============================================================================= 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 -5.223 -10.907 -1.479 -99.200 -91.000 TRP 42 1.040 -0.770 -11.677 5.224 -99.200 -91.000 TRP6 42 1.020 -2.523 -11.852 3.673 -99.200 -91.000 TRP 43 1.040 2.803 -3.943 4.384 -99.200 -91.000 TRP6 43 1.020 3.844 -2.595 2.768 -99.200 -91.000 TRP 58 1.040 -4.956 -6.640 8.728 -99.200 -91.000 TRP6 58 1.020 -2.793 -6.002 9.383 -99.200 -91.000 PHE 59 1.000 -2.425 -4.014 1.146 -99.200 -91.000 HIS 63 0.900 -1.245 -10.143 -4.873 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ue9A2 GLY 1 HA2 -0.00 -0.10 0.16 -0.51 4.01 3.56 1ue9A2 GLY 1 HA3 -0.00 -0.03 0.16 -0.51 4.01 3.63 1ue9A2 SER 2 H -0.00 0.17 -0.01 -0.55 8.46 8.07 1ue9A2 SER 2 HA -0.01 0.11 0.70 -0.75 4.49 4.54 1ue9A2 SER 2 HB2 -0.01 -0.00 0.00 -0.04 3.95 3.90 1ue9A2 SER 2 HB3 -0.01 0.12 -0.12 -0.04 3.93 3.88 1ue9A2 SER 3 H -0.01 0.15 -0.07 -0.55 8.46 7.98 1ue9A2 SER 3 HA -0.01 0.12 0.47 -0.75 4.49 4.32 1ue9A2 SER 3 HB2 -0.01 0.18 0.09 -0.04 3.95 4.18 1ue9A2 SER 3 HB3 -0.01 -0.13 -0.14 -0.04 3.93 3.62 1ue9A2 GLY 4 H -0.01 0.07 -0.02 -0.55 8.43 7.92 1ue9A2 GLY 4 HA2 -0.02 0.25 0.80 -0.51 4.01 4.53 1ue9A2 GLY 4 HA3 -0.01 0.00 0.29 -0.51 4.01 3.78 1ue9A2 SER 5 H -0.01 0.13 0.06 -0.55 8.46 8.09 1ue9A2 SER 5 HA -0.01 0.01 0.41 -0.75 4.49 4.14 1ue9A2 SER 5 HB2 -0.01 -0.04 -0.45 -0.04 3.95 3.41 1ue9A2 SER 5 HB3 -0.01 0.12 0.19 -0.04 3.93 4.19 1ue9A2 SER 6 H -0.01 0.87 0.22 -0.55 8.46 8.99 1ue9A2 SER 6 HA -0.01 -0.03 0.37 -0.75 4.49 4.07 1ue9A2 SER 6 HB2 -0.01 -0.05 0.10 -0.04 3.95 3.94 1ue9A2 SER 6 HB3 -0.01 0.13 -0.12 -0.04 3.93 3.89 1ue9A2 GLY 7 H -0.02 0.05 0.08 -0.55 8.43 8.00 1ue9A2 GLY 7 HA2 -0.04 0.07 0.37 -0.51 4.01 3.90 1ue9A2 GLY 7 HA3 -0.03 0.05 0.30 -0.51 4.01 3.82 1ue9A2 GLU 8 H -0.06 0.18 0.20 -0.55 8.60 8.38 1ue9A2 GLU 8 HA -0.02 0.13 0.59 -0.75 4.29 4.24 1ue9A2 GLU 8 HB2 -0.11 0.02 0.20 -0.04 2.09 2.15 1ue9A2 GLU 8 HB3 -0.08 -0.05 0.02 -0.04 1.99 1.84 1ue9A2 GLU 8 HG2 -0.03 0.04 0.09 -0.04 2.34 2.40 1ue9A2 GLU 8 HG3 -0.07 0.03 0.05 -0.04 2.34 2.32 1ue9A2 ILE 9 H 0.01 0.18 0.26 -0.55 8.25 8.16 1ue9A2 ILE 9 HA 0.04 0.30 0.91 -0.75 4.18 4.68 1ue9A2 ILE 9 HB 0.02 0.01 0.13 -0.04 1.89 2.00 1ue9A2 ILE 9 HG12 0.01 0.15 -0.16 -0.04 1.49 1.45 1ue9A2 ILE 9 HG13 0.01 0.00 -0.04 -0.04 1.21 1.14 1ue9A2 ILE 9 HG23 0.02 -0.04 -0.05 -0.04 0.93 0.82 1ue9A2 ILE 9 HD13 0.02 -0.03 -0.21 -0.04 0.88 0.62 1ue9A2 ALA 10 H 0.07 0.39 0.36 -0.55 8.40 8.67 1ue9A2 ALA 10 HA 0.11 0.21 0.90 -0.75 4.34 4.80 1ue9A2 ALA 10 HB3 0.24 -0.01 -0.17 -0.04 1.41 1.43 1ue9A2 GLN 11 H 0.05 0.69 0.24 -0.55 8.47 8.91 1ue9A2 GLN 11 HA 0.00 0.25 1.05 -0.75 4.36 4.91 1ue9A2 GLN 11 HB2 0.01 -0.01 0.06 -0.04 2.15 2.16 1ue9A2 GLN 11 HB3 0.01 0.05 0.17 -0.04 2.02 2.21 1ue9A2 GLN 11 HG2 -0.00 0.03 -0.22 -0.04 2.40 2.17 1ue9A2 GLN 11 HG3 -0.00 0.03 0.01 -0.04 2.39 2.39 1ue9A2 GLN 11 HE21 -0.00 -0.00 -0.00 -0.04 6.97 6.92 1ue9A2 GLN 11 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.61 1ue9A2 VAL 12 H -0.03 0.28 0.20 -0.55 8.24 8.13 1ue9A2 VAL 12 HA -0.05 0.04 0.46 -0.75 4.13 3.82 1ue9A2 VAL 12 HB -0.03 -0.14 0.27 -0.04 2.12 2.17 1ue9A2 VAL 12 HG13 -0.00 -0.03 -0.53 -0.04 0.97 0.37 1ue9A2 VAL 12 HG23 -0.11 -0.04 -0.06 -0.04 0.95 0.70 1ue9A2 THR 13 H -0.03 1.07 0.51 -0.55 8.28 9.27 1ue9A2 THR 13 HA -0.03 0.13 0.87 -0.75 4.39 4.61 1ue9A2 THR 13 HB -0.05 -0.05 0.04 -0.04 4.32 4.21 1ue9A2 THR 13 HG23 -0.03 0.01 -0.21 -0.04 1.22 0.95 1ue9A2 SER 14 H 0.00 0.35 0.15 -0.55 8.46 8.41 1ue9A2 SER 14 HA -0.01 0.06 0.61 -0.75 4.49 4.39 1ue9A2 SER 14 HB2 -0.45 -0.03 0.00 -0.04 3.95 3.43 1ue9A2 SER 14 HB3 -0.15 -0.01 0.10 -0.04 3.93 3.84 1ue9A2 ALA 15 H 0.07 0.11 0.09 -0.55 8.40 8.12 1ue9A2 ALA 15 HA 0.10 0.08 0.29 -0.75 4.34 4.05 1ue9A2 ALA 15 HB3 0.05 0.01 0.12 -0.04 1.41 1.55 1ue9A2 TYR 16 H 0.10 0.82 0.42 -0.55 8.29 9.08 1ue9A2 TYR 16 HA -0.10 0.17 0.81 -0.75 4.56 4.68 1ue9A2 TYR 16 HB2 -1.02 0.13 -0.09 -0.04 3.06 2.04 1ue9A2 TYR 16 HB3 -0.21 -0.19 0.18 -0.04 2.98 2.72 1ue9A2 TYR 16 HD2 -0.19 0.04 0.07 -0.04 7.15 7.03 1ue9A2 TYR 16 HE2 0.19 0.02 -0.06 -0.04 6.85 6.96 1ue9A2 VAL 17 H -0.72 0.21 0.07 -0.55 8.24 7.26 1ue9A2 VAL 17 HA -0.32 0.13 1.00 -0.75 4.13 4.18 1ue9A2 VAL 17 HB -0.19 -0.02 0.15 -0.04 2.12 2.02 1ue9A2 VAL 17 HG13 -0.11 0.06 -0.03 -0.04 0.97 0.85 1ue9A2 VAL 17 HG23 -0.08 0.02 -0.27 -0.04 0.95 0.57 1ue9A2 ALA 18 H -0.34 0.07 -0.07 -0.55 8.40 7.52 1ue9A2 ALA 18 HA -0.05 -0.03 0.22 -0.75 4.34 3.73 1ue9A2 ALA 18 HB3 0.11 0.01 -0.32 -0.04 1.41 1.18 1ue9A2 SER 19 H 0.13 -0.11 0.15 -0.55 8.46 8.08 1ue9A2 SER 19 HA -0.00 0.30 0.98 -0.75 4.49 5.01 1ue9A2 SER 19 HB2 0.04 -0.15 0.15 -0.04 3.95 3.95 1ue9A2 SER 19 HB3 0.03 0.03 0.05 -0.04 3.93 3.99 1ue9A2 GLY 20 H 0.02 -0.10 0.13 -0.55 8.43 7.94 1ue9A2 GLY 20 HA2 -0.00 0.24 0.62 -0.51 4.01 4.36 1ue9A2 GLY 20 HA3 -0.02 -0.08 0.41 -0.51 4.01 3.80 1ue9A2 SER 21 H 0.01 0.07 0.20 -0.55 8.46 8.19 1ue9A2 SER 21 HA 0.04 0.28 0.74 -0.75 4.49 4.80 1ue9A2 SER 21 HB2 0.02 -0.07 0.16 -0.04 3.95 4.01 1ue9A2 SER 21 HB3 0.03 0.06 -0.01 -0.04 3.93 3.98 1ue9A2 GLU 22 H 0.04 -0.07 0.13 -0.55 8.60 8.16 1ue9A2 GLU 22 HA 0.15 0.21 0.50 -0.75 4.29 4.39 1ue9A2 GLU 22 HB2 0.32 0.02 0.05 -0.04 2.09 2.44 1ue9A2 GLU 22 HB3 0.09 0.04 0.12 -0.04 1.99 2.19 1ue9A2 GLU 22 HG2 -0.00 -0.23 0.12 -0.04 2.34 2.18 1ue9A2 GLU 22 HG3 -0.09 0.01 -0.06 -0.04 2.34 2.16 1ue9A2 GLN 23 H 0.10 -0.14 -0.39 -0.55 8.47 7.49 1ue9A2 GLN 23 HA 0.35 0.08 0.55 -0.75 4.36 4.58 1ue9A2 GLN 23 HB2 0.14 -0.04 -0.03 -0.04 2.15 2.18 1ue9A2 GLN 23 HB3 0.38 0.06 0.03 -0.04 2.02 2.45 1ue9A2 GLN 23 HG2 0.26 0.04 0.05 -0.04 2.40 2.72 1ue9A2 GLN 23 HG3 0.02 0.07 -0.00 -0.04 2.39 2.43 1ue9A2 GLN 23 HE21 -0.53 0.10 0.01 -0.04 6.97 6.51 1ue9A2 GLN 23 HE22 -0.26 0.06 0.04 -0.04 7.69 7.49 1ue9A2 LEU 24 H 0.50 0.82 0.22 -0.55 8.37 9.36 1ue9A2 LEU 24 HA 0.19 0.20 0.80 -0.75 4.35 4.79 1ue9A2 LEU 24 HB2 0.21 0.05 -0.37 -0.04 1.64 1.48 1ue9A2 LEU 24 HB3 0.42 -0.01 -0.41 -0.04 1.64 1.59 1ue9A2 LEU 24 HG 0.16 0.05 -0.51 -0.04 1.64 1.30 1ue9A2 LEU 24 HD13 0.09 -0.05 -0.06 -0.04 0.93 0.86 1ue9A2 LEU 24 HD23 0.19 -0.06 -0.22 -0.04 0.89 0.76 1ue9A2 SER 25 H 0.11 0.19 0.06 -0.55 8.46 8.27 1ue9A2 SER 25 HA 0.12 -0.05 0.44 -0.75 4.49 4.26 1ue9A2 SER 25 HB2 -0.03 0.23 0.13 -0.04 3.95 4.24 1ue9A2 SER 25 HB3 -0.00 -0.04 0.12 -0.04 3.93 3.97 1ue9A2 LEU 26 H 0.23 0.12 0.19 -0.55 8.37 8.36 1ue9A2 LEU 26 HA -0.04 0.15 0.81 -0.75 4.35 4.51 1ue9A2 LEU 26 HB2 0.03 0.06 0.04 -0.04 1.64 1.73 1ue9A2 LEU 26 HB3 -0.13 0.00 -0.06 -0.04 1.64 1.41 1ue9A2 LEU 26 HG 0.13 0.05 -0.06 -0.04 1.64 1.72 1ue9A2 LEU 26 HD13 -0.31 -0.02 -0.10 -0.04 0.93 0.45 1ue9A2 LEU 26 HD23 -0.77 0.01 -0.32 -0.04 0.89 -0.23 1ue9A2 ALA 27 H -0.03 0.19 0.10 -0.55 8.40 8.11 1ue9A2 ALA 27 HA 0.02 0.20 0.91 -0.75 4.34 4.72 1ue9A2 ALA 27 HB3 0.00 0.02 -0.12 -0.04 1.41 1.27 1ue9A2 PRO 28 HA -0.00 0.07 0.35 -0.51 4.44 4.35 1ue9A2 PRO 28 HB2 0.00 0.09 -0.04 -0.04 2.28 2.29 1ue9A2 PRO 28 HB3 0.01 0.03 -0.18 -0.04 2.02 1.84 1ue9A2 PRO 28 HG2 0.01 0.07 0.09 -0.04 2.03 2.16 1ue9A2 PRO 28 HG3 0.02 -0.05 0.06 -0.04 2.03 2.03 1ue9A2 PRO 28 HD2 0.01 0.14 0.15 -0.04 3.68 3.94 1ue9A2 PRO 28 HD3 0.03 0.09 0.19 -0.04 3.65 3.92 1ue9A2 GLY 29 H -0.01 0.17 0.27 -0.55 8.43 8.32 1ue9A2 GLY 29 HA2 -0.01 0.04 0.32 -0.51 4.01 3.85 1ue9A2 GLY 29 HA3 -0.00 0.17 0.83 -0.51 4.01 4.50 1ue9A2 GLN 30 H -0.01 0.06 0.23 -0.55 8.47 8.20 1ue9A2 GLN 30 HA -0.01 0.26 0.95 -0.75 4.36 4.81 1ue9A2 GLN 30 HB2 -0.02 0.09 0.05 -0.04 2.15 2.22 1ue9A2 GLN 30 HB3 -0.02 -0.08 0.13 -0.04 2.02 2.01 1ue9A2 GLN 30 HG2 -0.01 0.11 -0.10 -0.04 2.40 2.37 1ue9A2 GLN 30 HG3 -0.01 -0.01 -0.44 -0.04 2.39 1.89 1ue9A2 GLN 30 HE21 0.00 0.03 -0.08 -0.04 6.97 6.88 1ue9A2 GLN 30 HE22 -0.00 0.02 -0.04 -0.04 7.69 7.63 1ue9A2 LEU 31 H -0.01 0.21 0.18 -0.55 8.37 8.19 1ue9A2 LEU 31 HA -0.01 0.34 1.02 -0.75 4.35 4.95 1ue9A2 LEU 31 HB2 0.00 0.00 0.03 -0.04 1.64 1.63 1ue9A2 LEU 31 HB3 0.01 0.01 0.04 -0.04 1.64 1.66 1ue9A2 LEU 31 HG -0.00 -0.07 -0.51 -0.04 1.64 1.02 1ue9A2 LEU 31 HD13 0.00 0.01 -0.06 -0.04 0.93 0.84 1ue9A2 LEU 31 HD23 0.01 0.06 0.00 -0.04 0.89 0.91 1ue9A2 ILE 32 H 0.01 0.40 0.33 -0.55 8.25 8.45 1ue9A2 ILE 32 HA 0.02 0.23 0.95 -0.75 4.18 4.62 1ue9A2 ILE 32 HB -0.07 -0.00 -0.10 -0.04 1.89 1.67 1ue9A2 ILE 32 HG12 -0.00 0.00 -0.34 -0.04 1.49 1.11 1ue9A2 ILE 32 HG13 -0.04 0.10 -0.37 -0.04 1.21 0.86 1ue9A2 ILE 32 HG23 0.23 -0.00 -0.39 -0.04 0.93 0.73 1ue9A2 ILE 32 HD13 -0.26 0.00 -0.22 -0.04 0.88 0.37 1ue9A2 LEU 33 H 0.05 0.69 0.27 -0.55 8.37 8.83 1ue9A2 LEU 33 HA 0.03 0.25 0.82 -0.75 4.35 4.70 1ue9A2 LEU 33 HB2 0.01 0.01 -0.01 -0.04 1.64 1.61 1ue9A2 LEU 33 HB3 0.01 -0.04 0.17 -0.04 1.64 1.74 1ue9A2 LEU 33 HG -0.02 0.14 -0.24 -0.04 1.64 1.47 1ue9A2 LEU 33 HD13 -0.01 -0.04 -0.23 -0.04 0.93 0.61 1ue9A2 LEU 33 HD23 -0.02 -0.00 -0.04 -0.04 0.89 0.79 1ue9A2 ILE 34 H 0.02 1.01 0.29 -0.55 8.25 9.02 1ue9A2 ILE 34 HA -0.01 -0.06 0.40 -0.75 4.18 3.75 1ue9A2 ILE 34 HB -0.15 -0.02 0.15 -0.04 1.89 1.83 1ue9A2 ILE 34 HG12 0.11 0.21 -0.06 -0.04 1.49 1.71 1ue9A2 ILE 34 HG13 -0.05 -0.04 -0.15 -0.04 1.21 0.94 1ue9A2 ILE 34 HG23 -0.51 -0.01 -0.19 -0.04 0.93 0.17 1ue9A2 ILE 34 HD13 0.51 -0.03 -0.23 -0.04 0.88 1.08 1ue9A2 LEU 35 H -0.18 0.48 0.46 -0.55 8.37 8.58 1ue9A2 LEU 35 HA -0.11 0.13 0.97 -0.75 4.35 4.59 1ue9A2 LEU 35 HB2 -0.19 0.08 0.12 -0.04 1.64 1.62 1ue9A2 LEU 35 HB3 -0.10 -0.06 0.10 -0.04 1.64 1.54 1ue9A2 LEU 35 HG -0.07 0.12 -0.00 -0.04 1.64 1.65 1ue9A2 LEU 35 HD13 -0.09 -0.00 -0.27 -0.04 0.93 0.52 1ue9A2 LEU 35 HD23 -0.04 -0.02 -0.05 -0.04 0.89 0.73 1ue9A2 LYS 36 H -0.33 0.39 0.40 -0.55 8.42 8.32 1ue9A2 LYS 36 HA -0.17 0.19 0.74 -0.75 4.32 4.33 1ue9A2 LYS 36 HB2 -0.22 0.05 -0.19 -0.04 1.87 1.47 1ue9A2 LYS 36 HB3 -0.46 -0.10 0.00 -0.04 1.79 1.19 1ue9A2 LYS 36 HG2 0.18 -0.02 -0.01 -0.04 1.46 1.56 1ue9A2 LYS 36 HG3 -0.01 0.07 0.18 -0.04 1.46 1.65 1ue9A2 LYS 36 HD2 0.06 0.02 0.02 -0.04 1.69 1.75 1ue9A2 LYS 36 HD3 0.02 0.02 -0.04 -0.04 1.68 1.64 1ue9A2 LYS 36 HE2 0.35 -0.01 -0.04 -0.04 2.99 3.24 1ue9A2 LYS 36 HE3 0.51 -0.04 -0.06 -0.04 2.99 3.36 1ue9A2 LYS 37 H -0.08 0.30 0.16 -0.55 8.42 8.24 1ue9A2 LYS 37 HA -0.11 0.08 1.06 -0.75 4.32 4.60 1ue9A2 LYS 37 HB2 -0.29 0.02 0.06 -0.04 1.87 1.62 1ue9A2 LYS 37 HB3 -0.44 0.09 0.01 -0.04 1.79 1.41 1ue9A2 LYS 37 HG2 -1.45 0.04 -0.16 -0.04 1.46 -0.15 1ue9A2 LYS 37 HG3 -0.66 -0.03 -0.37 -0.04 1.46 0.36 1ue9A2 LYS 37 HD2 -1.03 0.04 -0.06 -0.04 1.69 0.60 1ue9A2 LYS 37 HD3 -3.54 -0.02 -0.08 -0.04 1.68 -1.99 1ue9A2 LYS 37 HE2 -0.73 0.01 -0.06 -0.04 2.99 2.17 1ue9A2 LYS 37 HE3 -0.63 -0.02 -0.13 -0.04 2.99 2.18 1ue9A2 ASN 38 H 0.64 0.51 0.27 -0.55 8.53 9.41 1ue9A2 ASN 38 HA 0.26 0.20 0.70 -0.75 4.76 5.16 1ue9A2 ASN 38 HB2 0.44 0.13 0.15 -0.04 2.88 3.56 1ue9A2 ASN 38 HB3 0.38 -0.33 0.20 -0.04 2.79 3.01 1ue9A2 ASN 38 HD21 0.08 -0.04 0.06 -0.04 7.03 7.09 1ue9A2 ASN 38 HD22 -0.04 0.10 0.03 -0.04 7.74 7.79 1ue9A2 THR 39 H 0.12 0.18 0.16 -0.55 8.28 8.19 1ue9A2 THR 39 HA 0.14 0.25 0.71 -0.75 4.39 4.73 1ue9A2 THR 39 HB 0.08 0.05 0.06 -0.04 4.32 4.47 1ue9A2 THR 39 HG23 0.05 0.00 -0.00 -0.04 1.22 1.23 1ue9A2 SER 40 H 0.18 -0.16 -0.30 -0.55 8.46 7.64 1ue9A2 SER 40 HA 0.08 0.32 0.96 -0.75 4.49 5.11 1ue9A2 SER 40 HB2 0.15 -0.07 0.05 -0.04 3.95 4.04 1ue9A2 SER 40 HB3 0.31 -0.06 -0.05 -0.04 3.93 4.10 1ue9A2 GLY 41 H 0.19 -0.07 -0.02 -0.55 8.43 7.98 1ue9A2 GLY 41 HA2 -0.14 0.11 0.24 -0.51 4.01 3.72 1ue9A2 GLY 41 HA3 -0.22 0.22 0.76 -0.51 4.01 4.26 1ue9A2 TRP 42 H 0.33 -0.05 0.07 -0.55 7.97 7.78 1ue9A2 TRP 42 HA 0.01 0.23 0.52 -0.75 4.62 4.62 1ue9A2 TRP 42 HB2 0.07 -0.08 0.09 -0.04 3.23 3.27 1ue9A2 TRP 42 HB3 0.32 0.04 -0.08 -0.04 3.23 3.47 1ue9A2 TRP 42 HD1 -0.03 -0.06 -0.08 -0.04 7.22 7.00 1ue9A2 TRP 42 HE1 -0.02 0.06 -0.08 -0.04 10.20 10.12 1ue9A2 TRP 42 HE3 0.14 -0.02 -0.41 -0.04 7.59 7.26 1ue9A2 TRP 42 HZ2 0.04 0.05 -0.05 -0.04 7.44 7.43 1ue9A2 TRP 42 HZ3 0.11 0.09 -0.07 -0.04 7.13 7.22 1ue9A2 TRP 42 HH2 0.20 0.03 -0.03 -0.04 7.19 7.35 1ue9A2 TRP 43 H -0.09 1.12 0.52 -0.55 7.97 8.97 1ue9A2 TRP 43 HA -0.10 0.11 1.11 -0.75 4.62 4.98 1ue9A2 TRP 43 HB2 -0.94 0.03 0.06 -0.04 3.23 2.34 1ue9A2 TRP 43 HB3 -0.46 0.03 0.01 -0.04 3.23 2.76 1ue9A2 TRP 43 HD1 0.06 -0.04 -0.42 -0.04 7.22 6.78 1ue9A2 TRP 43 HE1 0.02 0.09 -0.08 -0.04 10.20 10.19 1ue9A2 TRP 43 HE3 0.16 -0.01 -0.13 -0.04 7.59 7.57 1ue9A2 TRP 43 HZ2 0.01 0.03 -0.04 -0.04 7.44 7.40 1ue9A2 TRP 43 HZ3 0.08 -0.02 -0.13 -0.04 7.13 7.01 1ue9A2 TRP 43 HH2 0.02 0.01 -0.03 -0.04 7.19 7.15 1ue9A2 GLN 44 H -0.59 0.92 0.33 -0.55 8.47 8.59 1ue9A2 GLN 44 HA -0.77 0.46 1.21 -0.75 4.36 4.51 1ue9A2 GLN 44 HB2 -3.91 -0.08 -0.07 -0.04 2.15 -1.96 1ue9A2 GLN 44 HB3 -1.09 -0.10 0.20 -0.04 2.02 1.00 1ue9A2 GLN 44 HG2 -0.57 0.08 -0.17 -0.04 2.40 1.70 1ue9A2 GLN 44 HG3 -1.36 -0.00 -0.26 -0.04 2.39 0.72 1ue9A2 GLN 44 HE21 0.02 0.02 -0.07 -0.04 6.97 6.90 1ue9A2 GLN 44 HE22 -0.53 -0.07 -0.05 -0.04 7.69 7.00 1ue9A2 GLY 45 H -0.03 0.38 0.21 -0.55 8.43 8.44 1ue9A2 GLY 45 HA2 -0.05 0.18 1.08 -0.51 4.01 4.71 1ue9A2 GLY 45 HA3 0.19 -0.04 0.13 -0.51 4.01 3.77 1ue9A2 GLU 46 H 0.05 0.39 0.32 -0.55 8.60 8.81 1ue9A2 GLU 46 HA 0.05 0.23 1.26 -0.75 4.29 5.07 1ue9A2 GLU 46 HB2 -0.00 -0.04 -0.01 -0.04 2.09 2.00 1ue9A2 GLU 46 HB3 0.01 -0.09 0.11 -0.04 1.99 1.98 1ue9A2 GLU 46 HG2 0.02 0.18 -0.17 -0.04 2.34 2.33 1ue9A2 GLU 46 HG3 0.01 0.04 -0.19 -0.04 2.34 2.17 1ue9A2 LEU 47 H 0.04 0.52 0.17 -0.55 8.37 8.55 1ue9A2 LEU 47 HA 0.01 0.05 0.64 -0.75 4.35 4.30 1ue9A2 LEU 47 HB2 0.03 -0.02 0.19 -0.04 1.64 1.80 1ue9A2 LEU 47 HB3 0.01 -0.01 0.23 -0.04 1.64 1.83 1ue9A2 LEU 47 HG -0.02 -0.02 0.02 -0.04 1.64 1.58 1ue9A2 LEU 47 HD13 0.01 0.02 0.03 -0.04 0.93 0.94 1ue9A2 LEU 47 HD23 -0.00 -0.05 0.03 -0.04 0.89 0.83 1ue9A2 GLN 48 H 0.01 0.75 0.46 -0.55 8.47 9.13 1ue9A2 GLN 48 HA 0.01 0.16 0.68 -0.75 4.36 4.45 1ue9A2 GLN 48 HB2 0.01 -0.03 -0.01 -0.04 2.15 2.08 1ue9A2 GLN 48 HB3 0.00 -0.02 0.17 -0.04 2.02 2.14 1ue9A2 GLN 48 HG2 0.01 0.11 -0.06 -0.04 2.40 2.43 1ue9A2 GLN 48 HG3 0.01 -0.05 -0.12 -0.04 2.39 2.19 1ue9A2 GLN 48 HE21 0.01 0.04 -0.14 -0.04 6.97 6.84 1ue9A2 GLN 48 HE22 0.00 -0.02 -0.05 -0.04 7.69 7.58 1ue9A2 ALA 49 H 0.01 0.12 -0.61 -0.55 8.40 7.37 1ue9A2 ALA 49 HA 0.00 0.19 0.95 -0.75 4.34 4.73 1ue9A2 ALA 49 HB3 0.00 -0.01 0.02 -0.04 1.41 1.37 1ue9A2 ARG 50 H 0.00 0.14 0.13 -0.55 8.46 8.18 1ue9A2 ARG 50 HA 0.00 0.13 0.60 -0.75 4.34 4.33 1ue9A2 ARG 50 HB2 0.00 -0.02 -0.00 -0.04 1.90 1.84 1ue9A2 ARG 50 HB3 0.00 0.03 0.04 -0.04 1.80 1.83 1ue9A2 ARG 50 HG2 0.00 -0.02 0.17 -0.04 1.67 1.77 1ue9A2 ARG 50 HG3 0.00 0.00 -0.10 -0.04 1.67 1.54 1ue9A2 ARG 50 HD2 0.00 0.00 -0.00 -0.04 3.22 3.18 1ue9A2 ARG 50 HD3 0.00 0.02 0.03 -0.04 3.22 3.23 1ue9A2 GLY 51 H 0.01 0.14 -0.07 -0.55 8.43 7.96 1ue9A2 GLY 51 HA2 0.00 0.00 0.36 -0.51 4.01 3.87 1ue9A2 GLY 51 HA3 0.01 0.12 0.45 -0.51 4.01 4.08 1ue9A2 LYS 52 H 0.00 0.15 0.06 -0.55 8.42 8.08 1ue9A2 LYS 52 HA 0.01 0.01 0.42 -0.75 4.32 4.01 1ue9A2 LYS 52 HB2 0.01 -0.04 -0.30 -0.04 1.87 1.50 1ue9A2 LYS 52 HB3 0.01 0.12 0.42 -0.04 1.79 2.30 1ue9A2 LYS 52 HG2 0.01 0.00 -0.04 -0.04 1.46 1.38 1ue9A2 LYS 52 HG3 0.01 -0.04 0.06 -0.04 1.46 1.45 1ue9A2 LYS 52 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.63 1ue9A2 LYS 52 HD3 0.01 0.02 -0.00 -0.04 1.68 1.66 1ue9A2 LYS 52 HE2 0.01 -0.01 0.00 -0.04 2.99 2.94 1ue9A2 LYS 52 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 1ue9A2 LYS 53 H 0.01 0.68 0.03 -0.55 8.42 8.58 1ue9A2 LYS 53 HA 0.01 0.08 0.46 -0.75 4.32 4.11 1ue9A2 LYS 53 HB2 0.01 -0.07 0.14 -0.04 1.87 1.91 1ue9A2 LYS 53 HB3 0.01 0.12 -0.13 -0.04 1.79 1.74 1ue9A2 LYS 53 HG2 0.01 -0.06 -0.15 -0.04 1.46 1.22 1ue9A2 LYS 53 HG3 0.02 0.06 -0.36 -0.04 1.46 1.13 1ue9A2 LYS 53 HD2 0.01 -0.02 -0.06 -0.04 1.69 1.59 1ue9A2 LYS 53 HD3 0.02 -0.01 -0.06 -0.04 1.68 1.58 1ue9A2 LYS 53 HE2 0.01 0.03 -0.03 -0.04 2.99 2.96 1ue9A2 LYS 53 HE3 0.01 -0.04 -0.00 -0.04 2.99 2.92 1ue9A2 ARG 54 H 0.01 0.12 0.10 -0.55 8.46 8.14 1ue9A2 ARG 54 HA 0.01 0.19 0.63 -0.75 4.34 4.42 1ue9A2 ARG 54 HB2 0.01 -0.05 0.18 -0.04 1.90 2.00 1ue9A2 ARG 54 HB3 0.01 0.08 0.02 -0.04 1.80 1.88 1ue9A2 ARG 54 HG2 0.01 -0.04 -0.03 -0.04 1.67 1.56 1ue9A2 ARG 54 HG3 0.01 -0.03 0.04 -0.04 1.67 1.64 1ue9A2 ARG 54 HD2 0.00 -0.03 -0.01 -0.04 3.22 3.14 1ue9A2 ARG 54 HD3 0.01 0.15 0.00 -0.04 3.22 3.34 1ue9A2 GLN 55 H 0.02 0.25 0.35 -0.55 8.47 8.54 1ue9A2 GLN 55 HA 0.03 0.09 0.49 -0.75 4.36 4.21 1ue9A2 GLN 55 HB2 0.03 0.03 0.27 -0.04 2.15 2.43 1ue9A2 GLN 55 HB3 0.05 -0.06 0.04 -0.04 2.02 2.01 1ue9A2 GLN 55 HG2 0.03 -0.01 0.07 -0.04 2.40 2.45 1ue9A2 GLN 55 HG3 0.04 0.01 0.10 -0.04 2.39 2.49 1ue9A2 GLN 55 HE21 0.02 -0.08 0.06 -0.04 6.97 6.92 1ue9A2 GLN 55 HE22 0.01 0.24 0.15 -0.04 7.69 8.05 1ue9A2 LYS 56 H 0.05 0.28 0.23 -0.55 8.42 8.43 1ue9A2 LYS 56 HA 0.05 0.19 0.84 -0.75 4.32 4.64 1ue9A2 LYS 56 HB2 0.02 0.07 -0.30 -0.04 1.87 1.62 1ue9A2 LYS 56 HB3 0.02 -0.02 0.03 -0.04 1.79 1.77 1ue9A2 LYS 56 HG2 -0.02 0.16 -0.23 -0.04 1.46 1.33 1ue9A2 LYS 56 HG3 -0.02 -0.06 -0.11 -0.04 1.46 1.23 1ue9A2 LYS 56 HD2 -0.02 0.02 -0.38 -0.04 1.69 1.27 1ue9A2 LYS 56 HD3 -0.12 -0.00 -0.17 -0.04 1.68 1.35 1ue9A2 LYS 56 HE2 -0.07 -0.02 -0.12 -0.04 2.99 2.74 1ue9A2 LYS 56 HE3 -0.02 -0.01 -0.09 -0.04 2.99 2.84 1ue9A2 GLY 57 H 0.05 0.53 0.30 -0.55 8.43 8.78 1ue9A2 GLY 57 HA2 0.07 0.03 0.44 -0.51 4.01 4.04 1ue9A2 GLY 57 HA3 0.16 0.17 0.15 -0.51 4.01 3.98 1ue9A2 TRP 58 H 0.40 0.49 0.34 -0.55 7.97 8.65 1ue9A2 TRP 58 HA 0.08 0.37 0.95 -0.75 4.62 5.26 1ue9A2 TRP 58 HB2 0.00 -0.10 -0.09 -0.04 3.23 2.99 1ue9A2 TRP 58 HB3 0.17 -0.06 -0.11 -0.04 3.23 3.19 1ue9A2 TRP 58 HD1 -0.00 0.04 -0.11 -0.04 7.22 7.11 1ue9A2 TRP 58 HE1 -0.01 0.03 -0.08 -0.04 10.20 10.10 1ue9A2 TRP 58 HE3 0.18 -0.10 -0.61 -0.04 7.59 7.02 1ue9A2 TRP 58 HZ2 0.00 0.04 -0.08 -0.04 7.44 7.35 1ue9A2 TRP 58 HZ3 0.13 0.09 -0.16 -0.04 7.13 7.16 1ue9A2 TRP 58 HH2 0.02 0.01 -0.20 -0.04 7.19 6.99 1ue9A2 PHE 59 H 0.09 0.62 0.41 -0.55 8.34 8.92 1ue9A2 PHE 59 HA 0.33 0.09 0.66 -0.75 4.62 4.94 1ue9A2 PHE 59 HB2 -0.13 0.06 0.04 -0.04 3.15 3.08 1ue9A2 PHE 59 HB3 0.18 0.09 -0.29 -0.04 3.06 3.00 1ue9A2 PHE 59 HD2 -0.02 0.11 -0.60 -0.04 7.28 6.72 1ue9A2 PHE 59 HE2 0.07 -0.05 -0.26 -0.04 7.38 7.09 1ue9A2 PHE 59 HZ 0.28 -0.01 -0.25 -0.04 7.32 7.30 1ue9A2 PRO 60 HA -0.71 0.20 0.59 -0.51 4.44 4.01 1ue9A2 PRO 60 HB2 -0.37 -0.05 0.00 -0.04 2.28 1.83 1ue9A2 PRO 60 HB3 -0.99 0.06 0.04 -0.04 2.02 1.09 1ue9A2 PRO 60 HG2 -0.78 0.08 0.06 -0.04 2.03 1.35 1ue9A2 PRO 60 HG3 -1.05 0.07 0.04 -0.04 2.03 1.05 1ue9A2 PRO 60 HD2 -0.85 0.16 0.19 -0.04 3.68 3.14 1ue9A2 PRO 60 HD3 -1.05 0.12 0.18 -0.04 3.65 2.87 1ue9A2 ALA 61 H -0.64 0.64 0.37 -0.55 8.40 8.23 1ue9A2 ALA 61 HA -0.30 0.06 0.44 -0.75 4.34 3.78 1ue9A2 ALA 61 HB3 -1.89 0.04 0.08 -0.04 1.41 -0.40 1ue9A2 SER 62 H -0.33 0.01 -0.29 -0.55 8.46 7.30 1ue9A2 SER 62 HA -0.21 0.18 0.43 -0.75 4.49 4.13 1ue9A2 SER 62 HB2 -0.23 -0.09 0.04 -0.04 3.95 3.63 1ue9A2 SER 62 HB3 -0.20 0.05 -0.02 -0.04 3.93 3.72 1ue9A2 HIS 63 H -0.07 0.24 -0.67 -0.55 8.41 7.37 1ue9A2 HIS 63 HA -0.11 0.18 0.73 -0.75 4.63 4.68 1ue9A2 HIS 63 HB2 -0.21 0.16 0.05 -0.04 3.26 3.22 1ue9A2 HIS 63 HB3 -0.11 0.06 0.03 -0.04 3.20 3.13 1ue9A2 HIS 63 HD2 -0.27 -0.14 -0.14 -0.04 6.97 6.37 1ue9A2 HIS 63 HE1 0.10 0.15 0.03 -0.04 7.75 7.98 1ue9A2 VAL 64 H -0.09 0.28 -0.26 -0.55 8.24 7.61 1ue9A2 VAL 64 HA -0.04 0.09 0.84 -0.75 4.13 4.26 1ue9A2 VAL 64 HB -0.02 -0.07 -0.40 -0.04 2.12 1.59 1ue9A2 VAL 64 HG13 -0.31 0.00 -0.33 -0.04 0.97 0.29 1ue9A2 VAL 64 HG23 0.16 -0.02 -0.25 -0.04 0.95 0.80 1ue9A2 LYS 65 H 0.02 0.28 0.04 -0.55 8.42 8.21 1ue9A2 LYS 65 HA 0.02 0.14 0.84 -0.75 4.32 4.57 1ue9A2 LYS 65 HB2 0.01 0.02 0.04 -0.04 1.87 1.90 1ue9A2 LYS 65 HB3 -0.02 0.04 -0.21 -0.04 1.79 1.56 1ue9A2 LYS 65 HG2 0.01 0.25 0.11 -0.04 1.46 1.79 1ue9A2 LYS 65 HG3 0.03 -0.05 -0.10 -0.04 1.46 1.29 1ue9A2 LYS 65 HD2 -0.01 -0.00 -0.06 -0.04 1.69 1.58 1ue9A2 LYS 65 HD3 -0.00 -0.01 -0.05 -0.04 1.68 1.58 1ue9A2 LYS 65 HE2 0.01 -0.04 -0.05 -0.04 2.99 2.87 1ue9A2 LYS 65 HE3 0.02 0.11 -0.12 -0.04 2.99 2.96 1ue9A2 LEU 66 H 0.14 0.16 0.13 -0.55 8.37 8.25 1ue9A2 LEU 66 HA 0.18 0.08 0.55 -0.75 4.35 4.40 1ue9A2 LEU 66 HB2 0.19 0.03 0.18 -0.04 1.64 2.00 1ue9A2 LEU 66 HB3 0.12 -0.02 0.08 -0.04 1.64 1.77 1ue9A2 LEU 66 HG 0.64 -0.03 0.00 -0.04 1.64 2.21 1ue9A2 LEU 66 HD13 0.12 0.01 0.00 -0.04 0.93 1.02 1ue9A2 LEU 66 HD23 0.10 -0.01 -0.03 -0.04 0.89 0.92 1ue9A2 LEU 67 H 0.07 0.41 0.32 -0.55 8.37 8.63 1ue9A2 LEU 67 HA 0.03 0.16 0.63 -0.75 4.35 4.41 1ue9A2 LEU 67 HB2 0.03 0.05 0.11 -0.04 1.64 1.79 1ue9A2 LEU 67 HB3 0.02 -0.01 0.18 -0.04 1.64 1.79 1ue9A2 LEU 67 HG 0.04 -0.07 -0.07 -0.04 1.64 1.50 1ue9A2 LEU 67 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.85 1ue9A2 LEU 67 HD23 0.02 0.03 -0.09 -0.04 0.89 0.81 1ue9A2 GLY 68 H 0.05 -0.03 -0.56 -0.55 8.43 7.35 1ue9A2 GLY 68 HA2 0.02 0.19 0.79 -0.51 4.01 4.50 1ue9A2 GLY 68 HA3 0.02 -0.02 0.27 -0.51 4.01 3.78 1ue9A2 PRO 69 HA 0.02 0.06 0.48 -0.51 4.44 4.49 1ue9A2 PRO 69 HB2 0.01 0.01 -0.05 -0.04 2.28 2.21 1ue9A2 PRO 69 HB3 0.01 0.01 0.06 -0.04 2.02 2.06 1ue9A2 PRO 69 HG2 0.01 0.04 0.03 -0.04 2.03 2.07 1ue9A2 PRO 69 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 1ue9A2 PRO 69 HD2 0.01 0.08 0.22 -0.04 3.68 3.95 1ue9A2 PRO 69 HD3 0.01 0.32 0.32 -0.04 3.65 4.25 1ue9A2 SER 70 H 0.01 -0.05 0.13 -0.55 8.46 8.01 1ue9A2 SER 70 HA 0.01 0.24 0.91 -0.75 4.49 4.90 1ue9A2 SER 70 HB2 0.02 0.06 -0.13 -0.04 3.95 3.86 1ue9A2 SER 70 HB3 0.02 -0.14 0.08 -0.04 3.93 3.84 1ue9A2 SER 71 H 0.01 -0.01 0.12 -0.55 8.46 8.04 1ue9A2 SER 71 HA 0.01 -0.04 0.40 -0.75 4.49 4.10 1ue9A2 SER 71 HB2 0.01 0.02 -0.48 -0.04 3.95 3.46 1ue9A2 SER 71 HB3 0.01 0.06 0.07 -0.04 3.93 4.02 1ue9A2 GLU 72 H 0.01 0.13 0.01 -0.55 8.60 8.19 1ue9A2 GLU 72 HA 0.01 0.16 0.72 -0.75 4.29 4.42 1ue9A2 GLU 72 HB2 0.01 -0.11 -0.07 -0.04 2.09 1.88 1ue9A2 GLU 72 HB3 0.01 0.07 0.04 -0.04 1.99 2.07 1ue9A2 GLU 72 HG2 0.01 0.01 0.07 -0.04 2.34 2.38 1ue9A2 GLU 72 HG3 0.01 0.25 -0.09 -0.04 2.34 2.47 1ue9A2 ARG 73 H 0.00 0.15 0.05 -0.55 8.46 8.10 1ue9A2 ARG 73 HA 0.00 -0.02 0.35 -0.75 4.34 3.92 1ue9A2 ARG 73 HB2 0.00 0.01 -0.00 -0.04 1.90 1.87 1ue9A2 ARG 73 HB3 0.00 0.08 -0.05 -0.04 1.80 1.79 1ue9A2 ARG 73 HG2 0.00 -0.05 0.01 -0.04 1.67 1.59 1ue9A2 ARG 73 HG3 0.00 0.03 -0.02 -0.04 1.67 1.64 1ue9A2 ARG 73 HD2 0.00 0.18 -0.15 -0.04 3.22 3.21 1ue9A2 ARG 73 HD3 0.00 -0.05 -0.15 -0.04 3.22 2.98 1ue9A2 ALA 74 H 0.00 0.02 0.07 -0.55 8.40 7.95 1ue9A2 ALA 74 HA 0.00 0.09 0.44 -0.75 4.34 4.13 1ue9A2 ALA 74 HB3 0.00 0.03 -0.03 -0.04 1.41 1.37 1ue9A2 SER 75 H 0.00 0.01 0.19 -0.55 8.46 8.12 1ue9A2 SER 75 HA 0.00 0.24 0.88 -0.75 4.49 4.86 1ue9A2 SER 75 HB2 0.00 -0.02 0.13 -0.04 3.95 4.02 1ue9A2 SER 75 HB3 0.00 0.00 0.05 -0.04 3.93 3.95 1ue9A2 GLY 76 H 0.00 -0.06 0.14 -0.55 8.43 7.96 1ue9A2 GLY 76 HA2 0.00 0.11 0.38 -0.51 4.01 3.98 1ue9A2 GLY 76 HA3 0.00 0.04 0.29 -0.51 4.01 3.83 1ue9A2 PRO 77 HA 0.00 0.08 0.50 -0.51 4.44 4.50 1ue9A2 PRO 77 HB2 0.00 -0.00 -0.20 -0.04 2.28 2.04 1ue9A2 PRO 77 HB3 0.00 0.04 0.02 -0.04 2.02 2.04 1ue9A2 PRO 77 HG2 0.00 0.07 0.02 -0.04 2.03 2.08 1ue9A2 PRO 77 HG3 0.00 0.04 0.04 -0.04 2.03 2.08 1ue9A2 PRO 77 HD2 0.00 0.09 0.17 -0.04 3.68 3.89 1ue9A2 PRO 77 HD3 0.00 0.13 0.19 -0.04 3.65 3.93 1ue9A2 SER 78 H 0.00 0.12 0.10 -0.55 8.46 8.14 1ue9A2 SER 78 HA 0.00 0.08 0.33 -0.75 4.49 4.15 1ue9A2 SER 78 HB2 0.00 0.03 0.13 -0.04 3.95 4.07 1ue9A2 SER 78 HB3 0.00 -0.09 0.08 -0.04 3.93 3.88 1ue9A2 SER 79 H 0.00 -0.07 -0.09 -0.55 8.46 7.75 1ue9A2 SER 79 HA 0.00 0.25 0.62 -0.75 4.49 4.60 1ue9A2 SER 79 HB2 0.00 -0.06 -0.17 -0.04 3.95 3.69 1ue9A2 SER 79 HB3 0.00 -0.01 -0.06 -0.04 3.93 3.83 1ue9A2 GLY 80 H 0.00 0.11 0.04 -0.55 8.43 8.03 1ue9A2 GLY 80 HA2 0.00 0.04 0.18 -0.51 4.01 3.73 1ue9A2 GLY 80 HA3 0.00 0.23 0.45 -0.51 4.01 4.18