============================================================================= 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 0.273 10.565 -7.428 -99.200 -91.000 TYR 28 0.840 -7.475 -4.779 -1.864 -99.200 -91.000 TRP 32 1.040 -2.617 8.175 -1.436 -99.200 -91.000 TRP6 32 1.020 -1.365 6.937 -3.006 -99.200 -91.000 TRP 35 1.040 -1.574 14.355 0.461 -99.200 -91.000 TRP6 35 1.020 -2.290 16.594 0.259 -99.200 -91.000 HIS 39 0.900 -6.275 15.926 -0.493 -99.200 -91.000 TRP 42 1.040 -11.428 4.256 -1.156 -99.200 -91.000 TRP6 42 1.020 -11.742 2.304 0.131 -99.200 -91.000 PHE 57 1.000 -7.660 -5.161 4.239 -99.200 -91.000 HIS 62 0.900 -7.665 -15.593 11.405 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d9uA2 GLY 1 HA2 -0.00 -0.03 0.15 -0.51 4.01 3.61 2d9uA2 GLY 1 HA3 -0.00 -0.06 0.20 -0.51 4.01 3.64 2d9uA2 SER 2 H -0.00 0.20 0.15 -0.55 8.46 8.26 2d9uA2 SER 2 HA -0.00 0.12 0.63 -0.75 4.49 4.48 2d9uA2 SER 2 HB2 -0.01 -0.02 0.06 -0.04 3.95 3.94 2d9uA2 SER 2 HB3 -0.01 0.13 -0.17 -0.04 3.93 3.84 2d9uA2 SER 3 H -0.01 0.30 0.21 -0.55 8.46 8.41 2d9uA2 SER 3 HA -0.01 0.11 0.51 -0.75 4.49 4.35 2d9uA2 SER 3 HB2 -0.00 -0.03 -0.20 -0.04 3.95 3.68 2d9uA2 SER 3 HB3 -0.00 -0.04 0.03 -0.04 3.93 3.88 2d9uA2 GLY 4 H -0.01 0.24 0.18 -0.55 8.43 8.30 2d9uA2 GLY 4 HA2 -0.01 0.03 0.35 -0.51 4.01 3.87 2d9uA2 GLY 4 HA3 -0.01 0.13 0.45 -0.51 4.01 4.07 2d9uA2 SER 5 H -0.02 0.19 0.11 -0.55 8.46 8.19 2d9uA2 SER 5 HA -0.01 0.19 0.94 -0.75 4.49 4.86 2d9uA2 SER 5 HB2 -0.01 -0.01 0.16 -0.04 3.95 4.05 2d9uA2 SER 5 HB3 -0.01 -0.00 -0.01 -0.04 3.93 3.86 2d9uA2 SER 6 H -0.01 0.24 0.06 -0.55 8.46 8.20 2d9uA2 SER 6 HA -0.03 0.13 0.71 -0.75 4.49 4.55 2d9uA2 SER 6 HB2 -0.02 -0.00 0.01 -0.04 3.95 3.91 2d9uA2 SER 6 HB3 -0.01 0.01 0.20 -0.04 3.93 4.09 2d9uA2 GLY 7 H -0.03 0.31 0.06 -0.55 8.43 8.23 2d9uA2 GLY 7 HA2 -0.01 0.12 0.57 -0.51 4.01 4.17 2d9uA2 GLY 7 HA3 -0.01 -0.02 0.27 -0.51 4.01 3.74 2d9uA2 GLU 8 H -0.03 0.09 0.09 -0.55 8.60 8.20 2d9uA2 GLU 8 HA -0.04 0.20 0.74 -0.75 4.29 4.43 2d9uA2 GLU 8 HB2 -0.04 -0.02 0.05 -0.04 2.09 2.04 2d9uA2 GLU 8 HB3 -0.06 0.03 0.09 -0.04 1.99 2.00 2d9uA2 GLU 8 HG2 0.03 0.03 0.03 -0.04 2.34 2.39 2d9uA2 GLU 8 HG3 0.00 -0.03 -0.10 -0.04 2.34 2.17 2d9uA2 GLN 9 H -0.19 0.14 0.13 -0.55 8.47 8.01 2d9uA2 GLN 9 HA -0.17 0.13 0.78 -0.75 4.36 4.34 2d9uA2 GLN 9 HB2 -0.22 -0.02 0.13 -0.04 2.15 1.99 2d9uA2 GLN 9 HB3 -0.18 0.06 -0.05 -0.04 2.02 1.81 2d9uA2 GLN 9 HG2 0.08 0.02 -0.01 -0.04 2.40 2.45 2d9uA2 GLN 9 HG3 0.02 0.03 -0.01 -0.04 2.39 2.39 2d9uA2 GLN 9 HE21 -0.02 -0.00 0.02 -0.04 6.97 6.93 2d9uA2 GLN 9 HE22 -0.01 0.06 0.02 -0.04 7.69 7.72 2d9uA2 VAL 10 H -0.22 0.16 0.16 -0.55 8.24 7.79 2d9uA2 VAL 10 HA -0.35 0.03 0.42 -0.75 4.13 3.47 2d9uA2 VAL 10 HB -0.09 -0.03 0.13 -0.04 2.12 2.08 2d9uA2 VAL 10 HG13 -0.02 0.02 -0.17 -0.04 0.97 0.76 2d9uA2 VAL 10 HG23 -0.09 0.02 0.06 -0.04 0.95 0.90 2d9uA2 PHE 11 H -0.21 0.16 0.21 -0.55 8.34 7.95 2d9uA2 PHE 11 HA -0.23 0.11 0.82 -0.75 4.62 4.57 2d9uA2 PHE 11 HB2 -0.04 -0.01 0.13 -0.04 3.15 3.19 2d9uA2 PHE 11 HB3 -0.93 -0.02 0.00 -0.04 3.06 2.08 2d9uA2 PHE 11 HD2 -0.48 -0.04 0.01 -0.04 7.28 6.73 2d9uA2 PHE 11 HE2 -0.19 -0.04 0.00 -0.04 7.38 7.11 2d9uA2 PHE 11 HZ -0.12 -0.07 0.04 -0.04 7.32 7.12 2d9uA2 ALA 12 H 0.60 0.16 0.11 -0.55 8.40 8.72 2d9uA2 ALA 12 HA 0.32 0.22 0.92 -0.75 4.34 5.05 2d9uA2 ALA 12 HB3 0.19 0.01 0.04 -0.04 1.41 1.61 2d9uA2 ALA 13 H 0.27 0.21 -0.00 -0.55 8.40 8.34 2d9uA2 ALA 13 HA -0.54 0.04 0.39 -0.75 4.34 3.48 2d9uA2 ALA 13 HB3 -0.23 0.01 0.02 -0.04 1.41 1.17 2d9uA2 GLU 14 H -0.15 0.60 0.33 -0.55 8.60 8.83 2d9uA2 GLU 14 HA -0.02 0.01 0.42 -0.75 4.29 3.94 2d9uA2 GLU 14 HB2 -0.00 -0.04 0.15 -0.04 2.09 2.16 2d9uA2 GLU 14 HB3 -0.08 0.01 0.30 -0.04 1.99 2.17 2d9uA2 GLU 14 HG2 -0.04 -0.00 -0.18 -0.04 2.34 2.08 2d9uA2 GLU 14 HG3 -0.01 -0.04 0.01 -0.04 2.34 2.25 2d9uA2 CYS 15 H -0.18 0.18 0.19 -0.55 8.50 8.15 2d9uA2 CYS 15 HA -0.13 0.04 0.41 -0.75 4.58 4.14 2d9uA2 CYS 15 HB2 -0.06 0.08 -0.38 -0.04 2.97 2.57 2d9uA2 CYS 15 HB3 -0.07 0.05 -0.14 -0.04 2.97 2.77 2d9uA2 ILE 16 H -0.15 0.15 0.10 -0.55 8.25 7.80 2d9uA2 ILE 16 HA -0.31 0.14 0.51 -0.75 4.18 3.78 2d9uA2 ILE 16 HB -0.28 0.05 0.03 -0.04 1.89 1.65 2d9uA2 ILE 16 HG12 -0.31 0.01 -0.16 -0.04 1.49 0.98 2d9uA2 ILE 16 HG13 -0.26 -0.13 -0.12 -0.04 1.21 0.67 2d9uA2 ILE 16 HG23 -0.72 -0.02 -0.15 -0.04 0.93 -0.01 2d9uA2 ILE 16 HD13 -0.47 0.04 -0.25 -0.04 0.88 0.16 2d9uA2 LEU 17 H -0.32 0.65 0.38 -0.55 8.37 8.53 2d9uA2 LEU 17 HA -0.01 0.17 0.79 -0.75 4.35 4.54 2d9uA2 LEU 17 HB2 -0.21 -0.07 0.13 -0.04 1.64 1.44 2d9uA2 LEU 17 HB3 -0.05 -0.01 0.05 -0.04 1.64 1.58 2d9uA2 LEU 17 HG -0.23 0.13 0.04 -0.04 1.64 1.54 2d9uA2 LEU 17 HD13 -0.13 -0.01 -0.06 -0.04 0.93 0.69 2d9uA2 LEU 17 HD23 -0.07 0.01 -0.11 -0.04 0.89 0.68 2d9uA2 SER 18 H -0.34 0.10 0.27 -0.55 8.46 7.94 2d9uA2 SER 18 HA 0.20 0.24 0.71 -0.75 4.49 4.88 2d9uA2 SER 18 HB2 0.11 0.02 -0.19 -0.04 3.95 3.85 2d9uA2 SER 18 HB3 0.30 -0.03 -0.02 -0.04 3.93 4.13 2d9uA2 LYS 19 H 0.29 0.28 0.21 -0.55 8.42 8.65 2d9uA2 LYS 19 HA 0.22 0.20 0.99 -0.75 4.32 4.97 2d9uA2 LYS 19 HB2 -0.08 0.05 0.07 -0.04 1.87 1.86 2d9uA2 LYS 19 HB3 0.17 -0.00 -0.18 -0.04 1.79 1.74 2d9uA2 LYS 19 HG2 0.57 -0.02 -0.03 -0.04 1.46 1.94 2d9uA2 LYS 19 HG3 0.21 0.00 -0.18 -0.04 1.46 1.45 2d9uA2 LYS 19 HD2 0.48 -0.00 -0.09 -0.04 1.69 2.04 2d9uA2 LYS 19 HD3 0.34 0.02 -0.08 -0.04 1.68 1.92 2d9uA2 LYS 19 HE2 0.09 -0.02 -0.17 -0.04 2.99 2.85 2d9uA2 LYS 19 HE3 0.02 -0.00 -0.14 -0.04 2.99 2.83 2d9uA2 ARG 20 H 0.01 0.74 0.36 -0.55 8.46 9.02 2d9uA2 ARG 20 HA -0.04 0.15 0.76 -0.75 4.34 4.46 2d9uA2 ARG 20 HB2 -0.28 0.03 0.02 -0.04 1.90 1.64 2d9uA2 ARG 20 HB3 -0.39 0.03 -0.26 -0.04 1.80 1.13 2d9uA2 ARG 20 HG2 -0.31 -0.03 -0.11 -0.04 1.67 1.17 2d9uA2 ARG 20 HG3 -0.24 -0.04 -0.31 -0.04 1.67 1.04 2d9uA2 ARG 20 HD2 -0.54 0.04 -0.14 -0.04 3.22 2.54 2d9uA2 ARG 20 HD3 -1.55 0.00 -0.15 -0.04 3.22 1.49 2d9uA2 LEU 21 H -0.08 0.21 0.15 -0.55 8.37 8.11 2d9uA2 LEU 21 HA -0.08 0.32 1.15 -0.75 4.35 4.98 2d9uA2 LEU 21 HB2 -0.04 -0.01 -0.01 -0.04 1.64 1.54 2d9uA2 LEU 21 HB3 -0.04 -0.01 0.17 -0.04 1.64 1.72 2d9uA2 LEU 21 HG -0.04 -0.05 -0.17 -0.04 1.64 1.34 2d9uA2 LEU 21 HD13 -0.03 0.05 -0.20 -0.04 0.93 0.71 2d9uA2 LEU 21 HD23 -0.02 -0.00 -0.06 -0.04 0.89 0.77 2d9uA2 ARG 22 H -0.08 0.60 0.27 -0.55 8.46 8.70 2d9uA2 ARG 22 HA -0.07 0.12 0.74 -0.75 4.34 4.38 2d9uA2 ARG 22 HB2 -0.13 0.02 -0.31 -0.04 1.90 1.43 2d9uA2 ARG 22 HB3 -0.10 0.02 -0.10 -0.04 1.80 1.58 2d9uA2 ARG 22 HG2 -0.08 -0.01 0.15 -0.04 1.67 1.70 2d9uA2 ARG 22 HG3 -0.11 0.03 -0.01 -0.04 1.67 1.54 2d9uA2 ARG 22 HD2 -0.07 0.02 -0.15 -0.04 3.22 2.97 2d9uA2 ARG 22 HD3 -0.06 -0.12 0.03 -0.04 3.22 3.03 2d9uA2 LYS 23 H -0.05 0.21 0.15 -0.55 8.42 8.18 2d9uA2 LYS 23 HA -0.03 0.07 0.34 -0.75 4.32 3.94 2d9uA2 LYS 23 HB2 -0.04 0.08 -0.36 -0.04 1.87 1.51 2d9uA2 LYS 23 HB3 -0.03 0.04 0.22 -0.04 1.79 1.99 2d9uA2 LYS 23 HG2 -0.03 0.02 0.07 -0.04 1.46 1.48 2d9uA2 LYS 23 HG3 -0.04 -0.03 -0.04 -0.04 1.46 1.31 2d9uA2 LYS 23 HD2 -0.03 0.00 -0.03 -0.04 1.69 1.59 2d9uA2 LYS 23 HD3 -0.02 0.02 0.02 -0.04 1.68 1.65 2d9uA2 LYS 23 HE2 -0.03 -0.01 0.00 -0.04 2.99 2.92 2d9uA2 LYS 23 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.93 2d9uA2 GLY 24 H -0.03 0.01 -0.43 -0.55 8.43 7.43 2d9uA2 GLY 24 HA2 -0.02 0.00 0.21 -0.51 4.01 3.69 2d9uA2 GLY 24 HA3 -0.02 0.09 0.40 -0.51 4.01 3.97 2d9uA2 LYS 25 H -0.04 0.43 -0.39 -0.55 8.42 7.87 2d9uA2 LYS 25 HA -0.02 0.18 0.91 -0.75 4.32 4.64 2d9uA2 LYS 25 HB2 -0.02 -0.12 0.09 -0.04 1.87 1.77 2d9uA2 LYS 25 HB3 -0.02 0.10 -0.10 -0.04 1.79 1.72 2d9uA2 LYS 25 HG2 -0.03 0.10 0.01 -0.04 1.46 1.49 2d9uA2 LYS 25 HG3 -0.05 -0.11 -0.17 -0.04 1.46 1.09 2d9uA2 LYS 25 HD2 -0.02 -0.06 -0.20 -0.04 1.69 1.36 2d9uA2 LYS 25 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.57 2d9uA2 LYS 25 HE2 -0.03 0.02 -0.10 -0.04 2.99 2.84 2d9uA2 LYS 25 HE3 -0.03 -0.05 -0.14 -0.04 2.99 2.74 2d9uA2 LEU 26 H -0.04 0.13 0.19 -0.55 8.37 8.10 2d9uA2 LEU 26 HA -0.14 0.26 1.05 -0.75 4.35 4.77 2d9uA2 LEU 26 HB2 -0.05 0.02 0.05 -0.04 1.64 1.62 2d9uA2 LEU 26 HB3 -0.12 -0.11 0.17 -0.04 1.64 1.54 2d9uA2 LEU 26 HG -0.07 0.00 -0.04 -0.04 1.64 1.49 2d9uA2 LEU 26 HD13 -0.84 0.00 -0.13 -0.04 0.93 -0.07 2d9uA2 LEU 26 HD23 -0.05 0.02 -0.08 -0.04 0.89 0.74 2d9uA2 GLU 27 H -0.17 0.81 0.39 -0.55 8.60 9.08 2d9uA2 GLU 27 HA -0.04 0.15 0.82 -0.75 4.29 4.47 2d9uA2 GLU 27 HB2 -0.04 0.05 0.01 -0.04 2.09 2.07 2d9uA2 GLU 27 HB3 0.29 -0.03 -0.23 -0.04 1.99 1.99 2d9uA2 GLU 27 HG2 -0.02 -0.06 -0.39 -0.04 2.34 1.83 2d9uA2 GLU 27 HG3 -0.03 0.01 -0.19 -0.04 2.34 2.09 2d9uA2 TYR 28 H 0.11 0.80 0.25 -0.55 8.29 8.90 2d9uA2 TYR 28 HA -0.03 0.22 1.14 -0.75 4.56 5.14 2d9uA2 TYR 28 HB2 -0.12 0.04 0.08 -0.04 3.06 3.02 2d9uA2 TYR 28 HB3 -0.28 0.00 -0.04 -0.04 2.98 2.62 2d9uA2 TYR 28 HD2 -0.22 0.08 -0.08 -0.04 7.15 6.89 2d9uA2 TYR 28 HE2 0.04 -0.01 -0.07 -0.04 6.85 6.77 2d9uA2 LEU 29 H -0.49 0.57 0.16 -0.55 8.37 8.06 2d9uA2 LEU 29 HA -1.38 0.11 0.55 -0.75 4.35 2.88 2d9uA2 LEU 29 HB2 -3.30 0.02 -0.01 -0.04 1.64 -1.69 2d9uA2 LEU 29 HB3 -0.83 -0.29 0.27 -0.04 1.64 0.74 2d9uA2 LEU 29 HG -0.56 0.01 -0.17 -0.04 1.64 0.87 2d9uA2 LEU 29 HD13 -1.12 0.05 -0.14 -0.04 0.93 -0.32 2d9uA2 LEU 29 HD23 -0.22 0.01 -0.06 -0.04 0.89 0.57 2d9uA2 VAL 30 H -0.52 0.46 0.50 -0.55 8.24 8.13 2d9uA2 VAL 30 HA -0.46 0.08 0.54 -0.75 4.13 3.54 2d9uA2 VAL 30 HB -1.00 0.01 0.10 -0.04 2.12 1.19 2d9uA2 VAL 30 HG13 -0.94 -0.03 -0.11 -0.04 0.97 -0.15 2d9uA2 VAL 30 HG23 -0.29 0.03 0.02 -0.04 0.95 0.67 2d9uA2 LYS 31 H -0.42 0.27 0.22 -0.55 8.42 7.94 2d9uA2 LYS 31 HA -0.26 0.21 0.97 -0.75 4.32 4.49 2d9uA2 LYS 31 HB2 -0.16 0.04 0.09 -0.04 1.87 1.80 2d9uA2 LYS 31 HB3 -0.16 -0.10 0.30 -0.04 1.79 1.78 2d9uA2 LYS 31 HG2 -0.04 -0.06 -0.02 -0.04 1.46 1.31 2d9uA2 LYS 31 HG3 -0.01 0.06 -0.33 -0.04 1.46 1.14 2d9uA2 LYS 31 HD2 0.04 -0.10 0.09 -0.04 1.69 1.67 2d9uA2 LYS 31 HD3 -0.03 0.07 0.14 -0.04 1.68 1.82 2d9uA2 LYS 31 HE2 -0.00 -0.01 -0.09 -0.04 2.99 2.84 2d9uA2 LYS 31 HE3 -0.04 -0.02 -0.03 -0.04 2.99 2.86 2d9uA2 TRP 32 H -0.08 0.28 0.18 -0.55 7.97 7.80 2d9uA2 TRP 32 HA 0.09 0.30 0.68 -0.75 4.62 4.93 2d9uA2 TRP 32 HB2 0.27 0.13 0.08 -0.04 3.23 3.67 2d9uA2 TRP 32 HB3 0.26 -0.13 0.08 -0.04 3.23 3.40 2d9uA2 TRP 32 HD1 0.03 0.32 0.27 -0.04 7.22 7.80 2d9uA2 TRP 32 HE1 -0.04 -0.05 0.01 -0.04 10.20 10.08 2d9uA2 TRP 32 HE3 0.15 -0.08 -0.35 -0.04 7.59 7.27 2d9uA2 TRP 32 HZ2 -0.07 0.02 -0.09 -0.04 7.44 7.25 2d9uA2 TRP 32 HZ3 0.13 -0.03 -0.40 -0.04 7.13 6.79 2d9uA2 TRP 32 HH2 -0.04 0.04 -0.10 -0.04 7.19 7.05 2d9uA2 ARG 33 H 0.33 0.28 0.28 -0.55 8.46 8.79 2d9uA2 ARG 33 HA 0.11 0.12 0.39 -0.75 4.34 4.20 2d9uA2 ARG 33 HB2 0.14 -0.06 0.21 -0.04 1.90 2.15 2d9uA2 ARG 33 HB3 0.06 0.05 -0.01 -0.04 1.80 1.85 2d9uA2 ARG 33 HG2 0.04 0.02 0.03 -0.04 1.67 1.72 2d9uA2 ARG 33 HG3 0.08 0.03 0.05 -0.04 1.67 1.79 2d9uA2 ARG 33 HD2 0.04 0.03 -0.02 -0.04 3.22 3.24 2d9uA2 ARG 33 HD3 0.08 -0.04 0.01 -0.04 3.22 3.23 2d9uA2 GLY 34 H 0.16 0.08 0.03 -0.55 8.43 8.16 2d9uA2 GLY 34 HA2 -0.22 0.06 0.33 -0.51 4.01 3.68 2d9uA2 GLY 34 HA3 -0.24 0.04 0.28 -0.51 4.01 3.58 2d9uA2 TRP 35 H 0.48 0.02 -0.89 -0.55 7.97 7.03 2d9uA2 TRP 35 HA 0.07 0.17 0.83 -0.75 4.62 4.93 2d9uA2 TRP 35 HB2 0.23 0.07 0.13 -0.04 3.23 3.62 2d9uA2 TRP 35 HB3 0.14 -0.09 0.03 -0.04 3.23 3.27 2d9uA2 TRP 35 HD1 0.08 -0.08 -0.11 -0.04 7.22 7.06 2d9uA2 TRP 35 HE1 -0.13 0.01 -0.07 -0.04 10.20 9.97 2d9uA2 TRP 35 HE3 -0.12 -0.04 -0.10 -0.04 7.59 7.28 2d9uA2 TRP 35 HZ2 -0.18 -0.01 -0.04 -0.04 7.44 7.16 2d9uA2 TRP 35 HZ3 -0.36 0.01 -0.05 -0.04 7.13 6.69 2d9uA2 TRP 35 HH2 -0.24 0.01 -0.03 -0.04 7.19 6.88 2d9uA2 SER 36 H 0.13 0.22 -0.03 -0.55 8.46 8.23 2d9uA2 SER 36 HA 0.12 0.19 0.37 -0.75 4.49 4.42 2d9uA2 SER 36 HB2 0.08 -0.14 0.16 -0.04 3.95 4.01 2d9uA2 SER 36 HB3 0.06 0.03 0.03 -0.04 3.93 4.00 2d9uA2 SER 37 H 0.12 0.12 -0.09 -0.55 8.46 8.07 2d9uA2 SER 37 HA 0.10 0.23 0.83 -0.75 4.49 4.90 2d9uA2 SER 37 HB2 0.07 0.03 0.14 -0.04 3.95 4.14 2d9uA2 SER 37 HB3 0.06 0.02 -0.06 -0.04 3.93 3.91 2d9uA2 LYS 38 H 0.27 0.12 -0.42 -0.55 8.42 7.83 2d9uA2 LYS 38 HA 0.19 0.24 0.88 -0.75 4.32 4.88 2d9uA2 LYS 38 HB2 0.47 -0.07 -0.01 -0.04 1.87 2.22 2d9uA2 LYS 38 HB3 0.46 0.05 -0.02 -0.04 1.79 2.23 2d9uA2 LYS 38 HG2 0.17 0.09 -0.04 -0.04 1.46 1.64 2d9uA2 LYS 38 HG3 0.17 -0.15 -0.38 -0.04 1.46 1.06 2d9uA2 LYS 38 HD2 0.09 0.00 -0.04 -0.04 1.69 1.71 2d9uA2 LYS 38 HD3 0.16 0.02 -0.02 -0.04 1.68 1.80 2d9uA2 LYS 38 HE2 0.12 0.01 -0.01 -0.04 2.99 3.07 2d9uA2 LYS 38 HE3 0.26 0.00 -0.01 -0.04 2.99 3.20 2d9uA2 HIS 39 H 0.44 0.06 -0.08 -0.55 8.41 8.28 2d9uA2 HIS 39 HA -0.04 0.23 0.84 -0.75 4.63 4.91 2d9uA2 HIS 39 HB2 -0.49 -0.07 0.05 -0.04 3.26 2.71 2d9uA2 HIS 39 HB3 -0.73 0.00 0.14 -0.04 3.20 2.57 2d9uA2 HIS 39 HD2 0.15 -0.05 -0.43 -0.04 6.97 6.60 2d9uA2 HIS 39 HE1 -0.28 -0.02 -0.01 -0.04 7.75 7.40 2d9uA2 ASN 40 H 0.09 0.13 -0.10 -0.55 8.53 8.11 2d9uA2 ASN 40 HA 0.32 0.14 0.75 -0.75 4.76 5.22 2d9uA2 ASN 40 HB2 0.03 -0.03 -0.00 -0.04 2.88 2.83 2d9uA2 ASN 40 HB3 -0.14 0.06 0.08 -0.04 2.79 2.75 2d9uA2 ASN 40 HD21 -0.11 -0.05 -0.01 -0.04 7.03 6.81 2d9uA2 ASN 40 HD22 -0.00 0.07 0.10 -0.04 7.74 7.87 2d9uA2 SER 41 H 0.08 0.35 0.28 -0.55 8.46 8.62 2d9uA2 SER 41 HA 0.20 0.16 0.81 -0.75 4.49 4.91 2d9uA2 SER 41 HB2 0.40 0.07 -0.21 -0.04 3.95 4.17 2d9uA2 SER 41 HB3 0.66 -0.05 -0.04 -0.04 3.93 4.46 2d9uA2 TRP 42 H 0.35 0.20 0.09 -0.55 7.97 8.07 2d9uA2 TRP 42 HA -0.01 0.19 0.87 -0.75 4.62 4.90 2d9uA2 TRP 42 HB2 -0.01 0.02 0.08 -0.04 3.23 3.28 2d9uA2 TRP 42 HB3 -0.04 -0.02 -0.17 -0.04 3.23 2.96 2d9uA2 TRP 42 HD1 0.00 0.02 -0.13 -0.04 7.22 7.07 2d9uA2 TRP 42 HE1 -0.01 0.05 -0.14 -0.04 10.20 10.05 2d9uA2 TRP 42 HE3 -0.08 -0.04 -0.56 -0.04 7.59 6.86 2d9uA2 TRP 42 HZ2 -0.01 0.05 -0.11 -0.04 7.44 7.32 2d9uA2 TRP 42 HZ3 -0.08 -0.04 -0.41 -0.04 7.13 6.56 2d9uA2 TRP 42 HH2 -0.02 0.03 -0.21 -0.04 7.19 6.95 2d9uA2 GLU 43 H 0.05 0.51 0.29 -0.55 8.60 8.90 2d9uA2 GLU 43 HA 0.10 0.23 0.96 -0.75 4.29 4.83 2d9uA2 GLU 43 HB2 0.03 -0.01 0.07 -0.04 2.09 2.14 2d9uA2 GLU 43 HB3 0.07 0.05 0.04 -0.04 1.99 2.10 2d9uA2 GLU 43 HG2 0.14 -0.06 -0.31 -0.04 2.34 2.07 2d9uA2 GLU 43 HG3 0.16 -0.01 -0.08 -0.04 2.34 2.37 2d9uA2 PRO 44 HA 0.02 0.32 0.65 -0.51 4.44 4.92 2d9uA2 PRO 44 HB2 0.03 -0.12 0.09 -0.04 2.28 2.24 2d9uA2 PRO 44 HB3 0.02 0.09 0.10 -0.04 2.02 2.19 2d9uA2 PRO 44 HG2 0.04 -0.06 0.07 -0.04 2.03 2.04 2d9uA2 PRO 44 HG3 0.03 0.11 0.08 -0.04 2.03 2.21 2d9uA2 PRO 44 HD2 0.06 0.10 0.25 -0.04 3.68 4.04 2d9uA2 PRO 44 HD3 0.06 0.23 0.21 -0.04 3.65 4.10 2d9uA2 GLU 45 H 0.04 0.54 0.36 -0.55 8.60 9.00 2d9uA2 GLU 45 HA 0.27 0.07 0.41 -0.75 4.29 4.28 2d9uA2 GLU 45 HB2 0.26 0.03 0.15 -0.04 2.09 2.50 2d9uA2 GLU 45 HB3 0.10 -0.05 0.17 -0.04 1.99 2.17 2d9uA2 GLU 45 HG2 0.10 0.05 -0.17 -0.04 2.34 2.27 2d9uA2 GLU 45 HG3 0.17 0.00 0.07 -0.04 2.34 2.54 2d9uA2 GLU 46 H 0.05 0.04 -0.21 -0.55 8.60 7.94 2d9uA2 GLU 46 HA 0.04 0.12 0.35 -0.75 4.29 4.05 2d9uA2 GLU 46 HB2 0.03 0.05 0.06 -0.04 2.09 2.18 2d9uA2 GLU 46 HB3 0.03 -0.04 0.09 -0.04 1.99 2.03 2d9uA2 GLU 46 HG2 0.03 -0.14 -0.07 -0.04 2.34 2.12 2d9uA2 GLU 46 HG3 0.03 0.06 -0.33 -0.04 2.34 2.06 2d9uA2 ASN 47 H 0.05 0.28 -0.55 -0.55 8.53 7.77 2d9uA2 ASN 47 HA 0.03 0.08 0.50 -0.75 4.76 4.62 2d9uA2 ASN 47 HB2 0.05 0.20 0.08 -0.04 2.88 3.17 2d9uA2 ASN 47 HB3 0.05 -0.07 -0.03 -0.04 2.79 2.70 2d9uA2 ASN 47 HD21 0.05 -0.04 0.05 -0.04 7.03 7.06 2d9uA2 ASN 47 HD22 0.02 0.01 0.03 -0.04 7.74 7.76 2d9uA2 ILE 48 H 0.05 0.28 -0.30 -0.55 8.25 7.73 2d9uA2 ILE 48 HA -0.00 -0.09 0.44 -0.75 4.18 3.77 2d9uA2 ILE 48 HB 0.01 0.15 0.20 -0.04 1.89 2.20 2d9uA2 ILE 48 HG12 0.09 0.15 0.00 -0.04 1.49 1.70 2d9uA2 ILE 48 HG13 0.05 -0.07 -0.01 -0.04 1.21 1.14 2d9uA2 ILE 48 HG23 -0.08 -0.05 -0.09 -0.04 0.93 0.67 2d9uA2 ILE 48 HD13 -0.05 -0.02 -0.10 -0.04 0.88 0.67 2d9uA2 LEU 49 H 0.01 0.12 0.29 -0.55 8.37 8.24 2d9uA2 LEU 49 HA 0.01 0.19 0.61 -0.75 4.35 4.41 2d9uA2 LEU 49 HB2 0.02 -0.10 0.15 -0.04 1.64 1.67 2d9uA2 LEU 49 HB3 0.02 -0.01 0.06 -0.04 1.64 1.66 2d9uA2 LEU 49 HG 0.03 0.27 0.12 -0.04 1.64 2.02 2d9uA2 LEU 49 HD13 0.04 -0.03 0.05 -0.04 0.93 0.95 2d9uA2 LEU 49 HD23 0.02 0.02 -0.07 -0.04 0.89 0.82 2d9uA2 ASP 50 H -0.00 0.02 0.10 -0.55 8.40 7.97 2d9uA2 ASP 50 HA -0.00 0.18 0.58 -0.75 4.63 4.63 2d9uA2 ASP 50 HB2 -0.02 -0.01 0.17 -0.04 2.71 2.80 2d9uA2 ASP 50 HB3 -0.02 -0.08 0.04 -0.04 2.70 2.60 2d9uA2 PRO 51 HA -0.03 0.13 0.41 -0.51 4.44 4.44 2d9uA2 PRO 51 HB2 -0.01 0.02 -0.01 -0.04 2.28 2.23 2d9uA2 PRO 51 HB3 -0.01 0.12 0.11 -0.04 2.02 2.20 2d9uA2 PRO 51 HG2 -0.01 -0.05 0.15 -0.04 2.03 2.08 2d9uA2 PRO 51 HG3 -0.00 0.11 0.12 -0.04 2.03 2.22 2d9uA2 PRO 51 HD2 -0.01 0.04 0.29 -0.04 3.68 3.96 2d9uA2 PRO 51 HD3 -0.00 0.40 0.33 -0.04 3.65 4.34 2d9uA2 ARG 52 H -0.02 0.19 -0.03 -0.55 8.46 8.05 2d9uA2 ARG 52 HA -0.02 0.06 0.33 -0.75 4.34 3.96 2d9uA2 ARG 52 HB2 -0.02 -0.04 0.07 -0.04 1.90 1.87 2d9uA2 ARG 52 HB3 -0.02 0.09 -0.04 -0.04 1.80 1.79 2d9uA2 ARG 52 HG2 -0.01 -0.03 0.09 -0.04 1.67 1.68 2d9uA2 ARG 52 HG3 -0.01 0.05 0.05 -0.04 1.67 1.71 2d9uA2 ARG 52 HD2 -0.01 0.03 0.03 -0.04 3.22 3.22 2d9uA2 ARG 52 HD3 -0.01 -0.02 0.05 -0.04 3.22 3.19 2d9uA2 LEU 53 H -0.05 0.11 -0.50 -0.55 8.37 7.38 2d9uA2 LEU 53 HA -0.07 0.06 0.41 -0.75 4.35 4.00 2d9uA2 LEU 53 HB2 -0.12 0.10 0.05 -0.04 1.64 1.63 2d9uA2 LEU 53 HB3 -0.15 -0.13 -0.00 -0.04 1.64 1.32 2d9uA2 LEU 53 HG -0.06 -0.08 -0.01 -0.04 1.64 1.44 2d9uA2 LEU 53 HD13 -0.10 0.01 -0.05 -0.04 0.93 0.74 2d9uA2 LEU 53 HD23 -0.08 -0.02 -0.12 -0.04 0.89 0.63 2d9uA2 LEU 54 H -0.09 0.25 -0.09 -0.55 8.37 7.89 2d9uA2 LEU 54 HA -0.21 -0.01 0.37 -0.75 4.35 3.74 2d9uA2 LEU 54 HB2 -0.06 0.12 0.23 -0.04 1.64 1.89 2d9uA2 LEU 54 HB3 -0.06 -0.02 -0.01 -0.04 1.64 1.51 2d9uA2 LEU 54 HG -0.17 -0.02 0.04 -0.04 1.64 1.45 2d9uA2 LEU 54 HD13 -0.03 0.02 -0.01 -0.04 0.93 0.87 2d9uA2 LEU 54 HD23 -0.25 -0.02 0.01 -0.04 0.89 0.59 2d9uA2 LEU 55 H -0.03 0.57 -0.11 -0.55 8.37 8.25 2d9uA2 LEU 55 HA -0.01 -0.01 0.34 -0.75 4.35 3.92 2d9uA2 LEU 55 HB2 -0.02 0.11 0.10 -0.04 1.64 1.79 2d9uA2 LEU 55 HB3 -0.01 -0.01 -0.01 -0.04 1.64 1.57 2d9uA2 LEU 55 HG -0.02 0.12 -0.12 -0.04 1.64 1.58 2d9uA2 LEU 55 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.80 2d9uA2 LEU 55 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.81 2d9uA2 ALA 56 H -0.01 0.58 -0.11 -0.55 8.40 8.31 2d9uA2 ALA 56 HA 0.00 -0.03 0.36 -0.75 4.34 3.92 2d9uA2 ALA 56 HB3 0.00 0.05 0.15 -0.04 1.41 1.56 2d9uA2 PHE 57 H 0.10 0.41 -0.36 -0.55 8.34 7.94 2d9uA2 PHE 57 HA -0.03 0.08 0.61 -0.75 4.62 4.53 2d9uA2 PHE 57 HB2 -0.13 0.02 0.07 -0.04 3.15 3.07 2d9uA2 PHE 57 HB3 -0.12 0.02 0.10 -0.04 3.06 3.02 2d9uA2 PHE 57 HD2 0.02 0.07 -0.15 -0.04 7.28 7.18 2d9uA2 PHE 57 HE2 0.10 0.17 -0.14 -0.04 7.38 7.47 2d9uA2 PHE 57 HZ 0.10 -0.07 -0.05 -0.04 7.32 7.26 2d9uA2 GLN 58 H 0.08 0.75 0.19 -0.55 8.47 8.94 2d9uA2 GLN 58 HA 0.01 -0.04 0.33 -0.75 4.36 3.91 2d9uA2 GLN 58 HB2 0.01 0.08 0.13 -0.04 2.15 2.33 2d9uA2 GLN 58 HB3 0.01 -0.03 0.01 -0.04 2.02 1.98 2d9uA2 GLN 58 HG2 0.05 -0.04 0.02 -0.04 2.40 2.38 2d9uA2 GLN 58 HG3 0.02 0.19 -0.10 -0.04 2.39 2.47 2d9uA2 GLN 58 HE21 0.04 -0.01 -0.03 -0.04 6.97 6.93 2d9uA2 GLN 58 HE22 0.02 -0.01 -0.04 -0.04 7.69 7.62 2d9uA2 LYS 59 H -0.03 0.50 -0.65 -0.55 8.42 7.69 2d9uA2 LYS 59 HA -0.03 0.04 0.50 -0.75 4.32 4.07 2d9uA2 LYS 59 HB2 -0.03 0.19 0.06 -0.04 1.87 2.06 2d9uA2 LYS 59 HB3 -0.04 -0.03 -0.03 -0.04 1.79 1.64 2d9uA2 LYS 59 HG2 -0.05 -0.03 0.01 -0.04 1.46 1.36 2d9uA2 LYS 59 HG3 -0.03 -0.03 -0.05 -0.04 1.46 1.31 2d9uA2 LYS 59 HD2 -0.02 -0.06 -0.06 -0.04 1.69 1.51 2d9uA2 LYS 59 HD3 -0.02 0.05 -0.08 -0.04 1.68 1.59 2d9uA2 LYS 59 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.88 2d9uA2 LYS 59 HE3 -0.04 0.02 -0.02 -0.04 2.99 2.92 2d9uA2 LYS 60 H -0.13 0.39 0.07 -0.55 8.42 8.20 2d9uA2 LYS 60 HA -0.08 0.03 0.50 -0.75 4.32 4.01 2d9uA2 LYS 60 HB2 -0.48 0.05 0.19 -0.04 1.87 1.59 2d9uA2 LYS 60 HB3 -0.18 -0.07 0.13 -0.04 1.79 1.62 2d9uA2 LYS 60 HG2 -0.05 -0.08 0.11 -0.04 1.46 1.40 2d9uA2 LYS 60 HG3 -0.05 0.36 0.30 -0.04 1.46 2.03 2d9uA2 LYS 60 HD2 0.03 -0.00 0.05 -0.04 1.69 1.72 2d9uA2 LYS 60 HD3 0.04 0.02 0.06 -0.04 1.68 1.76 2d9uA2 LYS 60 HE2 0.02 -0.01 0.04 -0.04 2.99 3.01 2d9uA2 LYS 60 HE3 -0.03 -0.04 0.07 -0.04 2.99 2.94 2d9uA2 GLU 61 H -0.27 0.61 -0.31 -0.55 8.60 8.09 2d9uA2 GLU 61 HA -0.22 -0.04 0.34 -0.75 4.29 3.61 2d9uA2 GLU 61 HB2 -0.07 0.30 0.05 -0.04 2.09 2.33 2d9uA2 GLU 61 HB3 -0.05 -0.05 -0.02 -0.04 1.99 1.83 2d9uA2 GLU 61 HG2 -0.38 0.08 -0.26 -0.04 2.34 1.74 2d9uA2 GLU 61 HG3 0.03 -0.04 -0.08 -0.04 2.34 2.22 2d9uA2 HIS 62 H 0.03 0.37 -0.52 -0.55 8.41 7.74 2d9uA2 HIS 62 HA -0.04 0.02 0.37 -0.75 4.63 4.22 2d9uA2 HIS 62 HB2 -0.04 -0.03 0.12 -0.04 3.26 3.27 2d9uA2 HIS 62 HB3 -0.05 0.21 0.12 -0.04 3.20 3.44 2d9uA2 HIS 62 HD2 -0.02 -0.03 0.03 -0.04 6.97 6.90 2d9uA2 HIS 62 HE1 -0.01 -0.03 -0.01 -0.04 7.75 7.64 2d9uA2 GLU 63 H 0.01 0.39 -0.40 -0.55 8.60 8.06 2d9uA2 GLU 63 HA 0.03 0.08 0.51 -0.75 4.29 4.15 2d9uA2 GLU 63 HB2 -0.03 0.16 0.23 -0.04 2.09 2.41 2d9uA2 GLU 63 HB3 -0.00 -0.05 0.01 -0.04 1.99 1.90 2d9uA2 GLU 63 HG2 0.07 -0.01 0.02 -0.04 2.34 2.38 2d9uA2 GLU 63 HG3 -0.00 -0.04 0.08 -0.04 2.34 2.34 2d9uA2 LYS 64 H -0.06 0.25 0.02 -0.55 8.42 8.08 2d9uA2 LYS 64 HA -0.02 0.03 0.38 -0.75 4.32 3.96 2d9uA2 LYS 64 HB2 -0.01 -0.06 0.06 -0.04 1.87 1.82 2d9uA2 LYS 64 HB3 -0.04 -0.01 0.10 -0.04 1.79 1.80 2d9uA2 LYS 64 HG2 -0.06 -0.07 0.01 -0.04 1.46 1.30 2d9uA2 LYS 64 HG3 -0.07 0.21 0.16 -0.04 1.46 1.72 2d9uA2 LYS 64 HD2 -0.02 -0.01 -0.67 -0.04 1.69 0.95 2d9uA2 LYS 64 HD3 0.01 -0.06 -0.09 -0.04 1.68 1.51 2d9uA2 LYS 64 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.89 2d9uA2 LYS 64 HE3 -0.02 0.10 -0.03 -0.04 2.99 3.00 2d9uA2 GLU 65 H -0.07 0.56 -0.23 -0.55 8.60 8.31 2d9uA2 GLU 65 HA -0.04 -0.18 0.34 -0.75 4.29 3.65 2d9uA2 GLU 65 HB2 -0.13 0.13 0.12 -0.04 2.09 2.16 2d9uA2 GLU 65 HB3 -0.10 -0.04 -0.08 -0.04 1.99 1.73 2d9uA2 GLU 65 HG2 -0.03 -0.10 -0.01 -0.04 2.34 2.16 2d9uA2 GLU 65 HG3 -0.04 0.11 -0.02 -0.04 2.34 2.36 2d9uA2 VAL 66 H -0.03 -0.09 0.29 -0.55 8.24 7.85 2d9uA2 VAL 66 HA -0.05 0.24 0.88 -0.75 4.13 4.45 2d9uA2 VAL 66 HB -0.02 -0.09 0.08 -0.04 2.12 2.05 2d9uA2 VAL 66 HG13 -0.03 0.04 -0.15 -0.04 0.97 0.79 2d9uA2 VAL 66 HG23 -0.02 0.01 0.05 -0.04 0.95 0.96 2d9uA2 GLN 67 H -0.03 -0.08 0.12 -0.55 8.47 7.94 2d9uA2 GLN 67 HA -0.02 0.06 0.57 -0.75 4.36 4.22 2d9uA2 GLN 67 HB2 -0.01 -0.03 0.12 -0.04 2.15 2.18 2d9uA2 GLN 67 HB3 -0.01 -0.02 0.15 -0.04 2.02 2.10 2d9uA2 GLN 67 HG2 -0.01 0.14 -0.17 -0.04 2.40 2.32 2d9uA2 GLN 67 HG3 -0.01 -0.01 0.01 -0.04 2.39 2.35 2d9uA2 GLN 67 HE21 -0.00 0.05 -0.03 -0.04 6.97 6.94 2d9uA2 GLN 67 HE22 -0.00 -0.04 -0.01 -0.04 7.69 7.60 2d9uA2 ASN 68 H -0.02 0.18 0.23 -0.55 8.53 8.37 2d9uA2 ASN 68 HA -0.02 0.02 0.28 -0.75 4.76 4.29 2d9uA2 ASN 68 HB2 -0.01 0.04 0.14 -0.04 2.88 3.01 2d9uA2 ASN 68 HB3 -0.01 -0.06 0.12 -0.04 2.79 2.80 2d9uA2 ASN 68 HD21 -0.01 -0.03 -0.02 -0.04 7.03 6.93 2d9uA2 ASN 68 HD22 -0.01 -0.01 -0.07 -0.04 7.74 7.61 2d9uA2 SER 69 H -0.02 0.19 0.18 -0.55 8.46 8.28 2d9uA2 SER 69 HA -0.00 0.09 0.68 -0.75 4.49 4.50 2d9uA2 SER 69 HB2 -0.00 -0.13 0.13 -0.04 3.95 3.91 2d9uA2 SER 69 HB3 -0.01 0.16 -0.18 -0.04 3.93 3.86 2d9uA2 GLY 70 H 0.00 0.07 0.12 -0.55 8.43 8.06 2d9uA2 GLY 70 HA2 0.00 0.06 0.41 -0.51 4.01 3.96 2d9uA2 GLY 70 HA3 0.00 0.00 0.32 -0.51 4.01 3.82 2d9uA2 PRO 71 HA 0.01 0.07 0.45 -0.51 4.44 4.45 2d9uA2 PRO 71 HB2 0.01 0.10 -0.02 -0.04 2.28 2.33 2d9uA2 PRO 71 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 2d9uA2 PRO 71 HG2 0.01 0.00 0.06 -0.04 2.03 2.05 2d9uA2 PRO 71 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 2d9uA2 PRO 71 HD2 0.00 0.03 0.22 -0.04 3.68 3.89 2d9uA2 PRO 71 HD3 0.00 0.16 0.20 -0.04 3.65 3.97 2d9uA2 SER 72 H 0.02 0.11 0.12 -0.55 8.46 8.16 2d9uA2 SER 72 HA 0.01 0.15 0.70 -0.75 4.49 4.60 2d9uA2 SER 72 HB2 0.02 0.02 0.06 -0.04 3.95 4.01 2d9uA2 SER 72 HB3 0.02 -0.01 0.07 -0.04 3.93 3.96 2d9uA2 SER 73 H 0.01 0.10 0.10 -0.55 8.46 8.12 2d9uA2 SER 73 HA 0.01 -0.01 0.35 -0.75 4.49 4.08 2d9uA2 SER 73 HB2 0.01 0.00 0.14 -0.04 3.95 4.06 2d9uA2 SER 73 HB3 0.01 0.00 -0.01 -0.04 3.93 3.88 2d9uA2 GLY 74 H 0.01 0.09 0.11 -0.55 8.43 8.10 2d9uA2 GLY 74 HA2 0.00 0.25 0.75 -0.51 4.01 4.50 2d9uA2 GLY 74 HA3 0.00 0.07 0.18 -0.51 4.01 3.75