11 -0.04 2.70 2.84 1x75C1 MET 68 H 0.05 0.33 -0.23 -0.55 8.47 8.07 1x75C1 MET 68 HA 0.04 0.08 0.55 -0.75 4.52 4.44 1x75C1 MET 68 HB2 0.06 0.19 0.22 -0.04 2.15 2.59 1x75C1 MET 68 HB3 0.08 -0.04 0.09 -0.04 2.03 2.11 1x75C1 MET 68 HG2 0.06 -0.06 -0.17 -0.04 2.63 2.41 1x75C1 MET 68 HG3 0.06 0.00 -0.02 -0.04 2.56 2.56 1x75C1 MET 68 HE3 0.15 -0.01 0.01 -0.04 2.10 2.21 1x75C1 ALA 69 H 0.01 0.53 0.40 -0.55 8.40 8.79 1x75C1 ALA 69 HA 0.01 0.03 0.56 -0.75 4.34 4.19 1x75C1 ALA 69 HB3 0.03 0.04 0.00 -0.04 1.41 1.44 1x75C1 SER 70 H -0.02 0.14 0.16 -0.55 8.46 8.20 1x75C1 SER 70 HA -0.07 0.11 0.69 -0.75 4.49 4.46 1x75C1 SER 70 HB2 -0.03 -0.02 0.02 -0.04 3.95 3.87 1x75C1 SER 70 HB3 -0.03 0.02 0.09 -0.04 3.93 3.97 1x75C1 VAL 71 H -0.13 0.77 0.36 -0.55 8.24 8.69 1x75C1 VAL 71 HA -0.09 0.24 0.92 -0.75 4.13 4.46 1x75C1 VAL 71 HB -0.42 0.00 -0.04 -0.04 2.12 1.62 1x75C1 VAL 71 HG13 -0.26 -0.02 -0.35 -0.04 0.97 0.30 1x75C1 VAL 71 HG23 -0.30 0.01 -0.26 -0.04 0.95 0.35 1x75C1 PRO 72 HA -0.04 0.32 0.72 -0.51 4.44 4.93 1x75C1 PRO 72 HB2 -0.01 -0.06 0.07 -0.04 2.28 2.25 1x75C1 PRO 72 HB3 -0.02 0.06 0.09 -0.04 2.02 2.11 1x75C1 PRO 72 HG2 0.00 -0.11 0.17 -0.04 2.03 2.06 1x75C1 PRO 72 HG3 0.00 0.09 0.07 -0.04 2.03 2.15 1x75C1 PRO 72 HD2 -0.03 0.14 0.22 -0.04 3.68 3.97 1x75C1 PRO 72 HD3 -0.02 0.17 0.08 -0.04 3.65 3.84 1x75C1 VAL 73 H -0.04 1.11 0.35 -0.55 8.24 9.11 1x75C1 VAL 73 HA -0.05 0.04 0.25 -0.75 4.13 3.61 1x75C1 VAL 73 HB -0.04 0.05 0.06 -0.04 2.12 2.14 1x75C1 VAL 73 HG13 -0.05 0.01 -0.16 -0.04 0.97 0.73 1x75C1 VAL 73 HG23 -0.02 0.03 0.05 -0.04 0.95 0.97 1x75C1 SER 74 H -0.01 0.04 -0.47 -0.55 8.46 7.47 1x75C1 SER 74 HA 0.00 0.09 0.37 -0.75 4.49 4.20 1x75C1 SER 74 HB2 0.01 0.01 0.06 -0.04 3.95 3.99 1x75C1 SER 74 HB3 0.00 -0.04 0.07 -0.04 3.93 3.91 1x75C1 VAL 75 H 0.01 0.85 -0.21 -0.55 8.24 8.35 1x75C1 VAL 75 HA 0.07 0.05 0.67 -0.75 4.13 4.17 1x75C1 VAL 75 HB 0.05 0.10 0.00 -0.04 2.12 2.24 1x75C1 VAL 75 HG13 0.24 -0.03 -0.10 -0.04 0.97 1.04 1x75C1 VAL 75 HG23 0.05 -0.02 -0.05 -0.04 0.95 0.89 1x75C1 ILE 76 H 0.02 0.24 -0.22 -0.55 8.25 7.74 1x75C1 ILE 76 HA 0.18 -0.03 0.43 -0.75 4.18 4.00 1x75C1 ILE 76 HB -0.05 0.16 0.16 -0.04 1.89 2.11 1x75C1 ILE 76 HG12 0.23 -0.04 -0.16 -0.04 1.49 1.47 1x75C1 ILE 76 HG13 -0.03 -0.01 -0.19 -0.04 1.21 0.94 1x75C1 ILE 76 HG23 -0.26 0.02 -0.20 -0.04 0.93 0.45 1x75C1 ILE 76 HD13 -0.15 -0.01 -0.13 -0.04 0.88 0.55 1x75C1 GLY 77 H 0.05 0.66 0.34 -0.55 8.43 8.93 1x75C1 GLY 77 HA2 0.04 0.26 0.49 -0.51 4.01 4.29 1x75C1 GLY 77 HA3 0.04 -0.09 0.22 -0.51 4.01 3.67 1x75C1 GLU 78 H 0.01 0.12 0.11 -0.55 8.60 8.29 1x75C1 GLU 79 H 0.05 0.13 0.14 -0.55 8.60 8.37 1x75C1 GLU 79 HA -0.47 0.07 0.40 -0.75 4.29 3.54 1x75C1 GLU 79 HB2 0.00 0.04 0.10 -0.04 2.09 2.19 1x75C1 GLU 79 HB3 -0.07 -0.02 0.13 -0.04 1.99 1.99 1x75C1 GLU 79 HG2 -0.23 -0.07 -0.15 -0.04 2.34 1.85 1x75C1 GLU 79 HG3 -0.52 0.03 0.00 -0.04 2.34 1.81 1x75C1 VAL 80 H -0.35 0.67 0.46 -0.55 8.24 8.47 1x75C1 VAL 80 HA -0.12 0.19 1.00 -0.75 4.13 4.44 1x75C1 VAL 80 HB -0.22 0.07 0.01 -0.04 2.12 1.93 1x75C1 VAL 80 HG13 -0.12 -0.03 0.06 -0.04 0.97 0.84 1x75C1 VAL 80 HG23 -0.11 0.09 -0.21 -0.04 0.95 0.68 1x75C1 ALA 81 H -0.26 0.24 0.27 -0.55 8.40 8.10 1x75C1 ALA 81 HA -0.10 0.07 0.41 -0.75 4.34 3.95 1x75C1 ALA 81 HB3 -0.14 0.07 0.03 -0.04 1.41 1.33 1x75C1 ASP 82 H -0.04 0.28 0.20 -0.55 8.40 8.29 1x75C1 ASP 82 HA -0.03 0.21 0.98 -0.75 4.63 5.04 1x75C1 ASP 82 HB2 -0.03 0.05 -0.06 -0.04 2.71 2.63 1x75C1 ASP 82 HB3 -0.00 0.01 0.16 -0.04 2.70 2.83 1x75C1 LEU 83 H 0.05 0.89 0.27 -0.55 8.37 9.03 1x75C1 LEU 83 HA 0.13 0.20 0.95 -0.75 4.35 4.87 1x75C1 LEU 83 HB2 0.02 0.11 0.06 -0.04 1.64 1.79 1x75C1 LEU 83 HB3 -0.12 -0.06 0.15 -0.04 1.64 1.58 1x75C1 LEU 83 HG -0.03 -0.04 -0.27 -0.04 1.64 1.26 1x75C1 LEU 83 HD13 -0.02 0.01 -0.17 -0.04 0.93 0.71 1x75C1 LEU 83 HD23 0.07 0.03 -0.10 -0.04 0.89 0.85 1x75C1 SER 84 H 0.05 0.17 -0.14 -0.55 8.46 8.00 1x75C1 SER 84 HA -0.60 0.11 0.45 -0.75 4.49 3.70 1x75C1 SER 84 HB2 0.01 0.02 0.02 -0.04 3.95 3.95 1x75C1 SER 84 HB3 -0.09 0.02 0.07 -0.04 3.93 3.90 1x75C1 HIS 85 H 0.18 0.15 -0.32 -0.55 8.41 7.87 1x75C1 HIS 85 HA -0.11 0.12 0.52 -0.75 4.63 4.40 1x75C1 HIS 85 HB2 -0.05 0.04 0.15 -0.04 3.26 3.35 1x75C1 HIS 85 HB3 -0.06 0.01 0.07 -0.04 3.20 3.18 1x75C1 HIS 85 HD2 -0.02 0.00 -0.07 -0.04 6.97 6.84 1x75C1 HIS 85 HE1 -0.02 0.12 0.15 -0.04 7.75 7.96 1x75C1 ARG 86 H -0.50 0.41 -0.60 -0.55 8.46 7.22 1x75C1 ARG 86 HA -0.25 0.19 0.83 -0.75 4.34 4.36 1x75C1 ARG 86 HB2 -0.33 0.20 0.08 -0.04 1.90 1.80 1x75C1 ARG 86 HB3 -0.17 -0.06 0.16 -0.04 1.80 1.69 1x75C1 ARG 86 HG2 -1.10 -0.08 -0.17 -0.04 1.67 0.28 1x75C1 ARG 86 HG3 -0.20 0.03 0.01 -0.04 1.67 1.46 1x75C1 ARG 86 HD2 -0.17 0.12 0.08 -0.04 3.22 3.21 1x75C1 ARG 86 HD3 -0.03 -0.00 0.01 -0.04 3.22 3.15 1x75C1 GLU 87 H -0.43 0.37 -0.22 -0.55 8.60 7.79 1x75C1 GLU 87 HA -0.57 0.06 0.40 -0.75 4.29 3.42 1x75C1 GLU 87 HB2 -1.24 0.07 0.20 -0.04 2.09 1.08 1x75C1 GLU 87 HB3 -0.35 0.03 0.19 -0.04 1.99 1.81 1x75C1 GLU 87 HG2 -0.06 -0.01 -0.26 -0.04 2.34 1.97 1x75C1 GLU 87 HG3 0.15 -0.03 -0.04 -0.04 2.34 2.38 1x75C1 ASN 88 H -0.12 0.17 -0.10 -0.55 8.53 7.93 1x75C1 ASN 88 HA -0.01 0.07 0.39 -0.75 4.76 4.45 1x75C1 ASN 88 HB2 -0.04 0.02 0.04 -0.04 2.88 2.85 1x75C1 ASN 88 HB3 -0.02 0.05 0.00 -0.04 2.79 2.78 1x75C1 ASN 88 HD21 -0.03 0.03 0.00 -0.04 7.03 6.99 1x75C1 ASN 88 HD22 -0.04 0.02 0.01 -0.04 7.74 7.69 1x75C1 ASP 89 H -0.06 0.17 -0.38 -0.55 8.40 7.58 1x75C1 ASP 89 HA -0.00 0.09 0.53 -0.75 4.63 4.49 1x75C1 ASP 89 HB2 -0.04 0.12 0.14 -0.04 2.71 2.88 1x75C1 ASP 89 HB3 -0.00 0.06 0.06 -0.04 2.70 2.78 1x75C1 ILE 90 H -0.01 0.49 -0.01 -0.55 8.25 8.17 1x75C1 ILE 90 HA 0.06 0.09 0.47 -0.75 4.18 4.05 1x75C1 ILE 90 HB 0.21 0.08 0.16 -0.04 1.89 2.30 1x75C1 ILE 90 HG12 0.07 -0.01 -0.03 -0.04 1.49 1.48 1x75C1 ILE 90 HG13 0.00 0.15 0.02 -0.04 1.21 1.35 1x75C1 ILE 90 HG23 0.18 -0.01 -0.10 -0.04 0.93 0.95 1x75C1 ILE 90 HD13 0.16 -0.02 -0.11 -0.04 0.88 0.86 1x75C1 LYS 91 H 0.08 0.60 -0.06 -0.55 8.42 8.48 1x75C1 LYS 91 HA 0.11 0.03 0.49 -0.75 4.32 4.20 1x75C1 LYS 91 HB2 0.05 0.06 0.08 -0.04 1.87 2.03 1x75C1 LYS 91 HB3 0.05 -0.04 0.06 -0.04 1.79 1.82 1x75C1 ASN 92 H 0.03 0.32 -0.45 -0.55 8.53 7.88 1x75C1 ASN 92 HA 0.03 0.02 0.65 -0.75 4.76 4.70 1x75C1 ASN 92 HB2 0.01 0.13 0.17 -0.04 2.88 3.15 1x75C1 ASN 92 HB3 0.01 -0.02 0.02 -0.04 2.79 2.77 1x75C1 ASN 92 HD21 -0.02 -0.05 -0.02 -0.04 7.03 6.90 1x75C1 ASN 92 HD22 -0.01 -0.05 0.01 -0.04 7.74 7.66 1x75C1 ALA 93 H 0.04 0.36 -0.16 -0.55 8.40 8.10 1x75C1 ALA 93 HA -0.02 0.12 0.51 -0.75 4.34 4.19 1x75C1 ALA 93 HB3 0.00 0.08 0.22 -0.04 1.41 1.68 1x75C1 ILE 94 H 0.09 0.56 -0.03 -0.55 8.25 8.32 1x75C1 ILE 94 HA 0.17 0.05 0.35 -0.75 4.18 4.00 1x75C1 ILE 94 HB 0.17 -0.00 0.13 -0.04 1.89 2.15 1x75C1 ILE 94 HG12 0.14 -0.02 0.03 -0.04 1.49 1.60 1x75C1 ILE 94 HG13 0.11 0.33 0.16 -0.04 1.21 1.77 1x75C1 ILE 94 HG23 0.34 -0.01 -0.11 -0.04 0.93 1.10 1x75C1 ILE 94 HD13 0.10 -0.04 -0.03 -0.04 0.88 0.87 1x75C1 ASN 95 H 0.17 0.56 -0.20 -0.55 8.53 8.51 1x75C1 ASN 95 HA 0.69 0.00 0.40 -0.75 4.76 5.10 1x75C1 ASN 95 HB2 0.01 0.18 0.22 -0.04 2.88 3.26 1x75C1 ASN 95 HB3 0.06 0.03 0.18 -0.04 2.79 3.01 1x75C1 ASN 95 HD21 -0.24 0.01 -0.05 -0.04 7.03 6.71 1x75C1 ASN 95 HD22 -0.02 -0.04 -0.11 -0.04 7.74 7.53 1x75C1 LEU 96 H 0.11 0.79 -0.30 -0.55 8.37 8.42 1x75C1 LEU 96 HA 0.12 -0.29 0.25 -0.75 4.35 3.67 1x75C1 LEU 96 HB2 0.04 0.30 0.12 -0.04 1.64 2.06 1x75C1 LEU 96 HB3 -0.01 0.18 0.06 -0.04 1.64 1.83 1x75C1 LEU 96 HG -0.01 -0.04 -0.10 -0.04 1.64 1.45 1x75C1 LEU 96 HD13 0.03 -0.01 -0.42 -0.04 0.93 0.49 1x75C1 LEU 96 HD23 -0.01 -0.02 -0.18 -0.04 0.89 0.64 1x75C1 MET 97 H 0.03 0.44 -0.52 -0.55 8.47 7.86 1x75C1 MET 97 HA -0.22 0.07 0.54 -0.75 4.52 4.15 1x75C1 MET 97 HB2 -0.26 0.07 0.09 -0.04 2.15 2.01 1x75C1 MET 97 HB3 -0.61 0.14 0.17 -0.04 2.03 1.69 1x75C1 MET 97 HG2 -1.00 -0.01 -0.05 -0.04 2.63 1.53 1x75C1 MET 97 HG3 -0.72 -0.02 -0.04 -0.04 2.56 1.74 1x75C1 PHE 98 H 0.07 0.33 0.05 -0.55 8.34 8.24 1x75C1 PHE 98 HA -0.22 0.17 0.78 -0.75 4.62 4.60 1x75C1 PHE 98 HB2 -0.78 0.02 0.07 -0.04 3.15 2.42 1x75C1 PHE 98 HB3 -0.76 -0.03 0.11 -0.04 3.06 2.34 1x75C1 PHE 98 HD2 -0.06 0.09 0.02 -0.04 7.28 7.29 1x75C1 PHE 98 HE2 -0.03 -0.02 -0.01 -0.04 7.38 7.28 1x75C1 PHE 98 HZ -0.03 0.01 -0.03 -0.04 7.32 7.23 1x75C1 TRP 99 H 0.30 0.25 -0.01 -0.55 7.97 7.97 1x75C1 TRP 99 HA 0.05 0.19 0.85 -0.75 4.62 4.95 1x75C1 TRP 99 HB2 0.05 0.24 0.10 -0.04 3.23 3.58 1x75C1 TRP 99 HB3 0.03 -0.08 0.05 -0.04 3.23 3.19 1x75C1 TRP 99 HD1 0.03 -0.01 0.03 -0.04 7.22 7.24 1x75C1 TRP 99 HE1 0.02 -0.02 -0.01 -0.04 10.20 10.15 1x75C1 TRP 99 HE3 0.16 0.17 0.19 -0.04 7.59 8.08 1x75C1 TRP 99 HZ2 -0.00 -0.01 -0.02 -0.04 7.44 7.37 1x75C1 TRP 99 HZ3 0.09 -0.00 -0.06 -0.04 7.13 7.12 1x75C1 TRP 99 HH2 -0.04 -0.02 -0.02 -0.04 7.19 7.07 1x75C1 GLY 100 H 0.11 0.18 -0.26 -0.55 8.43 7.92 1x75C1 GLY 100 HA2 0.03 0.29 0.44 -0.51 4.01 4.26 1x75C1 GLY 100 HA3 0.06 0.04 0.44 -0.51 4.01 4.04 1x75C1 ILE 101 H 0.17 -0.00 -0.63 -0.55 8.25 7.25 1x75C1 ILE 101 HA 0.04 0.25 0.70 -0.75 4.18 4.42 1x75C1 ILE 101 HB 0.06 -0.01 -0.07 -0.04 1.89 1.82 1x75C1 ILE 101 HG12 0.05 0.08 -0.19 -0.04 1.49 1.39 1x75C1 ILE 101 HG13 0.09 0.12 -0.64 -0.04 1.21 0.75 1x75C1 ILE 101 HG23 0.02 -0.01 0.01 -0.04 0.93 0.90 1x75C1 ILE 101 HD13 0.05 -0.02 -0.05 -0.04 0.88 0.82