============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 11 0.900 17.476 2.226 15.189 -99.200 -91.000 TYR 33 0.840 16.262 4.995 29.233 -99.200 -91.000 TRP 39 1.040 27.044 4.859 16.823 -99.200 -91.000 TRP6 39 1.020 26.275 3.258 15.255 -99.200 -91.000 TYR 42 0.840 18.100 7.218 10.958 -99.200 -91.000 TYR 55 0.840 18.902 19.974 -0.144 -99.200 -91.000 TYR 59 0.840 17.924 17.417 13.420 -99.200 -91.000 PHE 72 1.000 21.447 15.182 8.687 -99.200 -91.000 HIS 81 0.900 26.027 15.720 5.690 -99.200 -91.000 TRP 92 1.040 12.595 12.390 30.546 -99.200 -91.000 TRP6 92 1.020 14.648 12.754 29.437 -99.200 -91.000 TRP 95 1.040 7.204 14.411 21.987 -99.200 -91.000 TRP6 95 1.020 9.248 13.404 21.383 -99.200 -91.000 HIS 100 0.900 21.257 21.573 11.685 -99.200 -91.000 HIS 109 0.900 23.882 13.131 0.795 -99.200 -91.000 PHE 111 1.000 21.062 12.408 4.692 -99.200 -91.000 TRP 120 1.040 19.601 14.678 22.762 -99.200 -91.000 TRP6 120 1.020 19.310 13.847 20.576 -99.200 -91.000 TRP 124 1.040 8.501 13.437 13.447 -99.200 -91.000 TRP6 124 1.020 8.924 15.592 12.559 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uyxB1 MET 1 HA -0.01 -0.09 0.23 -0.75 4.52 3.89 1uyxB1 MET 1 HB2 -0.01 -0.01 0.03 -0.04 2.15 2.13 1uyxB1 MET 1 HB3 -0.00 -0.02 0.06 -0.04 2.03 2.03 1uyxB1 MET 1 HG2 0.01 -0.01 -0.08 -0.04 2.63 2.51 1uyxB1 MET 1 HG3 0.02 0.00 -0.51 -0.04 2.56 2.03 1uyxB1 MET 1 HE3 0.01 0.00 -0.04 -0.04 2.10 2.03 1uyxB1 VAL 2 H -0.02 0.09 0.10 -0.55 8.24 7.86 1uyxB1 VAL 2 HA -0.01 0.12 0.55 -0.75 4.13 4.03 1uyxB1 VAL 2 HB -0.04 -0.02 0.10 -0.04 2.12 2.12 1uyxB1 VAL 2 HG13 -0.07 0.01 -0.23 -0.04 0.97 0.64 1uyxB1 VAL 2 HG23 -0.06 0.00 -0.04 -0.04 0.95 0.82 1uyxB1 ILE 3 H 0.01 0.62 0.46 -0.55 8.25 8.79 1uyxB1 ILE 3 HA 0.02 0.11 0.77 -0.75 4.18 4.33 1uyxB1 ILE 3 HB -0.00 -0.01 0.01 -0.04 1.89 1.85 1uyxB1 ILE 3 HG12 0.12 -0.01 -0.08 -0.04 1.49 1.48 1uyxB1 ILE 3 HG13 0.14 -0.02 -0.14 -0.04 1.21 1.15 1uyxB1 ILE 3 HG23 -0.03 -0.01 -0.09 -0.04 0.93 0.76 1uyxB1 ILE 3 HD13 0.11 0.01 -0.03 -0.04 0.88 0.93 1uyxB1 ALA 4 H -0.03 0.34 0.28 -0.55 8.40 8.44 1uyxB1 ALA 4 HA -0.02 0.11 0.53 -0.75 4.34 4.21 1uyxB1 ALA 4 HB3 0.02 0.04 -0.07 -0.04 1.41 1.35 1uyxB1 THR 5 H -0.06 0.25 0.16 -0.55 8.28 8.08 1uyxB1 THR 5 HA -0.10 0.23 0.97 -0.75 4.39 4.74 1uyxB1 THR 5 HB -0.14 -0.00 0.12 -0.04 4.32 4.25 1uyxB1 THR 5 HG23 -0.38 -0.01 -0.06 -0.04 1.22 0.74 1uyxB1 ILE 6 H -0.01 0.76 0.25 -0.55 8.25 8.70 1uyxB1 ILE 6 HA -0.02 0.18 0.92 -0.75 4.18 4.50 1uyxB1 ILE 6 HB -0.15 -0.08 0.04 -0.04 1.89 1.66 1uyxB1 ILE 6 HG12 0.00 0.12 -0.12 -0.04 1.49 1.45 1uyxB1 ILE 6 HG13 -0.03 -0.12 -0.60 -0.04 1.21 0.42 1uyxB1 ILE 6 HG23 -0.41 0.02 -0.23 -0.04 0.93 0.27 1uyxB1 ILE 6 HD13 0.01 -0.00 -0.14 -0.04 0.88 0.71 1uyxB1 GLN 7 H 0.03 0.20 0.11 -0.55 8.47 8.26 1uyxB1 GLN 7 HA 0.20 0.13 0.82 -0.75 4.36 4.75 1uyxB1 GLN 7 HB2 0.06 -0.01 0.16 -0.04 2.15 2.31 1uyxB1 GLN 7 HB3 0.09 0.01 0.12 -0.04 2.02 2.19 1uyxB1 GLN 7 HG2 -0.01 -0.02 0.03 -0.04 2.40 2.36 1uyxB1 GLN 7 HG3 0.01 0.03 0.05 -0.04 2.39 2.44 1uyxB1 GLN 7 HE21 -0.21 0.02 -0.07 -0.04 6.97 6.66 1uyxB1 GLN 7 HE22 -0.16 -0.01 -0.08 -0.04 7.69 7.40 1uyxB1 ALA 8 H 0.20 0.67 0.25 -0.55 8.40 8.97 1uyxB1 ALA 8 HA 0.31 0.05 0.04 -0.75 4.34 4.00 1uyxB1 ALA 8 HB3 0.25 0.00 -0.18 -0.04 1.41 1.43 1uyxB1 GLU 9 H 0.14 0.14 -0.29 -0.55 8.60 8.05 1uyxB1 GLU 9 HA 0.09 0.08 0.41 -0.75 4.29 4.12 1uyxB1 GLU 9 HB2 -0.01 0.01 0.02 -0.04 2.09 2.07 1uyxB1 GLU 9 HB3 0.07 -0.01 -0.12 -0.04 1.99 1.89 1uyxB1 GLU 9 HG2 0.01 0.07 -0.30 -0.04 2.34 2.09 1uyxB1 GLU 9 HG3 0.01 -0.01 -0.09 -0.04 2.34 2.21 1uyxB1 ASP 10 H 0.15 0.48 -0.51 -0.55 8.40 7.97 1uyxB1 ASP 10 HA -0.06 0.14 0.50 -0.75 4.63 4.45 1uyxB1 ASP 10 HB2 0.13 0.12 0.13 -0.04 2.71 3.05 1uyxB1 ASP 10 HB3 0.09 -0.00 0.17 -0.04 2.70 2.92 1uyxB1 HIS 11 H -0.55 0.22 -0.73 -0.55 8.41 6.81 1uyxB1 HIS 11 HA -0.15 0.06 0.68 -0.75 4.63 4.46 1uyxB1 HIS 11 HB2 -0.20 0.11 0.14 -0.04 3.26 3.28 1uyxB1 HIS 11 HB3 -0.40 -0.04 0.02 -0.04 3.20 2.74 1uyxB1 HIS 11 HD2 0.07 0.22 0.05 -0.04 6.97 7.27 1uyxB1 HIS 11 HE1 -0.04 -0.04 -0.07 -0.04 7.75 7.56 1uyxB1 SER 12 H 0.06 0.23 0.35 -0.55 8.46 8.55 1uyxB1 SER 12 HA 0.08 0.19 0.73 -0.75 4.49 4.74 1uyxB1 SER 12 HB2 0.07 0.06 0.05 -0.04 3.95 4.09 1uyxB1 SER 12 HB3 0.08 0.03 0.09 -0.04 3.93 4.09 1uyxB1 GLN 13 H 0.10 0.27 0.20 -0.55 8.47 8.49 1uyxB1 GLN 13 HA 0.05 0.19 0.42 -0.75 4.36 4.27 1uyxB1 GLN 13 HB2 0.30 -0.14 -0.00 -0.04 2.15 2.28 1uyxB1 GLN 13 HB3 0.31 0.05 0.04 -0.04 2.02 2.37 1uyxB1 GLN 13 HG2 0.10 0.13 0.18 -0.04 2.40 2.77 1uyxB1 GLN 13 HG3 0.11 -0.05 -0.29 -0.04 2.39 2.12 1uyxB1 GLN 13 HE21 0.08 -0.00 -0.03 -0.04 6.97 6.98 1uyxB1 GLN 13 HE22 0.08 0.02 -0.04 -0.04 7.69 7.70 1uyxB1 GLN 14 H -0.30 0.35 0.22 -0.55 8.47 8.19 1uyxB1 GLN 14 HA -0.81 0.07 0.45 -0.75 4.36 3.32 1uyxB1 GLN 14 HB2 -0.61 0.12 0.27 -0.04 2.15 1.89 1uyxB1 GLN 14 HB3 -0.94 0.04 0.00 -0.04 2.02 1.08 1uyxB1 GLN 14 HG2 -0.76 0.05 -0.11 -0.04 2.40 1.54 1uyxB1 GLN 14 HG3 -0.40 -0.05 -0.07 -0.04 2.39 1.83 1uyxB1 GLN 14 HE21 -0.24 -0.10 -0.05 -0.04 6.97 6.54 1uyxB1 GLN 14 HE22 -0.23 0.03 -0.08 -0.04 7.69 7.37 1uyxB1 SER 15 H -1.13 0.62 0.36 -0.55 8.46 7.75 1uyxB1 SER 15 HA -0.55 0.11 0.72 -0.75 4.49 4.02 1uyxB1 SER 15 HB2 -1.25 0.03 -0.06 -0.04 3.95 2.63 1uyxB1 SER 15 HB3 -1.27 -0.02 0.17 -0.04 3.93 2.78 1uyxB1 GLY 16 H -0.27 0.19 0.14 -0.55 8.43 7.95 1uyxB1 GLY 16 HA2 -0.15 0.03 0.36 -0.51 4.01 3.74 1uyxB1 GLY 16 HA3 -0.17 0.08 0.39 -0.51 4.01 3.80 1uyxB1 THR 17 H -0.24 0.00 -0.20 -0.55 8.28 7.29 1uyxB1 THR 17 HA -0.10 0.43 0.94 -0.75 4.39 4.90 1uyxB1 THR 17 HB -0.11 0.11 0.06 -0.04 4.32 4.34 1uyxB1 THR 17 HG23 -0.20 0.01 -0.16 -0.04 1.22 0.83 1uyxB1 GLN 18 H -0.02 0.56 0.22 -0.55 8.47 8.69 1uyxB1 GLN 18 HA -0.06 0.15 0.87 -0.75 4.36 4.56 1uyxB1 GLN 18 HB2 -0.20 0.04 -0.10 -0.04 2.15 1.86 1uyxB1 GLN 18 HB3 0.10 -0.11 -0.13 -0.04 2.02 1.84 1uyxB1 GLN 18 HG2 0.01 -0.04 -0.39 -0.04 2.40 1.95 1uyxB1 GLN 18 HG3 -0.07 0.05 0.02 -0.04 2.39 2.35 1uyxB1 GLN 18 HE21 -0.24 -0.02 -0.03 -0.04 6.97 6.64 1uyxB1 GLN 18 HE22 0.00 -0.03 -0.09 -0.04 7.69 7.54 1uyxB1 GLN 19 H -0.00 0.16 0.17 -0.55 8.47 8.25 1uyxB1 GLN 19 HA 0.06 0.21 0.85 -0.75 4.36 4.72 1uyxB1 GLN 19 HB2 0.02 -0.02 0.15 -0.04 2.15 2.26 1uyxB1 GLN 19 HB3 0.03 0.01 -0.01 -0.04 2.02 2.02 1uyxB1 GLN 19 HG2 0.11 0.01 -0.01 -0.04 2.40 2.46 1uyxB1 GLN 19 HG3 0.11 -0.01 -0.02 -0.04 2.39 2.43 1uyxB1 GLN 19 HE21 -0.08 0.05 0.03 -0.04 6.97 6.93 1uyxB1 GLN 19 HE22 0.02 -0.01 0.02 -0.04 7.69 7.68 1uyxB1 GLU 20 H 0.07 0.63 0.35 -0.55 8.60 9.11 1uyxB1 GLU 20 HA 0.04 0.11 0.60 -0.75 4.29 4.29 1uyxB1 GLU 20 HB2 0.05 -0.02 0.09 -0.04 2.09 2.17 1uyxB1 GLU 20 HB3 0.06 0.04 -0.24 -0.04 1.99 1.80 1uyxB1 GLU 20 HG2 0.09 0.10 -0.15 -0.04 2.34 2.34 1uyxB1 GLU 20 HG3 0.11 0.11 -0.30 -0.04 2.34 2.21 1uyxB1 THR 21 H 0.05 0.11 0.14 -0.55 8.28 8.03 1uyxB1 THR 21 HA 0.05 0.23 0.70 -0.75 4.39 4.61 1uyxB1 THR 21 HB 0.05 -0.06 0.11 -0.04 4.32 4.39 1uyxB1 THR 21 HG23 0.04 0.03 -0.06 -0.04 1.22 1.19 1uyxB1 THR 22 H 0.05 0.55 0.14 -0.55 8.28 8.46 1uyxB1 THR 22 HA 0.20 0.14 0.86 -0.75 4.39 4.84 1uyxB1 THR 22 HB 0.05 -0.00 -0.29 -0.04 4.32 4.03 1uyxB1 THR 22 HG23 -0.11 0.02 -0.58 -0.04 1.22 0.51 1uyxB1 THR 23 H 0.25 0.14 0.05 -0.55 8.28 8.17 1uyxB1 THR 23 HA 0.07 0.21 0.79 -0.75 4.39 4.70 1uyxB1 THR 23 HB 0.11 0.02 0.14 -0.04 4.32 4.54 1uyxB1 THR 23 HG23 0.10 0.00 -0.11 -0.04 1.22 1.17 1uyxB1 ASP 24 H -0.07 -0.04 -0.22 -0.55 8.40 7.53 1uyxB1 ASP 24 HA 0.00 0.06 0.47 -0.75 4.63 4.41 1uyxB1 ASP 24 HB2 -1.60 -0.06 -0.03 -0.04 2.71 0.98 1uyxB1 ASP 24 HB3 -0.53 0.12 -0.16 -0.04 2.70 2.09 1uyxB1 THR 25 H 0.00 0.08 0.10 -0.55 8.28 7.91 1uyxB1 THR 25 HA 0.02 0.02 0.44 -0.75 4.39 4.12 1uyxB1 THR 25 HB 0.05 0.00 0.06 -0.04 4.32 4.39 1uyxB1 THR 25 HG23 0.02 0.01 -0.05 -0.04 1.22 1.17 1uyxB1 GLY 26 H 0.00 0.11 0.14 -0.55 8.43 8.13 1uyxB1 GLY 26 HA2 -0.01 -0.03 0.31 -0.51 4.01 3.77 1uyxB1 GLY 26 HA3 -0.01 0.14 0.57 -0.51 4.01 4.20 1uyxB1 GLY 27 H -0.02 0.44 -0.36 -0.55 8.43 7.95 1uyxB1 GLY 27 HA2 -0.01 0.18 0.19 -0.51 4.01 3.86 1uyxB1 GLY 27 HA3 -0.00 -0.06 0.37 -0.51 4.01 3.81 1uyxB1 GLY 28 H 0.00 0.09 0.21 -0.55 8.43 8.18 1uyxB1 GLY 28 HA2 0.01 -0.01 0.35 -0.51 4.01 3.85 1uyxB1 GLY 28 HA3 0.00 0.14 0.69 -0.51 4.01 4.33 1uyxB1 LYS 29 H 0.02 0.23 0.24 -0.55 8.42 8.35 1uyxB1 LYS 29 HA 0.04 0.17 1.09 -0.75 4.32 4.87 1uyxB1 LYS 29 HB2 0.04 -0.07 0.02 -0.04 1.87 1.82 1uyxB1 LYS 29 HB3 0.05 0.08 0.09 -0.04 1.79 1.96 1uyxB1 LYS 29 HG2 0.02 -0.11 -0.26 -0.04 1.46 1.06 1uyxB1 LYS 29 HG3 0.02 0.01 -0.10 -0.04 1.46 1.35 1uyxB1 LYS 29 HD2 0.03 -0.03 -0.31 -0.04 1.69 1.33 1uyxB1 LYS 29 HD3 0.03 0.13 -0.22 -0.04 1.68 1.58 1uyxB1 LYS 29 HE2 0.01 -0.02 -0.12 -0.04 2.99 2.82 1uyxB1 LYS 29 HE3 0.01 0.01 -0.11 -0.04 2.99 2.86 1uyxB1 ASN 30 H 0.09 0.64 0.28 -0.55 8.53 8.99 1uyxB1 ASN 30 HA 0.10 0.19 0.71 -0.75 4.76 5.00 1uyxB1 ASN 30 HB2 0.33 0.04 -0.17 -0.04 2.88 3.04 1uyxB1 ASN 30 HB3 0.04 -0.04 -0.12 -0.04 2.79 2.62 1uyxB1 ASN 30 HD21 0.20 -0.06 -0.29 -0.04 7.03 6.84 1uyxB1 ASN 30 HD22 0.24 0.26 -0.48 -0.04 7.74 7.73 1uyxB1 VAL 31 H 0.17 0.67 0.33 -0.55 8.24 8.86 1uyxB1 VAL 31 HA 0.08 0.25 0.90 -0.75 4.13 4.61 1uyxB1 VAL 31 HB 0.12 -0.05 0.12 -0.04 2.12 2.27 1uyxB1 VAL 31 HG13 -0.03 -0.00 -0.14 -0.04 0.97 0.76 1uyxB1 VAL 31 HG23 0.21 0.01 -0.24 -0.04 0.95 0.88 1uyxB1 GLY 32 H 0.02 0.70 0.33 -0.55 8.43 8.93 1uyxB1 GLY 32 HA2 -0.14 0.18 0.81 -0.51 4.01 4.35 1uyxB1 GLY 32 HA3 -0.09 0.01 0.32 -0.51 4.01 3.73 1uyxB1 TYR 33 H -0.50 0.13 0.14 -0.55 8.29 7.51 1uyxB1 TYR 33 HA -0.25 0.01 0.34 -0.75 4.56 3.90 1uyxB1 TYR 33 HB2 -0.16 0.02 0.02 -0.04 3.06 2.90 1uyxB1 TYR 33 HB3 -0.16 0.09 0.25 -0.04 2.98 3.12 1uyxB1 TYR 33 HD2 -0.17 -0.02 -0.08 -0.04 7.15 6.85 1uyxB1 TYR 33 HE2 -0.16 0.01 -0.02 -0.04 6.85 6.64 1uyxB1 ILE 34 H -0.31 0.07 -0.06 -0.55 8.25 7.41 1uyxB1 ILE 34 HA -0.22 0.19 0.61 -0.75 4.18 4.01 1uyxB1 ILE 34 HB -0.82 -0.08 0.14 -0.04 1.89 1.08 1uyxB1 ILE 34 HG12 -0.37 0.05 -0.22 -0.04 1.49 0.92 1uyxB1 ILE 34 HG13 -0.40 -0.13 -0.26 -0.04 1.21 0.38 1uyxB1 ILE 34 HG23 -0.63 -0.00 -0.22 -0.04 0.93 0.04 1uyxB1 ILE 34 HD13 -1.04 0.02 -0.22 -0.04 0.88 -0.40 1uyxB1 ASP 35 H -0.09 0.30 0.19 -0.55 8.40 8.25 1uyxB1 ASP 35 HA -0.01 0.02 0.85 -0.75 4.63 4.74 1uyxB1 ASP 35 HB2 -0.02 0.07 -0.02 -0.04 2.71 2.70 1uyxB1 ASP 35 HB3 0.01 0.02 0.07 -0.04 2.70 2.76 1uyxB1 ALA 36 H 0.06 0.05 0.06 -0.55 8.40 8.02 1uyxB1 ALA 36 HA 0.11 0.08 0.04 -0.75 4.34 3.81 1uyxB1 ALA 36 HB3 0.07 0.02 0.00 -0.04 1.41 1.45 1uyxB1 GLY 37 H 0.12 0.68 0.29 -0.55 8.43 8.97 1uyxB1 GLY 37 HA2 0.13 -0.02 0.39 -0.51 4.01 4.00 1uyxB1 GLY 37 HA3 0.09 0.09 0.71 -0.51 4.01 4.39 1uyxB1 ASP 38 H 0.05 0.48 -0.14 -0.55 8.40 8.25 1uyxB1 ASP 38 HA -0.08 0.11 0.60 -0.75 4.63 4.50 1uyxB1 ASP 38 HB2 -0.05 -0.04 0.16 -0.04 2.71 2.73 1uyxB1 ASP 38 HB3 -0.14 0.04 0.15 -0.04 2.70 2.71 1uyxB1 TRP 39 H -0.40 0.38 0.42 -0.55 7.97 7.83 1uyxB1 TRP 39 HA 0.05 0.16 0.81 -0.75 4.62 4.89 1uyxB1 TRP 39 HB2 0.03 0.01 0.11 -0.04 3.23 3.33 1uyxB1 TRP 39 HB3 0.03 0.09 -0.09 -0.04 3.23 3.22 1uyxB1 TRP 39 HD1 0.00 0.33 -0.04 -0.04 7.22 7.47 1uyxB1 TRP 39 HE1 -0.01 0.02 -0.03 -0.04 10.20 10.14 1uyxB1 TRP 39 HE3 -0.05 0.02 -0.57 -0.04 7.59 6.95 1uyxB1 TRP 39 HZ2 -0.02 0.04 -0.10 -0.04 7.44 7.32 1uyxB1 TRP 39 HZ3 -0.06 -0.05 -0.36 -0.04 7.13 6.63 1uyxB1 TRP 39 HH2 -0.03 0.02 -0.13 -0.04 7.19 7.01 1uyxB1 LEU 40 H 0.40 0.67 0.39 -0.55 8.37 9.27 1uyxB1 LEU 40 HA -0.06 0.16 0.99 -0.75 4.35 4.69 1uyxB1 LEU 40 HB2 0.31 -0.08 0.11 -0.04 1.64 1.93 1uyxB1 LEU 40 HB3 -0.01 0.10 -0.00 -0.04 1.64 1.68 1uyxB1 LEU 40 HG 0.06 -0.09 -0.45 -0.04 1.64 1.12 1uyxB1 LEU 40 HD13 0.29 -0.00 -0.13 -0.04 0.93 1.05 1uyxB1 LEU 40 HD23 -0.07 0.04 -0.02 -0.04 0.89 0.80 1uyxB1 SER 41 H 0.03 0.79 0.39 -0.55 8.46 9.12 1uyxB1 SER 41 HA 0.10 0.18 1.12 -0.75 4.49 5.14 1uyxB1 SER 41 HB2 0.21 0.02 -0.03 -0.04 3.95 4.12 1uyxB1 SER 41 HB3 0.24 -0.00 0.15 -0.04 3.93 4.28 1uyxB1 TYR 42 H 0.22 0.78 0.28 -0.55 8.29 9.01 1uyxB1 TYR 42 HA 0.18 0.09 0.89 -0.75 4.56 4.96 1uyxB1 TYR 42 HB2 0.27 0.01 0.07 -0.04 3.06 3.37 1uyxB1 TYR 42 HB3 0.19 0.09 0.15 -0.04 2.98 3.37 1uyxB1 TYR 42 HD2 0.24 0.13 -0.26 -0.04 7.15 7.21 1uyxB1 TYR 42 HE2 0.25 0.02 -0.34 -0.04 6.85 6.73 1uyxB1 ALA 43 H 0.10 0.06 -0.16 -0.55 8.40 7.86 1uyxB1 ALA 43 HA 0.07 0.06 0.32 -0.75 4.34 4.03 1uyxB1 ALA 43 HB3 0.04 0.01 0.02 -0.04 1.41 1.44 1uyxB1 GLY 44 H 0.10 -0.03 -0.28 -0.55 8.43 7.67 1uyxB1 GLY 44 HA2 0.05 0.08 0.40 -0.51 4.01 4.03 1uyxB1 GLY 44 HA3 0.07 0.01 0.26 -0.51 4.01 3.84 1uyxB1 THR 45 H 0.13 0.28 -0.49 -0.55 8.28 7.66 1uyxB1 THR 45 HA 0.07 0.18 0.83 -0.75 4.39 4.71 1uyxB1 THR 45 HB 0.09 0.02 0.11 -0.04 4.32 4.50 1uyxB1 THR 45 HG23 0.09 -0.03 -0.13 -0.04 1.22 1.11 1uyxB1 PRO 46 HA 0.02 0.15 0.62 -0.51 4.44 4.72 1uyxB1 PRO 46 HB2 0.01 -0.06 -0.02 -0.04 2.28 2.17 1uyxB1 PRO 46 HB3 -0.02 -0.00 -0.00 -0.04 2.02 1.96 1uyxB1 PRO 46 HG2 0.01 -0.03 0.03 -0.04 2.03 2.00 1uyxB1 PRO 46 HG3 0.01 0.13 0.05 -0.04 2.03 2.19 1uyxB1 PRO 46 HD2 0.03 0.05 0.10 -0.04 3.68 3.83 1uyxB1 PRO 46 HD3 0.04 0.21 -0.39 -0.04 3.65 3.47 1uyxB1 VAL 47 H -0.02 0.54 0.40 -0.55 8.24 8.61 1uyxB1 VAL 47 HA 0.06 0.15 0.89 -0.75 4.13 4.48 1uyxB1 VAL 47 HB 0.23 -0.09 0.07 -0.04 2.12 2.30 1uyxB1 VAL 47 HG13 0.14 0.00 -0.23 -0.04 0.97 0.85 1uyxB1 VAL 47 HG23 0.19 0.04 -0.08 -0.04 0.95 1.06 1uyxB1 ASN 48 H 0.04 0.18 0.14 -0.55 8.53 8.34 1uyxB1 ASN 48 HA 0.04 0.19 0.73 -0.75 4.76 4.97 1uyxB1 ASN 48 HB2 0.02 -0.02 -0.01 -0.04 2.88 2.83 1uyxB1 ASN 48 HB3 0.02 0.01 0.08 -0.04 2.79 2.86 1uyxB1 ASN 48 HD21 0.02 -0.00 -0.12 -0.04 7.03 6.89 1uyxB1 ASN 48 HD22 0.02 -0.05 -0.19 -0.04 7.74 7.47 1uyxB1 ILE 49 H 0.06 0.73 0.27 -0.55 8.25 8.75 1uyxB1 ILE 49 HA -0.12 0.17 0.76 -0.75 4.18 4.23 1uyxB1 ILE 49 HB 0.01 0.12 0.11 -0.04 1.89 2.09 1uyxB1 ILE 49 HG12 -0.26 0.01 -0.26 -0.04 1.49 0.95 1uyxB1 ILE 49 HG13 -0.67 -0.03 -0.14 -0.04 1.21 0.33 1uyxB1 ILE 49 HG23 -0.28 -0.05 -0.32 -0.04 0.93 0.23 1uyxB1 ILE 49 HD13 -0.50 0.02 -0.12 -0.04 0.88 0.23 1uyxB1 PRO 50 HA 0.04 0.06 0.35 -0.51 4.44 4.38 1uyxB1 PRO 50 HB2 0.06 0.02 -0.04 -0.04 2.28 2.28 1uyxB1 PRO 50 HB3 0.05 0.02 0.04 -0.04 2.02 2.09 1uyxB1 PRO 50 HG2 0.16 0.03 0.02 -0.04 2.03 2.21 1uyxB1 PRO 50 HG3 0.09 0.06 0.03 -0.04 2.03 2.17 1uyxB1 PRO 50 HD2 0.07 0.11 0.15 -0.04 3.68 3.98 1uyxB1 PRO 50 HD3 0.03 0.26 0.09 -0.04 3.65 3.99 1uyxB1 SER 51 H 0.18 0.29 -0.16 -0.55 8.46 8.22 1uyxB1 SER 51 HA 0.07 0.06 0.55 -0.75 4.49 4.42 1uyxB1 SER 51 HB2 0.06 0.02 0.06 -0.04 3.95 4.05 1uyxB1 SER 51 HB3 0.06 0.07 -0.10 -0.04 3.93 3.92 1uyxB1 SER 52 H 0.07 0.08 0.14 -0.55 8.46 8.21 1uyxB1 SER 52 HA 0.14 0.34 0.62 -0.75 4.49 4.83 1uyxB1 SER 52 HB2 0.06 -0.00 0.16 -0.04 3.95 4.12 1uyxB1 SER 52 HB3 0.07 0.04 0.07 -0.04 3.93 4.08 1uyxB1 GLY 53 H 0.18 0.55 0.36 -0.55 8.43 8.98 1uyxB1 GLY 53 HA2 0.04 -0.04 0.28 -0.51 4.01 3.79 1uyxB1 GLY 53 HA3 -0.00 0.15 0.79 -0.51 4.01 4.43 1uyxB1 SER 54 H -0.10 0.12 0.18 -0.55 8.46 8.11 1uyxB1 SER 54 HA 0.01 0.22 0.55 -0.75 4.49 4.52 1uyxB1 SER 54 HB2 -0.05 -0.04 0.10 -0.04 3.95 3.93 1uyxB1 SER 54 HB3 -0.12 -0.03 0.13 -0.04 3.93 3.87 1uyxB1 TYR 55 H 0.09 0.65 0.47 -0.55 8.29 8.95 1uyxB1 TYR 55 HA -0.04 0.17 0.87 -0.75 4.56 4.80 1uyxB1 TYR 55 HB2 -0.06 -0.04 0.02 -0.04 3.06 2.94 1uyxB1 TYR 55 HB3 -0.08 0.01 -0.02 -0.04 2.98 2.86 1uyxB1 TYR 55 HD2 -0.03 0.06 -0.23 -0.04 7.15 6.90 1uyxB1 TYR 55 HE2 -0.01 0.04 -0.10 -0.04 6.85 6.74 1uyxB1 LEU 56 H 0.02 0.66 0.21 -0.55 8.37 8.71 1uyxB1 LEU 56 HA -0.04 0.20 0.92 -0.75 4.35 4.68 1uyxB1 LEU 56 HB2 -0.02 -0.04 -0.06 -0.04 1.64 1.47 1uyxB1 LEU 56 HB3 -0.02 0.02 0.09 -0.04 1.64 1.69 1uyxB1 LEU 56 HG -0.01 0.03 -0.30 -0.04 1.64 1.32 1uyxB1 LEU 56 HD13 0.01 0.02 -0.18 -0.04 0.93 0.73 1uyxB1 LEU 56 HD23 0.00 -0.01 -0.11 -0.04 0.89 0.73 1uyxB1 ILE 57 H -0.10 0.67 0.38 -0.55 8.25 8.65 1uyxB1 ILE 57 HA -0.27 0.28 1.12 -0.75 4.18 4.56 1uyxB1 ILE 57 HB -0.17 -0.07 0.02 -0.04 1.89 1.63 1uyxB1 ILE 57 HG12 -0.25 0.07 -0.11 -0.04 1.49 1.16 1uyxB1 ILE 57 HG13 -0.41 -0.03 -0.15 -0.04 1.21 0.58 1uyxB1 ILE 57 HG23 -1.09 0.00 -0.13 -0.04 0.93 -0.33 1uyxB1 ILE 57 HD13 -0.22 0.01 -0.29 -0.04 0.88 0.33 1uyxB1 GLU 58 H -0.26 0.72 0.42 -0.55 8.60 8.94 1uyxB1 GLU 58 HA -0.06 0.32 1.08 -0.75 4.29 4.88 1uyxB1 GLU 58 HB2 0.10 -0.07 0.12 -0.04 2.09 2.20 1uyxB1 GLU 58 HB3 0.10 -0.01 -0.02 -0.04 1.99 2.02 1uyxB1 GLU 58 HG2 0.04 0.03 -0.14 -0.04 2.34 2.23 1uyxB1 GLU 58 HG3 -0.00 -0.01 -0.26 -0.04 2.34 2.03 1uyxB1 TYR 59 H 0.04 0.67 0.35 -0.55 8.29 8.79 1uyxB1 TYR 59 HA -0.11 0.21 1.02 -0.75 4.56 4.92 1uyxB1 TYR 59 HB2 -0.13 -0.04 0.01 -0.04 3.06 2.85 1uyxB1 TYR 59 HB3 -0.06 0.01 -0.05 -0.04 2.98 2.84 1uyxB1 TYR 59 HD2 -0.05 0.02 -0.20 -0.04 7.15 6.88 1uyxB1 TYR 59 HE2 -0.06 0.01 -0.22 -0.04 6.85 6.54 1uyxB1 ARG 60 H -0.50 0.59 0.32 -0.55 8.46 8.32 1uyxB1 ARG 60 HA -0.35 0.26 0.91 -0.75 4.34 4.40 1uyxB1 ARG 60 HB2 -2.86 0.04 0.04 -0.04 1.90 -0.92 1uyxB1 ARG 60 HB3 -1.48 -0.26 0.31 -0.04 1.80 0.33 1uyxB1 ARG 60 HG2 -0.85 0.01 -0.05 -0.04 1.67 0.74 1uyxB1 ARG 60 HG3 -0.33 -0.02 -0.15 -0.04 1.67 1.13 1uyxB1 ARG 60 HD2 -0.13 0.15 -0.24 -0.04 3.22 2.96 1uyxB1 ARG 60 HD3 -0.29 0.00 -0.12 -0.04 3.22 2.76 1uyxB1 VAL 61 H 0.11 0.75 0.45 -0.55 8.24 9.00 1uyxB1 VAL 61 HA 0.41 0.25 1.09 -0.75 4.13 5.13 1uyxB1 VAL 61 HB 0.08 0.02 0.02 -0.04 2.12 2.20 1uyxB1 VAL 61 HG13 0.05 -0.02 -0.31 -0.04 0.97 0.65 1uyxB1 VAL 61 HG23 -0.05 0.02 -0.07 -0.04 0.95 0.81 1uyxB1 ALA 62 H -0.07 0.46 0.35 -0.55 8.40 8.59 1uyxB1 ALA 62 HA -0.39 0.27 0.76 -0.75 4.34 4.22 1uyxB1 ALA 62 HB3 -1.34 -0.01 -0.16 -0.04 1.41 -0.13 1uyxB1 SER 63 H -0.30 0.26 0.17 -0.55 8.46 8.04 1uyxB1 SER 63 HA -0.32 0.09 0.73 -0.75 4.49 4.24 1uyxB1 SER 63 HB2 0.01 0.09 -0.17 -0.04 3.95 3.84 1uyxB1 SER 63 HB3 -0.15 0.14 0.10 -0.04 3.93 3.98 1uyxB1 GLN 64 H -1.65 0.23 0.06 -0.55 8.47 6.57 1uyxB1 GLN 64 HA -0.60 0.01 0.25 -0.75 4.36 3.26 1uyxB1 GLN 64 HB2 -1.87 -0.10 0.06 -0.04 2.15 0.20 1uyxB1 GLN 64 HB3 -1.23 0.03 0.13 -0.04 2.02 0.92 1uyxB1 GLN 64 HG2 -0.33 0.01 -0.01 -0.04 2.40 2.03 1uyxB1 GLN 64 HG3 -0.33 0.07 -0.22 -0.04 2.39 1.87 1uyxB1 GLN 64 HE21 -0.18 0.25 0.07 -0.04 6.97 7.07 1uyxB1 GLN 64 HE22 -0.23 -0.03 0.01 -0.04 7.69 7.40 1uyxB1 ASN 65 H -0.42 0.11 0.01 -0.55 8.53 7.69 1uyxB1 ASN 65 HA -0.17 0.22 0.75 -0.75 4.76 4.80 1uyxB1 ASN 65 HB2 -0.11 0.07 0.05 -0.04 2.88 2.85 1uyxB1 ASN 65 HB3 -0.08 0.04 0.09 -0.04 2.79 2.80 1uyxB1 ASN 65 HD21 -0.05 0.01 -0.03 -0.04 7.03 6.91 1uyxB1 ASN 65 HD22 -0.05 0.03 0.01 -0.04 7.74 7.69 1uyxB1 GLY 66 H -0.18 -0.06 -0.11 -0.55 8.43 7.54 1uyxB1 GLY 66 HA2 -0.09 0.13 0.09 -0.51 4.01 3.62 1uyxB1 GLY 66 HA3 -0.08 0.05 0.52 -0.51 4.01 3.98 1uyxB1 GLY 67 H -0.06 0.16 0.16 -0.55 8.43 8.15 1uyxB1 GLY 67 HA2 -0.02 -0.01 0.32 -0.51 4.01 3.78 1uyxB1 GLY 67 HA3 0.00 0.13 0.48 -0.51 4.01 4.11 1uyxB1 GLY 68 H -0.02 0.06 -0.27 -0.55 8.43 7.65 1uyxB1 GLY 68 HA2 0.16 0.15 0.24 -0.51 4.01 4.04 1uyxB1 GLY 68 HA3 0.02 -0.02 0.10 -0.51 4.01 3.60 1uyxB1 SER 69 H 0.05 0.46 0.32 -0.55 8.46 8.75 1uyxB1 SER 69 HA -0.35 0.18 0.58 -0.75 4.49 4.15 1uyxB1 SER 69 HB2 -0.10 0.03 0.05 -0.04 3.95 3.88 1uyxB1 SER 69 HB3 -0.10 0.09 -0.01 -0.04 3.93 3.87 1uyxB1 LEU 70 H -0.29 0.55 0.33 -0.55 8.37 8.42 1uyxB1 LEU 70 HA 0.09 0.09 1.00 -0.75 4.35 4.78 1uyxB1 LEU 70 HB2 0.14 0.06 -0.04 -0.04 1.64 1.76 1uyxB1 LEU 70 HB3 -0.16 -0.01 -0.19 -0.04 1.64 1.24 1uyxB1 LEU 70 HG -0.57 0.01 -0.07 -0.04 1.64 0.98 1uyxB1 LEU 70 HD13 -0.21 0.00 -0.49 -0.04 0.93 0.19 1uyxB1 LEU 70 HD23 -0.74 -0.00 -0.22 -0.04 0.89 -0.12 1uyxB1 THR 71 H 0.13 0.75 0.36 -0.55 8.28 8.97 1uyxB1 THR 71 HA 0.11 0.26 1.05 -0.75 4.39 5.05 1uyxB1 THR 71 HB 0.10 -0.05 0.17 -0.04 4.32 4.50 1uyxB1 THR 71 HG23 0.06 0.01 -0.13 -0.04 1.22 1.12 1uyxB1 PHE 72 H 0.33 0.68 0.31 -0.55 8.34 9.11 1uyxB1 PHE 72 HA 0.22 0.21 0.89 -0.75 4.62 5.19 1uyxB1 PHE 72 HB2 0.36 -0.02 -0.04 -0.04 3.15 3.41 1uyxB1 PHE 72 HB3 0.30 -0.04 0.10 -0.04 3.06 3.38 1uyxB1 PHE 72 HD2 0.23 -0.01 -0.08 -0.04 7.28 7.38 1uyxB1 PHE 72 HE2 -0.19 -0.01 -0.14 -0.04 7.38 6.99 1uyxB1 PHE 72 HZ -1.46 -0.00 -0.13 -0.04 7.32 5.69 1uyxB1 GLU 73 H -0.18 0.63 0.35 -0.55 8.60 8.85 1uyxB1 GLU 73 HA -0.70 0.05 0.83 -0.75 4.29 3.72 1uyxB1 GLU 73 HB2 -0.17 0.05 -0.16 -0.04 2.09 1.76 1uyxB1 GLU 73 HB3 -0.10 -0.04 -0.38 -0.04 1.99 1.44 1uyxB1 GLU 73 HG2 0.04 0.06 -0.34 -0.04 2.34 2.06 1uyxB1 GLU 73 HG3 -0.04 0.12 -0.42 -0.04 2.34 1.97 1uyxB1 GLU 74 H -0.24 0.39 -0.01 -0.55 8.60 8.20 1uyxB1 GLU 74 HA 0.04 0.16 0.92 -0.75 4.29 4.66 1uyxB1 GLU 74 HB2 -0.07 0.05 -0.21 -0.04 2.09 1.82 1uyxB1 GLU 74 HB3 -0.05 0.07 0.09 -0.04 1.99 2.06 1uyxB1 GLU 74 HG2 0.09 0.05 -0.05 -0.04 2.34 2.39 1uyxB1 GLU 74 HG3 -0.01 0.04 0.04 -0.04 2.34 2.36 1uyxB1 ALA 75 H 0.01 0.72 0.09 -0.55 8.40 8.67 1uyxB1 ALA 75 HA -0.05 -0.05 0.33 -0.75 4.34 3.82 1uyxB1 ALA 75 HB3 -0.00 0.01 -0.02 -0.04 1.41 1.35 1uyxB1 GLY 76 H -0.25 0.09 0.07 -0.55 8.43 7.79 1uyxB1 GLY 76 HA2 -0.24 -0.01 0.33 -0.51 4.01 3.58 1uyxB1 GLY 76 HA3 -0.13 0.21 0.73 -0.51 4.01 4.30 1uyxB1 GLY 77 H -0.12 0.55 -0.32 -0.55 8.43 7.99 1uyxB1 GLY 77 HA2 -0.10 -0.04 0.16 -0.51 4.01 3.52 1uyxB1 GLY 77 HA3 -0.11 0.19 0.71 -0.51 4.01 4.30 1uyxB1 ALA 78 H -0.09 0.30 -0.12 -0.55 8.40 7.94 1uyxB1 ALA 78 HA -0.08 -0.04 0.50 -0.75 4.34 3.97 1uyxB1 ALA 78 HB3 -0.05 0.03 -0.10 -0.04 1.41 1.26 1uyxB1 PRO 79 HA -0.05 0.04 0.42 -0.51 4.44 4.34 1uyxB1 PRO 79 HB2 0.05 0.16 -0.10 -0.04 2.28 2.35 1uyxB1 PRO 79 HB3 0.02 0.02 0.09 -0.04 2.02 2.12 1uyxB1 PRO 79 HG2 0.18 0.01 0.03 -0.04 2.03 2.21 1uyxB1 PRO 79 HG3 0.06 0.04 0.06 -0.04 2.03 2.16 1uyxB1 PRO 79 HD2 -0.01 0.10 0.40 -0.04 3.68 4.13 1uyxB1 PRO 79 HD3 -0.02 0.10 0.13 -0.04 3.65 3.83 1uyxB1 VAL 80 H -0.06 0.14 0.17 -0.55 8.24 7.94 1uyxB1 VAL 80 HA -0.25 0.06 0.78 -0.75 4.13 3.97 1uyxB1 VAL 80 HB -0.01 -0.02 0.13 -0.04 2.12 2.17 1uyxB1 VAL 80 HG13 0.03 0.01 -0.13 -0.04 0.97 0.83 1uyxB1 VAL 80 HG23 -0.04 0.00 0.03 -0.04 0.95 0.90 1uyxB1 HIS 81 H -0.19 0.57 0.45 -0.55 8.41 8.70 1uyxB1 HIS 81 HA 0.09 0.15 0.81 -0.75 4.63 4.93 1uyxB1 HIS 81 HB2 0.24 -0.00 -0.04 -0.04 3.26 3.42 1uyxB1 HIS 81 HB3 0.17 -0.01 -0.01 -0.04 3.20 3.31 1uyxB1 HIS 81 HD2 -0.69 -0.02 -0.27 -0.04 6.97 5.95 1uyxB1 HIS 81 HE1 0.11 -0.03 -0.12 -0.04 7.75 7.67 1uyxB1 GLY 82 H 0.25 0.41 0.33 -0.55 8.43 8.87 1uyxB1 GLY 82 HA2 0.18 0.07 0.47 -0.51 4.01 4.21 1uyxB1 GLY 82 HA3 0.29 0.12 0.39 -0.51 4.01 4.29 1uyxB1 THR 83 H 0.19 0.26 0.26 -0.55 8.28 8.44 1uyxB1 THR 83 HA 0.04 0.29 1.07 -0.75 4.39 5.03 1uyxB1 THR 83 HB -0.02 0.03 0.11 -0.04 4.32 4.40 1uyxB1 THR 83 HG23 0.06 -0.02 -0.13 -0.04 1.22 1.09 1uyxB1 ILE 84 H -0.20 0.48 0.30 -0.55 8.25 8.28 1uyxB1 ILE 84 HA -0.22 0.08 0.68 -0.75 4.18 3.98 1uyxB1 ILE 84 HB -0.90 0.07 -0.32 -0.04 1.89 0.71 1uyxB1 ILE 84 HG12 -0.32 0.20 -0.15 -0.04 1.49 1.18 1uyxB1 ILE 84 HG13 -0.24 -0.01 0.09 -0.04 1.21 1.01 1uyxB1 ILE 84 HG23 -0.73 -0.01 -0.20 -0.04 0.93 -0.06 1uyxB1 ILE 84 HD13 -0.21 -0.03 -0.25 -0.04 0.88 0.35 1uyxB1 ALA 85 H -0.17 0.15 0.14 -0.55 8.40 7.98 1uyxB1 ALA 85 HA -0.21 0.18 0.85 -0.75 4.34 4.40 1uyxB1 ALA 85 HB3 -0.11 0.01 0.04 -0.04 1.41 1.30 1uyxB1 ILE 86 H -0.28 0.69 0.09 -0.55 8.25 8.19 1uyxB1 ILE 86 HA -0.28 0.20 0.72 -0.75 4.18 4.06 1uyxB1 ILE 86 HB -0.55 -0.10 -0.11 -0.04 1.89 1.08 1uyxB1 ILE 86 HG12 -0.76 0.03 -0.26 -0.04 1.49 0.45 1uyxB1 ILE 86 HG13 -0.64 -0.03 -0.63 -0.04 1.21 -0.13 1uyxB1 ILE 86 HG23 -0.24 0.02 -0.22 -0.04 0.93 0.45 1uyxB1 ILE 86 HD13 -2.08 -0.03 -0.35 -0.04 0.88 -1.62 1uyxB1 PRO 87 HA -0.10 -0.00 0.41 -0.51 4.44 4.24 1uyxB1 PRO 87 HB2 -0.08 0.20 -0.02 -0.04 2.28 2.34 1uyxB1 PRO 87 HB3 -0.08 0.00 0.04 -0.04 2.02 1.94 1uyxB1 PRO 87 HG2 -0.09 0.03 -0.13 -0.04 2.03 1.81 1uyxB1 PRO 87 HG3 -0.08 0.05 -0.01 -0.04 2.03 1.95 1uyxB1 PRO 87 HD2 -0.15 0.05 0.11 -0.04 3.68 3.65 1uyxB1 PRO 87 HD3 -0.14 0.27 0.15 -0.04 3.65 3.89 1uyxB1 ALA 88 H -0.10 0.10 0.13 -0.55 8.40 7.99 1uyxB1 ALA 88 HA -0.16 -0.02 0.56 -0.75 4.34 3.96 1uyxB1 ALA 88 HB3 -0.12 0.04 -0.11 -0.04 1.41 1.19 1uyxB1 THR 89 H -0.20 0.48 0.32 -0.55 8.28 8.33 1uyxB1 THR 89 HA -0.11 0.22 0.86 -0.75 4.39 4.61 1uyxB1 THR 89 HB -0.13 0.02 0.05 -0.04 4.32 4.22 1uyxB1 THR 89 HG23 -0.13 0.06 -0.13 -0.04 1.22 0.98 1uyxB1 GLY 90 H -0.20 0.22 0.16 -0.55 8.43 8.06 1uyxB1 GLY 90 HA2 -0.14 0.06 0.37 -0.51 4.01 3.78 1uyxB1 GLY 90 HA3 -0.12 0.19 0.75 -0.51 4.01 4.31 1uyxB1 GLY 91 H -0.26 0.25 -0.16 -0.55 8.43 7.71 1uyxB1 GLY 91 HA2 -0.33 0.12 0.53 -0.51 4.01 3.81 1uyxB1 GLY 91 HA3 -0.16 0.08 0.25 -0.51 4.01 3.67 1uyxB1 TRP 92 H -0.11 0.24 0.09 -0.55 7.97 7.64 1uyxB1 TRP 92 HA -0.24 0.04 0.27 -0.75 4.62 3.93 1uyxB1 TRP 92 HB2 -0.09 0.04 0.04 -0.04 3.23 3.17 1uyxB1 TRP 92 HB3 -0.12 0.06 0.00 -0.04 3.23 3.14 1uyxB1 TRP 92 HD1 -0.07 0.06 0.03 -0.04 7.22 7.19 1uyxB1 TRP 92 HE1 -0.09 0.07 0.01 -0.04 10.20 10.15 1uyxB1 TRP 92 HE3 -0.17 0.06 -0.08 -0.04 7.59 7.36 1uyxB1 TRP 92 HZ2 -0.11 0.07 0.01 -0.04 7.44 7.38 1uyxB1 TRP 92 HZ3 -0.11 0.02 -0.44 -0.04 7.13 6.56 1uyxB1 TRP 92 HH2 -0.11 0.00 -0.04 -0.04 7.19 7.00 1uyxB1 GLN 93 H -0.03 0.05 -0.40 -0.55 8.47 7.54 1uyxB1 GLN 93 HA -0.23 0.20 0.59 -0.75 4.36 4.17 1uyxB1 GLN 93 HB2 0.13 0.02 -0.02 -0.04 2.15 2.24 1uyxB1 GLN 93 HB3 0.33 -0.05 0.11 -0.04 2.02 2.37 1uyxB1 GLN 93 HG2 0.18 -0.08 -0.47 -0.04 2.40 2.00 1uyxB1 GLN 93 HG3 0.19 0.04 -0.08 -0.04 2.39 2.50 1uyxB1 GLN 93 HE21 0.41 -0.01 -0.08 -0.04 6.97 7.25 1uyxB1 GLN 93 HE22 0.21 -0.04 -0.11 -0.04 7.69 7.71 1uyxB1 THR 94 H -0.36 0.30 -0.37 -0.55 8.28 7.31 1uyxB1 THR 94 HA -0.02 0.14 0.77 -0.75 4.39 4.53 1uyxB1 THR 94 HB -0.19 -0.11 0.02 -0.04 4.32 4.00 1uyxB1 THR 94 HG23 -0.05 0.05 -0.04 -0.04 1.22 1.14 1uyxB1 TRP 95 H 0.21 0.15 0.06 -0.55 7.97 7.85 1uyxB1 TRP 95 HA -0.01 0.35 0.58 -0.75 4.62 4.77 1uyxB1 TRP 95 HB2 0.01 -0.04 0.01 -0.04 3.23 3.17 1uyxB1 TRP 95 HB3 -0.04 0.02 -0.10 -0.04 3.23 3.07 1uyxB1 TRP 95 HD1 0.04 0.13 -0.22 -0.04 7.22 7.13 1uyxB1 TRP 95 HE1 0.06 -0.09 -0.09 -0.04 10.20 10.04 1uyxB1 TRP 95 HE3 -0.08 0.07 -0.49 -0.04 7.59 7.05 1uyxB1 TRP 95 HZ2 0.07 0.00 -0.10 -0.04 7.44 7.37 1uyxB1 TRP 95 HZ3 0.01 0.10 -0.19 -0.04 7.13 7.01 1uyxB1 TRP 95 HH2 0.07 -0.04 -0.30 -0.04 7.19 6.88 1uyxB1 THR 96 H 0.16 0.63 0.42 -0.55 8.28 8.94 1uyxB1 THR 96 HA 0.08 0.08 0.62 -0.75 4.39 4.42 1uyxB1 THR 96 HB 0.01 0.05 -0.17 -0.04 4.32 4.17 1uyxB1 THR 96 HG23 -0.03 0.01 -0.18 -0.04 1.22 0.99 1uyxB1 THR 97 H 0.03 0.19 0.18 -0.55 8.28 8.14 1uyxB1 THR 97 HA -0.08 0.31 1.11 -0.75 4.39 4.98 1uyxB1 THR 97 HB 0.06 -0.01 0.14 -0.04 4.32 4.46 1uyxB1 THR 97 HG23 0.05 0.01 -0.14 -0.04 1.22 1.10 1uyxB1 ILE 98 H -0.00 0.56 0.39 -0.55 8.25 8.65 1uyxB1 ILE 98 HA 0.00 0.18 0.90 -0.75 4.18 4.51 1uyxB1 ILE 98 HB -0.05 0.02 0.15 -0.04 1.89 1.97 1uyxB1 ILE 98 HG12 -0.02 0.09 0.10 -0.04 1.49 1.61 1uyxB1 ILE 98 HG13 0.08 -0.06 -0.16 -0.04 1.21 1.03 1uyxB1 ILE 98 HG23 -0.06 0.01 -0.10 -0.04 0.93 0.74 1uyxB1 ILE 98 HD13 -0.25 -0.00 -0.10 -0.04 0.88 0.48 1uyxB1 GLN 99 H 0.03 0.27 0.25 -0.55 8.47 8.47 1uyxB1 GLN 99 HA 0.15 0.31 0.95 -0.75 4.36 5.02 1uyxB1 GLN 99 HB2 0.05 0.05 -0.03 -0.04 2.15 2.18 1uyxB1 GLN 99 HB3 0.04 0.00 -0.29 -0.04 2.02 1.74 1uyxB1 GLN 99 HG2 0.03 -0.06 -0.04 -0.04 2.40 2.29 1uyxB1 GLN 99 HG3 0.05 -0.00 -0.19 -0.04 2.39 2.20 1uyxB1 GLN 99 HE21 0.03 -0.00 -0.11 -0.04 6.97 6.85 1uyxB1 GLN 99 HE22 0.04 -0.00 -0.19 -0.04 7.69 7.49 1uyxB1 HIS 100 H 0.32 0.60 0.38 -0.55 8.41 9.17 1uyxB1 HIS 100 HA 0.02 0.08 0.45 -0.75 4.63 4.43 1uyxB1 HIS 100 HB2 0.04 0.00 0.26 -0.04 3.26 3.52 1uyxB1 HIS 100 HB3 0.03 0.06 0.08 -0.04 3.20 3.32 1uyxB1 HIS 100 HD2 0.17 0.11 0.04 -0.04 6.97 7.25 1uyxB1 HIS 100 HE1 0.18 -0.12 -0.41 -0.04 7.75 7.36 1uyxB1 THR 101 H 0.04 0.15 0.22 -0.55 8.28 8.15 1uyxB1 THR 101 HA -0.09 0.35 1.22 -0.75 4.39 5.12 1uyxB1 THR 101 HB -0.02 0.03 0.06 -0.04 4.32 4.34 1uyxB1 THR 101 HG23 -0.01 -0.01 -0.11 -0.04 1.22 1.05 1uyxB1 VAL 102 H -0.03 0.60 0.40 -0.55 8.24 8.65 1uyxB1 VAL 102 HA 0.02 0.15 0.73 -0.75 4.13 4.28 1uyxB1 VAL 102 HB 0.14 0.14 0.06 -0.04 2.12 2.42 1uyxB1 VAL 102 HG13 -0.09 -0.02 -0.38 -0.04 0.97 0.44 1uyxB1 VAL 102 HG23 0.09 -0.01 -0.23 -0.04 0.95 0.76 1uyxB1 ASN 103 H 0.08 0.20 0.19 -0.55 8.53 8.45 1uyxB1 ASN 103 HA 0.10 0.23 0.82 -0.75 4.76 5.15 1uyxB1 ASN 103 HB2 0.06 -0.03 0.05 -0.04 2.88 2.92 1uyxB1 ASN 103 HB3 0.08 0.02 0.12 -0.04 2.79 2.97 1uyxB1 ASN 103 HD21 0.07 -0.03 -0.05 -0.04 7.03 6.97 1uyxB1 ASN 103 HD22 0.06 -0.05 -0.10 -0.04 7.74 7.61 1uyxB1 LEU 104 H 0.19 0.66 0.31 -0.55 8.37 8.98 1uyxB1 LEU 104 HA 0.00 0.12 0.76 -0.75 4.35 4.48 1uyxB1 LEU 104 HB2 -0.18 0.03 -0.01 -0.04 1.64 1.43 1uyxB1 LEU 104 HB3 -0.30 0.09 -0.06 -0.04 1.64 1.33 1uyxB1 LEU 104 HG -0.03 -0.04 -0.45 -0.04 1.64 1.08 1uyxB1 LEU 104 HD13 -0.36 -0.00 -0.15 -0.04 0.93 0.38 1uyxB1 LEU 104 HD23 -0.43 0.04 -0.09 -0.04 0.89 0.36 1uyxB1 SER 105 H 0.16 0.14 0.05 -0.55 8.46 8.27 1uyxB1 SER 105 HA 0.09 -0.02 0.65 -0.75 4.49 4.46 1uyxB1 SER 105 HB2 0.05 0.05 0.05 -0.04 3.95 4.06 1uyxB1 SER 105 HB3 0.07 -0.04 0.06 -0.04 3.93 3.98 1uyxB1 ALA 106 H 0.07 -0.01 0.08 -0.55 8.40 8.00 1uyxB1 ALA 106 HA 0.08 0.16 0.20 -0.75 4.34 4.02 1uyxB1 ALA 106 HB3 0.05 -0.04 -0.02 -0.04 1.41 1.36 1uyxB1 GLY 107 H 0.06 0.59 0.30 -0.55 8.43 8.83 1uyxB1 GLY 107 HA2 0.02 -0.02 0.26 -0.51 4.01 3.76 1uyxB1 GLY 107 HA3 -0.01 0.17 0.82 -0.51 4.01 4.49 1uyxB1 SER 108 H -0.04 0.10 0.14 -0.55 8.46 8.12 1uyxB1 SER 108 HA 0.01 0.16 0.52 -0.75 4.49 4.43 1uyxB1 SER 108 HB2 -0.04 0.04 -0.05 -0.04 3.95 3.86 1uyxB1 SER 108 HB3 -0.02 -0.03 0.03 -0.04 3.93 3.87 1uyxB1 HIS 109 H -0.01 0.67 0.37 -0.55 8.41 8.89 1uyxB1 HIS 109 HA -0.26 0.16 0.88 -0.75 4.63 4.66 1uyxB1 HIS 109 HB2 -0.71 0.08 0.06 -0.04 3.26 2.65 1uyxB1 HIS 109 HB3 -1.35 -0.08 -0.12 -0.04 3.20 1.60 1uyxB1 HIS 109 HD2 -0.12 0.20 -0.35 -0.04 6.97 6.66 1uyxB1 HIS 109 HE1 -0.10 -0.15 -0.03 -0.04 7.75 7.43 1uyxB1 GLN 110 H -0.21 0.25 0.08 -0.55 8.47 8.04 1uyxB1 GLN 110 HA -0.05 0.21 0.72 -0.75 4.36 4.49 1uyxB1 GLN 110 HB2 -0.06 0.01 0.20 -0.04 2.15 2.26 1uyxB1 GLN 110 HB3 0.00 -0.10 0.08 -0.04 2.02 1.96 1uyxB1 GLN 110 HG2 -0.01 0.19 0.07 -0.04 2.40 2.62 1uyxB1 GLN 110 HG3 -0.06 -0.05 -0.29 -0.04 2.39 1.95 1uyxB1 GLN 110 HE21 -0.01 -0.05 -0.01 -0.04 6.97 6.86 1uyxB1 GLN 110 HE22 0.01 0.43 0.10 -0.04 7.69 8.20 1uyxB1 PHE 111 H 0.13 0.25 -0.04 -0.55 8.34 8.13 1uyxB1 PHE 111 HA 0.06 0.25 0.62 -0.75 4.62 4.79 1uyxB1 PHE 111 HB2 0.26 -0.01 -0.01 -0.04 3.15 3.36 1uyxB1 PHE 111 HB3 0.24 0.05 -0.01 -0.04 3.06 3.30 1uyxB1 PHE 111 HD2 -0.04 0.11 -0.07 -0.04 7.28 7.24 1uyxB1 PHE 111 HE2 -0.18 0.03 -0.14 -0.04 7.38 7.04 1uyxB1 PHE 111 HZ -0.48 0.05 -0.15 -0.04 7.32 6.70 1uyxB1 GLY 112 H 0.22 0.72 0.25 -0.55 8.43 9.07 1uyxB1 GLY 112 HA2 0.35 0.15 0.75 -0.51 4.01 4.76 1uyxB1 GLY 112 HA3 0.16 -0.04 0.13 -0.51 4.01 3.76 1uyxB1 ILE 113 H 0.34 0.62 0.33 -0.55 8.25 8.99 1uyxB1 ILE 113 HA 0.34 0.36 0.98 -0.75 4.18 5.10 1uyxB1 ILE 113 HB 0.45 -0.06 0.06 -0.04 1.89 2.31 1uyxB1 ILE 113 HG12 0.59 0.05 -0.08 -0.04 1.49 2.01 1uyxB1 ILE 113 HG13 0.61 -0.07 -0.50 -0.04 1.21 1.22 1uyxB1 ILE 113 HG23 0.41 -0.01 -0.27 -0.04 0.93 1.01 1uyxB1 ILE 113 HD13 0.50 -0.00 -0.18 -0.04 0.88 1.16 1uyxB1 LYS 114 H 0.21 0.59 0.28 -0.55 8.42 8.95 1uyxB1 LYS 114 HA 0.29 0.25 1.02 -0.75 4.32 5.13 1uyxB1 LYS 114 HB2 0.11 -0.03 -0.03 -0.04 1.87 1.89 1uyxB1 LYS 114 HB3 0.12 -0.06 0.08 -0.04 1.79 1.89 1uyxB1 LYS 114 HG2 0.11 -0.06 -0.15 -0.04 1.46 1.31 1uyxB1 LYS 114 HG3 0.18 0.16 -0.14 -0.04 1.46 1.62 1uyxB1 LYS 114 HD2 0.26 0.20 -0.16 -0.04 1.69 1.96 1uyxB1 LYS 114 HD3 0.09 -0.09 -0.08 -0.04 1.68 1.57 1uyxB1 LYS 114 HE2 0.05 -0.04 -0.05 -0.04 2.99 2.90 1uyxB1 LYS 114 HE3 0.10 -0.01 0.00 -0.04 2.99 3.04 1uyxB1 ALA 115 H 0.24 0.68 0.17 -0.55 8.40 8.94 1uyxB1 ALA 115 HA 0.41 0.11 0.85 -0.75 4.34 4.96 1uyxB1 ALA 115 HB3 0.23 0.02 -0.08 -0.04 1.41 1.54 1uyxB1 ASN 116 H 0.17 0.47 0.24 -0.55 8.53 8.86 1uyxB1 ASN 116 HA 0.10 0.12 0.80 -0.75 4.76 5.03 1uyxB1 ASN 116 HB2 0.05 -0.01 -0.09 -0.04 2.88 2.79 1uyxB1 ASN 116 HB3 0.05 0.01 0.02 -0.04 2.79 2.82 1uyxB1 ASN 116 HD21 0.06 0.01 -0.35 -0.04 7.03 6.70 1uyxB1 ASN 116 HD22 0.02 -0.03 -0.41 -0.04 7.74 7.28 1uyxB1 ALA 117 H 0.21 0.41 0.22 -0.55 8.40 8.69 1uyxB1 ALA 117 HA 0.12 0.04 0.50 -0.75 4.34 4.24 1uyxB1 ALA 117 HB3 0.08 0.02 0.08 -0.04 1.41 1.55 1uyxB1 GLY 118 H 0.13 0.08 0.07 -0.55 8.43 8.17 1uyxB1 GLY 118 HA2 0.12 0.10 0.27 -0.51 4.01 3.99 1uyxB1 GLY 118 HA3 0.06 0.10 0.39 -0.51 4.01 4.05 1uyxB1 GLY 119 H -0.00 0.39 0.27 -0.55 8.43 8.54 1uyxB1 GLY 119 HA2 0.34 -0.02 0.33 -0.51 4.01 4.15 1uyxB1 GLY 119 HA3 0.22 0.20 0.50 -0.51 4.01 4.42 1uyxB1 TRP 120 H -0.17 0.15 0.14 -0.55 7.97 7.54 1uyxB1 TRP 120 HA 0.18 0.16 0.94 -0.75 4.62 5.14 1uyxB1 TRP 120 HB2 0.01 0.11 0.05 -0.04 3.23 3.36 1uyxB1 TRP 120 HB3 -0.01 0.02 -0.17 -0.04 3.23 3.03 1uyxB1 TRP 120 HD1 0.02 0.13 -0.61 -0.04 7.22 6.71 1uyxB1 TRP 120 HE1 0.02 0.47 0.13 -0.04 10.20 10.77 1uyxB1 TRP 120 HE3 0.05 0.18 -0.40 -0.04 7.59 7.38 1uyxB1 TRP 120 HZ2 0.03 -0.00 -0.14 -0.04 7.44 7.28 1uyxB1 TRP 120 HZ3 0.08 -0.01 -0.26 -0.04 7.13 6.90 1uyxB1 TRP 120 HH2 0.06 -0.01 -0.24 -0.04 7.19 6.96 1uyxB1 ASN 121 H 0.28 0.70 0.44 -0.55 8.53 9.41 1uyxB1 ASN 121 HA 0.03 0.24 0.98 -0.75 4.76 5.26 1uyxB1 ASN 121 HB2 -0.06 -0.03 0.13 -0.04 2.88 2.88 1uyxB1 ASN 121 HB3 0.33 0.04 0.05 -0.04 2.79 3.17 1uyxB1 ASN 121 HD21 0.00 -0.13 -0.01 -0.04 7.03 6.85 1uyxB1 ASN 121 HD22 0.09 0.42 0.09 -0.04 7.74 8.30 1uyxB1 LEU 122 H 0.26 0.57 0.30 -0.55 8.37 8.96 1uyxB1 LEU 122 HA 0.46 0.29 1.03 -0.75 4.35 5.37 1uyxB1 LEU 122 HB2 0.63 0.01 -0.22 -0.04 1.64 2.01 1uyxB1 LEU 122 HB3 0.27 -0.05 0.05 -0.04 1.64 1.88 1uyxB1 LEU 122 HG 0.26 -0.06 -0.32 -0.04 1.64 1.48 1uyxB1 LEU 122 HD13 0.33 0.06 -0.06 -0.04 0.93 1.22 1uyxB1 LEU 122 HD23 0.44 -0.00 -0.18 -0.04 0.89 1.11 1uyxB1 ASN 123 H 0.08 0.71 0.37 -0.55 8.53 9.15 1uyxB1 ASN 123 HA -0.05 0.11 0.89 -0.75 4.76 4.95 1uyxB1 ASN 123 HB2 -1.26 -0.04 0.00 -0.04 2.88 1.54 1uyxB1 ASN 123 HB3 -0.77 -0.02 0.16 -0.04 2.79 2.12 1uyxB1 ASN 123 HD21 -0.19 0.16 -0.14 -0.04 7.03 6.82 1uyxB1 ASN 123 HD22 -0.73 -0.08 -0.10 -0.04 7.74 6.80 1uyxB1 TRP 124 H -0.34 0.25 0.35 -0.55 7.97 7.69 1uyxB1 TRP 124 HA 0.02 0.06 0.74 -0.75 4.62 4.68 1uyxB1 TRP 124 HB2 -0.05 0.10 0.01 -0.04 3.23 3.26 1uyxB1 TRP 124 HB3 -0.04 0.04 0.02 -0.04 3.23 3.21 1uyxB1 TRP 124 HD1 -0.13 0.08 -0.18 -0.04 7.22 6.95 1uyxB1 TRP 124 HE1 -0.12 0.06 -0.09 -0.04 10.20 10.01 1uyxB1 TRP 124 HE3 -0.07 0.05 -0.69 -0.04 7.59 6.84 1uyxB1 TRP 124 HZ2 -0.03 0.01 -0.10 -0.04 7.44 7.29 1uyxB1 TRP 124 HZ3 -0.07 0.01 -0.25 -0.04 7.13 6.78 1uyxB1 TRP 124 HH2 -0.02 0.02 -0.13 -0.04 7.19 7.02 1uyxB1 ILE 125 H 0.25 0.74 0.37 -0.55 8.25 9.06 1uyxB1 ILE 125 HA 0.04 0.28 0.99 -0.75 4.18 4.73 1uyxB1 ILE 125 HB 0.05 -0.05 -0.06 -0.04 1.89 1.78 1uyxB1 ILE 125 HG12 -0.35 -0.03 -0.19 -0.04 1.49 0.88 1uyxB1 ILE 125 HG13 -0.68 0.25 0.10 -0.04 1.21 0.84 1uyxB1 ILE 125 HG23 -0.09 0.02 -0.08 -0.04 0.93 0.74 1uyxB1 ILE 125 HD13 -0.32 -0.02 -0.14 -0.04 0.88 0.35 1uyxB1 ARG 126 H -0.07 0.61 0.34 -0.55 8.46 8.79 1uyxB1 ARG 126 HA -0.05 0.27 1.02 -0.75 4.34 4.83 1uyxB1 ARG 126 HB2 0.02 -0.05 -0.15 -0.04 1.90 1.69 1uyxB1 ARG 126 HB3 0.11 -0.05 0.05 -0.04 1.80 1.87 1uyxB1 ARG 126 HG2 -0.05 0.02 -0.20 -0.04 1.67 1.39 1uyxB1 ARG 126 HG3 -0.10 0.16 0.10 -0.04 1.67 1.79 1uyxB1 ARG 126 HD2 -0.14 -0.01 -0.08 -0.04 3.22 2.95 1uyxB1 ARG 126 HD3 -0.33 -0.04 -0.05 -0.04 3.22 2.76 1uyxB1 ILE 127 H -0.09 0.63 0.37 -0.55 8.25 8.61 1uyxB1 ILE 127 HA -0.14 0.25 1.01 -0.75 4.18 4.55 1uyxB1 ILE 127 HB -0.08 -0.09 0.16 -0.04 1.89 1.83 1uyxB1 ILE 127 HG12 -0.37 0.02 -0.12 -0.04 1.49 0.98 1uyxB1 ILE 127 HG13 -0.23 -0.08 -0.20 -0.04 1.21 0.66 1uyxB1 ILE 127 HG23 -0.11 0.01 -0.15 -0.04 0.93 0.64 1uyxB1 ILE 127 HD13 -0.35 0.00 -0.13 -0.04 0.88 0.36 1uyxB1 ASN 128 H 0.01 0.60 0.36 -0.55 8.53 8.95 1uyxB1 ASN 128 HA 0.03 0.12 1.07 -0.75 4.76 5.22 1uyxB1 ASN 128 HB2 -0.00 -0.07 0.06 -0.04 2.88 2.83 1uyxB1 ASN 128 HB3 -0.00 0.19 0.03 -0.04 2.79 2.96 1uyxB1 ASN 128 HD21 -0.01 -0.09 -0.25 -0.04 7.03 6.65 1uyxB1 ASN 128 HD22 -0.03 0.27 -0.09 -0.04 7.74 7.85 1uyxB1 LYS 129 H 0.05 0.57 0.29 -0.55 8.42 8.78 1uyxB1 LYS 129 HA -0.22 0.10 0.86 -0.75 4.32 4.31 1uyxB1 LYS 129 HB2 -0.15 0.02 0.15 -0.04 1.87 1.85 1uyxB1 LYS 129 HB3 0.06 -0.04 0.11 -0.04 1.79 1.88 1uyxB1 LYS 129 HG2 0.01 0.17 0.13 -0.04 1.46 1.74 1uyxB1 LYS 129 HG3 -0.03 0.01 -0.07 -0.04 1.46 1.33 1uyxB1 LYS 129 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.62 1uyxB1 LYS 129 HD3 0.03 -0.02 -0.03 -0.04 1.68 1.62 1uyxB1 LYS 129 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 1uyxB1 LYS 129 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.91 1uyxB1 THR 130 H -0.27 0.25 0.12 -0.55 8.28 7.82 1uyxB1 THR 130 HA -0.07 0.22 0.62 -0.75 4.39 4.41 1uyxB1 THR 130 HB -0.08 -0.01 0.01 -0.04 4.32 4.20 1uyxB1 THR 130 HG23 -0.10 -0.00 -0.28 -0.04 1.22 0.79