============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TRP 15 1.040 -1.747 -9.465 -6.909 -99.200 -91.000 TRP6 15 1.020 -0.215 -7.696 -7.207 -99.200 -91.000 TYR 26 0.840 -10.851 7.543 -12.794 -99.200 -91.000 TYR 28 0.840 -0.575 9.562 -11.312 -99.200 -91.000 TYR 44 0.840 -0.952 -1.227 -9.785 -99.200 -91.000 HIS 53 0.900 -4.771 13.688 1.495 -99.200 -91.000 TRP 54 1.040 0.253 12.408 -2.401 -99.200 -91.000 TRP6 54 1.020 -0.116 12.287 -4.728 -99.200 -91.000 TRP 55 1.040 -2.776 4.758 0.974 -99.200 -91.000 TRP6 55 1.020 -4.606 3.272 0.868 -99.200 -91.000 HIS 63 0.900 9.220 -1.240 -12.558 -99.200 -91.000 TYR 66 0.840 5.825 8.636 -1.709 -99.200 -91.000 TYR 71 0.840 -6.200 8.425 -10.574 -99.200 -91.000 TYR 83 0.840 -27.395 -16.219 -9.927 -99.200 -91.000 TRP 85 1.040 -18.792 -15.660 -17.022 -99.200 -91.000 TRP6 85 1.020 -18.082 -15.563 -19.270 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yuqA9 GLY 1 HA2 -0.00 -0.14 0.21 -0.51 4.01 3.58 2yuqA9 GLY 1 HA3 -0.00 0.04 0.18 -0.51 4.01 3.71 2yuqA9 SER 2 H -0.00 0.05 0.10 -0.55 8.46 8.06 2yuqA9 SER 2 HA -0.00 0.07 0.41 -0.75 4.49 4.22 2yuqA9 SER 2 HB2 -0.00 -0.01 0.04 -0.04 3.95 3.93 2yuqA9 SER 2 HB3 -0.00 0.00 0.13 -0.04 3.93 4.02 2yuqA9 SER 3 H -0.00 -0.02 -0.06 -0.55 8.46 7.83 2yuqA9 SER 3 HA -0.00 0.13 0.66 -0.75 4.49 4.53 2yuqA9 SER 3 HB2 -0.00 -0.04 0.05 -0.04 3.95 3.92 2yuqA9 SER 3 HB3 -0.00 -0.02 0.04 -0.04 3.93 3.91 2yuqA9 GLY 4 H 0.00 0.02 0.06 -0.55 8.43 7.96 2yuqA9 GLY 4 HA2 0.00 -0.10 0.39 -0.51 4.01 3.80 2yuqA9 GLY 4 HA3 0.00 0.25 0.81 -0.51 4.01 4.55 2yuqA9 SER 5 H 0.00 0.08 0.17 -0.55 8.46 8.16 2yuqA9 SER 5 HA 0.00 0.24 0.88 -0.75 4.49 4.85 2yuqA9 SER 5 HB2 0.00 -0.03 0.09 -0.04 3.95 3.98 2yuqA9 SER 5 HB3 0.00 0.03 0.05 -0.04 3.93 3.96 2yuqA9 SER 6 H 0.00 0.28 0.22 -0.55 8.46 8.42 2yuqA9 SER 6 HA 0.00 0.12 0.63 -0.75 4.49 4.49 2yuqA9 SER 6 HB2 0.00 0.13 -0.34 -0.04 3.95 3.71 2yuqA9 SER 6 HB3 0.00 -0.01 -0.04 -0.04 3.93 3.84 2yuqA9 GLY 7 H 0.00 0.15 0.10 -0.55 8.43 8.13 2yuqA9 GLY 7 HA2 0.00 0.26 0.87 -0.51 4.01 4.63 2yuqA9 GLY 7 HA3 0.00 0.04 0.34 -0.51 4.01 3.88 2yuqA9 GLU 8 H 0.00 0.13 -0.10 -0.55 8.60 8.09 2yuqA9 GLU 8 HA 0.00 0.07 0.27 -0.75 4.29 3.88 2yuqA9 GLU 8 HB2 0.00 -0.03 -0.13 -0.04 2.09 1.89 2yuqA9 GLU 8 HB3 0.00 0.09 0.08 -0.04 1.99 2.12 2yuqA9 GLU 8 HG2 -0.00 0.00 0.02 -0.04 2.34 2.33 2yuqA9 GLU 8 HG3 -0.00 -0.01 0.02 -0.04 2.34 2.31 2yuqA9 ASP 9 H 0.01 -0.10 -0.32 -0.55 8.40 7.43 2yuqA9 ASP 9 HA 0.01 0.05 0.53 -0.75 4.63 4.46 2yuqA9 ASP 9 HB2 0.01 -0.12 0.02 -0.04 2.71 2.58 2yuqA9 ASP 9 HB3 0.01 0.08 0.02 -0.04 2.70 2.77 2yuqA9 ASN 10 H 0.01 0.05 0.22 -0.55 8.53 8.26 2yuqA9 ASN 10 HA 0.01 0.15 0.65 -0.75 4.76 4.82 2yuqA9 ASN 10 HB2 0.01 0.02 0.00 -0.04 2.88 2.87 2yuqA9 ASN 10 HB3 0.01 0.04 0.07 -0.04 2.79 2.87 2yuqA9 ASN 10 HD21 0.01 0.14 0.17 -0.04 7.03 7.30 2yuqA9 ASN 10 HD22 0.01 -0.02 0.10 -0.04 7.74 7.79 2yuqA9 ARG 11 H 0.02 -0.06 0.11 -0.55 8.46 7.98 2yuqA9 ARG 11 HA 0.03 0.13 0.46 -0.75 4.34 4.20 2yuqA9 ARG 11 HB2 0.03 0.01 0.08 -0.04 1.90 1.98 2yuqA9 ARG 11 HB3 0.02 -0.03 0.10 -0.04 1.80 1.85 2yuqA9 ARG 11 HG2 0.02 0.05 -0.33 -0.04 1.67 1.36 2yuqA9 ARG 11 HG3 0.02 0.01 -0.06 -0.04 1.67 1.61 2yuqA9 ARG 11 HD2 0.02 -0.00 0.07 -0.04 3.22 3.27 2yuqA9 ARG 11 HD3 0.02 -0.12 0.08 -0.04 3.22 3.16 2yuqA9 ARG 12 H 0.03 0.18 0.11 -0.55 8.46 8.24 2yuqA9 ARG 12 HA 0.03 0.06 0.48 -0.75 4.34 4.16 2yuqA9 ARG 12 HB2 0.02 0.15 -0.19 -0.04 1.90 1.85 2yuqA9 ARG 12 HB3 0.03 -0.04 -0.07 -0.04 1.80 1.68 2yuqA9 ARG 12 HG2 0.03 -0.04 -0.06 -0.04 1.67 1.55 2yuqA9 ARG 12 HG3 0.03 0.22 -0.11 -0.04 1.67 1.78 2yuqA9 ARG 12 HD2 0.02 -0.04 0.00 -0.04 3.22 3.17 2yuqA9 ARG 12 HD3 0.02 -0.02 0.08 -0.04 3.22 3.26 2yuqA9 PRO 13 HA 0.06 0.05 0.38 -0.51 4.44 4.42 2yuqA9 PRO 13 HB2 0.08 -0.04 -0.29 -0.04 2.28 1.99 2yuqA9 PRO 13 HB3 0.05 0.05 -0.05 -0.04 2.02 2.03 2yuqA9 PRO 13 HG2 0.04 0.09 -0.09 -0.04 2.03 2.03 2yuqA9 PRO 13 HG3 0.04 0.01 -0.02 -0.04 2.03 2.02 2yuqA9 PRO 13 HD2 0.03 0.15 0.16 -0.04 3.68 3.98 2yuqA9 PRO 13 HD3 0.03 0.10 0.08 -0.04 3.65 3.82 2yuqA9 LEU 14 H 0.13 0.03 0.07 -0.55 8.37 8.05 2yuqA9 LEU 14 HA 0.12 0.26 0.81 -0.75 4.35 4.78 2yuqA9 LEU 14 HB2 0.30 -0.12 0.17 -0.04 1.64 1.95 2yuqA9 LEU 14 HB3 0.41 0.03 -0.01 -0.04 1.64 2.03 2yuqA9 LEU 14 HG 0.11 0.09 -0.06 -0.04 1.64 1.74 2yuqA9 LEU 14 HD13 0.08 0.03 -0.02 -0.04 0.93 0.98 2yuqA9 LEU 14 HD23 0.16 -0.01 -0.01 -0.04 0.89 1.00 2yuqA9 TRP 15 H 0.48 0.02 0.09 -0.55 7.97 8.01 2yuqA9 TRP 15 HA -0.01 0.19 0.61 -0.75 4.62 4.65 2yuqA9 TRP 15 HB2 -0.00 -0.05 0.12 -0.04 3.23 3.25 2yuqA9 TRP 15 HB3 -0.01 0.03 -0.05 -0.04 3.23 3.17 2yuqA9 TRP 15 HD1 -0.01 -0.16 -0.08 -0.04 7.22 6.94 2yuqA9 TRP 15 HE1 -0.03 0.01 -0.06 -0.04 10.20 10.07 2yuqA9 TRP 15 HE3 -0.01 -0.00 -0.10 -0.04 7.59 7.43 2yuqA9 TRP 15 HZ2 -0.15 0.02 -0.11 -0.04 7.44 7.16 2yuqA9 TRP 15 HZ3 -0.03 0.10 -0.01 -0.04 7.13 7.14 2yuqA9 TRP 15 HH2 -0.21 -0.00 -0.11 -0.04 7.19 6.83 2yuqA9 GLU 16 H 0.23 0.16 0.07 -0.55 8.60 8.50 2yuqA9 GLU 16 HA 0.08 0.18 0.40 -0.75 4.29 4.20 2yuqA9 GLU 16 HB2 0.13 -0.06 -0.21 -0.04 2.09 1.92 2yuqA9 GLU 16 HB3 0.07 -0.21 -0.02 -0.04 1.99 1.79 2yuqA9 GLU 16 HG2 0.06 0.05 0.21 -0.04 2.34 2.62 2yuqA9 GLU 16 HG3 0.09 0.14 -0.12 -0.04 2.34 2.41 2yuqA9 PRO 17 HA 0.03 0.10 0.46 -0.51 4.44 4.53 2yuqA9 PRO 17 HB2 0.02 0.07 -0.01 -0.04 2.28 2.32 2yuqA9 PRO 17 HB3 0.03 0.04 0.09 -0.04 2.02 2.14 2yuqA9 PRO 17 HG2 0.02 -0.07 0.15 -0.04 2.03 2.09 2yuqA9 PRO 17 HG3 0.02 0.10 0.08 -0.04 2.03 2.19 2yuqA9 PRO 17 HD2 0.04 0.11 0.22 -0.04 3.68 4.01 2yuqA9 PRO 17 HD3 0.04 0.19 0.11 -0.04 3.65 3.95 2yuqA9 GLU 18 H 0.02 0.07 0.02 -0.55 8.60 8.17 2yuqA9 GLU 18 HA 0.01 0.10 0.43 -0.75 4.29 4.07 2yuqA9 GLU 18 HB2 0.01 -0.02 0.10 -0.04 2.09 2.14 2yuqA9 GLU 18 HB3 0.01 -0.03 0.03 -0.04 1.99 1.96 2yuqA9 GLU 18 HG2 -0.00 0.04 -0.04 -0.04 2.34 2.30 2yuqA9 GLU 18 HG3 0.00 -0.00 0.02 -0.04 2.34 2.32 2yuqA9 GLU 19 H 0.03 -0.10 -0.31 -0.55 8.60 7.68 2yuqA9 GLU 19 HA -0.00 0.07 0.38 -0.75 4.29 3.99 2yuqA9 GLU 19 HB2 0.08 -0.02 -0.11 -0.04 2.09 2.00 2yuqA9 GLU 19 HB3 0.05 0.01 -0.06 -0.04 1.99 1.96 2yuqA9 GLU 19 HG2 0.05 -0.12 -0.03 -0.04 2.34 2.20 2yuqA9 GLU 19 HG3 0.09 0.04 -0.09 -0.04 2.34 2.34 2yuqA9 THR 20 H -0.04 0.15 0.15 -0.55 8.28 7.99 2yuqA9 THR 20 HA -0.05 0.21 0.80 -0.75 4.39 4.61 2yuqA9 THR 20 HB -0.11 -0.02 0.21 -0.04 4.32 4.35 2yuqA9 THR 20 HG23 -0.06 0.00 -0.17 -0.04 1.22 0.96 2yuqA9 VAL 21 H -0.09 0.28 0.19 -0.55 8.24 8.07 2yuqA9 VAL 21 HA -0.33 0.31 0.94 -0.75 4.13 4.30 2yuqA9 VAL 21 HB -0.20 0.03 0.21 -0.04 2.12 2.12 2yuqA9 VAL 21 HG13 -0.63 -0.01 -0.04 -0.04 0.97 0.25 2yuqA9 VAL 21 HG23 -0.43 -0.04 -0.08 -0.04 0.95 0.36 2yuqA9 VAL 22 H -0.16 0.66 0.42 -0.55 8.24 8.61 2yuqA9 VAL 22 HA -0.01 0.27 1.12 -0.75 4.13 4.75 2yuqA9 VAL 22 HB 0.09 -0.07 -0.05 -0.04 2.12 2.05 2yuqA9 VAL 22 HG13 0.18 -0.00 -0.37 -0.04 0.97 0.74 2yuqA9 VAL 22 HG23 0.09 0.00 -0.11 -0.04 0.95 0.89 2yuqA9 ILE 23 H 0.01 0.63 0.40 -0.55 8.25 8.74 2yuqA9 ILE 23 HA 0.10 0.40 1.06 -0.75 4.18 4.98 2yuqA9 ILE 23 HB -0.01 0.01 0.01 -0.04 1.89 1.86 2yuqA9 ILE 23 HG12 -0.01 -0.03 -0.29 -0.04 1.49 1.12 2yuqA9 ILE 23 HG13 -0.03 -0.07 -0.32 -0.04 1.21 0.75 2yuqA9 ILE 23 HG23 0.03 0.05 -0.08 -0.04 0.93 0.89 2yuqA9 ILE 23 HD13 -0.02 0.01 -0.08 -0.04 0.88 0.74 2yuqA9 ALA 24 H 0.10 0.35 0.25 -0.55 8.40 8.55 2yuqA9 ALA 24 HA 0.03 0.30 0.46 -0.75 4.34 4.38 2yuqA9 ALA 24 HB3 0.05 0.05 -0.03 -0.04 1.41 1.44 2yuqA9 LEU 25 H -0.04 0.23 0.27 -0.55 8.37 8.29 2yuqA9 LEU 25 HA -0.27 0.14 0.78 -0.75 4.35 4.24 2yuqA9 LEU 25 HB2 -0.48 -0.06 0.14 -0.04 1.64 1.20 2yuqA9 LEU 25 HB3 -0.75 -0.04 0.08 -0.04 1.64 0.89 2yuqA9 LEU 25 HG -0.11 0.35 0.09 -0.04 1.64 1.93 2yuqA9 LEU 25 HD13 -0.04 0.06 0.06 -0.04 0.93 0.97 2yuqA9 LEU 25 HD23 -0.15 -0.02 -0.03 -0.04 0.89 0.65 2yuqA9 TYR 26 H -0.06 0.07 0.11 -0.55 8.29 7.86 2yuqA9 TYR 26 HA -0.03 0.21 0.85 -0.75 4.56 4.83 2yuqA9 TYR 26 HB2 -0.39 -0.03 -0.09 -0.04 3.06 2.51 2yuqA9 TYR 26 HB3 -0.05 0.04 -0.00 -0.04 2.98 2.92 2yuqA9 TYR 26 HD2 -0.58 -0.03 -0.02 -0.04 7.15 6.47 2yuqA9 TYR 26 HE2 -0.21 0.04 -0.05 -0.04 6.85 6.60 2yuqA9 ASP 27 H 0.18 0.17 0.04 -0.55 8.40 8.25 2yuqA9 ASP 27 HA 0.20 0.09 0.31 -0.75 4.63 4.47 2yuqA9 ASP 27 HB2 0.11 0.13 0.07 -0.04 2.71 2.99 2yuqA9 ASP 27 HB3 0.11 -0.11 0.13 -0.04 2.70 2.79 2yuqA9 TYR 28 H 0.36 0.19 0.19 -0.55 8.29 8.48 2yuqA9 TYR 28 HA 0.14 0.04 0.46 -0.75 4.56 4.44 2yuqA9 TYR 28 HB2 -0.20 0.01 0.13 -0.04 3.06 2.96 2yuqA9 TYR 28 HB3 -0.00 -0.21 0.18 -0.04 2.98 2.91 2yuqA9 TYR 28 HD2 -0.12 0.01 0.09 -0.04 7.15 7.08 2yuqA9 TYR 28 HE2 0.01 -0.02 0.03 -0.04 6.85 6.83 2yuqA9 GLN 29 H -0.77 0.17 0.23 -0.55 8.47 7.55 2yuqA9 GLN 29 HA -0.21 0.18 0.88 -0.75 4.36 4.46 2yuqA9 GLN 29 HB2 -0.16 -0.02 0.05 -0.04 2.15 1.98 2yuqA9 GLN 29 HB3 -0.14 -0.03 -0.04 -0.04 2.02 1.78 2yuqA9 GLN 29 HG2 -0.04 -0.01 -0.01 -0.04 2.40 2.30 2yuqA9 GLN 29 HG3 -0.03 0.16 -0.39 -0.04 2.39 2.09 2yuqA9 GLN 29 HE21 -0.02 -0.01 -0.03 -0.04 6.97 6.87 2yuqA9 GLN 29 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.61 2yuqA9 THR 30 H -0.15 0.28 0.09 -0.55 8.28 7.95 2yuqA9 THR 30 HA -0.14 0.06 0.49 -0.75 4.39 4.04 2yuqA9 THR 30 HB -0.15 0.19 -0.15 -0.04 4.32 4.16 2yuqA9 THR 30 HG23 0.04 0.01 -0.53 -0.04 1.22 0.70 2yuqA9 ASN 31 H -0.04 0.17 0.04 -0.55 8.53 8.16 2yuqA9 ASN 31 HA -0.02 0.25 0.87 -0.75 4.76 5.11 2yuqA9 ASN 31 HB2 -0.02 -0.01 0.13 -0.04 2.88 2.94 2yuqA9 ASN 31 HB3 -0.02 0.03 0.20 -0.04 2.79 2.97 2yuqA9 ASN 31 HD21 -0.01 0.04 0.02 -0.04 7.03 7.03 2yuqA9 ASN 31 HD22 -0.02 0.00 -0.06 -0.04 7.74 7.63 2yuqA9 ASP 32 H -0.01 0.22 -0.33 -0.55 8.40 7.74 2yuqA9 ASP 32 HA -0.01 0.27 0.90 -0.75 4.63 5.04 2yuqA9 ASP 32 HB2 -0.01 -0.04 0.01 -0.04 2.71 2.63 2yuqA9 ASP 32 HB3 -0.01 -0.16 0.03 -0.04 2.70 2.52 2yuqA9 PRO 33 HA -0.01 0.16 0.46 -0.51 4.44 4.54 2yuqA9 PRO 33 HB2 -0.02 0.05 0.02 -0.04 2.28 2.29 2yuqA9 PRO 33 HB3 -0.02 0.04 0.12 -0.04 2.02 2.12 2yuqA9 PRO 33 HG2 -0.01 0.01 0.07 -0.04 2.03 2.06 2yuqA9 PRO 33 HG3 -0.01 0.07 0.09 -0.04 2.03 2.13 2yuqA9 PRO 33 HD2 -0.01 0.07 0.26 -0.04 3.68 3.96 2yuqA9 PRO 33 HD3 -0.01 0.21 0.18 -0.04 3.65 3.99 2yuqA9 GLN 34 H -0.00 0.03 -0.25 -0.55 8.47 7.71 2yuqA9 GLN 34 HA -0.02 0.16 0.59 -0.75 4.36 4.34 2yuqA9 GLN 34 HB2 0.01 -0.03 0.04 -0.04 2.15 2.13 2yuqA9 GLN 34 HB3 0.09 -0.01 0.06 -0.04 2.02 2.13 2yuqA9 GLN 34 HG2 0.04 0.03 0.02 -0.04 2.40 2.45 2yuqA9 GLN 34 HG3 0.01 -0.02 -0.04 -0.04 2.39 2.29 2yuqA9 GLN 34 HE21 0.01 0.02 -0.01 -0.04 6.97 6.94 2yuqA9 GLN 34 HE22 -0.00 0.01 0.00 -0.04 7.69 7.65 2yuqA9 GLU 35 H 0.02 0.16 -0.39 -0.55 8.60 7.85 2yuqA9 GLU 35 HA 0.07 0.00 0.95 -0.75 4.29 4.56 2yuqA9 GLU 35 HB2 0.06 -0.08 -0.01 -0.04 2.09 2.01 2yuqA9 GLU 35 HB3 0.19 0.11 0.05 -0.04 1.99 2.29 2yuqA9 GLU 35 HG2 -0.05 0.11 -0.05 -0.04 2.34 2.31 2yuqA9 GLU 35 HG3 -0.03 -0.13 -0.14 -0.04 2.34 2.00 2yuqA9 LEU 36 H 0.17 0.23 -0.09 -0.55 8.37 8.13 2yuqA9 LEU 36 HA 0.11 0.27 0.80 -0.75 4.35 4.77 2yuqA9 LEU 36 HB2 0.10 0.13 -0.60 -0.04 1.64 1.23 2yuqA9 LEU 36 HB3 0.13 -0.03 -0.30 -0.04 1.64 1.40 2yuqA9 LEU 36 HG 0.18 0.04 -0.39 -0.04 1.64 1.43 2yuqA9 LEU 36 HD13 0.19 0.01 -0.14 -0.04 0.93 0.95 2yuqA9 LEU 36 HD23 0.21 -0.01 -0.26 -0.04 0.89 0.78 2yuqA9 ALA 37 H 0.14 0.18 0.00 -0.55 8.40 8.17 2yuqA9 ALA 37 HA 0.15 0.12 0.68 -0.75 4.34 4.54 2yuqA9 ALA 37 HB3 0.06 0.04 0.11 -0.04 1.41 1.58 2yuqA9 LEU 38 H 0.27 0.12 0.02 -0.55 8.37 8.23 2yuqA9 LEU 38 HA 0.03 0.04 0.38 -0.75 4.35 4.05 2yuqA9 LEU 38 HB2 0.16 -0.07 0.13 -0.04 1.64 1.83 2yuqA9 LEU 38 HB3 -0.01 0.07 -0.02 -0.04 1.64 1.63 2yuqA9 LEU 38 HG -0.06 -0.00 -0.11 -0.04 1.64 1.42 2yuqA9 LEU 38 HD13 -0.08 -0.00 -0.08 -0.04 0.93 0.73 2yuqA9 LEU 38 HD23 -0.88 0.00 -0.14 -0.04 0.89 -0.17 2yuqA9 ARG 39 H 0.33 0.14 0.12 -0.55 8.46 8.49 2yuqA9 ARG 39 HA 0.16 0.18 0.88 -0.75 4.34 4.80 2yuqA9 ARG 39 HB2 0.21 0.03 -0.03 -0.04 1.90 2.07 2yuqA9 ARG 39 HB3 0.27 -0.04 0.01 -0.04 1.80 2.01 2yuqA9 ARG 39 HG2 0.11 -0.01 -0.07 -0.04 1.67 1.65 2yuqA9 ARG 39 HG3 0.12 0.23 -0.26 -0.04 1.67 1.71 2yuqA9 ARG 39 HD2 0.11 -0.05 0.10 -0.04 3.22 3.33 2yuqA9 ARG 39 HD3 0.10 -0.01 -0.01 -0.04 3.22 3.26 2yuqA9 ARG 40 H 0.11 0.13 0.03 -0.55 8.46 8.18 2yuqA9 ARG 40 HA 0.06 0.02 0.07 -0.75 4.34 3.73 2yuqA9 ARG 40 HB2 0.06 -0.11 0.02 -0.04 1.90 1.83 2yuqA9 ARG 40 HB3 0.05 0.02 0.08 -0.04 1.80 1.90 2yuqA9 ARG 40 HG2 -0.00 0.02 -0.19 -0.04 1.67 1.45 2yuqA9 ARG 40 HG3 -0.04 0.09 -0.09 -0.04 1.67 1.59 2yuqA9 ARG 40 HD2 -0.04 0.09 0.03 -0.04 3.22 3.25 2yuqA9 ARG 40 HD3 0.03 -0.14 0.04 -0.04 3.22 3.11 2yuqA9 ASN 41 H 0.01 0.32 0.11 -0.55 8.53 8.43 2yuqA9 ASN 41 HA 0.01 0.06 0.36 -0.75 4.76 4.44 2yuqA9 ASN 41 HB2 0.01 0.10 -0.33 -0.04 2.88 2.62 2yuqA9 ASN 41 HB3 0.01 -0.03 0.25 -0.04 2.79 2.99 2yuqA9 ASN 41 HD21 -0.02 -0.00 -0.07 -0.04 7.03 6.89 2yuqA9 ASN 41 HD22 -0.04 -0.00 -0.01 -0.04 7.74 7.64 2yuqA9 GLU 42 H 0.13 0.16 0.07 -0.55 8.60 8.42 2yuqA9 GLU 42 HA 0.10 0.14 0.86 -0.75 4.29 4.64 2yuqA9 GLU 42 HB2 0.34 0.10 -0.06 -0.04 2.09 2.44 2yuqA9 GLU 42 HB3 0.13 0.03 -0.01 -0.04 1.99 2.09 2yuqA9 GLU 42 HG2 0.11 0.17 -0.52 -0.04 2.34 2.06 2yuqA9 GLU 42 HG3 0.11 -0.10 -0.08 -0.04 2.34 2.23 2yuqA9 GLU 43 H 0.08 0.12 0.15 -0.55 8.60 8.39 2yuqA9 GLU 43 HA -0.02 0.26 0.64 -0.75 4.29 4.42 2yuqA9 GLU 43 HB2 0.06 -0.02 0.10 -0.04 2.09 2.19 2yuqA9 GLU 43 HB3 -0.77 -0.01 -0.00 -0.04 1.99 1.16 2yuqA9 GLU 43 HG2 -0.17 0.04 -0.12 -0.04 2.34 2.05 2yuqA9 GLU 43 HG3 -0.02 -0.02 -0.08 -0.04 2.34 2.17 2yuqA9 TYR 44 H -0.31 0.44 0.38 -0.55 8.29 8.25 2yuqA9 TYR 44 HA -0.29 0.14 0.67 -0.75 4.56 4.34 2yuqA9 TYR 44 HB2 -0.06 0.03 -0.10 -0.04 3.06 2.89 2yuqA9 TYR 44 HB3 -0.01 -0.06 -0.14 -0.04 2.98 2.72 2yuqA9 TYR 44 HD2 0.04 0.04 -0.48 -0.04 7.15 6.72 2yuqA9 TYR 44 HE2 0.10 0.01 -0.08 -0.04 6.85 6.84 2yuqA9 CYS 45 H 0.08 0.39 0.17 -0.55 8.50 8.59 2yuqA9 CYS 45 HA -0.15 0.20 0.81 -0.75 4.58 4.69 2yuqA9 CYS 45 HB2 0.52 0.01 0.01 -0.04 2.97 3.47 2yuqA9 CYS 45 HB3 0.29 0.02 0.18 -0.04 2.97 3.42 2yuqA9 LEU 46 H -0.07 0.60 0.27 -0.55 8.37 8.62 2yuqA9 LEU 46 HA -0.03 0.03 0.54 -0.75 4.35 4.12 2yuqA9 LEU 46 HB2 -0.13 -0.00 0.04 -0.04 1.64 1.50 2yuqA9 LEU 46 HB3 -0.17 -0.01 0.23 -0.04 1.64 1.66 2yuqA9 LEU 46 HG -0.38 -0.02 -0.36 -0.04 1.64 0.84 2yuqA9 LEU 46 HD13 -0.48 0.02 -0.18 -0.04 0.93 0.25 2yuqA9 LEU 46 HD23 -0.89 -0.01 -0.10 -0.04 0.89 -0.14 2yuqA9 LEU 47 H -0.00 0.32 0.47 -0.55 8.37 8.61 2yuqA9 LEU 47 HA -0.01 0.04 0.43 -0.75 4.35 4.06 2yuqA9 LEU 47 HB2 0.00 0.05 0.11 -0.04 1.64 1.77 2yuqA9 LEU 47 HB3 -0.00 -0.04 -0.01 -0.04 1.64 1.55 2yuqA9 LEU 47 HG 0.05 0.03 -0.03 -0.04 1.64 1.65 2yuqA9 LEU 47 HD13 0.04 -0.02 -0.31 -0.04 0.93 0.59 2yuqA9 LEU 47 HD23 0.03 -0.00 -0.05 -0.04 0.89 0.83 2yuqA9 ASP 48 H -0.05 0.40 0.25 -0.55 8.40 8.45 2yuqA9 ASP 48 HA -0.10 0.23 0.87 -0.75 4.63 4.87 2yuqA9 ASP 48 HB2 0.01 -0.03 0.09 -0.04 2.71 2.73 2yuqA9 ASP 48 HB3 -0.01 -0.10 0.09 -0.04 2.70 2.64 2yuqA9 SER 49 H -0.15 0.21 0.07 -0.55 8.46 8.05 2yuqA9 SER 49 HA -0.45 0.15 0.93 -0.75 4.49 4.36 2yuqA9 SER 49 HB2 -0.60 0.10 0.15 -0.04 3.95 3.56 2yuqA9 SER 49 HB3 -0.89 0.00 -0.10 -0.04 3.93 2.90 2yuqA9 SER 50 H 0.03 0.04 -0.14 -0.55 8.46 7.85 2yuqA9 SER 50 HA 0.05 0.05 0.38 -0.75 4.49 4.22 2yuqA9 SER 50 HB2 0.08 -0.03 0.12 -0.04 3.95 4.07 2yuqA9 SER 50 HB3 0.12 -0.03 0.06 -0.04 3.93 4.05 2yuqA9 GLU 51 H 0.22 0.03 -0.13 -0.55 8.60 8.17 2yuqA9 GLU 51 HA 0.13 0.17 0.72 -0.75 4.29 4.56 2yuqA9 GLU 51 HB2 0.28 0.34 0.13 -0.04 2.09 2.80 2yuqA9 GLU 51 HB3 0.21 -0.35 0.19 -0.04 1.99 2.00 2yuqA9 GLU 51 HG2 0.13 0.02 0.03 -0.04 2.34 2.48 2yuqA9 GLU 51 HG3 0.12 -0.03 -0.07 -0.04 2.34 2.32 2yuqA9 ILE 52 H 0.00 -0.04 0.17 -0.55 8.25 7.83 2yuqA9 ILE 52 HA 0.08 0.32 0.87 -0.75 4.18 4.70 2yuqA9 ILE 52 HB -0.54 -0.09 0.12 -0.04 1.89 1.33 2yuqA9 ILE 52 HG12 0.05 0.13 -0.10 -0.04 1.49 1.52 2yuqA9 ILE 52 HG13 -0.02 -0.04 -0.13 -0.04 1.21 0.98 2yuqA9 ILE 52 HG23 -0.31 0.01 -0.11 -0.04 0.93 0.48 2yuqA9 ILE 52 HD13 -0.07 0.00 -0.01 -0.04 0.88 0.76 2yuqA9 HIS 53 H -0.40 0.01 0.17 -0.55 8.41 7.65 2yuqA9 HIS 53 HA -0.47 0.12 0.55 -0.75 4.63 4.07 2yuqA9 HIS 53 HB2 -0.60 0.02 0.05 -0.04 3.26 2.69 2yuqA9 HIS 53 HB3 -0.64 0.03 0.11 -0.04 3.20 2.65 2yuqA9 HIS 53 HD2 -0.02 -0.02 0.10 -0.04 6.97 6.99 2yuqA9 HIS 53 HE1 -0.09 0.04 0.01 -0.04 7.75 7.66 2yuqA9 TRP 54 H 0.09 -0.01 -0.18 -0.55 7.97 7.32 2yuqA9 TRP 54 HA 0.01 0.31 0.93 -0.75 4.62 5.11 2yuqA9 TRP 54 HB2 -0.03 -0.07 0.05 -0.04 3.23 3.14 2yuqA9 TRP 54 HB3 0.05 0.05 -0.11 -0.04 3.23 3.18 2yuqA9 TRP 54 HD1 -0.03 -0.04 -0.04 -0.04 7.22 7.07 2yuqA9 TRP 54 HE1 -0.07 0.02 -0.05 -0.04 10.20 10.05 2yuqA9 TRP 54 HE3 -0.04 0.03 -0.62 -0.04 7.59 6.91 2yuqA9 TRP 54 HZ2 -0.06 -0.00 -0.03 -0.04 7.44 7.31 2yuqA9 TRP 54 HZ3 -0.27 0.02 -0.05 -0.04 7.13 6.79 2yuqA9 TRP 54 HH2 -0.08 0.01 -0.01 -0.04 7.19 7.07 2yuqA9 TRP 55 H 0.36 0.65 0.22 -0.55 7.97 8.65 2yuqA9 TRP 55 HA 0.14 0.16 0.90 -0.75 4.62 5.07 2yuqA9 TRP 55 HB2 0.03 -0.01 -0.02 -0.04 3.23 3.19 2yuqA9 TRP 55 HB3 0.05 0.02 -0.13 -0.04 3.23 3.13 2yuqA9 TRP 55 HD1 0.06 0.04 -0.42 -0.04 7.22 6.86 2yuqA9 TRP 55 HE1 -0.02 0.24 0.12 -0.04 10.20 10.50 2yuqA9 TRP 55 HE3 -0.01 -0.06 -0.14 -0.04 7.59 7.34 2yuqA9 TRP 55 HZ2 -0.03 0.00 -0.01 -0.04 7.44 7.36 2yuqA9 TRP 55 HZ3 -0.03 -0.03 -0.16 -0.04 7.13 6.88 2yuqA9 TRP 55 HH2 -0.03 -0.02 -0.06 -0.04 7.19 7.05 2yuqA9 ARG 56 H 0.18 0.47 0.27 -0.55 8.46 8.82 2yuqA9 ARG 56 HA 0.11 0.31 0.99 -0.75 4.34 4.99 2yuqA9 ARG 56 HB2 0.12 -0.03 0.07 -0.04 1.90 2.02 2yuqA9 ARG 56 HB3 0.03 -0.15 0.26 -0.04 1.80 1.90 2yuqA9 ARG 56 HG2 -0.04 0.04 -0.04 -0.04 1.67 1.59 2yuqA9 ARG 56 HG3 -0.25 0.02 -0.07 -0.04 1.67 1.33 2yuqA9 ARG 56 HD2 -0.06 -0.02 -0.03 -0.04 3.22 3.07 2yuqA9 ARG 56 HD3 -0.03 -0.03 -0.03 -0.04 3.22 3.10 2yuqA9 VAL 57 H 0.10 0.33 0.29 -0.55 8.24 8.41 2yuqA9 VAL 57 HA 0.08 0.11 1.13 -0.75 4.13 4.69 2yuqA9 VAL 57 HB 0.17 0.01 -0.13 -0.04 2.12 2.13 2yuqA9 VAL 57 HG13 0.13 0.02 -0.40 -0.04 0.97 0.68 2yuqA9 VAL 57 HG23 0.14 -0.02 -0.20 -0.04 0.95 0.84 2yuqA9 GLN 58 H 0.18 0.44 0.27 -0.55 8.47 8.82 2yuqA9 GLN 58 HA 0.15 0.36 1.14 -0.75 4.36 5.26 2yuqA9 GLN 58 HB2 0.10 -0.03 -0.08 -0.04 2.15 2.09 2yuqA9 GLN 58 HB3 0.16 -0.06 0.16 -0.04 2.02 2.23 2yuqA9 GLN 58 HG2 0.11 0.17 -0.23 -0.04 2.40 2.41 2yuqA9 GLN 58 HG3 0.08 0.09 -0.29 -0.04 2.39 2.23 2yuqA9 GLN 58 HE21 0.06 0.02 -0.11 -0.04 6.97 6.90 2yuqA9 GLN 58 HE22 0.04 -0.05 -0.03 -0.04 7.69 7.61 2yuqA9 ASP 59 H 0.20 0.45 0.16 -0.55 8.40 8.66 2yuqA9 ASP 59 HA 0.00 0.11 0.41 -0.75 4.63 4.40 2yuqA9 ASP 59 HB2 0.01 -0.14 0.14 -0.04 2.71 2.68 2yuqA9 ASP 59 HB3 0.33 0.10 0.08 -0.04 2.70 3.18 2yuqA9 ARG 60 H -0.12 0.18 0.20 -0.55 8.46 8.16 2yuqA9 ARG 60 HA -0.18 0.15 0.41 -0.75 4.34 3.96 2yuqA9 ARG 60 HB2 -0.16 0.05 0.09 -0.04 1.90 1.84 2yuqA9 ARG 60 HB3 -0.02 0.05 0.14 -0.04 1.80 1.92 2yuqA9 ARG 60 HG2 -0.08 -0.07 0.13 -0.04 1.67 1.61 2yuqA9 ARG 60 HG3 -0.08 0.02 -0.12 -0.04 1.67 1.45 2yuqA9 ARG 60 HD2 -0.05 0.03 -0.00 -0.04 3.22 3.15 2yuqA9 ARG 60 HD3 -0.01 0.02 0.04 -0.04 3.22 3.23 2yuqA9 ASN 61 H -0.14 -0.09 -0.41 -0.55 8.53 7.35 2yuqA9 ASN 61 HA -0.15 0.16 0.52 -0.75 4.76 4.54 2yuqA9 ASN 61 HB2 -0.71 -0.15 0.06 -0.04 2.88 2.04 2yuqA9 ASN 61 HB3 -0.41 0.06 0.01 -0.04 2.79 2.41 2yuqA9 ASN 61 HD21 -0.06 0.04 0.01 -0.04 7.03 6.99 2yuqA9 ASN 61 HD22 -0.02 0.02 -0.01 -0.04 7.74 7.68 2yuqA9 GLY 62 H -0.19 -0.01 -0.17 -0.55 8.43 7.52 2yuqA9 GLY 62 HA2 -0.02 0.09 0.20 -0.51 4.01 3.77 2yuqA9 GLY 62 HA3 -0.03 0.20 0.82 -0.51 4.01 4.49 2yuqA9 HIS 63 H -0.33 -0.14 0.06 -0.55 8.41 7.45 2yuqA9 HIS 63 HA 0.03 0.19 0.64 -0.75 4.63 4.74 2yuqA9 HIS 63 HB2 0.07 -0.05 0.02 -0.04 3.26 3.26 2yuqA9 HIS 63 HB3 0.04 0.09 0.15 -0.04 3.20 3.44 2yuqA9 HIS 63 HD2 0.02 0.07 -0.31 -0.04 6.97 6.71 2yuqA9 HIS 63 HE1 0.03 0.02 -0.02 -0.04 7.75 7.74 2yuqA9 GLU 64 H 0.12 0.22 0.22 -0.55 8.60 8.62 2yuqA9 GLU 64 HA 0.11 0.26 0.95 -0.75 4.29 4.85 2yuqA9 GLU 64 HB2 0.00 -0.02 -0.01 -0.04 2.09 2.02 2yuqA9 GLU 64 HB3 0.02 -0.00 0.15 -0.04 1.99 2.11 2yuqA9 GLU 64 HG2 0.07 0.02 -0.20 -0.04 2.34 2.20 2yuqA9 GLU 64 HG3 0.08 -0.09 -0.72 -0.04 2.34 1.56 2yuqA9 GLY 65 H -0.00 0.29 0.25 -0.55 8.43 8.42 2yuqA9 GLY 65 HA2 -0.16 0.15 0.21 -0.51 4.01 3.70 2yuqA9 GLY 65 HA3 0.01 0.06 0.08 -0.51 4.01 3.65 2yuqA9 TYR 66 H -0.03 0.63 0.36 -0.55 8.29 8.70 2yuqA9 TYR 66 HA 0.13 0.16 0.64 -0.75 4.56 4.74 2yuqA9 TYR 66 HB2 -0.19 0.04 0.20 -0.04 3.06 3.07 2yuqA9 TYR 66 HB3 -0.14 -0.04 -0.02 -0.04 2.98 2.73 2yuqA9 TYR 66 HD2 0.01 0.04 -0.11 -0.04 7.15 7.05 2yuqA9 TYR 66 HE2 0.02 -0.02 -0.05 -0.04 6.85 6.76 2yuqA9 VAL 67 H 0.30 0.64 0.36 -0.55 8.24 8.99 2yuqA9 VAL 67 HA 0.08 0.21 0.94 -0.75 4.13 4.60 2yuqA9 VAL 67 HB -0.09 0.02 -0.02 -0.04 2.12 1.99 2yuqA9 VAL 67 HG13 0.07 -0.03 -0.26 -0.04 0.97 0.71 2yuqA9 VAL 67 HG23 0.10 0.00 -0.03 -0.04 0.95 0.98 2yuqA9 PRO 68 HA -0.65 0.29 0.65 -0.51 4.44 4.22 2yuqA9 PRO 68 HB2 -0.40 -0.10 0.13 -0.04 2.28 1.87 2yuqA9 PRO 68 HB3 -0.67 0.08 0.17 -0.04 2.02 1.56 2yuqA9 PRO 68 HG2 -0.95 -0.06 0.21 -0.04 2.03 1.19 2yuqA9 PRO 68 HG3 -1.23 0.08 0.14 -0.04 2.03 0.99 2yuqA9 PRO 68 HD2 -0.61 0.08 0.24 -0.04 3.68 3.35 2yuqA9 PRO 68 HD3 -0.59 0.21 0.24 -0.04 3.65 3.46 2yuqA9 SER 69 H -0.43 0.64 0.31 -0.55 8.46 8.43 2yuqA9 SER 69 HA -0.36 0.00 0.31 -0.75 4.49 3.68 2yuqA9 SER 69 HB2 -1.33 0.01 0.04 -0.04 3.95 2.62 2yuqA9 SER 69 HB3 -1.05 0.04 -0.01 -0.04 3.93 2.86 2yuqA9 SER 70 H -0.29 0.03 -0.29 -0.55 8.46 7.36 2yuqA9 SER 70 HA -0.14 0.08 0.32 -0.75 4.49 4.01 2yuqA9 SER 70 HB2 0.01 0.03 -0.05 -0.04 3.95 3.90 2yuqA9 SER 70 HB3 -0.11 0.00 0.08 -0.04 3.93 3.86 2yuqA9 TYR 71 H 0.18 0.25 -0.28 -0.55 8.29 7.89 2yuqA9 TYR 71 HA 0.08 -0.02 0.52 -0.75 4.56 4.39 2yuqA9 TYR 71 HB2 -0.09 0.20 0.17 -0.04 3.06 3.30 2yuqA9 TYR 71 HB3 0.01 -0.13 0.08 -0.04 2.98 2.89 2yuqA9 TYR 71 HD2 0.03 0.06 0.03 -0.04 7.15 7.23 2yuqA9 TYR 71 HE2 0.06 0.00 -0.16 -0.04 6.85 6.71 2yuqA9 LEU 72 H 0.01 0.17 -0.12 -0.55 8.37 7.89 2yuqA9 LEU 72 HA 0.02 0.07 0.25 -0.75 4.35 3.94 2yuqA9 LEU 72 HB2 0.01 0.05 0.03 -0.04 1.64 1.69 2yuqA9 LEU 72 HB3 0.14 -0.05 -0.15 -0.04 1.64 1.54 2yuqA9 LEU 72 HG -0.01 -0.02 -0.16 -0.04 1.64 1.42 2yuqA9 LEU 72 HD13 0.22 -0.01 -0.23 -0.04 0.93 0.87 2yuqA9 LEU 72 HD23 -0.10 -0.03 -0.30 -0.04 0.89 0.42 2yuqA9 VAL 73 H 0.02 0.30 0.35 -0.55 8.24 8.36 2yuqA9 VAL 73 HA -0.01 0.18 0.90 -0.75 4.13 4.45 2yuqA9 VAL 73 HB -0.02 -0.03 0.05 -0.04 2.12 2.07 2yuqA9 VAL 73 HG13 -0.04 0.07 -0.28 -0.04 0.97 0.68 2yuqA9 VAL 73 HG23 -0.02 -0.04 -0.12 -0.04 0.95 0.73 2yuqA9 GLU 74 H 0.03 0.17 0.10 -0.55 8.60 8.36 2yuqA9 GLU 74 HA 0.05 0.06 0.51 -0.75 4.29 4.15 2yuqA9 GLU 74 HB2 0.08 -0.01 0.10 -0.04 2.09 2.21 2yuqA9 GLU 74 HB3 0.03 -0.01 0.10 -0.04 1.99 2.07 2yuqA9 GLU 74 HG2 0.02 0.12 -0.10 -0.04 2.34 2.34 2yuqA9 GLU 74 HG3 0.06 -0.03 -0.03 -0.04 2.34 2.30 2yuqA9 LYS 75 H -0.01 0.37 0.39 -0.55 8.42 8.61 2yuqA9 LYS 75 HA -0.02 -0.07 0.37 -0.75 4.32 3.84 2yuqA9 LYS 75 HB2 -0.06 -0.04 0.13 -0.04 1.87 1.86 2yuqA9 LYS 75 HB3 -0.04 0.01 0.27 -0.04 1.79 1.98 2yuqA9 LYS 75 HG2 -0.03 -0.10 0.00 -0.04 1.46 1.29 2yuqA9 LYS 75 HG3 -0.01 0.28 -0.29 -0.04 1.46 1.40 2yuqA9 LYS 75 HD2 -0.02 0.00 -0.00 -0.04 1.69 1.64 2yuqA9 LYS 75 HD3 -0.04 -0.07 -0.03 -0.04 1.68 1.50 2yuqA9 LYS 75 HE2 0.00 -0.08 -0.02 -0.04 2.99 2.86 2yuqA9 LYS 75 HE3 0.01 0.10 -0.03 -0.04 2.99 3.02 2yuqA9 SER 76 H -0.01 0.01 0.26 -0.55 8.46 8.17 2yuqA9 SER 76 HA 0.00 0.04 0.41 -0.75 4.49 4.18 2yuqA9 SER 76 HB2 -0.01 -0.07 0.16 -0.04 3.95 3.99 2yuqA9 SER 76 HB3 -0.00 0.05 0.06 -0.04 3.93 4.00 2yuqA9 PRO 77 HA 0.01 0.11 0.40 -0.51 4.44 4.45 2yuqA9 PRO 77 HB2 0.01 -0.01 0.07 -0.04 2.28 2.31 2yuqA9 PRO 77 HB3 0.01 0.05 0.13 -0.04 2.02 2.16 2yuqA9 PRO 77 HG2 0.01 -0.01 -0.07 -0.04 2.03 1.92 2yuqA9 PRO 77 HG3 0.01 0.03 0.04 -0.04 2.03 2.07 2yuqA9 PRO 77 HD2 0.00 0.05 0.19 -0.04 3.68 3.88 2yuqA9 PRO 77 HD3 0.00 0.17 0.18 -0.04 3.65 3.96 2yuqA9 ASN 78 H 0.01 0.14 0.13 -0.55 8.53 8.27 2yuqA9 ASN 78 HA 0.02 0.22 0.94 -0.75 4.76 5.18 2yuqA9 ASN 78 HB2 0.02 -0.04 0.14 -0.04 2.88 2.96 2yuqA9 ASN 78 HB3 0.03 -0.01 0.00 -0.04 2.79 2.77 2yuqA9 ASN 78 HD21 0.02 -0.05 -0.00 -0.04 7.03 6.96 2yuqA9 ASN 78 HD22 0.03 0.07 -0.06 -0.04 7.74 7.73 2yuqA9 ASN 79 H 0.03 0.34 0.11 -0.55 8.53 8.45 2yuqA9 ASN 79 HA 0.02 0.10 0.75 -0.75 4.76 4.87 2yuqA9 ASN 79 HB2 0.02 -0.01 -0.00 -0.04 2.88 2.84 2yuqA9 ASN 79 HB3 0.02 0.08 -0.16 -0.04 2.79 2.69 2yuqA9 ASN 79 HD21 0.01 -0.01 -0.08 -0.04 7.03 6.92 2yuqA9 ASN 79 HD22 0.01 0.02 -0.07 -0.04 7.74 7.66 2yuqA9 LEU 80 H 0.03 0.17 0.12 -0.55 8.37 8.14 2yuqA9 LEU 80 HA 0.04 0.03 0.35 -0.75 4.35 4.01 2yuqA9 LEU 80 HB2 0.04 -0.01 -0.04 -0.04 1.64 1.59 2yuqA9 LEU 80 HB3 0.06 0.18 0.07 -0.04 1.64 1.91 2yuqA9 LEU 80 HG 0.13 -0.06 0.14 -0.04 1.64 1.82 2yuqA9 LEU 80 HD13 0.05 0.00 0.04 -0.04 0.93 0.98 2yuqA9 LEU 80 HD23 0.08 0.01 0.03 -0.04 0.89 0.97 2yuqA9 GLU 81 H 0.04 0.07 -0.30 -0.55 8.60 7.86 2yuqA9 GLU 81 HA 0.09 0.24 0.70 -0.75 4.29 4.56 2yuqA9 GLU 81 HB2 0.06 0.07 0.16 -0.04 2.09 2.34 2yuqA9 GLU 81 HB3 0.05 0.02 -0.05 -0.04 1.99 1.98 2yuqA9 GLU 81 HG2 0.03 -0.07 -0.13 -0.04 2.34 2.13 2yuqA9 GLU 81 HG3 0.03 0.02 -0.11 -0.04 2.34 2.24 2yuqA9 THR 82 H 0.05 0.22 -0.72 -0.55 8.28 7.28 2yuqA9 THR 82 HA -0.04 0.16 0.54 -0.75 4.39 4.30 2yuqA9 THR 82 HB -0.22 0.03 0.01 -0.04 4.32 4.10 2yuqA9 THR 82 HG23 -0.11 0.01 0.07 -0.04 1.22 1.15 2yuqA9 TYR 83 H 0.14 0.10 -0.65 -0.55 8.29 7.33 2yuqA9 TYR 83 HA 0.03 0.18 0.90 -0.75 4.56 4.93 2yuqA9 TYR 83 HB2 0.05 0.02 0.03 -0.04 3.06 3.12 2yuqA9 TYR 83 HB3 0.07 -0.01 -0.11 -0.04 2.98 2.89 2yuqA9 TYR 83 HD2 0.03 0.02 -0.04 -0.04 7.15 7.11 2yuqA9 TYR 83 HE2 0.02 -0.01 -0.03 -0.04 6.85 6.79 2yuqA9 GLU 84 H 0.16 0.23 0.04 -0.55 8.60 8.47 2yuqA9 GLU 84 HA 0.19 0.15 0.91 -0.75 4.29 4.78 2yuqA9 GLU 84 HB2 0.00 0.01 0.11 -0.04 2.09 2.17 2yuqA9 GLU 84 HB3 -0.06 -0.01 -0.01 -0.04 1.99 1.88 2yuqA9 GLU 84 HG2 0.07 0.11 -0.14 -0.04 2.34 2.34 2yuqA9 GLU 84 HG3 0.02 -0.01 -0.30 -0.04 2.34 2.02 2yuqA9 TRP 85 H 0.50 0.18 -0.04 -0.55 7.97 8.07 2yuqA9 TRP 85 HA 0.04 0.07 0.15 -0.75 4.62 4.12 2yuqA9 TRP 85 HB2 0.01 0.03 0.06 -0.04 3.23 3.28 2yuqA9 TRP 85 HB3 0.02 0.02 0.06 -0.04 3.23 3.28 2yuqA9 TRP 85 HD1 0.03 0.00 0.05 -0.04 7.22 7.26 2yuqA9 TRP 85 HE1 0.02 0.03 -0.00 -0.04 10.20 10.20 2yuqA9 TRP 85 HE3 0.01 -0.00 0.01 -0.04 7.59 7.57 2yuqA9 TRP 85 HZ2 0.01 0.01 -0.01 -0.04 7.44 7.42 2yuqA9 TRP 85 HZ3 0.01 -0.01 0.00 -0.04 7.13 7.09 2yuqA9 TRP 85 HH2 0.01 -0.00 -0.00 -0.04 7.19 7.15