============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. HIS 11 0.900 17.347 2.378 15.344 -99.200 -91.000 TYR 33 0.840 16.203 5.330 29.473 -99.200 -91.000 TRP 39 1.040 26.942 4.971 16.974 -99.200 -91.000 TRP6 39 1.020 26.159 3.387 15.403 -99.200 -91.000 TYR 42 0.840 18.045 7.311 11.095 -99.200 -91.000 TYR 55 0.840 18.892 19.995 -0.117 -99.200 -91.000 TYR 59 0.840 17.991 17.544 13.541 -99.200 -91.000 PHE 72 1.000 21.447 15.274 8.786 -99.200 -91.000 HIS 81 0.900 26.035 15.738 5.722 -99.200 -91.000 TRP 92 1.040 12.695 12.675 30.711 -99.200 -91.000 TRP6 92 1.020 14.749 13.059 29.606 -99.200 -91.000 TRP 95 1.040 7.316 14.715 22.179 -99.200 -91.000 TRP6 95 1.020 9.344 13.676 21.590 -99.200 -91.000 HIS 100 0.900 21.342 21.645 11.699 -99.200 -91.000 HIS 109 0.900 24.055 12.942 0.700 -99.200 -91.000 PHE 111 1.000 21.063 12.457 4.801 -99.200 -91.000 TRP 120 1.040 19.667 14.848 22.858 -99.200 -91.000 TRP6 120 1.020 19.358 13.992 20.685 -99.200 -91.000 TRP 124 1.040 8.543 13.648 13.607 -99.200 -91.000 TRP6 124 1.020 8.963 15.790 12.689 -99.200 -91.000 HIS 131 0.900 13.852 25.556 -4.352 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uyyB1 MET 1 HA -0.00 -0.09 0.23 -0.75 4.52 3.90 1uyyB1 MET 1 HB2 0.03 -0.00 0.02 -0.04 2.15 2.16 1uyyB1 MET 1 HB3 0.01 -0.05 0.03 -0.04 2.03 1.98 1uyyB1 MET 1 HG2 0.02 -0.05 -0.15 -0.04 2.63 2.41 1uyyB1 MET 1 HG3 0.01 0.14 -0.60 -0.04 2.56 2.07 1uyyB1 MET 1 HE3 0.03 -0.00 -0.04 -0.04 2.10 2.05 1uyyB1 VAL 2 H -0.01 0.09 0.10 -0.55 8.24 7.86 1uyyB1 VAL 2 HA -0.02 0.12 0.58 -0.75 4.13 4.05 1uyyB1 VAL 2 HB -0.04 -0.01 0.09 -0.04 2.12 2.12 1uyyB1 VAL 2 HG13 -0.06 0.01 -0.22 -0.04 0.97 0.65 1uyyB1 VAL 2 HG23 -0.05 0.00 -0.02 -0.04 0.95 0.83 1uyyB1 ILE 3 H 0.00 0.61 0.45 -0.55 8.25 8.76 1uyyB1 ILE 3 HA 0.02 0.12 0.80 -0.75 4.18 4.37 1uyyB1 ILE 3 HB -0.00 -0.01 0.02 -0.04 1.89 1.85 1uyyB1 ILE 3 HG12 0.10 -0.01 -0.08 -0.04 1.49 1.46 1uyyB1 ILE 3 HG13 0.14 -0.03 -0.14 -0.04 1.21 1.13 1uyyB1 ILE 3 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.77 1uyyB1 ILE 3 HD13 0.10 0.01 -0.02 -0.04 0.88 0.93 1uyyB1 ALA 4 H -0.03 0.34 0.29 -0.55 8.40 8.45 1uyyB1 ALA 4 HA -0.02 0.12 0.54 -0.75 4.34 4.22 1uyyB1 ALA 4 HB3 0.03 0.03 -0.07 -0.04 1.41 1.36 1uyyB1 THR 5 H -0.05 0.26 0.17 -0.55 8.28 8.10 1uyyB1 THR 5 HA -0.10 0.23 0.96 -0.75 4.39 4.73 1uyyB1 THR 5 HB -0.14 -0.00 0.12 -0.04 4.32 4.26 1uyyB1 THR 5 HG23 -0.37 -0.00 -0.06 -0.04 1.22 0.74 1uyyB1 ILE 6 H -0.01 0.74 0.25 -0.55 8.25 8.68 1uyyB1 ILE 6 HA -0.02 0.17 0.92 -0.75 4.18 4.50 1uyyB1 ILE 6 HB -0.15 -0.08 0.03 -0.04 1.89 1.64 1uyyB1 ILE 6 HG12 0.00 0.12 -0.13 -0.04 1.49 1.44 1uyyB1 ILE 6 HG13 -0.03 -0.13 -0.62 -0.04 1.21 0.39 1uyyB1 ILE 6 HG23 -0.40 0.02 -0.22 -0.04 0.93 0.30 1uyyB1 ILE 6 HD13 0.01 -0.00 -0.14 -0.04 0.88 0.71 1uyyB1 GLN 7 H 0.03 0.19 0.12 -0.55 8.47 8.27 1uyyB1 GLN 7 HA 0.19 0.13 0.81 -0.75 4.36 4.74 1uyyB1 GLN 7 HB2 0.06 -0.01 0.16 -0.04 2.15 2.32 1uyyB1 GLN 7 HB3 0.08 0.01 0.12 -0.04 2.02 2.19 1uyyB1 GLN 7 HG2 -0.01 -0.02 0.03 -0.04 2.40 2.36 1uyyB1 GLN 7 HG3 0.01 0.03 0.05 -0.04 2.39 2.44 1uyyB1 GLN 7 HE21 -0.23 0.02 -0.07 -0.04 6.97 6.65 1uyyB1 GLN 7 HE22 -0.17 -0.02 -0.08 -0.04 7.69 7.39 1uyyB1 ALA 8 H 0.19 0.67 0.23 -0.55 8.40 8.95 1uyyB1 ALA 8 HA 0.31 0.05 0.04 -0.75 4.34 4.00 1uyyB1 ALA 8 HB3 0.24 0.00 -0.19 -0.04 1.41 1.43 1uyyB1 GLU 9 H 0.14 0.13 -0.29 -0.55 8.60 8.03 1uyyB1 GLU 9 HA 0.09 0.09 0.41 -0.75 4.29 4.12 1uyyB1 GLU 9 HB2 -0.00 0.01 0.03 -0.04 2.09 2.08 1uyyB1 GLU 9 HB3 0.07 -0.01 -0.11 -0.04 1.99 1.90 1uyyB1 GLU 9 HG2 0.01 0.07 -0.29 -0.04 2.34 2.09 1uyyB1 GLU 9 HG3 0.01 -0.01 -0.08 -0.04 2.34 2.22 1uyyB1 ASP 10 H 0.14 0.47 -0.50 -0.55 8.40 7.96 1uyyB1 ASP 10 HA -0.07 0.15 0.54 -0.75 4.63 4.49 1uyyB1 ASP 10 HB2 0.12 0.10 0.14 -0.04 2.71 3.03 1uyyB1 ASP 10 HB3 0.09 -0.00 0.17 -0.04 2.70 2.92 1uyyB1 HIS 11 H -0.59 0.24 -0.67 -0.55 8.41 6.84 1uyyB1 HIS 11 HA -0.16 0.06 0.66 -0.75 4.63 4.44 1uyyB1 HIS 11 HB2 -0.20 0.12 0.16 -0.04 3.26 3.30 1uyyB1 HIS 11 HB3 -0.40 -0.04 0.03 -0.04 3.20 2.74 1uyyB1 HIS 11 HD2 0.08 0.25 0.06 -0.04 6.97 7.31 1uyyB1 HIS 11 HE1 -0.04 -0.04 -0.07 -0.04 7.75 7.57 1uyyB1 SER 12 H 0.06 0.21 0.35 -0.55 8.46 8.53 1uyyB1 SER 12 HA 0.08 0.19 0.74 -0.75 4.49 4.74 1uyyB1 SER 12 HB2 0.07 0.06 0.05 -0.04 3.95 4.09 1uyyB1 SER 12 HB3 0.08 0.03 0.09 -0.04 3.93 4.09 1uyyB1 GLN 13 H 0.10 0.29 0.19 -0.55 8.47 8.50 1uyyB1 GLN 13 HA 0.05 0.20 0.50 -0.75 4.36 4.36 1uyyB1 GLN 13 HB2 0.32 -0.14 -0.01 -0.04 2.15 2.29 1uyyB1 GLN 13 HB3 0.30 0.05 0.05 -0.04 2.02 2.38 1uyyB1 GLN 13 HG2 0.17 -0.00 -0.02 -0.04 2.40 2.50 1uyyB1 GLN 13 HG3 0.10 0.19 0.12 -0.04 2.39 2.76 1uyyB1 GLN 13 HE21 0.06 -0.06 -0.12 -0.04 6.97 6.81 1uyyB1 GLN 13 HE22 0.07 0.08 -0.06 -0.04 7.69 7.74 1uyyB1 GLN 14 H -0.30 0.36 0.22 -0.55 8.47 8.21 1uyyB1 GLN 14 HA -0.81 0.07 0.47 -0.75 4.36 3.34 1uyyB1 GLN 14 HB2 -0.60 0.12 0.28 -0.04 2.15 1.90 1uyyB1 GLN 14 HB3 -0.93 0.05 -0.01 -0.04 2.02 1.09 1uyyB1 GLN 14 HG2 -0.73 0.04 -0.11 -0.04 2.40 1.56 1uyyB1 GLN 14 HG3 -0.40 -0.05 -0.08 -0.04 2.39 1.83 1uyyB1 GLN 14 HE21 -0.24 -0.10 -0.06 -0.04 6.97 6.52 1uyyB1 GLN 14 HE22 -0.23 0.03 -0.09 -0.04 7.69 7.35 1uyyB1 SER 15 H -1.10 0.62 0.36 -0.55 8.46 7.79 1uyyB1 SER 15 HA -0.54 0.11 0.70 -0.75 4.49 4.00 1uyyB1 SER 15 HB2 -1.20 0.04 -0.06 -0.04 3.95 2.69 1uyyB1 SER 15 HB3 -1.31 -0.02 0.18 -0.04 3.93 2.74 1uyyB1 GLY 16 H -0.27 0.19 0.14 -0.55 8.43 7.95 1uyyB1 GLY 16 HA2 -0.15 0.03 0.36 -0.51 4.01 3.74 1uyyB1 GLY 16 HA3 -0.17 0.08 0.40 -0.51 4.01 3.81 1uyyB1 THR 17 H -0.24 -0.00 -0.21 -0.55 8.28 7.28 1uyyB1 THR 17 HA -0.10 0.44 0.92 -0.75 4.39 4.89 1uyyB1 THR 17 HB -0.11 0.11 0.06 -0.04 4.32 4.34 1uyyB1 THR 17 HG23 -0.19 0.01 -0.15 -0.04 1.22 0.85 1uyyB1 GLN 18 H -0.02 0.57 0.21 -0.55 8.47 8.68 1uyyB1 GLN 18 HA -0.05 0.16 0.94 -0.75 4.36 4.65 1uyyB1 GLN 18 HB2 -0.16 0.03 -0.09 -0.04 2.15 1.89 1uyyB1 GLN 18 HB3 0.11 -0.12 -0.10 -0.04 2.02 1.87 1uyyB1 GLN 18 HG2 0.00 0.07 -0.30 -0.04 2.40 2.13 1uyyB1 GLN 18 HG3 -0.06 -0.02 0.09 -0.04 2.39 2.36 1uyyB1 GLN 18 HE21 -0.15 -0.03 -0.01 -0.04 6.97 6.74 1uyyB1 GLN 18 HE22 -0.04 0.04 -0.03 -0.04 7.69 7.62 1uyyB1 GLN 19 H 0.01 0.16 0.16 -0.55 8.47 8.25 1uyyB1 GLN 19 HA 0.06 0.21 0.84 -0.75 4.36 4.72 1uyyB1 GLN 19 HB2 0.07 0.02 0.09 -0.04 2.15 2.28 1uyyB1 GLN 19 HB3 0.03 -0.02 0.11 -0.04 2.02 2.10 1uyyB1 GLN 19 HG2 0.04 0.02 -0.11 -0.04 2.40 2.31 1uyyB1 GLN 19 HG3 0.05 -0.01 0.01 -0.04 2.39 2.40 1uyyB1 GLN 19 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.92 1uyyB1 GLN 19 HE22 0.00 0.05 0.01 -0.04 7.69 7.71 1uyyB1 GLU 20 H 0.06 0.64 0.35 -0.55 8.60 9.11 1uyyB1 GLU 20 HA 0.04 0.11 0.62 -0.75 4.29 4.30 1uyyB1 GLU 20 HB2 0.05 -0.01 0.08 -0.04 2.09 2.17 1uyyB1 GLU 20 HB3 0.06 0.04 -0.20 -0.04 1.99 1.84 1uyyB1 GLU 20 HG2 0.07 0.09 -0.17 -0.04 2.34 2.29 1uyyB1 GLU 20 HG3 0.10 0.05 -0.30 -0.04 2.34 2.15 1uyyB1 THR 21 H 0.05 0.11 0.14 -0.55 8.28 8.03 1uyyB1 THR 21 HA 0.04 0.23 0.71 -0.75 4.39 4.62 1uyyB1 THR 21 HB 0.05 -0.06 0.11 -0.04 4.32 4.38 1uyyB1 THR 21 HG23 0.04 0.03 -0.05 -0.04 1.22 1.20 1uyyB1 THR 22 H 0.04 0.53 0.12 -0.55 8.28 8.43 1uyyB1 THR 22 HA 0.19 0.15 0.84 -0.75 4.39 4.82 1uyyB1 THR 22 HB 0.04 -0.00 -0.28 -0.04 4.32 4.04 1uyyB1 THR 22 HG23 -0.11 0.02 -0.59 -0.04 1.22 0.50 1uyyB1 THR 23 H 0.24 0.14 0.05 -0.55 8.28 8.16 1uyyB1 THR 23 HA 0.06 0.21 0.80 -0.75 4.39 4.70 1uyyB1 THR 23 HB 0.10 0.02 0.14 -0.04 4.32 4.54 1uyyB1 THR 23 HG23 0.09 0.00 -0.11 -0.04 1.22 1.17 1uyyB1 ASP 24 H -0.09 -0.04 -0.21 -0.55 8.40 7.51 1uyyB1 ASP 24 HA -0.01 0.07 0.47 -0.75 4.63 4.41 1uyyB1 ASP 24 HB2 -1.62 -0.06 -0.03 -0.04 2.71 0.97 1uyyB1 ASP 24 HB3 -0.54 0.12 -0.16 -0.04 2.70 2.07 1uyyB1 THR 25 H -0.00 0.08 0.10 -0.55 8.28 7.91 1uyyB1 THR 25 HA 0.01 0.02 0.43 -0.75 4.39 4.10 1uyyB1 THR 25 HB 0.05 0.00 0.06 -0.04 4.32 4.40 1uyyB1 THR 25 HG23 0.02 0.01 -0.04 -0.04 1.22 1.18 1uyyB1 GLY 26 H 0.00 0.11 0.14 -0.55 8.43 8.13 1uyyB1 GLY 26 HA2 -0.01 -0.04 0.31 -0.51 4.01 3.76 1uyyB1 GLY 26 HA3 -0.02 0.15 0.61 -0.51 4.01 4.25 1uyyB1 GLY 27 H -0.02 0.44 -0.29 -0.55 8.43 8.01 1uyyB1 GLY 27 HA2 -0.01 0.17 0.18 -0.51 4.01 3.85 1uyyB1 GLY 27 HA3 -0.00 -0.07 0.41 -0.51 4.01 3.84 1uyyB1 GLY 28 H 0.00 0.09 0.21 -0.55 8.43 8.18 1uyyB1 GLY 28 HA2 0.01 -0.00 0.35 -0.51 4.01 3.85 1uyyB1 GLY 28 HA3 0.00 0.14 0.72 -0.51 4.01 4.36 1uyyB1 LYS 29 H 0.02 0.23 0.23 -0.55 8.42 8.34 1uyyB1 LYS 29 HA 0.04 0.17 1.09 -0.75 4.32 4.86 1uyyB1 LYS 29 HB2 0.04 -0.07 0.03 -0.04 1.87 1.82 1uyyB1 LYS 29 HB3 0.04 0.08 0.08 -0.04 1.79 1.95 1uyyB1 LYS 29 HG2 0.02 -0.12 -0.28 -0.04 1.46 1.04 1uyyB1 LYS 29 HG3 0.02 0.02 -0.10 -0.04 1.46 1.35 1uyyB1 LYS 29 HD2 0.03 -0.03 -0.31 -0.04 1.69 1.34 1uyyB1 LYS 29 HD3 0.03 0.13 -0.23 -0.04 1.68 1.57 1uyyB1 LYS 29 HE2 0.01 -0.02 -0.12 -0.04 2.99 2.83 1uyyB1 LYS 29 HE3 0.01 0.01 -0.11 -0.04 2.99 2.86 1uyyB1 ASN 30 H 0.08 0.63 0.26 -0.55 8.53 8.95 1uyyB1 ASN 30 HA 0.09 0.20 0.68 -0.75 4.76 4.97 1uyyB1 ASN 30 HB2 0.31 0.04 -0.15 -0.04 2.88 3.04 1uyyB1 ASN 30 HB3 0.03 -0.05 -0.10 -0.04 2.79 2.63 1uyyB1 ASN 30 HD21 0.18 -0.07 -0.30 -0.04 7.03 6.81 1uyyB1 ASN 30 HD22 0.23 0.27 -0.50 -0.04 7.74 7.70 1uyyB1 VAL 31 H 0.16 0.68 0.32 -0.55 8.24 8.85 1uyyB1 VAL 31 HA 0.08 0.23 0.87 -0.75 4.13 4.55 1uyyB1 VAL 31 HB 0.11 -0.04 0.13 -0.04 2.12 2.27 1uyyB1 VAL 31 HG13 -0.04 -0.00 -0.16 -0.04 0.97 0.73 1uyyB1 VAL 31 HG23 0.20 0.00 -0.24 -0.04 0.95 0.88 1uyyB1 GLY 32 H 0.01 0.71 0.33 -0.55 8.43 8.93 1uyyB1 GLY 32 HA2 -0.16 0.16 0.84 -0.51 4.01 4.34 1uyyB1 GLY 32 HA3 -0.11 0.01 0.29 -0.51 4.01 3.70 1uyyB1 TYR 33 H -0.54 0.12 0.14 -0.55 8.29 7.46 1uyyB1 TYR 33 HA -0.26 0.01 0.35 -0.75 4.56 3.90 1uyyB1 TYR 33 HB2 -0.17 0.02 -0.01 -0.04 3.06 2.87 1uyyB1 TYR 33 HB3 -0.16 0.08 0.23 -0.04 2.98 3.10 1uyyB1 TYR 33 HD2 -0.17 -0.01 -0.08 -0.04 7.15 6.85 1uyyB1 TYR 33 HE2 -0.16 0.02 -0.02 -0.04 6.85 6.64 1uyyB1 ILE 34 H -0.31 0.08 -0.05 -0.55 8.25 7.42 1uyyB1 ILE 34 HA -0.22 0.19 0.66 -0.75 4.18 4.06 1uyyB1 ILE 34 HB -0.85 -0.05 0.12 -0.04 1.89 1.07 1uyyB1 ILE 34 HG12 -0.37 0.05 -0.22 -0.04 1.49 0.92 1uyyB1 ILE 34 HG13 -0.40 -0.12 -0.30 -0.04 1.21 0.34 1uyyB1 ILE 34 HG23 -0.61 -0.00 -0.21 -0.04 0.93 0.07 1uyyB1 ILE 34 HD13 -1.01 0.02 -0.21 -0.04 0.88 -0.36 1uyyB1 ASP 35 H -0.09 0.30 0.18 -0.55 8.40 8.23 1uyyB1 ASP 35 HA -0.00 0.03 0.85 -0.75 4.63 4.75 1uyyB1 ASP 35 HB2 -0.02 0.07 -0.03 -0.04 2.71 2.70 1uyyB1 ASP 35 HB3 0.01 0.02 0.07 -0.04 2.70 2.75 1uyyB1 ALA 36 H 0.06 0.05 0.06 -0.55 8.40 8.02 1uyyB1 ALA 36 HA 0.11 0.08 0.04 -0.75 4.34 3.81 1uyyB1 ALA 36 HB3 0.07 0.02 0.01 -0.04 1.41 1.46 1uyyB1 GLY 37 H 0.12 0.68 0.29 -0.55 8.43 8.97 1uyyB1 GLY 37 HA2 0.13 -0.01 0.37 -0.51 4.01 3.99 1uyyB1 GLY 37 HA3 0.09 0.09 0.66 -0.51 4.01 4.34 1uyyB1 ASP 38 H 0.05 0.47 -0.14 -0.55 8.40 8.23 1uyyB1 ASP 38 HA -0.08 0.11 0.61 -0.75 4.63 4.52 1uyyB1 ASP 38 HB2 -0.05 -0.04 0.17 -0.04 2.71 2.74 1uyyB1 ASP 38 HB3 -0.14 0.05 0.15 -0.04 2.70 2.72 1uyyB1 TRP 39 H -0.39 0.38 0.43 -0.55 7.97 7.84 1uyyB1 TRP 39 HA 0.05 0.15 0.82 -0.75 4.62 4.89 1uyyB1 TRP 39 HB2 0.03 0.02 0.12 -0.04 3.23 3.35 1uyyB1 TRP 39 HB3 0.04 0.07 -0.09 -0.04 3.23 3.21 1uyyB1 TRP 39 HD1 0.00 0.33 -0.04 -0.04 7.22 7.47 1uyyB1 TRP 39 HE1 -0.01 0.02 -0.04 -0.04 10.20 10.13 1uyyB1 TRP 39 HE3 -0.04 0.02 -0.57 -0.04 7.59 6.96 1uyyB1 TRP 39 HZ2 -0.02 0.04 -0.10 -0.04 7.44 7.31 1uyyB1 TRP 39 HZ3 -0.06 -0.05 -0.37 -0.04 7.13 6.61 1uyyB1 TRP 39 HH2 -0.03 0.02 -0.13 -0.04 7.19 7.01 1uyyB1 LEU 40 H 0.41 0.67 0.39 -0.55 8.37 9.29 1uyyB1 LEU 40 HA -0.06 0.16 0.99 -0.75 4.35 4.69 1uyyB1 LEU 40 HB2 0.31 -0.08 0.09 -0.04 1.64 1.92 1uyyB1 LEU 40 HB3 -0.00 0.10 0.00 -0.04 1.64 1.70 1uyyB1 LEU 40 HG 0.06 -0.09 -0.45 -0.04 1.64 1.12 1uyyB1 LEU 40 HD13 0.29 -0.00 -0.13 -0.04 0.93 1.04 1uyyB1 LEU 40 HD23 -0.06 0.04 -0.02 -0.04 0.89 0.80 1uyyB1 SER 41 H 0.01 0.78 0.39 -0.55 8.46 9.10 1uyyB1 SER 41 HA 0.09 0.20 1.16 -0.75 4.49 5.18 1uyyB1 SER 41 HB2 0.21 0.02 -0.04 -0.04 3.95 4.10 1uyyB1 SER 41 HB3 0.24 -0.00 0.14 -0.04 3.93 4.27 1uyyB1 TYR 42 H 0.21 0.78 0.29 -0.55 8.29 9.01 1uyyB1 TYR 42 HA 0.17 0.08 0.87 -0.75 4.56 4.92 1uyyB1 TYR 42 HB2 0.26 0.01 0.08 -0.04 3.06 3.38 1uyyB1 TYR 42 HB3 0.19 0.09 0.16 -0.04 2.98 3.37 1uyyB1 TYR 42 HD2 0.24 0.13 -0.26 -0.04 7.15 7.22 1uyyB1 TYR 42 HE2 0.24 0.02 -0.35 -0.04 6.85 6.72 1uyyB1 ALA 43 H 0.10 0.07 -0.16 -0.55 8.40 7.86 1uyyB1 ALA 43 HA 0.07 0.05 0.28 -0.75 4.34 3.98 1uyyB1 ALA 43 HB3 0.04 0.01 0.02 -0.04 1.41 1.44 1uyyB1 GLY 44 H 0.10 -0.03 -0.28 -0.55 8.43 7.67 1uyyB1 GLY 44 HA2 0.05 0.08 0.39 -0.51 4.01 4.01 1uyyB1 GLY 44 HA3 0.07 0.01 0.26 -0.51 4.01 3.83 1uyyB1 THR 45 H 0.13 0.28 -0.48 -0.55 8.28 7.67 1uyyB1 THR 45 HA 0.06 0.18 0.84 -0.75 4.39 4.72 1uyyB1 THR 45 HB 0.09 0.02 0.11 -0.04 4.32 4.50 1uyyB1 THR 45 HG23 0.09 -0.02 -0.12 -0.04 1.22 1.12 1uyyB1 PRO 46 HA 0.01 0.18 0.65 -0.51 4.44 4.76 1uyyB1 PRO 46 HB2 -0.00 -0.05 -0.03 -0.04 2.28 2.15 1uyyB1 PRO 46 HB3 -0.04 -0.02 -0.01 -0.04 2.02 1.92 1uyyB1 PRO 46 HG2 0.00 -0.03 0.03 -0.04 2.03 1.99 1uyyB1 PRO 46 HG3 0.00 0.11 0.05 -0.04 2.03 2.15 1uyyB1 PRO 46 HD2 0.03 0.06 0.10 -0.04 3.68 3.82 1uyyB1 PRO 46 HD3 0.04 0.19 -0.41 -0.04 3.65 3.42 1uyyB1 VAL 47 H -0.02 0.55 0.41 -0.55 8.24 8.63 1uyyB1 VAL 47 HA 0.07 0.15 0.86 -0.75 4.13 4.46 1uyyB1 VAL 47 HB 0.26 -0.08 0.09 -0.04 2.12 2.34 1uyyB1 VAL 47 HG13 0.17 0.00 -0.23 -0.04 0.97 0.87 1uyyB1 VAL 47 HG23 0.19 0.05 -0.08 -0.04 0.95 1.06 1uyyB1 ASN 48 H 0.04 0.18 0.14 -0.55 8.53 8.34 1uyyB1 ASN 48 HA 0.04 0.19 0.73 -0.75 4.76 4.96 1uyyB1 ASN 48 HB2 0.02 -0.02 -0.02 -0.04 2.88 2.82 1uyyB1 ASN 48 HB3 0.03 0.01 0.07 -0.04 2.79 2.86 1uyyB1 ASN 48 HD21 0.02 -0.00 -0.12 -0.04 7.03 6.88 1uyyB1 ASN 48 HD22 0.01 -0.06 -0.21 -0.04 7.74 7.44 1uyyB1 ILE 49 H 0.08 0.71 0.26 -0.55 8.25 8.74 1uyyB1 ILE 49 HA -0.09 0.16 0.78 -0.75 4.18 4.27 1uyyB1 ILE 49 HB 0.05 0.14 0.11 -0.04 1.89 2.15 1uyyB1 ILE 49 HG12 -0.02 0.02 -0.26 -0.04 1.49 1.18 1uyyB1 ILE 49 HG13 -0.45 -0.02 -0.14 -0.04 1.21 0.55 1uyyB1 ILE 49 HG23 -0.29 -0.06 -0.32 -0.04 0.93 0.22 1uyyB1 ILE 49 HD13 -0.45 0.01 -0.14 -0.04 0.88 0.26 1uyyB1 PRO 50 HA 0.05 0.06 0.35 -0.51 4.44 4.38 1uyyB1 PRO 50 HB2 0.08 0.01 -0.04 -0.04 2.28 2.28 1uyyB1 PRO 50 HB3 0.06 0.03 0.04 -0.04 2.02 2.11 1uyyB1 PRO 50 HG2 0.16 0.02 0.03 -0.04 2.03 2.21 1uyyB1 PRO 50 HG3 0.10 0.06 0.03 -0.04 2.03 2.18 1uyyB1 PRO 50 HD2 0.08 0.10 0.16 -0.04 3.68 3.98 1uyyB1 PRO 50 HD3 0.04 0.26 0.12 -0.04 3.65 4.04 1uyyB1 SER 51 H 0.17 0.27 -0.16 -0.55 8.46 8.20 1uyyB1 SER 51 HA 0.08 0.06 0.58 -0.75 4.49 4.46 1uyyB1 SER 51 HB2 0.07 0.03 0.06 -0.04 3.95 4.07 1uyyB1 SER 51 HB3 0.08 0.07 -0.13 -0.04 3.93 3.91 1uyyB1 SER 52 H 0.08 0.08 0.15 -0.55 8.46 8.22 1uyyB1 SER 52 HA 0.13 0.32 0.62 -0.75 4.49 4.81 1uyyB1 SER 52 HB2 0.06 -0.00 0.16 -0.04 3.95 4.12 1uyyB1 SER 52 HB3 0.07 0.04 0.08 -0.04 3.93 4.08 1uyyB1 GLY 53 H 0.17 0.55 0.37 -0.55 8.43 8.98 1uyyB1 GLY 53 HA2 0.04 -0.03 0.28 -0.51 4.01 3.78 1uyyB1 GLY 53 HA3 -0.00 0.16 0.82 -0.51 4.01 4.48 1uyyB1 SER 54 H -0.11 0.16 0.19 -0.55 8.46 8.16 1uyyB1 SER 54 HA -0.01 0.24 0.57 -0.75 4.49 4.54 1uyyB1 SER 54 HB2 -0.05 -0.01 0.09 -0.04 3.95 3.94 1uyyB1 SER 54 HB3 -0.13 -0.07 0.13 -0.04 3.93 3.83 1uyyB1 TYR 55 H 0.07 0.70 0.48 -0.55 8.29 8.98 1uyyB1 TYR 55 HA -0.08 0.13 0.89 -0.75 4.56 4.74 1uyyB1 TYR 55 HB2 -0.08 -0.02 0.02 -0.04 3.06 2.93 1uyyB1 TYR 55 HB3 -0.10 0.02 -0.01 -0.04 2.98 2.85 1uyyB1 TYR 55 HD2 -0.07 0.07 -0.25 -0.04 7.15 6.86 1uyyB1 TYR 55 HE2 -0.04 0.05 -0.10 -0.04 6.85 6.72 1uyyB1 LEU 56 H -0.01 0.67 0.23 -0.55 8.37 8.71 1uyyB1 LEU 56 HA -0.05 0.20 0.94 -0.75 4.35 4.68 1uyyB1 LEU 56 HB2 -0.04 -0.03 -0.04 -0.04 1.64 1.49 1uyyB1 LEU 56 HB3 -0.03 0.01 0.09 -0.04 1.64 1.67 1uyyB1 LEU 56 HG -0.01 0.02 -0.28 -0.04 1.64 1.33 1uyyB1 LEU 56 HD13 0.00 0.02 -0.17 -0.04 0.93 0.73 1uyyB1 LEU 56 HD23 -0.00 -0.01 -0.11 -0.04 0.89 0.73 1uyyB1 ILE 57 H -0.10 0.69 0.37 -0.55 8.25 8.66 1uyyB1 ILE 57 HA -0.27 0.28 1.11 -0.75 4.18 4.55 1uyyB1 ILE 57 HB -0.13 -0.06 0.04 -0.04 1.89 1.69 1uyyB1 ILE 57 HG12 -0.26 0.07 -0.12 -0.04 1.49 1.14 1uyyB1 ILE 57 HG13 -0.44 -0.03 -0.15 -0.04 1.21 0.55 1uyyB1 ILE 57 HG23 -1.10 -0.00 -0.13 -0.04 0.93 -0.34 1uyyB1 ILE 57 HD13 -0.23 0.01 -0.31 -0.04 0.88 0.31 1uyyB1 GLU 58 H -0.24 0.71 0.41 -0.55 8.60 8.94 1uyyB1 GLU 58 HA -0.05 0.33 1.10 -0.75 4.29 4.91 1uyyB1 GLU 58 HB2 0.11 -0.08 0.11 -0.04 2.09 2.19 1uyyB1 GLU 58 HB3 0.09 -0.00 -0.02 -0.04 1.99 2.02 1uyyB1 GLU 58 HG2 0.04 0.03 -0.14 -0.04 2.34 2.23 1uyyB1 GLU 58 HG3 -0.00 -0.01 -0.27 -0.04 2.34 2.01 1uyyB1 TYR 59 H 0.05 0.67 0.35 -0.55 8.29 8.81 1uyyB1 TYR 59 HA -0.12 0.21 1.02 -0.75 4.56 4.92 1uyyB1 TYR 59 HB2 -0.14 -0.04 0.01 -0.04 3.06 2.84 1uyyB1 TYR 59 HB3 -0.07 0.01 -0.05 -0.04 2.98 2.83 1uyyB1 TYR 59 HD2 -0.06 0.03 -0.19 -0.04 7.15 6.88 1uyyB1 TYR 59 HE2 -0.06 0.01 -0.22 -0.04 6.85 6.54 1uyyB1 ARG 60 H -0.50 0.59 0.32 -0.55 8.46 8.33 1uyyB1 ARG 60 HA -0.35 0.26 0.92 -0.75 4.34 4.41 1uyyB1 ARG 60 HB2 -2.86 0.04 0.03 -0.04 1.90 -0.93 1uyyB1 ARG 60 HB3 -1.43 -0.27 0.31 -0.04 1.80 0.37 1uyyB1 ARG 60 HG2 -0.85 0.02 -0.05 -0.04 1.67 0.75 1uyyB1 ARG 60 HG3 -0.36 -0.02 -0.15 -0.04 1.67 1.10 1uyyB1 ARG 60 HD2 -0.12 0.17 -0.23 -0.04 3.22 3.01 1uyyB1 ARG 60 HD3 -0.32 -0.00 -0.13 -0.04 3.22 2.73 1uyyB1 VAL 61 H 0.11 0.75 0.45 -0.55 8.24 9.01 1uyyB1 VAL 61 HA 0.41 0.26 1.08 -0.75 4.13 5.12 1uyyB1 VAL 61 HB 0.08 0.02 0.01 -0.04 2.12 2.19 1uyyB1 VAL 61 HG13 0.05 -0.02 -0.30 -0.04 0.97 0.66 1uyyB1 VAL 61 HG23 -0.05 0.02 -0.07 -0.04 0.95 0.81 1uyyB1 ALA 62 H -0.07 0.45 0.34 -0.55 8.40 8.57 1uyyB1 ALA 62 HA -0.39 0.27 0.76 -0.75 4.34 4.22 1uyyB1 ALA 62 HB3 -1.38 -0.01 -0.17 -0.04 1.41 -0.19 1uyyB1 SER 63 H -0.29 0.27 0.18 -0.55 8.46 8.07 1uyyB1 SER 63 HA -0.28 0.10 0.77 -0.75 4.49 4.33 1uyyB1 SER 63 HB2 0.01 0.09 -0.19 -0.04 3.95 3.82 1uyyB1 SER 63 HB3 -0.15 0.11 0.13 -0.04 3.93 3.98 1uyyB1 GLN 64 H -1.64 0.23 0.07 -0.55 8.47 6.59 1uyyB1 GLN 64 HA -0.61 0.00 0.34 -0.75 4.36 3.33 1uyyB1 GLN 64 HB2 -2.01 -0.09 0.06 -0.04 2.15 0.06 1uyyB1 GLN 64 HB3 -1.33 0.04 0.14 -0.04 2.02 0.83 1uyyB1 GLN 64 HG2 -0.35 0.03 -0.02 -0.04 2.40 2.02 1uyyB1 GLN 64 HG3 -0.35 0.07 -0.22 -0.04 2.39 1.84 1uyyB1 GLN 64 HE21 -0.13 0.05 0.05 -0.04 6.97 6.90 1uyyB1 GLN 64 HE22 -0.14 0.00 0.02 -0.04 7.69 7.54 1uyyB1 ASN 65 H -0.43 0.13 0.04 -0.55 8.53 7.73 1uyyB1 ASN 65 HA -0.18 0.22 0.78 -0.75 4.76 4.83 1uyyB1 ASN 65 HB2 -0.11 0.07 0.06 -0.04 2.88 2.86 1uyyB1 ASN 65 HB3 -0.08 0.04 0.09 -0.04 2.79 2.80 1uyyB1 ASN 65 HD21 -0.05 0.01 -0.03 -0.04 7.03 6.91 1uyyB1 ASN 65 HD22 -0.04 0.03 0.01 -0.04 7.74 7.70 1uyyB1 GLY 66 H -0.18 -0.06 -0.11 -0.55 8.43 7.54 1uyyB1 GLY 66 HA2 -0.08 0.13 0.08 -0.51 4.01 3.63 1uyyB1 GLY 66 HA3 -0.08 0.05 0.54 -0.51 4.01 4.01 1uyyB1 GLY 67 H -0.05 0.16 0.15 -0.55 8.43 8.14 1uyyB1 GLY 67 HA2 -0.02 -0.01 0.32 -0.51 4.01 3.78 1uyyB1 GLY 67 HA3 0.00 0.12 0.47 -0.51 4.01 4.10 1uyyB1 GLY 68 H -0.01 0.06 -0.28 -0.55 8.43 7.65 1uyyB1 GLY 68 HA2 0.15 0.12 0.25 -0.51 4.01 4.03 1uyyB1 GLY 68 HA3 0.07 -0.01 0.10 -0.51 4.01 3.65 1uyyB1 SER 69 H 0.04 0.45 0.32 -0.55 8.46 8.73 1uyyB1 SER 69 HA -0.37 0.17 0.59 -0.75 4.49 4.13 1uyyB1 SER 69 HB2 -0.11 0.03 0.06 -0.04 3.95 3.89 1uyyB1 SER 69 HB3 -0.11 0.10 -0.02 -0.04 3.93 3.86 1uyyB1 LEU 70 H -0.29 0.55 0.34 -0.55 8.37 8.42 1uyyB1 LEU 70 HA 0.08 0.10 1.02 -0.75 4.35 4.80 1uyyB1 LEU 70 HB2 0.13 0.06 -0.04 -0.04 1.64 1.75 1uyyB1 LEU 70 HB3 -0.24 -0.02 -0.21 -0.04 1.64 1.14 1uyyB1 LEU 70 HG -0.58 0.01 -0.07 -0.04 1.64 0.96 1uyyB1 LEU 70 HD13 -0.21 0.00 -0.49 -0.04 0.93 0.19 1uyyB1 LEU 70 HD23 -0.74 -0.00 -0.22 -0.04 0.89 -0.11 1uyyB1 THR 71 H 0.13 0.72 0.37 -0.55 8.28 8.94 1uyyB1 THR 71 HA 0.10 0.25 1.05 -0.75 4.39 5.04 1uyyB1 THR 71 HB 0.10 -0.05 0.17 -0.04 4.32 4.50 1uyyB1 THR 71 HG23 0.06 0.01 -0.13 -0.04 1.22 1.12 1uyyB1 PHE 72 H 0.33 0.67 0.31 -0.55 8.34 9.09 1uyyB1 PHE 72 HA 0.22 0.22 0.90 -0.75 4.62 5.20 1uyyB1 PHE 72 HB2 0.36 -0.02 -0.05 -0.04 3.15 3.40 1uyyB1 PHE 72 HB3 0.30 -0.04 0.09 -0.04 3.06 3.37 1uyyB1 PHE 72 HD2 0.21 -0.01 -0.09 -0.04 7.28 7.35 1uyyB1 PHE 72 HE2 -0.22 -0.01 -0.14 -0.04 7.38 6.97 1uyyB1 PHE 72 HZ -1.45 -0.01 -0.13 -0.04 7.32 5.70 1uyyB1 GLU 73 H -0.20 0.62 0.35 -0.55 8.60 8.82 1uyyB1 GLU 73 HA -0.67 0.05 0.85 -0.75 4.29 3.77 1uyyB1 GLU 73 HB2 -0.17 0.05 -0.18 -0.04 2.09 1.74 1uyyB1 GLU 73 HB3 -0.10 -0.04 -0.36 -0.04 1.99 1.45 1uyyB1 GLU 73 HG2 0.04 0.08 -0.33 -0.04 2.34 2.09 1uyyB1 GLU 73 HG3 -0.04 0.09 -0.44 -0.04 2.34 1.91 1uyyB1 GLU 74 H -0.23 0.42 -0.00 -0.55 8.60 8.23 1uyyB1 GLU 74 HA 0.05 0.16 0.91 -0.75 4.29 4.65 1uyyB1 GLU 74 HB2 -0.05 0.04 -0.23 -0.04 2.09 1.81 1uyyB1 GLU 74 HB3 -0.03 0.07 0.08 -0.04 1.99 2.07 1uyyB1 GLU 74 HG2 0.13 0.05 -0.04 -0.04 2.34 2.43 1uyyB1 GLU 74 HG3 0.06 0.03 0.04 -0.04 2.34 2.42 1uyyB1 ALA 75 H 0.01 0.69 0.07 -0.55 8.40 8.62 1uyyB1 ALA 75 HA -0.05 -0.05 0.32 -0.75 4.34 3.81 1uyyB1 ALA 75 HB3 -0.00 0.01 -0.04 -0.04 1.41 1.33 1uyyB1 GLY 76 H -0.25 0.10 0.07 -0.55 8.43 7.80 1uyyB1 GLY 76 HA2 -0.24 -0.01 0.32 -0.51 4.01 3.58 1uyyB1 GLY 76 HA3 -0.13 0.21 0.72 -0.51 4.01 4.30 1uyyB1 GLY 77 H -0.12 0.53 -0.28 -0.55 8.43 8.01 1uyyB1 GLY 77 HA2 -0.11 -0.04 0.17 -0.51 4.01 3.52 1uyyB1 GLY 77 HA3 -0.11 0.20 0.74 -0.51 4.01 4.32 1uyyB1 ALA 78 H -0.08 0.31 -0.12 -0.55 8.40 7.95 1uyyB1 ALA 78 HA -0.09 -0.05 0.49 -0.75 4.34 3.93 1uyyB1 ALA 78 HB3 -0.04 0.03 -0.12 -0.04 1.41 1.23 1uyyB1 PRO 79 HA -0.05 0.04 0.42 -0.51 4.44 4.34 1uyyB1 PRO 79 HB2 0.04 0.16 -0.11 -0.04 2.28 2.33 1uyyB1 PRO 79 HB3 0.03 0.03 0.10 -0.04 2.02 2.13 1uyyB1 PRO 79 HG2 0.20 0.00 0.04 -0.04 2.03 2.23 1uyyB1 PRO 79 HG3 0.10 0.04 0.07 -0.04 2.03 2.19 1uyyB1 PRO 79 HD2 0.02 0.12 0.45 -0.04 3.68 4.22 1uyyB1 PRO 79 HD3 0.00 0.10 0.11 -0.04 3.65 3.82 1uyyB1 VAL 80 H -0.07 0.14 0.18 -0.55 8.24 7.94 1uyyB1 VAL 80 HA -0.26 0.06 0.77 -0.75 4.13 3.95 1uyyB1 VAL 80 HB -0.02 -0.02 0.13 -0.04 2.12 2.16 1uyyB1 VAL 80 HG13 0.02 0.01 -0.14 -0.04 0.97 0.83 1uyyB1 VAL 80 HG23 -0.04 0.01 0.03 -0.04 0.95 0.90 1uyyB1 HIS 81 H -0.19 0.58 0.47 -0.55 8.41 8.73 1uyyB1 HIS 81 HA 0.07 0.16 0.84 -0.75 4.63 4.95 1uyyB1 HIS 81 HB2 0.23 -0.00 -0.04 -0.04 3.26 3.41 1uyyB1 HIS 81 HB3 0.15 -0.01 -0.00 -0.04 3.20 3.30 1uyyB1 HIS 81 HD2 -0.67 -0.02 -0.27 -0.04 6.97 5.97 1uyyB1 HIS 81 HE1 0.09 -0.03 -0.12 -0.04 7.75 7.65 1uyyB1 GLY 82 H 0.24 0.41 0.34 -0.55 8.43 8.87 1uyyB1 GLY 82 HA2 0.17 0.07 0.47 -0.51 4.01 4.21 1uyyB1 GLY 82 HA3 0.28 0.11 0.38 -0.51 4.01 4.27 1uyyB1 THR 83 H 0.19 0.26 0.26 -0.55 8.28 8.44 1uyyB1 THR 83 HA 0.03 0.27 1.06 -0.75 4.39 5.00 1uyyB1 THR 83 HB -0.02 0.03 0.11 -0.04 4.32 4.39 1uyyB1 THR 83 HG23 0.05 -0.02 -0.12 -0.04 1.22 1.09 1uyyB1 ILE 84 H -0.21 0.47 0.30 -0.55 8.25 8.27 1uyyB1 ILE 84 HA -0.22 0.08 0.69 -0.75 4.18 3.98 1uyyB1 ILE 84 HB -0.87 0.08 -0.32 -0.04 1.89 0.74 1uyyB1 ILE 84 HG12 -0.33 0.18 -0.17 -0.04 1.49 1.12 1uyyB1 ILE 84 HG13 -0.24 -0.02 0.10 -0.04 1.21 1.02 1uyyB1 ILE 84 HG23 -0.77 -0.02 -0.20 -0.04 0.93 -0.10 1uyyB1 ILE 84 HD13 -0.23 -0.02 -0.24 -0.04 0.88 0.34 1uyyB1 ALA 85 H -0.17 0.15 0.15 -0.55 8.40 7.98 1uyyB1 ALA 85 HA -0.22 0.17 0.86 -0.75 4.34 4.41 1uyyB1 ALA 85 HB3 -0.11 0.01 0.04 -0.04 1.41 1.30 1uyyB1 ILE 86 H -0.28 0.70 0.09 -0.55 8.25 8.21 1uyyB1 ILE 86 HA -0.27 0.19 0.73 -0.75 4.18 4.07 1uyyB1 ILE 86 HB -0.53 -0.10 -0.12 -0.04 1.89 1.10 1uyyB1 ILE 86 HG12 -0.76 0.02 -0.26 -0.04 1.49 0.46 1uyyB1 ILE 86 HG13 -0.63 -0.02 -0.65 -0.04 1.21 -0.13 1uyyB1 ILE 86 HG23 -0.21 0.02 -0.23 -0.04 0.93 0.47 1uyyB1 ILE 86 HD13 -1.97 -0.03 -0.36 -0.04 0.88 -1.53 1uyyB1 PRO 87 HA -0.10 -0.01 0.38 -0.51 4.44 4.20 1uyyB1 PRO 87 HB2 -0.08 0.20 -0.01 -0.04 2.28 2.35 1uyyB1 PRO 87 HB3 -0.08 0.00 0.04 -0.04 2.02 1.94 1uyyB1 PRO 87 HG2 -0.09 0.04 -0.12 -0.04 2.03 1.81 1uyyB1 PRO 87 HG3 -0.08 0.05 -0.00 -0.04 2.03 1.96 1uyyB1 PRO 87 HD2 -0.14 0.05 0.10 -0.04 3.68 3.64 1uyyB1 PRO 87 HD3 -0.14 0.27 0.15 -0.04 3.65 3.89 1uyyB1 ALA 88 H -0.09 0.10 0.13 -0.55 8.40 7.99 1uyyB1 ALA 88 HA -0.16 -0.03 0.56 -0.75 4.34 3.96 1uyyB1 ALA 88 HB3 -0.12 0.04 -0.11 -0.04 1.41 1.18 1uyyB1 THR 89 H -0.20 0.50 0.33 -0.55 8.28 8.36 1uyyB1 THR 89 HA -0.11 0.23 0.88 -0.75 4.39 4.63 1uyyB1 THR 89 HB -0.13 0.03 0.06 -0.04 4.32 4.23 1uyyB1 THR 89 HG23 -0.13 0.06 -0.12 -0.04 1.22 0.99 1uyyB1 GLY 90 H -0.20 0.21 0.16 -0.55 8.43 8.05 1uyyB1 GLY 90 HA2 -0.14 0.05 0.37 -0.51 4.01 3.77 1uyyB1 GLY 90 HA3 -0.12 0.20 0.77 -0.51 4.01 4.36 1uyyB1 GLY 91 H -0.27 0.24 -0.13 -0.55 8.43 7.73 1uyyB1 GLY 91 HA2 -0.35 0.09 0.42 -0.51 4.01 3.66 1uyyB1 GLY 91 HA3 -0.17 0.10 0.31 -0.51 4.01 3.74 1uyyB1 TRP 92 H -0.11 0.24 0.09 -0.55 7.97 7.64 1uyyB1 TRP 92 HA -0.25 0.04 0.27 -0.75 4.62 3.93 1uyyB1 TRP 92 HB2 -0.09 0.04 0.03 -0.04 3.23 3.17 1uyyB1 TRP 92 HB3 -0.12 0.06 0.00 -0.04 3.23 3.13 1uyyB1 TRP 92 HD1 -0.08 0.06 0.03 -0.04 7.22 7.19 1uyyB1 TRP 92 HE1 -0.09 0.07 0.01 -0.04 10.20 10.15 1uyyB1 TRP 92 HE3 -0.18 0.07 -0.08 -0.04 7.59 7.35 1uyyB1 TRP 92 HZ2 -0.11 0.07 0.02 -0.04 7.44 7.38 1uyyB1 TRP 92 HZ3 -0.11 0.04 -0.46 -0.04 7.13 6.56 1uyyB1 TRP 92 HH2 -0.10 -0.00 -0.03 -0.04 7.19 7.02 1uyyB1 GLN 93 H -0.03 0.05 -0.38 -0.55 8.47 7.56 1uyyB1 GLN 93 HA -0.23 0.19 0.55 -0.75 4.36 4.12 1uyyB1 GLN 93 HB2 0.14 0.02 -0.02 -0.04 2.15 2.25 1uyyB1 GLN 93 HB3 0.35 -0.05 0.10 -0.04 2.02 2.39 1uyyB1 GLN 93 HG2 0.18 -0.08 -0.45 -0.04 2.40 2.01 1uyyB1 GLN 93 HG3 0.19 0.04 -0.08 -0.04 2.39 2.50 1uyyB1 GLN 93 HE21 0.40 -0.00 -0.07 -0.04 6.97 7.25 1uyyB1 GLN 93 HE22 0.20 -0.03 -0.11 -0.04 7.69 7.70 1uyyB1 THR 94 H -0.36 0.28 -0.38 -0.55 8.28 7.28 1uyyB1 THR 94 HA -0.02 0.15 0.78 -0.75 4.39 4.54 1uyyB1 THR 94 HB -0.19 -0.10 -0.01 -0.04 4.32 3.98 1uyyB1 THR 94 HG23 -0.05 0.04 -0.04 -0.04 1.22 1.14 1uyyB1 TRP 95 H 0.22 0.16 0.04 -0.55 7.97 7.84 1uyyB1 TRP 95 HA -0.01 0.33 0.57 -0.75 4.62 4.75 1uyyB1 TRP 95 HB2 0.01 -0.04 0.01 -0.04 3.23 3.17 1uyyB1 TRP 95 HB3 -0.04 0.02 -0.09 -0.04 3.23 3.08 1uyyB1 TRP 95 HD1 0.04 0.14 -0.22 -0.04 7.22 7.14 1uyyB1 TRP 95 HE1 0.06 -0.09 -0.09 -0.04 10.20 10.04 1uyyB1 TRP 95 HE3 -0.08 0.07 -0.49 -0.04 7.59 7.05 1uyyB1 TRP 95 HZ2 0.07 0.00 -0.09 -0.04 7.44 7.38 1uyyB1 TRP 95 HZ3 0.01 0.10 -0.20 -0.04 7.13 7.00 1uyyB1 TRP 95 HH2 0.06 -0.03 -0.29 -0.04 7.19 6.89 1uyyB1 THR 96 H 0.15 0.64 0.42 -0.55 8.28 8.94 1uyyB1 THR 96 HA 0.08 0.09 0.58 -0.75 4.39 4.39 1uyyB1 THR 96 HB 0.01 0.05 -0.14 -0.04 4.32 4.20 1uyyB1 THR 96 HG23 -0.03 0.01 -0.18 -0.04 1.22 0.98 1uyyB1 THR 97 H 0.03 0.20 0.18 -0.55 8.28 8.14 1uyyB1 THR 97 HA -0.08 0.31 1.10 -0.75 4.39 4.97 1uyyB1 THR 97 HB 0.05 -0.01 0.13 -0.04 4.32 4.45 1uyyB1 THR 97 HG23 0.04 0.01 -0.16 -0.04 1.22 1.08 1uyyB1 ILE 98 H -0.00 0.55 0.39 -0.55 8.25 8.63 1uyyB1 ILE 98 HA 0.00 0.18 0.91 -0.75 4.18 4.52 1uyyB1 ILE 98 HB -0.05 0.02 0.15 -0.04 1.89 1.97 1uyyB1 ILE 98 HG12 -0.03 0.07 0.10 -0.04 1.49 1.59 1uyyB1 ILE 98 HG13 0.05 -0.06 -0.13 -0.04 1.21 1.03 1uyyB1 ILE 98 HG23 -0.06 0.00 -0.10 -0.04 0.93 0.73 1uyyB1 ILE 98 HD13 -0.27 0.00 -0.10 -0.04 0.88 0.47 1uyyB1 GLN 99 H 0.03 0.27 0.25 -0.55 8.47 8.48 1uyyB1 GLN 99 HA 0.16 0.31 0.94 -0.75 4.36 5.01 1uyyB1 GLN 99 HB2 0.05 0.05 -0.02 -0.04 2.15 2.19 1uyyB1 GLN 99 HB3 0.05 -0.00 -0.29 -0.04 2.02 1.73 1uyyB1 GLN 99 HG2 0.03 -0.06 -0.03 -0.04 2.40 2.30 1uyyB1 GLN 99 HG3 0.05 0.00 -0.21 -0.04 2.39 2.18 1uyyB1 GLN 99 HE21 0.03 0.00 -0.10 -0.04 6.97 6.86 1uyyB1 GLN 99 HE22 0.04 -0.01 -0.18 -0.04 7.69 7.50 1uyyB1 HIS 100 H 0.31 0.60 0.38 -0.55 8.41 9.15 1uyyB1 HIS 100 HA 0.02 0.07 0.46 -0.75 4.63 4.42 1uyyB1 HIS 100 HB2 0.03 0.00 0.26 -0.04 3.26 3.51 1uyyB1 HIS 100 HB3 0.02 0.06 0.05 -0.04 3.20 3.29 1uyyB1 HIS 100 HD2 0.16 0.12 0.05 -0.04 6.97 7.26 1uyyB1 HIS 100 HE1 0.17 -0.13 -0.39 -0.04 7.75 7.36 1uyyB1 THR 101 H 0.03 0.16 0.23 -0.55 8.28 8.14 1uyyB1 THR 101 HA -0.10 0.34 1.22 -0.75 4.39 5.10 1uyyB1 THR 101 HB -0.04 0.03 0.05 -0.04 4.32 4.32 1uyyB1 THR 101 HG23 -0.02 -0.01 -0.10 -0.04 1.22 1.05 1uyyB1 VAL 102 H -0.05 0.63 0.40 -0.55 8.24 8.67 1uyyB1 VAL 102 HA 0.00 0.16 0.76 -0.75 4.13 4.29 1uyyB1 VAL 102 HB 0.11 0.15 0.06 -0.04 2.12 2.40 1uyyB1 VAL 102 HG13 -0.11 -0.02 -0.38 -0.04 0.97 0.42 1uyyB1 VAL 102 HG23 0.06 -0.01 -0.23 -0.04 0.95 0.73 1uyyB1 ASN 103 H 0.06 0.20 0.19 -0.55 8.53 8.43 1uyyB1 ASN 103 HA 0.08 0.23 0.83 -0.75 4.76 5.15 1uyyB1 ASN 103 HB2 0.05 -0.03 0.06 -0.04 2.88 2.91 1uyyB1 ASN 103 HB3 0.07 0.02 0.13 -0.04 2.79 2.97 1uyyB1 ASN 103 HD21 0.06 -0.03 -0.05 -0.04 7.03 6.97 1uyyB1 ASN 103 HD22 0.06 -0.05 -0.09 -0.04 7.74 7.61 1uyyB1 LEU 104 H 0.15 0.65 0.31 -0.55 8.37 8.94 1uyyB1 LEU 104 HA -0.10 0.12 0.75 -0.75 4.35 4.37 1uyyB1 LEU 104 HB2 -0.24 0.02 -0.02 -0.04 1.64 1.36 1uyyB1 LEU 104 HB3 -0.41 0.10 -0.07 -0.04 1.64 1.22 1uyyB1 LEU 104 HG -0.07 -0.04 -0.45 -0.04 1.64 1.03 1uyyB1 LEU 104 HD13 -0.35 -0.01 -0.15 -0.04 0.93 0.38 1uyyB1 LEU 104 HD23 -0.55 0.04 -0.07 -0.04 0.89 0.27 1uyyB1 SER 105 H 0.09 0.14 0.06 -0.55 8.46 8.20 1uyyB1 SER 105 HA 0.09 -0.02 0.64 -0.75 4.49 4.45 1uyyB1 SER 105 HB2 0.07 0.05 0.06 -0.04 3.95 4.09 1uyyB1 SER 105 HB3 0.09 -0.04 0.06 -0.04 3.93 4.00 1uyyB1 ALA 106 H 0.08 -0.01 0.08 -0.55 8.40 8.00 1uyyB1 ALA 106 HA 0.07 0.17 0.25 -0.75 4.34 4.08 1uyyB1 ALA 106 HB3 0.05 -0.04 -0.03 -0.04 1.41 1.35 1uyyB1 GLY 107 H 0.05 0.56 0.28 -0.55 8.43 8.77 1uyyB1 GLY 107 HA2 -0.01 -0.02 0.29 -0.51 4.01 3.76 1uyyB1 GLY 107 HA3 -0.04 0.18 0.84 -0.51 4.01 4.47 1uyyB1 SER 108 H -0.10 0.10 0.14 -0.55 8.46 8.06 1uyyB1 SER 108 HA -0.04 0.15 0.50 -0.75 4.49 4.34 1uyyB1 SER 108 HB2 -0.06 -0.04 0.05 -0.04 3.95 3.86 1uyyB1 SER 108 HB3 -0.11 -0.01 0.04 -0.04 3.93 3.81 1uyyB1 HIS 109 H -0.08 0.59 0.35 -0.55 8.41 8.72 1uyyB1 HIS 109 HA -0.27 0.13 0.84 -0.75 4.63 4.57 1uyyB1 HIS 109 HB2 -0.61 0.11 0.07 -0.04 3.26 2.80 1uyyB1 HIS 109 HB3 -1.48 -0.08 -0.10 -0.04 3.20 1.49 1uyyB1 HIS 109 HD2 -0.12 0.17 -0.24 -0.04 6.97 6.74 1uyyB1 HIS 109 HE1 -0.04 -0.11 -0.05 -0.04 7.75 7.51 1uyyB1 GLN 110 H -0.23 0.25 0.09 -0.55 8.47 8.04 1uyyB1 GLN 110 HA -0.06 0.22 0.71 -0.75 4.36 4.47 1uyyB1 GLN 110 HB2 -0.07 0.01 0.20 -0.04 2.15 2.25 1uyyB1 GLN 110 HB3 -0.01 -0.10 0.07 -0.04 2.02 1.94 1uyyB1 GLN 110 HG2 -0.01 0.20 0.08 -0.04 2.40 2.63 1uyyB1 GLN 110 HG3 -0.08 -0.05 -0.28 -0.04 2.39 1.94 1uyyB1 GLN 110 HE21 -0.01 -0.05 -0.01 -0.04 6.97 6.85 1uyyB1 GLN 110 HE22 0.00 0.42 0.11 -0.04 7.69 8.18 1uyyB1 PHE 111 H 0.14 0.26 -0.04 -0.55 8.34 8.14 1uyyB1 PHE 111 HA 0.04 0.25 0.63 -0.75 4.62 4.79 1uyyB1 PHE 111 HB2 0.25 -0.01 0.01 -0.04 3.15 3.36 1uyyB1 PHE 111 HB3 0.21 0.05 -0.00 -0.04 3.06 3.28 1uyyB1 PHE 111 HD2 -0.06 0.11 -0.07 -0.04 7.28 7.22 1uyyB1 PHE 111 HE2 -0.22 0.03 -0.14 -0.04 7.38 7.01 1uyyB1 PHE 111 HZ -0.34 0.04 -0.15 -0.04 7.32 6.83 1uyyB1 GLY 112 H 0.19 0.77 0.23 -0.55 8.43 9.08 1uyyB1 GLY 112 HA2 0.35 0.14 0.67 -0.51 4.01 4.66 1uyyB1 GLY 112 HA3 0.15 -0.04 0.21 -0.51 4.01 3.82 1uyyB1 ILE 113 H 0.34 0.62 0.33 -0.55 8.25 8.99 1uyyB1 ILE 113 HA 0.33 0.37 0.99 -0.75 4.18 5.12 1uyyB1 ILE 113 HB 0.45 -0.06 0.06 -0.04 1.89 2.31 1uyyB1 ILE 113 HG12 0.60 0.05 -0.09 -0.04 1.49 2.00 1uyyB1 ILE 113 HG13 0.61 -0.08 -0.51 -0.04 1.21 1.19 1uyyB1 ILE 113 HG23 0.42 -0.01 -0.27 -0.04 0.93 1.02 1uyyB1 ILE 113 HD13 0.51 -0.00 -0.18 -0.04 0.88 1.17 1uyyB1 LYS 114 H 0.22 0.59 0.29 -0.55 8.42 8.96 1uyyB1 LYS 114 HA 0.30 0.24 1.00 -0.75 4.32 5.10 1uyyB1 LYS 114 HB2 0.11 -0.02 -0.04 -0.04 1.87 1.88 1uyyB1 LYS 114 HB3 0.12 -0.06 0.09 -0.04 1.79 1.89 1uyyB1 LYS 114 HG2 0.09 -0.05 -0.13 -0.04 1.46 1.33 1uyyB1 LYS 114 HG3 0.17 0.13 -0.26 -0.04 1.46 1.46 1uyyB1 LYS 114 HD2 0.27 0.20 -0.18 -0.04 1.69 1.94 1uyyB1 LYS 114 HD3 0.08 -0.08 -0.08 -0.04 1.68 1.56 1uyyB1 LYS 114 HE2 0.07 -0.05 -0.04 -0.04 2.99 2.93 1uyyB1 LYS 114 HE3 0.13 0.01 0.03 -0.04 2.99 3.12 1uyyB1 ALA 115 H 0.25 0.70 0.18 -0.55 8.40 8.99 1uyyB1 ALA 115 HA 0.41 0.11 0.87 -0.75 4.34 4.98 1uyyB1 ALA 115 HB3 0.26 0.02 -0.07 -0.04 1.41 1.58 1uyyB1 ASN 116 H 0.17 0.47 0.24 -0.55 8.53 8.86 1uyyB1 ASN 116 HA 0.10 0.12 0.78 -0.75 4.76 5.00 1uyyB1 ASN 116 HB2 0.05 -0.01 -0.10 -0.04 2.88 2.78 1uyyB1 ASN 116 HB3 0.05 0.01 0.02 -0.04 2.79 2.82 1uyyB1 ASN 116 HD21 0.06 -0.00 -0.13 -0.04 7.03 6.92 1uyyB1 ASN 116 HD22 0.06 0.02 -0.08 -0.04 7.74 7.71 1uyyB1 ALA 117 H 0.21 0.41 0.22 -0.55 8.40 8.69 1uyyB1 ALA 117 HA 0.12 0.04 0.50 -0.75 4.34 4.24 1uyyB1 ALA 117 HB3 0.08 0.02 0.07 -0.04 1.41 1.55 1uyyB1 GLY 118 H 0.13 0.08 0.07 -0.55 8.43 8.17 1uyyB1 GLY 118 HA2 0.12 0.10 0.30 -0.51 4.01 4.02 1uyyB1 GLY 118 HA3 0.06 0.09 0.40 -0.51 4.01 4.05 1uyyB1 GLY 119 H 0.01 0.39 0.27 -0.55 8.43 8.56 1uyyB1 GLY 119 HA2 0.36 -0.03 0.34 -0.51 4.01 4.18 1uyyB1 GLY 119 HA3 0.23 0.20 0.51 -0.51 4.01 4.44 1uyyB1 TRP 120 H -0.16 0.14 0.10 -0.55 7.97 7.51 1uyyB1 TRP 120 HA 0.19 0.18 0.97 -0.75 4.62 5.21 1uyyB1 TRP 120 HB2 0.01 0.10 0.05 -0.04 3.23 3.35 1uyyB1 TRP 120 HB3 -0.01 0.02 -0.17 -0.04 3.23 3.02 1uyyB1 TRP 120 HD1 0.02 0.12 -0.57 -0.04 7.22 6.75 1uyyB1 TRP 120 HE1 0.02 0.47 0.13 -0.04 10.20 10.78 1uyyB1 TRP 120 HE3 0.05 0.19 -0.41 -0.04 7.59 7.38 1uyyB1 TRP 120 HZ2 0.03 -0.00 -0.14 -0.04 7.44 7.29 1uyyB1 TRP 120 HZ3 0.09 -0.01 -0.26 -0.04 7.13 6.91 1uyyB1 TRP 120 HH2 0.07 -0.01 -0.24 -0.04 7.19 6.97 1uyyB1 ASN 121 H 0.28 0.67 0.44 -0.55 8.53 9.37 1uyyB1 ASN 121 HA 0.01 0.24 0.98 -0.75 4.76 5.23 1uyyB1 ASN 121 HB2 -0.07 -0.03 0.13 -0.04 2.88 2.87 1uyyB1 ASN 121 HB3 0.33 0.04 0.05 -0.04 2.79 3.16 1uyyB1 ASN 121 HD21 -0.03 -0.13 -0.01 -0.04 7.03 6.81 1uyyB1 ASN 121 HD22 0.08 0.44 0.10 -0.04 7.74 8.31 1uyyB1 LEU 122 H 0.25 0.56 0.30 -0.55 8.37 8.94 1uyyB1 LEU 122 HA 0.46 0.29 1.03 -0.75 4.35 5.37 1uyyB1 LEU 122 HB2 0.62 0.01 -0.21 -0.04 1.64 2.01 1uyyB1 LEU 122 HB3 0.27 -0.05 0.06 -0.04 1.64 1.88 1uyyB1 LEU 122 HG 0.26 -0.06 -0.31 -0.04 1.64 1.49 1uyyB1 LEU 122 HD13 0.33 0.06 -0.06 -0.04 0.93 1.23 1uyyB1 LEU 122 HD23 0.45 -0.00 -0.18 -0.04 0.89 1.12 1uyyB1 ASN 123 H 0.08 0.70 0.37 -0.55 8.53 9.13 1uyyB1 ASN 123 HA -0.04 0.12 0.92 -0.75 4.76 5.00 1uyyB1 ASN 123 HB2 -1.21 -0.05 -0.00 -0.04 2.88 1.58 1uyyB1 ASN 123 HB3 -0.74 -0.02 0.15 -0.04 2.79 2.14 1uyyB1 ASN 123 HD21 -0.17 0.16 -0.14 -0.04 7.03 6.84 1uyyB1 ASN 123 HD22 -0.69 -0.08 -0.10 -0.04 7.74 6.83 1uyyB1 TRP 124 H -0.33 0.25 0.36 -0.55 7.97 7.70 1uyyB1 TRP 124 HA 0.02 0.05 0.71 -0.75 4.62 4.65 1uyyB1 TRP 124 HB2 -0.05 0.11 0.03 -0.04 3.23 3.27 1uyyB1 TRP 124 HB3 -0.04 0.04 0.05 -0.04 3.23 3.23 1uyyB1 TRP 124 HD1 -0.13 0.08 -0.19 -0.04 7.22 6.95 1uyyB1 TRP 124 HE1 -0.12 0.06 -0.09 -0.04 10.20 10.01 1uyyB1 TRP 124 HE3 -0.07 0.05 -0.68 -0.04 7.59 6.84 1uyyB1 TRP 124 HZ2 -0.03 0.01 -0.10 -0.04 7.44 7.28 1uyyB1 TRP 124 HZ3 -0.07 0.00 -0.25 -0.04 7.13 6.77 1uyyB1 TRP 124 HH2 -0.02 0.02 -0.14 -0.04 7.19 7.01 1uyyB1 ILE 125 H 0.25 0.74 0.36 -0.55 8.25 9.05 1uyyB1 ILE 125 HA 0.02 0.28 0.96 -0.75 4.18 4.69 1uyyB1 ILE 125 HB 0.02 -0.05 -0.06 -0.04 1.89 1.76 1uyyB1 ILE 125 HG12 -0.33 -0.06 -0.15 -0.04 1.49 0.92 1uyyB1 ILE 125 HG13 -0.39 0.07 0.01 -0.04 1.21 0.86 1uyyB1 ILE 125 HG23 -0.10 0.02 -0.08 -0.04 0.93 0.73 1uyyB1 ILE 125 HD13 -0.87 0.00 -0.09 -0.04 0.88 -0.12 1uyyB1 ARG 126 H -0.07 0.61 0.34 -0.55 8.46 8.80 1uyyB1 ARG 126 HA -0.05 0.27 0.97 -0.75 4.34 4.77 1uyyB1 ARG 126 HB2 0.04 -0.05 -0.14 -0.04 1.90 1.71 1uyyB1 ARG 126 HB3 0.09 -0.05 0.05 -0.04 1.80 1.85 1uyyB1 ARG 126 HG2 -0.05 0.02 -0.18 -0.04 1.67 1.41 1uyyB1 ARG 126 HG3 -0.10 0.17 0.13 -0.04 1.67 1.83 1uyyB1 ARG 126 HD2 -0.14 -0.01 -0.08 -0.04 3.22 2.95 1uyyB1 ARG 126 HD3 -0.32 -0.03 -0.05 -0.04 3.22 2.77 1uyyB1 ILE 127 H -0.09 0.62 0.37 -0.55 8.25 8.61 1uyyB1 ILE 127 HA -0.14 0.25 1.00 -0.75 4.18 4.54 1uyyB1 ILE 127 HB -0.08 -0.09 0.16 -0.04 1.89 1.84 1uyyB1 ILE 127 HG12 -0.36 0.03 -0.14 -0.04 1.49 0.98 1uyyB1 ILE 127 HG13 -0.22 -0.07 -0.22 -0.04 1.21 0.66 1uyyB1 ILE 127 HG23 -0.10 0.01 -0.15 -0.04 0.93 0.65 1uyyB1 ILE 127 HD13 -0.34 0.00 -0.13 -0.04 0.88 0.38 1uyyB1 ASN 128 H -0.00 0.63 0.37 -0.55 8.53 8.98 1uyyB1 ASN 128 HA 0.01 0.12 1.07 -0.75 4.76 5.20 1uyyB1 ASN 128 HB2 -0.02 -0.07 0.06 -0.04 2.88 2.80 1uyyB1 ASN 128 HB3 -0.02 0.19 0.01 -0.04 2.79 2.92 1uyyB1 ASN 128 HD21 -0.01 -0.09 -0.25 -0.04 7.03 6.64 1uyyB1 ASN 128 HD22 -0.04 0.27 -0.10 -0.04 7.74 7.83 1uyyB1 LYS 129 H -0.02 0.62 0.29 -0.55 8.42 8.76 1uyyB1 LYS 129 HA -0.35 0.08 0.85 -0.75 4.32 4.15 1uyyB1 LYS 129 HB2 -0.54 -0.11 0.11 -0.04 1.87 1.29 1uyyB1 LYS 129 HB3 -0.07 -0.01 0.09 -0.04 1.79 1.77 1uyyB1 LYS 129 HG2 -0.08 0.23 0.12 -0.04 1.46 1.69 1uyyB1 LYS 129 HG3 -0.35 0.00 -0.11 -0.04 1.46 0.97 1uyyB1 LYS 129 HD2 -0.16 -0.05 -0.03 -0.04 1.69 1.41 1uyyB1 LYS 129 HD3 0.00 0.02 -0.05 -0.04 1.68 1.60 1uyyB1 LYS 129 HE2 0.07 0.03 -0.04 -0.04 2.99 3.01 1uyyB1 LYS 129 HE3 0.24 -0.02 -0.06 -0.04 2.99 3.10 1uyyB1 THR 130 H -0.47 0.13 0.25 -0.55 8.28 7.64 1uyyB1 THR 130 HA -0.12 0.22 0.73 -0.75 4.39 4.46 1uyyB1 THR 130 HB -0.08 -0.02 -0.02 -0.04 4.32 4.16 1uyyB1 THR 130 HG23 -0.13 0.01 -0.25 -0.04 1.22 0.81 1uyyB1 HIS 131 H -0.37 0.12 0.13 -0.55 8.41 7.75 1uyyB1 HIS 131 HA -0.11 0.06 0.20 -0.75 4.63 4.03 1uyyB1 HIS 131 HB2 -0.05 0.28 0.48 -0.04 3.26 3.92 1uyyB1 HIS 131 HB3 -0.04 -0.03 0.12 -0.04 3.20 3.20 1uyyB1 HIS 131 HD2 -0.04 0.13 -0.16 -0.04 6.97 6.86 1uyyB1 HIS 131 HE1 -0.02 -0.00 -0.05 -0.04 7.75 7.64