============================================================================= 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 -2.644 -9.809 -7.397 -99.200 -91.000 TRP6 15 1.020 -0.714 -8.452 -7.430 -99.200 -91.000 TYR 26 0.840 -10.785 7.251 -12.925 -99.200 -91.000 TYR 28 0.840 -0.965 9.178 -11.495 -99.200 -91.000 TYR 44 0.840 -0.684 -1.614 -9.831 -99.200 -91.000 HIS 53 0.900 -4.724 13.968 1.366 -99.200 -91.000 TRP 54 1.040 0.623 12.598 -2.063 -99.200 -91.000 TRP6 54 1.020 0.018 12.649 -4.343 -99.200 -91.000 TRP 55 1.040 -2.930 5.005 0.792 -99.200 -91.000 TRP6 55 1.020 -4.706 3.459 0.655 -99.200 -91.000 HIS 63 0.900 8.426 -1.672 -12.620 -99.200 -91.000 TYR 66 0.840 5.940 8.381 -1.668 -99.200 -91.000 TYR 71 0.840 -6.003 8.248 -10.846 -99.200 -91.000 TYR 83 0.840 -17.808 -5.565 -17.349 -99.200 -91.000 TRP 85 1.040 -24.729 -9.446 -21.754 -99.200 -91.000 TRP6 85 1.020 -26.288 -10.354 -23.274 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yuqA7 GLY 1 HA2 0.00 -0.03 0.14 -0.51 4.01 3.61 2yuqA7 GLY 1 HA3 0.00 -0.06 0.17 -0.51 4.01 3.61 2yuqA7 SER 2 H 0.00 0.17 0.08 -0.55 8.46 8.16 2yuqA7 SER 2 HA 0.00 0.14 0.77 -0.75 4.49 4.64 2yuqA7 SER 2 HB2 0.00 -0.05 0.02 -0.04 3.95 3.88 2yuqA7 SER 2 HB3 0.00 -0.01 -0.02 -0.04 3.93 3.87 2yuqA7 SER 3 H 0.00 0.30 0.19 -0.55 8.46 8.40 2yuqA7 SER 3 HA 0.00 0.14 0.57 -0.75 4.49 4.45 2yuqA7 SER 3 HB2 0.00 -0.00 -0.13 -0.04 3.95 3.78 2yuqA7 SER 3 HB3 0.00 -0.05 0.05 -0.04 3.93 3.88 2yuqA7 GLY 4 H 0.00 0.18 -0.02 -0.55 8.43 8.04 2yuqA7 GLY 4 HA2 -0.00 0.03 0.36 -0.51 4.01 3.89 2yuqA7 GLY 4 HA3 -0.00 0.14 0.65 -0.51 4.01 4.30 2yuqA7 SER 5 H 0.00 0.20 0.05 -0.55 8.46 8.16 2yuqA7 SER 5 HA -0.00 0.15 0.94 -0.75 4.49 4.83 2yuqA7 SER 5 HB2 -0.00 0.00 0.01 -0.04 3.95 3.92 2yuqA7 SER 5 HB3 -0.00 0.01 -0.02 -0.04 3.93 3.88 2yuqA7 SER 6 H -0.00 0.05 0.12 -0.55 8.46 8.08 2yuqA7 SER 6 HA 0.00 0.24 0.86 -0.75 4.49 4.84 2yuqA7 SER 6 HB2 -0.00 -0.12 0.09 -0.04 3.95 3.88 2yuqA7 SER 6 HB3 0.00 0.05 -0.03 -0.04 3.93 3.91 2yuqA7 GLY 7 H -0.00 0.03 0.14 -0.55 8.43 8.05 2yuqA7 GLY 7 HA2 -0.00 -0.01 0.41 -0.51 4.01 3.90 2yuqA7 GLY 7 HA3 -0.00 0.07 0.33 -0.51 4.01 3.90 2yuqA7 GLU 8 H -0.00 0.02 0.06 -0.55 8.60 8.13 2yuqA7 GLU 8 HA 0.00 0.11 0.44 -0.75 4.29 4.08 2yuqA7 GLU 8 HB2 -0.00 -0.04 0.11 -0.04 2.09 2.12 2yuqA7 GLU 8 HB3 0.00 0.04 -0.10 -0.04 1.99 1.90 2yuqA7 GLU 8 HG2 -0.00 -0.00 -0.01 -0.04 2.34 2.29 2yuqA7 GLU 8 HG3 0.00 0.05 -0.01 -0.04 2.34 2.33 2yuqA7 ASP 9 H 0.00 0.18 0.17 -0.55 8.40 8.20 2yuqA7 ASP 9 HA 0.00 0.16 0.91 -0.75 4.63 4.94 2yuqA7 ASP 9 HB2 0.01 0.00 0.20 -0.04 2.71 2.87 2yuqA7 ASP 9 HB3 0.01 -0.02 -0.00 -0.04 2.70 2.64 2yuqA7 ASN 10 H 0.00 0.23 0.02 -0.55 8.53 8.23 2yuqA7 ASN 10 HA 0.00 0.16 0.91 -0.75 4.76 5.08 2yuqA7 ASN 10 HB2 -0.00 0.00 0.15 -0.04 2.88 2.98 2yuqA7 ASN 10 HB3 -0.00 0.07 0.01 -0.04 2.79 2.82 2yuqA7 ASN 10 HD21 -0.00 0.03 -0.03 -0.04 7.03 6.98 2yuqA7 ASN 10 HD22 -0.00 -0.03 -0.12 -0.04 7.74 7.55 2yuqA7 ARG 11 H 0.01 0.18 0.03 -0.55 8.46 8.13 2yuqA7 ARG 11 HA 0.01 0.03 0.44 -0.75 4.34 4.06 2yuqA7 ARG 11 HB2 0.01 -0.01 0.07 -0.04 1.90 1.94 2yuqA7 ARG 11 HB3 0.01 0.00 0.08 -0.04 1.80 1.85 2yuqA7 ARG 11 HG2 0.02 -0.01 0.02 -0.04 1.67 1.66 2yuqA7 ARG 11 HG3 0.02 -0.01 -0.02 -0.04 1.67 1.62 2yuqA7 ARG 11 HD2 0.02 -0.01 -0.14 -0.04 3.22 3.04 2yuqA7 ARG 11 HD3 0.02 0.08 -0.54 -0.04 3.22 2.73 2yuqA7 ARG 12 H 0.01 0.19 0.20 -0.55 8.46 8.31 2yuqA7 ARG 12 HA 0.01 0.10 0.62 -0.75 4.34 4.32 2yuqA7 ARG 12 HB2 -0.00 0.05 -0.25 -0.04 1.90 1.66 2yuqA7 ARG 12 HB3 -0.01 -0.03 0.02 -0.04 1.80 1.74 2yuqA7 ARG 12 HG2 -0.01 0.25 -0.05 -0.04 1.67 1.82 2yuqA7 ARG 12 HG3 -0.00 -0.06 0.08 -0.04 1.67 1.65 2yuqA7 ARG 12 HD2 -0.01 -0.05 -0.03 -0.04 3.22 3.09 2yuqA7 ARG 12 HD3 -0.02 0.02 -0.02 -0.04 3.22 3.15 2yuqA7 PRO 13 HA 0.05 0.02 0.43 -0.51 4.44 4.43 2yuqA7 PRO 13 HB2 0.07 0.11 -0.01 -0.04 2.28 2.41 2yuqA7 PRO 13 HB3 0.06 0.01 0.08 -0.04 2.02 2.12 2yuqA7 PRO 13 HG2 0.02 0.09 -0.02 -0.04 2.03 2.08 2yuqA7 PRO 13 HG3 0.03 0.02 0.04 -0.04 2.03 2.08 2yuqA7 PRO 13 HD2 0.01 0.12 0.21 -0.04 3.68 3.97 2yuqA7 PRO 13 HD3 0.02 0.12 0.12 -0.04 3.65 3.87 2yuqA7 LEU 14 H 0.08 -0.02 0.18 -0.55 8.37 8.06 2yuqA7 LEU 14 HA -0.14 0.24 0.91 -0.75 4.35 4.61 2yuqA7 LEU 14 HB2 -0.53 -0.05 0.05 -0.04 1.64 1.07 2yuqA7 LEU 14 HB3 -0.35 0.03 0.07 -0.04 1.64 1.35 2yuqA7 LEU 14 HG -0.07 -0.00 0.01 -0.04 1.64 1.54 2yuqA7 LEU 14 HD13 -0.04 0.06 -0.16 -0.04 0.93 0.75 2yuqA7 LEU 14 HD23 0.13 -0.02 0.09 -0.04 0.89 1.04 2yuqA7 TRP 15 H 0.23 -0.09 0.12 -0.55 7.97 7.68 2yuqA7 TRP 15 HA -0.01 0.19 0.63 -0.75 4.62 4.67 2yuqA7 TRP 15 HB2 -0.00 0.06 0.00 -0.04 3.23 3.25 2yuqA7 TRP 15 HB3 -0.01 -0.03 0.12 -0.04 3.23 3.27 2yuqA7 TRP 15 HD1 -0.01 -0.04 0.05 -0.04 7.22 7.18 2yuqA7 TRP 15 HE1 -0.03 -0.02 -0.02 -0.04 10.20 10.09 2yuqA7 TRP 15 HE3 -0.02 0.01 -0.04 -0.04 7.59 7.50 2yuqA7 TRP 15 HZ2 -0.16 0.04 -0.13 -0.04 7.44 7.15 2yuqA7 TRP 15 HZ3 -0.04 0.07 -0.06 -0.04 7.13 7.05 2yuqA7 TRP 15 HH2 -0.18 -0.01 -0.13 -0.04 7.19 6.84 2yuqA7 GLU 16 H 0.30 0.10 0.10 -0.55 8.60 8.55 2yuqA7 GLU 16 HA 0.08 0.23 0.64 -0.75 4.29 4.49 2yuqA7 GLU 16 HB2 0.11 -0.00 0.05 -0.04 2.09 2.20 2yuqA7 GLU 16 HB3 0.06 -0.12 -0.08 -0.04 1.99 1.81 2yuqA7 GLU 16 HG2 0.05 0.07 -0.03 -0.04 2.34 2.38 2yuqA7 GLU 16 HG3 0.07 0.01 -0.04 -0.04 2.34 2.34 2yuqA7 PRO 17 HA 0.05 0.13 0.41 -0.51 4.44 4.51 2yuqA7 PRO 17 HB2 0.02 0.03 -0.01 -0.04 2.28 2.29 2yuqA7 PRO 17 HB3 0.03 0.05 0.10 -0.04 2.02 2.16 2yuqA7 PRO 17 HG2 0.03 0.01 0.05 -0.04 2.03 2.07 2yuqA7 PRO 17 HG3 0.03 0.07 0.06 -0.04 2.03 2.15 2yuqA7 PRO 17 HD2 0.04 0.06 0.20 -0.04 3.68 3.94 2yuqA7 PRO 17 HD3 0.05 0.25 0.19 -0.04 3.65 4.09 2yuqA7 GLU 18 H 0.04 0.09 -0.31 -0.55 8.60 7.87 2yuqA7 GLU 18 HA 0.01 0.24 0.81 -0.75 4.29 4.59 2yuqA7 GLU 18 HB2 0.01 0.01 0.14 -0.04 2.09 2.21 2yuqA7 GLU 18 HB3 0.01 -0.00 -0.02 -0.04 1.99 1.94 2yuqA7 GLU 18 HG2 0.02 -0.05 -0.05 -0.04 2.34 2.23 2yuqA7 GLU 18 HG3 0.01 0.01 0.07 -0.04 2.34 2.39 2yuqA7 GLU 19 H 0.03 0.38 -0.52 -0.55 8.60 7.94 2yuqA7 GLU 19 HA 0.00 0.14 0.84 -0.75 4.29 4.51 2yuqA7 GLU 19 HB2 0.08 0.00 0.02 -0.04 2.09 2.15 2yuqA7 GLU 19 HB3 0.05 0.06 -0.08 -0.04 1.99 1.97 2yuqA7 GLU 19 HG2 0.04 -0.03 -0.42 -0.04 2.34 1.89 2yuqA7 GLU 19 HG3 0.08 -0.04 -0.06 -0.04 2.34 2.28 2yuqA7 THR 20 H -0.03 0.15 0.07 -0.55 8.28 7.92 2yuqA7 THR 20 HA -0.05 0.06 0.44 -0.75 4.39 4.08 2yuqA7 THR 20 HB -0.09 0.02 0.15 -0.04 4.32 4.35 2yuqA7 THR 20 HG23 -0.09 -0.01 -0.09 -0.04 1.22 0.99 2yuqA7 VAL 21 H -0.09 0.21 0.33 -0.55 8.24 8.14 2yuqA7 VAL 21 HA -0.25 0.31 1.20 -0.75 4.13 4.63 2yuqA7 VAL 21 HB -0.23 0.01 0.16 -0.04 2.12 2.02 2yuqA7 VAL 21 HG13 -0.63 -0.02 -0.04 -0.04 0.97 0.23 2yuqA7 VAL 21 HG23 -0.46 0.05 -0.13 -0.04 0.95 0.37 2yuqA7 VAL 22 H -0.15 0.63 0.42 -0.55 8.24 8.59 2yuqA7 VAL 22 HA -0.00 0.35 1.10 -0.75 4.13 4.81 2yuqA7 VAL 22 HB 0.09 -0.10 -0.05 -0.04 2.12 2.03 2yuqA7 VAL 22 HG13 0.20 0.00 -0.43 -0.04 0.97 0.70 2yuqA7 VAL 22 HG23 0.07 -0.01 -0.10 -0.04 0.95 0.87 2yuqA7 ILE 23 H 0.02 0.40 0.38 -0.55 8.25 8.50 2yuqA7 ILE 23 HA 0.11 0.38 1.04 -0.75 4.18 4.95 2yuqA7 ILE 23 HB 0.00 0.01 0.00 -0.04 1.89 1.86 2yuqA7 ILE 23 HG12 -0.00 -0.01 -0.24 -0.04 1.49 1.20 2yuqA7 ILE 23 HG13 -0.02 -0.10 -0.37 -0.04 1.21 0.68 2yuqA7 ILE 23 HG23 0.05 -0.01 -0.11 -0.04 0.93 0.82 2yuqA7 ILE 23 HD13 -0.01 0.01 -0.08 -0.04 0.88 0.76 2yuqA7 ALA 24 H 0.12 0.40 0.22 -0.55 8.40 8.60 2yuqA7 ALA 24 HA 0.04 0.26 0.47 -0.75 4.34 4.36 2yuqA7 ALA 24 HB3 0.10 0.08 -0.05 -0.04 1.41 1.49 2yuqA7 LEU 25 H -0.11 0.60 0.35 -0.55 8.37 8.66 2yuqA7 LEU 25 HA -0.28 0.06 0.52 -0.75 4.35 3.90 2yuqA7 LEU 25 HB2 -0.78 -0.06 0.16 -0.04 1.64 0.92 2yuqA7 LEU 25 HB3 -0.92 -0.05 0.07 -0.04 1.64 0.69 2yuqA7 LEU 25 HG -0.16 0.28 0.13 -0.04 1.64 1.84 2yuqA7 LEU 25 HD13 -0.13 -0.01 0.04 -0.04 0.93 0.80 2yuqA7 LEU 25 HD23 -0.17 -0.03 0.00 -0.04 0.89 0.65 2yuqA7 TYR 26 H -0.18 0.11 -0.01 -0.55 8.29 7.65 2yuqA7 TYR 26 HA -0.00 0.20 0.86 -0.75 4.56 4.86 2yuqA7 TYR 26 HB2 -0.34 -0.03 -0.09 -0.04 3.06 2.56 2yuqA7 TYR 26 HB3 -0.04 0.04 -0.02 -0.04 2.98 2.92 2yuqA7 TYR 26 HD2 -0.66 -0.01 -0.04 -0.04 7.15 6.40 2yuqA7 TYR 26 HE2 -0.19 0.03 -0.06 -0.04 6.85 6.59 2yuqA7 ASP 27 H 0.19 0.17 0.04 -0.55 8.40 8.26 2yuqA7 ASP 27 HA 0.21 -0.01 0.19 -0.75 4.63 4.27 2yuqA7 ASP 27 HB2 0.12 0.14 0.09 -0.04 2.71 3.02 2yuqA7 ASP 27 HB3 0.13 -0.13 0.18 -0.04 2.70 2.83 2yuqA7 TYR 28 H 0.38 0.12 0.16 -0.55 8.29 8.40 2yuqA7 TYR 28 HA 0.17 0.05 0.50 -0.75 4.56 4.54 2yuqA7 TYR 28 HB2 -0.02 0.04 0.13 -0.04 3.06 3.16 2yuqA7 TYR 28 HB3 0.01 -0.24 0.16 -0.04 2.98 2.86 2yuqA7 TYR 28 HD2 -0.26 0.00 0.05 -0.04 7.15 6.90 2yuqA7 TYR 28 HE2 -0.07 -0.01 0.00 -0.04 6.85 6.72 2yuqA7 GLN 29 H -0.92 0.19 0.23 -0.55 8.47 7.42 2yuqA7 GLN 29 HA -0.10 0.16 0.82 -0.75 4.36 4.48 2yuqA7 GLN 29 HB2 -0.09 -0.04 0.02 -0.04 2.15 2.00 2yuqA7 GLN 29 HB3 -0.06 0.12 -0.16 -0.04 2.02 1.87 2yuqA7 GLN 29 HG2 -0.25 -0.05 0.09 -0.04 2.40 2.15 2yuqA7 GLN 29 HG3 -0.17 -0.04 -0.15 -0.04 2.39 1.99 2yuqA7 GLN 29 HE21 -0.06 -0.03 -0.03 -0.04 6.97 6.80 2yuqA7 GLN 29 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.61 2yuqA7 THR 30 H -0.08 0.25 0.05 -0.55 8.28 7.96 2yuqA7 THR 30 HA -0.11 0.02 0.46 -0.75 4.39 4.01 2yuqA7 THR 30 HB -0.02 0.21 -0.14 -0.04 4.32 4.33 2yuqA7 THR 30 HG23 0.11 0.15 -0.63 -0.04 1.22 0.81 2yuqA7 ASN 31 H -0.04 0.16 0.09 -0.55 8.53 8.20 2yuqA7 ASN 31 HA -0.02 0.23 0.74 -0.75 4.76 4.96 2yuqA7 ASN 31 HB2 -0.02 0.03 0.17 -0.04 2.88 3.02 2yuqA7 ASN 31 HB3 -0.02 0.02 0.06 -0.04 2.79 2.81 2yuqA7 ASN 31 HD21 -0.02 0.00 -0.02 -0.04 7.03 6.96 2yuqA7 ASN 31 HD22 -0.02 0.02 -0.04 -0.04 7.74 7.67 2yuqA7 ASP 32 H -0.01 -0.00 -0.34 -0.55 8.40 7.50 2yuqA7 ASP 32 HA -0.02 0.24 0.85 -0.75 4.63 4.94 2yuqA7 ASP 32 HB2 -0.02 -0.08 -0.00 -0.04 2.71 2.57 2yuqA7 ASP 32 HB3 -0.02 0.02 0.10 -0.04 2.70 2.76 2yuqA7 PRO 33 HA -0.03 0.18 0.46 -0.51 4.44 4.55 2yuqA7 PRO 33 HB2 -0.02 0.04 -0.01 -0.04 2.28 2.24 2yuqA7 PRO 33 HB3 -0.02 0.06 0.12 -0.04 2.02 2.13 2yuqA7 PRO 33 HG2 -0.02 -0.03 0.12 -0.04 2.03 2.06 2yuqA7 PRO 33 HG3 -0.02 0.07 0.11 -0.04 2.03 2.15 2yuqA7 PRO 33 HD2 -0.02 0.03 0.27 -0.04 3.68 3.92 2yuqA7 PRO 33 HD3 -0.02 0.25 0.25 -0.04 3.65 4.09 2yuqA7 GLN 34 H -0.02 0.08 -0.06 -0.55 8.47 7.92 2yuqA7 GLN 34 HA -0.04 0.08 0.42 -0.75 4.36 4.06 2yuqA7 GLN 34 HB2 0.10 -0.01 0.05 -0.04 2.15 2.26 2yuqA7 GLN 34 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 2yuqA7 GLN 34 HG2 -0.03 -0.03 0.04 -0.04 2.40 2.34 2yuqA7 GLN 34 HG3 -0.04 0.04 -0.13 -0.04 2.39 2.22 2yuqA7 GLN 34 HE21 -0.05 -0.02 -0.00 -0.04 6.97 6.86 2yuqA7 GLN 34 HE22 -0.09 0.01 -0.02 -0.04 7.69 7.56 2yuqA7 GLU 35 H -0.01 0.07 -0.58 -0.55 8.60 7.53 2yuqA7 GLU 35 HA 0.02 0.12 0.93 -0.75 4.29 4.61 2yuqA7 GLU 35 HB2 0.04 -0.12 -0.04 -0.04 2.09 1.92 2yuqA7 GLU 35 HB3 0.13 0.12 0.05 -0.04 1.99 2.24 2yuqA7 GLU 35 HG2 -0.16 0.17 -0.03 -0.04 2.34 2.29 2yuqA7 GLU 35 HG3 -0.10 -0.18 -0.30 -0.04 2.34 1.72 2yuqA7 LEU 36 H 0.09 0.32 -0.15 -0.55 8.37 8.09 2yuqA7 LEU 36 HA 0.07 0.27 0.83 -0.75 4.35 4.78 2yuqA7 LEU 36 HB2 0.06 0.17 -0.76 -0.04 1.64 1.06 2yuqA7 LEU 36 HB3 0.06 0.04 -0.27 -0.04 1.64 1.43 2yuqA7 LEU 36 HG 0.13 0.07 -0.46 -0.04 1.64 1.34 2yuqA7 LEU 36 HD13 0.19 -0.00 -0.12 -0.04 0.93 0.95 2yuqA7 LEU 36 HD23 0.11 -0.01 -0.33 -0.04 0.89 0.62 2yuqA7 ALA 37 H 0.12 0.19 0.03 -0.55 8.40 8.19 2yuqA7 ALA 37 HA 0.21 0.04 0.50 -0.75 4.34 4.33 2yuqA7 ALA 37 HB3 0.07 -0.01 0.13 -0.04 1.41 1.55 2yuqA7 LEU 38 H 0.28 0.07 -0.00 -0.55 8.37 8.17 2yuqA7 LEU 38 HA 0.01 0.07 0.43 -0.75 4.35 4.11 2yuqA7 LEU 38 HB2 0.18 -0.07 0.08 -0.04 1.64 1.79 2yuqA7 LEU 38 HB3 -0.03 0.03 0.01 -0.04 1.64 1.61 2yuqA7 LEU 38 HG -0.07 0.05 -0.15 -0.04 1.64 1.43 2yuqA7 LEU 38 HD13 -0.09 -0.01 -0.11 -0.04 0.93 0.68 2yuqA7 LEU 38 HD23 -0.73 0.00 -0.19 -0.04 0.89 -0.07 2yuqA7 ARG 39 H 0.28 0.16 0.11 -0.55 8.46 8.45 2yuqA7 ARG 39 HA 0.17 0.18 0.92 -0.75 4.34 4.85 2yuqA7 ARG 39 HB2 0.23 0.02 -0.07 -0.04 1.90 2.04 2yuqA7 ARG 39 HB3 0.26 -0.02 -0.02 -0.04 1.80 1.98 2yuqA7 ARG 39 HG2 0.12 0.00 -0.07 -0.04 1.67 1.68 2yuqA7 ARG 39 HG3 0.13 0.11 -0.10 -0.04 1.67 1.77 2yuqA7 ARG 39 HD2 0.12 -0.00 0.06 -0.04 3.22 3.35 2yuqA7 ARG 39 HD3 0.12 -0.01 -0.03 -0.04 3.22 3.26 2yuqA7 ARG 40 H 0.14 0.12 0.06 -0.55 8.46 8.23 2yuqA7 ARG 40 HA 0.09 0.07 0.10 -0.75 4.34 3.85 2yuqA7 ARG 40 HB2 0.11 -0.18 0.09 -0.04 1.90 1.88 2yuqA7 ARG 40 HB3 0.09 0.02 0.11 -0.04 1.80 1.98 2yuqA7 ARG 40 HG2 0.05 0.04 -0.24 -0.04 1.67 1.48 2yuqA7 ARG 40 HG3 0.03 0.15 -0.03 -0.04 1.67 1.78 2yuqA7 ARG 40 HD2 0.07 -0.02 0.02 -0.04 3.22 3.25 2yuqA7 ARG 40 HD3 0.05 0.03 0.00 -0.04 3.22 3.26 2yuqA7 ASN 41 H 0.05 0.42 0.19 -0.55 8.53 8.64 2yuqA7 ASN 41 HA 0.06 0.02 0.34 -0.75 4.76 4.42 2yuqA7 ASN 41 HB2 0.07 0.14 -0.30 -0.04 2.88 2.76 2yuqA7 ASN 41 HB3 0.07 -0.03 0.26 -0.04 2.79 3.06 2yuqA7 ASN 41 HD21 0.05 -0.02 -0.16 -0.04 7.03 6.86 2yuqA7 ASN 41 HD22 0.06 0.00 -0.02 -0.04 7.74 7.74 2yuqA7 GLU 42 H 0.15 0.16 0.10 -0.55 8.60 8.46 2yuqA7 GLU 42 HA 0.13 0.11 0.80 -0.75 4.29 4.58 2yuqA7 GLU 42 HB2 0.32 0.14 -0.07 -0.04 2.09 2.44 2yuqA7 GLU 42 HB3 0.16 0.03 -0.01 -0.04 1.99 2.13 2yuqA7 GLU 42 HG2 0.12 0.21 -0.49 -0.04 2.34 2.14 2yuqA7 GLU 42 HG3 0.13 -0.10 -0.10 -0.04 2.34 2.23 2yuqA7 GLU 43 H 0.14 0.11 0.15 -0.55 8.60 8.45 2yuqA7 GLU 43 HA 0.02 0.27 0.72 -0.75 4.29 4.55 2yuqA7 GLU 43 HB2 0.01 -0.03 0.03 -0.04 2.09 2.07 2yuqA7 GLU 43 HB3 -0.57 0.01 0.08 -0.04 1.99 1.47 2yuqA7 GLU 43 HG2 -0.01 0.02 -0.02 -0.04 2.34 2.29 2yuqA7 GLU 43 HG3 0.02 -0.01 -0.09 -0.04 2.34 2.22 2yuqA7 TYR 44 H -0.29 0.37 0.40 -0.55 8.29 8.22 2yuqA7 TYR 44 HA -0.24 0.14 0.66 -0.75 4.56 4.37 2yuqA7 TYR 44 HB2 -0.06 -0.03 -0.11 -0.04 3.06 2.82 2yuqA7 TYR 44 HB3 -0.03 -0.02 -0.16 -0.04 2.98 2.72 2yuqA7 TYR 44 HD2 0.04 0.05 -0.58 -0.04 7.15 6.62 2yuqA7 TYR 44 HE2 0.10 -0.01 -0.07 -0.04 6.85 6.82 2yuqA7 CYS 45 H -0.02 0.49 0.17 -0.55 8.50 8.60 2yuqA7 CYS 45 HA -0.20 0.24 0.93 -0.75 4.58 4.80 2yuqA7 CYS 45 HB2 0.07 0.07 0.03 -0.04 2.97 3.10 2yuqA7 CYS 45 HB3 0.13 -0.03 0.03 -0.04 2.97 3.07 2yuqA7 LEU 46 H -0.08 0.39 0.21 -0.55 8.37 8.33 2yuqA7 LEU 46 HA -0.03 -0.10 0.41 -0.75 4.35 3.88 2yuqA7 LEU 46 HB2 -0.11 -0.04 -0.04 -0.04 1.64 1.40 2yuqA7 LEU 46 HB3 -0.14 0.07 0.04 -0.04 1.64 1.57 2yuqA7 LEU 46 HG -0.24 0.01 -0.49 -0.04 1.64 0.88 2yuqA7 LEU 46 HD13 -0.40 0.04 -0.16 -0.04 0.93 0.37 2yuqA7 LEU 46 HD23 -0.54 -0.01 -0.18 -0.04 0.89 0.12 2yuqA7 LEU 47 H -0.03 0.45 0.51 -0.55 8.37 8.75 2yuqA7 LEU 47 HA -0.02 0.17 0.80 -0.75 4.35 4.55 2yuqA7 LEU 47 HB2 -0.01 -0.00 0.06 -0.04 1.64 1.65 2yuqA7 LEU 47 HB3 -0.01 -0.03 -0.01 -0.04 1.64 1.55 2yuqA7 LEU 47 HG 0.03 -0.07 -0.11 -0.04 1.64 1.45 2yuqA7 LEU 47 HD13 0.02 0.00 -0.20 -0.04 0.93 0.71 2yuqA7 LEU 47 HD23 0.03 0.04 -0.07 -0.04 0.89 0.84 2yuqA7 ASP 48 H -0.07 0.51 0.34 -0.55 8.40 8.64 2yuqA7 ASP 48 HA -0.11 0.19 0.72 -0.75 4.63 4.67 2yuqA7 ASP 48 HB2 -0.02 0.15 -0.03 -0.04 2.71 2.77 2yuqA7 ASP 48 HB3 0.01 -0.03 0.05 -0.04 2.70 2.68 2yuqA7 SER 49 H -0.17 0.22 0.08 -0.55 8.46 8.04 2yuqA7 SER 49 HA -0.51 0.17 0.96 -0.75 4.49 4.36 2yuqA7 SER 49 HB2 -0.54 0.10 0.17 -0.04 3.95 3.63 2yuqA7 SER 49 HB3 -1.00 -0.00 -0.07 -0.04 3.93 2.82 2yuqA7 SER 50 H -0.01 0.05 -0.12 -0.55 8.46 7.83 2yuqA7 SER 50 HA 0.02 0.07 0.40 -0.75 4.49 4.22 2yuqA7 SER 50 HB2 0.03 0.00 0.10 -0.04 3.95 4.05 2yuqA7 SER 50 HB3 0.08 -0.04 0.09 -0.04 3.93 4.02 2yuqA7 GLU 51 H 0.17 0.03 -0.13 -0.55 8.60 8.12 2yuqA7 GLU 51 HA 0.11 0.14 0.77 -0.75 4.29 4.56 2yuqA7 GLU 51 HB2 0.25 0.22 0.13 -0.04 2.09 2.64 2yuqA7 GLU 51 HB3 0.22 -0.29 0.09 -0.04 1.99 1.96 2yuqA7 GLU 51 HG2 0.17 -0.03 0.02 -0.04 2.34 2.46 2yuqA7 GLU 51 HG3 0.11 0.04 0.02 -0.04 2.34 2.47 2yuqA7 ILE 52 H -0.01 0.02 0.16 -0.55 8.25 7.87 2yuqA7 ILE 52 HA 0.15 0.27 0.71 -0.75 4.18 4.56 2yuqA7 ILE 52 HB -0.56 -0.12 0.16 -0.04 1.89 1.33 2yuqA7 ILE 52 HG12 -0.01 0.08 -0.03 -0.04 1.49 1.49 2yuqA7 ILE 52 HG13 -0.02 -0.02 -0.04 -0.04 1.21 1.10 2yuqA7 ILE 52 HG23 -0.28 0.01 -0.08 -0.04 0.93 0.54 2yuqA7 ILE 52 HD13 -0.10 0.00 0.02 -0.04 0.88 0.77 2yuqA7 HIS 53 H -0.49 0.04 0.14 -0.55 8.41 7.55 2yuqA7 HIS 53 HA -0.46 0.10 0.48 -0.75 4.63 4.00 2yuqA7 HIS 53 HB2 -0.84 -0.00 0.06 -0.04 3.26 2.44 2yuqA7 HIS 53 HB3 -0.77 0.02 0.08 -0.04 3.20 2.49 2yuqA7 HIS 53 HD2 -0.11 -0.01 0.09 -0.04 6.97 6.90 2yuqA7 HIS 53 HE1 -0.11 0.04 0.01 -0.04 7.75 7.64 2yuqA7 TRP 54 H 0.03 -0.02 -0.19 -0.55 7.97 7.24 2yuqA7 TRP 54 HA 0.03 0.28 0.85 -0.75 4.62 5.03 2yuqA7 TRP 54 HB2 -0.04 -0.06 0.04 -0.04 3.23 3.13 2yuqA7 TRP 54 HB3 0.02 0.03 -0.08 -0.04 3.23 3.15 2yuqA7 TRP 54 HD1 -0.04 -0.02 -0.02 -0.04 7.22 7.10 2yuqA7 TRP 54 HE1 -0.05 0.02 -0.05 -0.04 10.20 10.09 2yuqA7 TRP 54 HE3 -0.02 0.02 -0.46 -0.04 7.59 7.08 2yuqA7 TRP 54 HZ2 -0.04 0.01 -0.05 -0.04 7.44 7.32 2yuqA7 TRP 54 HZ3 -0.13 0.02 -0.09 -0.04 7.13 6.89 2yuqA7 TRP 54 HH2 -0.02 0.01 -0.04 -0.04 7.19 7.10 2yuqA7 TRP 55 H 0.43 0.75 0.34 -0.55 7.97 8.94 2yuqA7 TRP 55 HA 0.14 0.18 0.97 -0.75 4.62 5.16 2yuqA7 TRP 55 HB2 0.05 0.01 0.03 -0.04 3.23 3.27 2yuqA7 TRP 55 HB3 0.04 -0.01 -0.11 -0.04 3.23 3.11 2yuqA7 TRP 55 HD1 0.04 0.17 -0.38 -0.04 7.22 7.02 2yuqA7 TRP 55 HE1 -0.03 0.12 0.13 -0.04 10.20 10.38 2yuqA7 TRP 55 HE3 -0.01 -0.07 -0.13 -0.04 7.59 7.34 2yuqA7 TRP 55 HZ2 -0.03 -0.00 -0.01 -0.04 7.44 7.36 2yuqA7 TRP 55 HZ3 -0.03 -0.05 -0.16 -0.04 7.13 6.86 2yuqA7 TRP 55 HH2 -0.03 -0.02 -0.05 -0.04 7.19 7.05 2yuqA7 ARG 56 H 0.16 0.46 0.26 -0.55 8.46 8.79 2yuqA7 ARG 56 HA 0.12 0.22 0.84 -0.75 4.34 4.76 2yuqA7 ARG 56 HB2 0.20 -0.02 0.02 -0.04 1.90 2.06 2yuqA7 ARG 56 HB3 0.05 -0.08 0.27 -0.04 1.80 2.00 2yuqA7 ARG 56 HG2 -0.02 0.01 -0.15 -0.04 1.67 1.47 2yuqA7 ARG 56 HG3 -0.14 -0.00 -0.06 -0.04 1.67 1.42 2yuqA7 ARG 56 HD2 -0.00 -0.02 -0.04 -0.04 3.22 3.12 2yuqA7 ARG 56 HD3 -0.01 -0.01 -0.05 -0.04 3.22 3.12 2yuqA7 VAL 57 H 0.07 0.37 0.20 -0.55 8.24 8.33 2yuqA7 VAL 57 HA 0.04 0.01 0.98 -0.75 4.13 4.41 2yuqA7 VAL 57 HB 0.11 0.01 -0.25 -0.04 2.12 1.95 2yuqA7 VAL 57 HG13 0.11 0.02 -0.34 -0.04 0.97 0.72 2yuqA7 VAL 57 HG23 0.00 0.01 -0.24 -0.04 0.95 0.68 2yuqA7 GLN 58 H 0.11 0.45 0.08 -0.55 8.47 8.57 2yuqA7 GLN 58 HA 0.13 0.33 1.17 -0.75 4.36 5.24 2yuqA7 GLN 58 HB2 0.07 -0.07 -0.02 -0.04 2.15 2.08 2yuqA7 GLN 58 HB3 0.11 0.03 0.17 -0.04 2.02 2.29 2yuqA7 GLN 58 HG2 0.10 0.22 -0.16 -0.04 2.40 2.52 2yuqA7 GLN 58 HG3 0.08 0.09 -0.05 -0.04 2.39 2.47 2yuqA7 GLN 58 HE21 0.05 -0.01 -0.12 -0.04 6.97 6.85 2yuqA7 GLN 58 HE22 0.04 -0.02 -0.06 -0.04 7.69 7.61 2yuqA7 ASP 59 H 0.18 0.53 0.16 -0.55 8.40 8.72 2yuqA7 ASP 59 HA 0.17 0.13 0.43 -0.75 4.63 4.61 2yuqA7 ASP 59 HB2 0.30 0.12 0.04 -0.04 2.71 3.13 2yuqA7 ASP 59 HB3 -0.07 -0.33 0.14 -0.04 2.70 2.40 2yuqA7 ARG 60 H -0.16 0.16 0.19 -0.55 8.46 8.10 2yuqA7 ARG 60 HA 0.05 0.16 0.44 -0.75 4.34 4.23 2yuqA7 ARG 60 HB2 -0.18 0.06 0.05 -0.04 1.90 1.78 2yuqA7 ARG 60 HB3 0.03 0.06 0.12 -0.04 1.80 1.97 2yuqA7 ARG 60 HG2 -0.10 -0.00 0.12 -0.04 1.67 1.65 2yuqA7 ARG 60 HG3 -0.10 -0.07 0.02 -0.04 1.67 1.48 2yuqA7 ARG 60 HD2 -0.10 0.04 -0.03 -0.04 3.22 3.08 2yuqA7 ARG 60 HD3 -0.04 0.02 0.03 -0.04 3.22 3.19 2yuqA7 ASN 61 H -0.17 -0.05 -0.11 -0.55 8.53 7.65 2yuqA7 ASN 61 HA -0.12 0.14 0.46 -0.75 4.76 4.48 2yuqA7 ASN 61 HB2 -0.53 -0.12 0.09 -0.04 2.88 2.28 2yuqA7 ASN 61 HB3 -0.28 0.07 -0.08 -0.04 2.79 2.45 2yuqA7 ASN 61 HD21 0.00 -0.02 0.01 -0.04 7.03 6.98 2yuqA7 ASN 61 HD22 0.02 0.03 0.00 -0.04 7.74 7.74 2yuqA7 GLY 62 H -0.34 -0.25 -0.13 -0.55 8.43 7.16 2yuqA7 GLY 62 HA2 -0.00 0.13 0.16 -0.51 4.01 3.79 2yuqA7 GLY 62 HA3 0.01 0.18 0.72 -0.51 4.01 4.40 2yuqA7 HIS 63 H -0.12 -0.17 0.15 -0.55 8.41 7.73 2yuqA7 HIS 63 HA 0.04 0.29 0.93 -0.75 4.63 5.13 2yuqA7 HIS 63 HB2 0.10 -0.05 0.04 -0.04 3.26 3.31 2yuqA7 HIS 63 HB3 0.05 0.10 0.17 -0.04 3.20 3.47 2yuqA7 HIS 63 HD2 0.08 0.04 0.01 -0.04 6.97 7.06 2yuqA7 HIS 63 HE1 0.02 0.06 -0.13 -0.04 7.75 7.66 2yuqA7 GLU 64 H 0.12 0.30 0.23 -0.55 8.60 8.71 2yuqA7 GLU 64 HA 0.09 0.27 0.74 -0.75 4.29 4.63 2yuqA7 GLU 64 HB2 -0.02 -0.00 -0.09 -0.04 2.09 1.94 2yuqA7 GLU 64 HB3 0.00 0.01 0.09 -0.04 1.99 2.05 2yuqA7 GLU 64 HG2 0.07 0.14 -0.24 -0.04 2.34 2.27 2yuqA7 GLU 64 HG3 0.07 -0.15 -0.75 -0.04 2.34 1.47 2yuqA7 GLY 65 H -0.04 0.21 0.16 -0.55 8.43 8.22 2yuqA7 GLY 65 HA2 -0.22 0.11 0.20 -0.51 4.01 3.59 2yuqA7 GLY 65 HA3 -0.04 0.15 0.09 -0.51 4.01 3.71 2yuqA7 TYR 66 H -0.23 0.81 0.38 -0.55 8.29 8.69 2yuqA7 TYR 66 HA 0.11 0.12 0.47 -0.75 4.56 4.50 2yuqA7 TYR 66 HB2 -0.21 0.03 0.13 -0.04 3.06 2.97 2yuqA7 TYR 66 HB3 -0.05 -0.08 -0.04 -0.04 2.98 2.77 2yuqA7 TYR 66 HD2 -0.02 0.00 -0.10 -0.04 7.15 7.00 2yuqA7 TYR 66 HE2 0.00 -0.03 -0.03 -0.04 6.85 6.75 2yuqA7 VAL 67 H 0.33 0.57 0.43 -0.55 8.24 9.02 2yuqA7 VAL 67 HA 0.06 0.20 0.92 -0.75 4.13 4.55 2yuqA7 VAL 67 HB -0.16 -0.01 -0.01 -0.04 2.12 1.90 2yuqA7 VAL 67 HG13 -0.03 -0.01 -0.23 -0.04 0.97 0.66 2yuqA7 VAL 67 HG23 0.08 0.06 -0.02 -0.04 0.95 1.03 2yuqA7 PRO 68 HA -0.33 0.32 0.64 -0.51 4.44 4.56 2yuqA7 PRO 68 HB2 -0.19 -0.09 0.18 -0.04 2.28 2.14 2yuqA7 PRO 68 HB3 -0.31 0.08 0.16 -0.04 2.02 1.91 2yuqA7 PRO 68 HG2 -0.83 -0.07 0.22 -0.04 2.03 1.31 2yuqA7 PRO 68 HG3 -0.82 0.09 0.14 -0.04 2.03 1.41 2yuqA7 PRO 68 HD2 -0.74 0.12 0.24 -0.04 3.68 3.26 2yuqA7 PRO 68 HD3 -0.29 0.18 0.21 -0.04 3.65 3.72 2yuqA7 SER 69 H -0.34 0.62 0.37 -0.55 8.46 8.56 2yuqA7 SER 69 HA -0.39 -0.03 0.28 -0.75 4.49 3.60 2yuqA7 SER 69 HB2 -1.61 -0.01 0.05 -0.04 3.95 2.34 2yuqA7 SER 69 HB3 -1.19 0.16 0.08 -0.04 3.93 2.94 2yuqA7 SER 70 H -0.22 -0.04 -0.63 -0.55 8.46 7.03 2yuqA7 SER 70 HA -0.11 0.06 0.34 -0.75 4.49 4.02 2yuqA7 SER 70 HB2 0.07 -0.07 0.08 -0.04 3.95 3.99 2yuqA7 SER 70 HB3 0.07 0.02 -0.02 -0.04 3.93 3.95 2yuqA7 TYR 71 H 0.27 0.38 -0.03 -0.55 8.29 8.35 2yuqA7 TYR 71 HA 0.05 -0.04 0.50 -0.75 4.56 4.31 2yuqA7 TYR 71 HB2 -0.09 0.12 0.14 -0.04 3.06 3.19 2yuqA7 TYR 71 HB3 0.01 -0.11 0.06 -0.04 2.98 2.89 2yuqA7 TYR 71 HD2 0.09 0.07 0.07 -0.04 7.15 7.34 2yuqA7 TYR 71 HE2 0.18 0.01 -0.12 -0.04 6.85 6.87 2yuqA7 LEU 72 H 0.02 0.13 -0.24 -0.55 8.37 7.73 2yuqA7 LEU 72 HA 0.03 0.09 0.30 -0.75 4.35 4.02 2yuqA7 LEU 72 HB2 0.03 0.05 0.01 -0.04 1.64 1.69 2yuqA7 LEU 72 HB3 0.16 -0.07 -0.14 -0.04 1.64 1.55 2yuqA7 LEU 72 HG 0.01 -0.04 -0.20 -0.04 1.64 1.38 2yuqA7 LEU 72 HD13 0.23 -0.01 -0.21 -0.04 0.93 0.90 2yuqA7 LEU 72 HD23 -0.06 -0.03 -0.30 -0.04 0.89 0.47 2yuqA7 VAL 73 H 0.03 0.06 0.31 -0.55 8.24 8.10 2yuqA7 VAL 73 HA -0.01 0.19 0.90 -0.75 4.13 4.46 2yuqA7 VAL 73 HB -0.03 -0.01 0.03 -0.04 2.12 2.07 2yuqA7 VAL 73 HG13 -0.06 0.04 -0.32 -0.04 0.97 0.59 2yuqA7 VAL 73 HG23 -0.02 -0.04 -0.07 -0.04 0.95 0.78 2yuqA7 GLU 74 H 0.05 0.18 0.09 -0.55 8.60 8.38 2yuqA7 GLU 74 HA 0.06 0.09 0.51 -0.75 4.29 4.19 2yuqA7 GLU 74 HB2 0.12 -0.02 0.12 -0.04 2.09 2.27 2yuqA7 GLU 74 HB3 0.04 -0.01 0.12 -0.04 1.99 2.10 2yuqA7 GLU 74 HG2 0.03 0.13 -0.06 -0.04 2.34 2.40 2yuqA7 GLU 74 HG3 0.08 -0.04 -0.01 -0.04 2.34 2.33 2yuqA7 LYS 75 H -0.01 0.43 0.46 -0.55 8.42 8.74 2yuqA7 LYS 75 HA -0.02 -0.09 0.35 -0.75 4.32 3.82 2yuqA7 LYS 75 HB2 -0.06 0.02 0.11 -0.04 1.87 1.90 2yuqA7 LYS 75 HB3 -0.04 -0.01 0.16 -0.04 1.79 1.86 2yuqA7 LYS 75 HG2 -0.01 0.18 -0.18 -0.04 1.46 1.40 2yuqA7 LYS 75 HG3 -0.02 -0.07 0.00 -0.04 1.46 1.33 2yuqA7 LYS 75 HD2 -0.08 -0.05 -0.03 -0.04 1.69 1.48 2yuqA7 LYS 75 HD3 -0.02 0.03 -0.05 -0.04 1.68 1.61 2yuqA7 LYS 75 HE2 0.01 0.06 -0.04 -0.04 2.99 2.98 2yuqA7 LYS 75 HE3 0.00 -0.03 -0.04 -0.04 2.99 2.87 2yuqA7 SER 76 H -0.01 0.01 0.20 -0.55 8.46 8.12 2yuqA7 SER 76 HA -0.00 0.16 0.52 -0.75 4.49 4.41 2yuqA7 SER 76 HB2 -0.01 -0.04 0.17 -0.04 3.95 4.03 2yuqA7 SER 76 HB3 -0.01 -0.22 0.06 -0.04 3.93 3.72 2yuqA7 PRO 77 HA 0.00 0.15 0.39 -0.51 4.44 4.48 2yuqA7 PRO 77 HB2 0.00 0.04 -0.02 -0.04 2.28 2.26 2yuqA7 PRO 77 HB3 0.00 0.07 0.11 -0.04 2.02 2.15 2yuqA7 PRO 77 HG2 -0.00 -0.04 0.10 -0.04 2.03 2.05 2yuqA7 PRO 77 HG3 -0.00 0.06 0.09 -0.04 2.03 2.14 2yuqA7 PRO 77 HD2 -0.00 0.02 0.26 -0.04 3.68 3.91 2yuqA7 PRO 77 HD3 -0.00 0.24 0.23 -0.04 3.65 4.08 2yuqA7 ASN 78 H -0.00 0.04 -0.13 -0.55 8.53 7.89 2yuqA7 ASN 78 HA -0.00 0.14 0.42 -0.75 4.76 4.56 2yuqA7 ASN 78 HB2 -0.01 -0.17 0.07 -0.04 2.88 2.74 2yuqA7 ASN 78 HB3 -0.01 0.06 0.01 -0.04 2.79 2.81 2yuqA7 ASN 78 HD21 -0.01 0.03 0.01 -0.04 7.03 7.02 2yuqA7 ASN 78 HD22 -0.00 0.02 0.01 -0.04 7.74 7.72 2yuqA7 ASN 79 H -0.01 -0.02 -0.12 -0.55 8.53 7.83 2yuqA7 ASN 79 HA -0.02 -0.04 0.26 -0.75 4.76 4.21 2yuqA7 ASN 79 HB2 -0.00 0.14 -0.30 -0.04 2.88 2.68 2yuqA7 ASN 79 HB3 -0.00 0.22 0.15 -0.04 2.79 3.12 2yuqA7 ASN 79 HD21 0.01 0.06 -0.01 -0.04 7.03 7.05 2yuqA7 ASN 79 HD22 0.01 -0.04 -0.01 -0.04 7.74 7.66 2yuqA7 LEU 80 H -0.02 0.04 -0.16 -0.55 8.37 7.68 2yuqA7 LEU 80 HA -0.02 0.27 0.82 -0.75 4.35 4.66 2yuqA7 LEU 80 HB2 -0.02 0.00 0.20 -0.04 1.64 1.78 2yuqA7 LEU 80 HB3 -0.01 0.10 -0.04 -0.04 1.64 1.65 2yuqA7 LEU 80 HG -0.01 -0.11 -0.17 -0.04 1.64 1.31 2yuqA7 LEU 80 HD13 -0.02 0.00 -0.07 -0.04 0.93 0.80 2yuqA7 LEU 80 HD23 -0.01 0.02 -0.01 -0.04 0.89 0.84 2yuqA7 GLU 81 H -0.05 0.22 -0.45 -0.55 8.60 7.77 2yuqA7 GLU 81 HA -0.06 0.24 0.90 -0.75 4.29 4.61 2yuqA7 GLU 81 HB2 -0.08 -0.03 0.07 -0.04 2.09 2.01 2yuqA7 GLU 81 HB3 -0.11 0.05 0.12 -0.04 1.99 2.01 2yuqA7 GLU 81 HG2 -0.04 -0.13 -0.28 -0.04 2.34 1.85 2yuqA7 GLU 81 HG3 -0.05 -0.00 -0.04 -0.04 2.34 2.21 2yuqA7 THR 82 H -0.05 0.16 -0.24 -0.55 8.28 7.60 2yuqA7 THR 82 HA -0.14 0.09 0.47 -0.75 4.39 4.06 2yuqA7 THR 82 HB 0.04 0.02 0.07 -0.04 4.32 4.41 2yuqA7 THR 82 HG23 -0.00 -0.01 -0.04 -0.04 1.22 1.13 2yuqA7 TYR 83 H 0.07 0.10 0.14 -0.55 8.29 8.05 2yuqA7 TYR 83 HA 0.06 0.12 0.57 -0.75 4.56 4.56 2yuqA7 TYR 83 HB2 0.13 -0.01 0.14 -0.04 3.06 3.27 2yuqA7 TYR 83 HB3 0.14 -0.01 -0.05 -0.04 2.98 3.02 2yuqA7 TYR 83 HD2 0.05 -0.01 0.02 -0.04 7.15 7.17 2yuqA7 TYR 83 HE2 0.03 0.01 -0.01 -0.04 6.85 6.83 2yuqA7 GLU 84 H 0.19 0.19 0.06 -0.55 8.60 8.50 2yuqA7 GLU 84 HA -0.02 0.20 0.89 -0.75 4.29 4.60 2yuqA7 GLU 84 HB2 0.02 -0.00 0.16 -0.04 2.09 2.23 2yuqA7 GLU 84 HB3 -0.06 0.01 0.09 -0.04 1.99 1.99 2yuqA7 GLU 84 HG2 0.00 0.04 -0.33 -0.04 2.34 2.00 2yuqA7 GLU 84 HG3 -0.02 -0.01 -0.04 -0.04 2.34 2.23 2yuqA7 TRP 85 H 0.18 0.23 -0.15 -0.55 7.97 7.69 2yuqA7 TRP 85 HA 0.02 0.14 0.29 -0.75 4.62 4.31 2yuqA7 TRP 85 HB2 0.00 0.03 0.04 -0.04 3.23 3.26 2yuqA7 TRP 85 HB3 0.00 0.00 -0.01 -0.04 3.23 3.19 2yuqA7 TRP 85 HD1 0.05 0.04 -0.03 -0.04 7.22 7.24 2yuqA7 TRP 85 HE1 0.03 0.02 0.02 -0.04 10.20 10.23 2yuqA7 TRP 85 HE3 0.01 0.00 0.01 -0.04 7.59 7.56 2yuqA7 TRP 85 HZ2 0.01 0.01 0.00 -0.04 7.44 7.42 2yuqA7 TRP 85 HZ3 0.01 -0.00 -0.00 -0.04 7.13 7.09 2yuqA7 TRP 85 HH2 0.01 0.00 -0.00 -0.04 7.19 7.16