============================================================================= 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 -2.237 -9.902 -7.127 -99.200 -91.000 TRP6 15 1.020 -0.301 -8.563 -7.279 -99.200 -91.000 TYR 26 0.840 -10.985 7.074 -12.959 -99.200 -91.000 TYR 28 0.840 -0.897 9.720 -11.221 -99.200 -91.000 TYR 44 0.840 -0.839 -1.263 -9.925 -99.200 -91.000 HIS 53 0.900 -4.213 13.962 1.384 -99.200 -91.000 TRP 54 1.040 0.580 12.516 -2.440 -99.200 -91.000 TRP6 54 1.020 -0.074 12.528 -4.707 -99.200 -91.000 TRP 55 1.040 -2.609 5.117 1.043 -99.200 -91.000 TRP6 55 1.020 -4.539 3.767 0.913 -99.200 -91.000 HIS 63 0.900 8.460 -1.501 -13.182 -99.200 -91.000 TYR 66 0.840 5.880 8.481 -2.089 -99.200 -91.000 TYR 71 0.840 -6.422 8.312 -10.400 -99.200 -91.000 TYR 83 0.840 -9.343 -22.216 8.301 -99.200 -91.000 TRP 85 1.040 -13.757 -28.969 13.571 -99.200 -91.000 TRP6 85 1.020 -13.564 -26.813 14.511 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yuqA6 GLY 1 HA2 0.00 -0.04 0.13 -0.51 4.01 3.59 2yuqA6 GLY 1 HA3 0.00 -0.11 0.22 -0.51 4.01 3.60 2yuqA6 SER 2 H 0.00 0.04 0.08 -0.55 8.46 8.03 2yuqA6 SER 2 HA 0.00 0.03 0.45 -0.75 4.49 4.21 2yuqA6 SER 2 HB2 0.00 -0.02 0.10 -0.04 3.95 3.98 2yuqA6 SER 2 HB3 0.00 -0.01 0.11 -0.04 3.93 3.98 2yuqA6 SER 3 H 0.00 0.22 0.22 -0.55 8.46 8.35 2yuqA6 SER 3 HA 0.00 0.08 0.50 -0.75 4.49 4.32 2yuqA6 SER 3 HB2 0.00 0.20 -0.32 -0.04 3.95 3.79 2yuqA6 SER 3 HB3 0.00 -0.01 -0.08 -0.04 3.93 3.80 2yuqA6 GLY 4 H 0.00 0.12 0.14 -0.55 8.43 8.15 2yuqA6 GLY 4 HA2 0.00 0.02 0.33 -0.51 4.01 3.85 2yuqA6 GLY 4 HA3 0.00 0.14 0.68 -0.51 4.01 4.32 2yuqA6 SER 5 H 0.00 0.18 0.16 -0.55 8.46 8.26 2yuqA6 SER 5 HA 0.00 0.18 0.94 -0.75 4.49 4.86 2yuqA6 SER 5 HB2 0.00 -0.00 -0.03 -0.04 3.95 3.88 2yuqA6 SER 5 HB3 0.00 -0.01 0.13 -0.04 3.93 4.01 2yuqA6 SER 6 H 0.00 0.25 0.05 -0.55 8.46 8.22 2yuqA6 SER 6 HA 0.00 0.11 0.82 -0.75 4.49 4.67 2yuqA6 SER 6 HB2 0.00 -0.01 -0.03 -0.04 3.95 3.87 2yuqA6 SER 6 HB3 0.00 0.08 -0.15 -0.04 3.93 3.82 2yuqA6 GLY 7 H 0.00 0.15 -0.05 -0.55 8.43 7.99 2yuqA6 GLY 7 HA2 -0.00 0.02 0.35 -0.51 4.01 3.87 2yuqA6 GLY 7 HA3 -0.00 0.11 0.51 -0.51 4.01 4.12 2yuqA6 GLU 8 H -0.00 0.21 0.12 -0.55 8.60 8.39 2yuqA6 GLU 8 HA 0.00 0.16 0.94 -0.75 4.29 4.64 2yuqA6 GLU 8 HB2 0.00 -0.05 -0.09 -0.04 2.09 1.90 2yuqA6 GLU 8 HB3 0.00 0.01 0.04 -0.04 1.99 2.00 2yuqA6 GLU 8 HG2 0.00 -0.03 -0.01 -0.04 2.34 2.27 2yuqA6 GLU 8 HG3 0.00 0.22 -0.05 -0.04 2.34 2.48 2yuqA6 ASP 9 H -0.00 0.12 0.11 -0.55 8.40 8.08 2yuqA6 ASP 9 HA -0.01 0.05 0.47 -0.75 4.63 4.39 2yuqA6 ASP 9 HB2 -0.01 0.02 0.03 -0.04 2.71 2.70 2yuqA6 ASP 9 HB3 -0.01 0.05 0.08 -0.04 2.70 2.78 2yuqA6 ASN 10 H -0.01 0.08 0.15 -0.55 8.53 8.20 2yuqA6 ASN 10 HA -0.00 0.04 0.47 -0.75 4.76 4.52 2yuqA6 ASN 10 HB2 -0.00 -0.00 0.10 -0.04 2.88 2.93 2yuqA6 ASN 10 HB3 -0.01 -0.02 0.10 -0.04 2.79 2.82 2yuqA6 ASN 10 HD21 -0.01 -0.08 -0.28 -0.04 7.03 6.62 2yuqA6 ASN 10 HD22 -0.00 0.08 -0.15 -0.04 7.74 7.62 2yuqA6 ARG 11 H 0.00 0.08 0.16 -0.55 8.46 8.15 2yuqA6 ARG 11 HA 0.01 0.04 0.41 -0.75 4.34 4.04 2yuqA6 ARG 11 HB2 0.01 -0.01 0.16 -0.04 1.90 2.02 2yuqA6 ARG 11 HB3 0.01 -0.01 0.11 -0.04 1.80 1.88 2yuqA6 ARG 11 HG2 0.01 0.01 0.02 -0.04 1.67 1.67 2yuqA6 ARG 11 HG3 0.01 -0.01 0.00 -0.04 1.67 1.63 2yuqA6 ARG 11 HD2 0.02 -0.02 -0.12 -0.04 3.22 3.06 2yuqA6 ARG 11 HD3 0.02 0.05 -0.33 -0.04 3.22 2.92 2yuqA6 ARG 12 H 0.01 0.21 0.20 -0.55 8.46 8.33 2yuqA6 ARG 12 HA 0.01 0.07 0.53 -0.75 4.34 4.20 2yuqA6 ARG 12 HB2 -0.00 0.01 -0.47 -0.04 1.90 1.40 2yuqA6 ARG 12 HB3 -0.01 -0.00 -0.06 -0.04 1.80 1.68 2yuqA6 ARG 12 HG2 -0.00 0.12 0.03 -0.04 1.67 1.78 2yuqA6 ARG 12 HG3 0.00 -0.02 0.13 -0.04 1.67 1.74 2yuqA6 ARG 12 HD2 -0.01 -0.03 -0.05 -0.04 3.22 3.08 2yuqA6 ARG 12 HD3 -0.01 -0.02 -0.00 -0.04 3.22 3.14 2yuqA6 PRO 13 HA 0.06 -0.01 0.45 -0.51 4.44 4.43 2yuqA6 PRO 13 HB2 0.08 0.15 -0.09 -0.04 2.28 2.38 2yuqA6 PRO 13 HB3 0.07 -0.00 0.05 -0.04 2.02 2.10 2yuqA6 PRO 13 HG2 0.03 0.08 0.04 -0.04 2.03 2.13 2yuqA6 PRO 13 HG3 0.04 0.01 0.04 -0.04 2.03 2.08 2yuqA6 PRO 13 HD2 0.01 0.12 0.21 -0.04 3.68 3.98 2yuqA6 PRO 13 HD3 0.03 0.11 0.12 -0.04 3.65 3.86 2yuqA6 LEU 14 H 0.07 -0.02 0.17 -0.55 8.37 8.05 2yuqA6 LEU 14 HA -0.14 0.23 0.88 -0.75 4.35 4.56 2yuqA6 LEU 14 HB2 -0.58 -0.12 0.17 -0.04 1.64 1.06 2yuqA6 LEU 14 HB3 -0.50 0.02 0.03 -0.04 1.64 1.15 2yuqA6 LEU 14 HG -0.07 0.04 -0.05 -0.04 1.64 1.51 2yuqA6 LEU 14 HD13 -0.11 -0.01 0.03 -0.04 0.93 0.79 2yuqA6 LEU 14 HD23 -0.14 0.02 -0.02 -0.04 0.89 0.71 2yuqA6 TRP 15 H 0.08 -0.06 0.11 -0.55 7.97 7.56 2yuqA6 TRP 15 HA -0.01 0.11 0.43 -0.75 4.62 4.40 2yuqA6 TRP 15 HB2 -0.00 0.09 -0.04 -0.04 3.23 3.24 2yuqA6 TRP 15 HB3 -0.01 -0.03 0.10 -0.04 3.23 3.26 2yuqA6 TRP 15 HD1 -0.01 -0.04 0.07 -0.04 7.22 7.20 2yuqA6 TRP 15 HE1 -0.04 0.00 0.02 -0.04 10.20 10.15 2yuqA6 TRP 15 HE3 -0.02 0.02 -0.03 -0.04 7.59 7.51 2yuqA6 TRP 15 HZ2 -0.13 0.01 -0.02 -0.04 7.44 7.26 2yuqA6 TRP 15 HZ3 -0.04 0.05 -0.06 -0.04 7.13 7.04 2yuqA6 TRP 15 HH2 -0.13 -0.01 -0.10 -0.04 7.19 6.91 2yuqA6 GLU 16 H 0.27 0.09 0.11 -0.55 8.60 8.52 2yuqA6 GLU 16 HA 0.09 0.28 0.85 -0.75 4.29 4.76 2yuqA6 GLU 16 HB2 0.10 -0.04 0.08 -0.04 2.09 2.18 2yuqA6 GLU 16 HB3 0.06 -0.11 0.04 -0.04 1.99 1.94 2yuqA6 GLU 16 HG2 0.04 -0.02 0.00 -0.04 2.34 2.32 2yuqA6 GLU 16 HG3 0.04 0.10 -0.02 -0.04 2.34 2.43 2yuqA6 PRO 17 HA 0.05 0.15 0.43 -0.51 4.44 4.56 2yuqA6 PRO 17 HB2 0.04 0.03 0.01 -0.04 2.28 2.32 2yuqA6 PRO 17 HB3 0.05 0.03 0.10 -0.04 2.02 2.16 2yuqA6 PRO 17 HG2 0.05 -0.08 0.16 -0.04 2.03 2.11 2yuqA6 PRO 17 HG3 0.05 0.08 0.10 -0.04 2.03 2.23 2yuqA6 PRO 17 HD2 0.05 0.07 0.23 -0.04 3.68 4.00 2yuqA6 PRO 17 HD3 0.06 0.23 0.18 -0.04 3.65 4.08 2yuqA6 GLU 18 H 0.04 0.08 0.02 -0.55 8.60 8.20 2yuqA6 GLU 18 HA 0.02 0.04 0.34 -0.75 4.29 3.94 2yuqA6 GLU 18 HB2 0.03 -0.02 0.12 -0.04 2.09 2.18 2yuqA6 GLU 18 HB3 0.03 -0.02 -0.00 -0.04 1.99 1.95 2yuqA6 GLU 18 HG2 0.01 0.03 -0.05 -0.04 2.34 2.29 2yuqA6 GLU 18 HG3 0.02 -0.01 0.05 -0.04 2.34 2.36 2yuqA6 GLU 19 H 0.04 -0.09 -0.50 -0.55 8.60 7.50 2yuqA6 GLU 19 HA 0.01 0.04 0.43 -0.75 4.29 4.02 2yuqA6 GLU 19 HB2 0.08 0.05 -0.03 -0.04 2.09 2.14 2yuqA6 GLU 19 HB3 0.04 0.01 -0.01 -0.04 1.99 1.99 2yuqA6 GLU 19 HG2 0.04 0.05 -0.01 -0.04 2.34 2.39 2yuqA6 GLU 19 HG3 0.05 -0.09 -0.04 -0.04 2.34 2.21 2yuqA6 THR 20 H -0.03 0.11 0.17 -0.55 8.28 7.99 2yuqA6 THR 20 HA -0.04 0.21 0.77 -0.75 4.39 4.58 2yuqA6 THR 20 HB -0.09 -0.04 0.22 -0.04 4.32 4.37 2yuqA6 THR 20 HG23 -0.07 -0.00 -0.08 -0.04 1.22 1.03 2yuqA6 VAL 21 H -0.07 0.32 0.22 -0.55 8.24 8.16 2yuqA6 VAL 21 HA -0.23 0.17 0.99 -0.75 4.13 4.31 2yuqA6 VAL 21 HB -0.19 0.06 0.09 -0.04 2.12 2.04 2yuqA6 VAL 21 HG13 -0.67 -0.00 -0.13 -0.04 0.97 0.14 2yuqA6 VAL 21 HG23 -0.27 0.03 -0.20 -0.04 0.95 0.47 2yuqA6 VAL 22 H -0.13 0.72 0.37 -0.55 8.24 8.65 2yuqA6 VAL 22 HA -0.01 0.31 1.08 -0.75 4.13 4.76 2yuqA6 VAL 22 HB 0.08 -0.14 0.05 -0.04 2.12 2.07 2yuqA6 VAL 22 HG13 0.13 -0.01 -0.43 -0.04 0.97 0.62 2yuqA6 VAL 22 HG23 0.10 0.02 -0.10 -0.04 0.95 0.93 2yuqA6 ILE 23 H 0.03 0.30 0.39 -0.55 8.25 8.42 2yuqA6 ILE 23 HA 0.12 0.37 1.03 -0.75 4.18 4.94 2yuqA6 ILE 23 HB 0.00 0.01 0.01 -0.04 1.89 1.87 2yuqA6 ILE 23 HG12 0.00 -0.02 -0.24 -0.04 1.49 1.20 2yuqA6 ILE 23 HG13 -0.02 -0.10 -0.56 -0.04 1.21 0.48 2yuqA6 ILE 23 HG23 0.04 0.03 -0.09 -0.04 0.93 0.87 2yuqA6 ILE 23 HD13 -0.00 0.01 -0.09 -0.04 0.88 0.75 2yuqA6 ALA 24 H 0.13 0.35 0.22 -0.55 8.40 8.55 2yuqA6 ALA 24 HA 0.04 0.25 0.64 -0.75 4.34 4.51 2yuqA6 ALA 24 HB3 0.06 0.09 -0.06 -0.04 1.41 1.46 2yuqA6 LEU 25 H -0.09 0.56 0.29 -0.55 8.37 8.58 2yuqA6 LEU 25 HA -0.29 0.04 0.45 -0.75 4.35 3.80 2yuqA6 LEU 25 HB2 -0.77 -0.06 0.15 -0.04 1.64 0.92 2yuqA6 LEU 25 HB3 -0.95 -0.04 0.07 -0.04 1.64 0.68 2yuqA6 LEU 25 HG -0.16 0.24 0.15 -0.04 1.64 1.83 2yuqA6 LEU 25 HD13 -0.13 -0.01 0.06 -0.04 0.93 0.81 2yuqA6 LEU 25 HD23 -0.17 -0.03 0.01 -0.04 0.89 0.66 2yuqA6 TYR 26 H -0.06 0.11 -0.06 -0.55 8.29 7.74 2yuqA6 TYR 26 HA 0.04 0.21 0.83 -0.75 4.56 4.88 2yuqA6 TYR 26 HB2 0.04 -0.02 -0.13 -0.04 3.06 2.91 2yuqA6 TYR 26 HB3 0.04 0.03 -0.00 -0.04 2.98 3.01 2yuqA6 TYR 26 HD2 -0.60 -0.01 -0.05 -0.04 7.15 6.46 2yuqA6 TYR 26 HE2 -0.22 0.03 -0.05 -0.04 6.85 6.57 2yuqA6 ASP 27 H 0.22 0.18 0.04 -0.55 8.40 8.29 2yuqA6 ASP 27 HA 0.19 0.05 0.28 -0.75 4.63 4.40 2yuqA6 ASP 27 HB2 0.11 0.14 0.04 -0.04 2.71 2.96 2yuqA6 ASP 27 HB3 0.12 -0.11 0.13 -0.04 2.70 2.81 2yuqA6 TYR 28 H 0.29 0.17 0.10 -0.55 8.29 8.30 2yuqA6 TYR 28 HA 0.07 0.04 0.49 -0.75 4.56 4.41 2yuqA6 TYR 28 HB2 -0.36 0.02 0.09 -0.04 3.06 2.77 2yuqA6 TYR 28 HB3 -0.08 -0.20 0.20 -0.04 2.98 2.86 2yuqA6 TYR 28 HD2 -0.15 -0.01 0.07 -0.04 7.15 7.02 2yuqA6 TYR 28 HE2 -0.00 0.01 0.00 -0.04 6.85 6.82 2yuqA6 GLN 29 H -0.48 0.15 0.21 -0.55 8.47 7.81 2yuqA6 GLN 29 HA -0.20 0.20 0.92 -0.75 4.36 4.53 2yuqA6 GLN 29 HB2 -0.14 -0.01 0.09 -0.04 2.15 2.05 2yuqA6 GLN 29 HB3 -0.14 -0.03 -0.05 -0.04 2.02 1.76 2yuqA6 GLN 29 HG2 -0.04 -0.00 -0.02 -0.04 2.40 2.29 2yuqA6 GLN 29 HG3 -0.03 0.10 -0.31 -0.04 2.39 2.11 2yuqA6 GLN 29 HE21 0.01 0.02 -0.04 -0.04 6.97 6.92 2yuqA6 GLN 29 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 2yuqA6 THR 30 H -0.17 0.24 0.03 -0.55 8.28 7.83 2yuqA6 THR 30 HA -0.17 0.04 0.50 -0.75 4.39 4.00 2yuqA6 THR 30 HB -0.27 0.16 -0.16 -0.04 4.32 4.01 2yuqA6 THR 30 HG23 0.04 0.08 -0.46 -0.04 1.22 0.83 2yuqA6 ASN 31 H -0.07 0.17 0.03 -0.55 8.53 8.12 2yuqA6 ASN 31 HA -0.04 0.20 0.65 -0.75 4.76 4.82 2yuqA6 ASN 31 HB2 -0.04 -0.03 0.09 -0.04 2.88 2.86 2yuqA6 ASN 31 HB3 -0.03 0.01 0.18 -0.04 2.79 2.90 2yuqA6 ASN 31 HD21 -0.03 -0.03 -0.02 -0.04 7.03 6.92 2yuqA6 ASN 31 HD22 -0.02 0.01 0.01 -0.04 7.74 7.70 2yuqA6 ASP 32 H -0.03 0.30 -0.74 -0.55 8.40 7.38 2yuqA6 ASP 32 HA -0.03 0.24 0.94 -0.75 4.63 5.03 2yuqA6 ASP 32 HB2 -0.03 -0.02 -0.06 -0.04 2.71 2.56 2yuqA6 ASP 32 HB3 -0.03 -0.11 -0.06 -0.04 2.70 2.46 2yuqA6 PRO 33 HA -0.03 0.17 0.49 -0.51 4.44 4.56 2yuqA6 PRO 33 HB2 -0.02 0.05 0.01 -0.04 2.28 2.28 2yuqA6 PRO 33 HB3 -0.02 0.06 0.12 -0.04 2.02 2.13 2yuqA6 PRO 33 HG2 -0.02 -0.07 0.16 -0.04 2.03 2.06 2yuqA6 PRO 33 HG3 -0.02 0.08 0.11 -0.04 2.03 2.16 2yuqA6 PRO 33 HD2 -0.02 0.06 0.25 -0.04 3.68 3.93 2yuqA6 PRO 33 HD3 -0.02 0.22 0.21 -0.04 3.65 4.02 2yuqA6 GLN 34 H -0.02 0.12 0.02 -0.55 8.47 8.03 2yuqA6 GLN 34 HA -0.08 0.13 0.44 -0.75 4.36 4.10 2yuqA6 GLN 34 HB2 0.06 0.01 0.12 -0.04 2.15 2.30 2yuqA6 GLN 34 HB3 -0.00 -0.00 0.09 -0.04 2.02 2.07 2yuqA6 GLN 34 HG2 -0.01 0.05 -0.39 -0.04 2.40 2.01 2yuqA6 GLN 34 HG3 0.01 0.00 -0.05 -0.04 2.39 2.31 2yuqA6 GLN 34 HE21 -0.04 0.01 -0.02 -0.04 6.97 6.89 2yuqA6 GLN 34 HE22 -0.03 0.01 0.01 -0.04 7.69 7.64 2yuqA6 GLU 35 H -0.02 0.11 -1.07 -0.55 8.60 7.07 2yuqA6 GLU 35 HA 0.04 -0.00 1.02 -0.75 4.29 4.59 2yuqA6 GLU 35 HB2 -0.00 -0.10 -0.07 -0.04 2.09 1.88 2yuqA6 GLU 35 HB3 0.09 0.10 -0.05 -0.04 1.99 2.10 2yuqA6 GLU 35 HG2 -0.11 0.10 -0.04 -0.04 2.34 2.25 2yuqA6 GLU 35 HG3 -0.08 -0.12 -0.29 -0.04 2.34 1.82 2yuqA6 LEU 36 H 0.11 0.30 0.13 -0.55 8.37 8.36 2yuqA6 LEU 36 HA 0.07 0.27 0.87 -0.75 4.35 4.80 2yuqA6 LEU 36 HB2 0.06 0.17 -0.57 -0.04 1.64 1.27 2yuqA6 LEU 36 HB3 0.09 -0.09 -0.29 -0.04 1.64 1.31 2yuqA6 LEU 36 HG 0.12 0.05 -0.50 -0.04 1.64 1.28 2yuqA6 LEU 36 HD13 0.17 0.07 -0.24 -0.04 0.93 0.89 2yuqA6 LEU 36 HD23 0.13 -0.02 -0.31 -0.04 0.89 0.65 2yuqA6 ALA 37 H 0.09 0.18 0.05 -0.55 8.40 8.18 2yuqA6 ALA 37 HA 0.14 0.07 0.65 -0.75 4.34 4.44 2yuqA6 ALA 37 HB3 0.01 0.05 0.19 -0.04 1.41 1.62 2yuqA6 LEU 38 H 0.23 0.10 0.09 -0.55 8.37 8.24 2yuqA6 LEU 38 HA -0.13 0.03 0.27 -0.75 4.35 3.77 2yuqA6 LEU 38 HB2 0.11 -0.08 0.13 -0.04 1.64 1.75 2yuqA6 LEU 38 HB3 -0.07 0.03 0.00 -0.04 1.64 1.56 2yuqA6 LEU 38 HG -0.08 0.04 -0.07 -0.04 1.64 1.49 2yuqA6 LEU 38 HD13 -0.08 -0.01 -0.09 -0.04 0.93 0.71 2yuqA6 LEU 38 HD23 -0.68 0.00 -0.16 -0.04 0.89 0.01 2yuqA6 ARG 39 H 0.13 0.15 0.09 -0.55 8.46 8.28 2yuqA6 ARG 39 HA 0.16 0.16 0.91 -0.75 4.34 4.82 2yuqA6 ARG 39 HB2 0.26 0.03 -0.06 -0.04 1.90 2.09 2yuqA6 ARG 39 HB3 0.31 -0.04 0.00 -0.04 1.80 2.04 2yuqA6 ARG 39 HG2 0.13 -0.03 -0.07 -0.04 1.67 1.67 2yuqA6 ARG 39 HG3 0.13 0.16 -0.16 -0.04 1.67 1.76 2yuqA6 ARG 39 HD2 0.11 -0.04 0.07 -0.04 3.22 3.32 2yuqA6 ARG 39 HD3 0.13 0.02 -0.02 -0.04 3.22 3.31 2yuqA6 ARG 40 H 0.13 0.11 0.01 -0.55 8.46 8.16 2yuqA6 ARG 40 HA 0.08 0.15 0.14 -0.75 4.34 3.96 2yuqA6 ARG 40 HB2 0.11 -0.16 0.03 -0.04 1.90 1.84 2yuqA6 ARG 40 HB3 0.08 0.02 0.07 -0.04 1.80 1.92 2yuqA6 ARG 40 HG2 0.03 0.04 -0.16 -0.04 1.67 1.53 2yuqA6 ARG 40 HG3 0.01 0.21 -0.06 -0.04 1.67 1.79 2yuqA6 ARG 40 HD2 0.09 -0.12 0.06 -0.04 3.22 3.21 2yuqA6 ARG 40 HD3 0.05 -0.01 -0.00 -0.04 3.22 3.22 2yuqA6 ASN 41 H 0.04 0.43 0.22 -0.55 8.53 8.68 2yuqA6 ASN 41 HA 0.04 -0.00 0.34 -0.75 4.76 4.38 2yuqA6 ASN 41 HB2 0.05 0.23 0.17 -0.04 2.88 3.29 2yuqA6 ASN 41 HB3 0.04 -0.04 0.18 -0.04 2.79 2.93 2yuqA6 ASN 41 HD21 0.03 0.03 -0.09 -0.04 7.03 6.97 2yuqA6 ASN 41 HD22 0.02 -0.01 -0.06 -0.04 7.74 7.64 2yuqA6 GLU 42 H 0.14 0.14 0.12 -0.55 8.60 8.45 2yuqA6 GLU 42 HA 0.09 0.10 0.77 -0.75 4.29 4.49 2yuqA6 GLU 42 HB2 0.32 0.19 -0.10 -0.04 2.09 2.46 2yuqA6 GLU 42 HB3 0.04 0.01 -0.02 -0.04 1.99 1.98 2yuqA6 GLU 42 HG2 0.09 0.32 -0.22 -0.04 2.34 2.49 2yuqA6 GLU 42 HG3 0.13 -0.08 -0.15 -0.04 2.34 2.20 2yuqA6 GLU 43 H 0.04 0.10 0.16 -0.55 8.60 8.36 2yuqA6 GLU 43 HA -0.04 0.30 0.72 -0.75 4.29 4.51 2yuqA6 GLU 43 HB2 0.03 -0.05 0.11 -0.04 2.09 2.15 2yuqA6 GLU 43 HB3 -0.77 -0.01 0.03 -0.04 1.99 1.21 2yuqA6 GLU 43 HG2 -0.13 0.06 -0.06 -0.04 2.34 2.17 2yuqA6 GLU 43 HG3 0.02 -0.05 -0.05 -0.04 2.34 2.22 2yuqA6 TYR 44 H -0.20 0.60 0.37 -0.55 8.29 8.51 2yuqA6 TYR 44 HA -0.25 0.14 0.76 -0.75 4.56 4.46 2yuqA6 TYR 44 HB2 -0.05 -0.03 -0.09 -0.04 3.06 2.85 2yuqA6 TYR 44 HB3 -0.03 -0.03 -0.13 -0.04 2.98 2.76 2yuqA6 TYR 44 HD2 0.02 0.06 -0.39 -0.04 7.15 6.80 2yuqA6 TYR 44 HE2 0.07 0.05 -0.06 -0.04 6.85 6.87 2yuqA6 CYS 45 H -0.20 0.31 0.19 -0.55 8.50 8.25 2yuqA6 CYS 45 HA -0.21 0.19 0.69 -0.75 4.58 4.50 2yuqA6 CYS 45 HB2 -0.01 -0.02 0.07 -0.04 2.97 2.97 2yuqA6 CYS 45 HB3 0.07 -0.01 0.10 -0.04 2.97 3.09 2yuqA6 LEU 46 H -0.07 0.72 0.36 -0.55 8.37 8.83 2yuqA6 LEU 46 HA -0.02 0.05 0.62 -0.75 4.35 4.24 2yuqA6 LEU 46 HB2 -0.09 0.00 0.01 -0.04 1.64 1.51 2yuqA6 LEU 46 HB3 -0.13 0.00 0.20 -0.04 1.64 1.67 2yuqA6 LEU 46 HG -0.28 -0.05 -0.39 -0.04 1.64 0.87 2yuqA6 LEU 46 HD13 -0.37 0.00 -0.15 -0.04 0.93 0.37 2yuqA6 LEU 46 HD23 -0.52 -0.01 -0.08 -0.04 0.89 0.23 2yuqA6 LEU 47 H 0.01 0.46 0.46 -0.55 8.37 8.74 2yuqA6 LEU 47 HA -0.01 0.04 0.44 -0.75 4.35 4.07 2yuqA6 LEU 47 HB2 0.02 0.02 0.08 -0.04 1.64 1.72 2yuqA6 LEU 47 HB3 0.01 -0.04 -0.02 -0.04 1.64 1.56 2yuqA6 LEU 47 HG 0.05 0.00 -0.09 -0.04 1.64 1.56 2yuqA6 LEU 47 HD13 0.04 -0.01 -0.26 -0.04 0.93 0.66 2yuqA6 LEU 47 HD23 0.04 -0.00 -0.11 -0.04 0.89 0.78 2yuqA6 ASP 48 H -0.05 0.38 0.22 -0.55 8.40 8.40 2yuqA6 ASP 48 HA -0.12 0.16 0.60 -0.75 4.63 4.52 2yuqA6 ASP 48 HB2 -0.02 0.14 -0.20 -0.04 2.71 2.59 2yuqA6 ASP 48 HB3 0.01 -0.06 0.06 -0.04 2.70 2.67 2yuqA6 SER 49 H -0.23 0.23 0.07 -0.55 8.46 7.99 2yuqA6 SER 49 HA -0.71 0.13 0.85 -0.75 4.49 4.00 2yuqA6 SER 49 HB2 -0.61 0.12 0.19 -0.04 3.95 3.60 2yuqA6 SER 49 HB3 -1.02 -0.02 0.02 -0.04 3.93 2.88 2yuqA6 SER 50 H -0.02 0.08 -0.48 -0.55 8.46 7.48 2yuqA6 SER 50 HA 0.02 0.04 0.34 -0.75 4.49 4.13 2yuqA6 SER 50 HB2 0.07 0.02 -0.00 -0.04 3.95 3.99 2yuqA6 SER 50 HB3 0.05 -0.01 0.08 -0.04 3.93 4.00 2yuqA6 GLU 51 H 0.20 0.05 -0.20 -0.55 8.60 8.11 2yuqA6 GLU 51 HA 0.12 0.18 0.82 -0.75 4.29 4.66 2yuqA6 GLU 51 HB2 0.23 0.28 0.14 -0.04 2.09 2.70 2yuqA6 GLU 51 HB3 0.18 -0.35 0.15 -0.04 1.99 1.93 2yuqA6 GLU 51 HG2 0.10 0.02 -0.11 -0.04 2.34 2.30 2yuqA6 GLU 51 HG3 0.12 0.01 0.03 -0.04 2.34 2.46 2yuqA6 ILE 52 H 0.00 -0.03 0.16 -0.55 8.25 7.83 2yuqA6 ILE 52 HA 0.19 0.30 0.87 -0.75 4.18 4.79 2yuqA6 ILE 52 HB -0.53 -0.10 0.13 -0.04 1.89 1.36 2yuqA6 ILE 52 HG12 0.05 0.10 -0.08 -0.04 1.49 1.52 2yuqA6 ILE 52 HG13 0.00 -0.03 -0.16 -0.04 1.21 0.98 2yuqA6 ILE 52 HG23 -0.30 0.01 -0.08 -0.04 0.93 0.52 2yuqA6 ILE 52 HD13 -0.08 0.00 -0.00 -0.04 0.88 0.76 2yuqA6 HIS 53 H -0.44 0.02 0.16 -0.55 8.41 7.60 2yuqA6 HIS 53 HA -0.54 0.10 0.54 -0.75 4.63 3.97 2yuqA6 HIS 53 HB2 -0.77 0.00 0.09 -0.04 3.26 2.54 2yuqA6 HIS 53 HB3 -0.84 0.03 0.08 -0.04 3.20 2.43 2yuqA6 HIS 53 HD2 -0.06 -0.01 0.10 -0.04 6.97 6.96 2yuqA6 HIS 53 HE1 -0.11 0.04 0.01 -0.04 7.75 7.65 2yuqA6 TRP 54 H 0.00 0.00 -0.07 -0.55 7.97 7.36 2yuqA6 TRP 54 HA -0.04 0.33 0.91 -0.75 4.62 5.07 2yuqA6 TRP 54 HB2 -0.15 -0.04 0.08 -0.04 3.23 3.08 2yuqA6 TRP 54 HB3 -0.07 0.05 -0.04 -0.04 3.23 3.12 2yuqA6 TRP 54 HD1 -0.07 -0.02 -0.01 -0.04 7.22 7.09 2yuqA6 TRP 54 HE1 -0.08 0.02 -0.04 -0.04 10.20 10.05 2yuqA6 TRP 54 HE3 -0.07 -0.02 -0.48 -0.04 7.59 6.98 2yuqA6 TRP 54 HZ2 -0.06 0.01 -0.05 -0.04 7.44 7.30 2yuqA6 TRP 54 HZ3 -0.25 0.02 -0.07 -0.04 7.13 6.79 2yuqA6 TRP 54 HH2 -0.06 0.02 -0.03 -0.04 7.19 7.08 2yuqA6 TRP 55 H 0.32 0.55 0.26 -0.55 7.97 8.56 2yuqA6 TRP 55 HA 0.13 0.17 0.90 -0.75 4.62 5.06 2yuqA6 TRP 55 HB2 0.04 -0.00 0.01 -0.04 3.23 3.24 2yuqA6 TRP 55 HB3 0.05 0.02 -0.07 -0.04 3.23 3.19 2yuqA6 TRP 55 HD1 0.03 -0.00 -0.48 -0.04 7.22 6.73 2yuqA6 TRP 55 HE1 -0.04 0.30 0.22 -0.04 10.20 10.64 2yuqA6 TRP 55 HE3 -0.01 -0.04 -0.11 -0.04 7.59 7.39 2yuqA6 TRP 55 HZ2 -0.04 -0.00 0.02 -0.04 7.44 7.37 2yuqA6 TRP 55 HZ3 -0.02 -0.01 -0.12 -0.04 7.13 6.93 2yuqA6 TRP 55 HH2 -0.03 -0.01 -0.04 -0.04 7.19 7.07 2yuqA6 ARG 56 H 0.20 0.44 0.30 -0.55 8.46 8.85 2yuqA6 ARG 56 HA 0.19 0.41 1.09 -0.75 4.34 5.28 2yuqA6 ARG 56 HB2 0.22 -0.01 0.14 -0.04 1.90 2.20 2yuqA6 ARG 56 HB3 0.07 -0.18 0.30 -0.04 1.80 1.95 2yuqA6 ARG 56 HG2 0.03 -0.02 -0.03 -0.04 1.67 1.60 2yuqA6 ARG 56 HG3 -0.04 0.17 0.13 -0.04 1.67 1.89 2yuqA6 ARG 56 HD2 0.10 -0.02 0.01 -0.04 3.22 3.26 2yuqA6 ARG 56 HD3 0.03 -0.03 -0.02 -0.04 3.22 3.16 2yuqA6 VAL 57 H 0.12 0.29 0.24 -0.55 8.24 8.33 2yuqA6 VAL 57 HA 0.08 0.17 1.04 -0.75 4.13 4.67 2yuqA6 VAL 57 HB 0.16 0.07 -0.07 -0.04 2.12 2.24 2yuqA6 VAL 57 HG13 0.16 0.00 -0.38 -0.04 0.97 0.70 2yuqA6 VAL 57 HG23 0.09 -0.01 -0.27 -0.04 0.95 0.72 2yuqA6 GLN 58 H 0.14 0.41 0.22 -0.55 8.47 8.70 2yuqA6 GLN 58 HA 0.15 0.22 0.84 -0.75 4.36 4.81 2yuqA6 GLN 58 HB2 0.08 -0.01 -0.21 -0.04 2.15 1.98 2yuqA6 GLN 58 HB3 0.11 -0.01 0.01 -0.04 2.02 2.09 2yuqA6 GLN 58 HG2 0.09 0.22 -0.23 -0.04 2.40 2.44 2yuqA6 GLN 58 HG3 0.09 -0.14 -0.24 -0.04 2.39 2.06 2yuqA6 GLN 58 HE21 0.07 -0.05 -0.28 -0.04 6.97 6.67 2yuqA6 GLN 58 HE22 0.05 0.02 -0.11 -0.04 7.69 7.61 2yuqA6 ASP 59 H 0.15 0.62 0.25 -0.55 8.40 8.87 2yuqA6 ASP 59 HA -0.08 0.18 0.60 -0.75 4.63 4.58 2yuqA6 ASP 59 HB2 0.27 0.14 0.15 -0.04 2.71 3.23 2yuqA6 ASP 59 HB3 -0.03 -0.22 0.25 -0.04 2.70 2.67 2yuqA6 ARG 60 H -0.05 0.20 0.21 -0.55 8.46 8.26 2yuqA6 ARG 60 HA 0.07 0.13 0.39 -0.75 4.34 4.17 2yuqA6 ARG 60 HB2 -0.13 0.05 0.08 -0.04 1.90 1.85 2yuqA6 ARG 60 HB3 0.12 0.03 0.15 -0.04 1.80 2.05 2yuqA6 ARG 60 HG2 -0.03 0.00 0.12 -0.04 1.67 1.72 2yuqA6 ARG 60 HG3 -0.06 -0.03 -0.05 -0.04 1.67 1.48 2yuqA6 ARG 60 HD2 -0.08 0.03 -0.04 -0.04 3.22 3.09 2yuqA6 ARG 60 HD3 -0.02 0.01 0.03 -0.04 3.22 3.20 2yuqA6 ASN 61 H -0.14 -0.07 -0.26 -0.55 8.53 7.52 2yuqA6 ASN 61 HA -0.11 0.15 0.51 -0.75 4.76 4.57 2yuqA6 ASN 61 HB2 -0.65 -0.13 0.07 -0.04 2.88 2.13 2yuqA6 ASN 61 HB3 -0.24 0.07 -0.04 -0.04 2.79 2.53 2yuqA6 ASN 61 HD21 -0.03 0.06 0.00 -0.04 7.03 7.02 2yuqA6 ASN 61 HD22 -0.10 -0.13 0.06 -0.04 7.74 7.53 2yuqA6 GLY 62 H -0.31 -0.22 -0.08 -0.55 8.43 7.27 2yuqA6 GLY 62 HA2 0.00 0.10 0.16 -0.51 4.01 3.76 2yuqA6 GLY 62 HA3 0.01 0.21 0.76 -0.51 4.01 4.48 2yuqA6 HIS 63 H -0.10 -0.11 0.17 -0.55 8.41 7.82 2yuqA6 HIS 63 HA 0.04 0.26 1.02 -0.75 4.63 5.20 2yuqA6 HIS 63 HB2 0.09 -0.06 0.12 -0.04 3.26 3.37 2yuqA6 HIS 63 HB3 0.05 0.14 0.07 -0.04 3.20 3.42 2yuqA6 HIS 63 HD2 0.07 0.04 0.00 -0.04 6.97 7.03 2yuqA6 HIS 63 HE1 0.02 0.07 -0.15 -0.04 7.75 7.64 2yuqA6 GLU 64 H 0.10 0.23 0.18 -0.55 8.60 8.57 2yuqA6 GLU 64 HA 0.11 0.21 1.01 -0.75 4.29 4.87 2yuqA6 GLU 64 HB2 0.01 -0.04 0.19 -0.04 2.09 2.21 2yuqA6 GLU 64 HB3 0.07 -0.04 0.06 -0.04 1.99 2.04 2yuqA6 GLU 64 HG2 0.03 0.00 -0.07 -0.04 2.34 2.26 2yuqA6 GLU 64 HG3 0.05 -0.07 -0.00 -0.04 2.34 2.29 2yuqA6 GLY 65 H -0.01 0.30 0.24 -0.55 8.43 8.42 2yuqA6 GLY 65 HA2 -0.26 0.08 0.23 -0.51 4.01 3.55 2yuqA6 GLY 65 HA3 -0.07 0.08 0.34 -0.51 4.01 3.85 2yuqA6 TYR 66 H 0.00 0.14 0.23 -0.55 8.29 8.11 2yuqA6 TYR 66 HA 0.13 0.34 1.06 -0.75 4.56 5.34 2yuqA6 TYR 66 HB2 -0.15 0.07 0.21 -0.04 3.06 3.15 2yuqA6 TYR 66 HB3 -0.06 -0.07 -0.02 -0.04 2.98 2.79 2yuqA6 TYR 66 HD2 0.01 0.08 -0.08 -0.04 7.15 7.12 2yuqA6 TYR 66 HE2 0.03 -0.04 -0.06 -0.04 6.85 6.73 2yuqA6 VAL 67 H 0.36 0.46 0.29 -0.55 8.24 8.79 2yuqA6 VAL 67 HA 0.08 0.23 0.88 -0.75 4.13 4.56 2yuqA6 VAL 67 HB -0.14 0.03 -0.03 -0.04 2.12 1.94 2yuqA6 VAL 67 HG13 0.06 -0.01 -0.24 -0.04 0.97 0.73 2yuqA6 VAL 67 HG23 0.08 -0.02 -0.14 -0.04 0.95 0.83 2yuqA6 PRO 68 HA -0.56 0.36 0.65 -0.51 4.44 4.38 2yuqA6 PRO 68 HB2 -0.28 -0.08 0.13 -0.04 2.28 2.02 2yuqA6 PRO 68 HB3 -0.55 0.07 0.15 -0.04 2.02 1.65 2yuqA6 PRO 68 HG2 -0.94 -0.05 0.19 -0.04 2.03 1.19 2yuqA6 PRO 68 HG3 -0.96 0.08 0.12 -0.04 2.03 1.23 2yuqA6 PRO 68 HD2 -0.73 0.10 0.23 -0.04 3.68 3.24 2yuqA6 PRO 68 HD3 -0.46 0.19 0.20 -0.04 3.65 3.53 2yuqA6 SER 69 H -0.49 0.63 0.38 -0.55 8.46 8.44 2yuqA6 SER 69 HA -0.40 -0.01 0.32 -0.75 4.49 3.64 2yuqA6 SER 69 HB2 -1.55 0.00 0.05 -0.04 3.95 2.41 2yuqA6 SER 69 HB3 -1.56 0.09 0.09 -0.04 3.93 2.51 2yuqA6 SER 70 H -0.29 0.03 -0.37 -0.55 8.46 7.29 2yuqA6 SER 70 HA -0.14 0.06 0.32 -0.75 4.49 3.98 2yuqA6 SER 70 HB2 0.07 -0.05 0.03 -0.04 3.95 3.95 2yuqA6 SER 70 HB3 -0.02 0.02 0.00 -0.04 3.93 3.90 2yuqA6 TYR 71 H 0.21 0.44 -0.25 -0.55 8.29 8.14 2yuqA6 TYR 71 HA 0.02 -0.02 0.53 -0.75 4.56 4.34 2yuqA6 TYR 71 HB2 -0.09 0.16 0.12 -0.04 3.06 3.22 2yuqA6 TYR 71 HB3 -0.01 -0.13 0.07 -0.04 2.98 2.86 2yuqA6 TYR 71 HD2 0.04 0.06 0.02 -0.04 7.15 7.24 2yuqA6 TYR 71 HE2 0.11 -0.01 -0.14 -0.04 6.85 6.76 2yuqA6 LEU 72 H 0.00 0.15 -0.13 -0.55 8.37 7.84 2yuqA6 LEU 72 HA 0.04 0.11 0.43 -0.75 4.35 4.17 2yuqA6 LEU 72 HB2 0.00 0.07 0.12 -0.04 1.64 1.79 2yuqA6 LEU 72 HB3 0.17 -0.06 -0.10 -0.04 1.64 1.61 2yuqA6 LEU 72 HG 0.02 -0.02 -0.18 -0.04 1.64 1.42 2yuqA6 LEU 72 HD13 0.30 -0.02 -0.19 -0.04 0.93 0.98 2yuqA6 LEU 72 HD23 -0.00 -0.02 -0.26 -0.04 0.89 0.56 2yuqA6 VAL 73 H 0.03 0.13 0.39 -0.55 8.24 8.24 2yuqA6 VAL 73 HA 0.01 0.19 0.95 -0.75 4.13 4.52 2yuqA6 VAL 73 HB -0.02 0.00 0.03 -0.04 2.12 2.09 2yuqA6 VAL 73 HG13 -0.05 0.02 -0.25 -0.04 0.97 0.65 2yuqA6 VAL 73 HG23 -0.01 -0.05 -0.07 -0.04 0.95 0.78 2yuqA6 GLU 74 H 0.04 0.17 0.09 -0.55 8.60 8.36 2yuqA6 GLU 74 HA 0.04 0.07 0.47 -0.75 4.29 4.12 2yuqA6 GLU 74 HB2 0.07 -0.02 0.11 -0.04 2.09 2.21 2yuqA6 GLU 74 HB3 0.03 -0.02 0.11 -0.04 1.99 2.07 2yuqA6 GLU 74 HG2 0.02 0.15 -0.09 -0.04 2.34 2.38 2yuqA6 GLU 74 HG3 0.04 -0.04 -0.02 -0.04 2.34 2.29 2yuqA6 LYS 75 H -0.01 0.40 0.44 -0.55 8.42 8.69 2yuqA6 LYS 75 HA -0.01 -0.09 0.38 -0.75 4.32 3.86 2yuqA6 LYS 75 HB2 -0.04 -0.05 0.07 -0.04 1.87 1.80 2yuqA6 LYS 75 HB3 -0.03 0.02 0.18 -0.04 1.79 1.92 2yuqA6 LYS 75 HG2 -0.00 0.23 -0.14 -0.04 1.46 1.50 2yuqA6 LYS 75 HG3 -0.01 -0.08 -0.00 -0.04 1.46 1.33 2yuqA6 LYS 75 HD2 -0.03 -0.07 -0.07 -0.04 1.69 1.47 2yuqA6 LYS 75 HD3 -0.05 -0.02 -0.05 -0.04 1.68 1.53 2yuqA6 LYS 75 HE2 0.03 0.10 -0.06 -0.04 2.99 3.01 2yuqA6 LYS 75 HE3 0.03 -0.02 -0.05 -0.04 2.99 2.91 2yuqA6 SER 76 H 0.00 0.01 0.22 -0.55 8.46 8.14 2yuqA6 SER 76 HA 0.00 0.02 0.36 -0.75 4.49 4.12 2yuqA6 SER 76 HB2 0.01 -0.05 0.10 -0.04 3.95 3.96 2yuqA6 SER 76 HB3 0.01 0.04 0.06 -0.04 3.93 4.00 2yuqA6 PRO 77 HA 0.01 0.14 0.43 -0.51 4.44 4.52 2yuqA6 PRO 77 HB2 0.01 -0.16 0.10 -0.04 2.28 2.19 2yuqA6 PRO 77 HB3 0.01 0.06 0.13 -0.04 2.02 2.18 2yuqA6 PRO 77 HG2 0.01 0.04 -0.07 -0.04 2.03 1.96 2yuqA6 PRO 77 HG3 0.01 0.03 0.04 -0.04 2.03 2.06 2yuqA6 PRO 77 HD2 0.01 0.06 0.18 -0.04 3.68 3.88 2yuqA6 PRO 77 HD3 0.01 0.15 0.14 -0.04 3.65 3.90 2yuqA6 ASN 78 H 0.02 -0.04 0.15 -0.55 8.53 8.11 2yuqA6 ASN 78 HA 0.02 0.27 0.84 -0.75 4.76 5.14 2yuqA6 ASN 78 HB2 0.03 -0.09 0.11 -0.04 2.88 2.88 2yuqA6 ASN 78 HB3 0.03 -0.02 -0.03 -0.04 2.79 2.73 2yuqA6 ASN 78 HD21 0.04 -0.07 -0.04 -0.04 7.03 6.92 2yuqA6 ASN 78 HD22 0.04 0.03 -0.08 -0.04 7.74 7.69 2yuqA6 ASN 79 H 0.02 0.02 0.17 -0.55 8.53 8.20 2yuqA6 ASN 79 HA 0.01 0.02 0.31 -0.75 4.76 4.35 2yuqA6 ASN 79 HB2 0.01 -0.05 -0.17 -0.04 2.88 2.63 2yuqA6 ASN 79 HB3 0.01 0.21 0.16 -0.04 2.79 3.12 2yuqA6 ASN 79 HD21 0.00 0.04 0.04 -0.04 7.03 7.08 2yuqA6 ASN 79 HD22 0.00 -0.02 0.03 -0.04 7.74 7.71 2yuqA6 LEU 80 H 0.03 0.03 -0.13 -0.55 8.37 7.75 2yuqA6 LEU 80 HA 0.03 0.19 0.76 -0.75 4.35 4.58 2yuqA6 LEU 80 HB2 0.03 0.00 -0.08 -0.04 1.64 1.56 2yuqA6 LEU 80 HB3 0.05 -0.04 0.05 -0.04 1.64 1.66 2yuqA6 LEU 80 HG 0.03 0.01 -0.07 -0.04 1.64 1.58 2yuqA6 LEU 80 HD13 0.05 -0.01 -0.36 -0.04 0.93 0.56 2yuqA6 LEU 80 HD23 0.03 0.02 -0.04 -0.04 0.89 0.86 2yuqA6 GLU 81 H 0.04 0.25 0.11 -0.55 8.60 8.45 2yuqA6 GLU 81 HA 0.08 0.04 0.51 -0.75 4.29 4.17 2yuqA6 GLU 81 HB2 0.05 0.04 0.24 -0.04 2.09 2.38 2yuqA6 GLU 81 HB3 0.08 -0.01 0.12 -0.04 1.99 2.14 2yuqA6 GLU 81 HG2 -0.01 -0.01 0.01 -0.04 2.34 2.29 2yuqA6 GLU 81 HG3 0.02 0.04 -0.01 -0.04 2.34 2.34 2yuqA6 THR 82 H 0.22 0.29 0.23 -0.55 8.28 8.47 2yuqA6 THR 82 HA 0.09 0.19 0.64 -0.75 4.39 4.55 2yuqA6 THR 82 HB 0.09 -0.02 0.11 -0.04 4.32 4.46 2yuqA6 THR 82 HG23 0.01 0.00 0.09 -0.04 1.22 1.28 2yuqA6 TYR 83 H 0.32 0.08 -0.57 -0.55 8.29 7.57 2yuqA6 TYR 83 HA 0.02 0.17 0.80 -0.75 4.56 4.79 2yuqA6 TYR 83 HB2 0.08 -0.02 0.05 -0.04 3.06 3.13 2yuqA6 TYR 83 HB3 0.06 0.01 -0.09 -0.04 2.98 2.92 2yuqA6 TYR 83 HD2 -0.01 -0.11 -0.13 -0.04 7.15 6.87 2yuqA6 TYR 83 HE2 -0.01 0.01 -0.03 -0.04 6.85 6.77 2yuqA6 GLU 84 H 0.01 0.22 0.05 -0.55 8.60 8.33 2yuqA6 GLU 84 HA 0.13 0.17 0.86 -0.75 4.29 4.71 2yuqA6 GLU 84 HB2 0.03 0.04 -0.01 -0.04 2.09 2.11 2yuqA6 GLU 84 HB3 0.02 0.02 0.21 -0.04 1.99 2.20 2yuqA6 GLU 84 HG2 0.03 0.01 0.00 -0.04 2.34 2.34 2yuqA6 GLU 84 HG3 0.07 -0.03 -0.08 -0.04 2.34 2.26 2yuqA6 TRP 85 H 0.33 0.25 -0.13 -0.55 7.97 7.87 2yuqA6 TRP 85 HA 0.05 0.08 0.15 -0.75 4.62 4.15 2yuqA6 TRP 85 HB2 0.05 0.02 0.03 -0.04 3.23 3.28 2yuqA6 TRP 85 HB3 0.03 0.03 0.05 -0.04 3.23 3.29 2yuqA6 TRP 85 HD1 0.02 0.01 0.02 -0.04 7.22 7.23 2yuqA6 TRP 85 HE1 0.02 0.00 0.01 -0.04 10.20 10.18 2yuqA6 TRP 85 HE3 0.04 -0.01 -0.03 -0.04 7.59 7.55 2yuqA6 TRP 85 HZ2 0.01 0.00 -0.00 -0.04 7.44 7.41 2yuqA6 TRP 85 HZ3 0.01 -0.00 -0.02 -0.04 7.13 7.08 2yuqA6 TRP 85 HH2 0.01 -0.00 -0.01 -0.04 7.19 7.15