============================================================================= 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 -2.447 -9.718 -6.845 -99.200 -91.000 TRP6 15 1.020 -0.574 -8.296 -7.032 -99.200 -91.000 TYR 26 0.840 -10.512 7.307 -12.521 -99.200 -91.000 TYR 28 0.840 -0.462 9.086 -11.530 -99.200 -91.000 TYR 44 0.840 -0.790 -1.503 -10.053 -99.200 -91.000 HIS 53 0.900 -4.861 13.802 1.219 -99.200 -91.000 TRP 54 1.040 0.380 12.399 -2.249 -99.200 -91.000 TRP6 54 1.020 -0.139 12.382 -4.551 -99.200 -91.000 TRP 55 1.040 -2.812 4.939 0.915 -99.200 -91.000 TRP6 55 1.020 -4.766 3.629 0.735 -99.200 -91.000 HIS 63 0.900 8.265 -1.735 -12.838 -99.200 -91.000 TYR 66 0.840 5.885 8.556 -1.673 -99.200 -91.000 TYR 71 0.840 -6.034 8.144 -10.932 -99.200 -91.000 TYR 83 0.840 -29.056 -5.665 -15.371 -99.200 -91.000 TRP 85 1.040 -31.821 2.295 -12.195 -99.200 -91.000 TRP6 85 1.020 -32.703 4.451 -12.568 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yuqA18 GLY 1 HA2 0.00 -0.01 0.12 -0.51 4.01 3.61 2yuqA18 GLY 1 HA3 0.00 -0.04 0.20 -0.51 4.01 3.66 2yuqA18 SER 2 H 0.00 0.16 0.07 -0.55 8.46 8.14 2yuqA18 SER 2 HA 0.00 0.11 0.86 -0.75 4.49 4.70 2yuqA18 SER 2 HB2 0.00 0.00 0.02 -0.04 3.95 3.93 2yuqA18 SER 2 HB3 0.00 -0.02 0.08 -0.04 3.93 3.96 2yuqA18 SER 3 H 0.00 0.09 0.14 -0.55 8.46 8.14 2yuqA18 SER 3 HA 0.00 0.02 0.33 -0.75 4.49 4.08 2yuqA18 SER 3 HB2 0.00 0.01 0.06 -0.04 3.95 3.98 2yuqA18 SER 3 HB3 0.00 0.00 0.15 -0.04 3.93 4.05 2yuqA18 GLY 4 H 0.00 0.19 0.14 -0.55 8.43 8.21 2yuqA18 GLY 4 HA2 0.00 -0.03 0.28 -0.51 4.01 3.76 2yuqA18 GLY 4 HA3 0.00 0.08 0.65 -0.51 4.01 4.23 2yuqA18 SER 5 H 0.00 0.11 0.10 -0.55 8.46 8.13 2yuqA18 SER 5 HA 0.00 -0.00 0.34 -0.75 4.49 4.08 2yuqA18 SER 5 HB2 0.00 0.01 0.04 -0.04 3.95 3.97 2yuqA18 SER 5 HB3 0.00 0.04 -0.11 -0.04 3.93 3.82 2yuqA18 SER 6 H 0.00 0.14 0.13 -0.55 8.46 8.18 2yuqA18 SER 6 HA 0.00 0.15 0.97 -0.75 4.49 4.86 2yuqA18 SER 6 HB2 0.00 -0.03 0.18 -0.04 3.95 4.06 2yuqA18 SER 6 HB3 0.00 -0.01 0.04 -0.04 3.93 3.93 2yuqA18 GLY 7 H 0.00 0.14 0.03 -0.55 8.43 8.05 2yuqA18 GLY 7 HA2 0.00 0.01 0.29 -0.51 4.01 3.80 2yuqA18 GLY 7 HA3 0.00 0.24 0.98 -0.51 4.01 4.72 2yuqA18 GLU 8 H 0.00 0.11 0.03 -0.55 8.60 8.20 2yuqA18 GLU 8 HA 0.00 0.23 0.93 -0.75 4.29 4.70 2yuqA18 GLU 8 HB2 0.00 -0.01 0.15 -0.04 2.09 2.20 2yuqA18 GLU 8 HB3 0.00 0.03 0.08 -0.04 1.99 2.06 2yuqA18 GLU 8 HG2 0.00 0.02 -0.07 -0.04 2.34 2.25 2yuqA18 GLU 8 HG3 0.00 0.10 -0.18 -0.04 2.34 2.23 2yuqA18 ASP 9 H 0.00 0.35 -0.01 -0.55 8.40 8.19 2yuqA18 ASP 9 HA 0.00 0.09 0.54 -0.75 4.63 4.50 2yuqA18 ASP 9 HB2 0.00 -0.00 -0.12 -0.04 2.71 2.55 2yuqA18 ASP 9 HB3 0.00 0.03 0.12 -0.04 2.70 2.81 2yuqA18 ASN 10 H 0.00 0.14 0.14 -0.55 8.53 8.27 2yuqA18 ASN 10 HA 0.01 0.22 0.92 -0.75 4.76 5.15 2yuqA18 ASN 10 HB2 0.00 -0.02 0.03 -0.04 2.88 2.85 2yuqA18 ASN 10 HB3 0.01 0.08 0.08 -0.04 2.79 2.91 2yuqA18 ASN 10 HD21 0.01 -0.01 0.08 -0.04 7.03 7.07 2yuqA18 ASN 10 HD22 0.01 0.00 -0.00 -0.04 7.74 7.70 2yuqA18 ARG 11 H 0.01 0.18 0.16 -0.55 8.46 8.25 2yuqA18 ARG 11 HA 0.00 0.17 0.95 -0.75 4.34 4.71 2yuqA18 ARG 11 HB2 0.01 -0.03 0.06 -0.04 1.90 1.89 2yuqA18 ARG 11 HB3 0.01 0.13 -0.05 -0.04 1.80 1.85 2yuqA18 ARG 11 HG2 0.01 0.00 -0.04 -0.04 1.67 1.60 2yuqA18 ARG 11 HG3 0.00 0.01 0.02 -0.04 1.67 1.66 2yuqA18 ARG 11 HD2 0.00 0.02 -0.20 -0.04 3.22 3.00 2yuqA18 ARG 11 HD3 0.01 -0.21 -0.85 -0.04 3.22 2.12 2yuqA18 ARG 12 H 0.00 0.10 0.13 -0.55 8.46 8.14 2yuqA18 ARG 12 HA 0.00 0.11 0.55 -0.75 4.34 4.25 2yuqA18 ARG 12 HB2 -0.01 -0.06 0.13 -0.04 1.90 1.92 2yuqA18 ARG 12 HB3 -0.01 0.16 -0.01 -0.04 1.80 1.90 2yuqA18 ARG 12 HG2 -0.01 0.03 0.04 -0.04 1.67 1.69 2yuqA18 ARG 12 HG3 -0.00 -0.05 -0.04 -0.04 1.67 1.54 2yuqA18 ARG 12 HD2 -0.01 -0.03 0.03 -0.04 3.22 3.17 2yuqA18 ARG 12 HD3 -0.01 0.02 0.01 -0.04 3.22 3.20 2yuqA18 PRO 13 HA 0.04 0.01 0.42 -0.51 4.44 4.40 2yuqA18 PRO 13 HB2 0.05 0.21 -0.08 -0.04 2.28 2.42 2yuqA18 PRO 13 HB3 0.04 0.00 0.09 -0.04 2.02 2.11 2yuqA18 PRO 13 HG2 0.01 0.05 0.04 -0.04 2.03 2.09 2yuqA18 PRO 13 HG3 0.02 0.01 0.07 -0.04 2.03 2.09 2yuqA18 PRO 13 HD2 0.00 0.05 0.22 -0.04 3.68 3.91 2yuqA18 PRO 13 HD3 0.01 0.17 0.23 -0.04 3.65 4.01 2yuqA18 LEU 14 H 0.10 0.06 0.14 -0.55 8.37 8.12 2yuqA18 LEU 14 HA -0.06 0.14 0.59 -0.75 4.35 4.27 2yuqA18 LEU 14 HB2 0.35 -0.10 0.18 -0.04 1.64 2.03 2yuqA18 LEU 14 HB3 -0.00 -0.00 0.01 -0.04 1.64 1.60 2yuqA18 LEU 14 HG 0.02 0.06 -0.01 -0.04 1.64 1.66 2yuqA18 LEU 14 HD13 0.09 0.02 0.05 -0.04 0.93 1.04 2yuqA18 LEU 14 HD23 0.12 -0.01 0.00 -0.04 0.89 0.97 2yuqA18 TRP 15 H 0.42 0.01 0.05 -0.55 7.97 7.90 2yuqA18 TRP 15 HA -0.02 0.20 0.72 -0.75 4.62 4.77 2yuqA18 TRP 15 HB2 -0.01 0.08 -0.03 -0.04 3.23 3.23 2yuqA18 TRP 15 HB3 -0.01 -0.09 0.08 -0.04 3.23 3.17 2yuqA18 TRP 15 HD1 -0.02 -0.06 -0.01 -0.04 7.22 7.09 2yuqA18 TRP 15 HE1 -0.04 -0.00 -0.06 -0.04 10.20 10.05 2yuqA18 TRP 15 HE3 -0.01 -0.01 -0.06 -0.04 7.59 7.46 2yuqA18 TRP 15 HZ2 -0.15 0.02 -0.10 -0.04 7.44 7.18 2yuqA18 TRP 15 HZ3 -0.03 0.02 -0.08 -0.04 7.13 7.00 2yuqA18 TRP 15 HH2 -0.14 -0.03 -0.11 -0.04 7.19 6.87 2yuqA18 GLU 16 H 0.29 0.07 0.07 -0.55 8.60 8.47 2yuqA18 GLU 16 HA 0.08 0.17 0.50 -0.75 4.29 4.28 2yuqA18 GLU 16 HB2 0.12 -0.02 0.10 -0.04 2.09 2.24 2yuqA18 GLU 16 HB3 0.06 -0.13 0.03 -0.04 1.99 1.91 2yuqA18 GLU 16 HG2 0.04 0.04 0.03 -0.04 2.34 2.41 2yuqA18 GLU 16 HG3 0.06 0.02 -0.00 -0.04 2.34 2.37 2yuqA18 PRO 17 HA 0.04 0.14 0.42 -0.51 4.44 4.53 2yuqA18 PRO 17 HB2 0.02 0.05 -0.01 -0.04 2.28 2.30 2yuqA18 PRO 17 HB3 0.03 0.05 0.11 -0.04 2.02 2.17 2yuqA18 PRO 17 HG2 0.02 -0.08 0.15 -0.04 2.03 2.08 2yuqA18 PRO 17 HG3 0.02 0.08 0.10 -0.04 2.03 2.19 2yuqA18 PRO 17 HD2 0.04 0.03 0.24 -0.04 3.68 3.94 2yuqA18 PRO 17 HD3 0.04 0.24 0.21 -0.04 3.65 4.10 2yuqA18 GLU 18 H 0.03 0.05 0.01 -0.55 8.60 8.14 2yuqA18 GLU 18 HA 0.01 0.09 0.41 -0.75 4.29 4.04 2yuqA18 GLU 18 HB2 0.00 0.02 0.01 -0.04 2.09 2.08 2yuqA18 GLU 18 HB3 0.01 -0.01 0.09 -0.04 1.99 2.04 2yuqA18 GLU 18 HG2 0.02 -0.12 0.07 -0.04 2.34 2.27 2yuqA18 GLU 18 HG3 0.02 0.05 -0.11 -0.04 2.34 2.26 2yuqA18 GLU 19 H 0.03 -0.11 -0.32 -0.55 8.60 7.66 2yuqA18 GLU 19 HA -0.00 0.03 0.35 -0.75 4.29 3.92 2yuqA18 GLU 19 HB2 0.09 -0.00 -0.04 -0.04 2.09 2.09 2yuqA18 GLU 19 HB3 0.05 0.04 -0.04 -0.04 1.99 1.99 2yuqA18 GLU 19 HG2 0.04 -0.09 0.00 -0.04 2.34 2.26 2yuqA18 GLU 19 HG3 0.08 -0.02 0.00 -0.04 2.34 2.37 2yuqA18 THR 20 H -0.04 0.11 0.16 -0.55 8.28 7.97 2yuqA18 THR 20 HA -0.05 0.21 0.74 -0.75 4.39 4.53 2yuqA18 THR 20 HB -0.12 -0.06 0.18 -0.04 4.32 4.28 2yuqA18 THR 20 HG23 -0.10 -0.01 -0.12 -0.04 1.22 0.95 2yuqA18 VAL 21 H -0.08 0.28 0.20 -0.55 8.24 8.09 2yuqA18 VAL 21 HA -0.29 0.20 0.95 -0.75 4.13 4.24 2yuqA18 VAL 21 HB -0.17 0.04 0.13 -0.04 2.12 2.08 2yuqA18 VAL 21 HG13 -0.62 -0.00 -0.06 -0.04 0.97 0.24 2yuqA18 VAL 21 HG23 -0.25 0.03 -0.15 -0.04 0.95 0.53 2yuqA18 VAL 22 H -0.20 0.66 0.42 -0.55 8.24 8.56 2yuqA18 VAL 22 HA -0.02 0.34 1.05 -0.75 4.13 4.74 2yuqA18 VAL 22 HB 0.09 -0.11 -0.07 -0.04 2.12 2.00 2yuqA18 VAL 22 HG13 0.14 -0.01 -0.47 -0.04 0.97 0.59 2yuqA18 VAL 22 HG23 0.06 -0.01 -0.10 -0.04 0.95 0.86 2yuqA18 ILE 23 H 0.01 0.52 0.39 -0.55 8.25 8.62 2yuqA18 ILE 23 HA 0.10 0.32 1.06 -0.75 4.18 4.91 2yuqA18 ILE 23 HB -0.01 0.02 0.01 -0.04 1.89 1.87 2yuqA18 ILE 23 HG12 -0.02 -0.02 -0.23 -0.04 1.49 1.18 2yuqA18 ILE 23 HG13 -0.05 -0.11 -0.42 -0.04 1.21 0.59 2yuqA18 ILE 23 HG23 0.03 0.05 -0.15 -0.04 0.93 0.81 2yuqA18 ILE 23 HD13 -0.02 0.00 -0.09 -0.04 0.88 0.73 2yuqA18 ALA 24 H 0.13 0.37 0.26 -0.55 8.40 8.61 2yuqA18 ALA 24 HA 0.04 0.28 0.52 -0.75 4.34 4.43 2yuqA18 ALA 24 HB3 0.11 0.01 0.03 -0.04 1.41 1.52 2yuqA18 LEU 25 H -0.14 0.49 0.35 -0.55 8.37 8.52 2yuqA18 LEU 25 HA -0.31 0.07 0.59 -0.75 4.35 3.95 2yuqA18 LEU 25 HB2 -1.02 -0.05 0.16 -0.04 1.64 0.69 2yuqA18 LEU 25 HB3 -1.01 -0.05 0.08 -0.04 1.64 0.62 2yuqA18 LEU 25 HG -0.19 0.24 0.09 -0.04 1.64 1.74 2yuqA18 LEU 25 HD13 -0.13 0.01 0.07 -0.04 0.93 0.84 2yuqA18 LEU 25 HD23 -0.19 -0.03 0.00 -0.04 0.89 0.63 2yuqA18 TYR 26 H -0.22 0.10 0.02 -0.55 8.29 7.63 2yuqA18 TYR 26 HA -0.03 0.20 0.80 -0.75 4.56 4.78 2yuqA18 TYR 26 HB2 -0.33 -0.02 -0.16 -0.04 3.06 2.51 2yuqA18 TYR 26 HB3 -0.07 0.02 0.02 -0.04 2.98 2.91 2yuqA18 TYR 26 HD2 -0.97 -0.02 -0.05 -0.04 7.15 6.07 2yuqA18 TYR 26 HE2 -0.25 0.05 -0.07 -0.04 6.85 6.53 2yuqA18 ASP 27 H 0.20 0.17 0.03 -0.55 8.40 8.26 2yuqA18 ASP 27 HA 0.21 0.04 0.27 -0.75 4.63 4.39 2yuqA18 ASP 27 HB2 0.12 -0.08 0.12 -0.04 2.71 2.82 2yuqA18 ASP 27 HB3 0.13 -0.00 0.19 -0.04 2.70 2.97 2yuqA18 TYR 28 H 0.37 0.17 0.06 -0.55 8.29 8.33 2yuqA18 TYR 28 HA 0.13 0.08 0.56 -0.75 4.56 4.58 2yuqA18 TYR 28 HB2 -0.22 0.02 0.07 -0.04 3.06 2.89 2yuqA18 TYR 28 HB3 -0.01 -0.21 0.18 -0.04 2.98 2.90 2yuqA18 TYR 28 HD2 -0.19 -0.05 0.06 -0.04 7.15 6.93 2yuqA18 TYR 28 HE2 -0.04 0.01 -0.04 -0.04 6.85 6.74 2yuqA18 GLN 29 H -0.70 0.19 0.23 -0.55 8.47 7.63 2yuqA18 GLN 29 HA -0.19 0.18 0.90 -0.75 4.36 4.49 2yuqA18 GLN 29 HB2 -0.16 -0.01 0.03 -0.04 2.15 1.98 2yuqA18 GLN 29 HB3 -0.13 -0.02 -0.04 -0.04 2.02 1.79 2yuqA18 GLN 29 HG2 -0.03 -0.00 -0.01 -0.04 2.40 2.32 2yuqA18 GLN 29 HG3 -0.02 0.12 -0.41 -0.04 2.39 2.05 2yuqA18 GLN 29 HE21 -0.00 0.01 -0.03 -0.04 6.97 6.90 2yuqA18 GLN 29 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.60 2yuqA18 THR 30 H -0.14 0.28 0.11 -0.55 8.28 7.98 2yuqA18 THR 30 HA -0.15 0.06 0.46 -0.75 4.39 4.00 2yuqA18 THR 30 HB -0.16 0.19 -0.24 -0.04 4.32 4.07 2yuqA18 THR 30 HG23 0.05 0.08 -0.71 -0.04 1.22 0.61 2yuqA18 ASN 31 H -0.05 0.16 0.04 -0.55 8.53 8.14 2yuqA18 ASN 31 HA -0.03 0.26 0.88 -0.75 4.76 5.12 2yuqA18 ASN 31 HB2 -0.03 -0.01 0.13 -0.04 2.88 2.93 2yuqA18 ASN 31 HB3 -0.02 0.03 0.19 -0.04 2.79 2.94 2yuqA18 ASN 31 HD21 -0.02 0.03 0.01 -0.04 7.03 7.00 2yuqA18 ASN 31 HD22 -0.02 0.00 -0.06 -0.04 7.74 7.62 2yuqA18 ASP 32 H -0.02 0.22 -0.28 -0.55 8.40 7.77 2yuqA18 ASP 32 HA -0.02 0.25 0.91 -0.75 4.63 5.02 2yuqA18 ASP 32 HB2 -0.02 -0.04 0.01 -0.04 2.71 2.62 2yuqA18 ASP 32 HB3 -0.03 -0.15 0.03 -0.04 2.70 2.52 2yuqA18 PRO 33 HA -0.03 0.17 0.46 -0.51 4.44 4.52 2yuqA18 PRO 33 HB2 -0.03 0.05 -0.01 -0.04 2.28 2.24 2yuqA18 PRO 33 HB3 -0.03 0.05 0.11 -0.04 2.02 2.11 2yuqA18 PRO 33 HG2 -0.02 -0.02 0.12 -0.04 2.03 2.06 2yuqA18 PRO 33 HG3 -0.02 0.08 0.10 -0.04 2.03 2.14 2yuqA18 PRO 33 HD2 -0.02 0.06 0.27 -0.04 3.68 3.95 2yuqA18 PRO 33 HD3 -0.02 0.21 0.19 -0.04 3.65 3.99 2yuqA18 GLN 34 H -0.03 0.08 -0.07 -0.55 8.47 7.89 2yuqA18 GLN 34 HA -0.10 0.11 0.46 -0.75 4.36 4.07 2yuqA18 GLN 34 HB2 0.03 0.01 0.08 -0.04 2.15 2.22 2yuqA18 GLN 34 HB3 -0.02 -0.00 0.09 -0.04 2.02 2.05 2yuqA18 GLN 34 HG2 -0.04 -0.11 -0.05 -0.04 2.40 2.17 2yuqA18 GLN 34 HG3 -0.04 0.02 -0.22 -0.04 2.39 2.11 2yuqA18 GLN 34 HE21 -0.07 -0.00 -0.04 -0.04 6.97 6.82 2yuqA18 GLN 34 HE22 -0.06 0.01 -0.01 -0.04 7.69 7.59 2yuqA18 GLU 35 H -0.03 0.04 -0.49 -0.55 8.60 7.58 2yuqA18 GLU 35 HA 0.00 0.02 0.94 -0.75 4.29 4.50 2yuqA18 GLU 35 HB2 0.02 -0.12 -0.02 -0.04 2.09 1.93 2yuqA18 GLU 35 HB3 0.14 0.10 -0.04 -0.04 1.99 2.15 2yuqA18 GLU 35 HG2 -0.13 0.24 0.04 -0.04 2.34 2.44 2yuqA18 GLU 35 HG3 -0.08 -0.14 -0.22 -0.04 2.34 1.85 2yuqA18 LEU 36 H 0.10 0.18 -0.12 -0.55 8.37 7.97 2yuqA18 LEU 36 HA 0.07 0.26 0.81 -0.75 4.35 4.74 2yuqA18 LEU 36 HB2 0.06 0.32 -0.73 -0.04 1.64 1.25 2yuqA18 LEU 36 HB3 0.07 -0.09 -0.37 -0.04 1.64 1.21 2yuqA18 LEU 36 HG 0.12 0.11 -0.50 -0.04 1.64 1.32 2yuqA18 LEU 36 HD13 0.18 -0.02 -0.24 -0.04 0.93 0.81 2yuqA18 LEU 36 HD23 0.09 -0.00 -0.25 -0.04 0.89 0.69 2yuqA18 ALA 37 H 0.11 0.18 0.04 -0.55 8.40 8.18 2yuqA18 ALA 37 HA 0.22 0.05 0.52 -0.75 4.34 4.37 2yuqA18 ALA 37 HB3 0.03 0.04 0.12 -0.04 1.41 1.57 2yuqA18 LEU 38 H 0.30 0.07 0.09 -0.55 8.37 8.28 2yuqA18 LEU 38 HA -0.02 0.14 0.69 -0.75 4.35 4.42 2yuqA18 LEU 38 HB2 0.19 -0.10 0.11 -0.04 1.64 1.80 2yuqA18 LEU 38 HB3 -0.06 0.03 0.09 -0.04 1.64 1.67 2yuqA18 LEU 38 HG -0.02 0.03 -0.20 -0.04 1.64 1.41 2yuqA18 LEU 38 HD13 -0.08 -0.01 -0.09 -0.04 0.93 0.72 2yuqA18 LEU 38 HD23 -0.63 0.01 -0.19 -0.04 0.89 0.04 2yuqA18 ARG 39 H 0.26 0.17 0.14 -0.55 8.46 8.48 2yuqA18 ARG 39 HA 0.16 0.18 0.91 -0.75 4.34 4.84 2yuqA18 ARG 39 HB2 0.23 0.01 -0.11 -0.04 1.90 2.00 2yuqA18 ARG 39 HB3 0.24 -0.01 -0.08 -0.04 1.80 1.91 2yuqA18 ARG 39 HG2 0.11 0.17 -0.10 -0.04 1.67 1.80 2yuqA18 ARG 39 HG3 0.12 -0.05 0.08 -0.04 1.67 1.78 2yuqA18 ARG 39 HD2 0.09 -0.00 -0.02 -0.04 3.22 3.24 2yuqA18 ARG 39 HD3 0.13 -0.02 -0.05 -0.04 3.22 3.24 2yuqA18 ARG 40 H 0.12 0.13 0.04 -0.55 8.46 8.20 2yuqA18 ARG 40 HA 0.07 0.11 0.21 -0.75 4.34 3.98 2yuqA18 ARG 40 HB2 0.08 -0.11 0.01 -0.04 1.90 1.84 2yuqA18 ARG 40 HB3 0.07 0.01 0.10 -0.04 1.80 1.94 2yuqA18 ARG 40 HG2 0.03 0.01 -0.20 -0.04 1.67 1.47 2yuqA18 ARG 40 HG3 0.00 0.11 -0.07 -0.04 1.67 1.67 2yuqA18 ARG 40 HD2 0.01 0.07 0.02 -0.04 3.22 3.29 2yuqA18 ARG 40 HD3 0.06 -0.11 0.04 -0.04 3.22 3.16 2yuqA18 ASN 41 H 0.03 0.41 0.19 -0.55 8.53 8.61 2yuqA18 ASN 41 HA 0.02 0.04 0.33 -0.75 4.76 4.40 2yuqA18 ASN 41 HB2 0.04 0.20 0.24 -0.04 2.88 3.32 2yuqA18 ASN 41 HB3 0.02 -0.04 0.17 -0.04 2.79 2.90 2yuqA18 ASN 41 HD21 0.01 -0.00 -0.02 -0.04 7.03 6.98 2yuqA18 ASN 41 HD22 0.00 -0.01 -0.05 -0.04 7.74 7.65 2yuqA18 GLU 42 H 0.14 0.21 0.04 -0.55 8.60 8.44 2yuqA18 GLU 42 HA 0.07 0.15 0.90 -0.75 4.29 4.65 2yuqA18 GLU 42 HB2 0.32 0.05 -0.08 -0.04 2.09 2.34 2yuqA18 GLU 42 HB3 0.03 0.04 -0.03 -0.04 1.99 1.98 2yuqA18 GLU 42 HG2 0.11 0.11 -0.47 -0.04 2.34 2.05 2yuqA18 GLU 42 HG3 0.11 -0.07 -0.08 -0.04 2.34 2.25 2yuqA18 GLU 43 H 0.02 0.12 0.15 -0.55 8.60 8.35 2yuqA18 GLU 43 HA -0.05 0.26 0.75 -0.75 4.29 4.49 2yuqA18 GLU 43 HB2 0.10 -0.03 0.10 -0.04 2.09 2.22 2yuqA18 GLU 43 HB3 -0.77 0.00 0.01 -0.04 1.99 1.20 2yuqA18 GLU 43 HG2 -0.16 0.04 -0.10 -0.04 2.34 2.08 2yuqA18 GLU 43 HG3 -0.01 -0.04 -0.09 -0.04 2.34 2.17 2yuqA18 TYR 44 H -0.28 0.55 0.41 -0.55 8.29 8.42 2yuqA18 TYR 44 HA -0.23 0.12 0.78 -0.75 4.56 4.47 2yuqA18 TYR 44 HB2 -0.06 -0.02 -0.07 -0.04 3.06 2.86 2yuqA18 TYR 44 HB3 -0.03 0.01 -0.10 -0.04 2.98 2.83 2yuqA18 TYR 44 HD2 0.03 0.07 -0.39 -0.04 7.15 6.82 2yuqA18 TYR 44 HE2 0.08 0.01 -0.03 -0.04 6.85 6.88 2yuqA18 CYS 45 H -0.01 0.47 0.24 -0.55 8.50 8.65 2yuqA18 CYS 45 HA -0.20 0.19 0.81 -0.75 4.58 4.63 2yuqA18 CYS 45 HB2 0.37 -0.02 0.03 -0.04 2.97 3.31 2yuqA18 CYS 45 HB3 0.20 -0.02 0.11 -0.04 2.97 3.23 2yuqA18 LEU 46 H -0.08 0.62 0.31 -0.55 8.37 8.68 2yuqA18 LEU 46 HA -0.02 -0.02 0.55 -0.75 4.35 4.11 2yuqA18 LEU 46 HB2 -0.13 -0.02 -0.03 -0.04 1.64 1.42 2yuqA18 LEU 46 HB3 -0.14 0.07 0.18 -0.04 1.64 1.71 2yuqA18 LEU 46 HG -0.22 -0.00 -0.53 -0.04 1.64 0.85 2yuqA18 LEU 46 HD13 -0.35 0.01 -0.23 -0.04 0.93 0.32 2yuqA18 LEU 46 HD23 -0.57 0.00 -0.13 -0.04 0.89 0.15 2yuqA18 LEU 47 H 0.00 0.47 0.53 -0.55 8.37 8.82 2yuqA18 LEU 47 HA -0.00 0.09 0.61 -0.75 4.35 4.29 2yuqA18 LEU 47 HB2 0.02 0.06 0.12 -0.04 1.64 1.80 2yuqA18 LEU 47 HB3 0.01 -0.04 -0.00 -0.04 1.64 1.57 2yuqA18 LEU 47 HG 0.05 0.01 -0.07 -0.04 1.64 1.59 2yuqA18 LEU 47 HD13 0.04 -0.01 -0.24 -0.04 0.93 0.68 2yuqA18 LEU 47 HD23 0.04 0.00 -0.09 -0.04 0.89 0.81 2yuqA18 ASP 48 H -0.02 0.50 0.31 -0.55 8.40 8.64 2yuqA18 ASP 48 HA -0.08 0.19 0.75 -0.75 4.63 4.73 2yuqA18 ASP 48 HB2 0.01 0.07 -0.17 -0.04 2.71 2.57 2yuqA18 ASP 48 HB3 0.04 -0.08 0.07 -0.04 2.70 2.69 2yuqA18 SER 49 H -0.15 0.22 0.07 -0.55 8.46 8.06 2yuqA18 SER 49 HA -0.43 0.16 0.94 -0.75 4.49 4.41 2yuqA18 SER 49 HB2 -0.64 0.11 0.16 -0.04 3.95 3.54 2yuqA18 SER 49 HB3 -0.83 -0.02 -0.05 -0.04 3.93 2.99 2yuqA18 SER 50 H 0.02 0.03 -0.24 -0.55 8.46 7.72 2yuqA18 SER 50 HA 0.03 0.05 0.37 -0.75 4.49 4.19 2yuqA18 SER 50 HB2 0.06 -0.02 0.10 -0.04 3.95 4.05 2yuqA18 SER 50 HB3 0.10 -0.05 0.08 -0.04 3.93 4.02 2yuqA18 GLU 51 H 0.19 0.02 -0.10 -0.55 8.60 8.16 2yuqA18 GLU 51 HA 0.11 0.12 0.66 -0.75 4.29 4.43 2yuqA18 GLU 51 HB2 0.21 0.19 0.13 -0.04 2.09 2.58 2yuqA18 GLU 51 HB3 0.19 -0.31 0.12 -0.04 1.99 1.95 2yuqA18 GLU 51 HG2 0.06 -0.01 -0.04 -0.04 2.34 2.32 2yuqA18 GLU 51 HG3 0.10 -0.00 0.02 -0.04 2.34 2.42 2yuqA18 ILE 52 H -0.00 -0.01 0.17 -0.55 8.25 7.85 2yuqA18 ILE 52 HA 0.12 0.30 0.79 -0.75 4.18 4.64 2yuqA18 ILE 52 HB -0.55 -0.12 0.16 -0.04 1.89 1.34 2yuqA18 ILE 52 HG12 -0.01 0.08 -0.03 -0.04 1.49 1.48 2yuqA18 ILE 52 HG13 -0.00 -0.01 -0.10 -0.04 1.21 1.05 2yuqA18 ILE 52 HG23 -0.33 0.01 -0.06 -0.04 0.93 0.51 2yuqA18 ILE 52 HD13 -0.09 -0.00 0.02 -0.04 0.88 0.77 2yuqA18 HIS 53 H -0.45 0.04 0.15 -0.55 8.41 7.61 2yuqA18 HIS 53 HA -0.53 0.11 0.50 -0.75 4.63 3.96 2yuqA18 HIS 53 HB2 -0.84 0.01 0.05 -0.04 3.26 2.43 2yuqA18 HIS 53 HB3 -0.78 0.02 0.09 -0.04 3.20 2.49 2yuqA18 HIS 53 HD2 -0.09 -0.02 0.09 -0.04 6.97 6.91 2yuqA18 HIS 53 HE1 -0.12 0.04 0.01 -0.04 7.75 7.63 2yuqA18 TRP 54 H -0.02 -0.02 -0.21 -0.55 7.97 7.17 2yuqA18 TRP 54 HA -0.04 0.33 0.91 -0.75 4.62 5.07 2yuqA18 TRP 54 HB2 -0.10 -0.07 0.02 -0.04 3.23 3.04 2yuqA18 TRP 54 HB3 -0.02 0.04 -0.11 -0.04 3.23 3.10 2yuqA18 TRP 54 HD1 -0.06 -0.03 -0.03 -0.04 7.22 7.06 2yuqA18 TRP 54 HE1 -0.07 0.02 -0.05 -0.04 10.20 10.06 2yuqA18 TRP 54 HE3 -0.06 0.03 -0.67 -0.04 7.59 6.85 2yuqA18 TRP 54 HZ2 -0.06 0.00 -0.05 -0.04 7.44 7.30 2yuqA18 TRP 54 HZ3 -0.21 0.02 -0.07 -0.04 7.13 6.83 2yuqA18 TRP 54 HH2 -0.06 0.01 -0.02 -0.04 7.19 7.07 2yuqA18 TRP 55 H 0.37 0.60 0.27 -0.55 7.97 8.66 2yuqA18 TRP 55 HA 0.13 0.18 0.97 -0.75 4.62 5.14 2yuqA18 TRP 55 HB2 0.04 -0.02 0.01 -0.04 3.23 3.22 2yuqA18 TRP 55 HB3 0.05 -0.00 -0.11 -0.04 3.23 3.12 2yuqA18 TRP 55 HD1 0.04 0.17 -0.27 -0.04 7.22 7.11 2yuqA18 TRP 55 HE1 -0.04 0.19 0.13 -0.04 10.20 10.44 2yuqA18 TRP 55 HE3 -0.01 -0.06 -0.13 -0.04 7.59 7.34 2yuqA18 TRP 55 HZ2 -0.04 -0.01 -0.00 -0.04 7.44 7.35 2yuqA18 TRP 55 HZ3 -0.03 -0.04 -0.15 -0.04 7.13 6.87 2yuqA18 TRP 55 HH2 -0.03 -0.02 -0.05 -0.04 7.19 7.04 2yuqA18 ARG 56 H 0.22 0.49 0.29 -0.55 8.46 8.91 2yuqA18 ARG 56 HA 0.17 0.40 0.97 -0.75 4.34 5.14 2yuqA18 ARG 56 HB2 0.25 -0.03 0.10 -0.04 1.90 2.18 2yuqA18 ARG 56 HB3 0.08 -0.16 0.31 -0.04 1.80 1.99 2yuqA18 ARG 56 HG2 0.01 0.01 -0.06 -0.04 1.67 1.60 2yuqA18 ARG 56 HG3 -0.10 0.04 -0.05 -0.04 1.67 1.52 2yuqA18 ARG 56 HD2 0.05 -0.01 -0.04 -0.04 3.22 3.18 2yuqA18 ARG 56 HD3 0.04 -0.04 -0.02 -0.04 3.22 3.16 2yuqA18 VAL 57 H 0.11 0.36 0.30 -0.55 8.24 8.46 2yuqA18 VAL 57 HA 0.06 0.04 1.11 -0.75 4.13 4.60 2yuqA18 VAL 57 HB 0.11 0.06 -0.19 -0.04 2.12 2.06 2yuqA18 VAL 57 HG13 0.13 0.01 -0.33 -0.04 0.97 0.73 2yuqA18 VAL 57 HG23 0.03 0.01 -0.23 -0.04 0.95 0.71 2yuqA18 GLN 58 H 0.13 0.70 0.30 -0.55 8.47 9.06 2yuqA18 GLN 58 HA 0.14 0.22 0.91 -0.75 4.36 4.88 2yuqA18 GLN 58 HB2 0.09 -0.03 -0.13 -0.04 2.15 2.04 2yuqA18 GLN 58 HB3 0.15 -0.01 0.03 -0.04 2.02 2.15 2yuqA18 GLN 58 HG2 0.10 0.20 -0.15 -0.04 2.40 2.51 2yuqA18 GLN 58 HG3 0.09 -0.09 -0.25 -0.04 2.39 2.10 2yuqA18 GLN 58 HE21 0.06 -0.03 -0.19 -0.04 6.97 6.78 2yuqA18 GLN 58 HE22 0.04 0.01 -0.08 -0.04 7.69 7.62 2yuqA18 ASP 59 H 0.17 0.49 0.26 -0.55 8.40 8.77 2yuqA18 ASP 59 HA 0.16 0.19 0.70 -0.75 4.63 4.93 2yuqA18 ASP 59 HB2 0.32 0.23 0.19 -0.04 2.71 3.41 2yuqA18 ASP 59 HB3 -0.09 -0.37 0.23 -0.04 2.70 2.43 2yuqA18 ARG 60 H -0.06 0.22 0.21 -0.55 8.46 8.28 2yuqA18 ARG 60 HA -0.01 0.12 0.37 -0.75 4.34 4.06 2yuqA18 ARG 60 HB2 0.04 0.05 0.14 -0.04 1.90 2.08 2yuqA18 ARG 60 HB3 -0.06 -0.04 0.12 -0.04 1.80 1.78 2yuqA18 ARG 60 HG2 -0.11 0.01 -0.14 -0.04 1.67 1.38 2yuqA18 ARG 60 HG3 -0.24 0.03 0.08 -0.04 1.67 1.50 2yuqA18 ARG 60 HD2 -0.30 0.01 0.01 -0.04 3.22 2.90 2yuqA18 ARG 60 HD3 -0.07 -0.01 0.02 -0.04 3.22 3.12 2yuqA18 ASN 61 H -0.16 -0.07 -0.28 -0.55 8.53 7.48 2yuqA18 ASN 61 HA -0.10 0.16 0.54 -0.75 4.76 4.59 2yuqA18 ASN 61 HB2 -0.56 -0.11 0.08 -0.04 2.88 2.25 2yuqA18 ASN 61 HB3 -0.28 0.06 -0.08 -0.04 2.79 2.46 2yuqA18 ASN 61 HD21 -0.07 -0.10 0.02 -0.04 7.03 6.84 2yuqA18 ASN 61 HD22 -0.01 0.04 -0.02 -0.04 7.74 7.72 2yuqA18 GLY 62 H -0.34 -0.22 -0.07 -0.55 8.43 7.25 2yuqA18 GLY 62 HA2 0.00 0.09 0.19 -0.51 4.01 3.79 2yuqA18 GLY 62 HA3 0.02 0.21 0.80 -0.51 4.01 4.53 2yuqA18 HIS 63 H -0.13 -0.11 0.22 -0.55 8.41 7.84 2yuqA18 HIS 63 HA 0.05 0.25 1.03 -0.75 4.63 5.20 2yuqA18 HIS 63 HB2 0.10 -0.02 0.10 -0.04 3.26 3.40 2yuqA18 HIS 63 HB3 0.05 0.12 0.09 -0.04 3.20 3.42 2yuqA18 HIS 63 HD2 0.08 0.05 0.01 -0.04 6.97 7.06 2yuqA18 HIS 63 HE1 0.03 0.08 -0.17 -0.04 7.75 7.64 2yuqA18 GLU 64 H 0.11 0.22 0.19 -0.55 8.60 8.57 2yuqA18 GLU 64 HA 0.10 0.28 1.05 -0.75 4.29 4.96 2yuqA18 GLU 64 HB2 0.02 -0.09 0.12 -0.04 2.09 2.10 2yuqA18 GLU 64 HB3 0.07 -0.02 0.00 -0.04 1.99 2.01 2yuqA18 GLU 64 HG2 0.03 -0.00 -0.09 -0.04 2.34 2.23 2yuqA18 GLU 64 HG3 0.06 -0.07 -0.05 -0.04 2.34 2.24 2yuqA18 GLY 65 H 0.01 0.30 0.29 -0.55 8.43 8.48 2yuqA18 GLY 65 HA2 -0.23 0.11 0.25 -0.51 4.01 3.63 2yuqA18 GLY 65 HA3 -0.05 0.09 0.28 -0.51 4.01 3.83 2yuqA18 TYR 66 H -0.12 0.58 0.34 -0.55 8.29 8.55 2yuqA18 TYR 66 HA 0.11 0.17 0.70 -0.75 4.56 4.79 2yuqA18 TYR 66 HB2 -0.23 0.05 0.19 -0.04 3.06 3.03 2yuqA18 TYR 66 HB3 -0.19 -0.06 -0.02 -0.04 2.98 2.67 2yuqA18 TYR 66 HD2 -0.03 0.01 -0.13 -0.04 7.15 6.96 2yuqA18 TYR 66 HE2 0.01 -0.03 -0.05 -0.04 6.85 6.74 2yuqA18 VAL 67 H 0.28 0.58 0.33 -0.55 8.24 8.89 2yuqA18 VAL 67 HA 0.01 0.22 0.94 -0.75 4.13 4.55 2yuqA18 VAL 67 HB -0.16 0.01 -0.05 -0.04 2.12 1.88 2yuqA18 VAL 67 HG13 -0.02 -0.03 -0.23 -0.04 0.97 0.65 2yuqA18 VAL 67 HG23 0.08 0.02 -0.03 -0.04 0.95 0.98 2yuqA18 PRO 68 HA -0.54 0.28 0.61 -0.51 4.44 4.27 2yuqA18 PRO 68 HB2 -0.27 -0.07 0.16 -0.04 2.28 2.05 2yuqA18 PRO 68 HB3 -0.43 0.07 0.15 -0.04 2.02 1.77 2yuqA18 PRO 68 HG2 -0.83 -0.06 0.19 -0.04 2.03 1.29 2yuqA18 PRO 68 HG3 -0.77 0.08 0.13 -0.04 2.03 1.42 2yuqA18 PRO 68 HD2 -0.75 0.10 0.22 -0.04 3.68 3.21 2yuqA18 PRO 68 HD3 -0.34 0.20 0.22 -0.04 3.65 3.68 2yuqA18 SER 69 H -0.42 0.69 0.39 -0.55 8.46 8.57 2yuqA18 SER 69 HA -0.35 -0.03 0.28 -0.75 4.49 3.64 2yuqA18 SER 69 HB2 -1.49 -0.00 0.03 -0.04 3.95 2.45 2yuqA18 SER 69 HB3 -1.14 0.12 0.03 -0.04 3.93 2.91 2yuqA18 SER 70 H -0.26 -0.01 -0.53 -0.55 8.46 7.11 2yuqA18 SER 70 HA -0.10 0.05 0.32 -0.75 4.49 4.01 2yuqA18 SER 70 HB2 0.11 -0.05 0.05 -0.04 3.95 4.01 2yuqA18 SER 70 HB3 0.04 0.02 0.01 -0.04 3.93 3.96 2yuqA18 TYR 71 H 0.24 0.49 -0.12 -0.55 8.29 8.35 2yuqA18 TYR 71 HA 0.09 -0.04 0.54 -0.75 4.56 4.39 2yuqA18 TYR 71 HB2 -0.06 0.13 0.13 -0.04 3.06 3.21 2yuqA18 TYR 71 HB3 0.02 -0.11 0.06 -0.04 2.98 2.91 2yuqA18 TYR 71 HD2 0.10 0.06 0.00 -0.04 7.15 7.27 2yuqA18 TYR 71 HE2 0.11 -0.00 -0.21 -0.04 6.85 6.71 2yuqA18 LEU 72 H 0.03 0.11 -0.17 -0.55 8.37 7.79 2yuqA18 LEU 72 HA 0.05 0.06 0.29 -0.75 4.35 3.99 2yuqA18 LEU 72 HB2 0.05 0.04 0.04 -0.04 1.64 1.73 2yuqA18 LEU 72 HB3 0.19 -0.06 -0.14 -0.04 1.64 1.60 2yuqA18 LEU 72 HG 0.03 -0.04 -0.19 -0.04 1.64 1.39 2yuqA18 LEU 72 HD13 0.25 -0.01 -0.19 -0.04 0.93 0.94 2yuqA18 LEU 72 HD23 -0.02 -0.01 -0.29 -0.04 0.89 0.53 2yuqA18 VAL 73 H 0.04 0.08 0.29 -0.55 8.24 8.11 2yuqA18 VAL 73 HA 0.02 0.16 0.85 -0.75 4.13 4.41 2yuqA18 VAL 73 HB -0.02 -0.01 0.03 -0.04 2.12 2.08 2yuqA18 VAL 73 HG13 -0.06 0.12 -0.29 -0.04 0.97 0.70 2yuqA18 VAL 73 HG23 -0.02 -0.05 -0.06 -0.04 0.95 0.77 2yuqA18 GLU 74 H 0.07 0.17 0.09 -0.55 8.60 8.39 2yuqA18 GLU 74 HA 0.04 0.13 0.52 -0.75 4.29 4.22 2yuqA18 GLU 74 HB2 0.10 -0.02 0.11 -0.04 2.09 2.24 2yuqA18 GLU 74 HB3 0.04 -0.02 0.10 -0.04 1.99 2.07 2yuqA18 GLU 74 HG2 0.01 0.13 -0.06 -0.04 2.34 2.37 2yuqA18 GLU 74 HG3 0.03 -0.04 -0.02 -0.04 2.34 2.27 2yuqA18 LYS 75 H -0.02 0.47 0.41 -0.55 8.42 8.72 2yuqA18 LYS 75 HA -0.02 -0.07 0.33 -0.75 4.32 3.81 2yuqA18 LYS 75 HB2 -0.06 -0.06 0.03 -0.04 1.87 1.74 2yuqA18 LYS 75 HB3 -0.05 0.02 0.18 -0.04 1.79 1.90 2yuqA18 LYS 75 HG2 -0.02 -0.05 -0.06 -0.04 1.46 1.29 2yuqA18 LYS 75 HG3 -0.01 0.23 -0.33 -0.04 1.46 1.31 2yuqA18 LYS 75 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.58 2yuqA18 LYS 75 HD3 -0.03 -0.06 -0.06 -0.04 1.68 1.48 2yuqA18 LYS 75 HE2 0.01 -0.05 -0.05 -0.04 2.99 2.86 2yuqA18 LYS 75 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.88 2yuqA18 SER 76 H -0.01 0.04 0.23 -0.55 8.46 8.17 2yuqA18 SER 76 HA -0.00 0.09 0.40 -0.75 4.49 4.22 2yuqA18 SER 76 HB2 -0.01 -0.06 0.04 -0.04 3.95 3.89 2yuqA18 SER 76 HB3 -0.00 -0.05 0.04 -0.04 3.93 3.87 2yuqA18 PRO 77 HA 0.00 0.12 0.42 -0.51 4.44 4.47 2yuqA18 PRO 77 HB2 0.00 0.00 0.01 -0.04 2.28 2.25 2yuqA18 PRO 77 HB3 0.00 0.05 0.12 -0.04 2.02 2.16 2yuqA18 PRO 77 HG2 0.00 0.01 0.07 -0.04 2.03 2.06 2yuqA18 PRO 77 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 2yuqA18 PRO 77 HD2 -0.00 0.06 0.23 -0.04 3.68 3.93 2yuqA18 PRO 77 HD3 0.00 0.20 0.20 -0.04 3.65 4.00 2yuqA18 ASN 78 H 0.00 0.11 -0.28 -0.55 8.53 7.81 2yuqA18 ASN 78 HA 0.00 0.15 0.95 -0.75 4.76 5.11 2yuqA18 ASN 78 HB2 0.00 0.01 -0.02 -0.04 2.88 2.83 2yuqA18 ASN 78 HB3 0.00 -0.05 0.08 -0.04 2.79 2.78 2yuqA18 ASN 78 HD21 0.01 -0.03 0.01 -0.04 7.03 6.97 2yuqA18 ASN 78 HD22 0.01 -0.00 -0.02 -0.04 7.74 7.68 2yuqA18 ASN 79 H 0.00 0.15 0.04 -0.55 8.53 8.18 2yuqA18 ASN 79 HA -0.00 0.06 0.32 -0.75 4.76 4.38 2yuqA18 ASN 79 HB2 0.00 -0.00 0.08 -0.04 2.88 2.92 2yuqA18 ASN 79 HB3 -0.00 -0.02 -0.02 -0.04 2.79 2.70 2yuqA18 ASN 79 HD21 -0.00 -0.05 0.01 -0.04 7.03 6.95 2yuqA18 ASN 79 HD22 0.00 0.03 -0.03 -0.04 7.74 7.70 2yuqA18 LEU 80 H -0.01 0.13 0.08 -0.55 8.37 8.03 2yuqA18 LEU 80 HA -0.00 0.21 0.66 -0.75 4.35 4.46 2yuqA18 LEU 80 HB2 -0.01 -0.02 0.21 -0.04 1.64 1.77 2yuqA18 LEU 80 HB3 -0.01 0.02 0.17 -0.04 1.64 1.78 2yuqA18 LEU 80 HG -0.01 0.03 -0.01 -0.04 1.64 1.61 2yuqA18 LEU 80 HD13 -0.02 -0.00 0.04 -0.04 0.93 0.90 2yuqA18 LEU 80 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.84 2yuqA18 GLU 81 H 0.00 0.37 -0.50 -0.55 8.60 7.92 2yuqA18 GLU 81 HA -0.02 0.10 0.56 -0.75 4.29 4.18 2yuqA18 GLU 81 HB2 0.00 0.03 0.09 -0.04 2.09 2.17 2yuqA18 GLU 81 HB3 0.00 0.00 0.11 -0.04 1.99 2.06 2yuqA18 GLU 81 HG2 -0.01 0.03 -0.03 -0.04 2.34 2.28 2yuqA18 GLU 81 HG3 -0.00 -0.06 -0.10 -0.04 2.34 2.14 2yuqA18 THR 82 H -0.02 0.51 0.11 -0.55 8.28 8.33 2yuqA18 THR 82 HA 0.06 0.02 0.43 -0.75 4.39 4.15 2yuqA18 THR 82 HB 0.05 0.17 -0.15 -0.04 4.32 4.34 2yuqA18 THR 82 HG23 0.03 -0.02 -0.32 -0.04 1.22 0.87 2yuqA18 TYR 83 H 0.30 0.12 0.10 -0.55 8.29 8.26 2yuqA18 TYR 83 HA 0.06 0.03 0.42 -0.75 4.56 4.32 2yuqA18 TYR 83 HB2 0.07 -0.00 0.16 -0.04 3.06 3.25 2yuqA18 TYR 83 HB3 0.11 -0.01 -0.03 -0.04 2.98 3.01 2yuqA18 TYR 83 HD2 0.04 -0.01 0.02 -0.04 7.15 7.16 2yuqA18 TYR 83 HE2 0.01 0.01 -0.01 -0.04 6.85 6.82 2yuqA18 GLU 84 H 0.10 0.18 0.17 -0.55 8.60 8.50 2yuqA18 GLU 84 HA 0.10 0.12 0.93 -0.75 4.29 4.69 2yuqA18 GLU 84 HB2 0.03 0.02 0.21 -0.04 2.09 2.30 2yuqA18 GLU 84 HB3 0.01 -0.00 0.06 -0.04 1.99 2.02 2yuqA18 GLU 84 HG2 0.04 0.09 -0.44 -0.04 2.34 1.99 2yuqA18 GLU 84 HG3 0.01 0.01 -0.02 -0.04 2.34 2.29 2yuqA18 TRP 85 H 0.22 0.17 -0.06 -0.55 7.97 7.75 2yuqA18 TRP 85 HA 0.03 0.27 0.76 -0.75 4.62 4.93 2yuqA18 TRP 85 HB2 0.04 0.04 0.03 -0.04 3.23 3.30 2yuqA18 TRP 85 HB3 0.07 -0.03 -0.11 -0.04 3.23 3.13 2yuqA18 TRP 85 HD1 0.04 0.02 -0.02 -0.04 7.22 7.21 2yuqA18 TRP 85 HE1 0.01 0.01 0.00 -0.04 10.20 10.18 2yuqA18 TRP 85 HE3 0.02 0.01 0.02 -0.04 7.59 7.60 2yuqA18 TRP 85 HZ2 0.00 0.00 0.00 -0.04 7.44 7.41 2yuqA18 TRP 85 HZ3 0.01 0.00 0.01 -0.04 7.13 7.10 2yuqA18 TRP 85 HH2 0.00 -0.00 0.00 -0.04 7.19 7.15