============================================================================= 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. PHE 11 1.000 0.517 11.340 -6.292 -99.200 -91.000 TYR 28 0.840 -7.342 -4.918 -1.816 -99.200 -91.000 TRP 32 1.040 -2.447 8.003 -1.439 -99.200 -91.000 TRP6 32 1.020 -1.254 6.401 -2.695 -99.200 -91.000 TRP 35 1.040 -0.309 14.638 0.447 -99.200 -91.000 TRP6 35 1.020 -0.742 16.862 -0.213 -99.200 -91.000 HIS 39 0.900 -5.761 15.742 2.323 -99.200 -91.000 TRP 42 1.040 -11.571 4.070 -1.057 -99.200 -91.000 TRP6 42 1.020 -11.773 2.039 0.126 -99.200 -91.000 PHE 57 1.000 -7.668 -5.256 4.217 -99.200 -91.000 HIS 62 0.900 -7.930 -15.110 11.930 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d9uA6 GLY 1 HA2 -0.00 -0.03 0.14 -0.51 4.01 3.61 2d9uA6 GLY 1 HA3 -0.00 -0.10 0.21 -0.51 4.01 3.61 2d9uA6 SER 2 H -0.00 0.08 0.07 -0.55 8.46 8.06 2d9uA6 SER 2 HA -0.00 0.06 0.62 -0.75 4.49 4.41 2d9uA6 SER 2 HB2 0.00 -0.03 0.14 -0.04 3.95 4.02 2d9uA6 SER 2 HB3 0.00 0.05 -0.03 -0.04 3.93 3.91 2d9uA6 SER 3 H -0.00 0.14 0.21 -0.55 8.46 8.26 2d9uA6 SER 3 HA -0.00 0.13 0.76 -0.75 4.49 4.62 2d9uA6 SER 3 HB2 -0.00 0.07 0.03 -0.04 3.95 4.01 2d9uA6 SER 3 HB3 -0.00 -0.03 0.09 -0.04 3.93 3.95 2d9uA6 GLY 4 H -0.00 0.11 0.13 -0.55 8.43 8.12 2d9uA6 GLY 4 HA2 0.00 0.10 0.49 -0.51 4.01 4.10 2d9uA6 GLY 4 HA3 -0.00 0.04 0.26 -0.51 4.01 3.81 2d9uA6 SER 5 H 0.00 0.13 0.09 -0.55 8.46 8.13 2d9uA6 SER 5 HA 0.00 0.06 0.41 -0.75 4.49 4.22 2d9uA6 SER 5 HB2 0.02 -0.01 -0.04 -0.04 3.95 3.88 2d9uA6 SER 5 HB3 0.02 0.03 0.08 -0.04 3.93 4.02 2d9uA6 SER 6 H -0.00 0.28 0.27 -0.55 8.46 8.46 2d9uA6 SER 6 HA -0.01 0.07 0.42 -0.75 4.49 4.22 2d9uA6 SER 6 HB2 -0.01 0.04 0.09 -0.04 3.95 4.03 2d9uA6 SER 6 HB3 -0.01 -0.02 0.17 -0.04 3.93 4.02 2d9uA6 GLY 7 H -0.01 0.17 0.02 -0.55 8.43 8.06 2d9uA6 GLY 7 HA2 -0.05 0.09 0.43 -0.51 4.01 3.97 2d9uA6 GLY 7 HA3 -0.06 0.04 0.20 -0.51 4.01 3.68 2d9uA6 GLU 8 H -0.01 0.12 0.05 -0.55 8.60 8.21 2d9uA6 GLU 8 HA 0.02 0.19 0.78 -0.75 4.29 4.53 2d9uA6 GLU 8 HB2 0.18 -0.00 0.01 -0.04 2.09 2.23 2d9uA6 GLU 8 HB3 0.38 -0.01 0.09 -0.04 1.99 2.41 2d9uA6 GLU 8 HG2 -0.03 0.01 0.03 -0.04 2.34 2.31 2d9uA6 GLU 8 HG3 -0.03 -0.00 -0.03 -0.04 2.34 2.24 2d9uA6 GLN 9 H 0.01 0.06 -0.02 -0.55 8.47 7.97 2d9uA6 GLN 9 HA -0.03 0.07 0.50 -0.75 4.36 4.14 2d9uA6 GLN 9 HB2 -0.01 0.05 -0.34 -0.04 2.15 1.81 2d9uA6 GLN 9 HB3 0.11 0.01 0.00 -0.04 2.02 2.10 2d9uA6 GLN 9 HG2 0.00 -0.04 -0.07 -0.04 2.40 2.25 2d9uA6 GLN 9 HG3 0.01 0.08 -0.09 -0.04 2.39 2.34 2d9uA6 GLN 9 HE21 -0.04 -0.04 -0.02 -0.04 6.97 6.83 2d9uA6 GLN 9 HE22 -0.03 -0.01 0.01 -0.04 7.69 7.61 2d9uA6 VAL 10 H -0.08 0.12 0.02 -0.55 8.24 7.75 2d9uA6 VAL 10 HA -0.31 -0.06 0.36 -0.75 4.13 3.37 2d9uA6 VAL 10 HB -0.06 -0.02 0.12 -0.04 2.12 2.11 2d9uA6 VAL 10 HG13 0.00 0.00 -0.03 -0.04 0.97 0.90 2d9uA6 VAL 10 HG23 -0.01 0.03 0.01 -0.04 0.95 0.94 2d9uA6 PHE 11 H -0.51 0.00 0.19 -0.55 8.34 7.47 2d9uA6 PHE 11 HA -0.08 0.11 0.44 -0.75 4.62 4.34 2d9uA6 PHE 11 HB2 -0.27 -0.02 0.06 -0.04 3.15 2.88 2d9uA6 PHE 11 HB3 -0.83 -0.02 0.06 -0.04 3.06 2.22 2d9uA6 PHE 11 HD2 -0.44 0.01 0.06 -0.04 7.28 6.87 2d9uA6 PHE 11 HE2 -0.35 0.02 0.02 -0.04 7.38 7.03 2d9uA6 PHE 11 HZ -0.25 0.02 0.01 -0.04 7.32 7.05 2d9uA6 ALA 12 H 0.55 0.15 0.12 -0.55 8.40 8.67 2d9uA6 ALA 12 HA 0.30 0.08 0.66 -0.75 4.34 4.63 2d9uA6 ALA 12 HB3 0.19 0.03 -0.04 -0.04 1.41 1.56 2d9uA6 ALA 13 H 0.41 0.16 0.05 -0.55 8.40 8.47 2d9uA6 ALA 13 HA -0.49 0.06 0.45 -0.75 4.34 3.61 2d9uA6 ALA 13 HB3 -0.01 0.00 0.09 -0.04 1.41 1.45 2d9uA6 GLU 14 H -0.18 0.68 0.51 -0.55 8.60 9.07 2d9uA6 GLU 14 HA -0.01 0.02 0.44 -0.75 4.29 3.98 2d9uA6 GLU 14 HB2 -0.01 0.00 0.21 -0.04 2.09 2.25 2d9uA6 GLU 14 HB3 -0.12 -0.09 0.28 -0.04 1.99 2.02 2d9uA6 GLU 14 HG2 -0.04 0.00 -0.17 -0.04 2.34 2.09 2d9uA6 GLU 14 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.30 2d9uA6 CYS 15 H -0.22 0.15 0.20 -0.55 8.50 8.08 2d9uA6 CYS 15 HA -0.13 0.04 0.36 -0.75 4.58 4.10 2d9uA6 CYS 15 HB2 -0.07 0.12 -0.37 -0.04 2.97 2.62 2d9uA6 CYS 15 HB3 -0.08 0.03 -0.16 -0.04 2.97 2.71 2d9uA6 ILE 16 H -0.14 0.16 0.09 -0.55 8.25 7.81 2d9uA6 ILE 16 HA -0.31 0.17 0.56 -0.75 4.18 3.85 2d9uA6 ILE 16 HB -0.25 0.05 0.02 -0.04 1.89 1.67 2d9uA6 ILE 16 HG12 -0.28 0.03 -0.17 -0.04 1.49 1.03 2d9uA6 ILE 16 HG13 -0.24 -0.12 -0.15 -0.04 1.21 0.65 2d9uA6 ILE 16 HG23 -0.73 -0.02 -0.18 -0.04 0.93 -0.03 2d9uA6 ILE 16 HD13 -0.49 0.03 -0.24 -0.04 0.88 0.13 2d9uA6 LEU 17 H -0.33 0.68 0.34 -0.55 8.37 8.51 2d9uA6 LEU 17 HA -0.02 0.16 0.76 -0.75 4.35 4.49 2d9uA6 LEU 17 HB2 -0.22 -0.05 0.10 -0.04 1.64 1.43 2d9uA6 LEU 17 HB3 -0.06 -0.02 0.03 -0.04 1.64 1.54 2d9uA6 LEU 17 HG -0.25 0.15 -0.02 -0.04 1.64 1.48 2d9uA6 LEU 17 HD13 -0.15 -0.02 -0.09 -0.04 0.93 0.62 2d9uA6 LEU 17 HD23 -0.09 0.01 -0.14 -0.04 0.89 0.62 2d9uA6 SER 18 H -0.36 0.11 0.25 -0.55 8.46 7.92 2d9uA6 SER 18 HA 0.19 0.23 0.66 -0.75 4.49 4.82 2d9uA6 SER 18 HB2 0.11 0.03 -0.22 -0.04 3.95 3.83 2d9uA6 SER 18 HB3 0.32 -0.04 -0.03 -0.04 3.93 4.14 2d9uA6 LYS 19 H 0.29 0.29 0.18 -0.55 8.42 8.63 2d9uA6 LYS 19 HA 0.18 0.19 0.96 -0.75 4.32 4.89 2d9uA6 LYS 19 HB2 -0.20 0.03 -0.00 -0.04 1.87 1.66 2d9uA6 LYS 19 HB3 0.14 -0.01 -0.25 -0.04 1.79 1.64 2d9uA6 LYS 19 HG2 0.52 -0.02 -0.01 -0.04 1.46 1.92 2d9uA6 LYS 19 HG3 0.17 0.02 -0.21 -0.04 1.46 1.41 2d9uA6 LYS 19 HD2 0.22 -0.00 -0.12 -0.04 1.69 1.75 2d9uA6 LYS 19 HD3 0.58 0.00 -0.10 -0.04 1.68 2.12 2d9uA6 LYS 19 HE2 0.17 0.01 -0.08 -0.04 2.99 3.05 2d9uA6 LYS 19 HE3 0.17 0.01 -0.08 -0.04 2.99 3.05 2d9uA6 ARG 20 H 0.09 0.74 0.38 -0.55 8.46 9.12 2d9uA6 ARG 20 HA -0.05 0.20 0.94 -0.75 4.34 4.67 2d9uA6 ARG 20 HB2 -0.32 0.02 0.13 -0.04 1.90 1.69 2d9uA6 ARG 20 HB3 -0.54 -0.02 -0.11 -0.04 1.80 1.09 2d9uA6 ARG 20 HG2 -0.36 0.02 -0.03 -0.04 1.67 1.25 2d9uA6 ARG 20 HG3 -0.23 -0.02 -0.32 -0.04 1.67 1.06 2d9uA6 ARG 20 HD2 -0.48 0.05 -0.09 -0.04 3.22 2.66 2d9uA6 ARG 20 HD3 -1.37 -0.01 -0.08 -0.04 3.22 1.72 2d9uA6 LEU 21 H -0.11 0.22 0.23 -0.55 8.37 8.16 2d9uA6 LEU 21 HA -0.08 0.41 1.06 -0.75 4.35 4.98 2d9uA6 LEU 21 HB2 -0.04 0.04 -0.11 -0.04 1.64 1.49 2d9uA6 LEU 21 HB3 -0.05 0.00 0.05 -0.04 1.64 1.61 2d9uA6 LEU 21 HG -0.04 -0.09 -0.16 -0.04 1.64 1.31 2d9uA6 LEU 21 HD13 -0.03 0.03 -0.17 -0.04 0.93 0.72 2d9uA6 LEU 21 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.77 2d9uA6 ARG 22 H -0.06 0.34 0.21 -0.55 8.46 8.39 2d9uA6 ARG 22 HA -0.06 0.03 0.52 -0.75 4.34 4.08 2d9uA6 ARG 22 HB2 -0.11 0.14 -0.34 -0.04 1.90 1.54 2d9uA6 ARG 22 HB3 -0.07 0.01 -0.05 -0.04 1.80 1.64 2d9uA6 ARG 22 HG2 -0.08 0.01 -0.02 -0.04 1.67 1.54 2d9uA6 ARG 22 HG3 -0.06 -0.07 0.05 -0.04 1.67 1.55 2d9uA6 ARG 22 HD2 -0.07 -0.01 0.17 -0.04 3.22 3.27 2d9uA6 ARG 22 HD3 -0.11 0.05 0.09 -0.04 3.22 3.20 2d9uA6 LYS 23 H -0.04 0.20 0.15 -0.55 8.42 8.18 2d9uA6 LYS 23 HA -0.02 0.06 0.34 -0.75 4.32 3.94 2d9uA6 LYS 23 HB2 -0.03 0.09 -0.30 -0.04 1.87 1.59 2d9uA6 LYS 23 HB3 -0.02 0.05 0.23 -0.04 1.79 2.00 2d9uA6 LYS 23 HG2 -0.02 0.04 0.02 -0.04 1.46 1.45 2d9uA6 LYS 23 HG3 -0.02 0.01 0.08 -0.04 1.46 1.49 2d9uA6 LYS 23 HD2 -0.04 -0.09 0.02 -0.04 1.69 1.55 2d9uA6 LYS 23 HD3 -0.04 0.03 -0.12 -0.04 1.68 1.51 2d9uA6 LYS 23 HE2 -0.02 0.02 -0.00 -0.04 2.99 2.94 2d9uA6 LYS 23 HE3 -0.03 0.01 0.02 -0.04 2.99 2.95 2d9uA6 GLY 24 H -0.03 -0.01 -0.36 -0.55 8.43 7.48 2d9uA6 GLY 24 HA2 -0.02 -0.01 0.22 -0.51 4.01 3.70 2d9uA6 GLY 24 HA3 -0.01 0.12 0.45 -0.51 4.01 4.05 2d9uA6 LYS 25 H -0.03 0.23 -0.29 -0.55 8.42 7.77 2d9uA6 LYS 25 HA -0.02 0.14 0.97 -0.75 4.32 4.66 2d9uA6 LYS 25 HB2 -0.03 0.20 0.11 -0.04 1.87 2.10 2d9uA6 LYS 25 HB3 -0.02 -0.08 -0.07 -0.04 1.79 1.58 2d9uA6 LYS 25 HG2 -0.01 0.11 -0.37 -0.04 1.46 1.15 2d9uA6 LYS 25 HG3 -0.02 -0.01 -0.06 -0.04 1.46 1.33 2d9uA6 LYS 25 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.64 2d9uA6 LYS 25 HD3 -0.00 -0.06 -0.01 -0.04 1.68 1.57 2d9uA6 LYS 25 HE2 -0.00 0.23 0.09 -0.04 2.99 3.26 2d9uA6 LYS 25 HE3 0.00 -0.02 0.05 -0.04 2.99 2.98 2d9uA6 LEU 26 H -0.03 0.16 0.16 -0.55 8.37 8.11 2d9uA6 LEU 26 HA -0.13 0.34 0.99 -0.75 4.35 4.79 2d9uA6 LEU 26 HB2 -0.05 0.01 0.07 -0.04 1.64 1.63 2d9uA6 LEU 26 HB3 -0.10 -0.12 0.20 -0.04 1.64 1.58 2d9uA6 LEU 26 HG -0.08 -0.01 -0.04 -0.04 1.64 1.47 2d9uA6 LEU 26 HD13 -0.77 0.04 -0.16 -0.04 0.93 0.00 2d9uA6 LEU 26 HD23 -0.05 0.03 -0.09 -0.04 0.89 0.73 2d9uA6 GLU 27 H -0.13 0.64 0.25 -0.55 8.60 8.81 2d9uA6 GLU 27 HA -0.00 0.20 0.85 -0.75 4.29 4.59 2d9uA6 GLU 27 HB2 0.04 -0.01 -0.08 -0.04 2.09 2.00 2d9uA6 GLU 27 HB3 0.35 -0.03 -0.35 -0.04 1.99 1.92 2d9uA6 GLU 27 HG2 0.10 0.03 -0.53 -0.04 2.34 1.90 2d9uA6 GLU 27 HG3 0.01 -0.10 -0.52 -0.04 2.34 1.69 2d9uA6 TYR 28 H 0.10 0.79 0.27 -0.55 8.29 8.90 2d9uA6 TYR 28 HA -0.05 0.20 1.10 -0.75 4.56 5.05 2d9uA6 TYR 28 HB2 -0.13 0.01 0.09 -0.04 3.06 2.99 2d9uA6 TYR 28 HB3 -0.30 0.01 -0.03 -0.04 2.98 2.62 2d9uA6 TYR 28 HD2 -0.24 0.09 -0.07 -0.04 7.15 6.89 2d9uA6 TYR 28 HE2 0.05 -0.00 -0.06 -0.04 6.85 6.80 2d9uA6 LEU 29 H -0.57 0.44 0.11 -0.55 8.37 7.81 2d9uA6 LEU 29 HA -1.41 0.06 0.41 -0.75 4.35 2.66 2d9uA6 LEU 29 HB2 -3.24 0.03 0.00 -0.04 1.64 -1.60 2d9uA6 LEU 29 HB3 -0.83 -0.27 0.24 -0.04 1.64 0.74 2d9uA6 LEU 29 HG -0.55 -0.01 -0.18 -0.04 1.64 0.86 2d9uA6 LEU 29 HD13 -1.01 0.05 -0.14 -0.04 0.93 -0.21 2d9uA6 LEU 29 HD23 -0.19 0.01 -0.08 -0.04 0.89 0.59 2d9uA6 VAL 30 H -0.52 0.36 0.41 -0.55 8.24 7.94 2d9uA6 VAL 30 HA -0.50 0.14 0.64 -0.75 4.13 3.66 2d9uA6 VAL 30 HB -1.09 0.01 0.07 -0.04 2.12 1.07 2d9uA6 VAL 30 HG13 -0.94 -0.05 -0.02 -0.04 0.97 -0.08 2d9uA6 VAL 30 HG23 -0.22 0.04 0.09 -0.04 0.95 0.81 2d9uA6 LYS 31 H -0.57 0.18 0.26 -0.55 8.42 7.73 2d9uA6 LYS 31 HA -0.40 0.21 0.99 -0.75 4.32 4.37 2d9uA6 LYS 31 HB2 -0.22 0.05 -0.01 -0.04 1.87 1.65 2d9uA6 LYS 31 HB3 -0.22 -0.09 0.21 -0.04 1.79 1.65 2d9uA6 LYS 31 HG2 -0.06 -0.03 -0.10 -0.04 1.46 1.22 2d9uA6 LYS 31 HG3 -0.05 0.06 -0.44 -0.04 1.46 0.99 2d9uA6 LYS 31 HD2 0.02 0.04 -0.14 -0.04 1.69 1.57 2d9uA6 LYS 31 HD3 -0.08 0.06 0.01 -0.04 1.68 1.63 2d9uA6 LYS 31 HE2 -0.04 -0.05 -0.02 -0.04 2.99 2.84 2d9uA6 LYS 31 HE3 -0.08 0.02 -0.05 -0.04 2.99 2.84 2d9uA6 TRP 32 H -0.10 0.30 0.13 -0.55 7.97 7.74 2d9uA6 TRP 32 HA 0.10 0.22 1.00 -0.75 4.62 5.18 2d9uA6 TRP 32 HB2 0.19 0.15 0.19 -0.04 3.23 3.72 2d9uA6 TRP 32 HB3 0.22 -0.04 0.12 -0.04 3.23 3.49 2d9uA6 TRP 32 HD1 0.00 0.43 0.21 -0.04 7.22 7.83 2d9uA6 TRP 32 HE1 -0.10 -0.04 0.01 -0.04 10.20 10.03 2d9uA6 TRP 32 HE3 0.10 0.07 -0.47 -0.04 7.59 7.25 2d9uA6 TRP 32 HZ2 -0.11 0.04 -0.04 -0.04 7.44 7.29 2d9uA6 TRP 32 HZ3 0.04 -0.11 -0.20 -0.04 7.13 6.81 2d9uA6 TRP 32 HH2 -0.06 0.02 -0.06 -0.04 7.19 7.06 2d9uA6 ARG 33 H 0.28 0.22 0.25 -0.55 8.46 8.65 2d9uA6 ARG 33 HA 0.14 0.05 0.32 -0.75 4.34 4.08 2d9uA6 ARG 33 HB2 0.15 0.04 0.13 -0.04 1.90 2.18 2d9uA6 ARG 33 HB3 0.08 -0.00 0.03 -0.04 1.80 1.87 2d9uA6 ARG 33 HG2 0.05 -0.02 0.03 -0.04 1.67 1.70 2d9uA6 ARG 33 HG3 0.07 -0.01 0.03 -0.04 1.67 1.72 2d9uA6 ARG 33 HD2 0.04 0.01 0.01 -0.04 3.22 3.24 2d9uA6 ARG 33 HD3 0.08 0.03 0.03 -0.04 3.22 3.32 2d9uA6 GLY 34 H 0.04 0.10 0.05 -0.55 8.43 8.08 2d9uA6 GLY 34 HA2 -0.14 -0.02 0.37 -0.51 4.01 3.72 2d9uA6 GLY 34 HA3 -0.23 0.14 0.50 -0.51 4.01 3.92 2d9uA6 TRP 35 H 0.37 0.61 -0.65 -0.55 7.97 7.75 2d9uA6 TRP 35 HA 0.11 0.03 0.83 -0.75 4.62 4.83 2d9uA6 TRP 35 HB2 0.22 0.15 0.12 -0.04 3.23 3.68 2d9uA6 TRP 35 HB3 0.01 -0.07 0.07 -0.04 3.23 3.20 2d9uA6 TRP 35 HD1 0.13 0.26 0.05 -0.04 7.22 7.62 2d9uA6 TRP 35 HE1 -0.06 0.04 -0.01 -0.04 10.20 10.13 2d9uA6 TRP 35 HE3 -0.56 -0.01 0.01 -0.04 7.59 6.98 2d9uA6 TRP 35 HZ2 -0.11 -0.12 -0.02 -0.04 7.44 7.16 2d9uA6 TRP 35 HZ3 -0.17 -0.01 -0.01 -0.04 7.13 6.89 2d9uA6 TRP 35 HH2 -0.09 -0.03 -0.02 -0.04 7.19 7.02 2d9uA6 SER 36 H 0.37 0.11 0.12 -0.55 8.46 8.51 2d9uA6 SER 36 HA 0.14 0.05 0.26 -0.75 4.49 4.18 2d9uA6 SER 36 HB2 0.17 0.00 0.07 -0.04 3.95 4.15 2d9uA6 SER 36 HB3 0.07 -0.10 0.08 -0.04 3.93 3.94 2d9uA6 SER 37 H 0.07 0.11 0.13 -0.55 8.46 8.22 2d9uA6 SER 37 HA 0.05 0.13 0.33 -0.75 4.49 4.23 2d9uA6 SER 37 HB2 0.02 -0.04 0.07 -0.04 3.95 3.95 2d9uA6 SER 37 HB3 -0.01 0.05 0.01 -0.04 3.93 3.94 2d9uA6 LYS 38 H -0.01 0.02 -0.25 -0.55 8.42 7.63 2d9uA6 LYS 38 HA -0.01 0.04 0.31 -0.75 4.32 3.91 2d9uA6 LYS 38 HB2 -0.22 -0.06 -0.02 -0.04 1.87 1.52 2d9uA6 LYS 38 HB3 -0.20 0.06 -0.05 -0.04 1.79 1.55 2d9uA6 LYS 38 HG2 -0.02 0.03 0.04 -0.04 1.46 1.47 2d9uA6 LYS 38 HG3 -0.03 -0.05 0.03 -0.04 1.46 1.37 2d9uA6 LYS 38 HD2 -0.01 0.00 0.00 -0.04 1.69 1.64 2d9uA6 LYS 38 HD3 -0.07 -0.00 -0.01 -0.04 1.68 1.56 2d9uA6 LYS 38 HE2 -0.05 0.02 -0.01 -0.04 2.99 2.91 2d9uA6 LYS 38 HE3 -0.01 0.00 0.00 -0.04 2.99 2.95 2d9uA6 HIS 39 H 0.02 0.32 -0.70 -0.55 8.41 7.51 2d9uA6 HIS 39 HA 0.09 0.07 0.54 -0.75 4.63 4.59 2d9uA6 HIS 39 HB2 0.33 0.18 -0.02 -0.04 3.26 3.72 2d9uA6 HIS 39 HB3 0.06 -0.05 0.15 -0.04 3.20 3.31 2d9uA6 HIS 39 HD2 0.07 0.05 -0.05 -0.04 6.97 7.00 2d9uA6 HIS 39 HE1 0.21 -0.02 -0.00 -0.04 7.75 7.89 2d9uA6 ASN 40 H 0.11 0.31 -0.67 -0.55 8.53 7.73 2d9uA6 ASN 40 HA 0.26 0.05 0.79 -0.75 4.76 5.11 2d9uA6 ASN 40 HB2 -0.02 0.02 0.07 -0.04 2.88 2.92 2d9uA6 ASN 40 HB3 -0.21 -0.10 0.04 -0.04 2.79 2.47 2d9uA6 ASN 40 HD21 -0.25 -0.10 -0.09 -0.04 7.03 6.54 2d9uA6 ASN 40 HD22 -0.18 -0.14 -0.04 -0.04 7.74 7.34 2d9uA6 SER 41 H 0.08 0.29 0.19 -0.55 8.46 8.47 2d9uA6 SER 41 HA 0.18 0.15 0.81 -0.75 4.49 4.88 2d9uA6 SER 41 HB2 0.54 -0.06 0.01 -0.04 3.95 4.40 2d9uA6 SER 41 HB3 0.16 0.02 -0.05 -0.04 3.93 4.02 2d9uA6 TRP 42 H 0.36 0.20 0.06 -0.55 7.97 8.04 2d9uA6 TRP 42 HA -0.00 0.09 0.55 -0.75 4.62 4.50 2d9uA6 TRP 42 HB2 -0.01 0.02 0.10 -0.04 3.23 3.30 2d9uA6 TRP 42 HB3 -0.03 -0.01 -0.17 -0.04 3.23 2.98 2d9uA6 TRP 42 HD1 0.01 0.04 -0.06 -0.04 7.22 7.17 2d9uA6 TRP 42 HE1 -0.01 0.05 -0.09 -0.04 10.20 10.10 2d9uA6 TRP 42 HE3 -0.08 0.01 -0.54 -0.04 7.59 6.93 2d9uA6 TRP 42 HZ2 -0.02 0.04 -0.09 -0.04 7.44 7.33 2d9uA6 TRP 42 HZ3 -0.10 -0.03 -0.20 -0.04 7.13 6.77 2d9uA6 TRP 42 HH2 -0.03 -0.00 -0.19 -0.04 7.19 6.93 2d9uA6 GLU 43 H 0.07 0.39 0.27 -0.55 8.60 8.78 2d9uA6 GLU 43 HA 0.11 0.22 0.89 -0.75 4.29 4.76 2d9uA6 GLU 43 HB2 0.09 -0.02 0.06 -0.04 2.09 2.18 2d9uA6 GLU 43 HB3 0.10 0.02 0.06 -0.04 1.99 2.13 2d9uA6 GLU 43 HG2 0.18 0.10 -0.17 -0.04 2.34 2.41 2d9uA6 GLU 43 HG3 0.27 -0.02 -0.05 -0.04 2.34 2.50 2d9uA6 PRO 44 HA 0.03 0.31 0.58 -0.51 4.44 4.85 2d9uA6 PRO 44 HB2 0.04 -0.13 0.08 -0.04 2.28 2.22 2d9uA6 PRO 44 HB3 0.03 0.08 0.07 -0.04 2.02 2.16 2d9uA6 PRO 44 HG2 0.05 -0.06 0.06 -0.04 2.03 2.04 2d9uA6 PRO 44 HG3 0.03 0.11 0.06 -0.04 2.03 2.20 2d9uA6 PRO 44 HD2 0.07 0.10 0.23 -0.04 3.68 4.04 2d9uA6 PRO 44 HD3 0.06 0.23 0.19 -0.04 3.65 4.09 2d9uA6 GLU 45 H 0.04 0.65 0.41 -0.55 8.60 9.15 2d9uA6 GLU 45 HA 0.28 0.06 0.43 -0.75 4.29 4.30 2d9uA6 GLU 45 HB2 0.26 0.02 0.16 -0.04 2.09 2.50 2d9uA6 GLU 45 HB3 0.10 -0.03 0.17 -0.04 1.99 2.18 2d9uA6 GLU 45 HG2 0.11 0.06 -0.10 -0.04 2.34 2.37 2d9uA6 GLU 45 HG3 0.24 -0.01 0.06 -0.04 2.34 2.59 2d9uA6 GLU 46 H 0.06 0.04 -0.32 -0.55 8.60 7.83 2d9uA6 GLU 46 HA 0.05 0.14 0.39 -0.75 4.29 4.11 2d9uA6 GLU 46 HB2 0.03 0.05 0.07 -0.04 2.09 2.20 2d9uA6 GLU 46 HB3 0.03 -0.04 0.08 -0.04 1.99 2.03 2d9uA6 GLU 46 HG2 0.04 -0.11 -0.08 -0.04 2.34 2.14 2d9uA6 GLU 46 HG3 0.03 0.06 -0.36 -0.04 2.34 2.03 2d9uA6 ASN 47 H 0.07 0.43 -0.48 -0.55 8.53 8.00 2d9uA6 ASN 47 HA 0.04 0.11 0.57 -0.75 4.76 4.73 2d9uA6 ASN 47 HB2 0.07 0.19 0.08 -0.04 2.88 3.18 2d9uA6 ASN 47 HB3 0.07 -0.06 -0.01 -0.04 2.79 2.76 2d9uA6 ASN 47 HD21 0.06 -0.03 0.04 -0.04 7.03 7.06 2d9uA6 ASN 47 HD22 0.03 0.01 0.02 -0.04 7.74 7.75 2d9uA6 ILE 48 H 0.07 0.25 -0.33 -0.55 8.25 7.69 2d9uA6 ILE 48 HA 0.03 -0.06 0.51 -0.75 4.18 3.91 2d9uA6 ILE 48 HB 0.03 0.14 0.19 -0.04 1.89 2.21 2d9uA6 ILE 48 HG12 0.12 0.11 0.03 -0.04 1.49 1.71 2d9uA6 ILE 48 HG13 0.09 -0.06 0.00 -0.04 1.21 1.19 2d9uA6 ILE 48 HG23 -0.07 -0.02 -0.10 -0.04 0.93 0.70 2d9uA6 ILE 48 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.75 2d9uA6 LEU 49 H 0.03 0.15 0.25 -0.55 8.37 8.26 2d9uA6 LEU 49 HA 0.02 0.19 0.60 -0.75 4.35 4.41 2d9uA6 LEU 49 HB2 0.03 -0.08 0.13 -0.04 1.64 1.67 2d9uA6 LEU 49 HB3 0.02 -0.01 0.05 -0.04 1.64 1.66 2d9uA6 LEU 49 HG 0.04 0.23 0.06 -0.04 1.64 1.93 2d9uA6 LEU 49 HD13 0.04 -0.02 0.04 -0.04 0.93 0.94 2d9uA6 LEU 49 HD23 0.03 0.02 -0.09 -0.04 0.89 0.81 2d9uA6 ASP 50 H 0.02 0.03 0.09 -0.55 8.40 7.98 2d9uA6 ASP 50 HA 0.01 0.18 0.61 -0.75 4.63 4.67 2d9uA6 ASP 50 HB2 0.00 -0.01 0.17 -0.04 2.71 2.83 2d9uA6 ASP 50 HB3 -0.00 -0.08 0.04 -0.04 2.70 2.61 2d9uA6 PRO 51 HA -0.02 0.12 0.41 -0.51 4.44 4.44 2d9uA6 PRO 51 HB2 -0.01 0.01 -0.02 -0.04 2.28 2.23 2d9uA6 PRO 51 HB3 -0.01 0.11 0.11 -0.04 2.02 2.19 2d9uA6 PRO 51 HG2 -0.00 -0.05 0.14 -0.04 2.03 2.08 2d9uA6 PRO 51 HG3 0.00 0.11 0.12 -0.04 2.03 2.22 2d9uA6 PRO 51 HD2 0.00 0.04 0.29 -0.04 3.68 3.97 2d9uA6 PRO 51 HD3 0.00 0.42 0.34 -0.04 3.65 4.38 2d9uA6 ARG 52 H -0.01 0.20 -0.05 -0.55 8.46 8.04 2d9uA6 ARG 52 HA -0.02 0.06 0.32 -0.75 4.34 3.95 2d9uA6 ARG 52 HB2 -0.01 -0.01 0.03 -0.04 1.90 1.87 2d9uA6 ARG 52 HB3 -0.01 0.07 0.01 -0.04 1.80 1.83 2d9uA6 ARG 52 HG2 -0.01 0.03 0.06 -0.04 1.67 1.72 2d9uA6 ARG 52 HG3 -0.01 -0.05 0.10 -0.04 1.67 1.68 2d9uA6 ARG 52 HD2 -0.00 0.04 0.02 -0.04 3.22 3.24 2d9uA6 ARG 52 HD3 -0.00 0.02 0.03 -0.04 3.22 3.23 2d9uA6 LEU 53 H -0.04 0.12 -0.57 -0.55 8.37 7.33 2d9uA6 LEU 53 HA -0.06 0.07 0.43 -0.75 4.35 4.03 2d9uA6 LEU 53 HB2 -0.11 0.09 0.07 -0.04 1.64 1.65 2d9uA6 LEU 53 HB3 -0.14 -0.11 -0.01 -0.04 1.64 1.33 2d9uA6 LEU 53 HG -0.05 -0.07 -0.02 -0.04 1.64 1.46 2d9uA6 LEU 53 HD13 -0.08 -0.00 -0.05 -0.04 0.93 0.75 2d9uA6 LEU 53 HD23 -0.07 -0.01 -0.15 -0.04 0.89 0.61 2d9uA6 LEU 54 H -0.10 0.24 -0.04 -0.55 8.37 7.93 2d9uA6 LEU 54 HA -0.23 -0.00 0.36 -0.75 4.35 3.72 2d9uA6 LEU 54 HB2 -0.07 0.10 0.22 -0.04 1.64 1.85 2d9uA6 LEU 54 HB3 -0.07 -0.01 -0.01 -0.04 1.64 1.50 2d9uA6 LEU 54 HG -0.19 -0.01 0.05 -0.04 1.64 1.46 2d9uA6 LEU 54 HD13 -0.03 0.02 -0.00 -0.04 0.93 0.88 2d9uA6 LEU 54 HD23 -0.38 -0.02 0.02 -0.04 0.89 0.47 2d9uA6 LEU 55 H -0.03 0.58 -0.15 -0.55 8.37 8.22 2d9uA6 LEU 55 HA -0.00 -0.01 0.35 -0.75 4.35 3.93 2d9uA6 LEU 55 HB2 -0.01 0.12 0.08 -0.04 1.64 1.79 2d9uA6 LEU 55 HB3 -0.01 -0.01 -0.01 -0.04 1.64 1.57 2d9uA6 LEU 55 HG -0.02 0.14 -0.15 -0.04 1.64 1.57 2d9uA6 LEU 55 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.79 2d9uA6 LEU 55 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.81 2d9uA6 ALA 56 H -0.01 0.54 -0.13 -0.55 8.40 8.25 2d9uA6 ALA 56 HA 0.00 -0.03 0.37 -0.75 4.34 3.92 2d9uA6 ALA 56 HB3 0.00 0.04 0.16 -0.04 1.41 1.57 2d9uA6 PHE 57 H 0.10 0.41 -0.37 -0.55 8.34 7.92 2d9uA6 PHE 57 HA -0.03 0.08 0.59 -0.75 4.62 4.51 2d9uA6 PHE 57 HB2 -0.12 0.01 0.05 -0.04 3.15 3.05 2d9uA6 PHE 57 HB3 -0.11 0.04 0.10 -0.04 3.06 3.04 2d9uA6 PHE 57 HD2 0.03 0.08 -0.16 -0.04 7.28 7.19 2d9uA6 PHE 57 HE2 0.11 0.18 -0.15 -0.04 7.38 7.49 2d9uA6 PHE 57 HZ 0.11 -0.06 -0.04 -0.04 7.32 7.29 2d9uA6 GLN 58 H 0.08 0.74 0.17 -0.55 8.47 8.91 2d9uA6 GLN 58 HA -0.00 -0.04 0.33 -0.75 4.36 3.89 2d9uA6 GLN 58 HB2 0.01 0.09 0.15 -0.04 2.15 2.36 2d9uA6 GLN 58 HB3 0.01 -0.03 0.00 -0.04 2.02 1.96 2d9uA6 GLN 58 HG2 0.05 -0.05 0.01 -0.04 2.40 2.38 2d9uA6 GLN 58 HG3 0.02 0.20 -0.14 -0.04 2.39 2.43 2d9uA6 GLN 58 HE21 -0.01 -0.06 -0.22 -0.04 6.97 6.64 2d9uA6 GLN 58 HE22 0.01 -0.00 -0.07 -0.04 7.69 7.59 2d9uA6 LYS 59 H -0.02 0.53 -0.50 -0.55 8.42 7.87 2d9uA6 LYS 59 HA -0.02 0.01 0.42 -0.75 4.32 3.97 2d9uA6 LYS 59 HB2 -0.03 -0.05 0.04 -0.04 1.87 1.79 2d9uA6 LYS 59 HB3 -0.03 0.19 0.08 -0.04 1.79 1.98 2d9uA6 LYS 59 HG2 -0.06 0.01 -0.30 -0.04 1.46 1.07 2d9uA6 LYS 59 HG3 -0.05 -0.05 0.00 -0.04 1.46 1.32 2d9uA6 LYS 59 HD2 -0.03 -0.05 -0.02 -0.04 1.69 1.55 2d9uA6 LYS 59 HD3 -0.03 0.08 0.00 -0.04 1.68 1.69 2d9uA6 LYS 59 HE2 -0.06 -0.02 -0.04 -0.04 2.99 2.83 2d9uA6 LYS 59 HE3 -0.04 -0.03 -0.02 -0.04 2.99 2.87 2d9uA6 LYS 60 H -0.12 0.35 -0.04 -0.55 8.42 8.06 2d9uA6 LYS 60 HA -0.09 0.00 0.47 -0.75 4.32 3.95 2d9uA6 LYS 60 HB2 -0.44 0.06 0.20 -0.04 1.87 1.64 2d9uA6 LYS 60 HB3 -0.16 -0.07 0.08 -0.04 1.79 1.59 2d9uA6 LYS 60 HG2 -0.05 -0.08 0.10 -0.04 1.46 1.38 2d9uA6 LYS 60 HG3 -0.05 0.34 0.29 -0.04 1.46 2.00 2d9uA6 LYS 60 HD2 0.09 0.05 0.05 -0.04 1.69 1.83 2d9uA6 LYS 60 HD3 -0.01 -0.05 0.05 -0.04 1.68 1.63 2d9uA6 LYS 60 HE2 -0.01 -0.04 0.03 -0.04 2.99 2.93 2d9uA6 LYS 60 HE3 0.02 0.02 0.03 -0.04 2.99 3.02 2d9uA6 GLU 61 H -0.35 0.67 -0.13 -0.55 8.60 8.24 2d9uA6 GLU 61 HA -0.23 -0.06 0.27 -0.75 4.29 3.52 2d9uA6 GLU 61 HB2 -0.09 0.29 0.07 -0.04 2.09 2.32 2d9uA6 GLU 61 HB3 -0.06 -0.05 -0.07 -0.04 1.99 1.77 2d9uA6 GLU 61 HG2 -0.30 -0.05 -0.05 -0.04 2.34 1.89 2d9uA6 GLU 61 HG3 -0.36 0.09 -0.25 -0.04 2.34 1.77 2d9uA6 HIS 62 H 0.03 0.33 -0.50 -0.55 8.41 7.72 2d9uA6 HIS 62 HA -0.04 -0.05 0.28 -0.75 4.63 4.06 2d9uA6 HIS 62 HB2 -0.04 -0.04 0.10 -0.04 3.26 3.25 2d9uA6 HIS 62 HB3 -0.05 0.18 0.14 -0.04 3.20 3.43 2d9uA6 HIS 62 HD2 -0.02 -0.03 -0.04 -0.04 6.97 6.83 2d9uA6 HIS 62 HE1 -0.02 -0.03 -0.06 -0.04 7.75 7.60 2d9uA6 GLU 63 H 0.12 0.35 -0.13 -0.55 8.60 8.39 2d9uA6 GLU 63 HA 0.15 0.04 0.45 -0.75 4.29 4.18 2d9uA6 GLU 63 HB2 0.02 0.10 0.19 -0.04 2.09 2.36 2d9uA6 GLU 63 HB3 0.02 -0.03 -0.03 -0.04 1.99 1.91 2d9uA6 GLU 63 HG2 0.05 -0.02 0.03 -0.04 2.34 2.37 2d9uA6 GLU 63 HG3 0.11 -0.02 0.03 -0.04 2.34 2.41 2d9uA6 LYS 64 H -0.03 0.26 -0.06 -0.55 8.42 8.03 2d9uA6 LYS 64 HA -0.01 -0.07 0.30 -0.75 4.32 3.80 2d9uA6 LYS 64 HB2 -0.08 0.08 0.13 -0.04 1.87 1.97 2d9uA6 LYS 64 HB3 -0.01 -0.08 -0.03 -0.04 1.79 1.62 2d9uA6 LYS 64 HG2 -0.07 0.03 -0.03 -0.04 1.46 1.34 2d9uA6 LYS 64 HG3 -0.12 -0.07 -0.05 -0.04 1.46 1.18 2d9uA6 LYS 64 HD2 0.02 0.03 0.04 -0.04 1.69 1.74 2d9uA6 LYS 64 HD3 0.02 -0.01 0.00 -0.04 1.68 1.65 2d9uA6 LYS 64 HE2 0.13 -0.03 0.02 -0.04 2.99 3.07 2d9uA6 LYS 64 HE3 0.07 0.00 0.00 -0.04 2.99 3.02 2d9uA6 GLU 65 H -0.04 0.64 -0.38 -0.55 8.60 8.28 2d9uA6 GLU 65 HA -0.02 -0.13 0.37 -0.75 4.29 3.76 2d9uA6 GLU 65 HB2 -0.06 0.04 -0.03 -0.04 2.09 2.00 2d9uA6 GLU 65 HB3 -0.10 0.10 -0.12 -0.04 1.99 1.82 2d9uA6 GLU 65 HG2 -0.05 -0.16 -0.07 -0.04 2.34 2.01 2d9uA6 GLU 65 HG3 -0.03 -0.07 0.03 -0.04 2.34 2.24 2d9uA6 VAL 66 H -0.02 0.04 0.20 -0.55 8.24 7.91 2d9uA6 VAL 66 HA -0.02 0.18 0.53 -0.75 4.13 4.07 2d9uA6 VAL 66 HB -0.01 -0.03 0.13 -0.04 2.12 2.17 2d9uA6 VAL 66 HG13 -0.00 0.01 0.09 -0.04 0.97 1.02 2d9uA6 VAL 66 HG23 -0.01 -0.03 0.05 -0.04 0.95 0.91 2d9uA6 GLN 67 H -0.05 0.04 -0.35 -0.55 8.47 7.56 2d9uA6 GLN 67 HA -0.05 0.11 0.50 -0.75 4.36 4.16 2d9uA6 GLN 67 HB2 -0.02 0.14 -0.14 -0.04 2.15 2.09 2d9uA6 GLN 67 HB3 -0.03 -0.08 0.00 -0.04 2.02 1.88 2d9uA6 GLN 67 HG2 -0.03 0.02 -0.07 -0.04 2.40 2.28 2d9uA6 GLN 67 HG3 -0.02 -0.02 -0.04 -0.04 2.39 2.27 2d9uA6 GLN 67 HE21 -0.02 0.02 -0.12 -0.04 6.97 6.80 2d9uA6 GLN 67 HE22 -0.02 -0.03 -0.10 -0.04 7.69 7.49 2d9uA6 ASN 68 H -0.11 0.28 0.04 -0.55 8.53 8.20 2d9uA6 ASN 68 HA -0.08 0.07 0.75 -0.75 4.76 4.74 2d9uA6 ASN 68 HB2 -0.17 0.01 -0.22 -0.04 2.88 2.46 2d9uA6 ASN 68 HB3 -0.40 0.05 0.01 -0.04 2.79 2.42 2d9uA6 ASN 68 HD21 -0.28 -0.01 -0.07 -0.04 7.03 6.63 2d9uA6 ASN 68 HD22 -0.05 -0.03 -0.06 -0.04 7.74 7.56 2d9uA6 SER 69 H -0.05 0.13 0.10 -0.55 8.46 8.09 2d9uA6 SER 69 HA -0.02 0.11 0.75 -0.75 4.49 4.57 2d9uA6 SER 69 HB2 -0.01 0.03 0.06 -0.04 3.95 3.99 2d9uA6 SER 69 HB3 -0.02 -0.04 0.04 -0.04 3.93 3.87 2d9uA6 GLY 70 H 0.01 0.07 0.15 -0.55 8.43 8.13 2d9uA6 GLY 70 HA2 0.05 0.10 0.44 -0.51 4.01 4.09 2d9uA6 GLY 70 HA3 0.04 0.01 0.33 -0.51 4.01 3.88 2d9uA6 PRO 71 HA 0.01 0.07 0.41 -0.51 4.44 4.42 2d9uA6 PRO 71 HB2 0.01 -0.00 -0.08 -0.04 2.28 2.17 2d9uA6 PRO 71 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 2d9uA6 PRO 71 HG2 0.02 -0.00 0.02 -0.04 2.03 2.02 2d9uA6 PRO 71 HG3 0.02 0.04 0.05 -0.04 2.03 2.10 2d9uA6 PRO 71 HD2 0.04 0.06 0.21 -0.04 3.68 3.95 2d9uA6 PRO 71 HD3 0.04 0.19 0.20 -0.04 3.65 4.04 2d9uA6 SER 72 H 0.01 0.17 0.12 -0.55 8.46 8.21 2d9uA6 SER 72 HA 0.01 0.17 0.92 -0.75 4.49 4.83 2d9uA6 SER 72 HB2 0.00 0.00 0.10 -0.04 3.95 4.02 2d9uA6 SER 72 HB3 0.00 0.03 -0.09 -0.04 3.93 3.83 2d9uA6 SER 73 H 0.00 0.20 0.04 -0.55 8.46 8.15 2d9uA6 SER 73 HA 0.00 0.01 0.37 -0.75 4.49 4.12 2d9uA6 SER 73 HB2 0.00 0.02 0.13 -0.04 3.95 4.06 2d9uA6 SER 73 HB3 0.00 0.01 0.21 -0.04 3.93 4.12 2d9uA6 GLY 74 H 0.00 0.32 0.34 -0.55 8.43 8.55 2d9uA6 GLY 74 HA2 0.00 0.04 0.17 -0.51 4.01 3.71 2d9uA6 GLY 74 HA3 0.00 0.12 0.28 -0.51 4.01 3.90