============================================================================= 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 -0.142 10.062 -6.798 -99.200 -91.000 TYR 28 0.840 -7.385 -4.737 -1.814 -99.200 -91.000 TRP 32 1.040 -2.621 8.240 -1.131 -99.200 -91.000 TRP6 32 1.020 -1.416 6.739 -2.495 -99.200 -91.000 TRP 35 1.040 -1.138 14.077 0.574 -99.200 -91.000 TRP6 35 1.020 -1.963 16.048 -0.428 -99.200 -91.000 HIS 39 0.900 -6.125 15.614 1.143 -99.200 -91.000 TRP 42 1.040 -11.590 4.159 -1.140 -99.200 -91.000 TRP6 42 1.020 -11.844 2.192 0.138 -99.200 -91.000 PHE 57 1.000 -7.584 -5.092 4.399 -99.200 -91.000 HIS 62 0.900 -7.806 -15.911 10.771 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d9uA9 GLY 1 HA2 0.01 -0.01 0.12 -0.51 4.01 3.61 2d9uA9 GLY 1 HA3 0.01 -0.13 0.19 -0.51 4.01 3.56 2d9uA9 SER 2 H 0.01 0.06 0.06 -0.55 8.46 8.04 2d9uA9 SER 2 HA 0.01 0.16 0.62 -0.75 4.49 4.52 2d9uA9 SER 2 HB2 0.01 0.01 0.02 -0.04 3.95 3.95 2d9uA9 SER 2 HB3 0.01 0.01 0.07 -0.04 3.93 3.97 2d9uA9 SER 3 H 0.01 0.04 -0.01 -0.55 8.46 7.96 2d9uA9 SER 3 HA 0.01 0.06 0.48 -0.75 4.49 4.29 2d9uA9 SER 3 HB2 0.01 0.01 -0.04 -0.04 3.95 3.89 2d9uA9 SER 3 HB3 0.01 -0.02 0.05 -0.04 3.93 3.93 2d9uA9 GLY 4 H 0.01 0.31 0.13 -0.55 8.43 8.33 2d9uA9 GLY 4 HA2 0.02 0.14 0.34 -0.51 4.01 4.00 2d9uA9 GLY 4 HA3 0.02 0.00 0.30 -0.51 4.01 3.82 2d9uA9 SER 5 H 0.02 0.13 0.00 -0.55 8.46 8.06 2d9uA9 SER 5 HA 0.04 0.22 0.89 -0.75 4.49 4.88 2d9uA9 SER 5 HB2 0.04 0.05 -0.08 -0.04 3.95 3.91 2d9uA9 SER 5 HB3 0.03 -0.02 0.11 -0.04 3.93 4.01 2d9uA9 SER 6 H 0.03 0.28 -0.04 -0.55 8.46 8.19 2d9uA9 SER 6 HA 0.02 0.16 0.89 -0.75 4.49 4.81 2d9uA9 SER 6 HB2 0.02 0.04 0.11 -0.04 3.95 4.08 2d9uA9 SER 6 HB3 0.02 0.01 0.01 -0.04 3.93 3.93 2d9uA9 GLY 7 H 0.03 0.30 0.09 -0.55 8.43 8.31 2d9uA9 GLY 7 HA2 0.06 0.17 0.52 -0.51 4.01 4.24 2d9uA9 GLY 7 HA3 0.09 -0.06 0.27 -0.51 4.01 3.80 2d9uA9 GLU 8 H 0.14 0.01 0.13 -0.55 8.60 8.33 2d9uA9 GLU 8 HA 0.02 0.29 0.98 -0.75 4.29 4.83 2d9uA9 GLU 8 HB2 0.11 -0.08 0.13 -0.04 2.09 2.22 2d9uA9 GLU 8 HB3 0.03 0.06 0.02 -0.04 1.99 2.06 2d9uA9 GLU 8 HG2 0.02 0.06 -0.03 -0.04 2.34 2.36 2d9uA9 GLU 8 HG3 0.04 -0.05 -0.44 -0.04 2.34 1.85 2d9uA9 GLN 9 H 0.01 0.07 0.12 -0.55 8.47 8.13 2d9uA9 GLN 9 HA -0.22 0.27 0.71 -0.75 4.36 4.37 2d9uA9 GLN 9 HB2 -0.39 0.00 0.08 -0.04 2.15 1.80 2d9uA9 GLN 9 HB3 -2.25 -0.02 0.13 -0.04 2.02 -0.17 2d9uA9 GLN 9 HG2 -0.72 0.02 0.07 -0.04 2.40 1.72 2d9uA9 GLN 9 HG3 -0.24 0.05 0.05 -0.04 2.39 2.21 2d9uA9 GLN 9 HE21 -0.16 0.03 -0.00 -0.04 6.97 6.80 2d9uA9 GLN 9 HE22 -0.34 -0.05 0.02 -0.04 7.69 7.28 2d9uA9 VAL 10 H -0.09 0.20 -0.76 -0.55 8.24 7.03 2d9uA9 VAL 10 HA -0.01 0.03 0.11 -0.75 4.13 3.50 2d9uA9 VAL 10 HB -0.02 0.09 -0.02 -0.04 2.12 2.13 2d9uA9 VAL 10 HG13 0.02 0.00 -0.01 -0.04 0.97 0.94 2d9uA9 VAL 10 HG23 -0.03 0.02 -0.12 -0.04 0.95 0.78 2d9uA9 PHE 11 H -0.05 -0.17 -0.56 -0.55 8.34 7.02 2d9uA9 PHE 11 HA -0.36 0.09 0.36 -0.75 4.62 3.95 2d9uA9 PHE 11 HB2 -0.12 -0.05 0.08 -0.04 3.15 3.02 2d9uA9 PHE 11 HB3 -0.32 0.02 -0.05 -0.04 3.06 2.67 2d9uA9 PHE 11 HD2 -0.94 -0.08 -0.01 -0.04 7.28 6.21 2d9uA9 PHE 11 HE2 -0.42 -0.01 0.02 -0.04 7.38 6.92 2d9uA9 PHE 11 HZ -0.27 0.03 0.01 -0.04 7.32 7.06 2d9uA9 ALA 12 H 0.39 0.19 0.22 -0.55 8.40 8.66 2d9uA9 ALA 12 HA 0.27 0.17 0.90 -0.75 4.34 4.94 2d9uA9 ALA 12 HB3 0.19 0.02 0.10 -0.04 1.41 1.68 2d9uA9 ALA 13 H 0.35 0.21 -0.04 -0.55 8.40 8.37 2d9uA9 ALA 13 HA -0.44 0.08 0.43 -0.75 4.34 3.65 2d9uA9 ALA 13 HB3 -0.06 0.00 0.05 -0.04 1.41 1.36 2d9uA9 GLU 14 H -0.14 0.66 0.47 -0.55 8.60 9.04 2d9uA9 GLU 14 HA -0.02 0.02 0.39 -0.75 4.29 3.92 2d9uA9 GLU 14 HB2 -0.01 -0.01 0.16 -0.04 2.09 2.18 2d9uA9 GLU 14 HB3 -0.11 -0.05 0.23 -0.04 1.99 2.01 2d9uA9 GLU 14 HG2 -0.02 -0.03 -0.03 -0.04 2.34 2.22 2d9uA9 GLU 14 HG3 -0.04 0.01 -0.17 -0.04 2.34 2.09 2d9uA9 CYS 15 H -0.20 0.16 0.13 -0.55 8.50 8.04 2d9uA9 CYS 15 HA -0.13 0.04 0.37 -0.75 4.58 4.11 2d9uA9 CYS 15 HB2 -0.06 0.10 -0.39 -0.04 2.97 2.58 2d9uA9 CYS 15 HB3 -0.07 0.03 -0.17 -0.04 2.97 2.72 2d9uA9 ILE 16 H -0.16 0.14 0.07 -0.55 8.25 7.75 2d9uA9 ILE 16 HA -0.32 0.08 0.42 -0.75 4.18 3.60 2d9uA9 ILE 16 HB -0.29 0.05 0.02 -0.04 1.89 1.63 2d9uA9 ILE 16 HG12 -0.31 0.02 -0.14 -0.04 1.49 1.01 2d9uA9 ILE 16 HG13 -0.25 -0.11 -0.09 -0.04 1.21 0.72 2d9uA9 ILE 16 HG23 -0.68 -0.01 -0.22 -0.04 0.93 -0.03 2d9uA9 ILE 16 HD13 -0.46 0.00 -0.25 -0.04 0.88 0.13 2d9uA9 LEU 17 H -0.34 0.72 0.37 -0.55 8.37 8.57 2d9uA9 LEU 17 HA -0.05 0.14 0.71 -0.75 4.35 4.40 2d9uA9 LEU 17 HB2 -0.26 -0.04 0.14 -0.04 1.64 1.44 2d9uA9 LEU 17 HB3 -0.09 -0.04 0.03 -0.04 1.64 1.50 2d9uA9 LEU 17 HG -0.26 0.11 0.05 -0.04 1.64 1.51 2d9uA9 LEU 17 HD13 -0.16 -0.01 -0.10 -0.04 0.93 0.61 2d9uA9 LEU 17 HD23 -0.09 0.01 -0.08 -0.04 0.89 0.68 2d9uA9 SER 18 H -0.38 0.14 0.25 -0.55 8.46 7.93 2d9uA9 SER 18 HA 0.08 0.24 0.70 -0.75 4.49 4.75 2d9uA9 SER 18 HB2 0.08 0.02 -0.20 -0.04 3.95 3.81 2d9uA9 SER 18 HB3 0.26 -0.04 -0.04 -0.04 3.93 4.08 2d9uA9 LYS 19 H 0.27 0.28 0.21 -0.55 8.42 8.63 2d9uA9 LYS 19 HA 0.17 0.21 1.06 -0.75 4.32 5.01 2d9uA9 LYS 19 HB2 -0.23 0.06 0.11 -0.04 1.87 1.77 2d9uA9 LYS 19 HB3 0.21 -0.03 -0.18 -0.04 1.79 1.76 2d9uA9 LYS 19 HG2 0.47 -0.02 -0.00 -0.04 1.46 1.87 2d9uA9 LYS 19 HG3 0.16 0.01 -0.30 -0.04 1.46 1.29 2d9uA9 LYS 19 HD2 0.21 -0.00 -0.07 -0.04 1.69 1.79 2d9uA9 LYS 19 HD3 0.53 0.01 -0.08 -0.04 1.68 2.10 2d9uA9 LYS 19 HE2 0.15 0.00 -0.08 -0.04 2.99 3.02 2d9uA9 LYS 19 HE3 0.09 -0.02 -0.11 -0.04 2.99 2.91 2d9uA9 ARG 20 H -0.03 0.78 0.42 -0.55 8.46 9.08 2d9uA9 ARG 20 HA -0.04 0.16 0.71 -0.75 4.34 4.41 2d9uA9 ARG 20 HB2 -0.28 -0.02 0.08 -0.04 1.90 1.63 2d9uA9 ARG 20 HB3 -0.37 0.07 -0.22 -0.04 1.80 1.24 2d9uA9 ARG 20 HG2 -0.17 -0.01 -0.16 -0.04 1.67 1.28 2d9uA9 ARG 20 HG3 -0.24 -0.02 -0.28 -0.04 1.67 1.09 2d9uA9 ARG 20 HD2 -0.66 0.02 -0.12 -0.04 3.22 2.42 2d9uA9 ARG 20 HD3 -2.05 0.02 -0.16 -0.04 3.22 0.98 2d9uA9 LEU 21 H -0.11 0.24 0.13 -0.55 8.37 8.08 2d9uA9 LEU 21 HA -0.09 0.30 0.89 -0.75 4.35 4.71 2d9uA9 LEU 21 HB2 -0.05 0.02 -0.18 -0.04 1.64 1.39 2d9uA9 LEU 21 HB3 -0.05 0.01 0.08 -0.04 1.64 1.64 2d9uA9 LEU 21 HG -0.04 0.01 -0.22 -0.04 1.64 1.35 2d9uA9 LEU 21 HD13 -0.02 0.02 -0.09 -0.04 0.93 0.80 2d9uA9 LEU 21 HD23 -0.04 -0.03 -0.27 -0.04 0.89 0.51 2d9uA9 ARG 22 H -0.08 0.64 0.23 -0.55 8.46 8.71 2d9uA9 ARG 22 HA -0.07 0.18 0.97 -0.75 4.34 4.66 2d9uA9 ARG 22 HB2 -0.10 0.04 0.03 -0.04 1.90 1.83 2d9uA9 ARG 22 HB3 -0.07 0.04 -0.05 -0.04 1.80 1.68 2d9uA9 ARG 22 HG2 -0.11 0.05 0.06 -0.04 1.67 1.63 2d9uA9 ARG 22 HG3 -0.17 -0.03 -0.20 -0.04 1.67 1.22 2d9uA9 ARG 22 HD2 -0.16 0.02 -0.04 -0.04 3.22 2.99 2d9uA9 ARG 22 HD3 -0.11 0.01 -0.05 -0.04 3.22 3.03 2d9uA9 LYS 23 H -0.05 0.22 0.14 -0.55 8.42 8.17 2d9uA9 LYS 23 HA -0.03 0.06 0.32 -0.75 4.32 3.91 2d9uA9 LYS 23 HB2 -0.03 -0.03 -0.06 -0.04 1.87 1.70 2d9uA9 LYS 23 HB3 -0.03 0.12 -0.00 -0.04 1.79 1.84 2d9uA9 LYS 23 HG2 -0.02 0.01 0.04 -0.04 1.46 1.46 2d9uA9 LYS 23 HG3 -0.02 0.03 0.15 -0.04 1.46 1.57 2d9uA9 LYS 23 HD2 -0.02 -0.03 0.07 -0.04 1.69 1.67 2d9uA9 LYS 23 HD3 -0.02 0.01 0.03 -0.04 1.68 1.65 2d9uA9 LYS 23 HE2 -0.02 0.00 0.02 -0.04 2.99 2.95 2d9uA9 LYS 23 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 2d9uA9 GLY 24 H -0.03 -0.03 -0.64 -0.55 8.43 7.18 2d9uA9 GLY 24 HA2 -0.02 -0.02 0.17 -0.51 4.01 3.63 2d9uA9 GLY 24 HA3 -0.02 0.13 0.48 -0.51 4.01 4.09 2d9uA9 LYS 25 H -0.04 0.21 -0.16 -0.55 8.42 7.88 2d9uA9 LYS 25 HA -0.02 0.15 0.97 -0.75 4.32 4.66 2d9uA9 LYS 25 HB2 -0.03 0.20 0.12 -0.04 1.87 2.11 2d9uA9 LYS 25 HB3 -0.02 -0.06 -0.06 -0.04 1.79 1.60 2d9uA9 LYS 25 HG2 -0.02 0.13 -0.37 -0.04 1.46 1.16 2d9uA9 LYS 25 HG3 -0.01 -0.02 -0.07 -0.04 1.46 1.31 2d9uA9 LYS 25 HD2 -0.00 -0.08 0.02 -0.04 1.69 1.58 2d9uA9 LYS 25 HD3 -0.00 0.05 0.08 -0.04 1.68 1.77 2d9uA9 LYS 25 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2d9uA9 LYS 25 HE3 0.00 -0.04 0.01 -0.04 2.99 2.92 2d9uA9 LEU 26 H -0.03 0.18 0.14 -0.55 8.37 8.10 2d9uA9 LEU 26 HA -0.13 0.25 0.74 -0.75 4.35 4.46 2d9uA9 LEU 26 HB2 -0.04 0.02 0.15 -0.04 1.64 1.73 2d9uA9 LEU 26 HB3 -0.06 -0.13 0.20 -0.04 1.64 1.61 2d9uA9 LEU 26 HG -0.03 -0.01 -0.00 -0.04 1.64 1.56 2d9uA9 LEU 26 HD13 -0.75 0.03 -0.06 -0.04 0.93 0.11 2d9uA9 LEU 26 HD23 -0.04 -0.01 -0.04 -0.04 0.89 0.76 2d9uA9 GLU 27 H -0.17 0.75 0.43 -0.55 8.60 9.06 2d9uA9 GLU 27 HA -0.02 0.17 0.85 -0.75 4.29 4.54 2d9uA9 GLU 27 HB2 -0.01 -0.04 -0.06 -0.04 2.09 1.94 2d9uA9 GLU 27 HB3 0.30 -0.02 -0.26 -0.04 1.99 1.98 2d9uA9 GLU 27 HG2 -0.02 -0.01 -0.49 -0.04 2.34 1.78 2d9uA9 GLU 27 HG3 -0.01 0.00 -0.19 -0.04 2.34 2.10 2d9uA9 TYR 28 H 0.15 0.80 0.25 -0.55 8.29 8.93 2d9uA9 TYR 28 HA -0.01 0.23 1.16 -0.75 4.56 5.19 2d9uA9 TYR 28 HB2 -0.11 0.03 0.08 -0.04 3.06 3.02 2d9uA9 TYR 28 HB3 -0.27 0.00 -0.04 -0.04 2.98 2.63 2d9uA9 TYR 28 HD2 -0.20 0.08 -0.11 -0.04 7.15 6.88 2d9uA9 TYR 28 HE2 0.05 -0.01 -0.06 -0.04 6.85 6.79 2d9uA9 LEU 29 H -0.52 0.61 0.14 -0.55 8.37 8.05 2d9uA9 LEU 29 HA -1.37 0.12 0.46 -0.75 4.35 2.81 2d9uA9 LEU 29 HB2 -3.37 0.02 -0.04 -0.04 1.64 -1.78 2d9uA9 LEU 29 HB3 -0.85 -0.28 0.24 -0.04 1.64 0.70 2d9uA9 LEU 29 HG -0.57 -0.03 -0.21 -0.04 1.64 0.79 2d9uA9 LEU 29 HD13 -1.08 0.06 -0.23 -0.04 0.93 -0.36 2d9uA9 LEU 29 HD23 -0.22 0.01 -0.10 -0.04 0.89 0.54 2d9uA9 VAL 30 H -0.49 0.49 0.46 -0.55 8.24 8.15 2d9uA9 VAL 30 HA -0.49 0.07 0.58 -0.75 4.13 3.53 2d9uA9 VAL 30 HB -0.95 0.01 0.07 -0.04 2.12 1.22 2d9uA9 VAL 30 HG13 -0.96 -0.03 -0.08 -0.04 0.97 -0.14 2d9uA9 VAL 30 HG23 -0.22 0.01 0.01 -0.04 0.95 0.71 2d9uA9 LYS 31 H -0.53 0.23 0.22 -0.55 8.42 7.78 2d9uA9 LYS 31 HA -0.41 0.17 0.91 -0.75 4.32 4.24 2d9uA9 LYS 31 HB2 -0.21 0.04 0.02 -0.04 1.87 1.68 2d9uA9 LYS 31 HB3 -0.21 -0.04 0.21 -0.04 1.79 1.70 2d9uA9 LYS 31 HG2 -0.06 -0.02 -0.10 -0.04 1.46 1.24 2d9uA9 LYS 31 HG3 -0.05 0.04 -0.47 -0.04 1.46 0.93 2d9uA9 LYS 31 HD2 0.03 0.11 -0.14 -0.04 1.69 1.64 2d9uA9 LYS 31 HD3 -0.07 0.01 -0.03 -0.04 1.68 1.55 2d9uA9 LYS 31 HE2 -0.02 -0.05 -0.05 -0.04 2.99 2.83 2d9uA9 LYS 31 HE3 -0.06 0.01 -0.05 -0.04 2.99 2.85 2d9uA9 TRP 32 H -0.09 0.22 0.11 -0.55 7.97 7.67 2d9uA9 TRP 32 HA 0.06 0.29 0.97 -0.75 4.62 5.20 2d9uA9 TRP 32 HB2 0.08 -0.01 0.05 -0.04 3.23 3.31 2d9uA9 TRP 32 HB3 0.09 0.04 0.06 -0.04 3.23 3.38 2d9uA9 TRP 32 HD1 -0.08 0.06 -0.13 -0.04 7.22 7.02 2d9uA9 TRP 32 HE1 -0.04 -0.03 0.04 -0.04 10.20 10.13 2d9uA9 TRP 32 HE3 0.09 0.09 -0.42 -0.04 7.59 7.30 2d9uA9 TRP 32 HZ2 -0.02 0.03 -0.08 -0.04 7.44 7.33 2d9uA9 TRP 32 HZ3 0.10 -0.06 -0.39 -0.04 7.13 6.74 2d9uA9 TRP 32 HH2 -0.01 0.02 -0.11 -0.04 7.19 7.05 2d9uA9 ARG 33 H 0.28 0.25 0.26 -0.55 8.46 8.69 2d9uA9 ARG 33 HA 0.12 0.05 0.41 -0.75 4.34 4.16 2d9uA9 ARG 33 HB2 0.14 0.02 0.19 -0.04 1.90 2.20 2d9uA9 ARG 33 HB3 0.07 0.02 0.02 -0.04 1.80 1.87 2d9uA9 ARG 33 HG2 0.05 0.00 0.05 -0.04 1.67 1.73 2d9uA9 ARG 33 HG3 0.07 0.00 0.08 -0.04 1.67 1.78 2d9uA9 ARG 33 HD2 0.04 0.01 0.01 -0.04 3.22 3.24 2d9uA9 ARG 33 HD3 0.07 0.01 0.03 -0.04 3.22 3.29 2d9uA9 GLY 34 H 0.05 0.13 0.13 -0.55 8.43 8.20 2d9uA9 GLY 34 HA2 -0.09 -0.02 0.41 -0.51 4.01 3.79 2d9uA9 GLY 34 HA3 -0.18 0.14 0.69 -0.51 4.01 4.15 2d9uA9 TRP 35 H 0.30 0.33 -0.53 -0.55 7.97 7.53 2d9uA9 TRP 35 HA -0.11 0.03 0.48 -0.75 4.62 4.28 2d9uA9 TRP 35 HB2 0.11 0.09 -0.02 -0.04 3.23 3.37 2d9uA9 TRP 35 HB3 -0.19 -0.12 0.11 -0.04 3.23 2.98 2d9uA9 TRP 35 HD1 0.03 0.16 -0.10 -0.04 7.22 7.27 2d9uA9 TRP 35 HE1 -0.20 0.05 -0.02 -0.04 10.20 9.99 2d9uA9 TRP 35 HE3 -1.92 -0.06 0.02 -0.04 7.59 5.60 2d9uA9 TRP 35 HZ2 -0.20 0.00 -0.03 -0.04 7.44 7.17 2d9uA9 TRP 35 HZ3 -0.19 -0.02 -0.01 -0.04 7.13 6.88 2d9uA9 TRP 35 HH2 -0.12 -0.01 -0.02 -0.04 7.19 7.00 2d9uA9 SER 36 H 0.45 0.03 0.13 -0.55 8.46 8.53 2d9uA9 SER 36 HA 0.16 0.24 0.65 -0.75 4.49 4.78 2d9uA9 SER 36 HB2 0.20 0.10 0.10 -0.04 3.95 4.30 2d9uA9 SER 36 HB3 0.28 -0.10 0.06 -0.04 3.93 4.13 2d9uA9 SER 37 H 0.11 0.15 0.14 -0.55 8.46 8.31 2d9uA9 SER 37 HA 0.06 0.13 0.38 -0.75 4.49 4.31 2d9uA9 SER 37 HB2 0.07 -0.09 0.17 -0.04 3.95 4.06 2d9uA9 SER 37 HB3 0.05 0.08 -0.01 -0.04 3.93 4.00 2d9uA9 LYS 38 H 0.09 0.05 -0.02 -0.55 8.42 7.99 2d9uA9 LYS 38 HA 0.08 0.08 0.30 -0.75 4.32 4.02 2d9uA9 LYS 38 HB2 0.03 -0.11 0.07 -0.04 1.87 1.82 2d9uA9 LYS 38 HB3 -0.03 0.09 -0.06 -0.04 1.79 1.75 2d9uA9 LYS 38 HG2 0.04 0.05 0.03 -0.04 1.46 1.54 2d9uA9 LYS 38 HG3 0.05 -0.04 0.07 -0.04 1.46 1.50 2d9uA9 LYS 38 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 2d9uA9 LYS 38 HD3 0.03 0.03 0.01 -0.04 1.68 1.71 2d9uA9 LYS 38 HE2 0.05 -0.02 0.05 -0.04 2.99 3.03 2d9uA9 LYS 38 HE3 0.06 -0.06 0.04 -0.04 2.99 2.99 2d9uA9 HIS 39 H 0.19 -0.10 -0.44 -0.55 8.41 7.52 2d9uA9 HIS 39 HA 0.06 -0.01 0.32 -0.75 4.63 4.25 2d9uA9 HIS 39 HB2 0.28 0.11 0.05 -0.04 3.26 3.66 2d9uA9 HIS 39 HB3 0.03 0.01 -0.05 -0.04 3.20 3.15 2d9uA9 HIS 39 HD2 0.28 -0.16 0.07 -0.04 6.97 7.13 2d9uA9 HIS 39 HE1 0.35 0.01 0.00 -0.04 7.75 8.07 2d9uA9 ASN 40 H 0.21 0.31 -0.32 -0.55 8.53 8.18 2d9uA9 ASN 40 HA 0.30 -0.15 0.38 -0.75 4.76 4.53 2d9uA9 ASN 40 HB2 -0.05 0.02 0.02 -0.04 2.88 2.82 2d9uA9 ASN 40 HB3 -0.25 0.11 0.09 -0.04 2.79 2.70 2d9uA9 ASN 40 HD21 -0.13 -0.04 -0.04 -0.04 7.03 6.77 2d9uA9 ASN 40 HD22 -0.04 -0.12 0.01 -0.04 7.74 7.54 2d9uA9 SER 41 H 0.24 0.18 0.25 -0.55 8.46 8.59 2d9uA9 SER 41 HA 0.20 0.23 0.97 -0.75 4.49 5.14 2d9uA9 SER 41 HB2 0.26 0.13 -0.02 -0.04 3.95 4.28 2d9uA9 SER 41 HB3 0.60 -0.09 0.04 -0.04 3.93 4.45 2d9uA9 TRP 42 H 0.37 0.20 0.11 -0.55 7.97 8.10 2d9uA9 TRP 42 HA 0.01 0.16 0.73 -0.75 4.62 4.77 2d9uA9 TRP 42 HB2 0.00 0.02 0.10 -0.04 3.23 3.31 2d9uA9 TRP 42 HB3 -0.02 -0.04 -0.17 -0.04 3.23 2.95 2d9uA9 TRP 42 HD1 0.02 0.06 -0.06 -0.04 7.22 7.20 2d9uA9 TRP 42 HE1 0.00 0.06 -0.13 -0.04 10.20 10.09 2d9uA9 TRP 42 HE3 -0.08 -0.05 -0.57 -0.04 7.59 6.86 2d9uA9 TRP 42 HZ2 -0.01 0.04 -0.12 -0.04 7.44 7.31 2d9uA9 TRP 42 HZ3 -0.08 -0.05 -0.47 -0.04 7.13 6.49 2d9uA9 TRP 42 HH2 -0.02 0.03 -0.21 -0.04 7.19 6.95 2d9uA9 GLU 43 H 0.09 0.49 0.30 -0.55 8.60 8.93 2d9uA9 GLU 43 HA 0.12 0.23 0.93 -0.75 4.29 4.81 2d9uA9 GLU 43 HB2 0.08 -0.01 0.05 -0.04 2.09 2.16 2d9uA9 GLU 43 HB3 0.08 0.03 0.04 -0.04 1.99 2.11 2d9uA9 GLU 43 HG2 0.18 -0.01 -0.28 -0.04 2.34 2.18 2d9uA9 GLU 43 HG3 0.22 -0.02 -0.07 -0.04 2.34 2.43 2d9uA9 PRO 44 HA 0.04 0.33 0.62 -0.51 4.44 4.92 2d9uA9 PRO 44 HB2 0.04 -0.12 0.06 -0.04 2.28 2.22 2d9uA9 PRO 44 HB3 0.03 0.09 0.08 -0.04 2.02 2.17 2d9uA9 PRO 44 HG2 0.04 -0.07 0.08 -0.04 2.03 2.04 2d9uA9 PRO 44 HG3 0.03 0.11 0.07 -0.04 2.03 2.20 2d9uA9 PRO 44 HD2 0.06 0.10 0.24 -0.04 3.68 4.04 2d9uA9 PRO 44 HD3 0.06 0.23 0.20 -0.04 3.65 4.11 2d9uA9 GLU 45 H 0.06 0.63 0.33 -0.55 8.60 9.09 2d9uA9 GLU 45 HA 0.28 0.06 0.38 -0.75 4.29 4.26 2d9uA9 GLU 45 HB2 0.28 0.02 0.13 -0.04 2.09 2.48 2d9uA9 GLU 45 HB3 0.11 -0.04 0.14 -0.04 1.99 2.16 2d9uA9 GLU 45 HG2 0.10 0.07 -0.13 -0.04 2.34 2.34 2d9uA9 GLU 45 HG3 0.22 -0.01 0.04 -0.04 2.34 2.56 2d9uA9 GLU 46 H 0.06 0.04 -0.28 -0.55 8.60 7.87 2d9uA9 GLU 46 HA 0.04 0.12 0.35 -0.75 4.29 4.04 2d9uA9 GLU 46 HB2 0.02 0.04 0.05 -0.04 2.09 2.16 2d9uA9 GLU 46 HB3 0.03 -0.03 0.08 -0.04 1.99 2.03 2d9uA9 GLU 46 HG2 0.03 -0.15 -0.07 -0.04 2.34 2.12 2d9uA9 GLU 46 HG3 0.02 0.06 -0.27 -0.04 2.34 2.11 2d9uA9 ASN 47 H 0.05 0.37 -0.47 -0.55 8.53 7.93 2d9uA9 ASN 47 HA 0.02 0.08 0.49 -0.75 4.76 4.60 2d9uA9 ASN 47 HB2 0.06 0.20 0.08 -0.04 2.88 3.18 2d9uA9 ASN 47 HB3 0.04 -0.07 -0.02 -0.04 2.79 2.70 2d9uA9 ASN 47 HD21 0.03 -0.03 0.04 -0.04 7.03 7.04 2d9uA9 ASN 47 HD22 0.00 -0.00 0.03 -0.04 7.74 7.73 2d9uA9 ILE 48 H 0.06 0.27 -0.31 -0.55 8.25 7.72 2d9uA9 ILE 48 HA 0.01 -0.07 0.45 -0.75 4.18 3.81 2d9uA9 ILE 48 HB 0.01 0.14 0.19 -0.04 1.89 2.19 2d9uA9 ILE 48 HG12 0.10 0.13 -0.05 -0.04 1.49 1.63 2d9uA9 ILE 48 HG13 0.04 -0.07 -0.03 -0.04 1.21 1.11 2d9uA9 ILE 48 HG23 -0.09 -0.03 -0.12 -0.04 0.93 0.65 2d9uA9 ILE 48 HD13 -0.03 -0.02 -0.10 -0.04 0.88 0.70 2d9uA9 LEU 49 H 0.01 0.15 0.28 -0.55 8.37 8.26 2d9uA9 LEU 49 HA 0.01 0.18 0.57 -0.75 4.35 4.36 2d9uA9 LEU 49 HB2 0.02 -0.09 0.14 -0.04 1.64 1.67 2d9uA9 LEU 49 HB3 0.01 -0.01 0.06 -0.04 1.64 1.66 2d9uA9 LEU 49 HG 0.02 0.25 0.13 -0.04 1.64 1.99 2d9uA9 LEU 49 HD13 0.02 -0.02 0.06 -0.04 0.93 0.94 2d9uA9 LEU 49 HD23 0.01 0.02 -0.06 -0.04 0.89 0.81 2d9uA9 ASP 50 H 0.00 0.03 0.08 -0.55 8.40 7.97 2d9uA9 ASP 50 HA -0.00 0.18 0.60 -0.75 4.63 4.65 2d9uA9 ASP 50 HB2 -0.01 -0.01 0.17 -0.04 2.71 2.82 2d9uA9 ASP 50 HB3 -0.01 -0.09 0.03 -0.04 2.70 2.59 2d9uA9 PRO 51 HA -0.03 0.12 0.41 -0.51 4.44 4.43 2d9uA9 PRO 51 HB2 -0.01 0.01 -0.01 -0.04 2.28 2.22 2d9uA9 PRO 51 HB3 -0.01 0.11 0.11 -0.04 2.02 2.19 2d9uA9 PRO 51 HG2 -0.01 -0.05 0.14 -0.04 2.03 2.08 2d9uA9 PRO 51 HG3 -0.00 0.11 0.12 -0.04 2.03 2.22 2d9uA9 PRO 51 HD2 -0.01 0.04 0.30 -0.04 3.68 3.97 2d9uA9 PRO 51 HD3 -0.00 0.44 0.36 -0.04 3.65 4.40 2d9uA9 ARG 52 H -0.02 0.20 -0.05 -0.55 8.46 8.05 2d9uA9 ARG 52 HA -0.02 0.05 0.32 -0.75 4.34 3.94 2d9uA9 ARG 52 HB2 -0.02 -0.01 0.03 -0.04 1.90 1.86 2d9uA9 ARG 52 HB3 -0.02 0.07 -0.00 -0.04 1.80 1.81 2d9uA9 ARG 52 HG2 -0.01 0.04 0.06 -0.04 1.67 1.71 2d9uA9 ARG 52 HG3 -0.01 -0.05 0.10 -0.04 1.67 1.67 2d9uA9 ARG 52 HD2 -0.00 -0.01 0.05 -0.04 3.22 3.21 2d9uA9 ARG 52 HD3 -0.00 0.04 0.02 -0.04 3.22 3.24 2d9uA9 LEU 53 H -0.05 0.13 -0.61 -0.55 8.37 7.30 2d9uA9 LEU 53 HA -0.06 0.08 0.44 -0.75 4.35 4.05 2d9uA9 LEU 53 HB2 -0.11 0.09 0.07 -0.04 1.64 1.64 2d9uA9 LEU 53 HB3 -0.14 -0.15 0.01 -0.04 1.64 1.32 2d9uA9 LEU 53 HG -0.05 -0.02 -0.01 -0.04 1.64 1.52 2d9uA9 LEU 53 HD13 -0.09 0.02 -0.09 -0.04 0.93 0.73 2d9uA9 LEU 53 HD23 -0.06 0.01 -0.04 -0.04 0.89 0.77 2d9uA9 LEU 54 H -0.10 0.24 -0.03 -0.55 8.37 7.94 2d9uA9 LEU 54 HA -0.22 -0.00 0.37 -0.75 4.35 3.74 2d9uA9 LEU 54 HB2 -0.07 0.11 0.23 -0.04 1.64 1.86 2d9uA9 LEU 54 HB3 -0.07 -0.02 -0.01 -0.04 1.64 1.51 2d9uA9 LEU 54 HG -0.21 -0.01 0.05 -0.04 1.64 1.43 2d9uA9 LEU 54 HD13 -0.03 0.02 -0.00 -0.04 0.93 0.88 2d9uA9 LEU 54 HD23 -0.39 -0.02 0.01 -0.04 0.89 0.45 2d9uA9 LEU 55 H -0.03 0.56 -0.13 -0.55 8.37 8.22 2d9uA9 LEU 55 HA 0.00 -0.01 0.34 -0.75 4.35 3.93 2d9uA9 LEU 55 HB2 -0.01 0.12 0.07 -0.04 1.64 1.78 2d9uA9 LEU 55 HB3 -0.00 -0.01 -0.01 -0.04 1.64 1.57 2d9uA9 LEU 55 HG -0.01 0.12 -0.14 -0.04 1.64 1.57 2d9uA9 LEU 55 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.81 2d9uA9 LEU 55 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 2d9uA9 ALA 56 H -0.01 0.52 -0.17 -0.55 8.40 8.19 2d9uA9 ALA 56 HA 0.01 -0.03 0.36 -0.75 4.34 3.93 2d9uA9 ALA 56 HB3 0.01 0.05 0.15 -0.04 1.41 1.58 2d9uA9 PHE 57 H 0.11 0.42 -0.34 -0.55 8.34 7.98 2d9uA9 PHE 57 HA -0.02 0.08 0.59 -0.75 4.62 4.52 2d9uA9 PHE 57 HB2 -0.11 0.02 0.07 -0.04 3.15 3.09 2d9uA9 PHE 57 HB3 -0.09 0.03 0.10 -0.04 3.06 3.06 2d9uA9 PHE 57 HD2 0.04 0.07 -0.12 -0.04 7.28 7.22 2d9uA9 PHE 57 HE2 0.10 0.16 -0.09 -0.04 7.38 7.52 2d9uA9 PHE 57 HZ 0.10 -0.06 -0.01 -0.04 7.32 7.31 2d9uA9 GLN 58 H 0.09 0.75 0.16 -0.55 8.47 8.92 2d9uA9 GLN 58 HA 0.01 -0.04 0.34 -0.75 4.36 3.91 2d9uA9 GLN 58 HB2 0.02 0.09 0.15 -0.04 2.15 2.36 2d9uA9 GLN 58 HB3 0.02 -0.03 0.00 -0.04 2.02 1.97 2d9uA9 GLN 58 HG2 0.06 -0.04 0.01 -0.04 2.40 2.38 2d9uA9 GLN 58 HG3 0.04 0.21 -0.12 -0.04 2.39 2.48 2d9uA9 GLN 58 HE21 0.04 -0.01 -0.05 -0.04 6.97 6.92 2d9uA9 GLN 58 HE22 0.02 -0.00 -0.05 -0.04 7.69 7.62 2d9uA9 LYS 59 H -0.01 0.60 -0.39 -0.55 8.42 8.07 2d9uA9 LYS 59 HA -0.01 -0.00 0.41 -0.75 4.32 3.96 2d9uA9 LYS 59 HB2 -0.01 -0.00 0.05 -0.04 1.87 1.86 2d9uA9 LYS 59 HB3 -0.03 0.14 0.06 -0.04 1.79 1.92 2d9uA9 LYS 59 HG2 -0.05 -0.00 -0.11 -0.04 1.46 1.26 2d9uA9 LYS 59 HG3 -0.04 -0.04 0.05 -0.04 1.46 1.39 2d9uA9 LYS 59 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 2d9uA9 LYS 59 HD3 -0.03 0.02 -0.02 -0.04 1.68 1.61 2d9uA9 LYS 59 HE2 -0.04 -0.01 -0.00 -0.04 2.99 2.89 2d9uA9 LYS 59 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 2d9uA9 LYS 60 H -0.11 0.35 -0.12 -0.55 8.42 7.99 2d9uA9 LYS 60 HA -0.08 0.01 0.51 -0.75 4.32 3.99 2d9uA9 LYS 60 HB2 -0.40 0.06 0.21 -0.04 1.87 1.70 2d9uA9 LYS 60 HB3 -0.15 -0.07 0.08 -0.04 1.79 1.61 2d9uA9 LYS 60 HG2 -0.05 -0.09 0.09 -0.04 1.46 1.37 2d9uA9 LYS 60 HG3 -0.05 0.34 0.29 -0.04 1.46 2.00 2d9uA9 LYS 60 HD2 0.02 -0.01 0.04 -0.04 1.69 1.70 2d9uA9 LYS 60 HD3 0.02 0.02 0.05 -0.04 1.68 1.73 2d9uA9 LYS 60 HE2 -0.04 -0.03 0.04 -0.04 2.99 2.93 2d9uA9 LYS 60 HE3 -0.02 -0.02 0.03 -0.04 2.99 2.94 2d9uA9 GLU 61 H -0.36 0.74 -0.02 -0.55 8.60 8.42 2d9uA9 GLU 61 HA -0.24 -0.05 0.28 -0.75 4.29 3.53 2d9uA9 GLU 61 HB2 -0.10 0.21 0.09 -0.04 2.09 2.25 2d9uA9 GLU 61 HB3 -0.07 -0.05 -0.05 -0.04 1.99 1.79 2d9uA9 GLU 61 HG2 -0.28 -0.05 -0.04 -0.04 2.34 1.93 2d9uA9 GLU 61 HG3 -0.64 0.13 -0.19 -0.04 2.34 1.60 2d9uA9 HIS 62 H 0.03 0.33 -0.50 -0.55 8.41 7.72 2d9uA9 HIS 62 HA -0.04 -0.04 0.33 -0.75 4.63 4.13 2d9uA9 HIS 62 HB2 -0.04 -0.01 0.13 -0.04 3.26 3.30 2d9uA9 HIS 62 HB3 -0.05 0.12 0.17 -0.04 3.20 3.40 2d9uA9 HIS 62 HD2 -0.02 -0.03 0.02 -0.04 6.97 6.90 2d9uA9 HIS 62 HE1 -0.01 -0.02 -0.05 -0.04 7.75 7.63 2d9uA9 GLU 63 H 0.08 0.23 -0.02 -0.55 8.60 8.35 2d9uA9 GLU 63 HA 0.13 0.04 0.45 -0.75 4.29 4.16 2d9uA9 GLU 63 HB2 -0.02 0.03 0.19 -0.04 2.09 2.25 2d9uA9 GLU 63 HB3 0.00 -0.03 0.01 -0.04 1.99 1.93 2d9uA9 GLU 63 HG2 -0.10 -0.02 0.09 -0.04 2.34 2.27 2d9uA9 GLU 63 HG3 -0.06 -0.04 0.06 -0.04 2.34 2.26 2d9uA9 LYS 64 H -0.03 0.49 -0.05 -0.55 8.42 8.27 2d9uA9 LYS 64 HA -0.01 -0.07 0.29 -0.75 4.32 3.78 2d9uA9 LYS 64 HB2 -0.10 0.04 0.02 -0.04 1.87 1.80 2d9uA9 LYS 64 HB3 -0.03 -0.09 -0.06 -0.04 1.79 1.57 2d9uA9 LYS 64 HG2 -0.06 0.01 -0.03 -0.04 1.46 1.34 2d9uA9 LYS 64 HG3 -0.15 -0.06 -0.12 -0.04 1.46 1.09 2d9uA9 LYS 64 HD2 0.02 -0.03 0.00 -0.04 1.69 1.64 2d9uA9 LYS 64 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 2d9uA9 LYS 64 HE2 0.04 0.01 0.00 -0.04 2.99 3.01 2d9uA9 LYS 64 HE3 0.06 -0.04 0.01 -0.04 2.99 2.98 2d9uA9 GLU 65 H -0.02 0.66 -0.39 -0.55 8.60 8.31 2d9uA9 GLU 65 HA -0.01 -0.20 0.38 -0.75 4.29 3.71 2d9uA9 GLU 65 HB2 -0.04 0.09 0.12 -0.04 2.09 2.22 2d9uA9 GLU 65 HB3 -0.04 0.17 0.06 -0.04 1.99 2.14 2d9uA9 GLU 65 HG2 -0.05 0.06 0.05 -0.04 2.34 2.35 2d9uA9 GLU 65 HG3 -0.02 -0.32 0.11 -0.04 2.34 2.07 2d9uA9 VAL 66 H -0.00 -0.06 0.24 -0.55 8.24 7.88 2d9uA9 VAL 66 HA 0.00 0.28 0.83 -0.75 4.13 4.49 2d9uA9 VAL 66 HB 0.01 0.08 0.10 -0.04 2.12 2.26 2d9uA9 VAL 66 HG13 0.00 -0.05 0.06 -0.04 0.97 0.94 2d9uA9 VAL 66 HG23 0.00 -0.02 0.04 -0.04 0.95 0.93 2d9uA9 GLN 67 H -0.01 -0.06 0.09 -0.55 8.47 7.95 2d9uA9 GLN 67 HA -0.01 0.07 0.59 -0.75 4.36 4.26 2d9uA9 GLN 67 HB2 -0.01 -0.03 0.16 -0.04 2.15 2.22 2d9uA9 GLN 67 HB3 -0.01 0.02 -0.03 -0.04 2.02 1.95 2d9uA9 GLN 67 HG2 -0.01 0.03 0.02 -0.04 2.40 2.40 2d9uA9 GLN 67 HG3 -0.00 -0.04 0.01 -0.04 2.39 2.32 2d9uA9 GLN 67 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.93 2d9uA9 GLN 67 HE22 -0.01 -0.02 -0.00 -0.04 7.69 7.63 2d9uA9 ASN 68 H -0.01 0.22 0.22 -0.55 8.53 8.42 2d9uA9 ASN 68 HA -0.02 0.10 0.77 -0.75 4.76 4.85 2d9uA9 ASN 68 HB2 -0.00 0.03 -0.04 -0.04 2.88 2.83 2d9uA9 ASN 68 HB3 -0.00 0.07 -0.04 -0.04 2.79 2.78 2d9uA9 ASN 68 HD21 0.02 -0.05 -0.04 -0.04 7.03 6.92 2d9uA9 ASN 68 HD22 0.03 0.04 -0.05 -0.04 7.74 7.73 2d9uA9 SER 69 H -0.01 0.11 0.11 -0.55 8.46 8.13 2d9uA9 SER 69 HA -0.01 0.04 0.51 -0.75 4.49 4.28 2d9uA9 SER 69 HB2 -0.01 0.01 0.08 -0.04 3.95 4.00 2d9uA9 SER 69 HB3 -0.01 0.01 0.10 -0.04 3.93 3.99 2d9uA9 GLY 70 H -0.00 0.04 0.16 -0.55 8.43 8.08 2d9uA9 GLY 70 HA2 -0.00 0.14 0.41 -0.51 4.01 4.05 2d9uA9 GLY 70 HA3 -0.00 -0.01 0.30 -0.51 4.01 3.79 2d9uA9 PRO 71 HA 0.00 0.06 0.42 -0.51 4.44 4.42 2d9uA9 PRO 71 HB2 0.00 0.02 0.09 -0.04 2.28 2.36 2d9uA9 PRO 71 HB3 0.00 0.05 0.10 -0.04 2.02 2.13 2d9uA9 PRO 71 HG2 0.00 0.01 0.15 -0.04 2.03 2.15 2d9uA9 PRO 71 HG3 0.00 0.04 0.10 -0.04 2.03 2.13 2d9uA9 PRO 71 HD2 0.00 0.04 0.19 -0.04 3.68 3.87 2d9uA9 PRO 71 HD3 0.00 0.20 0.19 -0.04 3.65 4.00 2d9uA9 SER 72 H 0.00 0.16 0.26 -0.55 8.46 8.34 2d9uA9 SER 72 HA 0.00 0.20 0.89 -0.75 4.49 4.83 2d9uA9 SER 72 HB2 0.00 -0.03 -0.02 -0.04 3.95 3.86 2d9uA9 SER 72 HB3 0.00 0.02 -0.14 -0.04 3.93 3.76 2d9uA9 SER 73 H 0.00 0.06 0.17 -0.55 8.46 8.15 2d9uA9 SER 73 HA 0.00 0.04 0.49 -0.75 4.49 4.27 2d9uA9 SER 73 HB2 0.00 0.04 0.04 -0.04 3.95 4.00 2d9uA9 SER 73 HB3 0.00 -0.01 0.13 -0.04 3.93 4.00 2d9uA9 GLY 74 H 0.00 0.15 0.11 -0.55 8.43 8.14 2d9uA9 GLY 74 HA2 0.00 0.12 0.28 -0.51 4.01 3.91 2d9uA9 GLY 74 HA3 0.00 0.12 0.12 -0.51 4.01 3.75