============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 3 0.840 21.303 42.876 17.253 -99.200 -91.000 HIS 4 0.900 22.708 50.929 16.908 -99.200 -91.000 TYR 10 0.840 26.025 43.254 12.125 -99.200 -91.000 PHE 14 1.000 29.893 37.446 15.905 -99.200 -91.000 TRP 26 1.040 24.379 36.068 3.706 -99.200 -91.000 TRP6 26 1.020 22.333 35.528 4.770 -99.200 -91.000 HIS 32 0.900 21.601 24.360 6.125 -99.200 -91.000 TRP 33 1.040 17.638 25.953 -3.206 -99.200 -91.000 TRP6 33 1.020 15.543 26.982 -2.834 -99.200 -91.000 HIS 34 0.900 20.357 31.069 0.823 -99.200 -91.000 TYR 40 0.840 15.870 35.506 -5.989 -99.200 -91.000 TYR 41 0.840 15.750 38.873 0.717 -99.200 -91.000 TYR 50 0.840 31.233 39.658 6.362 -99.200 -91.000 TRP 61 1.040 18.097 36.053 9.771 -99.200 -91.000 TRP6 61 1.020 18.125 34.685 7.840 -99.200 -91.000 TYR 63 0.840 19.282 30.364 5.050 -99.200 -91.000 TRP 71 1.040 16.269 29.931 10.095 -99.200 -91.000 TRP6 71 1.020 15.925 31.745 11.573 -99.200 -91.000 TYR 73 0.840 16.803 34.329 15.940 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i71A1 ASP 0 HA 0.02 -0.05 0.21 -0.75 4.63 4.05 1i71A1 ASP 0 HB2 0.08 -0.02 0.07 -0.04 2.71 2.80 1i71A1 ASP 0 HB3 -0.00 -0.02 -0.04 -0.04 2.70 2.60 1i71A1 CYS 1 H 0.07 0.18 0.18 -0.55 8.50 8.39 1i71A1 CYS 1 HA -0.13 0.14 0.65 -0.75 4.58 4.48 1i71A1 CYS 1 HB2 -0.27 0.04 -0.05 -0.04 2.97 2.65 1i71A1 CYS 1 HB3 -0.15 0.13 -0.25 -0.04 2.97 2.66 1i71A1 TYR 2 H -0.46 0.47 0.27 -0.55 8.29 8.01 1i71A1 TYR 2 HA 0.10 0.18 0.97 -0.75 4.56 5.06 1i71A1 TYR 2 HB2 0.01 -0.09 0.08 -0.04 3.06 3.02 1i71A1 TYR 2 HB3 -0.37 0.03 -0.11 -0.04 2.98 2.50 1i71A1 TYR 2 HD2 -0.15 -0.06 -0.41 -0.04 7.15 6.48 1i71A1 TYR 2 HE2 -0.08 0.27 -0.34 -0.04 6.85 6.65 1i71A1 HIS 3 H 0.32 0.14 0.14 -0.55 8.41 8.46 1i71A1 HIS 3 HA -0.05 0.21 0.98 -0.75 4.63 5.01 1i71A1 HIS 3 HB2 0.08 -0.04 0.09 -0.04 3.26 3.35 1i71A1 HIS 3 HB3 0.04 0.03 -0.01 -0.04 3.20 3.21 1i71A1 HIS 3 HD2 0.06 -0.00 -0.09 -0.04 6.97 6.89 1i71A1 HIS 3 HE1 -0.01 0.05 -0.06 -0.04 7.75 7.68 1i71A1 GLY 4 H 0.06 0.19 0.16 -0.55 8.43 8.30 1i71A1 GLY 4 HA2 0.08 0.09 0.36 -0.51 4.01 4.03 1i71A1 GLY 4 HA3 0.12 -0.01 0.45 -0.51 4.01 4.06 1i71A1 ASP 5 H 0.12 0.09 0.21 -0.55 8.40 8.27 1i71A1 ASP 5 HA 0.13 0.48 0.66 -0.75 4.63 5.14 1i71A1 ASP 5 HB2 0.07 0.31 0.11 -0.04 2.71 3.16 1i71A1 ASP 5 HB3 0.07 -0.06 0.08 -0.04 2.70 2.75 1i71A1 GLY 6 H 0.23 0.44 -0.29 -0.55 8.43 8.27 1i71A1 GLY 6 HA2 0.22 -0.09 0.26 -0.51 4.01 3.89 1i71A1 GLY 6 HA3 -0.12 0.13 0.31 -0.51 4.01 3.82 1i71A1 GLN 7 H 0.09 0.04 -0.27 -0.55 8.47 7.79 1i71A1 GLN 7 HA 0.04 0.30 0.44 -0.75 4.36 4.39 1i71A1 GLN 7 HB2 0.06 -0.15 0.06 -0.04 2.15 2.08 1i71A1 GLN 7 HB3 0.04 0.06 0.03 -0.04 2.02 2.11 1i71A1 GLN 7 HG2 0.07 0.29 0.03 -0.04 2.40 2.75 1i71A1 GLN 7 HG3 0.07 -0.10 -0.05 -0.04 2.39 2.27 1i71A1 GLN 7 HE21 0.05 -0.05 0.02 -0.04 6.97 6.95 1i71A1 GLN 7 HE22 0.06 -0.05 0.01 -0.04 7.69 7.67 1i71A1 SER 8 H 0.11 -0.06 -0.29 -0.55 8.46 7.68 1i71A1 SER 8 HA 0.04 0.25 0.60 -0.75 4.49 4.62 1i71A1 SER 8 HB2 0.04 0.02 0.08 -0.04 3.95 4.05 1i71A1 SER 8 HB3 0.05 -0.02 0.02 -0.04 3.93 3.94 1i71A1 TYR 9 H 0.21 0.28 -0.38 -0.55 8.29 7.84 1i71A1 TYR 9 HA 0.07 -0.08 0.44 -0.75 4.56 4.23 1i71A1 TYR 9 HB2 0.11 -0.18 0.14 -0.04 3.06 3.08 1i71A1 TYR 9 HB3 0.00 0.20 0.13 -0.04 2.98 3.27 1i71A1 TYR 9 HD2 0.06 0.17 -0.01 -0.04 7.15 7.33 1i71A1 TYR 9 HE2 0.06 0.11 -0.04 -0.04 6.85 6.94 1i71A1 ARG 10 H -0.42 0.02 0.21 -0.55 8.46 7.71 1i71A1 ARG 10 HA -0.25 0.32 0.84 -0.75 4.34 4.50 1i71A1 ARG 10 HB2 -0.14 -0.08 0.11 -0.04 1.90 1.75 1i71A1 ARG 10 HB3 -0.12 -0.05 0.22 -0.04 1.80 1.82 1i71A1 ARG 10 HG2 -0.07 0.20 -0.46 -0.04 1.67 1.30 1i71A1 ARG 10 HG3 -0.06 -0.10 -0.04 -0.04 1.67 1.43 1i71A1 ARG 10 HD2 -0.07 -0.12 0.04 -0.04 3.22 3.03 1i71A1 ARG 10 HD3 -0.09 0.27 0.07 -0.04 3.22 3.43 1i71A1 GLY 11 H -2.06 0.02 0.02 -0.55 8.43 5.87 1i71A1 GLY 11 HA2 -0.32 0.10 0.53 -0.51 4.01 3.82 1i71A1 GLY 11 HA3 -0.45 -0.05 0.38 -0.51 4.01 3.38 1i71A1 SER 12 H -0.14 0.09 0.14 -0.55 8.46 8.00 1i71A1 SER 12 HA -1.49 0.31 0.88 -0.75 4.49 3.44 1i71A1 SER 12 HB2 -0.50 -0.01 0.15 -0.04 3.95 3.54 1i71A1 SER 12 HB3 -0.53 0.04 0.02 -0.04 3.93 3.41 1i71A1 PHE 13 H 0.32 0.04 -0.15 -0.55 8.34 7.99 1i71A1 PHE 13 HA 0.05 0.06 0.44 -0.75 4.62 4.42 1i71A1 PHE 13 HB2 0.14 -0.01 0.04 -0.04 3.15 3.29 1i71A1 PHE 13 HB3 0.11 0.01 -0.05 -0.04 3.06 3.08 1i71A1 PHE 13 HD2 0.04 -0.01 -0.09 -0.04 7.28 7.18 1i71A1 PHE 13 HE2 0.03 0.01 -0.00 -0.04 7.38 7.38 1i71A1 PHE 13 HZ 0.03 0.03 0.01 -0.04 7.32 7.35 1i71A1 SER 14 H -0.65 0.10 0.14 -0.55 8.46 7.50 1i71A1 SER 14 HA 0.06 0.17 0.68 -0.75 4.49 4.64 1i71A1 SER 14 HB2 0.01 0.02 0.18 -0.04 3.95 4.12 1i71A1 SER 14 HB3 0.21 0.08 -0.32 -0.04 3.93 3.86 1i71A1 THR 15 H -0.49 0.15 0.08 -0.55 8.28 7.47 1i71A1 THR 15 HA -0.09 0.33 1.02 -0.75 4.39 4.90 1i71A1 THR 15 HB -0.33 -0.03 0.06 -0.04 4.32 3.98 1i71A1 THR 15 HG23 0.00 0.08 -0.11 -0.04 1.22 1.15 1i71A1 THR 16 H 0.03 0.64 0.15 -0.55 8.28 8.55 1i71A1 THR 16 HA 0.14 0.18 0.61 -0.75 4.39 4.57 1i71A1 THR 16 HB 0.06 0.08 0.05 -0.04 4.32 4.46 1i71A1 THR 16 HG23 0.04 0.09 -0.27 -0.04 1.22 1.04 1i71A1 VAL 17 H 0.10 0.59 0.16 -0.55 8.24 8.54 1i71A1 VAL 17 HA 0.09 0.10 0.31 -0.75 4.13 3.88 1i71A1 VAL 17 HB 0.06 0.01 0.04 -0.04 2.12 2.19 1i71A1 VAL 17 HG13 0.11 0.04 -0.23 -0.04 0.97 0.85 1i71A1 VAL 17 HG23 0.06 0.02 -0.01 -0.04 0.95 0.97 1i71A1 THR 18 H 0.04 -0.03 -0.45 -0.55 8.28 7.28 1i71A1 THR 18 HA 0.02 0.28 0.88 -0.75 4.39 4.82 1i71A1 THR 18 HB 0.00 0.04 0.13 -0.04 4.32 4.45 1i71A1 THR 18 HG23 -0.01 0.01 -0.09 -0.04 1.22 1.09 1i71A1 GLY 19 H 0.05 0.53 -0.28 -0.55 8.43 8.18 1i71A1 GLY 19 HA2 0.03 0.07 0.27 -0.51 4.01 3.87 1i71A1 GLY 19 HA3 0.02 0.13 0.48 -0.51 4.01 4.12 1i71A1 ARG 20 H 0.02 -0.09 -0.27 -0.55 8.46 7.56 1i71A1 ARG 20 HA 0.00 0.16 0.55 -0.75 4.34 4.29 1i71A1 ARG 20 HB2 0.01 -0.08 -0.04 -0.04 1.90 1.75 1i71A1 ARG 20 HB3 0.01 0.02 0.02 -0.04 1.80 1.81 1i71A1 ARG 20 HG2 0.01 0.05 -0.05 -0.04 1.67 1.64 1i71A1 ARG 20 HG3 0.01 0.03 -0.17 -0.04 1.67 1.49 1i71A1 ARG 20 HD2 -0.00 -0.03 -0.08 -0.04 3.22 3.07 1i71A1 ARG 20 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.15 1i71A1 THR 21 H -0.01 0.10 0.18 -0.55 8.28 8.00 1i71A1 THR 21 HA -0.04 0.24 0.86 -0.75 4.39 4.69 1i71A1 THR 21 HB -0.02 -0.08 0.13 -0.04 4.32 4.31 1i71A1 THR 21 HG23 -0.04 0.08 0.02 -0.04 1.22 1.24 1i71A1 CYS 22 H -0.05 0.57 0.27 -0.55 8.50 8.74 1i71A1 CYS 22 HA -0.06 0.08 0.51 -0.75 4.58 4.35 1i71A1 CYS 22 HB2 -0.07 0.04 0.17 -0.04 2.97 3.06 1i71A1 CYS 22 HB3 -0.22 0.12 -0.01 -0.04 2.97 2.82 1i71A1 GLN 23 H -0.15 0.81 0.20 -0.55 8.47 8.78 1i71A1 GLN 23 HA -0.09 0.02 0.54 -0.75 4.36 4.07 1i71A1 GLN 23 HB2 0.03 0.01 -0.43 -0.04 2.15 1.71 1i71A1 GLN 23 HB3 -0.09 -0.04 -0.18 -0.04 2.02 1.67 1i71A1 GLN 23 HG2 -0.08 0.20 -0.23 -0.04 2.40 2.26 1i71A1 GLN 23 HG3 -0.03 0.04 -0.00 -0.04 2.39 2.35 1i71A1 GLN 23 HE21 0.07 0.41 -0.21 -0.04 6.97 7.20 1i71A1 GLN 23 HE22 0.06 0.28 -0.22 -0.04 7.69 7.77 1i71A1 SER 24 H -0.10 0.07 0.11 -0.55 8.46 8.00 1i71A1 SER 24 HA -0.18 0.19 0.31 -0.75 4.49 4.05 1i71A1 SER 24 HB2 -0.06 0.01 0.04 -0.04 3.95 3.90 1i71A1 SER 24 HB3 -0.04 -0.01 0.13 -0.04 3.93 3.96 1i71A1 TRP 25 H 0.00 0.64 0.28 -0.55 7.97 8.34 1i71A1 TRP 25 HA 0.04 0.12 0.42 -0.75 4.62 4.45 1i71A1 TRP 25 HB2 -0.04 -0.02 -0.04 -0.04 3.23 3.08 1i71A1 TRP 25 HB3 0.01 0.08 0.12 -0.04 3.23 3.40 1i71A1 TRP 25 HD1 -0.11 0.08 -0.47 -0.04 7.22 6.68 1i71A1 TRP 25 HE1 -0.10 0.58 -0.08 -0.04 10.20 10.55 1i71A1 TRP 25 HE3 -0.08 0.15 0.10 -0.04 7.59 7.72 1i71A1 TRP 25 HZ2 -0.49 0.12 0.16 -0.04 7.44 7.19 1i71A1 TRP 25 HZ3 -0.39 -0.12 -0.01 -0.04 7.13 6.57 1i71A1 TRP 25 HH2 -1.94 -0.03 -0.06 -0.04 7.19 5.12 1i71A1 SER 26 H 0.11 0.03 -0.28 -0.55 8.46 7.77 1i71A1 SER 26 HA 0.06 0.12 0.66 -0.75 4.49 4.58 1i71A1 SER 26 HB2 0.01 -0.01 0.12 -0.04 3.95 4.02 1i71A1 SER 26 HB3 0.04 -0.02 0.06 -0.04 3.93 3.98 1i71A1 SER 27 H 0.06 0.38 -0.43 -0.55 8.46 7.93 1i71A1 SER 27 HA 0.00 0.09 0.80 -0.75 4.49 4.63 1i71A1 SER 27 HB2 -0.00 -0.08 0.03 -0.04 3.95 3.86 1i71A1 SER 27 HB3 -0.00 0.19 0.09 -0.04 3.93 4.17 1i71A1 MET 28 H 0.00 0.09 0.10 -0.55 8.47 8.12 1i71A1 MET 28 HA -0.06 0.33 0.78 -0.75 4.52 4.82 1i71A1 MET 28 HB2 0.08 -0.03 0.01 -0.04 2.15 2.17 1i71A1 MET 28 HB3 0.19 -0.06 0.12 -0.04 2.03 2.24 1i71A1 MET 28 HG2 -0.09 0.02 -0.16 -0.04 2.63 2.37 1i71A1 MET 28 HG3 0.05 -0.03 -0.00 -0.04 2.56 2.54 1i71A1 MET 28 HE3 -0.66 -0.02 -0.33 -0.04 2.10 1.06 1i71A1 THR 29 H 0.01 0.11 -0.17 -0.55 8.28 7.68 1i71A1 THR 29 HA -0.01 0.18 0.68 -0.75 4.39 4.48 1i71A1 THR 29 HB -0.01 -0.03 0.02 -0.04 4.32 4.26 1i71A1 THR 29 HG23 -0.03 0.03 -0.08 -0.04 1.22 1.10 1i71A1 PRO 30 HA -0.11 0.02 0.32 -0.51 4.44 4.16 1i71A1 PRO 30 HB2 -0.38 0.01 0.01 -0.04 2.28 1.88 1i71A1 PRO 30 HB3 -0.14 -0.01 0.06 -0.04 2.02 1.88 1i71A1 PRO 30 HG2 -0.57 0.19 -0.16 -0.04 2.03 1.45 1i71A1 PRO 30 HG3 -0.12 0.06 -0.28 -0.04 2.03 1.64 1i71A1 PRO 30 HD2 -0.03 0.14 0.31 -0.04 3.68 4.05 1i71A1 PRO 30 HD3 -0.06 0.05 0.08 -0.04 3.65 3.68 1i71A1 HIS 31 H -0.04 0.17 -0.41 -0.55 8.41 7.58 1i71A1 HIS 31 HA 0.10 0.16 1.06 -0.75 4.63 5.20 1i71A1 HIS 31 HB2 -0.04 -0.01 -0.04 -0.04 3.26 3.14 1i71A1 HIS 31 HB3 0.03 0.01 -0.06 -0.04 3.20 3.14 1i71A1 HIS 31 HD2 0.11 -0.02 -0.04 -0.04 6.97 6.97 1i71A1 HIS 31 HE1 0.06 0.26 -0.21 -0.04 7.75 7.82 1i71A1 TRP 32 H 0.34 0.10 0.15 -0.55 7.97 8.01 1i71A1 TRP 32 HA -0.01 0.07 0.65 -0.75 4.62 4.58 1i71A1 TRP 32 HB2 0.01 0.05 0.12 -0.04 3.23 3.37 1i71A1 TRP 32 HB3 0.03 -0.05 0.13 -0.04 3.23 3.30 1i71A1 TRP 32 HD1 -0.02 -0.00 0.04 -0.04 7.22 7.20 1i71A1 TRP 32 HE1 -0.00 -0.02 -0.01 -0.04 10.20 10.12 1i71A1 TRP 32 HE3 0.04 -0.01 -0.29 -0.04 7.59 7.29 1i71A1 TRP 32 HZ2 0.02 -0.01 -0.07 -0.04 7.44 7.35 1i71A1 TRP 32 HZ3 0.04 -0.03 -0.11 -0.04 7.13 7.00 1i71A1 TRP 32 HH2 0.02 -0.02 -0.09 -0.04 7.19 7.06 1i71A1 HIS 33 H -1.25 0.32 0.24 -0.55 8.41 7.17 1i71A1 HIS 33 HA -0.57 0.08 0.53 -0.75 4.63 3.92 1i71A1 HIS 33 HB2 -0.28 -0.15 0.08 -0.04 3.26 2.88 1i71A1 HIS 33 HB3 -0.84 0.16 -0.41 -0.04 3.20 2.07 1i71A1 HIS 33 HD2 -0.42 0.29 -0.09 -0.04 6.97 6.71 1i71A1 HIS 33 HE1 0.23 0.38 0.02 -0.04 7.75 8.33 1i71A1 GLN 34 H -0.05 0.15 0.07 -0.55 8.47 8.10 1i71A1 GLN 34 HA -0.17 0.25 0.89 -0.75 4.36 4.58 1i71A1 GLN 34 HB2 -0.00 0.01 0.06 -0.04 2.15 2.18 1i71A1 GLN 34 HB3 -0.03 -0.00 0.19 -0.04 2.02 2.13 1i71A1 GLN 34 HG2 -0.19 0.08 -0.10 -0.04 2.40 2.15 1i71A1 GLN 34 HG3 -0.56 -0.06 -0.30 -0.04 2.39 1.42 1i71A1 GLN 34 HE21 0.10 -0.00 -0.02 -0.04 6.97 7.01 1i71A1 GLN 34 HE22 0.21 0.01 -0.03 -0.04 7.69 7.85 1i71A1 ARG 35 H 0.73 0.16 -0.18 -0.55 8.46 8.61 1i71A1 ARG 35 HA 0.14 0.16 0.73 -0.75 4.34 4.62 1i71A1 ARG 35 HB2 0.70 -0.02 0.12 -0.04 1.90 2.66 1i71A1 ARG 35 HB3 0.09 0.06 0.13 -0.04 1.80 2.04 1i71A1 ARG 35 HG2 0.17 0.01 -0.04 -0.04 1.67 1.77 1i71A1 ARG 35 HG3 -0.64 0.06 -0.04 -0.04 1.67 1.01 1i71A1 ARG 35 HD2 0.30 -0.09 -0.24 -0.04 3.22 3.14 1i71A1 ARG 35 HD3 0.53 -0.00 -0.05 -0.04 3.22 3.65 1i71A1 THR 36 H 0.32 0.28 -0.20 -0.55 8.28 8.14 1i71A1 THR 36 HA 0.13 0.37 0.84 -0.75 4.39 4.97 1i71A1 THR 36 HB -0.08 -0.07 0.09 -0.04 4.32 4.22 1i71A1 THR 36 HG23 -0.10 0.08 -0.19 -0.04 1.22 0.96 1i71A1 THR 37 H -0.02 0.23 0.09 -0.55 8.28 8.04 1i71A1 THR 37 HA -0.03 0.16 0.21 -0.75 4.39 3.98 1i71A1 THR 37 HB -0.04 0.04 0.01 -0.04 4.32 4.29 1i71A1 THR 37 HG23 -0.04 -0.01 0.05 -0.04 1.22 1.17 1i71A1 GLU 38 H -0.16 0.03 -0.31 -0.55 8.60 7.62 1i71A1 GLU 38 HA -0.12 0.10 0.40 -0.75 4.29 3.92 1i71A1 GLU 38 HB2 -0.23 0.00 0.06 -0.04 2.09 1.87 1i71A1 GLU 38 HB3 -0.58 -0.06 0.04 -0.04 1.99 1.35 1i71A1 GLU 38 HG2 -0.53 0.05 -0.35 -0.04 2.34 1.47 1i71A1 GLU 38 HG3 -0.16 0.01 -0.01 -0.04 2.34 2.15 1i71A1 TYR 39 H -0.16 0.06 -0.22 -0.55 8.29 7.42 1i71A1 TYR 39 HA -0.08 0.13 0.66 -0.75 4.56 4.51 1i71A1 TYR 39 HB2 0.17 0.06 0.16 -0.04 3.06 3.40 1i71A1 TYR 39 HB3 -0.13 -0.00 0.13 -0.04 2.98 2.94 1i71A1 TYR 39 HD2 0.00 0.15 0.01 -0.04 7.15 7.27 1i71A1 TYR 39 HE2 -0.02 0.01 -0.01 -0.04 6.85 6.79 1i71A1 TYR 40 H 0.18 0.38 -0.25 -0.55 8.29 8.05 1i71A1 TYR 40 HA -0.00 0.19 0.82 -0.75 4.56 4.82 1i71A1 TYR 40 HB2 -0.10 0.03 0.03 -0.04 3.06 2.99 1i71A1 TYR 40 HB3 -0.10 -0.08 0.13 -0.04 2.98 2.90 1i71A1 TYR 40 HD2 0.03 0.03 -0.00 -0.04 7.15 7.17 1i71A1 TYR 40 HE2 0.07 0.11 -0.06 -0.04 6.85 6.93 1i71A1 PRO 41 HA -0.01 0.10 0.50 -0.51 4.44 4.52 1i71A1 PRO 41 HB2 -0.01 -0.03 0.03 -0.04 2.28 2.23 1i71A1 PRO 41 HB3 -0.02 0.09 0.13 -0.04 2.02 2.18 1i71A1 PRO 41 HG2 -0.01 -0.04 0.01 -0.04 2.03 1.95 1i71A1 PRO 41 HG3 -0.02 0.04 0.03 -0.04 2.03 2.04 1i71A1 PRO 41 HD2 -0.04 0.17 -0.11 -0.04 3.68 3.67 1i71A1 PRO 41 HD3 -0.01 0.30 -0.32 -0.04 3.65 3.58 1i71A1 ASN 42 H 0.01 0.12 -0.40 -0.55 8.53 7.72 1i71A1 ASN 42 HA -0.02 0.20 0.90 -0.75 4.76 5.09 1i71A1 ASN 42 HB2 0.00 0.03 0.03 -0.04 2.88 2.90 1i71A1 ASN 42 HB3 -0.01 0.02 0.16 -0.04 2.79 2.93 1i71A1 ASN 42 HD21 -0.01 -0.00 -0.05 -0.04 7.03 6.93 1i71A1 ASN 42 HD22 -0.01 0.03 -0.02 -0.04 7.74 7.70 1i71A1 GLY 43 H -0.01 0.46 -0.21 -0.55 8.43 8.11 1i71A1 GLY 43 HA2 -0.06 0.24 0.69 -0.51 4.01 4.37 1i71A1 GLY 43 HA3 -0.11 -0.01 0.29 -0.51 4.01 3.67 1i71A1 GLY 44 H -0.08 0.09 -0.21 -0.55 8.43 7.68 1i71A1 GLY 44 HA2 -0.08 -0.02 0.21 -0.51 4.01 3.61 1i71A1 GLY 44 HA3 -0.09 0.14 0.33 -0.51 4.01 3.88 1i71A1 LEU 45 H -0.23 0.05 -0.27 -0.55 8.37 7.37 1i71A1 LEU 45 HA -0.76 0.24 0.44 -0.75 4.35 3.51 1i71A1 LEU 45 HB2 -0.28 -0.14 0.00 -0.04 1.64 1.18 1i71A1 LEU 45 HB3 -0.76 0.05 -0.03 -0.04 1.64 0.86 1i71A1 LEU 45 HG -0.45 -0.07 -0.21 -0.04 1.64 0.87 1i71A1 LEU 45 HD13 -0.50 0.04 -0.36 -0.04 0.93 0.07 1i71A1 LEU 45 HD23 -1.65 0.05 -0.17 -0.04 0.89 -0.92 1i71A1 THR 46 H -0.04 0.55 0.19 -0.55 8.28 8.43 1i71A1 THR 46 HA -0.01 0.08 0.83 -0.75 4.39 4.54 1i71A1 THR 46 HB 0.06 0.06 0.00 -0.04 4.32 4.41 1i71A1 THR 46 HG23 -0.04 -0.02 -0.01 -0.04 1.22 1.11 1i71A1 ARG 47 H -0.06 0.10 0.14 -0.55 8.46 8.08 1i71A1 ARG 47 HA -0.11 -0.00 0.36 -0.75 4.34 3.84 1i71A1 ARG 47 HB2 -1.05 0.13 -0.05 -0.04 1.90 0.89 1i71A1 ARG 47 HB3 -0.36 -0.00 0.17 -0.04 1.80 1.57 1i71A1 ARG 47 HG2 -0.16 0.00 0.07 -0.04 1.67 1.54 1i71A1 ARG 47 HG3 -0.26 -0.03 -0.04 -0.04 1.67 1.30 1i71A1 ARG 47 HD2 -0.38 0.05 -0.03 -0.04 3.22 2.82 1i71A1 ARG 47 HD3 -0.17 0.01 0.01 -0.04 3.22 3.03 1i71A1 ASN 48 H -0.31 0.12 0.13 -0.55 8.53 7.92 1i71A1 ASN 48 HA -0.33 0.21 0.72 -0.75 4.76 4.61 1i71A1 ASN 48 HB2 -0.19 0.07 -0.48 -0.04 2.88 2.24 1i71A1 ASN 48 HB3 -0.15 -0.15 -0.33 -0.04 2.79 2.12 1i71A1 ASN 48 HD21 -0.03 -0.08 0.03 -0.04 7.03 6.91 1i71A1 ASN 48 HD22 -0.07 0.50 0.07 -0.04 7.74 8.20 1i71A1 TYR 49 H 0.06 0.44 0.04 -0.55 8.29 8.28 1i71A1 TYR 49 HA 0.13 0.10 0.41 -0.75 4.56 4.44 1i71A1 TYR 49 HB2 0.15 0.03 0.09 -0.04 3.06 3.29 1i71A1 TYR 49 HB3 0.15 0.18 0.01 -0.04 2.98 3.28 1i71A1 TYR 49 HD2 0.04 0.06 -0.15 -0.04 7.15 7.07 1i71A1 TYR 49 HE2 0.02 -0.02 -0.03 -0.04 6.85 6.77 1i71A1 CYS 50 H 0.34 0.62 0.24 -0.55 8.50 9.15 1i71A1 CYS 50 HA 0.20 0.13 0.35 -0.75 4.58 4.51 1i71A1 CYS 50 HB2 0.31 -0.07 -0.02 -0.04 2.97 3.14 1i71A1 CYS 50 HB3 0.12 -0.09 -0.20 -0.04 2.97 2.76 1i71A1 ARG 51 H -0.03 0.58 0.43 -0.55 8.46 8.88 1i71A1 ARG 51 HA 0.03 0.18 0.70 -0.75 4.34 4.50 1i71A1 ARG 51 HB2 -0.66 -0.08 -0.01 -0.04 1.90 1.10 1i71A1 ARG 51 HB3 -0.40 -0.01 0.03 -0.04 1.80 1.38 1i71A1 ARG 51 HG2 0.12 0.11 -0.86 -0.04 1.67 0.99 1i71A1 ARG 51 HG3 -0.39 -0.11 -0.16 -0.04 1.67 0.97 1i71A1 ARG 51 HD2 -0.16 0.12 0.07 -0.04 3.22 3.21 1i71A1 ARG 51 HD3 0.02 0.07 0.13 -0.04 3.22 3.40 1i71A1 ASN 52 H -0.13 0.39 -0.02 -0.55 8.53 8.22 1i71A1 ASN 52 HA -0.05 0.07 0.72 -0.75 4.76 4.74 1i71A1 ASN 52 HB2 0.07 -0.00 -0.43 -0.04 2.88 2.48 1i71A1 ASN 52 HB3 0.04 0.04 -0.33 -0.04 2.79 2.50 1i71A1 ASN 52 HD21 0.13 0.10 -0.20 -0.04 7.03 7.02 1i71A1 ASN 52 HD22 0.09 0.41 -0.29 -0.04 7.74 7.90 1i71A1 PRO 53 HA -0.08 0.19 0.56 -0.51 4.44 4.61 1i71A1 PRO 53 HB2 -0.66 -0.01 0.03 -0.04 2.28 1.60 1i71A1 PRO 53 HB3 -0.51 0.08 0.05 -0.04 2.02 1.60 1i71A1 PRO 53 HG2 -0.28 -0.04 -0.08 -0.04 2.03 1.59 1i71A1 PRO 53 HG3 -0.90 0.06 -0.05 -0.04 2.03 1.10 1i71A1 PRO 53 HD2 -0.54 0.09 -0.07 -0.04 3.68 3.13 1i71A1 PRO 53 HD3 -0.77 0.15 -0.24 -0.04 3.65 2.75 1i71A1 ASP 54 H 0.18 -0.05 -0.47 -0.55 8.40 7.51 1i71A1 ASP 54 HA 0.18 0.26 0.84 -0.75 4.63 5.15 1i71A1 ASP 54 HB2 0.13 -0.05 0.08 -0.04 2.71 2.83 1i71A1 ASP 54 HB3 0.08 -0.04 0.13 -0.04 2.70 2.83 1i71A1 ALA 55 H 0.06 0.09 0.02 -0.55 8.40 8.02 1i71A1 ALA 55 HA 0.08 0.29 0.86 -0.75 4.34 4.81 1i71A1 ALA 55 HB3 0.05 0.00 0.05 -0.04 1.41 1.47 1i71A1 GLU 56 H 0.14 0.04 -0.15 -0.55 8.60 8.09 1i71A1 GLU 56 HA 0.08 0.10 0.53 -0.75 4.29 4.24 1i71A1 GLU 56 HB2 0.29 0.04 0.06 -0.04 2.09 2.44 1i71A1 GLU 56 HB3 0.32 -0.03 0.13 -0.04 1.99 2.36 1i71A1 GLU 56 HG2 -0.32 -0.09 -0.02 -0.04 2.34 1.87 1i71A1 GLU 56 HG3 -0.91 0.05 -0.00 -0.04 2.34 1.44 1i71A1 ILE 57 H 0.14 0.08 0.16 -0.55 8.25 8.08 1i71A1 ILE 57 HA 0.04 0.12 0.57 -0.75 4.18 4.16 1i71A1 ILE 57 HB -0.06 0.02 0.07 -0.04 1.89 1.88 1i71A1 ILE 57 HG12 -0.08 -0.07 0.12 -0.04 1.49 1.43 1i71A1 ILE 57 HG13 -0.39 0.07 -0.05 -0.04 1.21 0.80 1i71A1 ILE 57 HG23 0.01 -0.01 0.04 -0.04 0.93 0.93 1i71A1 ILE 57 HD13 -0.44 -0.00 -0.01 -0.04 0.88 0.39 1i71A1 ARG 58 H 0.13 0.11 -0.08 -0.55 8.46 8.06 1i71A1 ARG 58 HA -0.26 0.21 0.18 -0.75 4.34 3.71 1i71A1 ARG 58 HB2 -0.70 0.02 0.02 -0.04 1.90 1.20 1i71A1 ARG 58 HB3 -0.12 0.12 -0.15 -0.04 1.80 1.60 1i71A1 ARG 58 HG2 -0.42 -0.16 -0.19 -0.04 1.67 0.87 1i71A1 ARG 58 HG3 0.01 0.07 -0.22 -0.04 1.67 1.49 1i71A1 ARG 58 HD2 -0.04 0.13 0.01 -0.04 3.22 3.28 1i71A1 ARG 58 HD3 0.00 0.01 -0.04 -0.04 3.22 3.15 1i71A1 PRO 59 HA -0.01 0.15 0.10 -0.51 4.44 4.17 1i71A1 PRO 59 HB2 -0.22 -0.07 -0.12 -0.04 2.28 1.83 1i71A1 PRO 59 HB3 -0.08 0.12 -0.33 -0.04 2.02 1.68 1i71A1 PRO 59 HG2 -0.67 -0.03 -0.08 -0.04 2.03 1.21 1i71A1 PRO 59 HG3 -0.22 0.15 -0.04 -0.04 2.03 1.88 1i71A1 PRO 59 HD2 -1.24 0.09 0.02 -0.04 3.68 2.51 1i71A1 PRO 59 HD3 -1.16 0.11 -0.08 -0.04 3.65 2.48 1i71A1 TRP 60 H -0.27 0.81 0.38 -0.55 7.97 8.34 1i71A1 TRP 60 HA 0.18 0.00 0.86 -0.75 4.62 4.91 1i71A1 TRP 60 HB2 0.30 0.02 0.05 -0.04 3.23 3.57 1i71A1 TRP 60 HB3 0.36 -0.03 -0.16 -0.04 3.23 3.36 1i71A1 TRP 60 HD1 0.07 0.23 0.08 -0.04 7.22 7.56 1i71A1 TRP 60 HE1 -0.15 -0.22 0.03 -0.04 10.20 9.81 1i71A1 TRP 60 HE3 -0.25 0.01 -0.24 -0.04 7.59 7.06 1i71A1 TRP 60 HZ2 -0.29 -0.07 -0.06 -0.04 7.44 6.97 1i71A1 TRP 60 HZ3 -1.50 -0.01 -0.15 -0.04 7.13 5.43 1i71A1 TRP 60 HH2 -0.19 -0.03 -0.07 -0.04 7.19 6.86 1i71A1 CYS 61 H 0.52 0.52 0.31 -0.55 8.50 9.30 1i71A1 CYS 61 HA -0.49 0.08 0.49 -0.75 4.58 3.90 1i71A1 CYS 61 HB2 -0.46 0.12 0.08 -0.04 2.97 2.67 1i71A1 CYS 61 HB3 -0.06 0.09 -0.32 -0.04 2.97 2.65 1i71A1 TYR 62 H -0.52 0.19 0.16 -0.55 8.29 7.57 1i71A1 TYR 62 HA 0.11 0.19 0.87 -0.75 4.56 4.98 1i71A1 TYR 62 HB2 -0.33 0.01 0.06 -0.04 3.06 2.75 1i71A1 TYR 62 HB3 0.01 0.11 0.08 -0.04 2.98 3.14 1i71A1 TYR 62 HD2 -0.36 0.12 -0.07 -0.04 7.15 6.80 1i71A1 TYR 62 HE2 0.09 -0.04 -0.07 -0.04 6.85 6.79 1i71A1 THR 63 H 0.11 0.60 0.23 -0.55 8.28 8.67 1i71A1 THR 63 HA 0.03 0.21 1.04 -0.75 4.39 4.92 1i71A1 THR 63 HB 0.04 -0.08 -0.04 -0.04 4.32 4.20 1i71A1 THR 63 HG23 0.02 0.01 -0.31 -0.04 1.22 0.91 1i71A1 MET 64 H 0.03 0.61 0.20 -0.55 8.47 8.76 1i71A1 MET 64 HA 0.03 0.13 0.50 -0.75 4.52 4.43 1i71A1 MET 64 HB2 0.00 -0.06 0.09 -0.04 2.15 2.14 1i71A1 MET 64 HB3 -0.00 -0.04 0.13 -0.04 2.03 2.07 1i71A1 MET 64 HG2 -0.02 0.16 -0.45 -0.04 2.63 2.28 1i71A1 MET 64 HG3 -0.02 -0.05 -0.07 -0.04 2.56 2.38 1i71A1 MET 64 HE3 -0.02 -0.02 0.02 -0.04 2.10 2.04 1i71A1 ASP 65 H 0.10 0.06 -0.45 -0.55 8.40 7.57 1i71A1 ASP 65 HA 0.03 0.17 0.70 -0.75 4.63 4.78 1i71A1 ASP 65 HB2 0.03 -0.01 0.03 -0.04 2.71 2.73 1i71A1 ASP 65 HB3 0.07 0.03 0.09 -0.04 2.70 2.84 1i71A1 PRO 66 HA -0.11 0.15 0.30 -0.51 4.44 4.27 1i71A1 PRO 66 HB2 0.01 -0.02 0.01 -0.04 2.28 2.24 1i71A1 PRO 66 HB3 -0.04 0.05 0.09 -0.04 2.02 2.08 1i71A1 PRO 66 HG2 -0.02 0.01 0.09 -0.04 2.03 2.07 1i71A1 PRO 66 HG3 -0.07 0.07 0.06 -0.04 2.03 2.05 1i71A1 PRO 66 HD2 0.01 0.02 0.22 -0.04 3.68 3.89 1i71A1 PRO 66 HD3 -0.00 0.43 0.35 -0.04 3.65 4.38 1i71A1 SER 67 H 0.07 0.03 -0.42 -0.55 8.46 7.59 1i71A1 SER 67 HA 0.08 0.16 0.55 -0.75 4.49 4.51 1i71A1 SER 67 HB2 0.03 -0.02 -0.03 -0.04 3.95 3.88 1i71A1 SER 67 HB3 0.02 0.01 0.06 -0.04 3.93 3.98 1i71A1 VAL 68 H 0.13 0.50 -0.42 -0.55 8.24 7.90 1i71A1 VAL 68 HA -0.04 0.13 0.86 -0.75 4.13 4.32 1i71A1 VAL 68 HB 0.01 -0.04 0.05 -0.04 2.12 2.10 1i71A1 VAL 68 HG13 -0.11 -0.01 -0.17 -0.04 0.97 0.64 1i71A1 VAL 68 HG23 -0.02 -0.02 -0.23 -0.04 0.95 0.65 1i71A1 ARG 69 H -0.09 0.14 0.01 -0.55 8.46 7.96 1i71A1 ARG 69 HA -1.36 0.13 0.34 -0.75 4.34 2.69 1i71A1 ARG 69 HB2 -0.01 0.04 0.10 -0.04 1.90 1.98 1i71A1 ARG 69 HB3 0.05 -0.07 0.15 -0.04 1.80 1.89 1i71A1 ARG 69 HG2 0.44 -0.02 -0.23 -0.04 1.67 1.82 1i71A1 ARG 69 HG3 0.01 0.03 -0.01 -0.04 1.67 1.66 1i71A1 ARG 69 HD2 0.20 0.02 0.01 -0.04 3.22 3.41 1i71A1 ARG 69 HD3 0.27 -0.03 -0.00 -0.04 3.22 3.42 1i71A1 TRP 70 H -0.20 0.17 0.07 -0.55 7.97 7.46 1i71A1 TRP 70 HA -0.12 0.22 0.89 -0.75 4.62 4.85 1i71A1 TRP 70 HB2 -0.22 0.07 -0.08 -0.04 3.23 2.95 1i71A1 TRP 70 HB3 -0.39 0.01 -0.22 -0.04 3.23 2.59 1i71A1 TRP 70 HD1 -0.13 -0.03 -0.07 -0.04 7.22 6.95 1i71A1 TRP 70 HE1 -0.23 0.00 -0.04 -0.04 10.20 9.89 1i71A1 TRP 70 HE3 -0.31 0.09 -0.26 -0.04 7.59 7.07 1i71A1 TRP 70 HZ2 -0.35 0.00 -0.05 -0.04 7.44 7.00 1i71A1 TRP 70 HZ3 -1.07 0.01 -0.17 -0.04 7.13 5.86 1i71A1 TRP 70 HH2 -0.51 -0.02 -0.05 -0.04 7.19 6.56 1i71A1 GLU 71 H 0.24 0.71 0.30 -0.55 8.60 9.30 1i71A1 GLU 71 HA -0.53 0.12 0.74 -0.75 4.29 3.87 1i71A1 GLU 71 HB2 0.01 -0.00 -0.10 -0.04 2.09 1.95 1i71A1 GLU 71 HB3 -0.02 0.05 0.05 -0.04 1.99 2.02 1i71A1 GLU 71 HG2 -0.21 0.05 0.04 -0.04 2.34 2.17 1i71A1 GLU 71 HG3 -0.14 0.03 -0.42 -0.04 2.34 1.77 1i71A1 TYR 72 H -0.11 0.10 0.17 -0.55 8.29 7.90 1i71A1 TYR 72 HA 0.34 0.18 0.68 -0.75 4.56 5.00 1i71A1 TYR 72 HB2 0.04 -0.08 0.11 -0.04 3.06 3.09 1i71A1 TYR 72 HB3 0.09 0.18 0.07 -0.04 2.98 3.29 1i71A1 TYR 72 HD2 0.14 0.11 -0.04 -0.04 7.15 7.31 1i71A1 TYR 72 HE2 0.08 -0.04 0.01 -0.04 6.85 6.86 1i71A1 CYS 73 H 0.27 0.68 0.26 -0.55 8.50 9.15 1i71A1 CYS 73 HA 0.20 0.02 0.67 -0.75 4.58 4.72 1i71A1 CYS 73 HB2 0.11 0.06 -0.11 -0.04 2.97 2.99 1i71A1 CYS 73 HB3 0.32 0.00 -0.11 -0.04 2.97 3.14 1i71A1 ASN 74 H 0.36 0.61 0.07 -0.55 8.53 9.03 1i71A1 ASN 74 HA 0.09 0.10 0.39 -0.75 4.76 4.58 1i71A1 ASN 74 HB2 0.21 0.11 -0.32 -0.04 2.88 2.84 1i71A1 ASN 74 HB3 0.42 -0.03 0.08 -0.04 2.79 3.22 1i71A1 ASN 74 HD21 0.08 -0.01 -0.01 -0.04 7.03 7.04 1i71A1 ASN 74 HD22 0.18 -0.03 -0.00 -0.04 7.74 7.86 1i71A1 LEU 75 H 0.00 0.59 -0.25 -0.55 8.37 8.17 1i71A1 LEU 75 HA -0.31 0.22 0.84 -0.75 4.35 4.34 1i71A1 LEU 75 HB2 -0.07 0.00 -0.12 -0.04 1.64 1.41 1i71A1 LEU 75 HB3 -0.03 0.03 -0.07 -0.04 1.64 1.53 1i71A1 LEU 75 HG -0.36 -0.10 -0.39 -0.04 1.64 0.75 1i71A1 LEU 75 HD13 -0.48 -0.02 -0.19 -0.04 0.93 0.21 1i71A1 LEU 75 HD23 -0.67 0.02 -0.18 -0.04 0.89 0.02 1i71A1 THR 76 H -0.14 0.29 0.21 -0.55 8.28 8.09 1i71A1 THR 76 HA -0.04 0.18 0.90 -0.75 4.39 4.67 1i71A1 THR 76 HB -0.12 -0.02 0.12 -0.04 4.32 4.26 1i71A1 THR 76 HG23 -0.06 0.00 -0.14 -0.04 1.22 0.98 1i71A1 GLN 77 H -0.32 0.10 0.15 -0.55 8.47 7.85 1i71A1 GLN 77 HA -1.09 0.13 0.66 -0.75 4.36 3.31 1i71A1 GLN 77 HB2 -0.27 -0.07 0.16 -0.04 2.15 1.92 1i71A1 GLN 77 HB3 -0.31 0.12 0.03 -0.04 2.02 1.82 1i71A1 GLN 77 HG2 -0.64 0.03 0.01 -0.04 2.40 1.75 1i71A1 GLN 77 HG3 -0.41 -0.00 0.03 -0.04 2.39 1.97 1i71A1 GLN 77 HE21 0.01 -0.11 0.06 -0.04 6.97 6.89 1i71A1 GLN 77 HE22 0.09 0.61 0.12 -0.04 7.69 8.47 1i71A1 CYS 78 H -0.53 0.52 0.28 -0.55 8.50 8.22 1i71A1 CYS 78 HA -0.22 0.08 0.39 -0.75 4.58 4.07 1i71A1 CYS 78 HB2 -0.72 -0.08 -0.04 -0.04 2.97 2.09 1i71A1 CYS 78 HB3 -0.21 0.09 -0.00 -0.04 2.97 2.80 1i71A1 PRO 79 HA -0.08 0.06 0.51 -0.51 4.44 4.42 1i71A1 PRO 79 HB2 -0.04 0.07 0.03 -0.04 2.28 2.31 1i71A1 PRO 79 HB3 -0.06 0.02 0.10 -0.04 2.02 2.04 1i71A1 PRO 79 HG2 -0.04 0.02 -0.05 -0.04 2.03 1.92 1i71A1 PRO 79 HG3 -0.04 0.02 0.03 -0.04 2.03 2.00 1i71A1 PRO 79 HD2 -0.09 0.03 0.17 -0.04 3.68 3.75 1i71A1 PRO 79 HD3 -0.10 0.17 0.15 -0.04 3.65 3.84 1i71A1 VAL 80 H -0.03 0.07 0.12 -0.55 8.24 7.85 1i71A1 VAL 80 HA 0.02 0.03 0.43 -0.75 4.13 3.86 1i71A1 VAL 80 HB -0.01 -0.03 0.07 -0.04 2.12 2.11 1i71A1 VAL 80 HG13 0.01 0.02 -0.16 -0.04 0.97 0.80 1i71A1 VAL 80 HG23 -0.01 0.00 0.05 -0.04 0.95 0.96 1i71A1 MET 81 H 0.03 0.08 0.14 -0.55 8.47 8.17 1i71A1 MET 81 HA 0.01 0.06 0.45 -0.75 4.52 4.29 1i71A1 MET 81 HB2 0.04 0.02 0.11 -0.04 2.15 2.27 1i71A1 MET 81 HB3 0.02 -0.05 0.16 -0.04 2.03 2.11 1i71A1 MET 81 HG2 0.01 -0.04 -0.02 -0.04 2.63 2.54 1i71A1 MET 81 HG3 0.01 0.07 -0.23 -0.04 2.56 2.36 1i71A1 MET 81 HE3 0.02 -0.01 -0.01 -0.04 2.10 2.07 1i71A1 GLU 82 H 0.00 0.14 0.09 -0.55 8.60 8.29 1i71A1 GLU 82 HA 0.00 0.22 0.57 -0.75 4.29 4.33 1i71A1 GLU 82 HB2 -0.00 0.00 0.09 -0.04 2.09 2.14 1i71A1 GLU 82 HB3 -0.00 -0.00 0.05 -0.04 1.99 1.99 1i71A1 GLU 82 HG2 -0.00 -0.01 -0.12 -0.04 2.34 2.17 1i71A1 GLU 82 HG3 -0.00 0.22 -0.12 -0.04 2.34 2.40