============================================================================= 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 54.531 5.488 7.910 -99.200 -91.000 TRP6 5 1.020 55.290 5.772 5.658 -99.200 -91.000 TRP 15 1.040 63.920 3.449 3.852 -99.200 -91.000 TRP6 15 1.020 64.518 5.712 3.343 -99.200 -91.000 PHE 21 1.000 46.707 -5.232 2.499 -99.200 -91.000 TYR 34 0.840 52.575 4.340 -0.413 -99.200 -91.000 TYR 35 0.840 60.091 1.526 0.993 -99.200 -91.000 TYR 52 0.840 67.320 11.177 1.504 -99.200 -91.000 PHE 62 1.000 62.803 -2.758 -1.863 -99.200 -91.000 PHE 64 1.000 59.481 1.652 -3.651 -99.200 -91.000 TYR 71 0.840 72.452 -9.325 -2.554 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d9nA9 MET 1 H 0.02 0.00 -0.03 -0.55 8.47 7.91 1d9nA9 MET 1 HA 0.03 -0.08 0.16 -0.75 4.52 3.88 1d9nA9 MET 1 HB2 0.04 -0.01 0.07 -0.04 2.15 2.21 1d9nA9 MET 1 HB3 0.07 0.05 0.21 -0.04 2.03 2.31 1d9nA9 MET 1 HG2 0.06 -0.03 -0.04 -0.04 2.63 2.58 1d9nA9 MET 1 HG3 0.03 -0.01 0.02 -0.04 2.56 2.55 1d9nA9 MET 1 HE3 0.02 -0.00 -0.01 -0.04 2.10 2.07 1d9nA9 ALA 2 H 0.01 0.12 0.03 -0.55 8.40 8.02 1d9nA9 ALA 2 HA 0.00 -0.01 0.39 -0.75 4.34 3.97 1d9nA9 ALA 2 HB3 0.05 0.04 0.03 -0.04 1.41 1.49 1d9nA9 GLU 3 H 0.01 0.41 0.44 -0.55 8.60 8.91 1d9nA9 GLU 3 HA -0.16 0.19 0.85 -0.75 4.29 4.41 1d9nA9 GLU 3 HB2 -0.33 -0.01 0.02 -0.04 2.09 1.73 1d9nA9 GLU 3 HB3 -0.60 -0.09 0.04 -0.04 1.99 1.30 1d9nA9 GLU 3 HG2 -0.16 0.02 -0.28 -0.04 2.34 1.88 1d9nA9 GLU 3 HG3 -0.33 -0.04 -0.08 -0.04 2.34 1.85 1d9nA9 ASP 4 H -0.32 0.16 0.03 -0.55 8.40 7.72 1d9nA9 ASP 4 HA -0.00 0.21 0.89 -0.75 4.63 4.97 1d9nA9 ASP 4 HB2 -0.09 -0.04 -0.07 -0.04 2.71 2.46 1d9nA9 ASP 4 HB3 -0.09 -0.00 0.17 -0.04 2.70 2.73 1d9nA9 TRP 5 H 0.17 0.15 -0.07 -0.55 7.97 7.68 1d9nA9 TRP 5 HA -0.14 -0.04 0.25 -0.75 4.62 3.94 1d9nA9 TRP 5 HB2 -0.08 0.02 0.02 -0.04 3.23 3.15 1d9nA9 TRP 5 HB3 -0.13 -0.01 -0.12 -0.04 3.23 2.93 1d9nA9 TRP 5 HD1 -0.06 0.05 -0.01 -0.04 7.22 7.16 1d9nA9 TRP 5 HE1 -0.04 0.03 -0.05 -0.04 10.20 10.10 1d9nA9 TRP 5 HE3 -0.22 0.03 -0.22 -0.04 7.59 7.14 1d9nA9 TRP 5 HZ2 0.01 0.01 -0.09 -0.04 7.44 7.32 1d9nA9 TRP 5 HZ3 -0.13 -0.01 -0.76 -0.04 7.13 6.19 1d9nA9 TRP 5 HH2 0.06 -0.01 -0.20 -0.04 7.19 7.01 1d9nA9 LEU 6 H 0.01 0.32 0.05 -0.55 8.37 8.21 1d9nA9 LEU 6 HA 0.04 0.16 0.91 -0.75 4.35 4.70 1d9nA9 LEU 6 HB2 -0.02 0.11 0.10 -0.04 1.64 1.79 1d9nA9 LEU 6 HB3 0.00 -0.07 0.16 -0.04 1.64 1.68 1d9nA9 LEU 6 HG -0.10 0.05 0.09 -0.04 1.64 1.65 1d9nA9 LEU 6 HD13 -0.07 -0.03 0.05 -0.04 0.93 0.84 1d9nA9 LEU 6 HD23 -0.02 0.00 -0.31 -0.04 0.89 0.53 1d9nA9 ASP 7 H 0.04 0.10 0.15 -0.55 8.40 8.14 1d9nA9 ASP 7 HA 0.08 0.05 0.46 -0.75 4.63 4.47 1d9nA9 ASP 7 HB2 0.05 -0.02 0.12 -0.04 2.71 2.82 1d9nA9 ASP 7 HB3 0.07 0.08 -0.06 -0.04 2.70 2.75 1d9nA9 CYS 8 H 0.16 0.44 0.37 -0.55 8.50 8.92 1d9nA9 CYS 8 HA 0.17 0.12 0.64 -0.75 4.58 4.76 1d9nA9 CYS 8 HB2 0.39 -0.03 -0.24 -0.04 2.97 3.05 1d9nA9 CYS 8 HB3 0.42 0.13 0.16 -0.04 2.97 3.63 1d9nA9 PRO 9 HA 0.09 0.12 0.43 -0.51 4.44 4.57 1d9nA9 PRO 9 HB2 0.10 0.07 0.01 -0.04 2.28 2.41 1d9nA9 PRO 9 HB3 0.08 0.03 0.07 -0.04 2.02 2.15 1d9nA9 PRO 9 HG2 0.14 0.07 0.20 -0.04 2.03 2.40 1d9nA9 PRO 9 HG3 0.08 0.08 0.13 -0.04 2.03 2.27 1d9nA9 PRO 9 HD2 0.18 -0.01 0.28 -0.04 3.68 4.08 1d9nA9 PRO 9 HD3 0.10 0.51 0.42 -0.04 3.65 4.64 1d9nA9 ALA 10 H 0.19 0.16 0.06 -0.55 8.40 8.27 1d9nA9 ALA 10 HA 0.16 0.04 0.30 -0.75 4.34 4.09 1d9nA9 ALA 10 HB3 0.27 -0.02 -0.13 -0.04 1.41 1.49 1d9nA9 LEU 11 H 0.09 -0.10 -0.64 -0.55 8.37 7.18 1d9nA9 LEU 11 HA -0.10 0.14 0.76 -0.75 4.35 4.40 1d9nA9 LEU 11 HB2 0.07 -0.01 -0.04 -0.04 1.64 1.62 1d9nA9 LEU 11 HB3 -0.28 0.01 -0.10 -0.04 1.64 1.23 1d9nA9 LEU 11 HG -0.18 -0.08 -0.19 -0.04 1.64 1.15 1d9nA9 LEU 11 HD13 -1.09 -0.01 -0.18 -0.04 0.93 -0.39 1d9nA9 LEU 11 HD23 -0.36 -0.00 -0.30 -0.04 0.89 0.18 1d9nA9 GLY 12 H 0.13 0.16 -0.00 -0.55 8.43 8.18 1d9nA9 GLY 12 HA2 0.07 -0.02 0.33 -0.51 4.01 3.89 1d9nA9 GLY 12 HA3 0.05 0.18 0.90 -0.51 4.01 4.63 1d9nA9 PRO 13 HA 0.10 0.05 0.55 -0.51 4.44 4.63 1d9nA9 PRO 13 HB2 0.06 0.02 0.02 -0.04 2.28 2.33 1d9nA9 PRO 13 HB3 0.05 0.02 0.11 -0.04 2.02 2.16 1d9nA9 PRO 13 HG2 0.04 0.05 0.05 -0.04 2.03 2.12 1d9nA9 PRO 13 HG3 0.04 0.03 0.08 -0.04 2.03 2.14 1d9nA9 PRO 13 HD2 0.04 0.20 0.22 -0.04 3.68 4.10 1d9nA9 PRO 13 HD3 0.05 0.13 0.23 -0.04 3.65 4.02 1d9nA9 GLY 14 H 0.10 0.14 0.13 -0.55 8.43 8.25 1d9nA9 GLY 14 HA2 0.10 -0.01 0.35 -0.51 4.01 3.94 1d9nA9 GLY 14 HA3 0.14 0.16 0.54 -0.51 4.01 4.34 1d9nA9 TRP 15 H 0.28 0.16 -0.66 -0.55 7.97 7.21 1d9nA9 TRP 15 HA 0.07 0.15 0.84 -0.75 4.62 4.93 1d9nA9 TRP 15 HB2 0.06 0.08 -0.25 -0.04 3.23 3.07 1d9nA9 TRP 15 HB3 0.09 -0.00 -0.04 -0.04 3.23 3.24 1d9nA9 TRP 15 HD1 0.29 -0.06 -0.25 -0.04 7.22 7.16 1d9nA9 TRP 15 HE1 -0.02 -0.03 -0.18 -0.04 10.20 9.93 1d9nA9 TRP 15 HE3 0.09 0.17 -0.06 -0.04 7.59 7.75 1d9nA9 TRP 15 HZ2 0.09 -0.11 -0.14 -0.04 7.44 7.24 1d9nA9 TRP 15 HZ3 0.25 -0.02 0.02 -0.04 7.13 7.34 1d9nA9 TRP 15 HH2 0.08 -0.05 -0.06 -0.04 7.19 7.12 1d9nA9 LYS 16 H -0.61 0.36 0.07 -0.55 8.42 7.68 1d9nA9 LYS 16 HA 0.03 0.19 0.72 -0.75 4.32 4.50 1d9nA9 LYS 16 HB2 -0.39 -0.07 0.32 -0.04 1.87 1.68 1d9nA9 LYS 16 HB3 0.11 -0.06 -0.03 -0.04 1.79 1.76 1d9nA9 LYS 16 HG2 -0.19 0.04 -0.19 -0.04 1.46 1.09 1d9nA9 LYS 16 HG3 -0.30 -0.01 -0.06 -0.04 1.46 1.05 1d9nA9 LYS 16 HD2 0.06 -0.01 -0.24 -0.04 1.69 1.46 1d9nA9 LYS 16 HD3 0.01 0.03 -0.28 -0.04 1.68 1.40 1d9nA9 LYS 16 HE2 -0.01 -0.05 -0.16 -0.04 2.99 2.73 1d9nA9 LYS 16 HE3 -0.10 0.03 -0.12 -0.04 2.99 2.76 1d9nA9 ARG 17 H 0.08 0.76 0.19 -0.55 8.46 8.93 1d9nA9 ARG 17 HA -0.37 0.18 0.90 -0.75 4.34 4.29 1d9nA9 ARG 17 HB2 0.24 -0.13 -0.00 -0.04 1.90 1.97 1d9nA9 ARG 17 HB3 0.05 0.17 0.01 -0.04 1.80 1.99 1d9nA9 ARG 17 HG2 -0.09 0.00 -0.16 -0.04 1.67 1.38 1d9nA9 ARG 17 HG3 -0.36 0.07 -0.14 -0.04 1.67 1.20 1d9nA9 ARG 17 HD2 0.36 -0.12 0.01 -0.04 3.22 3.43 1d9nA9 ARG 17 HD3 0.16 0.06 0.05 -0.04 3.22 3.45 1d9nA9 ARG 18 H -0.34 0.63 0.24 -0.55 8.46 8.44 1d9nA9 ARG 18 HA -0.41 0.14 0.86 -0.75 4.34 4.17 1d9nA9 ARG 18 HB2 -1.43 -0.07 -0.06 -0.04 1.90 0.29 1d9nA9 ARG 18 HB3 -1.54 0.01 0.03 -0.04 1.80 0.26 1d9nA9 ARG 18 HG2 -1.50 -0.05 -0.14 -0.04 1.67 -0.06 1d9nA9 ARG 18 HG3 -0.86 0.12 -0.29 -0.04 1.67 0.59 1d9nA9 ARG 18 HD2 -0.55 0.14 -0.40 -0.04 3.22 2.36 1d9nA9 ARG 18 HD3 -0.74 -0.24 -0.38 -0.04 3.22 1.82 1d9nA9 GLU 19 H -0.47 0.18 0.19 -0.55 8.60 7.96 1d9nA9 GLU 19 HA -0.49 0.23 1.03 -0.75 4.29 4.31 1d9nA9 GLU 19 HB2 -0.36 0.05 0.01 -0.04 2.09 1.76 1d9nA9 GLU 19 HB3 -0.29 0.04 -0.06 -0.04 1.99 1.65 1d9nA9 GLU 19 HG2 -0.38 -0.06 0.17 -0.04 2.34 2.03 1d9nA9 GLU 19 HG3 -0.55 -0.05 -0.20 -0.04 2.34 1.50 1d9nA9 VAL 20 H -0.49 0.76 0.42 -0.55 8.24 8.37 1d9nA9 VAL 20 HA -0.46 0.18 0.93 -0.75 4.13 4.03 1d9nA9 VAL 20 HB -0.43 -0.02 0.11 -0.04 2.12 1.74 1d9nA9 VAL 20 HG13 -0.11 -0.03 0.00 -0.04 0.97 0.79 1d9nA9 VAL 20 HG23 -0.72 0.05 -0.28 -0.04 0.95 -0.04 1d9nA9 PHE 21 H -0.19 0.24 0.11 -0.55 8.34 7.95 1d9nA9 PHE 21 HA -0.07 0.25 0.71 -0.75 4.62 4.75 1d9nA9 PHE 21 HB2 -0.06 0.04 0.14 -0.04 3.15 3.23 1d9nA9 PHE 21 HB3 -0.04 -0.25 0.28 -0.04 3.06 3.00 1d9nA9 PHE 21 HD2 -0.06 0.02 -0.01 -0.04 7.28 7.19 1d9nA9 PHE 21 HE2 -0.06 0.04 -0.06 -0.04 7.38 7.26 1d9nA9 PHE 21 HZ -0.05 0.04 -0.06 -0.04 7.32 7.20 1d9nA9 ARG 22 H -0.00 0.34 -0.50 -0.55 8.46 7.74 1d9nA9 ARG 22 HA 0.06 0.08 0.27 -0.75 4.34 3.99 1d9nA9 ARG 22 HB2 0.07 -0.09 -0.34 -0.04 1.90 1.51 1d9nA9 ARG 22 HB3 0.05 0.07 0.21 -0.04 1.80 2.09 1d9nA9 ARG 22 HG2 0.06 -0.01 0.03 -0.04 1.67 1.72 1d9nA9 ARG 22 HG3 0.05 0.01 0.01 -0.04 1.67 1.69 1d9nA9 ARG 22 HD2 0.05 0.02 0.04 -0.04 3.22 3.28 1d9nA9 ARG 22 HD3 0.06 0.01 0.04 -0.04 3.22 3.29 1d9nA9 LYS 23 H 0.04 -0.07 -0.50 -0.55 8.42 7.34 1d9nA9 LYS 23 HA 0.04 -0.01 0.21 -0.75 4.32 3.81 1d9nA9 LYS 23 HB2 0.04 0.18 0.02 -0.04 1.87 2.07 1d9nA9 LYS 23 HB3 0.03 0.01 0.14 -0.04 1.79 1.93 1d9nA9 LYS 23 HG2 0.05 0.04 -0.06 -0.04 1.46 1.45 1d9nA9 LYS 23 HG3 0.05 -0.10 -0.09 -0.04 1.46 1.28 1d9nA9 LYS 23 HD2 0.09 -0.14 -0.27 -0.04 1.69 1.33 1d9nA9 LYS 23 HD3 0.06 0.20 -0.40 -0.04 1.68 1.50 1d9nA9 LYS 23 HE2 0.05 0.04 -0.07 -0.04 2.99 2.96 1d9nA9 LYS 23 HE3 0.08 -0.01 -0.08 -0.04 2.99 2.95 1d9nA9 SER 24 H 0.09 0.22 -0.32 -0.55 8.46 7.91 1d9nA9 SER 24 HA 0.02 0.18 0.81 -0.75 4.49 4.74 1d9nA9 SER 24 HB2 0.03 -0.14 0.14 -0.04 3.95 3.93 1d9nA9 SER 24 HB3 0.00 -0.05 0.03 -0.04 3.93 3.87 1d9nA9 GLY 25 H 0.05 0.27 0.29 -0.55 8.43 8.50 1d9nA9 GLY 25 HA2 -0.24 -0.02 0.31 -0.51 4.01 3.55 1d9nA9 GLY 25 HA3 -0.12 0.26 0.91 -0.51 4.01 4.55 1d9nA9 ALA 26 H -0.06 -0.03 0.15 -0.55 8.40 7.92 1d9nA9 ALA 26 HA -0.13 0.11 0.52 -0.75 4.34 4.09 1d9nA9 ALA 26 HB3 -0.03 0.00 0.09 -0.04 1.41 1.43 1d9nA9 THR 27 H -0.15 0.21 0.16 -0.55 8.28 7.95 1d9nA9 THR 27 HA -0.11 0.17 0.77 -0.75 4.39 4.47 1d9nA9 THR 27 HB -0.33 0.05 -0.03 -0.04 4.32 3.97 1d9nA9 THR 27 HG23 -0.11 0.02 -0.04 -0.04 1.22 1.05 1d9nA9 CYS 28 H -0.05 0.00 -0.29 -0.55 8.50 7.62 1d9nA9 CYS 28 HA -0.03 0.10 0.41 -0.75 4.58 4.31 1d9nA9 CYS 28 HB2 -0.01 -0.12 0.07 -0.04 2.97 2.87 1d9nA9 CYS 28 HB3 -0.01 0.09 -0.01 -0.04 2.97 3.00 1d9nA9 GLY 29 H 0.00 -0.02 -0.19 -0.55 8.43 7.68 1d9nA9 GLY 29 HA2 0.01 0.10 0.24 -0.51 4.01 3.85 1d9nA9 GLY 29 HA3 0.00 0.09 0.40 -0.51 4.01 3.99 1d9nA9 ARG 30 H 0.03 0.14 -0.12 -0.55 8.46 7.96 1d9nA9 ARG 30 HA 0.02 0.13 0.49 -0.75 4.34 4.23 1d9nA9 ARG 30 HB2 0.02 0.18 -0.05 -0.04 1.90 2.01 1d9nA9 ARG 30 HB3 0.03 -0.22 0.03 -0.04 1.80 1.60 1d9nA9 ARG 30 HG2 0.04 0.06 -0.09 -0.04 1.67 1.63 1d9nA9 ARG 30 HG3 0.03 0.07 0.03 -0.04 1.67 1.77 1d9nA9 ARG 30 HD2 0.03 -0.06 -0.01 -0.04 3.22 3.14 1d9nA9 ARG 30 HD3 0.04 -0.03 -0.02 -0.04 3.22 3.17 1d9nA9 SER 31 H 0.05 -0.00 0.10 -0.55 8.46 8.06 1d9nA9 SER 31 HA 0.05 -0.11 0.53 -0.75 4.49 4.21 1d9nA9 SER 31 HB2 -0.03 0.02 0.13 -0.04 3.95 4.02 1d9nA9 SER 31 HB3 0.09 -0.15 -0.32 -0.04 3.93 3.51 1d9nA9 ASP 32 H -0.11 0.32 0.41 -0.55 8.40 8.47 1d9nA9 ASP 32 HA -0.01 0.30 0.97 -0.75 4.63 5.14 1d9nA9 ASP 32 HB2 0.01 -0.17 0.14 -0.04 2.71 2.65 1d9nA9 ASP 32 HB3 0.19 0.03 -0.03 -0.04 2.70 2.85 1d9nA9 THR 33 H -0.11 0.26 0.10 -0.55 8.28 7.98 1d9nA9 THR 33 HA -0.59 0.21 1.17 -0.75 4.39 4.42 1d9nA9 THR 33 HB -0.26 -0.11 0.02 -0.04 4.32 3.92 1d9nA9 THR 33 HG23 -0.55 0.01 -0.20 -0.04 1.22 0.44 1d9nA9 TYR 34 H -0.74 0.26 0.15 -0.55 8.29 7.41 1d9nA9 TYR 34 HA 0.24 0.17 0.88 -0.75 4.56 5.10 1d9nA9 TYR 34 HB2 -0.13 -0.05 -0.03 -0.04 3.06 2.81 1d9nA9 TYR 34 HB3 0.26 0.05 0.07 -0.04 2.98 3.32 1d9nA9 TYR 34 HD2 -0.03 0.09 -0.33 -0.04 7.15 6.84 1d9nA9 TYR 34 HE2 -0.02 -0.00 -0.12 -0.04 6.85 6.66 1d9nA9 TYR 35 H 0.62 0.48 0.32 -0.55 8.29 9.16 1d9nA9 TYR 35 HA 0.18 0.46 1.14 -0.75 4.56 5.59 1d9nA9 TYR 35 HB2 0.38 -0.13 0.03 -0.04 3.06 3.30 1d9nA9 TYR 35 HB3 -0.47 0.00 -0.05 -0.04 2.98 2.43 1d9nA9 TYR 35 HD2 0.47 -0.02 -0.20 -0.04 7.15 7.37 1d9nA9 TYR 35 HE2 -0.55 0.09 -0.13 -0.04 6.85 6.22 1d9nA9 GLN 36 H -0.41 0.42 0.27 -0.55 8.47 8.20 1d9nA9 GLN 36 HA -0.50 0.28 1.18 -0.75 4.36 4.57 1d9nA9 GLN 36 HB2 -1.75 -0.09 0.05 -0.04 2.15 0.32 1d9nA9 GLN 36 HB3 -0.82 0.06 0.08 -0.04 2.02 1.30 1d9nA9 GLN 36 HG2 -0.52 0.14 -0.12 -0.04 2.40 1.86 1d9nA9 GLN 36 HG3 -0.77 -0.07 -0.07 -0.04 2.39 1.44 1d9nA9 GLN 36 HE21 -0.54 0.07 -0.08 -0.04 6.97 6.38 1d9nA9 GLN 36 HE22 -0.53 -0.02 -0.06 -0.04 7.69 7.04 1d9nA9 SER 37 H -0.50 0.51 0.24 -0.55 8.46 8.17 1d9nA9 SER 37 HA -0.48 0.15 0.47 -0.75 4.49 3.87 1d9nA9 SER 37 HB2 0.57 0.14 0.17 -0.04 3.95 4.79 1d9nA9 SER 37 HB3 -0.03 0.02 0.19 -0.04 3.93 4.06 1d9nA9 PRO 38 HA -0.05 0.12 0.46 -0.51 4.44 4.46 1d9nA9 PRO 38 HB2 0.05 -0.00 0.14 -0.04 2.28 2.42 1d9nA9 PRO 38 HB3 0.06 -0.01 0.20 -0.04 2.02 2.22 1d9nA9 PRO 38 HG2 0.14 -0.02 0.06 -0.04 2.03 2.17 1d9nA9 PRO 38 HG3 0.19 0.09 0.20 -0.04 2.03 2.47 1d9nA9 PRO 38 HD2 0.32 -0.02 0.24 -0.04 3.68 4.18 1d9nA9 PRO 38 HD3 0.41 0.33 0.37 -0.04 3.65 4.72 1d9nA9 THR 39 H 0.01 -0.11 -0.57 -0.55 8.28 7.06 1d9nA9 THR 39 HA -0.00 0.27 0.88 -0.75 4.39 4.78 1d9nA9 THR 39 HB 0.08 0.03 -0.05 -0.04 4.32 4.33 1d9nA9 THR 39 HG23 0.10 -0.08 -0.10 -0.04 1.22 1.10 1d9nA9 GLY 40 H -0.10 0.10 -0.15 -0.55 8.43 7.72 1d9nA9 GLY 40 HA2 -0.17 0.06 0.21 -0.51 4.01 3.60 1d9nA9 GLY 40 HA3 -0.09 0.23 0.84 -0.51 4.01 4.48 1d9nA9 ASP 41 H -0.09 -0.14 0.01 -0.55 8.40 7.63 1d9nA9 ASP 41 HA -0.12 0.14 0.53 -0.75 4.63 4.43 1d9nA9 ASP 41 HB2 -0.08 -0.03 0.09 -0.04 2.71 2.65 1d9nA9 ASP 41 HB3 -0.25 -0.05 -0.02 -0.04 2.70 2.34 1d9nA9 ARG 42 H -0.11 0.19 0.18 -0.55 8.46 8.17 1d9nA9 ARG 42 HA -0.15 0.28 1.15 -0.75 4.34 4.87 1d9nA9 ARG 42 HB2 0.00 -0.00 -0.00 -0.04 1.90 1.86 1d9nA9 ARG 42 HB3 -0.13 0.05 -0.04 -0.04 1.80 1.65 1d9nA9 ARG 42 HG2 -0.06 -0.07 0.28 -0.04 1.67 1.78 1d9nA9 ARG 42 HG3 -0.03 -0.01 0.06 -0.04 1.67 1.65 1d9nA9 ARG 42 HD2 -0.12 0.16 -0.04 -0.04 3.22 3.17 1d9nA9 ARG 42 HD3 -0.07 -0.01 0.08 -0.04 3.22 3.18 1d9nA9 ILE 43 H 0.08 0.62 0.33 -0.55 8.25 8.73 1d9nA9 ILE 43 HA 0.08 0.20 0.94 -0.75 4.18 4.65 1d9nA9 ILE 43 HB 0.33 0.06 0.02 -0.04 1.89 2.26 1d9nA9 ILE 43 HG12 0.01 0.01 -0.13 -0.04 1.49 1.33 1d9nA9 ILE 43 HG13 -0.03 0.15 -0.44 -0.04 1.21 0.86 1d9nA9 ILE 43 HG23 0.11 -0.04 0.02 -0.04 0.93 0.97 1d9nA9 ILE 43 HD13 0.07 0.01 -0.20 -0.04 0.88 0.71 1d9nA9 ARG 44 H 0.13 0.03 0.18 -0.55 8.46 8.25 1d9nA9 ARG 44 HA 0.78 0.20 0.70 -0.75 4.34 5.27 1d9nA9 ARG 44 HB2 0.10 -0.03 -0.09 -0.04 1.90 1.84 1d9nA9 ARG 44 HB3 0.25 0.05 0.15 -0.04 1.80 2.21 1d9nA9 ARG 44 HG2 0.50 0.06 0.11 -0.04 1.67 2.30 1d9nA9 ARG 44 HG3 0.20 0.12 -0.17 -0.04 1.67 1.78 1d9nA9 ARG 44 HD2 -1.28 -0.02 -0.08 -0.04 3.22 1.80 1d9nA9 ARG 44 HD3 -0.26 -0.00 -0.10 -0.04 3.22 2.82 1d9nA9 SER 45 H 0.00 -0.12 0.11 -0.55 8.46 7.91 1d9nA9 SER 45 HA -0.23 0.27 0.71 -0.75 4.49 4.49 1d9nA9 SER 45 HB2 -0.08 -0.05 0.23 -0.04 3.95 4.02 1d9nA9 SER 45 HB3 -0.16 -0.28 0.23 -0.04 3.93 3.68 1d9nA9 LYS 46 H -0.27 -0.21 0.04 -0.55 8.42 7.43 1d9nA9 LYS 46 HA -0.36 0.12 0.27 -0.75 4.32 3.60 1d9nA9 LYS 46 HB2 -0.58 0.29 0.47 -0.04 1.87 2.01 1d9nA9 LYS 46 HB3 -0.24 -0.15 -0.17 -0.04 1.79 1.19 1d9nA9 LYS 46 HG2 0.05 -0.04 -0.32 -0.04 1.46 1.10 1d9nA9 LYS 46 HG3 0.40 -0.05 -0.04 -0.04 1.46 1.72 1d9nA9 LYS 46 HD2 0.22 0.41 0.05 -0.04 1.69 2.33 1d9nA9 LYS 46 HD3 0.09 -0.04 0.08 -0.04 1.68 1.76 1d9nA9 LYS 46 HE2 0.01 -0.21 0.01 -0.04 2.99 2.76 1d9nA9 LYS 46 HE3 0.07 0.21 0.02 -0.04 2.99 3.25 1d9nA9 VAL 47 H -0.12 0.25 0.09 -0.55 8.24 7.91 1d9nA9 VAL 47 HA -0.05 0.17 0.64 -0.75 4.13 4.14 1d9nA9 VAL 47 HB -0.04 0.02 0.07 -0.04 2.12 2.13 1d9nA9 VAL 47 HG13 -0.02 -0.00 0.04 -0.04 0.97 0.95 1d9nA9 VAL 47 HG23 -0.00 0.04 -0.06 -0.04 0.95 0.89 1d9nA9 GLU 48 H -0.08 -0.05 0.01 -0.55 8.60 7.93 1d9nA9 GLU 48 HA -0.00 0.22 0.44 -0.75 4.29 4.19 1d9nA9 GLU 48 HB2 -0.03 -0.22 0.15 -0.04 2.09 1.94 1d9nA9 GLU 48 HB3 0.00 0.14 0.03 -0.04 1.99 2.13 1d9nA9 GLU 48 HG2 -0.02 0.08 0.02 -0.04 2.34 2.38 1d9nA9 GLU 48 HG3 -0.05 -0.07 0.10 -0.04 2.34 2.28 1d9nA9 LEU 49 H -0.02 -0.13 -0.28 -0.55 8.37 7.40 1d9nA9 LEU 49 HA 0.16 0.15 0.38 -0.75 4.35 4.27 1d9nA9 LEU 49 HB2 0.54 0.08 -0.04 -0.04 1.64 2.18 1d9nA9 LEU 49 HB3 0.24 -0.16 -0.03 -0.04 1.64 1.65 1d9nA9 LEU 49 HG -0.07 0.04 -0.14 -0.04 1.64 1.42 1d9nA9 LEU 49 HD13 -0.43 0.02 -0.38 -0.04 0.93 0.10 1d9nA9 LEU 49 HD23 0.10 -0.02 -0.16 -0.04 0.89 0.77 1d9nA9 THR 50 H -0.07 -0.05 -0.80 -0.55 8.28 6.81 1d9nA9 THR 50 HA -0.24 0.08 0.31 -0.75 4.39 3.78 1d9nA9 THR 50 HB -0.07 0.08 0.18 -0.04 4.32 4.47 1d9nA9 THR 50 HG23 -0.12 -0.04 -0.15 -0.04 1.22 0.87 1d9nA9 ARG 51 H -0.03 0.64 0.03 -0.55 8.46 8.54 1d9nA9 ARG 51 HA -0.04 0.04 0.27 -0.75 4.34 3.84 1d9nA9 ARG 51 HB2 0.00 0.01 -0.00 -0.04 1.90 1.87 1d9nA9 ARG 51 HB3 -0.01 -0.05 0.09 -0.04 1.80 1.79 1d9nA9 ARG 51 HG2 -0.01 -0.05 0.06 -0.04 1.67 1.63 1d9nA9 ARG 51 HG3 0.02 0.02 0.14 -0.04 1.67 1.80 1d9nA9 ARG 51 HD2 0.04 -0.00 0.07 -0.04 3.22 3.29 1d9nA9 ARG 51 HD3 0.04 0.03 -0.11 -0.04 3.22 3.14 1d9nA9 TYR 52 H 0.09 -0.00 -1.23 -0.55 8.29 6.59 1d9nA9 TYR 52 HA -0.01 0.01 0.37 -0.75 4.56 4.18 1d9nA9 TYR 52 HB2 0.04 -0.03 0.04 -0.04 3.06 3.07 1d9nA9 TYR 52 HB3 0.00 0.18 0.15 -0.04 2.98 3.27 1d9nA9 TYR 52 HD2 0.10 0.01 -0.03 -0.04 7.15 7.20 1d9nA9 TYR 52 HE2 0.18 -0.03 -0.03 -0.04 6.85 6.92 1d9nA9 LEU 53 H -0.04 0.40 0.05 -0.55 8.37 8.23 1d9nA9 LEU 53 HA -0.34 -0.05 0.35 -0.75 4.35 3.55 1d9nA9 LEU 53 HB2 -0.29 0.02 0.08 -0.04 1.64 1.40 1d9nA9 LEU 53 HB3 -0.26 -0.04 -0.05 -0.04 1.64 1.25 1d9nA9 LEU 53 HG -0.24 -0.07 0.10 -0.04 1.64 1.38 1d9nA9 LEU 53 HD13 -0.80 -0.04 -0.05 -0.04 0.93 -0.01 1d9nA9 LEU 53 HD23 -0.84 -0.02 -0.09 -0.04 0.89 -0.10 1d9nA9 GLY 54 H -0.17 0.46 -0.11 -0.55 8.43 8.06 1d9nA9 GLY 54 HA2 -0.10 0.07 0.18 -0.51 4.01 3.64 1d9nA9 GLY 54 HA3 -0.12 0.14 0.88 -0.51 4.01 4.40 1d9nA9 PRO 55 HA -0.08 0.15 0.52 -0.51 4.44 4.52 1d9nA9 PRO 55 HB2 -0.06 0.04 -0.02 -0.04 2.28 2.20 1d9nA9 PRO 55 HB3 -0.05 0.01 0.09 -0.04 2.02 2.03 1d9nA9 PRO 55 HG2 -0.06 0.03 0.08 -0.04 2.03 2.04 1d9nA9 PRO 55 HG3 -0.05 0.04 0.09 -0.04 2.03 2.06 1d9nA9 PRO 55 HD2 -0.08 0.14 0.24 -0.04 3.68 3.94 1d9nA9 PRO 55 HD3 -0.07 0.16 0.23 -0.04 3.65 3.92 1d9nA9 ALA 56 H -0.09 0.13 -0.12 -0.55 8.40 7.77 1d9nA9 ALA 56 HA -0.07 0.03 0.32 -0.75 4.34 3.86 1d9nA9 ALA 56 HB3 -0.07 0.00 -0.02 -0.04 1.41 1.27 1d9nA9 CYS 57 H -0.14 0.05 -0.82 -0.55 8.50 7.04 1d9nA9 CYS 57 HA -0.15 0.27 0.85 -0.75 4.58 4.80 1d9nA9 CYS 57 HB2 -0.29 -0.05 -0.10 -0.04 2.97 2.49 1d9nA9 CYS 57 HB3 -0.35 -0.09 -0.03 -0.04 2.97 2.45 1d9nA9 ASP 58 H -0.18 0.27 0.13 -0.55 8.40 8.07 1d9nA9 ASP 58 HA -0.10 0.04 0.53 -0.75 4.63 4.35 1d9nA9 ASP 58 HB2 -0.04 -0.17 0.10 -0.04 2.71 2.56 1d9nA9 ASP 58 HB3 -0.08 0.28 -0.26 -0.04 2.70 2.60 1d9nA9 LEU 59 H -0.03 0.11 0.15 -0.55 8.37 8.05 1d9nA9 LEU 59 HA 0.12 0.17 0.60 -0.75 4.35 4.48 1d9nA9 LEU 59 HB2 -0.06 0.03 -0.12 -0.04 1.64 1.45 1d9nA9 LEU 59 HB3 0.16 -0.03 0.05 -0.04 1.64 1.78 1d9nA9 LEU 59 HG -0.33 0.24 0.04 -0.04 1.64 1.55 1d9nA9 LEU 59 HD13 -0.34 -0.02 -0.35 -0.04 0.93 0.18 1d9nA9 LEU 59 HD23 -0.92 -0.03 -0.12 -0.04 0.89 -0.22 1d9nA9 THR 60 H 0.04 0.11 0.15 -0.55 8.28 8.02 1d9nA9 THR 60 HA 0.04 0.04 0.40 -0.75 4.39 4.11 1d9nA9 THR 60 HB 0.06 0.05 0.09 -0.04 4.32 4.48 1d9nA9 THR 60 HG23 0.03 0.02 0.03 -0.04 1.22 1.26 1d9nA9 LEU 61 H 0.12 0.05 -0.21 -0.55 8.37 7.79 1d9nA9 LEU 61 HA 0.06 0.24 0.80 -0.75 4.35 4.70 1d9nA9 LEU 61 HB2 0.11 0.08 0.15 -0.04 1.64 1.94 1d9nA9 LEU 61 HB3 0.04 -0.02 0.08 -0.04 1.64 1.71 1d9nA9 LEU 61 HG 0.05 0.02 -0.14 -0.04 1.64 1.53 1d9nA9 LEU 61 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 1d9nA9 LEU 61 HD23 0.05 0.07 -0.42 -0.04 0.89 0.56 1d9nA9 PHE 62 H 0.23 0.15 -0.52 -0.55 8.34 7.65 1d9nA9 PHE 62 HA 0.08 0.16 0.56 -0.75 4.62 4.66 1d9nA9 PHE 62 HB2 0.06 -0.05 0.13 -0.04 3.15 3.25 1d9nA9 PHE 62 HB3 0.08 0.07 0.10 -0.04 3.06 3.26 1d9nA9 PHE 62 HD2 0.23 -0.02 -0.30 -0.04 7.28 7.15 1d9nA9 PHE 62 HE2 0.13 -0.00 -0.28 -0.04 7.38 7.18 1d9nA9 PHE 62 HZ 0.25 0.01 -0.05 -0.04 7.32 7.50 1d9nA9 ASP 63 H -0.73 1.03 0.48 -0.55 8.40 8.63 1d9nA9 ASP 63 HA -0.16 0.20 0.78 -0.75 4.63 4.70 1d9nA9 ASP 63 HB2 -0.21 0.13 0.16 -0.04 2.71 2.75 1d9nA9 ASP 63 HB3 -0.27 -0.35 0.30 -0.04 2.70 2.34 1d9nA9 PHE 64 H 0.09 0.34 0.08 -0.55 8.34 8.30 1d9nA9 PHE 64 HA 0.22 0.00 0.39 -0.75 4.62 4.49 1d9nA9 PHE 64 HB2 0.14 0.01 0.24 -0.04 3.15 3.49 1d9nA9 PHE 64 HB3 0.12 0.01 0.33 -0.04 3.06 3.49 1d9nA9 PHE 64 HD2 0.43 -0.07 0.04 -0.04 7.28 7.64 1d9nA9 PHE 64 HE2 -0.03 -0.04 -0.07 -0.04 7.38 7.20 1d9nA9 PHE 64 HZ 0.37 -0.15 -0.29 -0.04 7.32 7.21 1d9nA9 LYS 65 H -0.18 0.34 0.52 -0.55 8.42 8.54 1d9nA9 LYS 65 HA -0.06 -0.00 0.35 -0.75 4.32 3.85 1d9nA9 LYS 65 HB2 -0.01 0.16 0.07 -0.04 1.87 2.04 1d9nA9 LYS 65 HB3 0.04 0.20 0.35 -0.04 1.79 2.34 1d9nA9 LYS 65 HG2 0.01 0.02 -0.28 -0.04 1.46 1.17 1d9nA9 LYS 65 HG3 -0.07 -0.29 -0.83 -0.04 1.46 0.23 1d9nA9 LYS 65 HD2 -0.07 -0.11 -0.10 -0.04 1.69 1.37 1d9nA9 LYS 65 HD3 -0.04 0.12 -0.36 -0.04 1.68 1.36 1d9nA9 LYS 65 HE2 -0.01 0.01 -0.10 -0.04 2.99 2.85 1d9nA9 LYS 65 HE3 0.00 0.03 -0.06 -0.04 2.99 2.92 1d9nA9 GLN 66 H -0.17 0.25 0.24 -0.55 8.47 8.25 1d9nA9 GLN 66 HA -0.04 0.25 0.85 -0.75 4.36 4.66 1d9nA9 GLN 66 HB2 -0.08 -0.01 0.06 -0.04 2.15 2.09 1d9nA9 GLN 66 HB3 -0.09 -0.07 0.02 -0.04 2.02 1.84 1d9nA9 GLN 66 HG2 -0.02 0.00 0.03 -0.04 2.40 2.38 1d9nA9 GLN 66 HG3 -0.03 0.06 0.04 -0.04 2.39 2.42 1d9nA9 GLN 66 HE21 -0.02 -0.01 -0.03 -0.04 6.97 6.88 1d9nA9 GLN 66 HE22 -0.02 0.03 -0.04 -0.04 7.69 7.62 1d9nA9 GLY 67 H -0.26 0.20 0.31 -0.55 8.43 8.13 1d9nA9 GLY 67 HA2 0.58 -0.03 0.31 -0.51 4.01 4.36 1d9nA9 GLY 67 HA3 0.19 0.18 0.69 -0.51 4.01 4.56 1d9nA9 ILE 68 H -0.32 0.04 0.21 -0.55 8.25 7.64 1d9nA9 ILE 68 HA 0.21 0.22 0.81 -0.75 4.18 4.66 1d9nA9 ILE 68 HB 0.04 0.05 0.11 -0.04 1.89 2.05 1d9nA9 ILE 68 HG12 -0.05 0.01 -0.08 -0.04 1.49 1.33 1d9nA9 ILE 68 HG13 -0.11 -0.17 -0.05 -0.04 1.21 0.84 1d9nA9 ILE 68 HG23 0.03 0.06 -0.38 -0.04 0.93 0.60 1d9nA9 ILE 68 HD13 -0.03 0.02 -0.11 -0.04 0.88 0.72 1d9nA9 LEU 69 H 0.13 0.25 0.14 -0.55 8.37 8.35 1d9nA9 LEU 69 HA 0.10 0.35 0.43 -0.75 4.35 4.48 1d9nA9 LEU 69 HB2 0.23 -0.18 -0.06 -0.04 1.64 1.59 1d9nA9 LEU 69 HB3 0.41 -0.02 -0.19 -0.04 1.64 1.79 1d9nA9 LEU 69 HG 0.27 0.03 -0.24 -0.04 1.64 1.66 1d9nA9 LEU 69 HD13 0.23 0.05 -0.11 -0.04 0.93 1.06 1d9nA9 LEU 69 HD23 0.30 0.04 -0.14 -0.04 0.89 1.05 1d9nA9 CYS 70 H 0.13 0.12 0.04 -0.55 8.50 8.24 1d9nA9 CYS 70 HA -0.45 0.13 0.52 -0.75 4.58 4.03 1d9nA9 CYS 70 HB2 -0.05 0.01 -0.33 -0.04 2.97 2.56 1d9nA9 CYS 70 HB3 -0.08 0.01 -0.06 -0.04 2.97 2.79 1d9nA9 TYR 71 H -0.51 0.15 0.01 -0.55 8.29 7.40 1d9nA9 TYR 71 HA 0.01 0.07 0.35 -0.75 4.56 4.24 1d9nA9 TYR 71 HB2 0.01 -0.01 0.19 -0.04 3.06 3.21 1d9nA9 TYR 71 HB3 0.02 0.10 0.15 -0.04 2.98 3.21 1d9nA9 TYR 71 HD2 0.02 0.06 -0.20 -0.04 7.15 6.99 1d9nA9 TYR 71 HE2 0.03 0.02 -0.12 -0.04 6.85 6.73 1d9nA9 PRO 72 HA 0.01 0.13 0.48 -0.51 4.44 4.55 1d9nA9 PRO 72 HB2 -0.01 0.05 0.22 -0.04 2.28 2.49 1d9nA9 PRO 72 HB3 -0.05 0.02 0.11 -0.04 2.02 2.07 1d9nA9 PRO 72 HG2 -0.01 0.06 0.06 -0.04 2.03 2.10 1d9nA9 PRO 72 HG3 -0.05 0.04 0.06 -0.04 2.03 2.04 1d9nA9 PRO 72 HD2 0.01 0.16 -0.00 -0.04 3.68 3.80 1d9nA9 PRO 72 HD3 -0.10 -0.09 0.13 -0.04 3.65 3.54 1d9nA9 ALA 73 H 0.10 0.50 0.01 -0.55 8.40 8.46 1d9nA9 ALA 73 HA 0.03 0.17 0.82 -0.75 4.34 4.60 1d9nA9 ALA 73 HB3 0.05 0.02 -0.03 -0.04 1.41 1.41 1d9nA9 PRO 74 HA 0.02 0.05 0.47 -0.51 4.44 4.47 1d9nA9 PRO 74 HB2 0.01 0.06 -0.03 -0.04 2.28 2.29 1d9nA9 PRO 74 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 1d9nA9 PRO 74 HG2 0.01 0.03 0.07 -0.04 2.03 2.10 1d9nA9 PRO 74 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 1d9nA9 PRO 74 HD2 0.02 0.08 0.21 -0.04 3.68 3.95 1d9nA9 PRO 74 HD3 0.02 0.18 0.23 -0.04 3.65 4.05 1d9nA9 LYS 75 H 0.02 0.09 0.07 -0.55 8.42 8.04 1d9nA9 LYS 75 HA 0.01 0.17 0.43 -0.75 4.32 4.17 1d9nA9 LYS 75 HB2 0.02 0.13 -0.32 -0.04 1.87 1.66 1d9nA9 LYS 75 HB3 0.02 -0.01 -0.01 -0.04 1.79 1.75 1d9nA9 LYS 75 HG2 0.00 -0.02 0.06 -0.04 1.46 1.46 1d9nA9 LYS 75 HG3 0.00 0.02 0.01 -0.04 1.46 1.46 1d9nA9 LYS 75 HD2 0.01 -0.02 0.02 -0.04 1.69 1.65 1d9nA9 LYS 75 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 1d9nA9 LYS 75 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 1d9nA9 LYS 75 HE3 0.01 0.04 -0.03 -0.04 2.99 2.97