============================================================================= 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 -1.874 -9.630 -7.090 -99.200 -91.000 TRP6 15 1.020 -0.376 -7.821 -7.313 -99.200 -91.000 TYR 26 0.840 -10.919 7.248 -12.871 -99.200 -91.000 TYR 28 0.840 -0.301 8.982 -11.635 -99.200 -91.000 TYR 44 0.840 -1.087 -1.560 -10.211 -99.200 -91.000 HIS 53 0.900 -4.807 13.527 1.148 -99.200 -91.000 TRP 54 1.040 0.218 12.519 -2.480 -99.200 -91.000 TRP6 54 1.020 -0.203 12.480 -4.801 -99.200 -91.000 TRP 55 1.040 -2.510 4.918 1.176 -99.200 -91.000 TRP6 55 1.020 -4.294 3.375 1.218 -99.200 -91.000 HIS 63 0.900 8.770 -1.179 -12.765 -99.200 -91.000 TYR 66 0.840 5.878 8.530 -1.841 -99.200 -91.000 TYR 71 0.840 -6.260 8.088 -10.867 -99.200 -91.000 TYR 83 0.840 -15.195 -16.349 -14.810 -99.200 -91.000 TRP 85 1.040 -18.003 -25.271 -18.744 -99.200 -91.000 TRP6 85 1.020 -20.016 -26.275 -19.454 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yuqA12 GLY 1 HA2 0.00 -0.06 0.22 -0.51 4.01 3.67 2yuqA12 GLY 1 HA3 0.00 -0.04 0.17 -0.51 4.01 3.64 2yuqA12 SER 2 H 0.00 0.28 0.14 -0.55 8.46 8.33 2yuqA12 SER 2 HA 0.00 0.06 0.43 -0.75 4.49 4.22 2yuqA12 SER 2 HB2 0.01 -0.22 0.12 -0.04 3.95 3.82 2yuqA12 SER 2 HB3 0.01 0.25 -0.04 -0.04 3.93 4.11 2yuqA12 SER 3 H 0.00 0.08 0.14 -0.55 8.46 8.14 2yuqA12 SER 3 HA 0.00 0.17 0.61 -0.75 4.49 4.52 2yuqA12 SER 3 HB2 0.00 -0.11 0.14 -0.04 3.95 3.94 2yuqA12 SER 3 HB3 -0.00 0.06 -0.05 -0.04 3.93 3.89 2yuqA12 GLY 4 H 0.01 -0.06 0.06 -0.55 8.43 7.89 2yuqA12 GLY 4 HA2 0.01 0.02 0.26 -0.51 4.01 3.79 2yuqA12 GLY 4 HA3 0.00 0.27 0.84 -0.51 4.01 4.62 2yuqA12 SER 5 H 0.01 -0.01 0.12 -0.55 8.46 8.03 2yuqA12 SER 5 HA -0.00 -0.04 0.36 -0.75 4.49 4.05 2yuqA12 SER 5 HB2 0.01 -0.05 0.15 -0.04 3.95 4.02 2yuqA12 SER 5 HB3 0.02 0.01 0.10 -0.04 3.93 4.03 2yuqA12 SER 6 H -0.01 0.03 0.21 -0.55 8.46 8.14 2yuqA12 SER 6 HA 0.00 0.23 0.92 -0.75 4.49 4.89 2yuqA12 SER 6 HB2 -0.00 0.16 0.05 -0.04 3.95 4.11 2yuqA12 SER 6 HB3 -0.01 -0.05 0.04 -0.04 3.93 3.87 2yuqA12 GLY 7 H 0.00 0.13 0.06 -0.55 8.43 8.08 2yuqA12 GLY 7 HA2 -0.00 -0.03 0.35 -0.51 4.01 3.82 2yuqA12 GLY 7 HA3 -0.01 0.19 0.73 -0.51 4.01 4.42 2yuqA12 GLU 8 H 0.01 0.20 0.12 -0.55 8.60 8.38 2yuqA12 GLU 8 HA 0.03 0.18 0.88 -0.75 4.29 4.62 2yuqA12 GLU 8 HB2 0.01 -0.04 0.06 -0.04 2.09 2.08 2yuqA12 GLU 8 HB3 0.02 0.05 -0.10 -0.04 1.99 1.92 2yuqA12 GLU 8 HG2 0.02 0.02 -0.04 -0.04 2.34 2.29 2yuqA12 GLU 8 HG3 0.02 0.09 0.03 -0.04 2.34 2.44 2yuqA12 ASP 9 H 0.04 0.21 0.07 -0.55 8.40 8.18 2yuqA12 ASP 9 HA 0.03 0.05 0.45 -0.75 4.63 4.40 2yuqA12 ASP 9 HB2 0.04 0.02 0.06 -0.04 2.71 2.80 2yuqA12 ASP 9 HB3 0.06 0.05 0.16 -0.04 2.70 2.94 2yuqA12 ASN 10 H 0.01 0.29 0.32 -0.55 8.53 8.60 2yuqA12 ASN 10 HA 0.02 0.06 0.41 -0.75 4.76 4.49 2yuqA12 ASN 10 HB2 0.01 0.03 0.16 -0.04 2.88 3.04 2yuqA12 ASN 10 HB3 0.01 -0.03 0.25 -0.04 2.79 2.98 2yuqA12 ASN 10 HD21 0.01 -0.01 0.03 -0.04 7.03 7.02 2yuqA12 ASN 10 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.69 2yuqA12 ARG 11 H 0.02 0.45 0.39 -0.55 8.46 8.77 2yuqA12 ARG 11 HA 0.01 0.14 0.93 -0.75 4.34 4.66 2yuqA12 ARG 11 HB2 0.03 0.06 0.03 -0.04 1.90 1.97 2yuqA12 ARG 11 HB3 0.02 0.06 -0.06 -0.04 1.80 1.77 2yuqA12 ARG 11 HG2 0.01 -0.03 -0.41 -0.04 1.67 1.21 2yuqA12 ARG 11 HG3 0.01 -0.02 -0.09 -0.04 1.67 1.53 2yuqA12 ARG 11 HD2 0.00 0.01 -0.00 -0.04 3.22 3.19 2yuqA12 ARG 11 HD3 0.00 -0.01 0.09 -0.04 3.22 3.27 2yuqA12 ARG 12 H 0.01 0.12 0.14 -0.55 8.46 8.17 2yuqA12 ARG 12 HA 0.02 0.18 0.81 -0.75 4.34 4.60 2yuqA12 ARG 12 HB2 0.01 -0.06 0.05 -0.04 1.90 1.85 2yuqA12 ARG 12 HB3 0.00 0.01 0.03 -0.04 1.80 1.80 2yuqA12 ARG 12 HG2 0.02 0.20 -0.01 -0.04 1.67 1.84 2yuqA12 ARG 12 HG3 0.02 -0.04 0.06 -0.04 1.67 1.67 2yuqA12 ARG 12 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.14 2yuqA12 ARG 12 HD3 0.00 -0.05 -0.01 -0.04 3.22 3.12 2yuqA12 PRO 13 HA 0.07 0.02 0.42 -0.51 4.44 4.45 2yuqA12 PRO 13 HB2 0.15 -0.01 0.01 -0.04 2.28 2.39 2yuqA12 PRO 13 HB3 0.09 0.01 0.09 -0.04 2.02 2.17 2yuqA12 PRO 13 HG2 0.07 0.21 0.09 -0.04 2.03 2.36 2yuqA12 PRO 13 HG3 0.06 0.00 0.08 -0.04 2.03 2.13 2yuqA12 PRO 13 HD2 0.03 0.05 0.24 -0.04 3.68 3.96 2yuqA12 PRO 13 HD3 0.04 0.19 0.24 -0.04 3.65 4.08 2yuqA12 LEU 14 H 0.14 0.08 0.16 -0.55 8.37 8.21 2yuqA12 LEU 14 HA -0.10 0.11 0.41 -0.75 4.35 4.01 2yuqA12 LEU 14 HB2 0.17 -0.06 0.14 -0.04 1.64 1.85 2yuqA12 LEU 14 HB3 -0.53 0.01 0.00 -0.04 1.64 1.08 2yuqA12 LEU 14 HG -0.09 0.04 0.06 -0.04 1.64 1.61 2yuqA12 LEU 14 HD13 0.05 -0.01 0.07 -0.04 0.93 1.00 2yuqA12 LEU 14 HD23 -0.08 -0.00 0.03 -0.04 0.89 0.79 2yuqA12 TRP 15 H 0.45 -0.01 -0.17 -0.55 7.97 7.68 2yuqA12 TRP 15 HA -0.01 0.21 0.83 -0.75 4.62 4.89 2yuqA12 TRP 15 HB2 -0.00 0.09 -0.10 -0.04 3.23 3.18 2yuqA12 TRP 15 HB3 -0.01 -0.05 0.05 -0.04 3.23 3.18 2yuqA12 TRP 15 HD1 -0.02 -0.07 0.00 -0.04 7.22 7.09 2yuqA12 TRP 15 HE1 -0.05 0.00 -0.04 -0.04 10.20 10.07 2yuqA12 TRP 15 HE3 -0.01 0.01 -0.05 -0.04 7.59 7.50 2yuqA12 TRP 15 HZ2 -0.19 0.03 -0.04 -0.04 7.44 7.21 2yuqA12 TRP 15 HZ3 -0.02 0.05 0.04 -0.04 7.13 7.15 2yuqA12 TRP 15 HH2 -0.21 0.00 0.04 -0.04 7.19 6.98 2yuqA12 GLU 16 H 0.24 0.07 0.09 -0.55 8.60 8.44 2yuqA12 GLU 16 HA 0.08 0.21 0.54 -0.75 4.29 4.36 2yuqA12 GLU 16 HB2 0.10 -0.03 0.11 -0.04 2.09 2.23 2yuqA12 GLU 16 HB3 0.06 -0.11 0.03 -0.04 1.99 1.93 2yuqA12 GLU 16 HG2 0.04 0.05 0.03 -0.04 2.34 2.42 2yuqA12 GLU 16 HG3 0.05 0.02 -0.00 -0.04 2.34 2.37 2yuqA12 PRO 17 HA 0.05 0.15 0.45 -0.51 4.44 4.57 2yuqA12 PRO 17 HB2 0.03 0.05 -0.00 -0.04 2.28 2.31 2yuqA12 PRO 17 HB3 0.04 0.06 0.13 -0.04 2.02 2.21 2yuqA12 PRO 17 HG2 0.03 -0.03 0.12 -0.04 2.03 2.11 2yuqA12 PRO 17 HG3 0.03 0.08 0.11 -0.04 2.03 2.20 2yuqA12 PRO 17 HD2 0.04 0.04 0.25 -0.04 3.68 3.97 2yuqA12 PRO 17 HD3 0.05 0.26 0.24 -0.04 3.65 4.16 2yuqA12 GLU 18 H 0.03 0.08 -0.06 -0.55 8.60 8.11 2yuqA12 GLU 18 HA 0.01 0.14 0.46 -0.75 4.29 4.15 2yuqA12 GLU 18 HB2 0.01 0.02 0.06 -0.04 2.09 2.14 2yuqA12 GLU 18 HB3 0.01 0.00 0.07 -0.04 1.99 2.04 2yuqA12 GLU 18 HG2 0.03 -0.03 -0.11 -0.04 2.34 2.20 2yuqA12 GLU 18 HG3 0.02 0.02 -0.04 -0.04 2.34 2.29 2yuqA12 GLU 19 H 0.04 0.01 -0.73 -0.55 8.60 7.38 2yuqA12 GLU 19 HA 0.02 0.10 0.58 -0.75 4.29 4.23 2yuqA12 GLU 19 HB2 0.10 0.11 0.03 -0.04 2.09 2.29 2yuqA12 GLU 19 HB3 0.07 -0.02 -0.11 -0.04 1.99 1.89 2yuqA12 GLU 19 HG2 0.06 -0.08 -0.07 -0.04 2.34 2.21 2yuqA12 GLU 19 HG3 0.10 -0.02 -0.01 -0.04 2.34 2.36 2yuqA12 THR 20 H -0.02 0.15 0.13 -0.55 8.28 8.00 2yuqA12 THR 20 HA -0.02 0.17 0.61 -0.75 4.39 4.40 2yuqA12 THR 20 HB -0.07 -0.03 0.23 -0.04 4.32 4.41 2yuqA12 THR 20 HG23 -0.01 0.01 -0.11 -0.04 1.22 1.07 2yuqA12 VAL 21 H -0.06 0.33 0.20 -0.55 8.24 8.15 2yuqA12 VAL 21 HA -0.26 0.08 0.64 -0.75 4.13 3.84 2yuqA12 VAL 21 HB -0.17 0.06 0.11 -0.04 2.12 2.08 2yuqA12 VAL 21 HG13 -0.53 -0.03 -0.13 -0.04 0.97 0.24 2yuqA12 VAL 21 HG23 -0.30 0.04 -0.14 -0.04 0.95 0.51 2yuqA12 VAL 22 H -0.16 0.60 0.32 -0.55 8.24 8.45 2yuqA12 VAL 22 HA -0.01 0.37 1.04 -0.75 4.13 4.78 2yuqA12 VAL 22 HB 0.08 -0.14 -0.06 -0.04 2.12 1.96 2yuqA12 VAL 22 HG13 0.17 0.00 -0.39 -0.04 0.97 0.71 2yuqA12 VAL 22 HG23 0.10 -0.01 -0.01 -0.04 0.95 0.99 2yuqA12 ILE 23 H 0.00 0.60 0.38 -0.55 8.25 8.68 2yuqA12 ILE 23 HA 0.10 0.38 1.10 -0.75 4.18 5.01 2yuqA12 ILE 23 HB -0.01 0.02 0.01 -0.04 1.89 1.87 2yuqA12 ILE 23 HG12 -0.03 -0.03 -0.26 -0.04 1.49 1.13 2yuqA12 ILE 23 HG13 -0.05 -0.10 -0.31 -0.04 1.21 0.70 2yuqA12 ILE 23 HG23 0.03 0.01 -0.12 -0.04 0.93 0.80 2yuqA12 ILE 23 HD13 -0.02 0.00 -0.08 -0.04 0.88 0.74 2yuqA12 ALA 24 H 0.13 0.39 0.29 -0.55 8.40 8.66 2yuqA12 ALA 24 HA 0.05 0.28 0.51 -0.75 4.34 4.43 2yuqA12 ALA 24 HB3 0.09 0.09 0.05 -0.04 1.41 1.59 2yuqA12 LEU 25 H -0.07 0.60 0.33 -0.55 8.37 8.69 2yuqA12 LEU 25 HA -0.26 0.05 0.51 -0.75 4.35 3.89 2yuqA12 LEU 25 HB2 -0.63 -0.08 0.14 -0.04 1.64 1.02 2yuqA12 LEU 25 HB3 -0.78 -0.05 0.08 -0.04 1.64 0.84 2yuqA12 LEU 25 HG -0.13 0.31 0.14 -0.04 1.64 1.92 2yuqA12 LEU 25 HD13 -0.06 0.03 0.05 -0.04 0.93 0.91 2yuqA12 LEU 25 HD23 -0.16 -0.03 -0.00 -0.04 0.89 0.66 2yuqA12 TYR 26 H -0.11 0.06 -0.05 -0.55 8.29 7.63 2yuqA12 TYR 26 HA -0.03 0.25 0.84 -0.75 4.56 4.86 2yuqA12 TYR 26 HB2 -0.36 -0.01 -0.13 -0.04 3.06 2.52 2yuqA12 TYR 26 HB3 -0.06 -0.01 0.07 -0.04 2.98 2.95 2yuqA12 TYR 26 HD2 -0.65 -0.02 -0.04 -0.04 7.15 6.41 2yuqA12 TYR 26 HE2 -0.21 0.04 -0.06 -0.04 6.85 6.58 2yuqA12 ASP 27 H 0.24 0.19 0.06 -0.55 8.40 8.34 2yuqA12 ASP 27 HA 0.21 0.07 0.60 -0.75 4.63 4.76 2yuqA12 ASP 27 HB2 0.12 0.12 0.02 -0.04 2.71 2.92 2yuqA12 ASP 27 HB3 0.12 -0.04 0.07 -0.04 2.70 2.82 2yuqA12 TYR 28 H 0.30 0.14 -0.09 -0.55 8.29 8.09 2yuqA12 TYR 28 HA 0.09 0.13 0.70 -0.75 4.56 4.73 2yuqA12 TYR 28 HB2 -0.21 0.00 -0.01 -0.04 3.06 2.81 2yuqA12 TYR 28 HB3 -0.03 -0.20 0.13 -0.04 2.98 2.85 2yuqA12 TYR 28 HD2 -0.16 -0.08 0.03 -0.04 7.15 6.90 2yuqA12 TYR 28 HE2 -0.00 0.03 -0.07 -0.04 6.85 6.76 2yuqA12 GLN 29 H -0.59 0.20 0.20 -0.55 8.47 7.73 2yuqA12 GLN 29 HA -0.16 0.19 0.93 -0.75 4.36 4.57 2yuqA12 GLN 29 HB2 -0.13 -0.01 0.05 -0.04 2.15 2.01 2yuqA12 GLN 29 HB3 -0.12 0.00 -0.06 -0.04 2.02 1.80 2yuqA12 GLN 29 HG2 -0.02 0.03 0.00 -0.04 2.40 2.37 2yuqA12 GLN 29 HG3 -0.01 0.04 -0.37 -0.04 2.39 2.01 2yuqA12 GLN 29 HE21 0.03 0.01 -0.10 -0.04 6.97 6.87 2yuqA12 GLN 29 HE22 0.02 -0.02 -0.04 -0.04 7.69 7.61 2yuqA12 THR 30 H -0.12 0.30 0.15 -0.55 8.28 8.06 2yuqA12 THR 30 HA -0.14 0.10 0.62 -0.75 4.39 4.21 2yuqA12 THR 30 HB -0.12 0.11 -0.21 -0.04 4.32 4.06 2yuqA12 THR 30 HG23 0.11 0.01 -0.51 -0.04 1.22 0.79 2yuqA12 ASN 31 H -0.03 0.15 0.08 -0.55 8.53 8.18 2yuqA12 ASN 31 HA -0.01 0.27 0.88 -0.75 4.76 5.14 2yuqA12 ASN 31 HB2 -0.02 -0.03 0.08 -0.04 2.88 2.86 2yuqA12 ASN 31 HB3 -0.02 0.02 0.22 -0.04 2.79 2.97 2yuqA12 ASN 31 HD21 -0.04 -0.16 -0.41 -0.04 7.03 6.38 2yuqA12 ASN 31 HD22 -0.02 0.03 -0.13 -0.04 7.74 7.57 2yuqA12 ASP 32 H 0.00 0.13 -0.17 -0.55 8.40 7.81 2yuqA12 ASP 32 HA -0.01 0.27 0.98 -0.75 4.63 5.13 2yuqA12 ASP 32 HB2 0.01 -0.02 0.11 -0.04 2.71 2.77 2yuqA12 ASP 32 HB3 -0.00 -0.11 0.09 -0.04 2.70 2.63 2yuqA12 PRO 33 HA -0.02 0.15 0.42 -0.51 4.44 4.48 2yuqA12 PRO 33 HB2 -0.02 0.05 -0.01 -0.04 2.28 2.26 2yuqA12 PRO 33 HB3 -0.02 0.05 0.10 -0.04 2.02 2.11 2yuqA12 PRO 33 HG2 -0.01 -0.01 0.10 -0.04 2.03 2.06 2yuqA12 PRO 33 HG3 -0.01 0.07 0.09 -0.04 2.03 2.14 2yuqA12 PRO 33 HD2 -0.01 0.04 0.27 -0.04 3.68 3.94 2yuqA12 PRO 33 HD3 -0.01 0.23 0.22 -0.04 3.65 4.04 2yuqA12 GLN 34 H -0.01 0.03 -0.13 -0.55 8.47 7.82 2yuqA12 GLN 34 HA -0.06 0.15 0.54 -0.75 4.36 4.24 2yuqA12 GLN 34 HB2 0.06 0.00 0.03 -0.04 2.15 2.20 2yuqA12 GLN 34 HB3 0.01 0.01 0.07 -0.04 2.02 2.06 2yuqA12 GLN 34 HG2 -0.00 -0.10 0.06 -0.04 2.40 2.31 2yuqA12 GLN 34 HG3 0.01 0.04 -0.14 -0.04 2.39 2.26 2yuqA12 GLN 34 HE21 0.04 -0.01 -0.06 -0.04 6.97 6.90 2yuqA12 GLN 34 HE22 -0.04 0.01 -0.02 -0.04 7.69 7.60 2yuqA12 GLU 35 H 0.01 -0.05 -0.25 -0.55 8.60 7.77 2yuqA12 GLU 35 HA 0.06 -0.08 0.82 -0.75 4.29 4.33 2yuqA12 GLU 35 HB2 0.07 -0.12 0.07 -0.04 2.09 2.06 2yuqA12 GLU 35 HB3 0.19 0.13 -0.01 -0.04 1.99 2.26 2yuqA12 GLU 35 HG2 -0.04 0.16 0.05 -0.04 2.34 2.47 2yuqA12 GLU 35 HG3 -0.02 -0.12 -0.08 -0.04 2.34 2.09 2yuqA12 LEU 36 H 0.10 0.17 -0.01 -0.55 8.37 8.07 2yuqA12 LEU 36 HA 0.11 0.25 0.64 -0.75 4.35 4.60 2yuqA12 LEU 36 HB2 0.07 0.05 -0.62 -0.04 1.64 1.09 2yuqA12 LEU 36 HB3 0.07 -0.06 -0.30 -0.04 1.64 1.31 2yuqA12 LEU 36 HG 0.12 0.07 -0.39 -0.04 1.64 1.39 2yuqA12 LEU 36 HD13 0.18 -0.05 -0.19 -0.04 0.93 0.83 2yuqA12 LEU 36 HD23 0.12 -0.02 -0.15 -0.04 0.89 0.79 2yuqA12 ALA 37 H 0.16 0.18 0.05 -0.55 8.40 8.24 2yuqA12 ALA 37 HA 0.31 0.07 0.68 -0.75 4.34 4.64 2yuqA12 ALA 37 HB3 0.10 -0.00 0.11 -0.04 1.41 1.58 2yuqA12 LEU 38 H 0.29 0.08 0.10 -0.55 8.37 8.30 2yuqA12 LEU 38 HA -0.21 0.14 0.62 -0.75 4.35 4.16 2yuqA12 LEU 38 HB2 0.12 -0.10 0.07 -0.04 1.64 1.68 2yuqA12 LEU 38 HB3 -0.15 0.01 0.10 -0.04 1.64 1.56 2yuqA12 LEU 38 HG -0.11 0.03 -0.14 -0.04 1.64 1.38 2yuqA12 LEU 38 HD13 -0.10 -0.00 -0.13 -0.04 0.93 0.65 2yuqA12 LEU 38 HD23 -0.56 0.02 -0.26 -0.04 0.89 0.05 2yuqA12 ARG 39 H 0.07 0.21 0.15 -0.55 8.46 8.33 2yuqA12 ARG 39 HA 0.16 0.11 0.82 -0.75 4.34 4.68 2yuqA12 ARG 39 HB2 0.24 0.06 -0.18 -0.04 1.90 1.98 2yuqA12 ARG 39 HB3 0.35 -0.04 -0.04 -0.04 1.80 2.03 2yuqA12 ARG 39 HG2 0.14 -0.01 -0.10 -0.04 1.67 1.65 2yuqA12 ARG 39 HG3 0.14 0.21 -0.33 -0.04 1.67 1.64 2yuqA12 ARG 39 HD2 0.12 -0.15 0.10 -0.04 3.22 3.24 2yuqA12 ARG 39 HD3 0.12 0.02 0.01 -0.04 3.22 3.33 2yuqA12 ARG 40 H 0.13 0.08 -0.01 -0.55 8.46 8.11 2yuqA12 ARG 40 HA 0.07 0.18 0.13 -0.75 4.34 3.96 2yuqA12 ARG 40 HB2 0.09 -0.15 -0.17 -0.04 1.90 1.63 2yuqA12 ARG 40 HB3 0.07 -0.00 0.05 -0.04 1.80 1.88 2yuqA12 ARG 40 HG2 0.01 0.03 -0.25 -0.04 1.67 1.42 2yuqA12 ARG 40 HG3 -0.03 0.24 -0.10 -0.04 1.67 1.74 2yuqA12 ARG 40 HD2 -0.01 0.07 0.04 -0.04 3.22 3.28 2yuqA12 ARG 40 HD3 0.06 -0.12 0.02 -0.04 3.22 3.14 2yuqA12 ASN 41 H 0.04 0.51 0.25 -0.55 8.53 8.78 2yuqA12 ASN 41 HA 0.03 0.02 0.34 -0.75 4.76 4.39 2yuqA12 ASN 41 HB2 0.04 0.18 0.35 -0.04 2.88 3.41 2yuqA12 ASN 41 HB3 0.03 -0.05 0.17 -0.04 2.79 2.89 2yuqA12 ASN 41 HD21 0.02 0.01 -0.06 -0.04 7.03 6.97 2yuqA12 ASN 41 HD22 0.01 -0.04 -0.09 -0.04 7.74 7.58 2yuqA12 GLU 42 H 0.14 0.20 0.16 -0.55 8.60 8.55 2yuqA12 GLU 42 HA 0.08 0.13 0.81 -0.75 4.29 4.56 2yuqA12 GLU 42 HB2 0.38 0.10 -0.08 -0.04 2.09 2.45 2yuqA12 GLU 42 HB3 0.07 0.03 -0.02 -0.04 1.99 2.03 2yuqA12 GLU 42 HG2 0.12 0.17 -0.50 -0.04 2.34 2.08 2yuqA12 GLU 42 HG3 0.14 -0.08 -0.12 -0.04 2.34 2.25 2yuqA12 GLU 43 H -0.01 0.12 0.15 -0.55 8.60 8.32 2yuqA12 GLU 43 HA -0.08 0.23 0.66 -0.75 4.29 4.34 2yuqA12 GLU 43 HB2 -0.13 -0.02 0.09 -0.04 2.09 1.99 2yuqA12 GLU 43 HB3 -0.92 -0.02 -0.04 -0.04 1.99 0.97 2yuqA12 GLU 43 HG2 -0.20 0.03 -0.14 -0.04 2.34 1.99 2yuqA12 GLU 43 HG3 -0.06 -0.03 -0.10 -0.04 2.34 2.11 2yuqA12 TYR 44 H -0.27 0.47 0.32 -0.55 8.29 8.26 2yuqA12 TYR 44 HA -0.22 0.08 0.71 -0.75 4.56 4.37 2yuqA12 TYR 44 HB2 -0.03 0.04 -0.02 -0.04 3.06 3.00 2yuqA12 TYR 44 HB3 0.03 -0.04 -0.12 -0.04 2.98 2.81 2yuqA12 TYR 44 HD2 0.05 0.06 -0.32 -0.04 7.15 6.90 2yuqA12 TYR 44 HE2 0.09 0.02 -0.00 -0.04 6.85 6.92 2yuqA12 CYS 45 H 0.05 0.23 0.13 -0.55 8.50 8.36 2yuqA12 CYS 45 HA -0.11 0.16 0.54 -0.75 4.58 4.41 2yuqA12 CYS 45 HB2 0.54 -0.00 0.08 -0.04 2.97 3.54 2yuqA12 CYS 45 HB3 0.23 -0.02 0.00 -0.04 2.97 3.15 2yuqA12 LEU 46 H -0.02 0.50 0.27 -0.55 8.37 8.57 2yuqA12 LEU 46 HA 0.03 0.05 0.72 -0.75 4.35 4.39 2yuqA12 LEU 46 HB2 -0.02 -0.01 0.02 -0.04 1.64 1.60 2yuqA12 LEU 46 HB3 -0.10 0.01 0.22 -0.04 1.64 1.72 2yuqA12 LEU 46 HG -0.30 -0.01 -0.49 -0.04 1.64 0.81 2yuqA12 LEU 46 HD13 -0.30 0.05 -0.09 -0.04 0.93 0.56 2yuqA12 LEU 46 HD23 -0.69 -0.02 -0.10 -0.04 0.89 0.04 2yuqA12 LEU 47 H 0.02 0.36 0.43 -0.55 8.37 8.64 2yuqA12 LEU 47 HA 0.00 0.04 0.44 -0.75 4.35 4.08 2yuqA12 LEU 47 HB2 0.01 -0.03 0.06 -0.04 1.64 1.64 2yuqA12 LEU 47 HB3 0.01 -0.03 -0.02 -0.04 1.64 1.55 2yuqA12 LEU 47 HG 0.06 -0.04 -0.15 -0.04 1.64 1.48 2yuqA12 LEU 47 HD13 0.04 0.04 -0.28 -0.04 0.93 0.68 2yuqA12 LEU 47 HD23 0.05 0.00 -0.11 -0.04 0.89 0.79 2yuqA12 ASP 48 H -0.04 0.30 0.26 -0.55 8.40 8.38 2yuqA12 ASP 48 HA -0.12 0.26 0.90 -0.75 4.63 4.93 2yuqA12 ASP 48 HB2 -0.01 0.04 -0.06 -0.04 2.71 2.64 2yuqA12 ASP 48 HB3 0.01 -0.08 0.05 -0.04 2.70 2.65 2yuqA12 SER 49 H -0.17 0.19 0.10 -0.55 8.46 8.04 2yuqA12 SER 49 HA -0.67 0.16 0.92 -0.75 4.49 4.14 2yuqA12 SER 49 HB2 -0.64 0.09 0.17 -0.04 3.95 3.53 2yuqA12 SER 49 HB3 -0.88 0.02 -0.10 -0.04 3.93 2.93 2yuqA12 SER 50 H -0.01 0.04 -0.06 -0.55 8.46 7.89 2yuqA12 SER 50 HA 0.03 0.05 0.38 -0.75 4.49 4.20 2yuqA12 SER 50 HB2 0.06 0.03 0.03 -0.04 3.95 4.03 2yuqA12 SER 50 HB3 0.05 -0.01 0.12 -0.04 3.93 4.05 2yuqA12 GLU 51 H 0.21 0.02 -0.26 -0.55 8.60 8.02 2yuqA12 GLU 51 HA 0.14 0.20 0.84 -0.75 4.29 4.71 2yuqA12 GLU 51 HB2 0.25 0.28 0.10 -0.04 2.09 2.68 2yuqA12 GLU 51 HB3 0.22 -0.35 0.12 -0.04 1.99 1.94 2yuqA12 GLU 51 HG2 0.13 0.02 0.05 -0.04 2.34 2.50 2yuqA12 GLU 51 HG3 0.09 -0.00 -0.12 -0.04 2.34 2.27 2yuqA12 ILE 52 H 0.03 -0.02 0.13 -0.55 8.25 7.84 2yuqA12 ILE 52 HA 0.15 0.31 0.86 -0.75 4.18 4.75 2yuqA12 ILE 52 HB -0.57 -0.12 0.14 -0.04 1.89 1.31 2yuqA12 ILE 52 HG12 0.05 0.11 -0.09 -0.04 1.49 1.52 2yuqA12 ILE 52 HG13 0.01 -0.04 -0.17 -0.04 1.21 0.97 2yuqA12 ILE 52 HG23 -0.34 0.01 -0.12 -0.04 0.93 0.44 2yuqA12 ILE 52 HD13 -0.08 0.00 -0.01 -0.04 0.88 0.75 2yuqA12 HIS 53 H -0.50 0.05 0.15 -0.55 8.41 7.57 2yuqA12 HIS 53 HA -0.50 0.09 0.51 -0.75 4.63 3.98 2yuqA12 HIS 53 HB2 -0.80 0.02 0.05 -0.04 3.26 2.49 2yuqA12 HIS 53 HB3 -0.71 0.02 0.10 -0.04 3.20 2.56 2yuqA12 HIS 53 HD2 -0.03 -0.02 0.10 -0.04 6.97 6.98 2yuqA12 HIS 53 HE1 -0.09 0.05 0.01 -0.04 7.75 7.67 2yuqA12 TRP 54 H 0.06 -0.02 -0.18 -0.55 7.97 7.29 2yuqA12 TRP 54 HA 0.01 0.39 0.90 -0.75 4.62 5.17 2yuqA12 TRP 54 HB2 -0.08 -0.05 0.08 -0.04 3.23 3.14 2yuqA12 TRP 54 HB3 -0.00 0.03 -0.08 -0.04 3.23 3.13 2yuqA12 TRP 54 HD1 -0.02 -0.03 -0.02 -0.04 7.22 7.11 2yuqA12 TRP 54 HE1 -0.07 0.02 -0.05 -0.04 10.20 10.06 2yuqA12 TRP 54 HE3 -0.04 -0.00 -0.52 -0.04 7.59 6.98 2yuqA12 TRP 54 HZ2 -0.05 0.01 -0.05 -0.04 7.44 7.31 2yuqA12 TRP 54 HZ3 -0.18 0.03 -0.08 -0.04 7.13 6.86 2yuqA12 TRP 54 HH2 -0.04 0.01 -0.03 -0.04 7.19 7.09 2yuqA12 TRP 55 H 0.31 0.54 0.20 -0.55 7.97 8.48 2yuqA12 TRP 55 HA 0.14 0.13 0.82 -0.75 4.62 4.95 2yuqA12 TRP 55 HB2 0.04 -0.01 0.00 -0.04 3.23 3.22 2yuqA12 TRP 55 HB3 0.05 0.06 -0.05 -0.04 3.23 3.26 2yuqA12 TRP 55 HD1 0.04 -0.08 -0.54 -0.04 7.22 6.60 2yuqA12 TRP 55 HE1 -0.03 0.27 0.25 -0.04 10.20 10.64 2yuqA12 TRP 55 HE3 -0.00 -0.04 -0.10 -0.04 7.59 7.40 2yuqA12 TRP 55 HZ2 -0.04 -0.01 0.01 -0.04 7.44 7.36 2yuqA12 TRP 55 HZ3 -0.02 -0.02 -0.11 -0.04 7.13 6.94 2yuqA12 TRP 55 HH2 -0.03 -0.02 -0.04 -0.04 7.19 7.06 2yuqA12 ARG 56 H 0.18 0.43 0.26 -0.55 8.46 8.78 2yuqA12 ARG 56 HA 0.15 0.49 1.11 -0.75 4.34 5.33 2yuqA12 ARG 56 HB2 0.19 -0.04 0.07 -0.04 1.90 2.08 2yuqA12 ARG 56 HB3 0.05 -0.24 0.27 -0.04 1.80 1.84 2yuqA12 ARG 56 HG2 -0.01 0.04 0.02 -0.04 1.67 1.68 2yuqA12 ARG 56 HG3 -0.15 0.09 0.04 -0.04 1.67 1.61 2yuqA12 ARG 56 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 2yuqA12 ARG 56 HD3 0.01 -0.07 -0.01 -0.04 3.22 3.11 2yuqA12 VAL 57 H 0.10 0.31 0.29 -0.55 8.24 8.39 2yuqA12 VAL 57 HA 0.09 0.05 1.07 -0.75 4.13 4.58 2yuqA12 VAL 57 HB 0.18 0.07 -0.02 -0.04 2.12 2.30 2yuqA12 VAL 57 HG13 0.15 0.02 -0.36 -0.04 0.97 0.74 2yuqA12 VAL 57 HG23 0.08 -0.01 -0.24 -0.04 0.95 0.75 2yuqA12 GLN 58 H 0.19 0.44 0.14 -0.55 8.47 8.69 2yuqA12 GLN 58 HA 0.14 0.22 0.78 -0.75 4.36 4.74 2yuqA12 GLN 58 HB2 0.09 -0.00 -0.20 -0.04 2.15 2.00 2yuqA12 GLN 58 HB3 0.16 -0.02 0.05 -0.04 2.02 2.16 2yuqA12 GLN 58 HG2 0.08 0.16 -0.33 -0.04 2.40 2.27 2yuqA12 GLN 58 HG3 0.07 -0.07 -0.27 -0.04 2.39 2.08 2yuqA12 GLN 58 HE21 0.05 -0.01 -0.15 -0.04 6.97 6.82 2yuqA12 GLN 58 HE22 0.03 0.00 -0.08 -0.04 7.69 7.61 2yuqA12 ASP 59 H 0.18 0.62 0.20 -0.55 8.40 8.84 2yuqA12 ASP 59 HA 0.38 0.10 0.47 -0.75 4.63 4.83 2yuqA12 ASP 59 HB2 -0.02 -0.19 0.26 -0.04 2.71 2.71 2yuqA12 ASP 59 HB3 0.14 -0.02 0.15 -0.04 2.70 2.93 2yuqA12 ARG 60 H -0.03 0.21 0.23 -0.55 8.46 8.32 2yuqA12 ARG 60 HA -0.15 0.10 0.33 -0.75 4.34 3.87 2yuqA12 ARG 60 HB2 -0.21 0.04 0.12 -0.04 1.90 1.82 2yuqA12 ARG 60 HB3 0.01 0.04 0.18 -0.04 1.80 1.99 2yuqA12 ARG 60 HG2 -0.07 0.05 -0.32 -0.04 1.67 1.29 2yuqA12 ARG 60 HG3 -0.06 0.03 -0.03 -0.04 1.67 1.57 2yuqA12 ARG 60 HD2 -0.05 0.05 0.06 -0.04 3.22 3.24 2yuqA12 ARG 60 HD3 -0.06 -0.15 0.13 -0.04 3.22 3.11 2yuqA12 ASN 61 H -0.12 -0.15 -0.80 -0.55 8.53 6.91 2yuqA12 ASN 61 HA -0.12 0.14 0.54 -0.75 4.76 4.56 2yuqA12 ASN 61 HB2 -0.61 -0.12 0.06 -0.04 2.88 2.17 2yuqA12 ASN 61 HB3 -0.35 0.05 -0.06 -0.04 2.79 2.38 2yuqA12 ASN 61 HD21 0.05 0.00 -0.01 -0.04 7.03 7.04 2yuqA12 ASN 61 HD22 0.05 0.02 -0.02 -0.04 7.74 7.75 2yuqA12 GLY 62 H -0.30 -0.12 0.02 -0.55 8.43 7.48 2yuqA12 GLY 62 HA2 -0.01 0.06 0.18 -0.51 4.01 3.72 2yuqA12 GLY 62 HA3 0.01 0.20 0.84 -0.51 4.01 4.55 2yuqA12 HIS 63 H -0.16 -0.08 0.19 -0.55 8.41 7.82 2yuqA12 HIS 63 HA 0.03 0.23 1.03 -0.75 4.63 5.17 2yuqA12 HIS 63 HB2 0.08 -0.06 0.12 -0.04 3.26 3.36 2yuqA12 HIS 63 HB3 0.04 0.13 0.08 -0.04 3.20 3.40 2yuqA12 HIS 63 HD2 0.07 0.02 0.02 -0.04 6.97 7.03 2yuqA12 HIS 63 HE1 0.02 0.07 -0.17 -0.04 7.75 7.63 2yuqA12 GLU 64 H 0.09 0.19 0.18 -0.55 8.60 8.51 2yuqA12 GLU 64 HA 0.08 0.31 1.06 -0.75 4.29 4.99 2yuqA12 GLU 64 HB2 -0.01 -0.01 0.03 -0.04 2.09 2.06 2yuqA12 GLU 64 HB3 0.01 0.05 0.19 -0.04 1.99 2.20 2yuqA12 GLU 64 HG2 0.06 0.00 -0.13 -0.04 2.34 2.24 2yuqA12 GLU 64 HG3 0.07 -0.12 -0.17 -0.04 2.34 2.08 2yuqA12 GLY 65 H -0.02 0.26 0.31 -0.55 8.43 8.44 2yuqA12 GLY 65 HA2 -0.26 0.16 0.36 -0.51 4.01 3.76 2yuqA12 GLY 65 HA3 -0.05 0.05 0.30 -0.51 4.01 3.80 2yuqA12 TYR 66 H -0.03 0.36 0.39 -0.55 8.29 8.46 2yuqA12 TYR 66 HA 0.15 0.34 0.93 -0.75 4.56 5.23 2yuqA12 TYR 66 HB2 -0.12 -0.04 0.07 -0.04 3.06 2.94 2yuqA12 TYR 66 HB3 0.06 -0.03 -0.07 -0.04 2.98 2.89 2yuqA12 TYR 66 HD2 0.03 0.02 -0.21 -0.04 7.15 6.95 2yuqA12 TYR 66 HE2 0.02 -0.03 -0.09 -0.04 6.85 6.72 2yuqA12 VAL 67 H 0.33 0.56 0.28 -0.55 8.24 8.87 2yuqA12 VAL 67 HA 0.02 0.21 0.91 -0.75 4.13 4.52 2yuqA12 VAL 67 HB -0.18 0.02 -0.09 -0.04 2.12 1.83 2yuqA12 VAL 67 HG13 -0.13 -0.04 -0.25 -0.04 0.97 0.51 2yuqA12 VAL 67 HG23 0.07 -0.00 -0.14 -0.04 0.95 0.84 2yuqA12 PRO 68 HA -0.66 0.34 0.64 -0.51 4.44 4.25 2yuqA12 PRO 68 HB2 -0.29 -0.09 0.14 -0.04 2.28 1.99 2yuqA12 PRO 68 HB3 -0.58 0.07 0.14 -0.04 2.02 1.61 2yuqA12 PRO 68 HG2 -0.76 -0.06 0.17 -0.04 2.03 1.34 2yuqA12 PRO 68 HG3 -0.67 0.08 0.11 -0.04 2.03 1.51 2yuqA12 PRO 68 HD2 -0.68 0.10 0.20 -0.04 3.68 3.26 2yuqA12 PRO 68 HD3 -0.29 0.18 0.19 -0.04 3.65 3.68 2yuqA12 SER 69 H -0.43 0.80 0.42 -0.55 8.46 8.70 2yuqA12 SER 69 HA -0.33 -0.01 0.28 -0.75 4.49 3.67 2yuqA12 SER 69 HB2 -1.12 -0.01 0.05 -0.04 3.95 2.83 2yuqA12 SER 69 HB3 -0.99 0.20 0.15 -0.04 3.93 3.24 2yuqA12 SER 70 H -0.25 -0.02 -0.47 -0.55 8.46 7.17 2yuqA12 SER 70 HA -0.10 0.06 0.32 -0.75 4.49 4.02 2yuqA12 SER 70 HB2 -0.09 -0.03 0.08 -0.04 3.95 3.86 2yuqA12 SER 70 HB3 0.08 -0.08 0.06 -0.04 3.93 3.94 2yuqA12 TYR 71 H 0.26 0.26 -0.12 -0.55 8.29 8.15 2yuqA12 TYR 71 HA 0.10 -0.06 0.46 -0.75 4.56 4.30 2yuqA12 TYR 71 HB2 -0.07 0.15 0.11 -0.04 3.06 3.21 2yuqA12 TYR 71 HB3 0.02 -0.10 0.01 -0.04 2.98 2.87 2yuqA12 TYR 71 HD2 0.06 0.01 -0.08 -0.04 7.15 7.11 2yuqA12 TYR 71 HE2 0.07 0.01 -0.23 -0.04 6.85 6.66 2yuqA12 LEU 72 H 0.02 0.11 -0.24 -0.55 8.37 7.72 2yuqA12 LEU 72 HA 0.03 0.05 0.21 -0.75 4.35 3.89 2yuqA12 LEU 72 HB2 -0.05 0.10 0.02 -0.04 1.64 1.67 2yuqA12 LEU 72 HB3 0.09 -0.07 -0.10 -0.04 1.64 1.53 2yuqA12 LEU 72 HG -0.00 -0.02 -0.20 -0.04 1.64 1.37 2yuqA12 LEU 72 HD13 0.21 -0.01 -0.20 -0.04 0.93 0.89 2yuqA12 LEU 72 HD23 -0.01 -0.01 -0.27 -0.04 0.89 0.55 2yuqA12 VAL 73 H 0.02 0.01 0.24 -0.55 8.24 7.97 2yuqA12 VAL 73 HA -0.02 0.12 0.74 -0.75 4.13 4.21 2yuqA12 VAL 73 HB -0.03 -0.02 0.05 -0.04 2.12 2.07 2yuqA12 VAL 73 HG13 -0.05 0.15 -0.19 -0.04 0.97 0.84 2yuqA12 VAL 73 HG23 -0.02 -0.04 -0.07 -0.04 0.95 0.77 2yuqA12 GLU 74 H 0.02 0.16 0.09 -0.55 8.60 8.33 2yuqA12 GLU 74 HA 0.04 0.13 0.53 -0.75 4.29 4.23 2yuqA12 GLU 74 HB2 0.07 -0.04 0.11 -0.04 2.09 2.19 2yuqA12 GLU 74 HB3 0.03 -0.01 0.09 -0.04 1.99 2.05 2yuqA12 GLU 74 HG2 0.02 0.15 -0.06 -0.04 2.34 2.41 2yuqA12 GLU 74 HG3 0.07 -0.04 -0.02 -0.04 2.34 2.31 2yuqA12 LYS 75 H -0.02 0.43 0.38 -0.55 8.42 8.66 2yuqA12 LYS 75 HA -0.02 -0.08 0.35 -0.75 4.32 3.82 2yuqA12 LYS 75 HB2 -0.06 -0.07 0.07 -0.04 1.87 1.78 2yuqA12 LYS 75 HB3 -0.04 0.01 0.16 -0.04 1.79 1.88 2yuqA12 LYS 75 HG2 -0.02 -0.04 -0.06 -0.04 1.46 1.29 2yuqA12 LYS 75 HG3 -0.01 0.29 -0.29 -0.04 1.46 1.41 2yuqA12 LYS 75 HD2 -0.02 -0.04 0.00 -0.04 1.69 1.59 2yuqA12 LYS 75 HD3 -0.04 -0.07 -0.04 -0.04 1.68 1.49 2yuqA12 LYS 75 HE2 0.00 -0.05 -0.05 -0.04 2.99 2.86 2yuqA12 LYS 75 HE3 0.01 0.10 -0.07 -0.04 2.99 2.98 2yuqA12 SER 76 H -0.01 0.01 0.19 -0.55 8.46 8.10 2yuqA12 SER 76 HA -0.00 0.08 0.41 -0.75 4.49 4.22 2yuqA12 SER 76 HB2 -0.00 -0.07 0.14 -0.04 3.95 3.97 2yuqA12 SER 76 HB3 -0.01 -0.01 0.18 -0.04 3.93 4.04 2yuqA12 PRO 77 HA 0.00 0.13 0.43 -0.51 4.44 4.50 2yuqA12 PRO 77 HB2 0.00 -0.01 0.00 -0.04 2.28 2.24 2yuqA12 PRO 77 HB3 0.00 0.05 0.12 -0.04 2.02 2.15 2yuqA12 PRO 77 HG2 0.00 -0.02 0.09 -0.04 2.03 2.06 2yuqA12 PRO 77 HG3 0.00 0.03 0.09 -0.04 2.03 2.11 2yuqA12 PRO 77 HD2 -0.00 0.04 0.25 -0.04 3.68 3.93 2yuqA12 PRO 77 HD3 0.00 0.19 0.19 -0.04 3.65 4.00 2yuqA12 ASN 78 H 0.00 0.07 -0.18 -0.55 8.53 7.88 2yuqA12 ASN 78 HA 0.00 0.15 0.82 -0.75 4.76 4.98 2yuqA12 ASN 78 HB2 0.00 0.01 0.00 -0.04 2.88 2.85 2yuqA12 ASN 78 HB3 -0.00 -0.04 0.06 -0.04 2.79 2.77 2yuqA12 ASN 78 HD21 -0.00 -0.01 -0.01 -0.04 7.03 6.96 2yuqA12 ASN 78 HD22 -0.00 -0.00 -0.07 -0.04 7.74 7.62 2yuqA12 ASN 79 H 0.01 0.17 0.14 -0.55 8.53 8.30 2yuqA12 ASN 79 HA 0.01 0.16 0.87 -0.75 4.76 5.05 2yuqA12 ASN 79 HB2 0.02 0.07 -0.05 -0.04 2.88 2.88 2yuqA12 ASN 79 HB3 0.02 -0.03 0.08 -0.04 2.79 2.82 2yuqA12 ASN 79 HD21 0.01 -0.11 -0.36 -0.04 7.03 6.54 2yuqA12 ASN 79 HD22 0.02 0.05 -0.33 -0.04 7.74 7.44 2yuqA12 LEU 80 H -0.00 0.19 0.12 -0.55 8.37 8.13 2yuqA12 LEU 80 HA -0.03 0.18 0.89 -0.75 4.35 4.64 2yuqA12 LEU 80 HB2 -0.02 0.03 0.03 -0.04 1.64 1.65 2yuqA12 LEU 80 HB3 -0.03 -0.02 0.06 -0.04 1.64 1.61 2yuqA12 LEU 80 HG -0.01 0.02 -0.26 -0.04 1.64 1.35 2yuqA12 LEU 80 HD13 -0.02 0.01 -0.04 -0.04 0.93 0.85 2yuqA12 LEU 80 HD23 -0.02 0.00 0.04 -0.04 0.89 0.87 2yuqA12 GLU 81 H -0.07 0.12 0.14 -0.55 8.60 8.25 2yuqA12 GLU 81 HA -0.16 0.03 0.33 -0.75 4.29 3.75 2yuqA12 GLU 81 HB2 -0.09 -0.07 -0.14 -0.04 2.09 1.75 2yuqA12 GLU 81 HB3 -0.14 0.18 0.14 -0.04 1.99 2.13 2yuqA12 GLU 81 HG2 -0.45 0.05 0.09 -0.04 2.34 1.99 2yuqA12 GLU 81 HG3 -0.15 -0.03 0.05 -0.04 2.34 2.17 2yuqA12 THR 82 H -0.10 -0.03 -0.17 -0.55 8.28 7.43 2yuqA12 THR 82 HA -0.05 0.08 0.23 -0.75 4.39 3.89 2yuqA12 THR 82 HB -0.03 -0.03 -0.02 -0.04 4.32 4.20 2yuqA12 THR 82 HG23 0.04 -0.00 -0.15 -0.04 1.22 1.06 2yuqA12 TYR 83 H 0.14 0.14 0.09 -0.55 8.29 8.11 2yuqA12 TYR 83 HA 0.05 0.18 0.86 -0.75 4.56 4.89 2yuqA12 TYR 83 HB2 0.04 -0.02 0.21 -0.04 3.06 3.25 2yuqA12 TYR 83 HB3 0.06 -0.01 0.05 -0.04 2.98 3.04 2yuqA12 TYR 83 HD2 0.02 -0.05 0.01 -0.04 7.15 7.09 2yuqA12 TYR 83 HE2 0.01 -0.03 -0.01 -0.04 6.85 6.77 2yuqA12 GLU 84 H 0.12 0.29 -0.09 -0.55 8.60 8.38 2yuqA12 GLU 84 HA 0.13 0.13 0.88 -0.75 4.29 4.68 2yuqA12 GLU 84 HB2 0.07 -0.05 -0.17 -0.04 2.09 1.90 2yuqA12 GLU 84 HB3 0.09 0.01 0.10 -0.04 1.99 2.15 2yuqA12 GLU 84 HG2 0.06 -0.08 -0.05 -0.04 2.34 2.23 2yuqA12 GLU 84 HG3 0.05 0.06 -0.02 -0.04 2.34 2.38 2yuqA12 TRP 85 H 0.22 0.27 -0.12 -0.55 7.97 7.79 2yuqA12 TRP 85 HA 0.02 0.17 0.32 -0.75 4.62 4.38 2yuqA12 TRP 85 HB2 0.03 0.14 -0.06 -0.04 3.23 3.30 2yuqA12 TRP 85 HB3 0.06 -0.03 -0.20 -0.04 3.23 3.01 2yuqA12 TRP 85 HD1 0.03 -0.00 -0.02 -0.04 7.22 7.18 2yuqA12 TRP 85 HE1 0.02 -0.00 -0.01 -0.04 10.20 10.17 2yuqA12 TRP 85 HE3 0.01 0.05 0.04 -0.04 7.59 7.65 2yuqA12 TRP 85 HZ2 0.01 -0.01 -0.00 -0.04 7.44 7.40 2yuqA12 TRP 85 HZ3 0.01 -0.00 0.01 -0.04 7.13 7.10 2yuqA12 TRP 85 HH2 0.01 -0.01 0.00 -0.04 7.19 7.15