============================================================================= 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 -2.524 -10.073 -7.156 -99.200 -91.000 TRP6 15 1.020 -0.608 -8.697 -7.211 -99.200 -91.000 TYR 26 0.840 -11.047 7.102 -12.673 -99.200 -91.000 TYR 28 0.840 -0.851 9.657 -11.355 -99.200 -91.000 TYR 44 0.840 -0.686 -1.088 -9.864 -99.200 -91.000 HIS 53 0.900 -4.992 13.763 0.892 -99.200 -91.000 TRP 54 1.040 0.499 12.510 -2.301 -99.200 -91.000 TRP6 54 1.020 0.160 12.406 -4.633 -99.200 -91.000 TRP 55 1.040 -2.901 5.212 0.950 -99.200 -91.000 TRP6 55 1.020 -4.846 3.882 0.834 -99.200 -91.000 HIS 63 0.900 7.871 -2.002 -13.076 -99.200 -91.000 TYR 66 0.840 6.169 8.653 -2.020 -99.200 -91.000 TYR 71 0.840 -6.406 8.248 -10.672 -99.200 -91.000 TYR 83 0.840 -12.162 -13.508 -18.146 -99.200 -91.000 TRP 85 1.040 -5.541 -19.039 -21.421 -99.200 -91.000 TRP6 85 1.020 -4.324 -20.818 -22.381 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yuqA2 GLY 1 HA2 0.01 -0.04 0.17 -0.51 4.01 3.64 2yuqA2 GLY 1 HA3 0.00 -0.05 0.13 -0.51 4.01 3.59 2yuqA2 SER 2 H 0.01 0.17 0.06 -0.55 8.46 8.15 2yuqA2 SER 2 HA 0.01 0.10 0.66 -0.75 4.49 4.50 2yuqA2 SER 2 HB2 0.01 0.13 -0.14 -0.04 3.95 3.91 2yuqA2 SER 2 HB3 0.01 -0.05 -0.01 -0.04 3.93 3.84 2yuqA2 SER 3 H 0.01 0.24 0.15 -0.55 8.46 8.31 2yuqA2 SER 3 HA 0.01 0.17 0.96 -0.75 4.49 4.88 2yuqA2 SER 3 HB2 0.01 0.02 0.06 -0.04 3.95 3.99 2yuqA2 SER 3 HB3 0.01 -0.03 -0.01 -0.04 3.93 3.86 2yuqA2 GLY 4 H 0.02 0.12 0.05 -0.55 8.43 8.08 2yuqA2 GLY 4 HA2 0.01 0.10 0.38 -0.51 4.01 3.98 2yuqA2 GLY 4 HA3 0.01 0.09 0.37 -0.51 4.01 3.97 2yuqA2 SER 5 H 0.02 0.12 0.11 -0.55 8.46 8.16 2yuqA2 SER 5 HA 0.02 0.17 0.78 -0.75 4.49 4.71 2yuqA2 SER 5 HB2 0.03 -0.03 0.17 -0.04 3.95 4.08 2yuqA2 SER 5 HB3 0.03 -0.00 -0.04 -0.04 3.93 3.89 2yuqA2 SER 6 H 0.01 0.25 0.15 -0.55 8.46 8.33 2yuqA2 SER 6 HA 0.01 0.12 0.91 -0.75 4.49 4.77 2yuqA2 SER 6 HB2 0.00 0.03 0.01 -0.04 3.95 3.94 2yuqA2 SER 6 HB3 0.00 0.03 -0.05 -0.04 3.93 3.87 2yuqA2 GLY 7 H 0.01 0.15 0.02 -0.55 8.43 8.07 2yuqA2 GLY 7 HA2 0.00 0.13 0.42 -0.51 4.01 4.05 2yuqA2 GLY 7 HA3 0.01 0.06 0.30 -0.51 4.01 3.88 2yuqA2 GLU 8 H 0.02 0.13 0.06 -0.55 8.60 8.25 2yuqA2 GLU 8 HA 0.01 0.02 0.29 -0.75 4.29 3.86 2yuqA2 GLU 8 HB2 0.00 0.17 -0.08 -0.04 2.09 2.14 2yuqA2 GLU 8 HB3 0.01 0.01 0.20 -0.04 1.99 2.16 2yuqA2 GLU 8 HG2 0.01 -0.16 -0.02 -0.04 2.34 2.12 2yuqA2 GLU 8 HG3 0.00 0.04 -0.03 -0.04 2.34 2.31 2yuqA2 ASP 9 H 0.02 0.06 -0.40 -0.55 8.40 7.52 2yuqA2 ASP 9 HA 0.01 0.15 0.91 -0.75 4.63 4.94 2yuqA2 ASP 9 HB2 0.01 -0.01 -0.14 -0.04 2.71 2.52 2yuqA2 ASP 9 HB3 0.00 0.13 -0.12 -0.04 2.70 2.67 2yuqA2 ASN 10 H 0.01 0.18 0.04 -0.55 8.53 8.22 2yuqA2 ASN 10 HA 0.01 0.02 0.34 -0.75 4.76 4.38 2yuqA2 ASN 10 HB2 0.00 0.00 0.14 -0.04 2.88 2.99 2yuqA2 ASN 10 HB3 0.00 0.02 0.05 -0.04 2.79 2.81 2yuqA2 ASN 10 HD21 0.00 0.00 0.00 -0.04 7.03 7.00 2yuqA2 ASN 10 HD22 0.00 0.01 -0.01 -0.04 7.74 7.71 2yuqA2 ARG 11 H 0.01 0.14 -0.07 -0.55 8.46 7.98 2yuqA2 ARG 11 HA 0.02 0.14 0.46 -0.75 4.34 4.21 2yuqA2 ARG 11 HB2 0.00 0.03 0.02 -0.04 1.90 1.91 2yuqA2 ARG 11 HB3 0.00 0.15 -0.09 -0.04 1.80 1.82 2yuqA2 ARG 11 HG2 -0.00 -0.13 -0.05 -0.04 1.67 1.45 2yuqA2 ARG 11 HG3 -0.00 0.02 -0.13 -0.04 1.67 1.51 2yuqA2 ARG 11 HD2 -0.02 0.04 -0.04 -0.04 3.22 3.16 2yuqA2 ARG 11 HD3 -0.02 0.01 -0.12 -0.04 3.22 3.05 2yuqA2 ARG 12 H 0.01 0.27 0.14 -0.55 8.46 8.33 2yuqA2 ARG 12 HA 0.01 0.17 0.87 -0.75 4.34 4.63 2yuqA2 ARG 12 HB2 -0.01 -0.03 0.01 -0.04 1.90 1.83 2yuqA2 ARG 12 HB3 -0.01 0.13 0.03 -0.04 1.80 1.91 2yuqA2 ARG 12 HG2 -0.00 0.03 0.02 -0.04 1.67 1.69 2yuqA2 ARG 12 HG3 0.00 -0.12 -0.48 -0.04 1.67 1.03 2yuqA2 ARG 12 HD2 -0.01 0.03 -0.02 -0.04 3.22 3.18 2yuqA2 ARG 12 HD3 -0.00 -0.02 -0.05 -0.04 3.22 3.10 2yuqA2 PRO 13 HA 0.04 0.00 0.45 -0.51 4.44 4.43 2yuqA2 PRO 13 HB2 0.08 0.20 0.00 -0.04 2.28 2.52 2yuqA2 PRO 13 HB3 0.06 -0.01 0.10 -0.04 2.02 2.13 2yuqA2 PRO 13 HG2 0.02 0.07 0.04 -0.04 2.03 2.13 2yuqA2 PRO 13 HG3 0.03 0.02 0.08 -0.04 2.03 2.12 2yuqA2 PRO 13 HD2 0.01 0.09 0.24 -0.04 3.68 3.97 2yuqA2 PRO 13 HD3 0.02 0.13 0.17 -0.04 3.65 3.93 2yuqA2 LEU 14 H 0.08 0.03 0.18 -0.55 8.37 8.11 2yuqA2 LEU 14 HA -0.18 0.18 0.65 -0.75 4.35 4.25 2yuqA2 LEU 14 HB2 -0.02 -0.08 0.17 -0.04 1.64 1.67 2yuqA2 LEU 14 HB3 -0.76 0.01 -0.02 -0.04 1.64 0.83 2yuqA2 LEU 14 HG -0.08 0.06 -0.00 -0.04 1.64 1.58 2yuqA2 LEU 14 HD13 0.01 -0.02 0.02 -0.04 0.93 0.90 2yuqA2 LEU 14 HD23 -0.25 0.01 0.02 -0.04 0.89 0.63 2yuqA2 TRP 15 H 0.30 -0.03 0.07 -0.55 7.97 7.77 2yuqA2 TRP 15 HA -0.01 0.21 0.77 -0.75 4.62 4.84 2yuqA2 TRP 15 HB2 -0.00 0.07 -0.04 -0.04 3.23 3.22 2yuqA2 TRP 15 HB3 -0.01 -0.01 0.10 -0.04 3.23 3.27 2yuqA2 TRP 15 HD1 -0.01 -0.04 0.04 -0.04 7.22 7.17 2yuqA2 TRP 15 HE1 -0.03 0.00 -0.02 -0.04 10.20 10.11 2yuqA2 TRP 15 HE3 -0.01 0.02 -0.05 -0.04 7.59 7.51 2yuqA2 TRP 15 HZ2 -0.11 -0.01 -0.06 -0.04 7.44 7.22 2yuqA2 TRP 15 HZ3 -0.03 0.04 -0.08 -0.04 7.13 7.01 2yuqA2 TRP 15 HH2 -0.11 -0.06 -0.10 -0.04 7.19 6.88 2yuqA2 GLU 16 H 0.26 0.11 0.14 -0.55 8.60 8.56 2yuqA2 GLU 16 HA 0.09 0.28 0.89 -0.75 4.29 4.79 2yuqA2 GLU 16 HB2 0.09 -0.03 0.11 -0.04 2.09 2.21 2yuqA2 GLU 16 HB3 0.05 -0.13 0.08 -0.04 1.99 1.95 2yuqA2 GLU 16 HG2 0.03 0.03 0.02 -0.04 2.34 2.38 2yuqA2 GLU 16 HG3 0.04 0.08 -0.24 -0.04 2.34 2.18 2yuqA2 PRO 17 HA 0.04 0.16 0.41 -0.51 4.44 4.53 2yuqA2 PRO 17 HB2 0.02 0.04 -0.02 -0.04 2.28 2.28 2yuqA2 PRO 17 HB3 0.03 0.06 0.09 -0.04 2.02 2.15 2yuqA2 PRO 17 HG2 0.02 -0.00 0.07 -0.04 2.03 2.08 2yuqA2 PRO 17 HG3 0.03 0.07 0.08 -0.04 2.03 2.16 2yuqA2 PRO 17 HD2 0.04 0.06 0.24 -0.04 3.68 3.98 2yuqA2 PRO 17 HD3 0.05 0.21 0.20 -0.04 3.65 4.07 2yuqA2 GLU 18 H 0.04 0.03 -0.20 -0.55 8.60 7.92 2yuqA2 GLU 18 HA 0.01 0.09 0.39 -0.75 4.29 4.03 2yuqA2 GLU 18 HB2 0.03 -0.05 0.04 -0.04 2.09 2.06 2yuqA2 GLU 18 HB3 0.01 0.02 -0.01 -0.04 1.99 1.98 2yuqA2 GLU 18 HG2 0.02 -0.05 0.04 -0.04 2.34 2.31 2yuqA2 GLU 18 HG3 0.02 0.01 0.02 -0.04 2.34 2.34 2yuqA2 GLU 19 H 0.05 -0.01 -0.29 -0.55 8.60 7.81 2yuqA2 GLU 19 HA 0.01 0.09 0.58 -0.75 4.29 4.22 2yuqA2 GLU 19 HB2 0.10 -0.05 0.08 -0.04 2.09 2.18 2yuqA2 GLU 19 HB3 0.06 0.04 -0.10 -0.04 1.99 1.95 2yuqA2 GLU 19 HG2 0.09 -0.01 -0.01 -0.04 2.34 2.37 2yuqA2 GLU 19 HG3 0.04 0.07 -0.00 -0.04 2.34 2.41 2yuqA2 THR 20 H -0.03 0.15 0.15 -0.55 8.28 8.00 2yuqA2 THR 20 HA -0.04 0.14 0.52 -0.75 4.39 4.25 2yuqA2 THR 20 HB -0.08 -0.02 0.20 -0.04 4.32 4.38 2yuqA2 THR 20 HG23 -0.07 -0.01 -0.13 -0.04 1.22 0.97 2yuqA2 VAL 21 H -0.08 0.31 0.27 -0.55 8.24 8.19 2yuqA2 VAL 21 HA -0.26 0.13 0.91 -0.75 4.13 4.16 2yuqA2 VAL 21 HB -0.21 0.03 0.16 -0.04 2.12 2.07 2yuqA2 VAL 21 HG13 -0.80 0.02 -0.08 -0.04 0.97 0.07 2yuqA2 VAL 21 HG23 -0.24 0.05 -0.10 -0.04 0.95 0.63 2yuqA2 VAL 22 H -0.13 0.58 0.39 -0.55 8.24 8.53 2yuqA2 VAL 22 HA -0.01 0.32 1.09 -0.75 4.13 4.77 2yuqA2 VAL 22 HB 0.09 -0.16 0.10 -0.04 2.12 2.11 2yuqA2 VAL 22 HG13 0.14 0.01 -0.38 -0.04 0.97 0.71 2yuqA2 VAL 22 HG23 0.08 -0.01 0.00 -0.04 0.95 0.99 2yuqA2 ILE 23 H 0.03 0.22 0.40 -0.55 8.25 8.35 2yuqA2 ILE 23 HA 0.10 0.26 0.82 -0.75 4.18 4.61 2yuqA2 ILE 23 HB -0.00 0.00 -0.03 -0.04 1.89 1.82 2yuqA2 ILE 23 HG12 -0.04 -0.01 -0.19 -0.04 1.49 1.21 2yuqA2 ILE 23 HG13 -0.04 -0.09 -0.76 -0.04 1.21 0.27 2yuqA2 ILE 23 HG23 0.03 -0.02 -0.11 -0.04 0.93 0.79 2yuqA2 ILE 23 HD13 -0.02 0.00 -0.11 -0.04 0.88 0.72 2yuqA2 ALA 24 H 0.15 0.38 0.21 -0.55 8.40 8.60 2yuqA2 ALA 24 HA 0.06 0.28 0.51 -0.75 4.34 4.43 2yuqA2 ALA 24 HB3 0.15 0.04 0.01 -0.04 1.41 1.57 2yuqA2 LEU 25 H -0.14 0.48 0.33 -0.55 8.37 8.49 2yuqA2 LEU 25 HA -0.30 0.07 0.56 -0.75 4.35 3.93 2yuqA2 LEU 25 HB2 -1.10 -0.06 0.13 -0.04 1.64 0.57 2yuqA2 LEU 25 HB3 -0.92 -0.04 0.08 -0.04 1.64 0.72 2yuqA2 LEU 25 HG -0.19 0.32 0.15 -0.04 1.64 1.88 2yuqA2 LEU 25 HD13 -0.16 -0.01 0.04 -0.04 0.93 0.76 2yuqA2 LEU 25 HD23 -0.18 -0.03 -0.01 -0.04 0.89 0.63 2yuqA2 TYR 26 H -0.18 0.09 0.00 -0.55 8.29 7.65 2yuqA2 TYR 26 HA 0.01 0.21 0.80 -0.75 4.56 4.83 2yuqA2 TYR 26 HB2 -0.16 -0.01 -0.16 -0.04 3.06 2.69 2yuqA2 TYR 26 HB3 -0.02 0.02 0.03 -0.04 2.98 2.97 2yuqA2 TYR 26 HD2 -0.79 -0.01 -0.05 -0.04 7.15 6.26 2yuqA2 TYR 26 HE2 -0.25 0.03 -0.06 -0.04 6.85 6.54 2yuqA2 ASP 27 H 0.24 0.18 0.04 -0.55 8.40 8.32 2yuqA2 ASP 27 HA 0.22 0.02 0.34 -0.75 4.63 4.46 2yuqA2 ASP 27 HB2 0.13 -0.19 0.12 -0.04 2.71 2.73 2yuqA2 ASP 27 HB3 0.14 0.00 0.17 -0.04 2.70 2.98 2yuqA2 TYR 28 H 0.31 0.11 -0.08 -0.55 8.29 8.08 2yuqA2 TYR 28 HA 0.08 0.09 0.54 -0.75 4.56 4.51 2yuqA2 TYR 28 HB2 -0.36 0.02 0.04 -0.04 3.06 2.71 2yuqA2 TYR 28 HB3 -0.06 -0.22 0.14 -0.04 2.98 2.80 2yuqA2 TYR 28 HD2 -0.09 0.03 0.09 -0.04 7.15 7.14 2yuqA2 TYR 28 HE2 0.03 0.05 0.01 -0.04 6.85 6.90 2yuqA2 GLN 29 H -0.29 0.18 0.13 -0.55 8.47 7.95 2yuqA2 GLN 29 HA -0.28 0.15 0.81 -0.75 4.36 4.28 2yuqA2 GLN 29 HB2 -0.09 0.03 -0.02 -0.04 2.15 2.04 2yuqA2 GLN 29 HB3 -0.04 0.08 -0.23 -0.04 2.02 1.79 2yuqA2 GLN 29 HG2 -0.02 -0.04 0.12 -0.04 2.40 2.41 2yuqA2 GLN 29 HG3 -0.08 -0.03 -0.07 -0.04 2.39 2.18 2yuqA2 GLN 29 HE21 -0.00 -0.04 -0.03 -0.04 6.97 6.86 2yuqA2 GLN 29 HE22 0.01 0.00 -0.03 -0.04 7.69 7.63 2yuqA2 THR 30 H -0.31 0.27 0.05 -0.55 8.28 7.74 2yuqA2 THR 30 HA -0.18 0.14 0.90 -0.75 4.39 4.49 2yuqA2 THR 30 HB -0.30 0.02 -0.16 -0.04 4.32 3.84 2yuqA2 THR 30 HG23 -0.14 0.10 -0.45 -0.04 1.22 0.70 2yuqA2 ASN 31 H -0.05 0.08 0.15 -0.55 8.53 8.16 2yuqA2 ASN 31 HA -0.05 0.20 0.66 -0.75 4.76 4.82 2yuqA2 ASN 31 HB2 -0.02 -0.04 0.05 -0.04 2.88 2.83 2yuqA2 ASN 31 HB3 -0.02 0.03 0.06 -0.04 2.79 2.82 2yuqA2 ASN 31 HD21 -0.01 -0.01 0.02 -0.04 7.03 6.99 2yuqA2 ASN 31 HD22 -0.01 0.03 -0.01 -0.04 7.74 7.70 2yuqA2 ASP 32 H -0.04 -0.09 0.01 -0.55 8.40 7.73 2yuqA2 ASP 32 HA -0.03 0.12 0.45 -0.75 4.63 4.42 2yuqA2 ASP 32 HB2 -0.03 -0.01 0.14 -0.04 2.71 2.76 2yuqA2 ASP 32 HB3 -0.03 -0.12 0.03 -0.04 2.70 2.54 2yuqA2 PRO 33 HA -0.03 0.18 0.43 -0.51 4.44 4.52 2yuqA2 PRO 33 HB2 -0.02 0.04 -0.01 -0.04 2.28 2.25 2yuqA2 PRO 33 HB3 -0.02 0.06 0.13 -0.04 2.02 2.14 2yuqA2 PRO 33 HG2 -0.02 -0.05 0.13 -0.04 2.03 2.05 2yuqA2 PRO 33 HG3 -0.02 0.06 0.11 -0.04 2.03 2.14 2yuqA2 PRO 33 HD2 -0.02 -0.00 0.26 -0.04 3.68 3.87 2yuqA2 PRO 33 HD3 -0.02 0.22 0.24 -0.04 3.65 4.05 2yuqA2 GLN 34 H -0.02 0.03 -0.06 -0.55 8.47 7.88 2yuqA2 GLN 34 HA -0.04 0.13 0.45 -0.75 4.36 4.14 2yuqA2 GLN 34 HB2 0.01 -0.06 0.09 -0.04 2.15 2.15 2yuqA2 GLN 34 HB3 0.07 -0.03 -0.04 -0.04 2.02 1.98 2yuqA2 GLN 34 HG2 -0.01 0.04 0.03 -0.04 2.40 2.42 2yuqA2 GLN 34 HG3 -0.00 -0.01 0.02 -0.04 2.39 2.36 2yuqA2 GLN 34 HE21 0.22 -0.01 -0.02 -0.04 6.97 7.12 2yuqA2 GLN 34 HE22 0.12 0.00 -0.02 -0.04 7.69 7.76 2yuqA2 GLU 35 H -0.01 -0.07 -0.33 -0.55 8.60 7.63 2yuqA2 GLU 35 HA 0.05 -0.11 0.55 -0.75 4.29 4.03 2yuqA2 GLU 35 HB2 -0.01 -0.02 -0.03 -0.04 2.09 1.99 2yuqA2 GLU 35 HB3 0.10 0.10 -0.02 -0.04 1.99 2.13 2yuqA2 GLU 35 HG2 -0.11 0.15 0.06 -0.04 2.34 2.39 2yuqA2 GLU 35 HG3 -0.06 -0.13 -0.00 -0.04 2.34 2.11 2yuqA2 LEU 36 H 0.11 0.14 -0.08 -0.55 8.37 8.00 2yuqA2 LEU 36 HA 0.02 0.28 0.77 -0.75 4.35 4.67 2yuqA2 LEU 36 HB2 0.05 0.21 -0.52 -0.04 1.64 1.34 2yuqA2 LEU 36 HB3 0.07 -0.10 -0.31 -0.04 1.64 1.26 2yuqA2 LEU 36 HG 0.09 0.04 -0.43 -0.04 1.64 1.30 2yuqA2 LEU 36 HD13 0.15 0.08 -0.26 -0.04 0.93 0.86 2yuqA2 LEU 36 HD23 0.08 0.03 -0.30 -0.04 0.89 0.65 2yuqA2 ALA 37 H 0.02 0.22 0.03 -0.55 8.40 8.12 2yuqA2 ALA 37 HA -0.15 -0.02 0.58 -0.75 4.34 4.00 2yuqA2 ALA 37 HB3 -0.08 -0.03 0.16 -0.04 1.41 1.42 2yuqA2 LEU 38 H 0.17 0.04 0.06 -0.55 8.37 8.10 2yuqA2 LEU 38 HA 0.02 0.09 0.33 -0.75 4.35 4.03 2yuqA2 LEU 38 HB2 0.16 -0.10 0.10 -0.04 1.64 1.76 2yuqA2 LEU 38 HB3 0.01 -0.02 0.14 -0.04 1.64 1.73 2yuqA2 LEU 38 HG -0.01 0.03 -0.09 -0.04 1.64 1.54 2yuqA2 LEU 38 HD13 -0.03 -0.01 -0.06 -0.04 0.93 0.80 2yuqA2 LEU 38 HD23 -0.74 0.02 -0.14 -0.04 0.89 -0.01 2yuqA2 ARG 39 H 0.24 0.21 0.14 -0.55 8.46 8.50 2yuqA2 ARG 39 HA 0.16 0.09 0.74 -0.75 4.34 4.57 2yuqA2 ARG 39 HB2 0.17 0.11 -0.15 -0.04 1.90 1.99 2yuqA2 ARG 39 HB3 0.23 -0.04 -0.06 -0.04 1.80 1.89 2yuqA2 ARG 39 HG2 0.10 -0.00 -0.10 -0.04 1.67 1.62 2yuqA2 ARG 39 HG3 0.11 0.20 -0.25 -0.04 1.67 1.69 2yuqA2 ARG 39 HD2 0.10 -0.13 0.08 -0.04 3.22 3.23 2yuqA2 ARG 39 HD3 0.10 0.04 0.01 -0.04 3.22 3.33 2yuqA2 ARG 40 H 0.12 0.10 -0.01 -0.55 8.46 8.12 2yuqA2 ARG 40 HA 0.08 0.09 0.05 -0.75 4.34 3.80 2yuqA2 ARG 40 HB2 0.10 -0.15 0.01 -0.04 1.90 1.82 2yuqA2 ARG 40 HB3 0.07 0.01 0.07 -0.04 1.80 1.91 2yuqA2 ARG 40 HG2 0.03 0.02 -0.21 -0.04 1.67 1.47 2yuqA2 ARG 40 HG3 -0.00 0.19 -0.03 -0.04 1.67 1.79 2yuqA2 ARG 40 HD2 0.07 -0.04 0.06 -0.04 3.22 3.28 2yuqA2 ARG 40 HD3 0.05 -0.03 0.01 -0.04 3.22 3.21 2yuqA2 ASN 41 H 0.03 0.40 0.18 -0.55 8.53 8.59 2yuqA2 ASN 41 HA 0.03 0.02 0.35 -0.75 4.76 4.40 2yuqA2 ASN 41 HB2 0.03 0.22 -0.01 -0.04 2.88 3.08 2yuqA2 ASN 41 HB3 0.03 -0.04 0.21 -0.04 2.79 2.95 2yuqA2 ASN 41 HD21 -0.01 -0.01 0.01 -0.04 7.03 6.98 2yuqA2 ASN 41 HD22 0.00 0.01 0.04 -0.04 7.74 7.75 2yuqA2 GLU 42 H 0.12 0.17 0.07 -0.55 8.60 8.41 2yuqA2 GLU 42 HA 0.05 0.11 0.84 -0.75 4.29 4.54 2yuqA2 GLU 42 HB2 0.28 0.15 -0.03 -0.04 2.09 2.45 2yuqA2 GLU 42 HB3 0.02 0.02 -0.02 -0.04 1.99 1.97 2yuqA2 GLU 42 HG2 0.10 0.15 -0.50 -0.04 2.34 2.05 2yuqA2 GLU 42 HG3 0.10 -0.08 -0.09 -0.04 2.34 2.23 2yuqA2 GLU 43 H -0.01 0.11 0.14 -0.55 8.60 8.29 2yuqA2 GLU 43 HA -0.06 0.31 0.75 -0.75 4.29 4.54 2yuqA2 GLU 43 HB2 -0.21 -0.06 0.05 -0.04 2.09 1.82 2yuqA2 GLU 43 HB3 -0.60 0.04 0.10 -0.04 1.99 1.48 2yuqA2 GLU 43 HG2 -0.11 0.02 -0.01 -0.04 2.34 2.20 2yuqA2 GLU 43 HG3 -0.05 0.00 -0.04 -0.04 2.34 2.21 2yuqA2 TYR 44 H -0.23 0.55 0.31 -0.55 8.29 8.36 2yuqA2 TYR 44 HA -0.15 0.10 0.70 -0.75 4.56 4.46 2yuqA2 TYR 44 HB2 -0.03 -0.06 -0.13 -0.04 3.06 2.80 2yuqA2 TYR 44 HB3 -0.01 -0.02 -0.17 -0.04 2.98 2.74 2yuqA2 TYR 44 HD2 0.03 0.03 -0.41 -0.04 7.15 6.75 2yuqA2 TYR 44 HE2 0.07 0.01 -0.04 -0.04 6.85 6.85 2yuqA2 CYS 45 H -0.02 0.43 0.18 -0.55 8.50 8.53 2yuqA2 CYS 45 HA -0.16 0.12 0.63 -0.75 4.58 4.42 2yuqA2 CYS 45 HB2 0.27 -0.03 0.03 -0.04 2.97 3.20 2yuqA2 CYS 45 HB3 0.18 0.02 0.13 -0.04 2.97 3.26 2yuqA2 LEU 46 H -0.05 0.55 0.39 -0.55 8.37 8.71 2yuqA2 LEU 46 HA 0.01 -0.09 0.42 -0.75 4.35 3.94 2yuqA2 LEU 46 HB2 -0.05 -0.00 0.09 -0.04 1.64 1.63 2yuqA2 LEU 46 HB3 -0.10 0.03 0.16 -0.04 1.64 1.69 2yuqA2 LEU 46 HG -0.21 -0.00 -0.37 -0.04 1.64 1.01 2yuqA2 LEU 46 HD13 -0.14 0.01 -0.17 -0.04 0.93 0.58 2yuqA2 LEU 46 HD23 -0.48 -0.00 -0.12 -0.04 0.89 0.24 2yuqA2 LEU 47 H 0.00 0.36 0.49 -0.55 8.37 8.67 2yuqA2 LEU 47 HA -0.01 0.14 0.77 -0.75 4.35 4.50 2yuqA2 LEU 47 HB2 0.02 0.09 0.09 -0.04 1.64 1.79 2yuqA2 LEU 47 HB3 0.01 -0.05 -0.01 -0.04 1.64 1.55 2yuqA2 LEU 47 HG 0.05 0.00 -0.12 -0.04 1.64 1.53 2yuqA2 LEU 47 HD13 0.03 0.00 -0.19 -0.04 0.93 0.73 2yuqA2 LEU 47 HD23 0.04 0.01 -0.11 -0.04 0.89 0.79 2yuqA2 ASP 48 H -0.02 0.55 0.36 -0.55 8.40 8.75 2yuqA2 ASP 48 HA -0.10 0.19 0.78 -0.75 4.63 4.75 2yuqA2 ASP 48 HB2 -0.01 0.11 -0.13 -0.04 2.71 2.64 2yuqA2 ASP 48 HB3 0.02 -0.06 0.09 -0.04 2.70 2.71 2yuqA2 SER 49 H -0.17 0.23 0.07 -0.55 8.46 8.04 2yuqA2 SER 49 HA -0.31 0.12 1.02 -0.75 4.49 4.57 2yuqA2 SER 49 HB2 -1.07 0.15 0.18 -0.04 3.95 3.16 2yuqA2 SER 49 HB3 -1.01 -0.02 -0.03 -0.04 3.93 2.83 2yuqA2 SER 50 H 0.05 0.09 -0.22 -0.55 8.46 7.83 2yuqA2 SER 50 HA 0.04 0.04 0.35 -0.75 4.49 4.18 2yuqA2 SER 50 HB2 0.09 0.02 -0.01 -0.04 3.95 4.01 2yuqA2 SER 50 HB3 0.07 0.01 0.09 -0.04 3.93 4.06 2yuqA2 GLU 51 H 0.25 0.06 -0.38 -0.55 8.60 7.98 2yuqA2 GLU 51 HA 0.14 0.20 0.92 -0.75 4.29 4.80 2yuqA2 GLU 51 HB2 0.31 0.32 0.09 -0.04 2.09 2.77 2yuqA2 GLU 51 HB3 0.21 -0.30 0.16 -0.04 1.99 2.02 2yuqA2 GLU 51 HG2 0.13 0.07 -0.02 -0.04 2.34 2.48 2yuqA2 GLU 51 HG3 0.13 -0.04 -0.22 -0.04 2.34 2.17 2yuqA2 ILE 52 H 0.02 0.02 0.15 -0.55 8.25 7.89 2yuqA2 ILE 52 HA 0.24 0.28 0.76 -0.75 4.18 4.70 2yuqA2 ILE 52 HB -0.56 -0.11 0.15 -0.04 1.89 1.33 2yuqA2 ILE 52 HG12 0.05 0.09 -0.05 -0.04 1.49 1.54 2yuqA2 ILE 52 HG13 0.00 -0.04 -0.04 -0.04 1.21 1.09 2yuqA2 ILE 52 HG23 -0.31 0.01 -0.07 -0.04 0.93 0.52 2yuqA2 ILE 52 HD13 -0.08 0.01 0.01 -0.04 0.88 0.77 2yuqA2 HIS 53 H -0.48 0.04 0.13 -0.55 8.41 7.56 2yuqA2 HIS 53 HA -0.52 0.11 0.51 -0.75 4.63 3.97 2yuqA2 HIS 53 HB2 -0.79 0.01 0.06 -0.04 3.26 2.49 2yuqA2 HIS 53 HB3 -0.74 0.02 0.08 -0.04 3.20 2.52 2yuqA2 HIS 53 HD2 -0.08 -0.01 0.09 -0.04 6.97 6.93 2yuqA2 HIS 53 HE1 -0.11 0.04 0.01 -0.04 7.75 7.64 2yuqA2 TRP 54 H 0.04 -0.00 -0.16 -0.55 7.97 7.30 2yuqA2 TRP 54 HA 0.02 0.28 0.84 -0.75 4.62 5.00 2yuqA2 TRP 54 HB2 -0.00 -0.05 0.04 -0.04 3.23 3.18 2yuqA2 TRP 54 HB3 0.04 0.03 -0.12 -0.04 3.23 3.14 2yuqA2 TRP 54 HD1 -0.02 -0.02 -0.02 -0.04 7.22 7.12 2yuqA2 TRP 54 HE1 -0.06 0.02 -0.05 -0.04 10.20 10.07 2yuqA2 TRP 54 HE3 0.02 0.03 -0.58 -0.04 7.59 7.02 2yuqA2 TRP 54 HZ2 -0.05 0.01 -0.04 -0.04 7.44 7.31 2yuqA2 TRP 54 HZ3 -0.10 0.04 -0.09 -0.04 7.13 6.94 2yuqA2 TRP 54 HH2 -0.05 0.01 -0.03 -0.04 7.19 7.08 2yuqA2 TRP 55 H 0.38 0.68 0.28 -0.55 7.97 8.76 2yuqA2 TRP 55 HA 0.14 0.14 1.00 -0.75 4.62 5.15 2yuqA2 TRP 55 HB2 0.05 -0.02 0.04 -0.04 3.23 3.26 2yuqA2 TRP 55 HB3 0.06 0.02 -0.11 -0.04 3.23 3.16 2yuqA2 TRP 55 HD1 0.06 0.10 -0.37 -0.04 7.22 6.97 2yuqA2 TRP 55 HE1 -0.03 0.17 0.27 -0.04 10.20 10.57 2yuqA2 TRP 55 HE3 -0.00 -0.06 -0.10 -0.04 7.59 7.39 2yuqA2 TRP 55 HZ2 -0.04 -0.02 0.01 -0.04 7.44 7.35 2yuqA2 TRP 55 HZ3 -0.02 -0.02 -0.13 -0.04 7.13 6.92 2yuqA2 TRP 55 HH2 -0.03 -0.02 -0.04 -0.04 7.19 7.06 2yuqA2 ARG 56 H 0.23 0.47 0.35 -0.55 8.46 8.96 2yuqA2 ARG 56 HA 0.15 0.30 0.90 -0.75 4.34 4.95 2yuqA2 ARG 56 HB2 0.20 -0.05 0.12 -0.04 1.90 2.13 2yuqA2 ARG 56 HB3 0.07 -0.11 0.32 -0.04 1.80 2.05 2yuqA2 ARG 56 HG2 -0.00 0.06 -0.05 -0.04 1.67 1.64 2yuqA2 ARG 56 HG3 -0.14 0.02 -0.00 -0.04 1.67 1.51 2yuqA2 ARG 56 HD2 0.04 -0.03 -0.01 -0.04 3.22 3.18 2yuqA2 ARG 56 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.14 2yuqA2 VAL 57 H 0.10 0.34 0.35 -0.55 8.24 8.48 2yuqA2 VAL 57 HA 0.07 0.02 1.00 -0.75 4.13 4.46 2yuqA2 VAL 57 HB 0.12 0.03 -0.25 -0.04 2.12 1.98 2yuqA2 VAL 57 HG13 0.15 0.02 -0.44 -0.04 0.97 0.66 2yuqA2 VAL 57 HG23 0.06 -0.01 -0.23 -0.04 0.95 0.73 2yuqA2 GLN 58 H 0.14 0.45 0.12 -0.55 8.47 8.64 2yuqA2 GLN 58 HA 0.14 0.17 0.79 -0.75 4.36 4.71 2yuqA2 GLN 58 HB2 0.08 -0.01 -0.19 -0.04 2.15 1.99 2yuqA2 GLN 58 HB3 0.11 0.05 0.01 -0.04 2.02 2.16 2yuqA2 GLN 58 HG2 0.10 0.22 -0.22 -0.04 2.40 2.46 2yuqA2 GLN 58 HG3 0.09 -0.15 -0.23 -0.04 2.39 2.07 2yuqA2 GLN 58 HE21 0.06 -0.04 -0.13 -0.04 6.97 6.82 2yuqA2 GLN 58 HE22 0.04 0.01 -0.08 -0.04 7.69 7.62 2yuqA2 ASP 59 H 0.16 0.42 0.13 -0.55 8.40 8.57 2yuqA2 ASP 59 HA 0.01 0.19 0.70 -0.75 4.63 4.78 2yuqA2 ASP 59 HB2 0.31 0.19 0.16 -0.04 2.71 3.33 2yuqA2 ASP 59 HB3 -0.10 -0.35 0.25 -0.04 2.70 2.46 2yuqA2 ARG 60 H -0.04 0.23 0.19 -0.55 8.46 8.30 2yuqA2 ARG 60 HA 0.09 0.12 0.36 -0.75 4.34 4.15 2yuqA2 ARG 60 HB2 -0.17 0.06 0.08 -0.04 1.90 1.83 2yuqA2 ARG 60 HB3 0.20 0.02 0.13 -0.04 1.80 2.11 2yuqA2 ARG 60 HG2 -0.06 -0.08 0.07 -0.04 1.67 1.56 2yuqA2 ARG 60 HG3 -0.09 0.08 -0.34 -0.04 1.67 1.28 2yuqA2 ARG 60 HD2 -0.05 0.02 -0.03 -0.04 3.22 3.11 2yuqA2 ARG 60 HD3 -0.09 0.02 -0.01 -0.04 3.22 3.09 2yuqA2 ASN 61 H -0.19 -0.05 -0.27 -0.55 8.53 7.48 2yuqA2 ASN 61 HA -0.11 0.16 0.52 -0.75 4.76 4.57 2yuqA2 ASN 61 HB2 -0.63 -0.10 0.06 -0.04 2.88 2.17 2yuqA2 ASN 61 HB3 -0.28 0.06 -0.08 -0.04 2.79 2.45 2yuqA2 ASN 61 HD21 -0.07 -0.02 0.01 -0.04 7.03 6.91 2yuqA2 ASN 61 HD22 -0.00 0.03 -0.01 -0.04 7.74 7.72 2yuqA2 GLY 62 H -0.25 -0.19 -0.18 -0.55 8.43 7.25 2yuqA2 GLY 62 HA2 0.03 0.09 0.18 -0.51 4.01 3.80 2yuqA2 GLY 62 HA3 0.06 0.23 0.88 -0.51 4.01 4.67 2yuqA2 HIS 63 H -0.11 -0.13 0.16 -0.55 8.41 7.78 2yuqA2 HIS 63 HA 0.04 0.25 1.01 -0.75 4.63 5.18 2yuqA2 HIS 63 HB2 0.11 -0.05 0.11 -0.04 3.26 3.39 2yuqA2 HIS 63 HB3 0.05 0.13 0.06 -0.04 3.20 3.40 2yuqA2 HIS 63 HD2 0.07 0.05 -0.01 -0.04 6.97 7.04 2yuqA2 HIS 63 HE1 0.02 0.08 -0.18 -0.04 7.75 7.63 2yuqA2 GLU 64 H 0.10 0.23 0.18 -0.55 8.60 8.56 2yuqA2 GLU 64 HA 0.11 0.18 1.01 -0.75 4.29 4.83 2yuqA2 GLU 64 HB2 0.01 -0.03 0.24 -0.04 2.09 2.27 2yuqA2 GLU 64 HB3 0.07 -0.07 0.11 -0.04 1.99 2.05 2yuqA2 GLU 64 HG2 0.01 -0.01 -0.04 -0.04 2.34 2.27 2yuqA2 GLU 64 HG3 0.05 -0.03 0.02 -0.04 2.34 2.33 2yuqA2 GLY 65 H -0.01 0.32 0.31 -0.55 8.43 8.51 2yuqA2 GLY 65 HA2 -0.21 0.09 0.35 -0.51 4.01 3.73 2yuqA2 GLY 65 HA3 -0.04 0.18 0.51 -0.51 4.01 4.16 2yuqA2 TYR 66 H -0.04 0.36 0.15 -0.55 8.29 8.21 2yuqA2 TYR 66 HA 0.14 0.17 0.72 -0.75 4.56 4.83 2yuqA2 TYR 66 HB2 -0.17 -0.04 0.08 -0.04 3.06 2.89 2yuqA2 TYR 66 HB3 -0.18 -0.01 -0.06 -0.04 2.98 2.69 2yuqA2 TYR 66 HD2 -0.01 -0.00 -0.16 -0.04 7.15 6.93 2yuqA2 TYR 66 HE2 0.00 -0.00 -0.08 -0.04 6.85 6.73 2yuqA2 VAL 67 H 0.33 0.52 0.26 -0.55 8.24 8.80 2yuqA2 VAL 67 HA 0.32 0.22 0.95 -0.75 4.13 4.87 2yuqA2 VAL 67 HB 0.02 0.01 -0.04 -0.04 2.12 2.07 2yuqA2 VAL 67 HG13 0.15 -0.04 -0.21 -0.04 0.97 0.83 2yuqA2 VAL 67 HG23 0.11 0.03 -0.00 -0.04 0.95 1.05 2yuqA2 PRO 68 HA -0.52 0.31 0.63 -0.51 4.44 4.35 2yuqA2 PRO 68 HB2 -0.38 -0.09 0.16 -0.04 2.28 1.93 2yuqA2 PRO 68 HB3 -0.64 0.06 0.14 -0.04 2.02 1.55 2yuqA2 PRO 68 HG2 -0.86 -0.05 0.19 -0.04 2.03 1.27 2yuqA2 PRO 68 HG3 -1.20 0.07 0.12 -0.04 2.03 0.98 2yuqA2 PRO 68 HD2 -0.36 0.10 0.22 -0.04 3.68 3.61 2yuqA2 PRO 68 HD3 -0.24 0.18 0.21 -0.04 3.65 3.76 2yuqA2 SER 69 H -0.41 0.74 0.41 -0.55 8.46 8.65 2yuqA2 SER 69 HA -0.30 -0.02 0.29 -0.75 4.49 3.71 2yuqA2 SER 69 HB2 -2.18 -0.04 0.02 -0.04 3.95 1.70 2yuqA2 SER 69 HB3 -1.02 0.12 0.19 -0.04 3.93 3.17 2yuqA2 SER 70 H -0.32 -0.00 -0.51 -0.55 8.46 7.09 2yuqA2 SER 70 HA -0.17 0.07 0.33 -0.75 4.49 3.97 2yuqA2 SER 70 HB2 -0.05 -0.08 0.07 -0.04 3.95 3.85 2yuqA2 SER 70 HB3 0.02 0.02 -0.04 -0.04 3.93 3.90 2yuqA2 TYR 71 H 0.21 0.29 -0.09 -0.55 8.29 8.15 2yuqA2 TYR 71 HA 0.01 -0.03 0.48 -0.75 4.56 4.26 2yuqA2 TYR 71 HB2 -0.08 0.14 0.13 -0.04 3.06 3.22 2yuqA2 TYR 71 HB3 0.00 -0.12 0.07 -0.04 2.98 2.89 2yuqA2 TYR 71 HD2 0.03 0.07 -0.01 -0.04 7.15 7.20 2yuqA2 TYR 71 HE2 0.05 0.01 -0.23 -0.04 6.85 6.64 2yuqA2 LEU 72 H 0.02 0.13 -0.27 -0.55 8.37 7.70 2yuqA2 LEU 72 HA 0.05 0.05 0.30 -0.75 4.35 4.00 2yuqA2 LEU 72 HB2 0.07 0.11 0.06 -0.04 1.64 1.84 2yuqA2 LEU 72 HB3 0.17 -0.08 -0.06 -0.04 1.64 1.63 2yuqA2 LEU 72 HG 0.03 0.01 -0.17 -0.04 1.64 1.47 2yuqA2 LEU 72 HD13 0.26 -0.01 -0.17 -0.04 0.93 0.96 2yuqA2 LEU 72 HD23 -0.02 -0.03 -0.22 -0.04 0.89 0.58 2yuqA2 VAL 73 H 0.04 -0.02 0.38 -0.55 8.24 8.09 2yuqA2 VAL 73 HA 0.03 0.18 0.89 -0.75 4.13 4.48 2yuqA2 VAL 73 HB -0.01 -0.03 0.04 -0.04 2.12 2.08 2yuqA2 VAL 73 HG13 -0.06 0.02 -0.32 -0.04 0.97 0.58 2yuqA2 VAL 73 HG23 -0.01 -0.01 -0.09 -0.04 0.95 0.80 2yuqA2 GLU 74 H 0.05 0.17 0.10 -0.55 8.60 8.38 2yuqA2 GLU 74 HA 0.04 0.07 0.52 -0.75 4.29 4.18 2yuqA2 GLU 74 HB2 0.09 -0.02 0.10 -0.04 2.09 2.21 2yuqA2 GLU 74 HB3 0.03 -0.01 0.11 -0.04 1.99 2.07 2yuqA2 GLU 74 HG2 0.01 0.14 -0.08 -0.04 2.34 2.37 2yuqA2 GLU 74 HG3 0.04 -0.04 -0.03 -0.04 2.34 2.27 2yuqA2 LYS 75 H -0.01 0.39 0.38 -0.55 8.42 8.61 2yuqA2 LYS 75 HA -0.01 -0.09 0.35 -0.75 4.32 3.81 2yuqA2 LYS 75 HB2 -0.06 -0.02 0.11 -0.04 1.87 1.87 2yuqA2 LYS 75 HB3 -0.04 0.02 0.23 -0.04 1.79 1.95 2yuqA2 LYS 75 HG2 -0.01 0.06 -0.17 -0.04 1.46 1.31 2yuqA2 LYS 75 HG3 -0.01 -0.02 -0.04 -0.04 1.46 1.36 2yuqA2 LYS 75 HD2 -0.05 -0.05 -0.06 -0.04 1.69 1.49 2yuqA2 LYS 75 HD3 -0.04 -0.03 -0.04 -0.04 1.68 1.53 2yuqA2 LYS 75 HE2 0.04 -0.10 -0.07 -0.04 2.99 2.82 2yuqA2 LYS 75 HE3 0.02 0.09 -0.09 -0.04 2.99 2.97 2yuqA2 SER 76 H -0.00 0.01 0.22 -0.55 8.46 8.14 2yuqA2 SER 76 HA 0.00 0.14 0.49 -0.75 4.49 4.37 2yuqA2 SER 76 HB2 0.00 -0.03 0.17 -0.04 3.95 4.05 2yuqA2 SER 76 HB3 0.00 -0.11 0.10 -0.04 3.93 3.88 2yuqA2 PRO 77 HA 0.01 0.13 0.39 -0.51 4.44 4.46 2yuqA2 PRO 77 HB2 0.01 -0.00 0.07 -0.04 2.28 2.31 2yuqA2 PRO 77 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 2yuqA2 PRO 77 HG2 0.01 -0.01 -0.01 -0.04 2.03 1.98 2yuqA2 PRO 77 HG3 0.01 0.03 0.07 -0.04 2.03 2.09 2yuqA2 PRO 77 HD2 0.00 0.04 0.22 -0.04 3.68 3.90 2yuqA2 PRO 77 HD3 0.00 0.18 0.20 -0.04 3.65 3.99 2yuqA2 ASN 78 H 0.01 -0.10 -0.82 -0.55 8.53 7.07 2yuqA2 ASN 78 HA 0.01 -0.01 0.27 -0.75 4.76 4.28 2yuqA2 ASN 78 HB2 0.01 -0.10 0.13 -0.04 2.88 2.88 2yuqA2 ASN 78 HB3 0.01 -0.04 0.06 -0.04 2.79 2.77 2yuqA2 ASN 78 HD21 0.01 -0.04 0.01 -0.04 7.03 6.96 2yuqA2 ASN 78 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.69 2yuqA2 ASN 79 H 0.01 0.01 0.11 -0.55 8.53 8.12 2yuqA2 ASN 79 HA 0.01 0.08 0.37 -0.75 4.76 4.47 2yuqA2 ASN 79 HB2 0.01 -0.01 0.12 -0.04 2.88 2.96 2yuqA2 ASN 79 HB3 0.02 -0.02 -0.06 -0.04 2.79 2.68 2yuqA2 ASN 79 HD21 0.01 -0.01 0.02 -0.04 7.03 7.01 2yuqA2 ASN 79 HD22 0.00 0.02 -0.00 -0.04 7.74 7.72 2yuqA2 LEU 80 H 0.02 0.12 0.08 -0.55 8.37 8.04 2yuqA2 LEU 80 HA 0.04 0.20 0.68 -0.75 4.35 4.52 2yuqA2 LEU 80 HB2 0.02 -0.02 0.18 -0.04 1.64 1.78 2yuqA2 LEU 80 HB3 0.04 -0.05 0.08 -0.04 1.64 1.67 2yuqA2 LEU 80 HG 0.05 0.06 -0.06 -0.04 1.64 1.65 2yuqA2 LEU 80 HD13 0.03 -0.00 -0.05 -0.04 0.93 0.86 2yuqA2 LEU 80 HD23 0.06 -0.02 -0.01 -0.04 0.89 0.88 2yuqA2 GLU 81 H 0.05 0.35 -0.10 -0.55 8.60 8.35 2yuqA2 GLU 81 HA 0.01 0.07 0.42 -0.75 4.29 4.04 2yuqA2 GLU 81 HB2 0.07 -0.01 0.01 -0.04 2.09 2.12 2yuqA2 GLU 81 HB3 0.10 0.02 0.16 -0.04 1.99 2.22 2yuqA2 GLU 81 HG2 0.31 -0.02 -0.09 -0.04 2.34 2.50 2yuqA2 GLU 81 HG3 0.19 0.02 -0.10 -0.04 2.34 2.41 2yuqA2 THR 82 H -0.01 0.40 0.26 -0.55 8.28 8.38 2yuqA2 THR 82 HA 0.14 0.15 0.92 -0.75 4.39 4.84 2yuqA2 THR 82 HB 0.07 -0.04 0.02 -0.04 4.32 4.33 2yuqA2 THR 82 HG23 0.09 -0.02 -0.23 -0.04 1.22 1.02 2yuqA2 TYR 83 H 0.28 0.21 0.05 -0.55 8.29 8.27 2yuqA2 TYR 83 HA 0.10 0.22 0.78 -0.75 4.56 4.90 2yuqA2 TYR 83 HB2 0.07 0.02 0.11 -0.04 3.06 3.22 2yuqA2 TYR 83 HB3 0.11 -0.00 0.22 -0.04 2.98 3.27 2yuqA2 TYR 83 HD2 0.06 0.01 -0.12 -0.04 7.15 7.06 2yuqA2 TYR 83 HE2 0.03 -0.01 -0.08 -0.04 6.85 6.75 2yuqA2 GLU 84 H 0.09 0.17 -0.51 -0.55 8.60 7.81 2yuqA2 GLU 84 HA 0.05 0.15 0.78 -0.75 4.29 4.51 2yuqA2 GLU 84 HB2 0.03 -0.06 0.03 -0.04 2.09 2.04 2yuqA2 GLU 84 HB3 0.02 0.03 0.15 -0.04 1.99 2.15 2yuqA2 GLU 84 HG2 -0.06 -0.02 0.00 -0.04 2.34 2.23 2yuqA2 GLU 84 HG3 -0.05 0.04 -0.10 -0.04 2.34 2.18 2yuqA2 TRP 85 H 0.15 0.23 -0.03 -0.55 7.97 7.77 2yuqA2 TRP 85 HA -0.00 0.26 0.63 -0.75 4.62 4.76 2yuqA2 TRP 85 HB2 0.00 0.03 0.04 -0.04 3.23 3.26 2yuqA2 TRP 85 HB3 0.02 0.01 -0.08 -0.04 3.23 3.14 2yuqA2 TRP 85 HD1 0.06 0.07 0.04 -0.04 7.22 7.35 2yuqA2 TRP 85 HE1 0.03 -0.00 0.03 -0.04 10.20 10.21 2yuqA2 TRP 85 HE3 0.00 0.02 0.03 -0.04 7.59 7.60 2yuqA2 TRP 85 HZ2 0.01 -0.01 0.01 -0.04 7.44 7.42 2yuqA2 TRP 85 HZ3 0.00 -0.02 0.01 -0.04 7.13 7.08 2yuqA2 TRP 85 HH2 0.01 -0.01 0.01 -0.04 7.19 7.15