============================================================================= 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 -1.099 10.730 -5.250 -99.200 -91.000 TYR 28 0.840 -7.393 -4.896 -1.717 -99.200 -91.000 TRP 32 1.040 -2.695 8.208 -0.837 -99.200 -91.000 TRP6 32 1.020 -1.498 6.908 -2.400 -99.200 -91.000 TRP 35 1.040 -0.319 13.853 1.493 -99.200 -91.000 TRP6 35 1.020 -0.215 16.122 0.857 -99.200 -91.000 HIS 39 0.900 -5.827 16.026 0.685 -99.200 -91.000 TRP 42 1.040 -11.463 3.992 -0.916 -99.200 -91.000 TRP6 42 1.020 -11.694 1.942 0.229 -99.200 -91.000 PHE 57 1.000 -7.588 -5.189 4.189 -99.200 -91.000 HIS 62 0.900 -7.884 -15.172 11.429 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d9uA12 GLY 1 HA2 0.00 -0.04 0.13 -0.51 4.01 3.59 2d9uA12 GLY 1 HA3 0.00 -0.07 0.21 -0.51 4.01 3.64 2d9uA12 SER 2 H 0.00 0.14 0.10 -0.55 8.46 8.15 2d9uA12 SER 2 HA 0.00 0.20 0.88 -0.75 4.49 4.81 2d9uA12 SER 2 HB2 0.00 -0.01 -0.03 -0.04 3.95 3.87 2d9uA12 SER 2 HB3 0.00 -0.01 0.09 -0.04 3.93 3.97 2d9uA12 SER 3 H 0.00 0.11 0.13 -0.55 8.46 8.16 2d9uA12 SER 3 HA -0.00 0.01 0.44 -0.75 4.49 4.18 2d9uA12 SER 3 HB2 -0.00 -0.02 0.16 -0.04 3.95 4.05 2d9uA12 SER 3 HB3 -0.00 0.08 0.06 -0.04 3.93 4.02 2d9uA12 GLY 4 H -0.00 0.07 0.16 -0.55 8.43 8.11 2d9uA12 GLY 4 HA2 0.00 0.18 0.71 -0.51 4.01 4.39 2d9uA12 GLY 4 HA3 0.00 0.02 0.34 -0.51 4.01 3.86 2d9uA12 SER 5 H 0.00 0.11 0.11 -0.55 8.46 8.14 2d9uA12 SER 5 HA 0.01 0.05 0.40 -0.75 4.49 4.19 2d9uA12 SER 5 HB2 0.01 -0.02 0.21 -0.04 3.95 4.10 2d9uA12 SER 5 HB3 0.01 0.04 0.04 -0.04 3.93 3.98 2d9uA12 SER 6 H 0.01 0.27 0.32 -0.55 8.46 8.51 2d9uA12 SER 6 HA 0.00 0.14 0.92 -0.75 4.49 4.80 2d9uA12 SER 6 HB2 -0.00 0.01 -0.16 -0.04 3.95 3.76 2d9uA12 SER 6 HB3 -0.01 -0.01 0.08 -0.04 3.93 3.95 2d9uA12 GLY 7 H 0.00 0.20 0.10 -0.55 8.43 8.19 2d9uA12 GLY 7 HA2 0.00 -0.02 0.30 -0.51 4.01 3.78 2d9uA12 GLY 7 HA3 0.02 0.18 0.62 -0.51 4.01 4.31 2d9uA12 GLU 8 H 0.03 0.08 0.06 -0.55 8.60 8.22 2d9uA12 GLU 8 HA 0.02 0.25 0.94 -0.75 4.29 4.74 2d9uA12 GLU 8 HB2 0.00 -0.01 0.02 -0.04 2.09 2.06 2d9uA12 GLU 8 HB3 0.00 -0.05 0.13 -0.04 1.99 2.03 2d9uA12 GLU 8 HG2 0.00 0.00 -0.01 -0.04 2.34 2.29 2d9uA12 GLU 8 HG3 0.02 0.02 -0.09 -0.04 2.34 2.24 2d9uA12 GLN 9 H 0.03 0.07 0.08 -0.55 8.47 8.10 2d9uA12 GLN 9 HA 0.09 0.20 0.90 -0.75 4.36 4.80 2d9uA12 GLN 9 HB2 -0.17 -0.06 0.15 -0.04 2.15 2.03 2d9uA12 GLN 9 HB3 -0.30 0.10 0.02 -0.04 2.02 1.80 2d9uA12 GLN 9 HG2 -0.31 0.02 -0.01 -0.04 2.40 2.06 2d9uA12 GLN 9 HG3 0.21 0.07 -0.01 -0.04 2.39 2.62 2d9uA12 GLN 9 HE21 -0.05 0.01 -0.03 -0.04 6.97 6.86 2d9uA12 GLN 9 HE22 -0.16 0.02 0.01 -0.04 7.69 7.52 2d9uA12 VAL 10 H 0.08 0.21 -0.02 -0.55 8.24 7.96 2d9uA12 VAL 10 HA 0.12 -0.02 0.28 -0.75 4.13 3.76 2d9uA12 VAL 10 HB 0.06 0.03 0.04 -0.04 2.12 2.21 2d9uA12 VAL 10 HG13 0.08 -0.00 -0.04 -0.04 0.97 0.96 2d9uA12 VAL 10 HG23 0.09 0.01 -0.14 -0.04 0.95 0.86 2d9uA12 PHE 11 H 0.23 0.10 0.18 -0.55 8.34 8.30 2d9uA12 PHE 11 HA -0.20 0.17 0.83 -0.75 4.62 4.67 2d9uA12 PHE 11 HB2 -0.19 -0.02 0.18 -0.04 3.15 3.07 2d9uA12 PHE 11 HB3 -0.49 -0.04 -0.04 -0.04 3.06 2.44 2d9uA12 PHE 11 HD2 -1.59 -0.01 -0.02 -0.04 7.28 5.62 2d9uA12 PHE 11 HE2 -0.60 -0.05 -0.02 -0.04 7.38 6.68 2d9uA12 PHE 11 HZ -0.43 -0.02 -0.02 -0.04 7.32 6.80 2d9uA12 ALA 12 H 0.47 0.24 0.08 -0.55 8.40 8.65 2d9uA12 ALA 12 HA 0.31 0.19 0.93 -0.75 4.34 5.01 2d9uA12 ALA 12 HB3 0.19 0.00 0.06 -0.04 1.41 1.62 2d9uA12 ALA 13 H 0.40 0.21 -0.04 -0.55 8.40 8.42 2d9uA12 ALA 13 HA -0.67 0.08 0.35 -0.75 4.34 3.34 2d9uA12 ALA 13 HB3 -0.09 0.00 0.08 -0.04 1.41 1.36 2d9uA12 GLU 14 H -0.14 0.75 0.69 -0.55 8.60 9.36 2d9uA12 GLU 14 HA -0.03 -0.03 0.36 -0.75 4.29 3.85 2d9uA12 GLU 14 HB2 -0.02 -0.07 0.19 -0.04 2.09 2.15 2d9uA12 GLU 14 HB3 -0.12 -0.08 0.19 -0.04 1.99 1.94 2d9uA12 GLU 14 HG2 -0.04 0.02 -0.13 -0.04 2.34 2.14 2d9uA12 GLU 14 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.29 2d9uA12 CYS 15 H -0.23 0.18 0.13 -0.55 8.50 8.03 2d9uA12 CYS 15 HA -0.14 0.05 0.36 -0.75 4.58 4.10 2d9uA12 CYS 15 HB2 -0.07 0.13 -0.36 -0.04 2.97 2.63 2d9uA12 CYS 15 HB3 -0.08 0.03 -0.16 -0.04 2.97 2.72 2d9uA12 ILE 16 H -0.15 0.16 0.10 -0.55 8.25 7.81 2d9uA12 ILE 16 HA -0.31 0.16 0.52 -0.75 4.18 3.79 2d9uA12 ILE 16 HB -0.27 0.06 0.04 -0.04 1.89 1.68 2d9uA12 ILE 16 HG12 -0.28 0.01 -0.15 -0.04 1.49 1.03 2d9uA12 ILE 16 HG13 -0.25 -0.10 -0.13 -0.04 1.21 0.69 2d9uA12 ILE 16 HG23 -0.70 -0.03 -0.16 -0.04 0.93 -0.00 2d9uA12 ILE 16 HD13 -0.45 -0.02 -0.24 -0.04 0.88 0.14 2d9uA12 LEU 17 H -0.35 0.71 0.37 -0.55 8.37 8.56 2d9uA12 LEU 17 HA -0.03 0.16 0.77 -0.75 4.35 4.49 2d9uA12 LEU 17 HB2 -0.24 -0.05 0.09 -0.04 1.64 1.40 2d9uA12 LEU 17 HB3 -0.07 -0.02 0.04 -0.04 1.64 1.55 2d9uA12 LEU 17 HG -0.25 0.14 -0.01 -0.04 1.64 1.48 2d9uA12 LEU 17 HD13 -0.15 -0.01 -0.10 -0.04 0.93 0.62 2d9uA12 LEU 17 HD23 -0.08 0.00 -0.12 -0.04 0.89 0.65 2d9uA12 SER 18 H -0.40 0.10 0.25 -0.55 8.46 7.87 2d9uA12 SER 18 HA 0.15 0.20 0.59 -0.75 4.49 4.68 2d9uA12 SER 18 HB2 0.11 0.05 -0.25 -0.04 3.95 3.82 2d9uA12 SER 18 HB3 0.30 -0.02 -0.00 -0.04 3.93 4.16 2d9uA12 LYS 19 H 0.31 0.29 0.23 -0.55 8.42 8.69 2d9uA12 LYS 19 HA 0.18 0.24 0.98 -0.75 4.32 4.96 2d9uA12 LYS 19 HB2 -0.33 -0.02 0.06 -0.04 1.87 1.55 2d9uA12 LYS 19 HB3 0.12 0.01 -0.19 -0.04 1.79 1.69 2d9uA12 LYS 19 HG2 0.55 -0.03 -0.04 -0.04 1.46 1.91 2d9uA12 LYS 19 HG3 0.17 0.02 -0.25 -0.04 1.46 1.36 2d9uA12 LYS 19 HD2 0.54 -0.00 -0.10 -0.04 1.69 2.09 2d9uA12 LYS 19 HD3 0.37 0.03 -0.08 -0.04 1.68 1.95 2d9uA12 LYS 19 HE2 0.10 0.01 -0.12 -0.04 2.99 2.94 2d9uA12 LYS 19 HE3 -0.01 -0.02 -0.14 -0.04 2.99 2.78 2d9uA12 ARG 20 H -0.08 0.43 0.34 -0.55 8.46 8.59 2d9uA12 ARG 20 HA -0.05 0.12 0.61 -0.75 4.34 4.26 2d9uA12 ARG 20 HB2 -0.26 0.01 0.07 -0.04 1.90 1.68 2d9uA12 ARG 20 HB3 -0.37 0.09 -0.25 -0.04 1.80 1.22 2d9uA12 ARG 20 HG2 -0.28 0.06 -0.05 -0.04 1.67 1.36 2d9uA12 ARG 20 HG3 -0.25 -0.05 -0.27 -0.04 1.67 1.07 2d9uA12 ARG 20 HD2 -0.52 0.01 -0.12 -0.04 3.22 2.56 2d9uA12 ARG 20 HD3 -1.36 0.03 -0.13 -0.04 3.22 1.72 2d9uA12 LEU 21 H -0.08 0.27 0.16 -0.55 8.37 8.17 2d9uA12 LEU 21 HA -0.08 0.35 0.93 -0.75 4.35 4.80 2d9uA12 LEU 21 HB2 -0.05 -0.04 -0.23 -0.04 1.64 1.29 2d9uA12 LEU 21 HB3 -0.03 0.04 0.01 -0.04 1.64 1.61 2d9uA12 LEU 21 HG -0.04 0.10 -0.35 -0.04 1.64 1.31 2d9uA12 LEU 21 HD13 -0.01 0.00 -0.16 -0.04 0.93 0.73 2d9uA12 LEU 21 HD23 -0.03 -0.02 -0.35 -0.04 0.89 0.45 2d9uA12 ARG 22 H -0.06 0.23 0.12 -0.55 8.46 8.19 2d9uA12 ARG 22 HA -0.05 0.26 1.00 -0.75 4.34 4.79 2d9uA12 ARG 22 HB2 -0.09 0.01 -0.05 -0.04 1.90 1.73 2d9uA12 ARG 22 HB3 -0.06 -0.11 0.17 -0.04 1.80 1.76 2d9uA12 ARG 22 HG2 -0.06 0.00 -0.02 -0.04 1.67 1.56 2d9uA12 ARG 22 HG3 -0.05 0.02 -0.05 -0.04 1.67 1.55 2d9uA12 ARG 22 HD2 -0.09 -0.02 -0.04 -0.04 3.22 3.03 2d9uA12 ARG 22 HD3 -0.06 0.01 -0.00 -0.04 3.22 3.12 2d9uA12 LYS 23 H -0.04 0.15 0.13 -0.55 8.42 8.10 2d9uA12 LYS 23 HA -0.02 0.25 0.98 -0.75 4.32 4.77 2d9uA12 LYS 23 HB2 -0.02 -0.02 0.19 -0.04 1.87 1.97 2d9uA12 LYS 23 HB3 -0.02 0.06 0.07 -0.04 1.79 1.86 2d9uA12 LYS 23 HG2 -0.02 0.10 -0.05 -0.04 1.46 1.44 2d9uA12 LYS 23 HG3 -0.03 -0.04 -0.12 -0.04 1.46 1.23 2d9uA12 LYS 23 HD2 -0.01 0.01 0.00 -0.04 1.69 1.65 2d9uA12 LYS 23 HD3 -0.02 0.03 -0.01 -0.04 1.68 1.63 2d9uA12 LYS 23 HE2 -0.02 0.02 -0.00 -0.04 2.99 2.95 2d9uA12 LYS 23 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.90 2d9uA12 GLY 24 H -0.02 0.28 -0.04 -0.55 8.43 8.10 2d9uA12 GLY 24 HA2 -0.01 0.04 0.25 -0.51 4.01 3.79 2d9uA12 GLY 24 HA3 -0.01 0.07 0.32 -0.51 4.01 3.89 2d9uA12 LYS 25 H -0.02 -0.12 -0.91 -0.55 8.42 6.81 2d9uA12 LYS 25 HA -0.01 0.17 0.96 -0.75 4.32 4.69 2d9uA12 LYS 25 HB2 -0.01 -0.00 0.02 -0.04 1.87 1.84 2d9uA12 LYS 25 HB3 -0.01 0.24 -0.03 -0.04 1.79 1.95 2d9uA12 LYS 25 HG2 -0.03 0.06 0.03 -0.04 1.46 1.48 2d9uA12 LYS 25 HG3 -0.04 -0.35 0.15 -0.04 1.46 1.18 2d9uA12 LYS 25 HD2 -0.06 -0.06 -0.13 -0.04 1.69 1.39 2d9uA12 LYS 25 HD3 -0.03 0.04 -0.63 -0.04 1.68 1.02 2d9uA12 LYS 25 HE2 -0.03 0.01 -0.05 -0.04 2.99 2.88 2d9uA12 LYS 25 HE3 -0.02 0.02 -0.14 -0.04 2.99 2.81 2d9uA12 LEU 26 H -0.01 0.17 0.15 -0.55 8.37 8.14 2d9uA12 LEU 26 HA -0.10 0.35 1.03 -0.75 4.35 4.87 2d9uA12 LEU 26 HB2 -0.03 0.01 0.02 -0.04 1.64 1.60 2d9uA12 LEU 26 HB3 -0.03 -0.11 0.16 -0.04 1.64 1.62 2d9uA12 LEU 26 HG -0.09 0.01 -0.05 -0.04 1.64 1.47 2d9uA12 LEU 26 HD13 -0.76 0.01 -0.15 -0.04 0.93 -0.01 2d9uA12 LEU 26 HD23 -0.06 0.03 -0.12 -0.04 0.89 0.70 2d9uA12 GLU 27 H -0.13 0.77 0.36 -0.55 8.60 9.05 2d9uA12 GLU 27 HA 0.05 0.15 0.89 -0.75 4.29 4.63 2d9uA12 GLU 27 HB2 -0.01 0.02 -0.03 -0.04 2.09 2.02 2d9uA12 GLU 27 HB3 0.35 -0.01 -0.28 -0.04 1.99 2.01 2d9uA12 GLU 27 HG2 0.11 -0.01 -0.47 -0.04 2.34 1.93 2d9uA12 GLU 27 HG3 0.02 -0.06 -0.35 -0.04 2.34 1.91 2d9uA12 TYR 28 H 0.18 0.82 0.26 -0.55 8.29 9.00 2d9uA12 TYR 28 HA 0.01 0.22 1.14 -0.75 4.56 5.17 2d9uA12 TYR 28 HB2 -0.10 0.02 0.09 -0.04 3.06 3.03 2d9uA12 TYR 28 HB3 -0.29 0.01 -0.02 -0.04 2.98 2.64 2d9uA12 TYR 28 HD2 -0.25 0.10 -0.09 -0.04 7.15 6.86 2d9uA12 TYR 28 HE2 0.09 -0.00 -0.07 -0.04 6.85 6.82 2d9uA12 LEU 29 H -0.59 0.51 0.10 -0.55 8.37 7.84 2d9uA12 LEU 29 HA -1.54 0.08 0.45 -0.75 4.35 2.58 2d9uA12 LEU 29 HB2 -3.15 0.05 -0.01 -0.04 1.64 -1.52 2d9uA12 LEU 29 HB3 -0.84 -0.29 0.25 -0.04 1.64 0.71 2d9uA12 LEU 29 HG -0.53 -0.04 -0.16 -0.04 1.64 0.88 2d9uA12 LEU 29 HD13 -0.96 0.06 -0.18 -0.04 0.93 -0.19 2d9uA12 LEU 29 HD23 -0.19 0.01 -0.08 -0.04 0.89 0.59 2d9uA12 VAL 30 H -0.47 0.42 0.54 -0.55 8.24 8.18 2d9uA12 VAL 30 HA -0.48 0.07 0.53 -0.75 4.13 3.50 2d9uA12 VAL 30 HB -0.69 0.03 0.10 -0.04 2.12 1.53 2d9uA12 VAL 30 HG13 -1.09 0.00 -0.11 -0.04 0.97 -0.26 2d9uA12 VAL 30 HG23 -0.17 -0.02 0.06 -0.04 0.95 0.78 2d9uA12 LYS 31 H -0.52 0.31 0.26 -0.55 8.42 7.91 2d9uA12 LYS 31 HA -0.39 0.15 0.89 -0.75 4.32 4.21 2d9uA12 LYS 31 HB2 -0.21 0.05 0.02 -0.04 1.87 1.68 2d9uA12 LYS 31 HB3 -0.22 -0.06 0.22 -0.04 1.79 1.69 2d9uA12 LYS 31 HG2 -0.07 -0.02 -0.10 -0.04 1.46 1.23 2d9uA12 LYS 31 HG3 -0.06 0.01 -0.44 -0.04 1.46 0.93 2d9uA12 LYS 31 HD2 -0.06 -0.00 -0.06 -0.04 1.69 1.52 2d9uA12 LYS 31 HD3 -0.00 0.02 -0.12 -0.04 1.68 1.54 2d9uA12 LYS 31 HE2 -0.03 -0.14 0.09 -0.04 2.99 2.87 2d9uA12 LYS 31 HE3 -0.11 -0.00 -0.02 -0.04 2.99 2.82 2d9uA12 TRP 32 H -0.06 0.24 0.13 -0.55 7.97 7.74 2d9uA12 TRP 32 HA 0.07 0.29 1.05 -0.75 4.62 5.27 2d9uA12 TRP 32 HB2 0.11 0.07 0.19 -0.04 3.23 3.56 2d9uA12 TRP 32 HB3 0.08 -0.01 0.10 -0.04 3.23 3.36 2d9uA12 TRP 32 HD1 -0.04 0.27 0.21 -0.04 7.22 7.62 2d9uA12 TRP 32 HE1 0.06 -0.07 -0.05 -0.04 10.20 10.09 2d9uA12 TRP 32 HE3 0.09 -0.06 -0.48 -0.04 7.59 7.10 2d9uA12 TRP 32 HZ2 0.14 -0.00 -0.12 -0.04 7.44 7.42 2d9uA12 TRP 32 HZ3 0.18 -0.07 -0.33 -0.04 7.13 6.86 2d9uA12 TRP 32 HH2 0.12 0.02 -0.10 -0.04 7.19 7.19 2d9uA12 ARG 33 H 0.19 0.24 0.26 -0.55 8.46 8.60 2d9uA12 ARG 33 HA 0.08 0.06 0.41 -0.75 4.34 4.14 2d9uA12 ARG 33 HB2 0.01 -0.01 0.07 -0.04 1.90 1.94 2d9uA12 ARG 33 HB3 0.04 0.02 0.13 -0.04 1.80 1.95 2d9uA12 ARG 33 HG2 0.12 0.05 0.17 -0.04 1.67 1.96 2d9uA12 ARG 33 HG3 0.07 0.01 -0.03 -0.04 1.67 1.68 2d9uA12 ARG 33 HD2 0.02 0.01 0.01 -0.04 3.22 3.22 2d9uA12 ARG 33 HD3 0.05 -0.00 -0.01 -0.04 3.22 3.21 2d9uA12 GLY 34 H -0.03 0.13 0.11 -0.55 8.43 8.09 2d9uA12 GLY 34 HA2 -0.23 -0.02 0.38 -0.51 4.01 3.64 2d9uA12 GLY 34 HA3 -0.46 0.18 0.69 -0.51 4.01 3.91 2d9uA12 TRP 35 H 0.13 0.39 -0.57 -0.55 7.97 7.37 2d9uA12 TRP 35 HA 0.04 0.09 0.90 -0.75 4.62 4.89 2d9uA12 TRP 35 HB2 0.11 0.14 0.09 -0.04 3.23 3.53 2d9uA12 TRP 35 HB3 0.11 -0.12 0.12 -0.04 3.23 3.29 2d9uA12 TRP 35 HD1 0.03 0.09 -0.10 -0.04 7.22 7.20 2d9uA12 TRP 35 HE1 -0.24 0.08 -0.00 -0.04 10.20 10.00 2d9uA12 TRP 35 HE3 -0.08 -0.05 0.03 -0.04 7.59 7.44 2d9uA12 TRP 35 HZ2 -0.21 -0.02 -0.02 -0.04 7.44 7.15 2d9uA12 TRP 35 HZ3 -0.15 -0.02 -0.00 -0.04 7.13 6.92 2d9uA12 TRP 35 HH2 -0.15 -0.02 -0.01 -0.04 7.19 6.97 2d9uA12 SER 36 H 0.28 0.10 0.16 -0.55 8.46 8.44 2d9uA12 SER 36 HA 0.10 0.13 0.31 -0.75 4.49 4.28 2d9uA12 SER 36 HB2 0.11 0.08 0.15 -0.04 3.95 4.26 2d9uA12 SER 36 HB3 0.12 -0.07 0.04 -0.04 3.93 3.98 2d9uA12 SER 37 H 0.07 0.16 0.09 -0.55 8.46 8.23 2d9uA12 SER 37 HA 0.07 0.19 0.52 -0.75 4.49 4.52 2d9uA12 SER 37 HB2 0.04 0.04 0.19 -0.04 3.95 4.17 2d9uA12 SER 37 HB3 0.04 0.03 0.09 -0.04 3.93 4.04 2d9uA12 LYS 38 H 0.11 0.13 -0.97 -0.55 8.42 7.13 2d9uA12 LYS 38 HA 0.02 0.25 0.91 -0.75 4.32 4.75 2d9uA12 LYS 38 HB2 0.01 -0.05 -0.14 -0.04 1.87 1.65 2d9uA12 LYS 38 HB3 -0.09 -0.00 -0.05 -0.04 1.79 1.60 2d9uA12 LYS 38 HG2 -0.12 0.02 -0.04 -0.04 1.46 1.28 2d9uA12 LYS 38 HG3 -0.02 0.05 0.06 -0.04 1.46 1.51 2d9uA12 LYS 38 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.59 2d9uA12 LYS 38 HD3 -0.07 -0.01 -0.04 -0.04 1.68 1.52 2d9uA12 LYS 38 HE2 -0.02 0.02 -0.00 -0.04 2.99 2.94 2d9uA12 LYS 38 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.92 2d9uA12 HIS 39 H 0.16 0.05 -0.06 -0.55 8.41 8.01 2d9uA12 HIS 39 HA -0.01 0.18 0.59 -0.75 4.63 4.64 2d9uA12 HIS 39 HB2 0.09 -0.04 0.13 -0.04 3.26 3.40 2d9uA12 HIS 39 HB3 -0.36 0.04 0.23 -0.04 3.20 3.06 2d9uA12 HIS 39 HD2 0.19 -0.07 0.03 -0.04 6.97 7.08 2d9uA12 HIS 39 HE1 -0.11 0.01 -0.01 -0.04 7.75 7.58 2d9uA12 ASN 40 H 0.13 0.32 -0.79 -0.55 8.53 7.64 2d9uA12 ASN 40 HA 0.41 0.14 0.70 -0.75 4.76 5.25 2d9uA12 ASN 40 HB2 0.06 0.01 -0.12 -0.04 2.88 2.79 2d9uA12 ASN 40 HB3 -0.09 0.06 0.03 -0.04 2.79 2.75 2d9uA12 ASN 40 HD21 -0.10 -0.00 -0.10 -0.04 7.03 6.78 2d9uA12 ASN 40 HD22 -0.01 -0.04 -0.07 -0.04 7.74 7.58 2d9uA12 SER 41 H 0.18 0.39 0.21 -0.55 8.46 8.70 2d9uA12 SER 41 HA 0.28 0.13 0.69 -0.75 4.49 4.84 2d9uA12 SER 41 HB2 0.39 0.11 -0.24 -0.04 3.95 4.18 2d9uA12 SER 41 HB3 0.83 -0.04 -0.06 -0.04 3.93 4.62 2d9uA12 TRP 42 H 0.41 0.20 0.07 -0.55 7.97 8.11 2d9uA12 TRP 42 HA 0.04 0.14 0.81 -0.75 4.62 4.85 2d9uA12 TRP 42 HB2 0.03 0.01 0.08 -0.04 3.23 3.31 2d9uA12 TRP 42 HB3 -0.00 -0.01 -0.20 -0.04 3.23 2.97 2d9uA12 TRP 42 HD1 0.04 0.02 -0.14 -0.04 7.22 7.10 2d9uA12 TRP 42 HE1 0.02 0.05 -0.14 -0.04 10.20 10.09 2d9uA12 TRP 42 HE3 -0.07 -0.03 -0.70 -0.04 7.59 6.75 2d9uA12 TRP 42 HZ2 -0.00 0.04 -0.10 -0.04 7.44 7.34 2d9uA12 TRP 42 HZ3 -0.10 -0.02 -0.34 -0.04 7.13 6.63 2d9uA12 TRP 42 HH2 -0.02 0.03 -0.17 -0.04 7.19 6.99 2d9uA12 GLU 43 H 0.10 0.45 0.25 -0.55 8.60 8.85 2d9uA12 GLU 43 HA 0.15 0.22 0.90 -0.75 4.29 4.80 2d9uA12 GLU 43 HB2 0.09 -0.01 0.05 -0.04 2.09 2.18 2d9uA12 GLU 43 HB3 0.12 0.04 0.04 -0.04 1.99 2.15 2d9uA12 GLU 43 HG2 0.24 0.01 -0.29 -0.04 2.34 2.26 2d9uA12 GLU 43 HG3 0.18 0.01 -0.07 -0.04 2.34 2.42 2d9uA12 PRO 44 HA 0.08 0.28 0.67 -0.51 4.44 4.96 2d9uA12 PRO 44 HB2 0.06 -0.11 0.09 -0.04 2.28 2.27 2d9uA12 PRO 44 HB3 0.05 0.08 0.12 -0.04 2.02 2.23 2d9uA12 PRO 44 HG2 0.06 -0.07 0.12 -0.04 2.03 2.09 2d9uA12 PRO 44 HG3 0.05 0.11 0.10 -0.04 2.03 2.25 2d9uA12 PRO 44 HD2 0.09 0.10 0.25 -0.04 3.68 4.08 2d9uA12 PRO 44 HD3 0.09 0.24 0.23 -0.04 3.65 4.16 2d9uA12 GLU 45 H 0.10 0.66 0.38 -0.55 8.60 9.19 2d9uA12 GLU 45 HA 0.25 0.06 0.40 -0.75 4.29 4.25 2d9uA12 GLU 45 HB2 0.32 0.01 0.13 -0.04 2.09 2.50 2d9uA12 GLU 45 HB3 0.12 -0.03 0.15 -0.04 1.99 2.19 2d9uA12 GLU 45 HG2 0.11 0.06 -0.15 -0.04 2.34 2.31 2d9uA12 GLU 45 HG3 0.18 -0.00 0.07 -0.04 2.34 2.54 2d9uA12 GLU 46 H 0.07 0.03 -0.26 -0.55 8.60 7.89 2d9uA12 GLU 46 HA 0.05 0.12 0.37 -0.75 4.29 4.08 2d9uA12 GLU 46 HB2 0.03 0.05 0.06 -0.04 2.09 2.19 2d9uA12 GLU 46 HB3 0.04 -0.04 0.10 -0.04 1.99 2.05 2d9uA12 GLU 46 HG2 0.05 -0.15 -0.03 -0.04 2.34 2.17 2d9uA12 GLU 46 HG3 0.03 0.09 -0.32 -0.04 2.34 2.10 2d9uA12 ASN 47 H 0.07 0.27 -0.40 -0.55 8.53 7.92 2d9uA12 ASN 47 HA 0.04 0.08 0.46 -0.75 4.76 4.59 2d9uA12 ASN 47 HB2 0.07 0.17 0.10 -0.04 2.88 3.19 2d9uA12 ASN 47 HB3 0.07 -0.06 -0.01 -0.04 2.79 2.75 2d9uA12 ASN 47 HD21 0.07 -0.03 0.06 -0.04 7.03 7.09 2d9uA12 ASN 47 HD22 0.03 0.00 0.03 -0.04 7.74 7.77 2d9uA12 ILE 48 H 0.06 0.25 -0.37 -0.55 8.25 7.63 2d9uA12 ILE 48 HA 0.01 -0.09 0.47 -0.75 4.18 3.82 2d9uA12 ILE 48 HB 0.01 0.16 0.18 -0.04 1.89 2.20 2d9uA12 ILE 48 HG12 0.09 0.15 -0.02 -0.04 1.49 1.67 2d9uA12 ILE 48 HG13 0.03 -0.08 -0.02 -0.04 1.21 1.10 2d9uA12 ILE 48 HG23 -0.08 -0.05 -0.08 -0.04 0.93 0.68 2d9uA12 ILE 48 HD13 -0.02 -0.02 -0.10 -0.04 0.88 0.70 2d9uA12 LEU 49 H 0.01 0.06 0.27 -0.55 8.37 8.17 2d9uA12 LEU 49 HA 0.01 0.23 0.76 -0.75 4.35 4.59 2d9uA12 LEU 49 HB2 0.02 -0.09 0.15 -0.04 1.64 1.67 2d9uA12 LEU 49 HB3 0.01 -0.01 0.06 -0.04 1.64 1.65 2d9uA12 LEU 49 HG 0.03 0.26 0.04 -0.04 1.64 1.93 2d9uA12 LEU 49 HD13 0.02 -0.02 0.04 -0.04 0.93 0.93 2d9uA12 LEU 49 HD23 0.02 0.02 -0.09 -0.04 0.89 0.80 2d9uA12 ASP 50 H 0.00 0.01 0.14 -0.55 8.40 8.01 2d9uA12 ASP 50 HA -0.00 0.18 0.59 -0.75 4.63 4.65 2d9uA12 ASP 50 HB2 -0.01 -0.00 0.19 -0.04 2.71 2.84 2d9uA12 ASP 50 HB3 -0.01 -0.09 0.04 -0.04 2.70 2.60 2d9uA12 PRO 51 HA -0.03 0.12 0.41 -0.51 4.44 4.44 2d9uA12 PRO 51 HB2 -0.01 0.02 -0.01 -0.04 2.28 2.23 2d9uA12 PRO 51 HB3 -0.01 0.12 0.11 -0.04 2.02 2.20 2d9uA12 PRO 51 HG2 -0.01 -0.04 0.15 -0.04 2.03 2.08 2d9uA12 PRO 51 HG3 -0.00 0.11 0.12 -0.04 2.03 2.22 2d9uA12 PRO 51 HD2 -0.01 0.04 0.30 -0.04 3.68 3.97 2d9uA12 PRO 51 HD3 -0.00 0.40 0.34 -0.04 3.65 4.34 2d9uA12 ARG 52 H -0.02 0.20 -0.04 -0.55 8.46 8.05 2d9uA12 ARG 52 HA -0.02 0.06 0.33 -0.75 4.34 3.95 2d9uA12 ARG 52 HB2 -0.02 -0.03 0.06 -0.04 1.90 1.87 2d9uA12 ARG 52 HB3 -0.02 0.08 -0.02 -0.04 1.80 1.80 2d9uA12 ARG 52 HG2 -0.01 -0.03 0.09 -0.04 1.67 1.68 2d9uA12 ARG 52 HG3 -0.01 0.05 0.05 -0.04 1.67 1.72 2d9uA12 ARG 52 HD2 -0.01 0.03 0.05 -0.04 3.22 3.24 2d9uA12 ARG 52 HD3 -0.01 -0.03 0.05 -0.04 3.22 3.19 2d9uA12 LEU 53 H -0.05 0.11 -0.60 -0.55 8.37 7.29 2d9uA12 LEU 53 HA -0.07 0.07 0.47 -0.75 4.35 4.07 2d9uA12 LEU 53 HB2 -0.11 0.10 0.09 -0.04 1.64 1.68 2d9uA12 LEU 53 HB3 -0.14 -0.11 0.01 -0.04 1.64 1.36 2d9uA12 LEU 53 HG -0.05 -0.07 0.01 -0.04 1.64 1.49 2d9uA12 LEU 53 HD13 -0.09 0.03 -0.03 -0.04 0.93 0.80 2d9uA12 LEU 53 HD23 -0.07 0.04 -0.01 -0.04 0.89 0.81 2d9uA12 LEU 54 H -0.10 0.23 -0.02 -0.55 8.37 7.94 2d9uA12 LEU 54 HA -0.23 -0.01 0.36 -0.75 4.35 3.73 2d9uA12 LEU 54 HB2 -0.07 0.08 0.21 -0.04 1.64 1.82 2d9uA12 LEU 54 HB3 -0.07 -0.01 -0.02 -0.04 1.64 1.51 2d9uA12 LEU 54 HG -0.18 -0.01 0.03 -0.04 1.64 1.45 2d9uA12 LEU 54 HD13 -0.03 0.02 -0.03 -0.04 0.93 0.85 2d9uA12 LEU 54 HD23 -0.39 -0.02 0.01 -0.04 0.89 0.45 2d9uA12 LEU 55 H -0.03 0.61 -0.12 -0.55 8.37 8.29 2d9uA12 LEU 55 HA -0.00 -0.00 0.33 -0.75 4.35 3.92 2d9uA12 LEU 55 HB2 -0.01 0.07 0.08 -0.04 1.64 1.73 2d9uA12 LEU 55 HB3 -0.01 0.00 -0.03 -0.04 1.64 1.56 2d9uA12 LEU 55 HG -0.02 0.12 -0.14 -0.04 1.64 1.56 2d9uA12 LEU 55 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.78 2d9uA12 LEU 55 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.81 2d9uA12 ALA 56 H -0.01 0.51 -0.10 -0.55 8.40 8.25 2d9uA12 ALA 56 HA 0.00 -0.03 0.36 -0.75 4.34 3.92 2d9uA12 ALA 56 HB3 0.01 0.05 0.16 -0.04 1.41 1.58 2d9uA12 PHE 57 H 0.11 0.41 -0.36 -0.55 8.34 7.94 2d9uA12 PHE 57 HA -0.02 0.05 0.55 -0.75 4.62 4.46 2d9uA12 PHE 57 HB2 -0.10 0.03 0.07 -0.04 3.15 3.11 2d9uA12 PHE 57 HB3 -0.09 0.05 0.11 -0.04 3.06 3.09 2d9uA12 PHE 57 HD2 0.07 0.08 -0.14 -0.04 7.28 7.24 2d9uA12 PHE 57 HE2 0.13 0.18 -0.15 -0.04 7.38 7.49 2d9uA12 PHE 57 HZ 0.12 -0.06 -0.02 -0.04 7.32 7.31 2d9uA12 GLN 58 H 0.09 0.73 0.17 -0.55 8.47 8.92 2d9uA12 GLN 58 HA 0.01 -0.06 0.32 -0.75 4.36 3.88 2d9uA12 GLN 58 HB2 0.01 0.12 0.15 -0.04 2.15 2.39 2d9uA12 GLN 58 HB3 0.01 -0.04 0.02 -0.04 2.02 1.97 2d9uA12 GLN 58 HG2 0.06 -0.06 0.01 -0.04 2.40 2.38 2d9uA12 GLN 58 HG3 0.03 0.22 -0.14 -0.04 2.39 2.46 2d9uA12 GLN 58 HE21 0.03 -0.01 -0.08 -0.04 6.97 6.86 2d9uA12 GLN 58 HE22 0.02 -0.01 -0.06 -0.04 7.69 7.60 2d9uA12 LYS 59 H -0.03 0.43 -0.76 -0.55 8.42 7.51 2d9uA12 LYS 59 HA -0.04 0.04 0.53 -0.75 4.32 4.09 2d9uA12 LYS 59 HB2 -0.03 -0.06 0.01 -0.04 1.87 1.74 2d9uA12 LYS 59 HB3 -0.03 0.24 0.10 -0.04 1.79 2.06 2d9uA12 LYS 59 HG2 -0.05 0.02 -0.26 -0.04 1.46 1.13 2d9uA12 LYS 59 HG3 -0.07 -0.04 0.02 -0.04 1.46 1.33 2d9uA12 LYS 59 HD2 -0.03 -0.03 -0.02 -0.04 1.69 1.57 2d9uA12 LYS 59 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.61 2d9uA12 LYS 59 HE2 -0.07 -0.01 -0.01 -0.04 2.99 2.87 2d9uA12 LYS 59 HE3 -0.04 -0.03 -0.01 -0.04 2.99 2.87 2d9uA12 LYS 60 H -0.12 0.37 0.12 -0.55 8.42 8.23 2d9uA12 LYS 60 HA -0.07 0.01 0.49 -0.75 4.32 4.00 2d9uA12 LYS 60 HB2 -0.46 0.02 0.23 -0.04 1.87 1.62 2d9uA12 LYS 60 HB3 -0.15 -0.05 0.07 -0.04 1.79 1.62 2d9uA12 LYS 60 HG2 -0.03 -0.06 0.10 -0.04 1.46 1.42 2d9uA12 LYS 60 HG3 -0.03 0.29 0.24 -0.04 1.46 1.92 2d9uA12 LYS 60 HD2 0.15 0.05 0.03 -0.04 1.69 1.88 2d9uA12 LYS 60 HD3 0.03 -0.04 0.05 -0.04 1.68 1.68 2d9uA12 LYS 60 HE2 0.01 -0.04 0.02 -0.04 2.99 2.94 2d9uA12 LYS 60 HE3 0.03 0.02 0.01 -0.04 2.99 3.01 2d9uA12 GLU 61 H -0.43 0.62 -0.06 -0.55 8.60 8.17 2d9uA12 GLU 61 HA -0.25 -0.04 0.29 -0.75 4.29 3.54 2d9uA12 GLU 61 HB2 -0.11 0.19 0.00 -0.04 2.09 2.13 2d9uA12 GLU 61 HB3 -0.07 -0.04 -0.05 -0.04 1.99 1.79 2d9uA12 GLU 61 HG2 -0.26 -0.05 -0.03 -0.04 2.34 1.95 2d9uA12 GLU 61 HG3 -0.68 0.08 -0.17 -0.04 2.34 1.54 2d9uA12 HIS 62 H 0.02 0.27 -0.61 -0.55 8.41 7.54 2d9uA12 HIS 62 HA -0.04 -0.02 0.37 -0.75 4.63 4.18 2d9uA12 HIS 62 HB2 -0.04 -0.05 0.12 -0.04 3.26 3.25 2d9uA12 HIS 62 HB3 -0.05 0.24 0.15 -0.04 3.20 3.50 2d9uA12 HIS 62 HD2 -0.02 -0.05 0.02 -0.04 6.97 6.87 2d9uA12 HIS 62 HE1 -0.01 -0.05 -0.04 -0.04 7.75 7.61 2d9uA12 GLU 63 H 0.08 0.37 -0.06 -0.55 8.60 8.44 2d9uA12 GLU 63 HA 0.12 -0.04 0.33 -0.75 4.29 3.94 2d9uA12 GLU 63 HB2 -0.01 0.11 0.14 -0.04 2.09 2.28 2d9uA12 GLU 63 HB3 0.01 -0.08 0.02 -0.04 1.99 1.90 2d9uA12 GLU 63 HG2 0.04 -0.06 0.08 -0.04 2.34 2.36 2d9uA12 GLU 63 HG3 0.02 0.10 0.19 -0.04 2.34 2.60 2d9uA12 LYS 64 H -0.04 0.25 -0.38 -0.55 8.42 7.70 2d9uA12 LYS 64 HA -0.02 -0.00 0.51 -0.75 4.32 4.05 2d9uA12 LYS 64 HB2 -0.04 0.08 0.17 -0.04 1.87 2.04 2d9uA12 LYS 64 HB3 -0.01 -0.09 0.02 -0.04 1.79 1.67 2d9uA12 LYS 64 HG2 -0.03 0.01 -0.03 -0.04 1.46 1.37 2d9uA12 LYS 64 HG3 -0.01 -0.06 0.01 -0.04 1.46 1.35 2d9uA12 LYS 64 HD2 0.00 0.03 0.01 -0.04 1.69 1.69 2d9uA12 LYS 64 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 2d9uA12 LYS 64 HE2 0.03 -0.03 0.00 -0.04 2.99 2.96 2d9uA12 LYS 64 HE3 0.04 -0.02 0.00 -0.04 2.99 2.97 2d9uA12 GLU 65 H -0.08 0.46 0.11 -0.55 8.60 8.55 2d9uA12 GLU 65 HA -0.06 -0.09 0.45 -0.75 4.29 3.83 2d9uA12 GLU 65 HB2 -0.06 -0.07 0.06 -0.04 2.09 1.99 2d9uA12 GLU 65 HB3 -0.13 0.03 0.10 -0.04 1.99 1.95 2d9uA12 GLU 65 HG2 -0.10 -0.02 -0.26 -0.04 2.34 1.92 2d9uA12 GLU 65 HG3 -0.06 -0.02 -0.07 -0.04 2.34 2.15 2d9uA12 VAL 66 H -0.07 0.08 0.21 -0.55 8.24 7.90 2d9uA12 VAL 66 HA -0.14 0.21 0.88 -0.75 4.13 4.33 2d9uA12 VAL 66 HB -0.04 -0.06 -0.01 -0.04 2.12 1.96 2d9uA12 VAL 66 HG13 -0.04 0.08 -0.03 -0.04 0.97 0.94 2d9uA12 VAL 66 HG23 -0.03 -0.03 0.16 -0.04 0.95 1.01 2d9uA12 GLN 67 H -0.13 0.28 0.07 -0.55 8.47 8.15 2d9uA12 GLN 67 HA -0.04 0.10 0.96 -0.75 4.36 4.64 2d9uA12 GLN 67 HB2 -0.07 -0.01 -0.07 -0.04 2.15 1.95 2d9uA12 GLN 67 HB3 -0.03 0.02 0.08 -0.04 2.02 2.05 2d9uA12 GLN 67 HG2 -0.01 0.11 -0.05 -0.04 2.40 2.41 2d9uA12 GLN 67 HG3 -0.02 -0.03 0.06 -0.04 2.39 2.35 2d9uA12 GLN 67 HE21 -0.00 0.01 -0.01 -0.04 6.97 6.93 2d9uA12 GLN 67 HE22 0.00 -0.04 -0.02 -0.04 7.69 7.59 2d9uA12 ASN 68 H -0.02 0.11 0.11 -0.55 8.53 8.19 2d9uA12 ASN 68 HA -0.01 0.02 0.36 -0.75 4.76 4.38 2d9uA12 ASN 68 HB2 -0.01 0.00 0.11 -0.04 2.88 2.94 2d9uA12 ASN 68 HB3 -0.01 -0.03 0.08 -0.04 2.79 2.80 2d9uA12 ASN 68 HD21 -0.00 -0.03 0.07 -0.04 7.03 7.03 2d9uA12 ASN 68 HD22 -0.00 0.05 0.06 -0.04 7.74 7.81 2d9uA12 SER 69 H 0.00 0.11 0.22 -0.55 8.46 8.25 2d9uA12 SER 69 HA 0.01 0.21 0.94 -0.75 4.49 4.90 2d9uA12 SER 69 HB2 0.01 -0.04 0.08 -0.04 3.95 3.96 2d9uA12 SER 69 HB3 0.01 -0.02 0.02 -0.04 3.93 3.90 2d9uA12 GLY 70 H 0.01 0.26 0.15 -0.55 8.43 8.30 2d9uA12 GLY 70 HA2 0.00 0.12 0.64 -0.51 4.01 4.26 2d9uA12 GLY 70 HA3 0.00 0.06 0.27 -0.51 4.01 3.83 2d9uA12 PRO 71 HA 0.00 0.09 0.44 -0.51 4.44 4.46 2d9uA12 PRO 71 HB2 0.00 0.03 -0.02 -0.04 2.28 2.25 2d9uA12 PRO 71 HB3 0.00 0.02 0.09 -0.04 2.02 2.10 2d9uA12 PRO 71 HG2 0.00 -0.01 0.12 -0.04 2.03 2.10 2d9uA12 PRO 71 HG3 0.00 0.05 0.08 -0.04 2.03 2.13 2d9uA12 PRO 71 HD2 0.00 0.13 0.25 -0.04 3.68 4.02 2d9uA12 PRO 71 HD3 0.00 0.15 0.16 -0.04 3.65 3.91 2d9uA12 SER 72 H 0.00 0.08 -0.07 -0.55 8.46 7.92 2d9uA12 SER 72 HA 0.00 0.05 0.52 -0.75 4.49 4.31 2d9uA12 SER 72 HB2 0.00 0.07 -0.02 -0.04 3.95 3.95 2d9uA12 SER 72 HB3 0.00 0.03 -0.05 -0.04 3.93 3.87 2d9uA12 SER 73 H 0.00 0.10 0.12 -0.55 8.46 8.14 2d9uA12 SER 73 HA 0.00 0.10 0.53 -0.75 4.49 4.37 2d9uA12 SER 73 HB2 0.00 -0.04 0.21 -0.04 3.95 4.08 2d9uA12 SER 73 HB3 0.00 -0.01 0.04 -0.04 3.93 3.92 2d9uA12 GLY 74 H 0.00 0.25 0.09 -0.55 8.43 8.22 2d9uA12 GLY 74 HA2 0.00 0.04 0.16 -0.51 4.01 3.70 2d9uA12 GLY 74 HA3 0.00 0.16 0.43 -0.51 4.01 4.09