============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 16 0.840 -4.744 -11.140 -1.918 -99.200 -91.000 TRP 42 1.040 -0.609 -11.535 5.190 -99.200 -91.000 TRP6 42 1.020 -2.570 -11.762 3.919 -99.200 -91.000 TRP 43 1.040 2.816 -3.764 4.425 -99.200 -91.000 TRP6 43 1.020 3.848 -2.534 2.712 -99.200 -91.000 TRP 58 1.040 -4.877 -6.693 8.921 -99.200 -91.000 TRP6 58 1.020 -2.720 -5.990 9.527 -99.200 -91.000 PHE 59 1.000 -2.798 -4.140 1.064 -99.200 -91.000 HIS 63 0.900 -1.253 -10.133 -5.079 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ue9A8 GLY 1 HA2 -0.00 -0.07 0.17 -0.51 4.01 3.60 1ue9A8 GLY 1 HA3 -0.00 -0.03 0.09 -0.51 4.01 3.56 1ue9A8 SER 2 H -0.00 0.12 0.03 -0.55 8.46 8.06 1ue9A8 SER 2 HA -0.01 0.19 0.87 -0.75 4.49 4.79 1ue9A8 SER 2 HB2 -0.01 0.03 0.03 -0.04 3.95 3.95 1ue9A8 SER 2 HB3 -0.01 -0.00 0.03 -0.04 3.93 3.91 1ue9A8 SER 3 H -0.01 0.29 -0.10 -0.55 8.46 8.10 1ue9A8 SER 3 HA -0.01 0.07 0.56 -0.75 4.49 4.36 1ue9A8 SER 3 HB2 -0.01 -0.03 -0.27 -0.04 3.95 3.60 1ue9A8 SER 3 HB3 -0.01 -0.02 0.02 -0.04 3.93 3.88 1ue9A8 GLY 4 H -0.02 0.22 0.06 -0.55 8.43 8.14 1ue9A8 GLY 4 HA2 -0.02 0.01 0.24 -0.51 4.01 3.72 1ue9A8 GLY 4 HA3 -0.02 0.21 0.85 -0.51 4.01 4.54 1ue9A8 SER 5 H -0.02 0.10 0.09 -0.55 8.46 8.09 1ue9A8 SER 5 HA -0.02 -0.04 0.39 -0.75 4.49 4.07 1ue9A8 SER 5 HB2 -0.01 -0.06 0.01 -0.04 3.95 3.85 1ue9A8 SER 5 HB3 -0.01 0.16 -0.02 -0.04 3.93 4.03 1ue9A8 SER 6 H -0.03 0.04 -0.09 -0.55 8.46 7.83 1ue9A8 SER 6 HA -0.02 0.09 0.27 -0.75 4.49 4.08 1ue9A8 SER 6 HB2 -0.02 0.20 -0.57 -0.04 3.95 3.52 1ue9A8 SER 6 HB3 -0.03 -0.08 0.03 -0.04 3.93 3.81 1ue9A8 GLY 7 H -0.03 0.14 0.08 -0.55 8.43 8.08 1ue9A8 GLY 7 HA2 -0.05 0.12 0.53 -0.51 4.01 4.10 1ue9A8 GLY 7 HA3 -0.03 0.02 0.31 -0.51 4.01 3.80 1ue9A8 GLU 8 H -0.08 0.23 0.25 -0.55 8.60 8.46 1ue9A8 GLU 8 HA -0.04 0.09 0.55 -0.75 4.29 4.14 1ue9A8 GLU 8 HB2 -0.15 0.04 0.19 -0.04 2.09 2.12 1ue9A8 GLU 8 HB3 -0.12 -0.05 -0.03 -0.04 1.99 1.75 1ue9A8 GLU 8 HG2 -0.05 0.05 0.02 -0.04 2.34 2.32 1ue9A8 GLU 8 HG3 -0.08 0.08 0.00 -0.04 2.34 2.29 1ue9A8 ILE 9 H -0.00 0.18 0.28 -0.55 8.25 8.16 1ue9A8 ILE 9 HA 0.03 0.31 1.01 -0.75 4.18 4.77 1ue9A8 ILE 9 HB 0.01 -0.03 0.18 -0.04 1.89 2.01 1ue9A8 ILE 9 HG12 -0.00 0.06 -0.13 -0.04 1.49 1.38 1ue9A8 ILE 9 HG13 0.00 -0.01 0.00 -0.04 1.21 1.16 1ue9A8 ILE 9 HG23 0.02 -0.01 -0.06 -0.04 0.93 0.84 1ue9A8 ILE 9 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.75 1ue9A8 ALA 10 H 0.07 0.41 0.32 -0.55 8.40 8.65 1ue9A8 ALA 10 HA 0.11 0.23 0.98 -0.75 4.34 4.90 1ue9A8 ALA 10 HB3 0.26 -0.02 -0.18 -0.04 1.41 1.43 1ue9A8 GLN 11 H 0.06 0.77 0.26 -0.55 8.47 9.02 1ue9A8 GLN 11 HA 0.01 0.23 1.01 -0.75 4.36 4.86 1ue9A8 GLN 11 HB2 0.01 -0.01 0.06 -0.04 2.15 2.17 1ue9A8 GLN 11 HB3 0.02 0.04 0.17 -0.04 2.02 2.21 1ue9A8 GLN 11 HG2 0.00 0.01 -0.19 -0.04 2.40 2.18 1ue9A8 GLN 11 HG3 -0.00 0.05 0.00 -0.04 2.39 2.40 1ue9A8 GLN 11 HE21 -0.00 0.01 0.00 -0.04 6.97 6.94 1ue9A8 GLN 11 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.61 1ue9A8 VAL 12 H -0.02 0.27 0.21 -0.55 8.24 8.14 1ue9A8 VAL 12 HA -0.03 0.05 0.54 -0.75 4.13 3.93 1ue9A8 VAL 12 HB -0.03 -0.10 0.29 -0.04 2.12 2.23 1ue9A8 VAL 12 HG13 -0.01 -0.04 -0.45 -0.04 0.97 0.42 1ue9A8 VAL 12 HG23 -0.12 -0.05 -0.03 -0.04 0.95 0.71 1ue9A8 THR 13 H -0.02 0.63 0.33 -0.55 8.28 8.68 1ue9A8 THR 13 HA -0.01 0.15 0.89 -0.75 4.39 4.66 1ue9A8 THR 13 HB -0.03 -0.03 0.01 -0.04 4.32 4.22 1ue9A8 THR 13 HG23 -0.02 -0.02 -0.22 -0.04 1.22 0.92 1ue9A8 SER 14 H 0.01 0.47 0.22 -0.55 8.46 8.62 1ue9A8 SER 14 HA 0.02 0.17 0.93 -0.75 4.49 4.85 1ue9A8 SER 14 HB2 -0.30 -0.04 0.02 -0.04 3.95 3.59 1ue9A8 SER 14 HB3 -0.07 0.02 0.06 -0.04 3.93 3.90 1ue9A8 ALA 15 H 0.09 0.13 0.11 -0.55 8.40 8.18 1ue9A8 ALA 15 HA 0.08 0.05 0.28 -0.75 4.34 3.99 1ue9A8 ALA 15 HB3 0.04 0.01 0.10 -0.04 1.41 1.52 1ue9A8 TYR 16 H 0.06 0.83 0.29 -0.55 8.29 8.91 1ue9A8 TYR 16 HA -0.17 0.14 0.75 -0.75 4.56 4.53 1ue9A8 TYR 16 HB2 -1.01 0.14 -0.23 -0.04 3.06 1.93 1ue9A8 TYR 16 HB3 -0.28 -0.15 0.18 -0.04 2.98 2.69 1ue9A8 TYR 16 HD2 -0.57 -0.01 -0.07 -0.04 7.15 6.46 1ue9A8 TYR 16 HE2 0.04 -0.04 -0.08 -0.04 6.85 6.73 1ue9A8 VAL 17 H -0.46 0.24 0.04 -0.55 8.24 7.51 1ue9A8 VAL 17 HA -0.08 0.09 1.03 -0.75 4.13 4.42 1ue9A8 VAL 17 HB -0.07 0.02 0.02 -0.04 2.12 2.05 1ue9A8 VAL 17 HG13 -0.13 -0.01 0.05 -0.04 0.97 0.84 1ue9A8 VAL 17 HG23 -0.07 0.02 -0.00 -0.04 0.95 0.86 1ue9A8 ALA 18 H 0.03 0.07 -0.13 -0.55 8.40 7.82 1ue9A8 ALA 18 HA 0.03 0.02 0.18 -0.75 4.34 3.81 1ue9A8 ALA 18 HB3 0.23 -0.01 -0.29 -0.04 1.41 1.29 1ue9A8 SER 19 H 0.11 0.01 0.02 -0.55 8.46 8.05 1ue9A8 SER 19 HA 0.02 0.15 0.47 -0.75 4.49 4.38 1ue9A8 SER 19 HB2 -0.02 -0.04 -0.06 -0.04 3.95 3.78 1ue9A8 SER 19 HB3 0.01 -0.02 0.24 -0.04 3.93 4.11 1ue9A8 GLY 20 H 0.07 0.05 -0.08 -0.55 8.43 7.93 1ue9A8 GLY 20 HA2 0.02 0.27 0.82 -0.51 4.01 4.62 1ue9A8 GLY 20 HA3 0.03 -0.09 0.35 -0.51 4.01 3.79 1ue9A8 SER 21 H 0.02 -0.00 0.10 -0.55 8.46 8.02 1ue9A8 SER 21 HA 0.03 0.30 0.96 -0.75 4.49 5.02 1ue9A8 SER 21 HB2 -0.01 -0.02 -0.05 -0.04 3.95 3.83 1ue9A8 SER 21 HB3 -0.00 -0.02 0.10 -0.04 3.93 3.96 1ue9A8 GLU 22 H 0.01 0.10 0.12 -0.55 8.60 8.29 1ue9A8 GLU 22 HA 0.13 0.33 0.90 -0.75 4.29 4.90 1ue9A8 GLU 22 HB2 0.02 -0.03 0.19 -0.04 2.09 2.22 1ue9A8 GLU 22 HB3 0.29 -0.01 0.25 -0.04 1.99 2.48 1ue9A8 GLU 22 HG2 0.10 0.02 0.03 -0.04 2.34 2.45 1ue9A8 GLU 22 HG3 0.11 0.11 0.02 -0.04 2.34 2.54 1ue9A8 GLN 23 H 0.14 0.29 -0.44 -0.55 8.47 7.92 1ue9A8 GLN 23 HA 0.37 0.38 1.15 -0.75 4.36 5.50 1ue9A8 GLN 23 HB2 0.21 -0.19 -0.00 -0.04 2.15 2.12 1ue9A8 GLN 23 HB3 0.44 0.04 -0.01 -0.04 2.02 2.45 1ue9A8 GLN 23 HG2 0.55 0.10 0.04 -0.04 2.40 3.05 1ue9A8 GLN 23 HG3 0.09 0.10 -0.16 -0.04 2.39 2.38 1ue9A8 GLN 23 HE21 0.32 0.00 -0.05 -0.04 6.97 7.20 1ue9A8 GLN 23 HE22 0.11 0.16 -0.23 -0.04 7.69 7.68 1ue9A8 LEU 24 H 0.42 0.39 -0.16 -0.55 8.37 8.47 1ue9A8 LEU 24 HA 0.18 0.20 0.88 -0.75 4.35 4.86 1ue9A8 LEU 24 HB2 0.18 0.01 -0.36 -0.04 1.64 1.43 1ue9A8 LEU 24 HB3 0.37 -0.01 -0.28 -0.04 1.64 1.68 1ue9A8 LEU 24 HG 0.07 0.20 -0.39 -0.04 1.64 1.48 1ue9A8 LEU 24 HD13 0.07 -0.06 0.01 -0.04 0.93 0.90 1ue9A8 LEU 24 HD23 0.14 -0.05 -0.16 -0.04 0.89 0.78 1ue9A8 SER 25 H 0.12 0.15 0.12 -0.55 8.46 8.30 1ue9A8 SER 25 HA 0.28 -0.04 0.54 -0.75 4.49 4.52 1ue9A8 SER 25 HB2 0.03 0.29 0.38 -0.04 3.95 4.61 1ue9A8 SER 25 HB3 0.06 -0.09 0.19 -0.04 3.93 4.05 1ue9A8 LEU 26 H 0.13 0.57 0.47 -0.55 8.37 9.00 1ue9A8 LEU 26 HA -0.11 0.16 0.92 -0.75 4.35 4.57 1ue9A8 LEU 26 HB2 -0.06 0.05 0.06 -0.04 1.64 1.65 1ue9A8 LEU 26 HB3 -0.18 -0.00 0.02 -0.04 1.64 1.44 1ue9A8 LEU 26 HG -0.20 0.02 -0.20 -0.04 1.64 1.22 1ue9A8 LEU 26 HD13 -0.35 -0.02 -0.14 -0.04 0.93 0.38 1ue9A8 LEU 26 HD23 -0.88 0.00 -0.25 -0.04 0.89 -0.28 1ue9A8 ALA 27 H -0.06 0.22 0.12 -0.55 8.40 8.13 1ue9A8 ALA 27 HA 0.01 0.14 0.78 -0.75 4.34 4.52 1ue9A8 ALA 27 HB3 -0.01 0.02 -0.15 -0.04 1.41 1.22 1ue9A8 PRO 28 HA -0.00 0.09 0.28 -0.51 4.44 4.30 1ue9A8 PRO 28 HB2 0.00 0.08 -0.05 -0.04 2.28 2.27 1ue9A8 PRO 28 HB3 0.01 0.11 -0.29 -0.04 2.02 1.80 1ue9A8 PRO 28 HG2 0.01 0.07 0.07 -0.04 2.03 2.14 1ue9A8 PRO 28 HG3 0.02 -0.05 0.02 -0.04 2.03 1.98 1ue9A8 PRO 28 HD2 0.01 0.13 0.13 -0.04 3.68 3.90 1ue9A8 PRO 28 HD3 0.02 0.04 0.10 -0.04 3.65 3.78 1ue9A8 GLY 29 H -0.01 0.20 0.28 -0.55 8.43 8.35 1ue9A8 GLY 29 HA2 -0.01 0.03 0.32 -0.51 4.01 3.84 1ue9A8 GLY 29 HA3 -0.00 0.17 0.84 -0.51 4.01 4.50 1ue9A8 GLN 30 H -0.02 0.07 0.23 -0.55 8.47 8.20 1ue9A8 GLN 30 HA -0.01 0.27 0.96 -0.75 4.36 4.83 1ue9A8 GLN 30 HB2 -0.04 0.08 0.07 -0.04 2.15 2.23 1ue9A8 GLN 30 HB3 -0.03 -0.09 0.12 -0.04 2.02 1.98 1ue9A8 GLN 30 HG2 -0.01 0.12 -0.14 -0.04 2.40 2.33 1ue9A8 GLN 30 HG3 -0.02 -0.02 -0.38 -0.04 2.39 1.93 1ue9A8 GLN 30 HE21 -0.03 -0.11 -0.03 -0.04 6.97 6.76 1ue9A8 GLN 30 HE22 -0.02 0.04 -0.06 -0.04 7.69 7.61 1ue9A8 LEU 31 H -0.02 0.22 0.17 -0.55 8.37 8.19 1ue9A8 LEU 31 HA -0.01 0.28 1.02 -0.75 4.35 4.89 1ue9A8 LEU 31 HB2 -0.00 0.01 0.07 -0.04 1.64 1.67 1ue9A8 LEU 31 HB3 0.00 0.02 0.05 -0.04 1.64 1.67 1ue9A8 LEU 31 HG -0.00 -0.05 -0.48 -0.04 1.64 1.07 1ue9A8 LEU 31 HD13 0.00 0.01 -0.05 -0.04 0.93 0.84 1ue9A8 LEU 31 HD23 0.00 0.06 -0.00 -0.04 0.89 0.92 1ue9A8 ILE 32 H 0.01 0.41 0.33 -0.55 8.25 8.45 1ue9A8 ILE 32 HA 0.00 0.20 1.02 -0.75 4.18 4.65 1ue9A8 ILE 32 HB -0.05 0.02 -0.05 -0.04 1.89 1.77 1ue9A8 ILE 32 HG12 -0.06 -0.02 -0.29 -0.04 1.49 1.09 1ue9A8 ILE 32 HG13 -0.07 0.03 -0.34 -0.04 1.21 0.79 1ue9A8 ILE 32 HG23 0.18 -0.03 -0.35 -0.04 0.93 0.69 1ue9A8 ILE 32 HD13 -0.36 0.01 -0.16 -0.04 0.88 0.33 1ue9A8 LEU 33 H 0.04 0.56 0.24 -0.55 8.37 8.67 1ue9A8 LEU 33 HA 0.02 0.25 0.96 -0.75 4.35 4.82 1ue9A8 LEU 33 HB2 0.00 0.03 -0.03 -0.04 1.64 1.60 1ue9A8 LEU 33 HB3 -0.00 -0.05 0.17 -0.04 1.64 1.73 1ue9A8 LEU 33 HG -0.03 0.09 -0.23 -0.04 1.64 1.43 1ue9A8 LEU 33 HD13 -0.01 -0.01 -0.14 -0.04 0.93 0.73 1ue9A8 LEU 33 HD23 -0.02 -0.00 -0.05 -0.04 0.89 0.78 1ue9A8 ILE 34 H -0.01 0.84 0.23 -0.55 8.25 8.76 1ue9A8 ILE 34 HA -0.04 -0.06 0.41 -0.75 4.18 3.74 1ue9A8 ILE 34 HB -0.19 -0.02 0.18 -0.04 1.89 1.82 1ue9A8 ILE 34 HG12 0.04 0.21 -0.05 -0.04 1.49 1.65 1ue9A8 ILE 34 HG13 -0.16 -0.05 -0.15 -0.04 1.21 0.81 1ue9A8 ILE 34 HG23 -0.54 -0.00 -0.22 -0.04 0.93 0.13 1ue9A8 ILE 34 HD13 0.38 -0.03 -0.22 -0.04 0.88 0.96 1ue9A8 LEU 35 H -0.15 0.33 0.44 -0.55 8.37 8.45 1ue9A8 LEU 35 HA -0.10 0.11 0.88 -0.75 4.35 4.48 1ue9A8 LEU 35 HB2 -0.16 0.16 0.22 -0.04 1.64 1.82 1ue9A8 LEU 35 HB3 -0.09 -0.06 0.09 -0.04 1.64 1.54 1ue9A8 LEU 35 HG -0.06 0.15 0.12 -0.04 1.64 1.80 1ue9A8 LEU 35 HD13 -0.06 -0.01 -0.17 -0.04 0.93 0.65 1ue9A8 LEU 35 HD23 -0.04 -0.02 -0.07 -0.04 0.89 0.73 1ue9A8 LYS 36 H -0.31 0.71 0.44 -0.55 8.42 8.71 1ue9A8 LYS 36 HA -0.14 0.20 0.93 -0.75 4.32 4.56 1ue9A8 LYS 36 HB2 -0.21 0.01 -0.02 -0.04 1.87 1.61 1ue9A8 LYS 36 HB3 -0.41 -0.06 0.04 -0.04 1.79 1.32 1ue9A8 LYS 36 HG2 0.18 0.05 0.10 -0.04 1.46 1.75 1ue9A8 LYS 36 HG3 -0.00 0.05 0.19 -0.04 1.46 1.66 1ue9A8 LYS 36 HD2 0.05 0.02 0.02 -0.04 1.69 1.74 1ue9A8 LYS 36 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 1ue9A8 LYS 36 HE2 0.18 -0.00 -0.01 -0.04 2.99 3.12 1ue9A8 LYS 36 HE3 0.47 -0.03 -0.01 -0.04 2.99 3.38 1ue9A8 LYS 37 H -0.03 0.25 0.21 -0.55 8.42 8.29 1ue9A8 LYS 37 HA -0.03 0.13 1.02 -0.75 4.32 4.68 1ue9A8 LYS 37 HB2 -0.18 0.03 0.01 -0.04 1.87 1.69 1ue9A8 LYS 37 HB3 -0.21 0.04 0.10 -0.04 1.79 1.69 1ue9A8 LYS 37 HG2 -1.15 0.04 -0.17 -0.04 1.46 0.14 1ue9A8 LYS 37 HG3 -0.52 0.01 -0.36 -0.04 1.46 0.55 1ue9A8 LYS 37 HD2 -0.65 0.03 -0.04 -0.04 1.69 0.99 1ue9A8 LYS 37 HD3 -2.40 -0.02 -0.07 -0.04 1.68 -0.85 1ue9A8 LYS 37 HE2 -0.67 -0.02 -0.07 -0.04 2.99 2.19 1ue9A8 LYS 37 HE3 -0.49 0.02 -0.14 -0.04 2.99 2.34 1ue9A8 ASN 38 H 0.52 0.22 0.22 -0.55 8.53 8.94 1ue9A8 ASN 38 HA 0.24 0.26 0.92 -0.75 4.76 5.42 1ue9A8 ASN 38 HB2 0.54 0.18 -0.05 -0.04 2.88 3.50 1ue9A8 ASN 38 HB3 0.39 -0.31 0.13 -0.04 2.79 2.95 1ue9A8 ASN 38 HD21 0.18 -0.12 0.06 -0.04 7.03 7.11 1ue9A8 ASN 38 HD22 0.00 0.11 0.02 -0.04 7.74 7.83 1ue9A8 THR 39 H 0.13 0.21 0.13 -0.55 8.28 8.20 1ue9A8 THR 39 HA 0.14 0.23 0.77 -0.75 4.39 4.78 1ue9A8 THR 39 HB 0.08 0.02 0.04 -0.04 4.32 4.42 1ue9A8 THR 39 HG23 0.05 0.01 -0.03 -0.04 1.22 1.22 1ue9A8 SER 40 H 0.19 -0.15 -0.34 -0.55 8.46 7.61 1ue9A8 SER 40 HA 0.09 0.33 1.01 -0.75 4.49 5.16 1ue9A8 SER 40 HB2 0.14 -0.04 0.00 -0.04 3.95 4.00 1ue9A8 SER 40 HB3 0.32 -0.10 -0.01 -0.04 3.93 4.10 1ue9A8 GLY 41 H 0.20 -0.06 0.03 -0.55 8.43 8.05 1ue9A8 GLY 41 HA2 -0.19 0.10 0.26 -0.51 4.01 3.67 1ue9A8 GLY 41 HA3 -0.20 0.21 0.73 -0.51 4.01 4.24 1ue9A8 TRP 42 H 0.38 -0.03 0.06 -0.55 7.97 7.84 1ue9A8 TRP 42 HA -0.04 0.23 0.53 -0.75 4.62 4.58 1ue9A8 TRP 42 HB2 0.14 -0.07 0.07 -0.04 3.23 3.32 1ue9A8 TRP 42 HB3 0.40 0.07 -0.12 -0.04 3.23 3.53 1ue9A8 TRP 42 HD1 -0.01 -0.07 -0.10 -0.04 7.22 7.00 1ue9A8 TRP 42 HE1 0.01 0.05 -0.09 -0.04 10.20 10.13 1ue9A8 TRP 42 HE3 0.18 -0.07 -0.75 -0.04 7.59 6.92 1ue9A8 TRP 42 HZ2 0.08 0.03 -0.07 -0.04 7.44 7.44 1ue9A8 TRP 42 HZ3 0.17 0.21 0.08 -0.04 7.13 7.55 1ue9A8 TRP 42 HH2 0.23 -0.02 -0.05 -0.04 7.19 7.31 1ue9A8 TRP 43 H -0.20 0.84 0.44 -0.55 7.97 8.51 1ue9A8 TRP 43 HA -0.14 0.14 1.04 -0.75 4.62 4.90 1ue9A8 TRP 43 HB2 -0.75 0.01 0.07 -0.04 3.23 2.52 1ue9A8 TRP 43 HB3 -0.38 0.02 -0.00 -0.04 3.23 2.82 1ue9A8 TRP 43 HD1 0.05 0.11 -0.33 -0.04 7.22 7.01 1ue9A8 TRP 43 HE1 0.02 0.07 -0.03 -0.04 10.20 10.22 1ue9A8 TRP 43 HE3 0.07 -0.01 -0.12 -0.04 7.59 7.48 1ue9A8 TRP 43 HZ2 0.00 0.03 -0.03 -0.04 7.44 7.40 1ue9A8 TRP 43 HZ3 0.04 -0.03 -0.14 -0.04 7.13 6.96 1ue9A8 TRP 43 HH2 0.01 -0.01 -0.04 -0.04 7.19 7.11 1ue9A8 GLN 44 H -0.59 0.91 0.27 -0.55 8.47 8.52 1ue9A8 GLN 44 HA -0.76 0.45 1.20 -0.75 4.36 4.50 1ue9A8 GLN 44 HB2 -3.78 -0.04 -0.06 -0.04 2.15 -1.77 1ue9A8 GLN 44 HB3 -1.05 -0.11 0.24 -0.04 2.02 1.06 1ue9A8 GLN 44 HG2 -0.51 0.03 -0.15 -0.04 2.40 1.73 1ue9A8 GLN 44 HG3 -1.15 0.02 -0.22 -0.04 2.39 0.99 1ue9A8 GLN 44 HE21 -0.05 0.01 -0.14 -0.04 6.97 6.75 1ue9A8 GLN 44 HE22 0.22 0.00 -0.07 -0.04 7.69 7.81 1ue9A8 GLY 45 H -0.02 0.30 0.19 -0.55 8.43 8.35 1ue9A8 GLY 45 HA2 -0.06 0.11 1.14 -0.51 4.01 4.69 1ue9A8 GLY 45 HA3 0.15 -0.02 0.22 -0.51 4.01 3.85 1ue9A8 GLU 46 H 0.04 0.39 0.34 -0.55 8.60 8.83 1ue9A8 GLU 46 HA 0.04 0.24 1.14 -0.75 4.29 4.95 1ue9A8 GLU 46 HB2 -0.00 -0.03 0.00 -0.04 2.09 2.02 1ue9A8 GLU 46 HB3 0.00 -0.08 0.12 -0.04 1.99 2.00 1ue9A8 GLU 46 HG2 0.01 0.11 0.07 -0.04 2.34 2.49 1ue9A8 GLU 46 HG3 0.01 -0.00 0.03 -0.04 2.34 2.34 1ue9A8 LEU 47 H 0.02 0.25 0.10 -0.55 8.37 8.20 1ue9A8 LEU 47 HA -0.01 0.03 0.57 -0.75 4.35 4.18 1ue9A8 LEU 47 HB2 0.00 -0.04 0.16 -0.04 1.64 1.73 1ue9A8 LEU 47 HB3 -0.00 0.05 0.16 -0.04 1.64 1.81 1ue9A8 LEU 47 HG -0.05 -0.04 0.03 -0.04 1.64 1.54 1ue9A8 LEU 47 HD13 -0.02 0.03 0.03 -0.04 0.93 0.93 1ue9A8 LEU 47 HD23 -0.02 0.04 0.08 -0.04 0.89 0.95 1ue9A8 GLN 48 H -0.01 0.88 0.54 -0.55 8.47 9.34 1ue9A8 GLN 48 HA -0.00 0.13 0.66 -0.75 4.36 4.40 1ue9A8 GLN 48 HB2 -0.00 0.03 0.03 -0.04 2.15 2.17 1ue9A8 GLN 48 HB3 -0.00 -0.03 0.18 -0.04 2.02 2.13 1ue9A8 GLN 48 HG2 0.00 0.03 -0.09 -0.04 2.40 2.30 1ue9A8 GLN 48 HG3 0.00 -0.03 -0.18 -0.04 2.39 2.14 1ue9A8 GLN 48 HE21 0.00 0.13 -0.25 -0.04 6.97 6.81 1ue9A8 GLN 48 HE22 -0.00 -0.02 -0.08 -0.04 7.69 7.54 1ue9A8 ALA 49 H -0.00 0.15 -0.72 -0.55 8.40 7.28 1ue9A8 ALA 49 HA -0.00 0.12 0.90 -0.75 4.34 4.60 1ue9A8 ALA 49 HB3 -0.01 -0.01 0.04 -0.04 1.41 1.39 1ue9A8 ARG 50 H -0.00 0.10 0.05 -0.55 8.46 8.06 1ue9A8 ARG 50 HA 0.00 0.03 0.23 -0.75 4.34 3.85 1ue9A8 ARG 50 HB2 0.00 -0.01 0.08 -0.04 1.90 1.93 1ue9A8 ARG 50 HB3 0.00 0.04 0.02 -0.04 1.80 1.82 1ue9A8 ARG 50 HG2 0.00 0.03 0.04 -0.04 1.67 1.70 1ue9A8 ARG 50 HG3 0.00 -0.01 0.03 -0.04 1.67 1.65 1ue9A8 ARG 50 HD2 0.00 0.00 0.02 -0.04 3.22 3.20 1ue9A8 ARG 50 HD3 0.00 0.01 0.01 -0.04 3.22 3.20 1ue9A8 GLY 51 H 0.00 0.25 0.09 -0.55 8.43 8.22 1ue9A8 GLY 51 HA2 0.00 0.05 0.25 -0.51 4.01 3.80 1ue9A8 GLY 51 HA3 0.00 0.10 0.52 -0.51 4.01 4.13 1ue9A8 LYS 52 H 0.01 0.14 0.12 -0.55 8.42 8.13 1ue9A8 LYS 52 HA 0.01 0.04 0.38 -0.75 4.32 4.00 1ue9A8 LYS 52 HB2 0.01 -0.01 0.17 -0.04 1.87 2.00 1ue9A8 LYS 52 HB3 0.01 -0.00 0.11 -0.04 1.79 1.87 1ue9A8 LYS 52 HG2 0.01 -0.00 0.07 -0.04 1.46 1.50 1ue9A8 LYS 52 HG3 0.01 -0.00 0.03 -0.04 1.46 1.46 1ue9A8 LYS 52 HD2 0.01 -0.00 -0.09 -0.04 1.69 1.57 1ue9A8 LYS 52 HD3 0.01 0.04 -0.34 -0.04 1.68 1.35 1ue9A8 LYS 52 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.92 1ue9A8 LYS 52 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 1ue9A8 LYS 53 H 0.01 0.22 -0.09 -0.55 8.42 8.02 1ue9A8 LYS 53 HA 0.01 0.14 0.45 -0.75 4.32 4.17 1ue9A8 LYS 53 HB2 0.01 -0.07 -0.29 -0.04 1.87 1.48 1ue9A8 LYS 53 HB3 0.02 0.06 -0.05 -0.04 1.79 1.77 1ue9A8 LYS 53 HG2 0.01 -0.09 0.16 -0.04 1.46 1.50 1ue9A8 LYS 53 HG3 0.01 0.31 0.23 -0.04 1.46 1.97 1ue9A8 LYS 53 HD2 0.01 0.00 0.02 -0.04 1.69 1.68 1ue9A8 LYS 53 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.59 1ue9A8 LYS 53 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1ue9A8 LYS 53 HE3 0.01 -0.03 0.05 -0.04 2.99 2.98 1ue9A8 ARG 54 H 0.01 0.13 0.08 -0.55 8.46 8.13 1ue9A8 ARG 54 HA 0.01 0.01 0.32 -0.75 4.34 3.93 1ue9A8 ARG 54 HB2 0.01 -0.02 0.14 -0.04 1.90 1.99 1ue9A8 ARG 54 HB3 0.01 0.06 -0.04 -0.04 1.80 1.79 1ue9A8 ARG 54 HG2 0.01 -0.03 0.07 -0.04 1.67 1.67 1ue9A8 ARG 54 HG3 0.01 0.00 0.05 -0.04 1.67 1.69 1ue9A8 ARG 54 HD2 0.01 0.00 -0.02 -0.04 3.22 3.17 1ue9A8 ARG 54 HD3 0.01 0.06 -0.00 -0.04 3.22 3.24 1ue9A8 GLN 55 H 0.01 0.11 0.25 -0.55 8.47 8.30 1ue9A8 GLN 55 HA 0.03 0.12 0.68 -0.75 4.36 4.44 1ue9A8 GLN 55 HB2 0.01 -0.00 0.27 -0.04 2.15 2.39 1ue9A8 GLN 55 HB3 0.03 -0.06 0.08 -0.04 2.02 2.03 1ue9A8 GLN 55 HG2 0.02 -0.03 0.07 -0.04 2.40 2.42 1ue9A8 GLN 55 HG3 0.03 0.06 0.06 -0.04 2.39 2.49 1ue9A8 GLN 55 HE21 0.02 -0.04 0.04 -0.04 6.97 6.95 1ue9A8 GLN 55 HE22 0.01 -0.16 -0.16 -0.04 7.69 7.34 1ue9A8 LYS 56 H 0.05 0.24 0.15 -0.55 8.42 8.32 1ue9A8 LYS 56 HA 0.05 0.21 0.68 -0.75 4.32 4.51 1ue9A8 LYS 56 HB2 0.02 0.08 -0.40 -0.04 1.87 1.53 1ue9A8 LYS 56 HB3 0.02 -0.02 -0.04 -0.04 1.79 1.71 1ue9A8 LYS 56 HG2 -0.02 0.27 -0.05 -0.04 1.46 1.61 1ue9A8 LYS 56 HG3 -0.02 -0.05 -0.10 -0.04 1.46 1.25 1ue9A8 LYS 56 HD2 -0.01 -0.02 -0.27 -0.04 1.69 1.35 1ue9A8 LYS 56 HD3 -0.11 -0.02 -0.18 -0.04 1.68 1.33 1ue9A8 LYS 56 HE2 -0.02 0.00 -0.09 -0.04 2.99 2.83 1ue9A8 LYS 56 HE3 -0.00 -0.02 -0.09 -0.04 2.99 2.84 1ue9A8 GLY 57 H 0.06 0.46 0.25 -0.55 8.43 8.65 1ue9A8 GLY 57 HA2 0.11 0.11 0.28 -0.51 4.01 4.00 1ue9A8 GLY 57 HA3 0.18 0.01 -0.02 -0.51 4.01 3.66 1ue9A8 TRP 58 H 0.42 0.53 0.17 -0.55 7.97 8.54 1ue9A8 TRP 58 HA 0.12 0.30 0.94 -0.75 4.62 5.22 1ue9A8 TRP 58 HB2 0.02 0.20 0.27 -0.04 3.23 3.67 1ue9A8 TRP 58 HB3 0.21 -0.08 -0.05 -0.04 3.23 3.27 1ue9A8 TRP 58 HD1 0.01 0.06 0.01 -0.04 7.22 7.27 1ue9A8 TRP 58 HE1 0.00 0.02 -0.06 -0.04 10.20 10.12 1ue9A8 TRP 58 HE3 0.21 -0.10 -0.51 -0.04 7.59 7.15 1ue9A8 TRP 58 HZ2 0.01 0.02 -0.06 -0.04 7.44 7.37 1ue9A8 TRP 58 HZ3 0.14 0.12 -0.35 -0.04 7.13 7.00 1ue9A8 TRP 58 HH2 0.03 0.11 -0.15 -0.04 7.19 7.14 1ue9A8 PHE 59 H -0.17 0.70 0.37 -0.55 8.34 8.69 1ue9A8 PHE 59 HA 0.13 0.16 0.94 -0.75 4.62 5.10 1ue9A8 PHE 59 HB2 -0.30 0.07 0.04 -0.04 3.15 2.92 1ue9A8 PHE 59 HB3 0.06 0.02 -0.12 -0.04 3.06 2.97 1ue9A8 PHE 59 HD2 -0.10 0.11 -0.46 -0.04 7.28 6.79 1ue9A8 PHE 59 HE2 0.03 -0.07 -0.22 -0.04 7.38 7.07 1ue9A8 PHE 59 HZ 0.18 -0.04 -0.23 -0.04 7.32 7.20 1ue9A8 PRO 60 HA -0.83 0.12 0.53 -0.51 4.44 3.75 1ue9A8 PRO 60 HB2 -0.35 -0.05 -0.02 -0.04 2.28 1.82 1ue9A8 PRO 60 HB3 -0.91 0.07 0.03 -0.04 2.02 1.16 1ue9A8 PRO 60 HG2 -0.91 0.07 0.04 -0.04 2.03 1.19 1ue9A8 PRO 60 HG3 -0.97 0.08 0.03 -0.04 2.03 1.12 1ue9A8 PRO 60 HD2 -1.10 0.15 0.17 -0.04 3.68 2.87 1ue9A8 PRO 60 HD3 -1.16 0.14 0.20 -0.04 3.65 2.79 1ue9A8 ALA 61 H -0.65 0.62 0.34 -0.55 8.40 8.17 1ue9A8 ALA 61 HA -0.21 0.07 0.42 -0.75 4.34 3.86 1ue9A8 ALA 61 HB3 -1.80 0.02 0.10 -0.04 1.41 -0.32 1ue9A8 SER 62 H -0.35 0.03 -0.25 -0.55 8.46 7.34 1ue9A8 SER 62 HA -0.22 0.16 0.40 -0.75 4.49 4.08 1ue9A8 SER 62 HB2 -0.20 -0.05 -0.01 -0.04 3.95 3.65 1ue9A8 SER 62 HB3 -0.19 0.06 0.06 -0.04 3.93 3.81 1ue9A8 HIS 63 H -0.07 0.26 -0.79 -0.55 8.41 7.26 1ue9A8 HIS 63 HA -0.09 0.16 0.73 -0.75 4.63 4.67 1ue9A8 HIS 63 HB2 -0.23 0.20 0.03 -0.04 3.26 3.22 1ue9A8 HIS 63 HB3 -0.11 0.06 0.06 -0.04 3.20 3.17 1ue9A8 HIS 63 HD2 -0.22 -0.11 -0.14 -0.04 6.97 6.45 1ue9A8 HIS 63 HE1 0.11 0.12 -0.04 -0.04 7.75 7.90 1ue9A8 VAL 64 H -0.08 0.64 -0.26 -0.55 8.24 7.99 1ue9A8 VAL 64 HA -0.02 0.05 0.76 -0.75 4.13 4.17 1ue9A8 VAL 64 HB 0.03 -0.08 -0.40 -0.04 2.12 1.64 1ue9A8 VAL 64 HG13 -0.14 -0.02 -0.39 -0.04 0.97 0.38 1ue9A8 VAL 64 HG23 0.19 -0.02 -0.24 -0.04 0.95 0.84 1ue9A8 LYS 65 H 0.04 0.27 0.03 -0.55 8.42 8.20 1ue9A8 LYS 65 HA 0.03 0.12 0.83 -0.75 4.32 4.55 1ue9A8 LYS 65 HB2 0.02 0.01 0.06 -0.04 1.87 1.92 1ue9A8 LYS 65 HB3 -0.01 0.04 -0.21 -0.04 1.79 1.56 1ue9A8 LYS 65 HG2 0.02 0.13 0.16 -0.04 1.46 1.72 1ue9A8 LYS 65 HG3 0.03 0.03 -0.18 -0.04 1.46 1.30 1ue9A8 LYS 65 HD2 -0.00 -0.00 -0.06 -0.04 1.69 1.58 1ue9A8 LYS 65 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.60 1ue9A8 LYS 65 HE2 0.02 0.07 -0.06 -0.04 2.99 2.97 1ue9A8 LYS 65 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 1ue9A8 LEU 66 H 0.15 0.15 0.13 -0.55 8.37 8.25 1ue9A8 LEU 66 HA 0.17 0.09 0.54 -0.75 4.35 4.38 1ue9A8 LEU 66 HB2 0.18 0.03 0.17 -0.04 1.64 1.99 1ue9A8 LEU 66 HB3 0.10 -0.09 0.05 -0.04 1.64 1.67 1ue9A8 LEU 66 HG 0.60 -0.02 -0.01 -0.04 1.64 2.17 1ue9A8 LEU 66 HD13 0.09 0.01 -0.01 -0.04 0.93 0.98 1ue9A8 LEU 66 HD23 0.05 0.01 -0.06 -0.04 0.89 0.85 1ue9A8 LEU 67 H 0.06 0.51 0.38 -0.55 8.37 8.77 1ue9A8 LEU 67 HA 0.03 0.15 0.68 -0.75 4.35 4.46 1ue9A8 LEU 67 HB2 0.03 0.08 0.14 -0.04 1.64 1.84 1ue9A8 LEU 67 HB3 0.02 -0.01 0.14 -0.04 1.64 1.74 1ue9A8 LEU 67 HG 0.04 -0.08 -0.09 -0.04 1.64 1.47 1ue9A8 LEU 67 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 1ue9A8 LEU 67 HD23 0.03 0.02 -0.12 -0.04 0.89 0.78 1ue9A8 GLY 68 H 0.04 -0.11 -0.50 -0.55 8.43 7.32 1ue9A8 GLY 68 HA2 0.02 -0.03 0.24 -0.51 4.01 3.72 1ue9A8 GLY 68 HA3 0.02 0.13 0.30 -0.51 4.01 3.94 1ue9A8 PRO 69 HA -0.00 -0.00 0.55 -0.51 4.44 4.48 1ue9A8 PRO 69 HB2 -0.00 0.06 0.04 -0.04 2.28 2.33 1ue9A8 PRO 69 HB3 -0.00 0.01 0.07 -0.04 2.02 2.06 1ue9A8 PRO 69 HG2 0.00 0.05 0.13 -0.04 2.03 2.17 1ue9A8 PRO 69 HG3 0.00 0.01 0.09 -0.04 2.03 2.09 1ue9A8 PRO 69 HD2 0.01 0.15 0.19 -0.04 3.68 3.99 1ue9A8 PRO 69 HD3 0.01 0.04 0.19 -0.04 3.65 3.84 1ue9A8 SER 70 H -0.00 0.02 0.19 -0.55 8.46 8.12 1ue9A8 SER 70 HA 0.00 0.18 0.76 -0.75 4.49 4.68 1ue9A8 SER 70 HB2 0.00 0.17 -0.12 -0.04 3.95 3.96 1ue9A8 SER 70 HB3 0.00 -0.05 0.03 -0.04 3.93 3.87 1ue9A8 SER 71 H -0.00 0.07 0.16 -0.55 8.46 8.14 1ue9A8 SER 71 HA -0.00 -0.00 0.38 -0.75 4.49 4.10 1ue9A8 SER 71 HB2 -0.01 0.05 -0.06 -0.04 3.95 3.89 1ue9A8 SER 71 HB3 -0.01 0.04 0.13 -0.04 3.93 4.06 1ue9A8 GLU 72 H -0.00 0.04 0.19 -0.55 8.60 8.29 1ue9A8 GLU 72 HA -0.00 0.07 0.43 -0.75 4.29 4.03 1ue9A8 GLU 72 HB2 -0.00 0.04 -0.00 -0.04 2.09 2.08 1ue9A8 GLU 72 HB3 -0.00 0.01 0.14 -0.04 1.99 2.10 1ue9A8 GLU 72 HG2 -0.01 -0.09 0.15 -0.04 2.34 2.36 1ue9A8 GLU 72 HG3 -0.01 0.02 -0.01 -0.04 2.34 2.31 1ue9A8 ARG 73 H -0.01 0.11 0.21 -0.55 8.46 8.22 1ue9A8 ARG 73 HA -0.01 0.17 0.61 -0.75 4.34 4.36 1ue9A8 ARG 73 HB2 -0.01 -0.07 0.19 -0.04 1.90 1.97 1ue9A8 ARG 73 HB3 -0.01 0.01 0.00 -0.04 1.80 1.77 1ue9A8 ARG 73 HG2 -0.01 0.07 0.04 -0.04 1.67 1.73 1ue9A8 ARG 73 HG3 -0.01 0.13 0.05 -0.04 1.67 1.81 1ue9A8 ARG 73 HD2 -0.01 -0.04 0.02 -0.04 3.22 3.16 1ue9A8 ARG 73 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.16 1ue9A8 ALA 74 H -0.01 0.35 0.21 -0.55 8.40 8.40 1ue9A8 ALA 74 HA -0.01 0.08 0.80 -0.75 4.34 4.46 1ue9A8 ALA 74 HB3 -0.01 0.00 -0.11 -0.04 1.41 1.26 1ue9A8 SER 75 H -0.01 0.08 0.10 -0.55 8.46 8.09 1ue9A8 SER 75 HA -0.01 -0.00 0.34 -0.75 4.49 4.07 1ue9A8 SER 75 HB2 -0.00 -0.06 0.13 -0.04 3.95 3.98 1ue9A8 SER 75 HB3 -0.00 0.12 -0.02 -0.04 3.93 3.99 1ue9A8 GLY 76 H -0.01 0.05 0.12 -0.55 8.43 8.04 1ue9A8 GLY 76 HA2 -0.01 0.16 0.74 -0.51 4.01 4.39 1ue9A8 GLY 76 HA3 -0.01 -0.02 0.35 -0.51 4.01 3.82 1ue9A8 PRO 77 HA -0.00 0.06 0.55 -0.51 4.44 4.54 1ue9A8 PRO 77 HB2 -0.00 0.10 -0.04 -0.04 2.28 2.29 1ue9A8 PRO 77 HB3 -0.00 0.01 0.08 -0.04 2.02 2.07 1ue9A8 PRO 77 HG2 -0.01 0.02 0.07 -0.04 2.03 2.07 1ue9A8 PRO 77 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 1ue9A8 PRO 77 HD2 -0.01 0.05 0.20 -0.04 3.68 3.88 1ue9A8 PRO 77 HD3 -0.01 0.14 0.21 -0.04 3.65 3.95 1ue9A8 SER 78 H -0.00 0.10 0.15 -0.55 8.46 8.16 1ue9A8 SER 78 HA -0.00 0.11 0.49 -0.75 4.49 4.33 1ue9A8 SER 78 HB2 -0.00 -0.00 0.04 -0.04 3.95 3.94 1ue9A8 SER 78 HB3 -0.00 0.07 0.10 -0.04 3.93 4.06 1ue9A8 SER 79 H -0.00 0.13 0.16 -0.55 8.46 8.20 1ue9A8 SER 79 HA -0.00 0.13 0.48 -0.75 4.49 4.35 1ue9A8 SER 79 HB2 -0.00 0.03 0.17 -0.04 3.95 4.11 1ue9A8 SER 79 HB3 -0.00 -0.01 0.06 -0.04 3.93 3.93 1ue9A8 GLY 80 H -0.00 0.14 -0.02 -0.55 8.43 8.00 1ue9A8 GLY 80 HA2 -0.00 0.28 0.62 -0.51 4.01 4.39 1ue9A8 GLY 80 HA3 -0.00 0.04 0.13 -0.51 4.01 3.67