============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 5 1.040 57.969 7.941 8.973 -99.200 -91.000 TRP6 5 1.020 58.650 8.020 6.677 -99.200 -91.000 TRP 15 1.040 65.002 1.527 3.066 -99.200 -91.000 TRP6 15 1.020 66.372 3.261 2.142 -99.200 -91.000 PHE 21 1.000 44.123 3.739 5.146 -99.200 -91.000 TYR 34 0.840 55.091 6.766 -1.048 -99.200 -91.000 TYR 35 0.840 60.222 0.922 0.982 -99.200 -91.000 TYR 52 0.840 70.694 7.144 -0.751 -99.200 -91.000 PHE 62 1.000 60.606 -4.296 -0.930 -99.200 -91.000 PHE 64 1.000 59.058 0.850 -3.507 -99.200 -91.000 TYR 71 0.840 69.620 -11.916 -6.170 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d9nA12 MET 1 H -0.00 0.00 0.03 -0.55 8.47 7.95 1d9nA12 MET 1 HA 0.01 -0.03 0.19 -0.75 4.52 3.94 1d9nA12 MET 1 HB2 0.00 -0.00 0.13 -0.04 2.15 2.24 1d9nA12 MET 1 HB3 0.01 0.01 0.08 -0.04 2.03 2.09 1d9nA12 MET 1 HG2 0.01 -0.01 0.05 -0.04 2.63 2.63 1d9nA12 MET 1 HG3 0.00 -0.00 0.04 -0.04 2.56 2.56 1d9nA12 MET 1 HE3 0.01 0.00 0.01 -0.04 2.10 2.08 1d9nA12 ALA 2 H 0.01 0.10 0.14 -0.55 8.40 8.10 1d9nA12 ALA 2 HA 0.05 0.22 0.84 -0.75 4.34 4.70 1d9nA12 ALA 2 HB3 0.00 0.00 0.04 -0.04 1.41 1.42 1d9nA12 GLU 3 H -0.01 0.04 0.11 -0.55 8.60 8.19 1d9nA12 GLU 3 HA -0.22 0.26 0.90 -0.75 4.29 4.48 1d9nA12 GLU 3 HB2 0.05 -0.06 0.07 -0.04 2.09 2.11 1d9nA12 GLU 3 HB3 -0.05 -0.02 -0.02 -0.04 1.99 1.87 1d9nA12 GLU 3 HG2 -0.15 0.02 0.02 -0.04 2.34 2.19 1d9nA12 GLU 3 HG3 -0.05 0.16 -0.23 -0.04 2.34 2.18 1d9nA12 ASP 4 H -0.44 0.17 0.04 -0.55 8.40 7.63 1d9nA12 ASP 4 HA -0.03 0.17 0.70 -0.75 4.63 4.71 1d9nA12 ASP 4 HB2 -0.09 -0.03 -0.23 -0.04 2.71 2.32 1d9nA12 ASP 4 HB3 -0.09 0.01 0.20 -0.04 2.70 2.78 1d9nA12 TRP 5 H 0.06 0.13 -0.06 -0.55 7.97 7.55 1d9nA12 TRP 5 HA -0.01 0.08 0.26 -0.75 4.62 4.20 1d9nA12 TRP 5 HB2 -0.02 -0.01 0.15 -0.04 3.23 3.32 1d9nA12 TRP 5 HB3 -0.04 0.05 -0.01 -0.04 3.23 3.19 1d9nA12 TRP 5 HD1 -0.01 0.01 -0.01 -0.04 7.22 7.17 1d9nA12 TRP 5 HE1 0.00 0.00 -0.04 -0.04 10.20 10.12 1d9nA12 TRP 5 HE3 -0.06 0.03 -0.10 -0.04 7.59 7.42 1d9nA12 TRP 5 HZ2 0.01 -0.00 -0.06 -0.04 7.44 7.35 1d9nA12 TRP 5 HZ3 -0.06 -0.02 -0.22 -0.04 7.13 6.80 1d9nA12 TRP 5 HH2 0.01 -0.01 -0.13 -0.04 7.19 7.02 1d9nA12 LEU 6 H 0.05 0.53 0.33 -0.55 8.37 8.73 1d9nA12 LEU 6 HA 0.07 0.12 0.82 -0.75 4.35 4.62 1d9nA12 LEU 6 HB2 0.02 0.09 0.09 -0.04 1.64 1.80 1d9nA12 LEU 6 HB3 0.03 -0.09 0.14 -0.04 1.64 1.68 1d9nA12 LEU 6 HG 0.01 0.04 -0.41 -0.04 1.64 1.24 1d9nA12 LEU 6 HD13 -0.03 -0.01 0.07 -0.04 0.93 0.92 1d9nA12 LEU 6 HD23 0.02 -0.03 -0.06 -0.04 0.89 0.78 1d9nA12 ASP 7 H 0.04 0.08 0.14 -0.55 8.40 8.11 1d9nA12 ASP 7 HA 0.06 0.05 0.41 -0.75 4.63 4.40 1d9nA12 ASP 7 HB2 0.03 -0.04 0.15 -0.04 2.71 2.81 1d9nA12 ASP 7 HB3 0.03 0.02 -0.07 -0.04 2.70 2.64 1d9nA12 CYS 8 H 0.08 0.41 0.30 -0.55 8.50 8.73 1d9nA12 CYS 8 HA 0.01 0.11 0.69 -0.75 4.58 4.64 1d9nA12 CYS 8 HB2 0.06 -0.10 -0.33 -0.04 2.97 2.56 1d9nA12 CYS 8 HB3 0.19 0.25 0.10 -0.04 2.97 3.47 1d9nA12 PRO 9 HA 0.02 0.12 0.38 -0.51 4.44 4.45 1d9nA12 PRO 9 HB2 0.03 0.05 -0.02 -0.04 2.28 2.30 1d9nA12 PRO 9 HB3 0.02 0.02 0.04 -0.04 2.02 2.06 1d9nA12 PRO 9 HG2 0.04 0.05 0.18 -0.04 2.03 2.27 1d9nA12 PRO 9 HG3 0.02 0.07 0.11 -0.04 2.03 2.20 1d9nA12 PRO 9 HD2 0.01 -0.00 0.26 -0.04 3.68 3.91 1d9nA12 PRO 9 HD3 0.02 0.58 0.39 -0.04 3.65 4.59 1d9nA12 ALA 10 H 0.04 0.17 0.02 -0.55 8.40 8.09 1d9nA12 ALA 10 HA 0.08 0.02 0.25 -0.75 4.34 3.94 1d9nA12 ALA 10 HB3 0.09 -0.02 -0.13 -0.04 1.41 1.31 1d9nA12 LEU 11 H -0.10 -0.07 -0.62 -0.55 8.37 7.03 1d9nA12 LEU 11 HA -0.16 0.11 0.71 -0.75 4.35 4.26 1d9nA12 LEU 11 HB2 -0.08 -0.01 -0.02 -0.04 1.64 1.49 1d9nA12 LEU 11 HB3 -0.32 -0.01 -0.08 -0.04 1.64 1.19 1d9nA12 LEU 11 HG -0.39 -0.06 -0.18 -0.04 1.64 0.96 1d9nA12 LEU 11 HD13 -1.35 -0.02 -0.18 -0.04 0.93 -0.66 1d9nA12 LEU 11 HD23 -0.37 -0.01 -0.38 -0.04 0.89 0.09 1d9nA12 GLY 12 H 0.02 0.19 0.02 -0.55 8.43 8.12 1d9nA12 GLY 12 HA2 0.01 -0.01 0.31 -0.51 4.01 3.82 1d9nA12 GLY 12 HA3 0.00 0.12 0.76 -0.51 4.01 4.39 1d9nA12 PRO 13 HA 0.06 0.08 0.51 -0.51 4.44 4.57 1d9nA12 PRO 13 HB2 0.04 0.02 0.00 -0.04 2.28 2.30 1d9nA12 PRO 13 HB3 0.03 0.02 0.10 -0.04 2.02 2.13 1d9nA12 PRO 13 HG2 0.02 0.03 0.05 -0.04 2.03 2.10 1d9nA12 PRO 13 HG3 0.02 0.04 0.08 -0.04 2.03 2.13 1d9nA12 PRO 13 HD2 0.01 0.16 0.20 -0.04 3.68 4.01 1d9nA12 PRO 13 HD3 0.02 0.15 0.22 -0.04 3.65 4.00 1d9nA12 GLY 14 H 0.07 0.14 0.07 -0.55 8.43 8.16 1d9nA12 GLY 14 HA2 0.08 -0.01 0.38 -0.51 4.01 3.95 1d9nA12 GLY 14 HA3 0.14 0.13 0.61 -0.51 4.01 4.38 1d9nA12 TRP 15 H 0.31 0.44 -0.59 -0.55 7.97 7.59 1d9nA12 TRP 15 HA 0.06 0.00 0.35 -0.75 4.62 4.28 1d9nA12 TRP 15 HB2 -0.02 0.06 -0.05 -0.04 3.23 3.18 1d9nA12 TRP 15 HB3 -0.07 -0.02 -0.06 -0.04 3.23 3.04 1d9nA12 TRP 15 HD1 -0.35 -0.04 -0.24 -0.04 7.22 6.54 1d9nA12 TRP 15 HE1 0.22 -0.04 -0.17 -0.04 10.20 10.17 1d9nA12 TRP 15 HE3 0.08 0.03 -0.13 -0.04 7.59 7.53 1d9nA12 TRP 15 HZ2 0.27 -0.11 -0.16 -0.04 7.44 7.39 1d9nA12 TRP 15 HZ3 0.29 -0.01 -0.06 -0.04 7.13 7.31 1d9nA12 TRP 15 HH2 0.23 -0.03 -0.11 -0.04 7.19 7.24 1d9nA12 LYS 16 H -0.45 0.32 0.22 -0.55 8.42 7.95 1d9nA12 LYS 16 HA 0.06 0.22 0.83 -0.75 4.32 4.68 1d9nA12 LYS 16 HB2 -0.05 0.26 0.24 -0.04 1.87 2.27 1d9nA12 LYS 16 HB3 0.44 -0.11 -0.04 -0.04 1.79 2.04 1d9nA12 LYS 16 HG2 0.16 -0.05 -0.13 -0.04 1.46 1.40 1d9nA12 LYS 16 HG3 0.10 0.06 -0.20 -0.04 1.46 1.37 1d9nA12 LYS 16 HD2 0.00 -0.07 -0.15 -0.04 1.69 1.44 1d9nA12 LYS 16 HD3 -0.06 0.19 -0.07 -0.04 1.68 1.69 1d9nA12 LYS 16 HE2 -0.21 -0.05 -0.05 -0.04 2.99 2.64 1d9nA12 LYS 16 HE3 -0.08 -0.04 -0.05 -0.04 2.99 2.78 1d9nA12 ARG 17 H 0.05 0.62 0.08 -0.55 8.46 8.66 1d9nA12 ARG 17 HA 0.09 0.06 0.71 -0.75 4.34 4.45 1d9nA12 ARG 17 HB2 -0.04 -0.08 0.01 -0.04 1.90 1.76 1d9nA12 ARG 17 HB3 -0.00 0.04 0.09 -0.04 1.80 1.89 1d9nA12 ARG 17 HG2 0.03 0.04 -0.11 -0.04 1.67 1.59 1d9nA12 ARG 17 HG3 0.07 0.05 -0.10 -0.04 1.67 1.65 1d9nA12 ARG 17 HD2 -0.12 -0.07 -0.01 -0.04 3.22 2.99 1d9nA12 ARG 17 HD3 -0.03 -0.02 -0.05 -0.04 3.22 3.08 1d9nA12 ARG 18 H 0.10 0.53 0.30 -0.55 8.46 8.85 1d9nA12 ARG 18 HA -0.38 0.18 0.74 -0.75 4.34 4.13 1d9nA12 ARG 18 HB2 -1.83 -0.08 -0.05 -0.04 1.90 -0.10 1d9nA12 ARG 18 HB3 -0.70 0.22 0.16 -0.04 1.80 1.44 1d9nA12 ARG 18 HG2 -0.64 0.11 0.03 -0.04 1.67 1.13 1d9nA12 ARG 18 HG3 -1.63 -0.15 -0.00 -0.04 1.67 -0.16 1d9nA12 ARG 18 HD2 -0.67 -0.05 -0.06 -0.04 3.22 2.40 1d9nA12 ARG 18 HD3 -0.42 -0.10 -0.15 -0.04 3.22 2.51 1d9nA12 GLU 19 H -0.30 0.05 0.17 -0.55 8.60 7.97 1d9nA12 GLU 19 HA -0.21 0.23 0.89 -0.75 4.29 4.44 1d9nA12 GLU 19 HB2 -0.18 0.06 0.10 -0.04 2.09 2.04 1d9nA12 GLU 19 HB3 -0.14 0.02 0.04 -0.04 1.99 1.87 1d9nA12 GLU 19 HG2 -0.19 -0.16 0.03 -0.04 2.34 1.98 1d9nA12 GLU 19 HG3 -0.15 0.03 -0.32 -0.04 2.34 1.86 1d9nA12 VAL 20 H -0.26 0.47 0.33 -0.55 8.24 8.23 1d9nA12 VAL 20 HA -0.16 0.26 0.94 -0.75 4.13 4.42 1d9nA12 VAL 20 HB -0.35 -0.13 0.15 -0.04 2.12 1.76 1d9nA12 VAL 20 HG13 -0.11 0.00 0.08 -0.04 0.97 0.90 1d9nA12 VAL 20 HG23 -0.74 0.06 -0.34 -0.04 0.95 -0.11 1d9nA12 PHE 21 H 0.06 0.23 0.12 -0.55 8.34 8.20 1d9nA12 PHE 21 HA -0.07 0.23 0.87 -0.75 4.62 4.90 1d9nA12 PHE 21 HB2 -0.06 0.03 0.12 -0.04 3.15 3.19 1d9nA12 PHE 21 HB3 -0.04 0.02 0.21 -0.04 3.06 3.21 1d9nA12 PHE 21 HD2 -0.04 0.01 0.03 -0.04 7.28 7.24 1d9nA12 PHE 21 HE2 -0.03 0.00 0.01 -0.04 7.38 7.32 1d9nA12 PHE 21 HZ -0.03 -0.01 0.01 -0.04 7.32 7.25 1d9nA12 ARG 22 H -0.07 -0.04 -0.34 -0.55 8.46 7.46 1d9nA12 ARG 22 HA -0.01 -0.01 0.30 -0.75 4.34 3.86 1d9nA12 ARG 22 HB2 0.03 -0.08 -0.23 -0.04 1.90 1.58 1d9nA12 ARG 22 HB3 0.09 0.18 0.38 -0.04 1.80 2.42 1d9nA12 ARG 22 HG2 0.01 -0.00 0.12 -0.04 1.67 1.76 1d9nA12 ARG 22 HG3 0.01 0.05 0.11 -0.04 1.67 1.80 1d9nA12 ARG 22 HD2 0.05 0.03 0.21 -0.04 3.22 3.46 1d9nA12 ARG 22 HD3 0.03 -0.01 0.08 -0.04 3.22 3.28 1d9nA12 LYS 23 H 0.01 0.01 -0.10 -0.55 8.42 7.79 1d9nA12 LYS 23 HA 0.05 0.19 0.81 -0.75 4.32 4.61 1d9nA12 LYS 23 HB2 0.05 -0.10 0.05 -0.04 1.87 1.82 1d9nA12 LYS 23 HB3 0.04 0.03 -0.01 -0.04 1.79 1.82 1d9nA12 LYS 23 HG2 0.06 0.37 -0.60 -0.04 1.46 1.25 1d9nA12 LYS 23 HG3 0.07 -0.04 -0.21 -0.04 1.46 1.24 1d9nA12 LYS 23 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.60 1d9nA12 LYS 23 HD3 0.03 -0.03 -0.00 -0.04 1.68 1.63 1d9nA12 LYS 23 HE2 0.03 0.17 0.04 -0.04 2.99 3.19 1d9nA12 LYS 23 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.92 1d9nA12 SER 24 H 0.06 0.23 -0.06 -0.55 8.46 8.14 1d9nA12 SER 24 HA 0.10 0.10 0.42 -0.75 4.49 4.36 1d9nA12 SER 24 HB2 0.32 0.16 0.12 -0.04 3.95 4.51 1d9nA12 SER 24 HB3 0.16 -0.11 -0.22 -0.04 3.93 3.72 1d9nA12 GLY 25 H 0.08 0.10 0.02 -0.55 8.43 8.08 1d9nA12 GLY 25 HA2 0.03 0.25 0.73 -0.51 4.01 4.51 1d9nA12 GLY 25 HA3 0.04 0.00 0.33 -0.51 4.01 3.87 1d9nA12 ALA 26 H 0.03 0.18 0.06 -0.55 8.40 8.11 1d9nA12 ALA 26 HA 0.02 0.17 0.53 -0.75 4.34 4.31 1d9nA12 ALA 26 HB3 0.02 0.02 0.18 -0.04 1.41 1.58 1d9nA12 THR 27 H 0.04 0.48 -0.51 -0.55 8.28 7.75 1d9nA12 THR 27 HA 0.04 0.19 0.78 -0.75 4.39 4.65 1d9nA12 THR 27 HB 0.08 0.02 -0.08 -0.04 4.32 4.29 1d9nA12 THR 27 HG23 0.06 -0.05 -0.02 -0.04 1.22 1.17 1d9nA12 CYS 28 H 0.02 0.25 -0.04 -0.55 8.50 8.18 1d9nA12 CYS 28 HA 0.01 0.14 0.61 -0.75 4.58 4.59 1d9nA12 CYS 28 HB2 0.01 -0.01 0.08 -0.04 2.97 3.01 1d9nA12 CYS 28 HB3 0.01 0.00 0.24 -0.04 2.97 3.18 1d9nA12 GLY 29 H 0.01 0.36 -0.06 -0.55 8.43 8.19 1d9nA12 GLY 29 HA2 0.00 0.21 0.78 -0.51 4.01 4.49 1d9nA12 GLY 29 HA3 0.01 0.01 0.18 -0.51 4.01 3.70 1d9nA12 ARG 30 H -0.02 0.18 0.06 -0.55 8.46 8.12 1d9nA12 ARG 30 HA -0.05 0.12 0.86 -0.75 4.34 4.51 1d9nA12 ARG 30 HB2 -0.04 -0.02 0.04 -0.04 1.90 1.84 1d9nA12 ARG 30 HB3 -0.05 0.02 0.22 -0.04 1.80 1.95 1d9nA12 ARG 30 HG2 -0.06 -0.02 0.02 -0.04 1.67 1.57 1d9nA12 ARG 30 HG3 -0.09 0.07 -0.16 -0.04 1.67 1.44 1d9nA12 ARG 30 HD2 -0.08 -0.00 -0.01 -0.04 3.22 3.08 1d9nA12 ARG 30 HD3 -0.04 -0.01 0.03 -0.04 3.22 3.15 1d9nA12 SER 31 H -0.08 0.16 0.01 -0.55 8.46 8.01 1d9nA12 SER 31 HA -0.16 -0.18 0.42 -0.75 4.49 3.81 1d9nA12 SER 31 HB2 -0.26 0.17 0.22 -0.04 3.95 4.04 1d9nA12 SER 31 HB3 -0.20 -0.11 -0.22 -0.04 3.93 3.35 1d9nA12 ASP 32 H -0.17 -0.23 0.07 -0.55 8.40 7.52 1d9nA12 ASP 32 HA -0.13 0.19 0.55 -0.75 4.63 4.48 1d9nA12 ASP 32 HB2 -0.24 -0.21 0.08 -0.04 2.71 2.29 1d9nA12 ASP 32 HB3 -0.75 0.08 -0.10 -0.04 2.70 1.88 1d9nA12 THR 33 H -0.25 0.19 0.08 -0.55 8.28 7.76 1d9nA12 THR 33 HA -0.31 0.26 0.95 -0.75 4.39 4.54 1d9nA12 THR 33 HB -0.34 -0.10 -0.06 -0.04 4.32 3.78 1d9nA12 THR 33 HG23 0.05 0.07 -0.11 -0.04 1.22 1.19 1d9nA12 TYR 34 H -0.29 0.43 0.10 -0.55 8.29 7.98 1d9nA12 TYR 34 HA -0.29 0.17 1.04 -0.75 4.56 4.73 1d9nA12 TYR 34 HB2 -0.12 -0.02 0.01 -0.04 3.06 2.88 1d9nA12 TYR 34 HB3 0.01 0.07 -0.00 -0.04 2.98 3.01 1d9nA12 TYR 34 HD2 -0.03 0.17 -0.16 -0.04 7.15 7.09 1d9nA12 TYR 34 HE2 0.03 0.05 -0.04 -0.04 6.85 6.85 1d9nA12 TYR 35 H -0.03 0.37 0.28 -0.55 8.29 8.36 1d9nA12 TYR 35 HA -0.02 0.39 1.13 -0.75 4.56 5.30 1d9nA12 TYR 35 HB2 0.30 -0.13 -0.02 -0.04 3.06 3.17 1d9nA12 TYR 35 HB3 -0.61 0.03 -0.04 -0.04 2.98 2.32 1d9nA12 TYR 35 HD2 0.38 0.05 -0.35 -0.04 7.15 7.20 1d9nA12 TYR 35 HE2 -0.00 0.01 -0.23 -0.04 6.85 6.59 1d9nA12 GLN 36 H -0.17 0.45 0.32 -0.55 8.47 8.52 1d9nA12 GLN 36 HA -0.28 0.28 1.16 -0.75 4.36 4.76 1d9nA12 GLN 36 HB2 -0.05 -0.04 -0.08 -0.04 2.15 1.94 1d9nA12 GLN 36 HB3 -0.32 -0.05 0.12 -0.04 2.02 1.73 1d9nA12 GLN 36 HG2 -0.35 0.29 -0.23 -0.04 2.40 2.07 1d9nA12 GLN 36 HG3 -0.27 0.14 -0.16 -0.04 2.39 2.06 1d9nA12 GLN 36 HE21 -0.67 0.04 -0.06 -0.04 6.97 6.24 1d9nA12 GLN 36 HE22 -0.90 -0.04 -0.05 -0.04 7.69 6.66 1d9nA12 SER 37 H -0.40 0.39 0.22 -0.55 8.46 8.12 1d9nA12 SER 37 HA -0.26 0.13 0.43 -0.75 4.49 4.04 1d9nA12 SER 37 HB2 0.13 -0.31 0.09 -0.04 3.95 3.82 1d9nA12 SER 37 HB3 0.49 0.12 0.12 -0.04 3.93 4.62 1d9nA12 PRO 38 HA -0.06 0.18 0.48 -0.51 4.44 4.54 1d9nA12 PRO 38 HB2 0.02 0.03 0.07 -0.04 2.28 2.36 1d9nA12 PRO 38 HB3 0.02 0.07 0.15 -0.04 2.02 2.23 1d9nA12 PRO 38 HG2 0.09 0.04 0.01 -0.04 2.03 2.13 1d9nA12 PRO 38 HG3 0.11 0.03 0.06 -0.04 2.03 2.19 1d9nA12 PRO 38 HD2 0.22 0.04 0.17 -0.04 3.68 4.08 1d9nA12 PRO 38 HD3 0.22 0.19 0.05 -0.04 3.65 4.07 1d9nA12 THR 39 H 0.04 -0.04 -0.40 -0.55 8.28 7.33 1d9nA12 THR 39 HA -0.00 0.24 0.76 -0.75 4.39 4.64 1d9nA12 THR 39 HB 0.08 0.03 -0.01 -0.04 4.32 4.38 1d9nA12 THR 39 HG23 0.13 -0.03 -0.11 -0.04 1.22 1.17 1d9nA12 GLY 40 H -0.08 0.13 -0.28 -0.55 8.43 7.65 1d9nA12 GLY 40 HA2 -0.16 0.07 0.19 -0.51 4.01 3.60 1d9nA12 GLY 40 HA3 -0.09 0.22 0.81 -0.51 4.01 4.45 1d9nA12 ASP 41 H -0.07 -0.14 -0.02 -0.55 8.40 7.62 1d9nA12 ASP 41 HA -0.12 0.15 0.54 -0.75 4.63 4.45 1d9nA12 ASP 41 HB2 -0.04 -0.11 0.12 -0.04 2.71 2.64 1d9nA12 ASP 41 HB3 -0.26 0.01 -0.07 -0.04 2.70 2.34 1d9nA12 ARG 42 H -0.10 0.20 0.17 -0.55 8.46 8.17 1d9nA12 ARG 42 HA -0.05 0.29 1.10 -0.75 4.34 4.93 1d9nA12 ARG 42 HB2 0.02 0.02 -0.01 -0.04 1.90 1.88 1d9nA12 ARG 42 HB3 -0.03 0.06 -0.11 -0.04 1.80 1.68 1d9nA12 ARG 42 HG2 -0.06 -0.08 0.29 -0.04 1.67 1.78 1d9nA12 ARG 42 HG3 -0.05 -0.02 0.01 -0.04 1.67 1.58 1d9nA12 ARG 42 HD2 -0.03 0.03 -0.02 -0.04 3.22 3.16 1d9nA12 ARG 42 HD3 -0.06 0.07 0.07 -0.04 3.22 3.26 1d9nA12 ILE 43 H 0.06 0.67 0.32 -0.55 8.25 8.75 1d9nA12 ILE 43 HA 0.01 0.21 0.93 -0.75 4.18 4.57 1d9nA12 ILE 43 HB 0.39 0.03 -0.00 -0.04 1.89 2.27 1d9nA12 ILE 43 HG12 0.08 0.02 -0.14 -0.04 1.49 1.41 1d9nA12 ILE 43 HG13 0.00 0.11 -0.69 -0.04 1.21 0.59 1d9nA12 ILE 43 HG23 0.10 -0.07 0.03 -0.04 0.93 0.95 1d9nA12 ILE 43 HD13 0.40 0.02 -0.16 -0.04 0.88 1.10 1d9nA12 ARG 44 H 0.01 0.05 0.16 -0.55 8.46 8.13 1d9nA12 ARG 44 HA 0.44 0.23 0.75 -0.75 4.34 5.00 1d9nA12 ARG 44 HB2 -0.10 -0.02 0.01 -0.04 1.90 1.76 1d9nA12 ARG 44 HB3 0.08 0.07 0.15 -0.04 1.80 2.06 1d9nA12 ARG 44 HG2 -0.37 0.19 -0.32 -0.04 1.67 1.13 1d9nA12 ARG 44 HG3 -0.21 -0.13 -0.62 -0.04 1.67 0.67 1d9nA12 ARG 44 HD2 -0.56 -0.03 -0.09 -0.04 3.22 2.50 1d9nA12 ARG 44 HD3 -2.66 0.01 -0.10 -0.04 3.22 0.42 1d9nA12 SER 45 H -0.10 -0.10 0.07 -0.55 8.46 7.79 1d9nA12 SER 45 HA -0.45 0.30 0.81 -0.75 4.49 4.39 1d9nA12 SER 45 HB2 -0.11 -0.09 0.23 -0.04 3.95 3.93 1d9nA12 SER 45 HB3 -0.18 -0.17 0.20 -0.04 3.93 3.74 1d9nA12 LYS 46 H -0.18 -0.20 0.05 -0.55 8.42 7.54 1d9nA12 LYS 46 HA 0.32 0.12 0.28 -0.75 4.32 4.29 1d9nA12 LYS 46 HB2 -0.07 0.30 0.44 -0.04 1.87 2.50 1d9nA12 LYS 46 HB3 -0.11 -0.15 -0.18 -0.04 1.79 1.31 1d9nA12 LYS 46 HG2 0.22 -0.14 -0.45 -0.04 1.46 1.05 1d9nA12 LYS 46 HG3 0.67 0.01 -0.03 -0.04 1.46 2.07 1d9nA12 LYS 46 HD2 0.09 -0.17 -0.01 -0.04 1.69 1.56 1d9nA12 LYS 46 HD3 0.20 0.34 0.01 -0.04 1.68 2.19 1d9nA12 LYS 46 HE2 0.33 0.09 0.11 -0.04 2.99 3.47 1d9nA12 LYS 46 HE3 0.16 -0.05 0.08 -0.04 2.99 3.14 1d9nA12 VAL 47 H -0.02 0.27 0.08 -0.55 8.24 8.01 1d9nA12 VAL 47 HA 0.04 0.15 0.63 -0.75 4.13 4.20 1d9nA12 VAL 47 HB 0.01 0.03 0.05 -0.04 2.12 2.18 1d9nA12 VAL 47 HG13 0.03 0.02 0.05 -0.04 0.97 1.02 1d9nA12 VAL 47 HG23 0.06 0.01 -0.07 -0.04 0.95 0.91 1d9nA12 GLU 48 H -0.02 -0.07 -0.02 -0.55 8.60 7.94 1d9nA12 GLU 48 HA 0.03 0.22 0.46 -0.75 4.29 4.24 1d9nA12 GLU 48 HB2 -0.01 -0.21 0.13 -0.04 2.09 1.96 1d9nA12 GLU 48 HB3 0.01 0.14 0.04 -0.04 1.99 2.15 1d9nA12 GLU 48 HG2 -0.01 0.09 0.01 -0.04 2.34 2.39 1d9nA12 GLU 48 HG3 -0.05 -0.09 0.10 -0.04 2.34 2.26 1d9nA12 LEU 49 H 0.09 -0.13 -0.27 -0.55 8.37 7.51 1d9nA12 LEU 49 HA 0.25 0.16 0.40 -0.75 4.35 4.40 1d9nA12 LEU 49 HB2 0.68 0.09 -0.06 -0.04 1.64 2.30 1d9nA12 LEU 49 HB3 0.40 -0.13 -0.02 -0.04 1.64 1.86 1d9nA12 LEU 49 HG 0.16 -0.03 -0.05 -0.04 1.64 1.68 1d9nA12 LEU 49 HD13 -0.17 0.02 -0.28 -0.04 0.93 0.46 1d9nA12 LEU 49 HD23 0.69 -0.03 -0.15 -0.04 0.89 1.36 1d9nA12 THR 50 H 0.03 0.06 -0.51 -0.55 8.28 7.32 1d9nA12 THR 50 HA -0.20 0.07 0.32 -0.75 4.39 3.83 1d9nA12 THR 50 HB -0.02 0.07 0.11 -0.04 4.32 4.44 1d9nA12 THR 50 HG23 -0.10 -0.10 -0.07 -0.04 1.22 0.91 1d9nA12 ARG 51 H 0.02 0.52 -0.19 -0.55 8.46 8.26 1d9nA12 ARG 51 HA -0.01 0.03 0.31 -0.75 4.34 3.91 1d9nA12 ARG 51 HB2 0.04 0.03 0.17 -0.04 1.90 2.10 1d9nA12 ARG 51 HB3 0.04 -0.01 -0.02 -0.04 1.80 1.77 1d9nA12 ARG 51 HG2 0.01 -0.01 0.07 -0.04 1.67 1.70 1d9nA12 ARG 51 HG3 0.02 -0.07 0.02 -0.04 1.67 1.59 1d9nA12 ARG 51 HD2 0.01 0.01 0.03 -0.04 3.22 3.23 1d9nA12 ARG 51 HD3 -0.00 0.03 0.02 -0.04 3.22 3.22 1d9nA12 TYR 52 H 0.14 0.06 -0.91 -0.55 8.29 7.03 1d9nA12 TYR 52 HA 0.02 0.03 0.42 -0.75 4.56 4.28 1d9nA12 TYR 52 HB2 0.08 -0.05 0.06 -0.04 3.06 3.10 1d9nA12 TYR 52 HB3 0.08 0.16 0.21 -0.04 2.98 3.38 1d9nA12 TYR 52 HD2 0.18 0.01 -0.03 -0.04 7.15 7.27 1d9nA12 TYR 52 HE2 0.20 -0.05 -0.04 -0.04 6.85 6.92 1d9nA12 LEU 53 H -0.04 0.46 0.06 -0.55 8.37 8.31 1d9nA12 LEU 53 HA -0.37 -0.05 0.38 -0.75 4.35 3.55 1d9nA12 LEU 53 HB2 -0.26 0.06 0.16 -0.04 1.64 1.56 1d9nA12 LEU 53 HB3 -0.24 -0.05 0.01 -0.04 1.64 1.32 1d9nA12 LEU 53 HG -0.22 -0.01 0.09 -0.04 1.64 1.46 1d9nA12 LEU 53 HD13 -0.71 -0.00 -0.22 -0.04 0.93 -0.05 1d9nA12 LEU 53 HD23 -0.73 -0.03 -0.07 -0.04 0.89 0.03 1d9nA12 GLY 54 H -0.14 0.58 0.03 -0.55 8.43 8.36 1d9nA12 GLY 54 HA2 -0.09 0.09 0.21 -0.51 4.01 3.71 1d9nA12 GLY 54 HA3 -0.11 0.15 0.87 -0.51 4.01 4.40 1d9nA12 PRO 55 HA -0.08 0.12 0.42 -0.51 4.44 4.39 1d9nA12 PRO 55 HB2 -0.06 0.04 0.06 -0.04 2.28 2.28 1d9nA12 PRO 55 HB3 -0.05 0.01 0.09 -0.04 2.02 2.03 1d9nA12 PRO 55 HG2 -0.05 0.04 0.00 -0.04 2.03 1.98 1d9nA12 PRO 55 HG3 -0.05 0.03 0.07 -0.04 2.03 2.04 1d9nA12 PRO 55 HD2 -0.07 0.15 0.20 -0.04 3.68 3.92 1d9nA12 PRO 55 HD3 -0.06 0.15 0.21 -0.04 3.65 3.90 1d9nA12 ALA 56 H -0.10 0.05 -0.69 -0.55 8.40 7.11 1d9nA12 ALA 56 HA -0.08 0.13 0.54 -0.75 4.34 4.18 1d9nA12 ALA 56 HB3 -0.08 0.00 -0.05 -0.04 1.41 1.24 1d9nA12 CYS 57 H -0.14 0.20 -0.23 -0.55 8.50 7.78 1d9nA12 CYS 57 HA -0.15 0.26 0.90 -0.75 4.58 4.83 1d9nA12 CYS 57 HB2 -0.30 -0.05 0.03 -0.04 2.97 2.61 1d9nA12 CYS 57 HB3 -0.35 -0.04 -0.10 -0.04 2.97 2.44 1d9nA12 ASP 58 H -0.13 0.30 0.12 -0.55 8.40 8.15 1d9nA12 ASP 58 HA -0.07 0.15 0.93 -0.75 4.63 4.89 1d9nA12 ASP 58 HB2 -0.14 0.13 -0.13 -0.04 2.71 2.53 1d9nA12 ASP 58 HB3 -0.09 0.07 0.03 -0.04 2.70 2.66 1d9nA12 LEU 59 H 0.03 0.10 0.16 -0.55 8.37 8.11 1d9nA12 LEU 59 HA 0.19 0.21 0.73 -0.75 4.35 4.72 1d9nA12 LEU 59 HB2 0.06 0.05 -0.14 -0.04 1.64 1.57 1d9nA12 LEU 59 HB3 0.29 -0.03 -0.01 -0.04 1.64 1.84 1d9nA12 LEU 59 HG -0.20 0.18 -0.09 -0.04 1.64 1.48 1d9nA12 LEU 59 HD13 -0.24 -0.01 -0.40 -0.04 0.93 0.24 1d9nA12 LEU 59 HD23 -0.33 -0.03 -0.13 -0.04 0.89 0.37 1d9nA12 THR 60 H 0.12 0.06 0.14 -0.55 8.28 8.05 1d9nA12 THR 60 HA 0.11 0.03 0.39 -0.75 4.39 4.16 1d9nA12 THR 60 HB 0.22 0.06 0.08 -0.04 4.32 4.63 1d9nA12 THR 60 HG23 0.08 0.02 0.05 -0.04 1.22 1.33 1d9nA12 LEU 61 H 0.20 0.03 -0.29 -0.55 8.37 7.76 1d9nA12 LEU 61 HA 0.07 0.20 0.74 -0.75 4.35 4.61 1d9nA12 LEU 61 HB2 0.15 0.12 0.21 -0.04 1.64 2.08 1d9nA12 LEU 61 HB3 0.06 -0.10 0.15 -0.04 1.64 1.72 1d9nA12 LEU 61 HG -0.08 0.14 0.00 -0.04 1.64 1.67 1d9nA12 LEU 61 HD13 -0.03 -0.00 -0.01 -0.04 0.93 0.85 1d9nA12 LEU 61 HD23 0.03 0.01 -0.30 -0.04 0.89 0.59 1d9nA12 PHE 62 H 0.28 -0.01 -0.49 -0.55 8.34 7.57 1d9nA12 PHE 62 HA 0.08 0.18 0.65 -0.75 4.62 4.78 1d9nA12 PHE 62 HB2 0.09 0.02 0.10 -0.04 3.15 3.32 1d9nA12 PHE 62 HB3 0.17 0.07 0.15 -0.04 3.06 3.40 1d9nA12 PHE 62 HD2 0.27 -0.02 -0.33 -0.04 7.28 7.16 1d9nA12 PHE 62 HE2 0.11 -0.01 -0.26 -0.04 7.38 7.18 1d9nA12 PHE 62 HZ 0.05 0.02 -0.05 -0.04 7.32 7.30 1d9nA12 ASP 63 H -0.79 0.93 0.48 -0.55 8.40 8.48 1d9nA12 ASP 63 HA -0.14 0.19 0.75 -0.75 4.63 4.68 1d9nA12 ASP 63 HB2 -0.31 0.02 0.29 -0.04 2.71 2.68 1d9nA12 ASP 63 HB3 -0.23 -0.22 0.17 -0.04 2.70 2.38 1d9nA12 PHE 64 H 0.17 0.31 0.12 -0.55 8.34 8.38 1d9nA12 PHE 64 HA 0.41 0.03 0.40 -0.75 4.62 4.71 1d9nA12 PHE 64 HB2 0.18 -0.00 0.23 -0.04 3.15 3.51 1d9nA12 PHE 64 HB3 0.10 -0.01 0.32 -0.04 3.06 3.42 1d9nA12 PHE 64 HD2 0.38 -0.10 0.05 -0.04 7.28 7.57 1d9nA12 PHE 64 HE2 0.21 -0.06 -0.10 -0.04 7.38 7.39 1d9nA12 PHE 64 HZ -0.23 -0.16 -0.33 -0.04 7.32 6.55 1d9nA12 LYS 65 H -0.17 0.50 0.29 -0.55 8.42 8.49 1d9nA12 LYS 65 HA -0.05 0.12 0.41 -0.75 4.32 4.04 1d9nA12 LYS 65 HB2 0.02 0.18 -0.27 -0.04 1.87 1.76 1d9nA12 LYS 65 HB3 -0.04 -0.09 -0.15 -0.04 1.79 1.46 1d9nA12 LYS 65 HG2 -0.05 0.18 0.15 -0.04 1.46 1.69 1d9nA12 LYS 65 HG3 -0.01 -0.00 0.12 -0.04 1.46 1.52 1d9nA12 LYS 65 HD2 -0.02 -0.30 0.10 -0.04 1.69 1.43 1d9nA12 LYS 65 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 1d9nA12 LYS 65 HE2 -0.05 0.05 -0.20 -0.04 2.99 2.75 1d9nA12 LYS 65 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.91 1d9nA12 GLN 66 H -0.17 0.08 0.22 -0.55 8.47 8.05 1d9nA12 GLN 66 HA -0.06 0.28 0.92 -0.75 4.36 4.75 1d9nA12 GLN 66 HB2 -0.13 -0.09 0.12 -0.04 2.15 2.01 1d9nA12 GLN 66 HB3 -0.06 0.04 0.05 -0.04 2.02 2.01 1d9nA12 GLN 66 HG2 -0.06 0.08 -0.06 -0.04 2.40 2.33 1d9nA12 GLN 66 HG3 -0.08 -0.11 -0.15 -0.04 2.39 2.01 1d9nA12 GLN 66 HE21 -0.06 0.01 -0.02 -0.04 6.97 6.86 1d9nA12 GLN 66 HE22 -0.05 0.01 -0.02 -0.04 7.69 7.59 1d9nA12 GLY 67 H -0.31 0.13 0.33 -0.55 8.43 8.04 1d9nA12 GLY 67 HA2 0.45 -0.01 0.32 -0.51 4.01 4.25 1d9nA12 GLY 67 HA3 0.12 0.22 0.81 -0.51 4.01 4.65 1d9nA12 ILE 68 H -0.45 0.02 0.29 -0.55 8.25 7.57 1d9nA12 ILE 68 HA 0.12 0.22 0.83 -0.75 4.18 4.60 1d9nA12 ILE 68 HB 0.00 0.07 0.10 -0.04 1.89 2.02 1d9nA12 ILE 68 HG12 -0.07 0.04 -0.07 -0.04 1.49 1.35 1d9nA12 ILE 68 HG13 -0.19 -0.21 0.14 -0.04 1.21 0.90 1d9nA12 ILE 68 HG23 -0.00 0.01 -0.31 -0.04 0.93 0.59 1d9nA12 ILE 68 HD13 -0.05 0.03 -0.19 -0.04 0.88 0.63 1d9nA12 LEU 69 H 0.09 0.29 0.18 -0.55 8.37 8.38 1d9nA12 LEU 69 HA 0.08 0.36 0.41 -0.75 4.35 4.43 1d9nA12 LEU 69 HB2 0.22 -0.16 -0.16 -0.04 1.64 1.50 1d9nA12 LEU 69 HB3 0.43 -0.03 -0.27 -0.04 1.64 1.73 1d9nA12 LEU 69 HG 0.12 -0.01 -0.30 -0.04 1.64 1.42 1d9nA12 LEU 69 HD13 0.12 0.03 -0.17 -0.04 0.93 0.87 1d9nA12 LEU 69 HD23 0.18 0.02 -0.09 -0.04 0.89 0.95 1d9nA12 CYS 70 H 0.12 0.15 0.01 -0.55 8.50 8.23 1d9nA12 CYS 70 HA 0.08 0.12 0.56 -0.75 4.58 4.59 1d9nA12 CYS 70 HB2 0.03 -0.01 -0.24 -0.04 2.97 2.70 1d9nA12 CYS 70 HB3 0.01 0.00 -0.10 -0.04 2.97 2.84 1d9nA12 TYR 71 H 0.10 0.14 -0.05 -0.55 8.29 7.93 1d9nA12 TYR 71 HA 0.01 0.06 0.42 -0.75 4.56 4.30 1d9nA12 TYR 71 HB2 0.02 0.04 -0.42 -0.04 3.06 2.66 1d9nA12 TYR 71 HB3 0.01 0.00 0.02 -0.04 2.98 2.98 1d9nA12 TYR 71 HD2 0.01 0.07 -0.13 -0.04 7.15 7.07 1d9nA12 TYR 71 HE2 0.01 -0.02 0.02 -0.04 6.85 6.81 1d9nA12 PRO 72 HA 0.07 0.09 0.46 -0.51 4.44 4.56 1d9nA12 PRO 72 HB2 0.01 0.03 0.04 -0.04 2.28 2.32 1d9nA12 PRO 72 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 1d9nA12 PRO 72 HG2 -0.07 0.06 -0.01 -0.04 2.03 1.98 1d9nA12 PRO 72 HG3 -0.05 0.03 0.03 -0.04 2.03 2.01 1d9nA12 PRO 72 HD2 -0.30 0.15 0.14 -0.04 3.68 3.62 1d9nA12 PRO 72 HD3 -0.08 0.08 0.08 -0.04 3.65 3.68 1d9nA12 ALA 73 H 0.05 0.07 0.12 -0.55 8.40 8.09 1d9nA12 ALA 73 HA 0.04 0.01 0.35 -0.75 4.34 3.99 1d9nA12 ALA 73 HB3 0.07 -0.01 -0.02 -0.04 1.41 1.40 1d9nA12 PRO 74 HA 0.02 0.19 0.36 -0.51 4.44 4.50 1d9nA12 PRO 74 HB2 0.01 0.01 0.21 -0.04 2.28 2.47 1d9nA12 PRO 74 HB3 0.02 0.08 0.07 -0.04 2.02 2.15 1d9nA12 PRO 74 HG2 0.02 0.03 0.04 -0.04 2.03 2.08 1d9nA12 PRO 74 HG3 0.02 0.04 0.06 -0.04 2.03 2.11 1d9nA12 PRO 74 HD2 0.03 0.09 0.10 -0.04 3.68 3.85 1d9nA12 PRO 74 HD3 0.05 -0.04 0.14 -0.04 3.65 3.76 1d9nA12 LYS 75 H 0.03 0.59 -0.42 -0.55 8.42 8.06 1d9nA12 LYS 75 HA 0.01 0.05 0.15 -0.75 4.32 3.78 1d9nA12 LYS 75 HB2 0.02 0.05 0.03 -0.04 1.87 1.93 1d9nA12 LYS 75 HB3 0.00 0.02 0.05 -0.04 1.79 1.82 1d9nA12 LYS 75 HG2 0.01 -0.01 0.02 -0.04 1.46 1.43 1d9nA12 LYS 75 HG3 0.01 0.01 0.01 -0.04 1.46 1.45 1d9nA12 LYS 75 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.61 1d9nA12 LYS 75 HD3 0.02 0.02 -0.01 -0.04 1.68 1.67 1d9nA12 LYS 75 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 1d9nA12 LYS 75 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96