============================================================================= 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. PHE 9 1.000 -8.352 -14.783 -23.688 -99.200 -91.000 PHE 13 1.000 0.537 -19.118 -32.538 -99.200 -91.000 PHE 28 1.000 -8.246 -9.589 -22.153 -99.200 -91.000 TYR 31 0.840 -9.846 -6.158 -18.692 -99.200 -91.000 PHE 32 1.000 -6.439 -3.659 -23.791 -99.200 -91.000 PHE 36 1.000 -6.344 5.884 -33.852 -99.200 -91.000 TYR 45 0.840 9.922 -16.902 -23.886 -99.200 -91.000 TRP 50 1.040 9.395 -10.049 -33.255 -99.200 -91.000 TRP6 50 1.020 9.574 -11.532 -31.445 -99.200 -91.000 PHE 62 1.000 -9.754 -6.530 -36.685 -99.200 -91.000 TRP 67 1.040 1.302 -12.403 -35.541 -99.200 -91.000 TRP6 67 1.020 1.593 -12.919 -33.275 -99.200 -91.000 PHE 70 1.000 5.403 -13.045 -31.484 -99.200 -91.000 TYR 81 0.840 -1.784 -24.580 -26.156 -99.200 -91.000 PHE 84 1.000 -0.025 -11.634 -27.331 -99.200 -91.000 TYR 86 0.840 -3.673 -8.575 -23.610 -99.200 -91.000 PHE 92 1.000 -0.628 -5.155 -25.311 -99.200 -91.000 TYR 93 0.840 6.477 -6.874 -20.288 -99.200 -91.000 TYR 97 0.840 1.927 -21.265 -22.199 -99.200 -91.000 HIS 99 0.900 10.437 -23.801 -25.558 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yelA5 MET 1 H 0.01 0.00 0.11 -0.55 8.47 8.04 1yelA5 MET 1 HA 0.01 0.04 0.06 -0.75 4.52 3.88 1yelA5 MET 1 HB2 0.01 -0.05 -0.05 -0.04 2.15 2.02 1yelA5 MET 1 HB3 0.01 -0.03 0.02 -0.04 2.03 1.99 1yelA5 MET 1 HG2 0.01 0.03 0.02 -0.04 2.63 2.65 1yelA5 MET 1 HG3 0.01 -0.01 0.02 -0.04 2.56 2.54 1yelA5 MET 1 HE3 0.01 -0.00 -0.00 -0.04 2.10 2.07 1yelA5 ALA 2 H 0.01 0.01 0.04 -0.55 8.40 7.92 1yelA5 ALA 2 HA 0.02 -0.04 0.45 -0.75 4.34 4.02 1yelA5 ALA 2 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 1yelA5 ASP 3 H 0.04 0.03 0.18 -0.55 8.40 8.10 1yelA5 ASP 3 HA 0.06 -0.06 0.43 -0.75 4.63 4.31 1yelA5 ASP 3 HB2 0.05 0.23 0.24 -0.04 2.71 3.20 1yelA5 ASP 3 HB3 0.11 0.01 0.09 -0.04 2.70 2.87 1yelA5 THR 4 H 0.05 -0.00 0.16 -0.55 8.28 7.93 1yelA5 THR 4 HA 0.03 0.19 0.64 -0.75 4.39 4.50 1yelA5 THR 4 HB 0.04 -0.09 0.11 -0.04 4.32 4.33 1yelA5 THR 4 HG23 0.03 -0.00 -0.02 -0.04 1.22 1.18 1yelA5 GLY 5 H 0.07 0.11 0.12 -0.55 8.43 8.18 1yelA5 GLY 5 HA2 0.12 0.13 0.26 -0.51 4.01 4.01 1yelA5 GLY 5 HA3 0.09 0.10 0.52 -0.51 4.01 4.20 1yelA5 GLU 6 H 0.13 0.12 0.12 -0.55 8.60 8.42 1yelA5 GLU 6 HA 0.11 -0.02 0.10 -0.75 4.29 3.73 1yelA5 GLU 6 HB2 0.05 -0.03 -0.12 -0.04 2.09 1.95 1yelA5 GLU 6 HB3 0.06 0.15 0.00 -0.04 1.99 2.16 1yelA5 GLU 6 HG2 0.05 0.00 0.16 -0.04 2.34 2.50 1yelA5 GLU 6 HG3 0.02 -0.02 0.02 -0.04 2.34 2.32 1yelA5 VAL 7 H 0.20 0.40 -0.13 -0.55 8.24 8.16 1yelA5 VAL 7 HA 0.16 0.13 0.70 -0.75 4.13 4.36 1yelA5 VAL 7 HB 0.21 0.01 0.03 -0.04 2.12 2.33 1yelA5 VAL 7 HG13 0.21 0.01 -0.12 -0.04 0.97 1.02 1yelA5 VAL 7 HG23 0.38 0.02 -0.04 -0.04 0.95 1.28 1yelA5 GLN 8 H 0.20 0.18 0.25 -0.55 8.47 8.55 1yelA5 GLN 8 HA 0.22 0.41 1.21 -0.75 4.36 5.44 1yelA5 GLN 8 HB2 0.11 -0.01 -0.04 -0.04 2.15 2.17 1yelA5 GLN 8 HB3 0.11 0.01 -0.17 -0.04 2.02 1.93 1yelA5 GLN 8 HG2 0.11 -0.01 0.12 -0.04 2.40 2.59 1yelA5 GLN 8 HG3 0.11 -0.02 -0.13 -0.04 2.39 2.31 1yelA5 GLN 8 HE21 0.05 -0.02 -0.05 -0.04 6.97 6.91 1yelA5 GLN 8 HE22 0.04 -0.01 -0.05 -0.04 7.69 7.64 1yelA5 PHE 9 H 0.23 0.51 0.36 -0.55 8.34 8.89 1yelA5 PHE 9 HA 0.11 0.11 0.60 -0.75 4.62 4.69 1yelA5 PHE 9 HB2 -0.02 0.08 -0.10 -0.04 3.15 3.07 1yelA5 PHE 9 HB3 -0.12 -0.02 0.03 -0.04 3.06 2.91 1yelA5 PHE 9 HD2 0.15 0.03 -0.07 -0.04 7.28 7.35 1yelA5 PHE 9 HE2 0.08 -0.01 -0.03 -0.04 7.38 7.38 1yelA5 PHE 9 HZ 0.07 -0.03 0.03 -0.04 7.32 7.35 1yelA5 MET 10 H -0.81 0.22 0.21 -0.55 8.47 7.54 1yelA5 MET 10 HA 0.02 0.42 1.19 -0.75 4.52 5.39 1yelA5 MET 10 HB2 -0.01 0.03 -0.05 -0.04 2.15 2.08 1yelA5 MET 10 HB3 -0.01 -0.05 -0.14 -0.04 2.03 1.79 1yelA5 MET 10 HG2 -0.22 -0.05 0.03 -0.04 2.63 2.35 1yelA5 MET 10 HG3 -0.23 0.01 -0.07 -0.04 2.56 2.23 1yelA5 MET 10 HE3 -0.10 0.00 -0.10 -0.04 2.10 1.86 1yelA5 LYS 11 H 0.10 0.51 0.36 -0.55 8.42 8.84 1yelA5 LYS 11 HA 0.03 0.10 0.27 -0.75 4.32 3.97 1yelA5 LYS 11 HB2 0.09 0.04 0.19 -0.04 1.87 2.15 1yelA5 LYS 11 HB3 0.12 0.05 0.08 -0.04 1.79 1.99 1yelA5 LYS 11 HG2 0.15 0.00 -0.40 -0.04 1.46 1.17 1yelA5 LYS 11 HG3 0.16 -0.02 -0.06 -0.04 1.46 1.50 1yelA5 LYS 11 HD2 0.46 -0.02 -0.14 -0.04 1.69 1.95 1yelA5 LYS 11 HD3 0.25 -0.03 -0.05 -0.04 1.68 1.81 1yelA5 LYS 11 HE2 0.15 -0.08 -0.07 -0.04 2.99 2.95 1yelA5 LYS 11 HE3 0.11 -0.03 -0.05 -0.04 2.99 2.99 1yelA5 PRO 12 HA -0.06 0.24 0.97 -0.51 4.44 5.08 1yelA5 PRO 12 HB2 -0.18 -0.05 0.03 -0.04 2.28 2.05 1yelA5 PRO 12 HB3 -0.44 0.11 0.08 -0.04 2.02 1.74 1yelA5 PRO 12 HG2 -0.02 0.03 0.08 -0.04 2.03 2.07 1yelA5 PRO 12 HG3 0.05 0.06 0.01 -0.04 2.03 2.11 1yelA5 PRO 12 HD2 0.04 0.09 0.24 -0.04 3.68 4.02 1yelA5 PRO 12 HD3 0.12 0.13 0.17 -0.04 3.65 4.03 1yelA5 PHE 13 H -0.22 0.26 0.23 -0.55 8.34 8.05 1yelA5 PHE 13 HA 0.02 0.11 0.58 -0.75 4.62 4.57 1yelA5 PHE 13 HB2 0.09 0.01 -0.05 -0.04 3.15 3.16 1yelA5 PHE 13 HB3 0.07 0.05 0.03 -0.04 3.06 3.17 1yelA5 PHE 13 HD2 0.16 -0.02 -0.21 -0.04 7.28 7.18 1yelA5 PHE 13 HE2 0.13 0.03 -0.56 -0.04 7.38 6.94 1yelA5 PHE 13 HZ 0.10 0.03 -0.15 -0.04 7.32 7.26 1yelA5 ILE 14 H 0.12 0.17 0.18 -0.55 8.25 8.17 1yelA5 ILE 14 HA -0.03 0.13 0.67 -0.75 4.18 4.21 1yelA5 ILE 14 HB 0.05 -0.05 0.22 -0.04 1.89 2.06 1yelA5 ILE 14 HG12 -0.01 0.06 -0.01 -0.04 1.49 1.49 1yelA5 ILE 14 HG13 0.02 0.07 0.08 -0.04 1.21 1.34 1yelA5 ILE 14 HG23 0.02 -0.04 -0.01 -0.04 0.93 0.86 1yelA5 ILE 14 HD13 0.02 0.02 0.04 -0.04 0.88 0.91 1yelA5 SER 15 H 0.01 0.19 0.26 -0.55 8.46 8.38 1yelA5 SER 15 HA 0.23 0.18 0.15 -0.75 4.49 4.29 1yelA5 SER 15 HB2 0.05 -0.32 0.28 -0.04 3.95 3.91 1yelA5 SER 15 HB3 0.04 0.02 0.15 -0.04 3.93 4.11 1yelA5 GLU 16 H 0.05 0.03 -0.25 -0.55 8.60 7.89 1yelA5 GLU 16 HA 0.06 0.13 0.33 -0.75 4.29 4.06 1yelA5 GLU 16 HB2 0.03 -0.05 0.06 -0.04 2.09 2.09 1yelA5 GLU 16 HB3 0.03 0.07 0.03 -0.04 1.99 2.08 1yelA5 GLU 16 HG2 0.03 0.06 0.02 -0.04 2.34 2.41 1yelA5 GLU 16 HG3 0.03 -0.09 0.05 -0.04 2.34 2.29 1yelA5 LYS 17 H 0.07 0.16 -0.16 -0.55 8.42 7.94 1yelA5 LYS 17 HA 0.05 0.15 0.63 -0.75 4.32 4.39 1yelA5 LYS 17 HB2 0.03 -0.03 0.08 -0.04 1.87 1.91 1yelA5 LYS 17 HB3 0.04 -0.00 0.17 -0.04 1.79 1.95 1yelA5 LYS 17 HG2 -0.01 0.10 -0.21 -0.04 1.46 1.30 1yelA5 LYS 17 HG3 0.02 0.01 0.02 -0.04 1.46 1.46 1yelA5 LYS 17 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.60 1yelA5 LYS 17 HD3 0.04 -0.00 -0.09 -0.04 1.68 1.58 1yelA5 LYS 17 HE2 0.04 0.02 -0.02 -0.04 2.99 2.99 1yelA5 LYS 17 HE3 0.03 -0.03 0.01 -0.04 2.99 2.96 1yelA5 SER 18 H 0.15 0.61 0.05 -0.55 8.46 8.72 1yelA5 SER 18 HA 0.11 0.57 0.45 -0.75 4.49 4.85 1yelA5 SER 18 HB2 0.45 -0.02 -0.29 -0.04 3.95 4.05 1yelA5 SER 18 HB3 0.64 -0.00 -0.02 -0.04 3.93 4.51 1yelA5 SER 19 H 0.16 0.17 -0.81 -0.55 8.46 7.43 1yelA5 SER 19 HA 0.15 0.08 0.63 -0.75 4.49 4.60 1yelA5 SER 19 HB2 0.09 0.06 0.02 -0.04 3.95 4.08 1yelA5 SER 19 HB3 0.08 -0.07 0.06 -0.04 3.93 3.96 1yelA5 LYS 20 H 0.18 0.27 -0.17 -0.55 8.42 8.15 1yelA5 LYS 20 HA 0.16 0.10 0.84 -0.75 4.32 4.66 1yelA5 LYS 20 HB2 0.07 -0.08 -0.00 -0.04 1.87 1.82 1yelA5 LYS 20 HB3 0.08 0.03 -0.16 -0.04 1.79 1.69 1yelA5 LYS 20 HG2 0.07 0.08 0.09 -0.04 1.46 1.65 1yelA5 LYS 20 HG3 0.05 0.02 0.00 -0.04 1.46 1.49 1yelA5 LYS 20 HD2 0.02 -0.05 -0.04 -0.04 1.69 1.58 1yelA5 LYS 20 HD3 0.03 -0.00 -0.03 -0.04 1.68 1.64 1yelA5 LYS 20 HE2 0.02 0.06 0.04 -0.04 2.99 3.08 1yelA5 LYS 20 HE3 0.00 -0.03 0.00 -0.04 2.99 2.93 1yelA5 SER 21 H 0.10 0.50 0.32 -0.55 8.46 8.84 1yelA5 SER 21 HA 0.02 0.36 1.06 -0.75 4.49 5.18 1yelA5 SER 21 HB2 -0.02 0.07 0.04 -0.04 3.95 4.00 1yelA5 SER 21 HB3 0.02 -0.08 -0.14 -0.04 3.93 3.69 1yelA5 LEU 22 H -0.30 0.98 0.39 -0.55 8.37 8.89 1yelA5 LEU 22 HA -0.57 0.08 0.91 -0.75 4.35 4.02 1yelA5 LEU 22 HB2 -2.64 0.02 -0.16 -0.04 1.64 -1.18 1yelA5 LEU 22 HB3 -0.85 -0.00 0.05 -0.04 1.64 0.80 1yelA5 LEU 22 HG -1.18 -0.02 -0.11 -0.04 1.64 0.29 1yelA5 LEU 22 HD13 -0.33 0.02 -0.37 -0.04 0.93 0.20 1yelA5 LEU 22 HD23 -0.49 -0.04 0.02 -0.04 0.89 0.34 1yelA5 GLU 23 H -0.20 0.11 0.10 -0.55 8.60 8.06 1yelA5 GLU 23 HA -0.13 0.14 0.83 -0.75 4.29 4.37 1yelA5 GLU 23 HB2 -0.11 0.09 0.01 -0.04 2.09 2.04 1yelA5 GLU 23 HB3 -0.03 -0.02 0.02 -0.04 1.99 1.92 1yelA5 GLU 23 HG2 -0.05 -0.07 0.10 -0.04 2.34 2.29 1yelA5 GLU 23 HG3 -0.04 0.02 -0.06 -0.04 2.34 2.21 1yelA5 ILE 24 H -0.25 0.47 0.29 -0.55 8.25 8.22 1yelA5 ILE 24 HA -0.19 0.16 0.78 -0.75 4.18 4.18 1yelA5 ILE 24 HB -0.25 0.10 0.09 -0.04 1.89 1.79 1yelA5 ILE 24 HG12 -0.19 -0.03 -0.23 -0.04 1.49 0.99 1yelA5 ILE 24 HG13 -0.14 0.00 -0.23 -0.04 1.21 0.80 1yelA5 ILE 24 HG23 -0.26 0.02 -0.16 -0.04 0.93 0.49 1yelA5 ILE 24 HD13 -0.27 0.01 -0.20 -0.04 0.88 0.39 1yelA5 PRO 25 HA -0.14 0.06 0.34 -0.51 4.44 4.19 1yelA5 PRO 25 HB2 -0.11 -0.24 0.02 -0.04 2.28 1.91 1yelA5 PRO 25 HB3 -0.35 0.07 0.11 -0.04 2.02 1.80 1yelA5 PRO 25 HG2 -0.79 0.07 0.03 -0.04 2.03 1.30 1yelA5 PRO 25 HG3 -0.40 0.10 0.04 -0.04 2.03 1.72 1yelA5 PRO 25 HD2 -0.35 0.10 0.13 -0.04 3.68 3.53 1yelA5 PRO 25 HD3 -0.15 0.27 0.20 -0.04 3.65 3.93 1yelA5 LEU 26 H -0.12 0.18 0.22 -0.55 8.37 8.11 1yelA5 LEU 26 HA -0.15 0.16 0.52 -0.75 4.35 4.13 1yelA5 LEU 26 HB2 -0.10 0.05 0.18 -0.04 1.64 1.73 1yelA5 LEU 26 HB3 -0.08 -0.04 0.15 -0.04 1.64 1.63 1yelA5 LEU 26 HG -0.08 -0.01 -0.07 -0.04 1.64 1.44 1yelA5 LEU 26 HD13 -0.10 -0.01 0.17 -0.04 0.93 0.95 1yelA5 LEU 26 HD23 -0.05 0.00 0.03 -0.04 0.89 0.83 1yelA5 GLY 27 H -0.12 0.05 -0.10 -0.55 8.43 7.71 1yelA5 GLY 27 HA2 -0.12 0.15 0.43 -0.51 4.01 3.95 1yelA5 GLY 27 HA3 -0.19 0.07 0.27 -0.51 4.01 3.65 1yelA5 PHE 28 H -0.05 0.03 -0.46 -0.55 8.34 7.31 1yelA5 PHE 28 HA -0.04 0.13 0.51 -0.75 4.62 4.46 1yelA5 PHE 28 HB2 -0.37 0.02 0.01 -0.04 3.15 2.77 1yelA5 PHE 28 HB3 -0.21 0.05 -0.07 -0.04 3.06 2.80 1yelA5 PHE 28 HD2 -0.39 -0.05 -0.06 -0.04 7.28 6.74 1yelA5 PHE 28 HE2 -0.41 0.01 -0.10 -0.04 7.38 6.83 1yelA5 PHE 28 HZ -0.06 0.11 -0.20 -0.04 7.32 7.13 1yelA5 ASN 29 H -0.13 0.31 -0.29 -0.55 8.53 7.88 1yelA5 ASN 29 HA -0.33 0.07 0.37 -0.75 4.76 4.12 1yelA5 ASN 29 HB2 -0.21 -0.09 0.07 -0.04 2.88 2.62 1yelA5 ASN 29 HB3 -0.14 0.19 0.17 -0.04 2.79 2.97 1yelA5 ASN 29 HD21 -0.12 0.09 -0.05 -0.04 7.03 6.91 1yelA5 ASN 29 HD22 -0.10 0.03 -0.35 -0.04 7.74 7.28 1yelA5 GLU 30 H -0.10 0.35 -0.27 -0.55 8.60 8.03 1yelA5 GLU 30 HA -0.07 0.06 0.33 -0.75 4.29 3.86 1yelA5 GLU 30 HB2 -0.06 -0.02 0.07 -0.04 2.09 2.03 1yelA5 GLU 30 HB3 -0.06 0.11 0.09 -0.04 1.99 2.10 1yelA5 GLU 30 HG2 -0.03 0.04 -0.17 -0.04 2.34 2.14 1yelA5 GLU 30 HG3 -0.04 -0.03 0.02 -0.04 2.34 2.25 1yelA5 TYR 31 H 0.01 0.07 -0.47 -0.55 8.29 7.35 1yelA5 TYR 31 HA -0.07 0.00 0.29 -0.75 4.56 4.02 1yelA5 TYR 31 HB2 -0.35 0.13 0.09 -0.04 3.06 2.89 1yelA5 TYR 31 HB3 -0.03 0.03 0.10 -0.04 2.98 3.04 1yelA5 TYR 31 HD2 0.04 0.01 -0.11 -0.04 7.15 7.05 1yelA5 TYR 31 HE2 -0.01 -0.03 -0.06 -0.04 6.85 6.70 1yelA5 PHE 32 H -0.03 0.37 -0.55 -0.55 8.34 7.57 1yelA5 PHE 32 HA -0.05 0.19 0.52 -0.75 4.62 4.53 1yelA5 PHE 32 HB2 0.06 -0.01 -0.01 -0.04 3.15 3.14 1yelA5 PHE 32 HB3 0.04 0.07 -0.16 -0.04 3.06 2.97 1yelA5 PHE 32 HD2 0.25 -0.01 -0.14 -0.04 7.28 7.33 1yelA5 PHE 32 HE2 0.03 -0.05 -0.07 -0.04 7.38 7.25 1yelA5 PHE 32 HZ -0.17 -0.06 -0.09 -0.04 7.32 6.95 1yelA5 PRO 33 HA -0.05 0.09 0.81 -0.51 4.44 4.78 1yelA5 PRO 33 HB2 0.01 -0.03 -0.05 -0.04 2.28 2.16 1yelA5 PRO 33 HB3 -0.02 -0.01 0.07 -0.04 2.02 2.02 1yelA5 PRO 33 HG2 -0.01 -0.03 0.04 -0.04 2.03 1.98 1yelA5 PRO 33 HG3 -0.04 0.10 0.00 -0.04 2.03 2.06 1yelA5 PRO 33 HD2 0.02 0.04 0.16 -0.04 3.68 3.87 1yelA5 PRO 33 HD3 -0.01 0.28 -0.23 -0.04 3.65 3.65 1yelA5 ALA 34 H 0.04 0.26 0.12 -0.55 8.40 8.28 1yelA5 ALA 34 HA 0.07 0.15 0.64 -0.75 4.34 4.45 1yelA5 ALA 34 HB3 0.15 0.02 -0.19 -0.04 1.41 1.35 1yelA5 PRO 35 HA 0.04 0.01 0.53 -0.51 4.44 4.51 1yelA5 PRO 35 HB2 -0.08 0.02 -0.04 -0.04 2.28 2.14 1yelA5 PRO 35 HB3 -0.10 0.01 0.07 -0.04 2.02 1.96 1yelA5 PRO 35 HG2 -0.01 0.03 0.06 -0.04 2.03 2.07 1yelA5 PRO 35 HG3 -0.00 0.04 0.06 -0.04 2.03 2.08 1yelA5 PRO 35 HD2 0.03 0.10 0.17 -0.04 3.68 3.95 1yelA5 PRO 35 HD3 0.03 0.16 0.14 -0.04 3.65 3.93 1yelA5 PHE 36 H 0.09 0.06 0.18 -0.55 8.34 8.12 1yelA5 PHE 36 HA 0.04 0.14 0.24 -0.75 4.62 4.28 1yelA5 PHE 36 HB2 0.03 0.05 0.08 -0.04 3.15 3.26 1yelA5 PHE 36 HB3 0.02 0.01 0.19 -0.04 3.06 3.24 1yelA5 PHE 36 HD2 0.02 0.04 0.05 -0.04 7.28 7.35 1yelA5 PHE 36 HE2 0.01 -0.01 0.05 -0.04 7.38 7.39 1yelA5 PHE 36 HZ 0.01 -0.01 0.04 -0.04 7.32 7.32 1yelA5 PRO 37 HA -0.02 0.02 0.65 -0.51 4.44 4.58 1yelA5 PRO 37 HB2 0.04 0.20 -0.00 -0.04 2.28 2.48 1yelA5 PRO 37 HB3 0.02 0.01 0.11 -0.04 2.02 2.12 1yelA5 PRO 37 HG2 0.11 -0.06 -0.00 -0.04 2.03 2.04 1yelA5 PRO 37 HG3 0.10 0.03 0.01 -0.04 2.03 2.12 1yelA5 PRO 37 HD2 0.16 -0.02 0.08 -0.04 3.68 3.86 1yelA5 PRO 37 HD3 0.12 0.36 0.15 -0.04 3.65 4.23 1yelA5 ILE 38 H 0.02 0.11 0.25 -0.55 8.25 8.08 1yelA5 ILE 38 HA 0.12 0.22 0.68 -0.75 4.18 4.44 1yelA5 ILE 38 HB 0.04 -0.03 0.14 -0.04 1.89 1.99 1yelA5 ILE 38 HG12 0.02 0.05 0.09 -0.04 1.49 1.61 1yelA5 ILE 38 HG13 0.07 -0.02 0.05 -0.04 1.21 1.27 1yelA5 ILE 38 HG23 0.07 -0.01 0.03 -0.04 0.93 0.97 1yelA5 ILE 38 HD13 0.27 0.02 -0.06 -0.04 0.88 1.07 1yelA5 THR 39 H 0.03 0.06 0.08 -0.55 8.28 7.91 1yelA5 THR 39 HA 0.06 0.37 1.02 -0.75 4.39 5.08 1yelA5 THR 39 HB 0.04 0.02 0.00 -0.04 4.32 4.33 1yelA5 THR 39 HG23 0.04 -0.01 -0.18 -0.04 1.22 1.03 1yelA5 VAL 40 H 0.06 0.71 0.39 -0.55 8.24 8.85 1yelA5 VAL 40 HA -0.04 0.20 0.87 -0.75 4.13 4.41 1yelA5 VAL 40 HB 0.09 -0.03 -0.13 -0.04 2.12 2.00 1yelA5 VAL 40 HG13 -0.05 0.02 -0.22 -0.04 0.97 0.68 1yelA5 VAL 40 HG23 0.07 -0.02 -0.23 -0.04 0.95 0.72 1yelA5 ASP 41 H -0.10 0.61 0.38 -0.55 8.40 8.75 1yelA5 ASP 41 HA 0.08 0.31 1.32 -0.75 4.63 5.58 1yelA5 ASP 41 HB2 -0.07 -0.02 0.11 -0.04 2.71 2.69 1yelA5 ASP 41 HB3 -0.01 0.02 -0.07 -0.04 2.70 2.59 1yelA5 LEU 42 H 0.21 0.77 0.37 -0.55 8.37 9.17 1yelA5 LEU 42 HA 0.18 0.30 1.10 -0.75 4.35 5.18 1yelA5 LEU 42 HB2 0.57 -0.08 0.16 -0.04 1.64 2.25 1yelA5 LEU 42 HB3 0.52 0.02 -0.03 -0.04 1.64 2.10 1yelA5 LEU 42 HG 0.27 0.02 -0.18 -0.04 1.64 1.71 1yelA5 LEU 42 HD13 0.27 -0.01 -0.14 -0.04 0.93 1.01 1yelA5 LEU 42 HD23 0.30 0.02 -0.19 -0.04 0.89 0.98 1yelA5 LEU 43 H 0.02 0.76 0.41 -0.55 8.37 9.02 1yelA5 LEU 43 HA 0.02 0.20 1.00 -0.75 4.35 4.81 1yelA5 LEU 43 HB2 -0.40 -0.06 0.06 -0.04 1.64 1.20 1yelA5 LEU 43 HB3 -0.01 0.08 -0.02 -0.04 1.64 1.64 1yelA5 LEU 43 HG -0.26 0.01 -0.09 -0.04 1.64 1.25 1yelA5 LEU 43 HD13 -0.07 0.01 -0.17 -0.04 0.93 0.65 1yelA5 LEU 43 HD23 -0.47 -0.02 -0.22 -0.04 0.89 0.14 1yelA5 ASP 44 H 0.00 0.75 0.33 -0.55 8.40 8.93 1yelA5 ASP 44 HA 0.11 0.22 0.97 -0.75 4.63 5.17 1yelA5 ASP 44 HB2 0.28 0.05 -0.10 -0.04 2.71 2.89 1yelA5 ASP 44 HB3 -0.13 0.14 0.08 -0.04 2.70 2.75 1yelA5 TYR 45 H -0.03 0.28 0.25 -0.55 8.29 8.24 1yelA5 TYR 45 HA 0.04 0.11 0.36 -0.75 4.56 4.32 1yelA5 TYR 45 HB2 -0.02 0.04 0.09 -0.04 3.06 3.12 1yelA5 TYR 45 HB3 0.01 0.06 0.17 -0.04 2.98 3.17 1yelA5 TYR 45 HD2 -0.02 0.18 0.07 -0.04 7.15 7.33 1yelA5 TYR 45 HE2 -0.08 -0.03 0.05 -0.04 6.85 6.75 1yelA5 SER 46 H -0.57 0.01 -0.24 -0.55 8.46 7.11 1yelA5 SER 46 HA -0.00 0.19 0.51 -0.75 4.49 4.43 1yelA5 SER 46 HB2 -0.19 -0.00 0.06 -0.04 3.95 3.78 1yelA5 SER 46 HB3 -0.26 -0.06 0.03 -0.04 3.93 3.60 1yelA5 GLY 47 H -0.13 0.29 -0.41 -0.55 8.43 7.64 1yelA5 GLY 47 HA2 -0.07 0.05 0.27 -0.51 4.01 3.74 1yelA5 GLY 47 HA3 -0.09 0.20 0.88 -0.51 4.01 4.48 1yelA5 ARG 48 H -0.24 -0.13 -0.08 -0.55 8.46 7.46 1yelA5 ARG 48 HA -0.44 0.18 0.51 -0.75 4.34 3.83 1yelA5 ARG 48 HB2 -0.46 -0.11 0.02 -0.04 1.90 1.31 1yelA5 ARG 48 HB3 -1.35 0.04 0.03 -0.04 1.80 0.48 1yelA5 ARG 48 HG2 -0.32 0.08 -0.07 -0.04 1.67 1.31 1yelA5 ARG 48 HG3 -0.24 -0.06 -0.13 -0.04 1.67 1.20 1yelA5 ARG 48 HD2 -0.00 -0.07 -0.06 -0.04 3.22 3.05 1yelA5 ARG 48 HD3 -0.09 0.04 -0.07 -0.04 3.22 3.06 1yelA5 SER 49 H -0.87 0.25 0.19 -0.55 8.46 7.48 1yelA5 SER 49 HA -0.14 0.27 0.70 -0.75 4.49 4.56 1yelA5 SER 49 HB2 -0.09 -0.02 -0.03 -0.04 3.95 3.77 1yelA5 SER 49 HB3 -0.14 0.08 -0.03 -0.04 3.93 3.80 1yelA5 TRP 50 H 0.35 0.61 0.31 -0.55 7.97 8.68 1yelA5 TRP 50 HA 0.02 0.20 1.05 -0.75 4.62 5.13 1yelA5 TRP 50 HB2 0.23 -0.04 0.01 -0.04 3.23 3.39 1yelA5 TRP 50 HB3 0.10 0.08 -0.10 -0.04 3.23 3.28 1yelA5 TRP 50 HD1 -0.02 -0.01 -0.15 -0.04 7.22 6.99 1yelA5 TRP 50 HE1 -0.15 0.16 -0.17 -0.04 10.20 10.00 1yelA5 TRP 50 HE3 0.12 0.07 -0.14 -0.04 7.59 7.61 1yelA5 TRP 50 HZ2 -0.35 0.06 -0.08 -0.04 7.44 7.03 1yelA5 TRP 50 HZ3 -0.30 -0.02 -0.22 -0.04 7.13 6.55 1yelA5 TRP 50 HH2 -0.49 0.00 -0.09 -0.04 7.19 6.57 1yelA5 THR 51 H 0.17 0.19 0.17 -0.55 8.28 8.26 1yelA5 THR 51 HA 0.12 0.29 1.13 -0.75 4.39 5.17 1yelA5 THR 51 HB 0.08 -0.03 0.20 -0.04 4.32 4.53 1yelA5 THR 51 HG23 0.05 0.01 -0.08 -0.04 1.22 1.17 1yelA5 VAL 52 H 0.14 0.85 0.41 -0.55 8.24 9.09 1yelA5 VAL 52 HA 0.15 0.16 1.03 -0.75 4.13 4.71 1yelA5 VAL 52 HB 0.17 0.04 -0.11 -0.04 2.12 2.18 1yelA5 VAL 52 HG13 0.26 -0.04 -0.49 -0.04 0.97 0.65 1yelA5 VAL 52 HG23 0.16 0.02 -0.26 -0.04 0.95 0.83 1yelA5 ARG 53 H 0.11 0.71 0.28 -0.55 8.46 9.02 1yelA5 ARG 53 HA 0.09 0.31 1.03 -0.75 4.34 5.01 1yelA5 ARG 53 HB2 0.08 0.02 0.14 -0.04 1.90 2.09 1yelA5 ARG 53 HB3 0.08 -0.20 0.25 -0.04 1.80 1.89 1yelA5 ARG 53 HG2 0.08 -0.09 -0.22 -0.04 1.67 1.39 1yelA5 ARG 53 HG3 0.08 0.30 0.19 -0.04 1.67 2.20 1yelA5 ARG 53 HD2 0.06 0.02 0.07 -0.04 3.22 3.33 1yelA5 ARG 53 HD3 0.05 -0.16 0.06 -0.04 3.22 3.13 1yelA5 MET 54 H 0.10 0.36 0.04 -0.55 8.47 8.42 1yelA5 MET 54 HA 0.09 0.11 0.98 -0.75 4.52 4.95 1yelA5 MET 54 HB2 0.14 -0.07 -0.16 -0.04 2.15 2.02 1yelA5 MET 54 HB3 0.13 0.14 -0.01 -0.04 2.03 2.24 1yelA5 MET 54 HG2 0.11 -0.00 -0.28 -0.04 2.63 2.42 1yelA5 MET 54 HG3 0.10 -0.05 -0.12 -0.04 2.56 2.45 1yelA5 MET 54 HE3 0.22 -0.00 -0.13 -0.04 2.10 2.16 1yelA5 LYS 55 H 0.09 0.62 0.32 -0.55 8.42 8.88 1yelA5 LYS 55 HA 0.10 0.20 0.94 -0.75 4.32 4.80 1yelA5 LYS 55 HB2 0.07 0.02 -0.23 -0.04 1.87 1.69 1yelA5 LYS 55 HB3 0.13 -0.04 0.12 -0.04 1.79 1.96 1yelA5 LYS 55 HG2 0.01 -0.06 -0.09 -0.04 1.46 1.28 1yelA5 LYS 55 HG3 0.04 -0.00 -0.45 -0.04 1.46 1.00 1yelA5 LYS 55 HD2 -0.08 0.02 0.08 -0.04 1.69 1.67 1yelA5 LYS 55 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.62 1yelA5 LYS 55 HE2 -0.09 -0.06 -0.03 -0.04 2.99 2.77 1yelA5 LYS 55 HE3 -0.18 0.09 -0.02 -0.04 2.99 2.84 1yelA5 LYS 56 H 0.06 0.22 0.12 -0.55 8.42 8.26 1yelA5 LYS 56 HA -0.03 0.12 0.89 -0.75 4.32 4.55 1yelA5 LYS 56 HB2 0.03 -0.04 0.25 -0.04 1.87 2.06 1yelA5 LYS 56 HB3 -0.01 0.04 0.03 -0.04 1.79 1.81 1yelA5 LYS 56 HG2 0.09 -0.08 -0.06 -0.04 1.46 1.37 1yelA5 LYS 56 HG3 0.10 0.16 0.03 -0.04 1.46 1.71 1yelA5 LYS 56 HD2 -0.10 -0.06 -0.02 -0.04 1.69 1.47 1yelA5 LYS 56 HD3 -0.07 0.05 -0.04 -0.04 1.68 1.59 1yelA5 LYS 56 HE2 -0.04 -0.18 0.16 -0.04 2.99 2.88 1yelA5 LYS 56 HE3 -0.06 -0.05 0.01 -0.04 2.99 2.85 1yelA5 ARG 57 H -0.00 0.59 0.14 -0.55 8.46 8.63 1yelA5 ARG 57 HA -0.03 0.16 0.98 -0.75 4.34 4.69 1yelA5 ARG 57 HB2 0.07 0.01 -0.25 -0.04 1.90 1.69 1yelA5 ARG 57 HB3 0.38 0.03 0.09 -0.04 1.80 2.25 1yelA5 ARG 57 HG2 0.08 -0.07 -0.14 -0.04 1.67 1.50 1yelA5 ARG 57 HG3 -0.02 0.03 -0.00 -0.04 1.67 1.63 1yelA5 ARG 57 HD2 -0.08 0.01 -0.05 -0.04 3.22 3.06 1yelA5 ARG 57 HD3 -0.17 -0.02 -0.04 -0.04 3.22 2.95 1yelA5 GLY 58 H -0.03 0.21 -0.00 -0.55 8.43 8.06 1yelA5 GLY 58 HA2 -0.02 0.06 0.38 -0.51 4.01 3.92 1yelA5 GLY 58 HA3 0.00 0.01 0.28 -0.51 4.01 3.79 1yelA5 GLU 59 H 0.03 0.25 0.44 -0.55 8.60 8.77 1yelA5 GLU 59 HA -0.03 0.10 0.42 -0.75 4.29 4.03 1yelA5 GLU 59 HB2 0.03 0.02 0.11 -0.04 2.09 2.21 1yelA5 GLU 59 HB3 -0.02 -0.02 0.10 -0.04 1.99 2.01 1yelA5 GLU 59 HG2 -0.00 0.02 0.00 -0.04 2.34 2.32 1yelA5 GLU 59 HG3 0.02 -0.05 0.08 -0.04 2.34 2.34 1yelA5 LYS 60 H -0.05 0.54 0.05 -0.55 8.42 8.41 1yelA5 LYS 60 HA -0.23 0.16 0.79 -0.75 4.32 4.29 1yelA5 LYS 60 HB2 -0.21 0.01 -0.36 -0.04 1.87 1.28 1yelA5 LYS 60 HB3 -0.62 -0.02 -0.08 -0.04 1.79 1.02 1yelA5 LYS 60 HG2 -0.68 0.15 0.07 -0.04 1.46 0.96 1yelA5 LYS 60 HG3 -0.30 -0.01 0.08 -0.04 1.46 1.19 1yelA5 LYS 60 HD2 -0.17 -0.04 -0.03 -0.04 1.69 1.41 1yelA5 LYS 60 HD3 -0.40 -0.03 -0.06 -0.04 1.68 1.15 1yelA5 LYS 60 HE2 -0.27 0.02 0.01 -0.04 2.99 2.70 1yelA5 LYS 60 HE3 -0.18 -0.05 -0.01 -0.04 2.99 2.71 1yelA5 VAL 61 H -0.41 0.24 0.14 -0.55 8.24 7.66 1yelA5 VAL 61 HA -0.20 0.26 1.18 -0.75 4.13 4.62 1yelA5 VAL 61 HB -0.26 -0.06 0.05 -0.04 2.12 1.80 1yelA5 VAL 61 HG13 -0.10 0.01 -0.21 -0.04 0.97 0.63 1yelA5 VAL 61 HG23 -0.24 0.01 -0.08 -0.04 0.95 0.59 1yelA5 PHE 62 H 0.04 0.78 0.36 -0.55 8.34 8.96 1yelA5 PHE 62 HA -0.10 0.12 1.02 -0.75 4.62 4.91 1yelA5 PHE 62 HB2 -0.05 -0.01 0.06 -0.04 3.15 3.12 1yelA5 PHE 62 HB3 -0.06 0.01 -0.09 -0.04 3.06 2.87 1yelA5 PHE 62 HD2 -0.06 0.02 -0.09 -0.04 7.28 7.11 1yelA5 PHE 62 HE2 -0.05 0.04 -0.05 -0.04 7.38 7.29 1yelA5 PHE 62 HZ -0.04 -0.01 -0.06 -0.04 7.32 7.16 1yelA5 LEU 63 H -0.04 0.66 0.27 -0.55 8.37 8.71 1yelA5 LEU 63 HA 0.04 0.22 1.10 -0.75 4.35 4.96 1yelA5 LEU 63 HB2 -0.12 -0.03 -0.03 -0.04 1.64 1.42 1yelA5 LEU 63 HB3 -0.24 0.02 0.24 -0.04 1.64 1.62 1yelA5 LEU 63 HG 0.04 0.04 -0.20 -0.04 1.64 1.48 1yelA5 LEU 63 HD13 -0.19 -0.01 -0.16 -0.04 0.93 0.53 1yelA5 LEU 63 HD23 0.07 0.00 -0.24 -0.04 0.89 0.68 1yelA5 THR 64 H 0.07 0.57 0.12 -0.55 8.28 8.49 1yelA5 THR 64 HA 0.04 0.11 0.80 -0.75 4.39 4.58 1yelA5 THR 64 HB 0.03 0.02 0.11 -0.04 4.32 4.44 1yelA5 THR 64 HG23 0.01 0.01 -0.16 -0.04 1.22 1.03 1yelA5 VAL 65 H 0.07 0.12 0.21 -0.55 8.24 8.09 1yelA5 VAL 65 HA 0.11 0.12 0.46 -0.75 4.13 4.06 1yelA5 VAL 65 HB 0.07 0.01 0.14 -0.04 2.12 2.29 1yelA5 VAL 65 HG13 0.05 0.02 0.08 -0.04 0.97 1.07 1yelA5 VAL 65 HG23 0.06 0.01 0.09 -0.04 0.95 1.08 1yelA5 GLY 66 H 0.11 0.15 0.24 -0.55 8.43 8.38 1yelA5 GLY 66 HA2 0.13 0.08 0.49 -0.51 4.01 4.20 1yelA5 GLY 66 HA3 0.15 0.31 1.16 -0.51 4.01 5.13 1yelA5 TRP 67 H 0.26 0.49 -0.36 -0.55 7.97 7.81 1yelA5 TRP 67 HA -0.11 0.03 0.34 -0.75 4.62 4.14 1yelA5 TRP 67 HB2 -0.10 -0.00 -0.06 -0.04 3.23 3.03 1yelA5 TRP 67 HB3 -0.04 0.38 -0.04 -0.04 3.23 3.49 1yelA5 TRP 67 HD1 -0.04 0.00 -0.76 -0.04 7.22 6.38 1yelA5 TRP 67 HE1 -0.08 0.29 -0.01 -0.04 10.20 10.36 1yelA5 TRP 67 HE3 -0.47 -0.00 -0.11 -0.04 7.59 6.96 1yelA5 TRP 67 HZ2 -0.62 -0.00 -0.13 -0.04 7.44 6.66 1yelA5 TRP 67 HZ3 -0.83 -0.00 -0.13 -0.04 7.13 6.12 1yelA5 TRP 67 HH2 -0.66 -0.01 -0.13 -0.04 7.19 6.36 1yelA5 GLU 68 H 0.13 0.02 -0.35 -0.55 8.60 7.85 1yelA5 GLU 68 HA -0.04 0.23 0.26 -0.75 4.29 3.99 1yelA5 GLU 68 HB2 0.04 0.08 0.10 -0.04 2.09 2.26 1yelA5 GLU 68 HB3 0.09 0.12 0.16 -0.04 1.99 2.33 1yelA5 GLU 68 HG2 0.08 -0.38 0.12 -0.04 2.34 2.12 1yelA5 GLU 68 HG3 0.05 0.09 -0.08 -0.04 2.34 2.36 1yelA5 ASN 69 H 0.00 0.30 -0.37 -0.55 8.53 7.91 1yelA5 ASN 69 HA 0.03 0.10 0.50 -0.75 4.76 4.64 1yelA5 ASN 69 HB2 0.29 0.18 0.13 -0.04 2.88 3.43 1yelA5 ASN 69 HB3 0.34 0.00 0.07 -0.04 2.79 3.17 1yelA5 ASN 69 HD21 0.16 0.02 0.07 -0.04 7.03 7.23 1yelA5 ASN 69 HD22 0.09 -0.01 0.05 -0.04 7.74 7.84 1yelA5 PHE 70 H -0.38 0.20 -0.44 -0.55 8.34 7.17 1yelA5 PHE 70 HA -2.16 0.04 0.34 -0.75 4.62 2.09 1yelA5 PHE 70 HB2 -1.18 -0.02 0.03 -0.04 3.15 1.94 1yelA5 PHE 70 HB3 -1.62 0.26 0.17 -0.04 3.06 1.83 1yelA5 PHE 70 HD2 -1.20 0.03 -0.26 -0.04 7.28 5.81 1yelA5 PHE 70 HE2 -0.30 -0.00 -0.17 -0.04 7.38 6.87 1yelA5 PHE 70 HZ -0.18 -0.03 -0.16 -0.04 7.32 6.92 1yelA5 VAL 71 H -0.72 0.71 0.01 -0.55 8.24 7.69 1yelA5 VAL 71 HA -0.37 -0.00 0.32 -0.75 4.13 3.32 1yelA5 VAL 71 HB -0.52 0.09 0.06 -0.04 2.12 1.71 1yelA5 VAL 71 HG13 -0.09 0.02 0.05 -0.04 0.97 0.91 1yelA5 VAL 71 HG23 0.06 -0.02 0.01 -0.04 0.95 0.95 1yelA5 LYS 72 H -0.18 0.41 -0.24 -0.55 8.42 7.85 1yelA5 LYS 72 HA -0.05 0.06 0.52 -0.75 4.32 4.09 1yelA5 LYS 72 HB2 -0.03 0.05 0.11 -0.04 1.87 1.96 1yelA5 LYS 72 HB3 -0.01 -0.04 0.05 -0.04 1.79 1.75 1yelA5 LYS 72 HG2 -0.04 0.19 0.15 -0.04 1.46 1.73 1yelA5 LYS 72 HG3 -0.00 -0.07 0.04 -0.04 1.46 1.39 1yelA5 LYS 72 HD2 -0.01 -0.02 -0.05 -0.04 1.69 1.57 1yelA5 LYS 72 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 1yelA5 LYS 72 HE2 0.01 -0.02 0.02 -0.04 2.99 2.95 1yelA5 LYS 72 HE3 -0.00 0.01 0.05 -0.04 2.99 3.01 1yelA5 ASP 73 H -0.13 0.31 -0.40 -0.55 8.40 7.63 1yelA5 ASP 73 HA 0.03 0.06 0.41 -0.75 4.63 4.38 1yelA5 ASP 73 HB2 0.29 0.12 0.17 -0.04 2.71 3.26 1yelA5 ASP 73 HB3 0.33 -0.04 0.12 -0.04 2.70 3.07 1yelA5 ASN 74 H -0.25 0.49 -0.09 -0.55 8.53 8.13 1yelA5 ASN 74 HA -0.04 0.12 0.69 -0.75 4.76 4.76 1yelA5 ASN 74 HB2 -0.36 0.08 -0.03 -0.04 2.88 2.53 1yelA5 ASN 74 HB3 -0.11 -0.03 -0.04 -0.04 2.79 2.57 1yelA5 ASN 74 HD21 -0.18 0.01 -0.05 -0.04 7.03 6.77 1yelA5 ASN 74 HD22 -0.19 -0.09 -0.05 -0.04 7.74 7.37 1yelA5 ASN 75 H -0.10 0.08 -0.55 -0.55 8.53 7.42 1yelA5 ASN 75 HA -0.02 0.15 0.42 -0.75 4.76 4.55 1yelA5 ASN 75 HB2 -0.01 0.07 -0.03 -0.04 2.88 2.87 1yelA5 ASN 75 HB3 0.00 0.08 0.19 -0.04 2.79 3.02 1yelA5 ASN 75 HD21 0.02 0.02 0.04 -0.04 7.03 7.07 1yelA5 ASN 75 HD22 0.02 -0.08 -0.09 -0.04 7.74 7.55 1yelA5 LEU 76 H 0.01 0.36 0.14 -0.55 8.37 8.34 1yelA5 LEU 76 HA 0.13 0.22 0.91 -0.75 4.35 4.85 1yelA5 LEU 76 HB2 0.46 -0.02 -0.05 -0.04 1.64 2.00 1yelA5 LEU 76 HB3 0.12 0.14 -0.23 -0.04 1.64 1.62 1yelA5 LEU 76 HG -0.14 0.01 -0.16 -0.04 1.64 1.31 1yelA5 LEU 76 HD13 -0.26 -0.02 -0.14 -0.04 0.93 0.46 1yelA5 LEU 76 HD23 -0.08 -0.01 -0.17 -0.04 0.89 0.59 1yelA5 GLU 77 H 0.20 0.28 0.13 -0.55 8.60 8.67 1yelA5 GLU 77 HA 0.26 0.12 0.72 -0.75 4.29 4.63 1yelA5 GLU 77 HB2 0.02 -0.13 0.13 -0.04 2.09 2.08 1yelA5 GLU 77 HB3 0.08 0.09 -0.16 -0.04 1.99 1.96 1yelA5 GLU 77 HG2 0.05 -0.01 -0.11 -0.04 2.34 2.24 1yelA5 GLU 77 HG3 -0.01 0.13 -0.16 -0.04 2.34 2.25 1yelA5 ASP 78 H -0.08 -0.05 0.22 -0.55 8.40 7.95 1yelA5 ASP 78 HA -0.63 0.23 0.57 -0.75 4.63 4.05 1yelA5 ASP 78 HB2 -0.18 0.05 0.09 -0.04 2.71 2.63 1yelA5 ASP 78 HB3 -0.14 -0.23 0.41 -0.04 2.70 2.70 1yelA5 GLY 79 H -0.43 0.20 0.25 -0.55 8.43 7.91 1yelA5 GLY 79 HA2 -0.27 -0.02 0.39 -0.51 4.01 3.59 1yelA5 GLY 79 HA3 -0.19 0.21 0.87 -0.51 4.01 4.40 1yelA5 LYS 80 H -0.49 0.16 0.15 -0.55 8.42 7.69 1yelA5 LYS 80 HA -0.16 0.20 0.98 -0.75 4.32 4.59 1yelA5 LYS 80 HB2 0.03 -0.05 0.09 -0.04 1.87 1.90 1yelA5 LYS 80 HB3 0.23 0.24 0.24 -0.04 1.79 2.46 1yelA5 LYS 80 HG2 0.04 -0.05 0.01 -0.04 1.46 1.41 1yelA5 LYS 80 HG3 -0.06 0.03 -0.10 -0.04 1.46 1.29 1yelA5 LYS 80 HD2 0.28 -0.18 0.07 -0.04 1.69 1.82 1yelA5 LYS 80 HD3 0.18 0.39 0.04 -0.04 1.68 2.24 1yelA5 LYS 80 HE2 0.05 -0.08 -0.01 -0.04 2.99 2.91 1yelA5 LYS 80 HE3 0.09 0.15 -0.00 -0.04 2.99 3.19 1yelA5 TYR 81 H 0.34 0.73 0.39 -0.55 8.29 9.19 1yelA5 TYR 81 HA 0.14 0.11 0.90 -0.75 4.56 4.96 1yelA5 TYR 81 HB2 0.15 -0.06 0.04 -0.04 3.06 3.16 1yelA5 TYR 81 HB3 0.00 0.02 -0.12 -0.04 2.98 2.84 1yelA5 TYR 81 HD2 0.01 -0.03 -0.08 -0.04 7.15 7.01 1yelA5 TYR 81 HE2 -0.04 0.00 -0.04 -0.04 6.85 6.73 1yelA5 LEU 82 H 0.32 0.48 0.31 -0.55 8.37 8.93 1yelA5 LEU 82 HA 0.17 0.31 1.28 -0.75 4.35 5.35 1yelA5 LEU 82 HB2 -0.35 0.01 -0.01 -0.04 1.64 1.24 1yelA5 LEU 82 HB3 0.11 0.01 -0.05 -0.04 1.64 1.67 1yelA5 LEU 82 HG 0.43 0.02 0.14 -0.04 1.64 2.20 1yelA5 LEU 82 HD13 0.13 -0.04 0.00 -0.04 0.93 0.98 1yelA5 LEU 82 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.76 1yelA5 GLN 83 H -0.06 0.64 0.35 -0.55 8.47 8.85 1yelA5 GLN 83 HA 0.03 0.37 1.15 -0.75 4.36 5.15 1yelA5 GLN 83 HB2 0.28 -0.03 -0.09 -0.04 2.15 2.27 1yelA5 GLN 83 HB3 0.07 -0.04 0.17 -0.04 2.02 2.18 1yelA5 GLN 83 HG2 0.06 0.01 -0.33 -0.04 2.40 2.10 1yelA5 GLN 83 HG3 0.08 -0.00 -0.19 -0.04 2.39 2.23 1yelA5 GLN 83 HE21 0.05 -0.01 -0.15 -0.04 6.97 6.82 1yelA5 GLN 83 HE22 0.07 0.01 -0.09 -0.04 7.69 7.63 1yelA5 PHE 84 H 0.06 0.56 0.31 -0.55 8.34 8.73 1yelA5 PHE 84 HA -0.10 0.29 1.10 -0.75 4.62 5.15 1yelA5 PHE 84 HB2 -0.67 -0.01 0.07 -0.04 3.15 2.50 1yelA5 PHE 84 HB3 -0.95 0.02 -0.14 -0.04 3.06 1.95 1yelA5 PHE 84 HD2 -0.04 0.03 -0.17 -0.04 7.28 7.05 1yelA5 PHE 84 HE2 -0.05 -0.00 -0.15 -0.04 7.38 7.13 1yelA5 PHE 84 HZ -0.10 -0.01 -0.14 -0.04 7.32 7.02 1yelA5 ILE 85 H 0.09 0.78 0.31 -0.55 8.25 8.88 1yelA5 ILE 85 HA 0.07 0.23 0.85 -0.75 4.18 4.57 1yelA5 ILE 85 HB 0.22 -0.11 0.22 -0.04 1.89 2.18 1yelA5 ILE 85 HG12 0.08 0.02 -0.18 -0.04 1.49 1.37 1yelA5 ILE 85 HG13 0.09 0.08 -0.13 -0.04 1.21 1.22 1yelA5 ILE 85 HG23 0.11 0.02 -0.24 -0.04 0.93 0.77 1yelA5 ILE 85 HD13 0.06 -0.01 -0.09 -0.04 0.88 0.79 1yelA5 TYR 86 H 0.22 1.03 0.28 -0.55 8.29 9.26 1yelA5 TYR 86 HA 0.35 0.15 0.87 -0.75 4.56 5.18 1yelA5 TYR 86 HB2 0.02 0.07 0.11 -0.04 3.06 3.22 1yelA5 TYR 86 HB3 -0.24 -0.05 0.02 -0.04 2.98 2.67 1yelA5 TYR 86 HD2 -0.68 0.09 -0.06 -0.04 7.15 6.46 1yelA5 TYR 86 HE2 -0.68 -0.02 -0.07 -0.04 6.85 6.04 1yelA5 ASP 87 H 0.27 0.31 0.13 -0.55 8.40 8.56 1yelA5 ASP 87 HA 0.14 -0.03 1.13 -0.75 4.63 5.12 1yelA5 ASP 87 HB2 0.09 0.08 0.19 -0.04 2.71 3.02 1yelA5 ASP 87 HB3 0.14 -0.04 0.02 -0.04 2.70 2.78 1yelA5 ARG 88 H 0.06 -0.06 -0.26 -0.55 8.46 7.66 1yelA5 ARG 88 HA -0.26 0.00 0.35 -0.75 4.34 3.68 1yelA5 ARG 88 HB2 0.02 0.20 0.42 -0.04 1.90 2.50 1yelA5 ARG 88 HB3 0.03 0.02 0.11 -0.04 1.80 1.92 1yelA5 ARG 88 HG2 -0.02 0.08 -0.00 -0.04 1.67 1.69 1yelA5 ARG 88 HG3 -0.13 -0.05 -0.07 -0.04 1.67 1.39 1yelA5 ARG 88 HD2 0.07 -0.29 -0.56 -0.04 3.22 2.40 1yelA5 ARG 88 HD3 0.04 0.28 -0.17 -0.04 3.22 3.32 1yelA5 ASP 89 H 0.09 0.37 0.20 -0.55 8.40 8.52 1yelA5 ASP 89 HA 0.03 0.17 0.37 -0.75 4.63 4.45 1yelA5 ASP 89 HB2 0.02 0.32 -0.23 -0.04 2.71 2.78 1yelA5 ASP 89 HB3 -0.03 -0.08 -0.10 -0.04 2.70 2.45 1yelA5 ARG 90 H -0.10 0.19 0.12 -0.55 8.46 8.11 1yelA5 ARG 90 HA -0.33 0.24 0.84 -0.75 4.34 4.34 1yelA5 ARG 90 HB2 -0.08 0.07 0.32 -0.04 1.90 2.16 1yelA5 ARG 90 HB3 -0.04 0.05 0.07 -0.04 1.80 1.85 1yelA5 ARG 90 HG2 -0.06 -0.02 0.08 -0.04 1.67 1.63 1yelA5 ARG 90 HG3 -0.10 -0.05 -0.04 -0.04 1.67 1.45 1yelA5 ARG 90 HD2 -0.03 0.24 0.16 -0.04 3.22 3.55 1yelA5 ARG 90 HD3 -0.02 -0.00 0.08 -0.04 3.22 3.24 1yelA5 THR 91 H -0.43 0.12 -0.34 -0.55 8.28 7.08 1yelA5 THR 91 HA -0.33 0.33 1.14 -0.75 4.39 4.78 1yelA5 THR 91 HB -0.21 0.04 -0.03 -0.04 4.32 4.08 1yelA5 THR 91 HG23 -0.11 -0.00 -0.12 -0.04 1.22 0.95 1yelA5 PHE 92 H -0.18 0.67 0.33 -0.55 8.34 8.61 1yelA5 PHE 92 HA 0.03 0.31 1.18 -0.75 4.62 5.39 1yelA5 PHE 92 HB2 0.00 -0.04 -0.01 -0.04 3.15 3.06 1yelA5 PHE 92 HB3 -0.07 0.02 -0.06 -0.04 3.06 2.91 1yelA5 PHE 92 HD2 -0.04 0.05 -0.08 -0.04 7.28 7.17 1yelA5 PHE 92 HE2 0.09 -0.08 -0.07 -0.04 7.38 7.28 1yelA5 PHE 92 HZ 0.37 0.09 -0.02 -0.04 7.32 7.71 1yelA5 TYR 93 H 0.39 0.46 0.31 -0.55 8.29 8.89 1yelA5 TYR 93 HA 0.19 0.21 1.08 -0.75 4.56 5.29 1yelA5 TYR 93 HB2 0.10 -0.04 0.16 -0.04 3.06 3.24 1yelA5 TYR 93 HB3 0.10 0.05 0.01 -0.04 2.98 3.11 1yelA5 TYR 93 HD2 0.09 0.04 -0.06 -0.04 7.15 7.18 1yelA5 TYR 93 HE2 0.04 0.02 -0.10 -0.04 6.85 6.77 1yelA5 VAL 94 H 0.27 0.66 0.35 -0.55 8.24 8.97 1yelA5 VAL 94 HA 0.02 0.38 1.17 -0.75 4.13 4.94 1yelA5 VAL 94 HB 0.26 -0.04 -0.11 -0.04 2.12 2.19 1yelA5 VAL 94 HG13 0.41 0.03 -0.09 -0.04 0.97 1.28 1yelA5 VAL 94 HG23 -0.22 -0.01 -0.19 -0.04 0.95 0.49 1yelA5 ILE 95 H -0.05 0.76 0.39 -0.55 8.25 8.80 1yelA5 ILE 95 HA 0.05 0.10 0.90 -0.75 4.18 4.48 1yelA5 ILE 95 HB -0.11 -0.02 0.12 -0.04 1.89 1.84 1yelA5 ILE 95 HG12 -0.05 0.03 -0.05 -0.04 1.49 1.38 1yelA5 ILE 95 HG13 0.04 -0.01 -0.33 -0.04 1.21 0.87 1yelA5 ILE 95 HG23 -0.53 0.00 -0.13 -0.04 0.93 0.23 1yelA5 ILE 95 HD13 -0.03 0.00 -0.08 -0.04 0.88 0.73 1yelA5 ILE 96 H -0.02 0.17 0.10 -0.55 8.25 7.95 1yelA5 ILE 96 HA 0.08 0.28 1.04 -0.75 4.18 4.82 1yelA5 ILE 96 HB 0.22 -0.04 0.02 -0.04 1.89 2.05 1yelA5 ILE 96 HG12 0.16 0.03 -0.20 -0.04 1.49 1.44 1yelA5 ILE 96 HG13 0.22 -0.11 -0.31 -0.04 1.21 0.98 1yelA5 ILE 96 HG23 0.21 0.02 -0.27 -0.04 0.93 0.85 1yelA5 ILE 96 HD13 0.02 0.01 -0.12 -0.04 0.88 0.75 1yelA5 TYR 97 H 0.31 0.86 0.35 -0.55 8.29 9.26 1yelA5 TYR 97 HA 0.14 0.10 0.89 -0.75 4.56 4.94 1yelA5 TYR 97 HB2 0.39 -0.10 0.27 -0.04 3.06 3.58 1yelA5 TYR 97 HB3 0.20 0.02 0.07 -0.04 2.98 3.23 1yelA5 TYR 97 HD2 0.07 0.07 -0.12 -0.04 7.15 7.13 1yelA5 TYR 97 HE2 -0.03 0.00 -0.15 -0.04 6.85 6.63 1yelA5 GLY 98 H 0.30 0.13 0.09 -0.55 8.43 8.40 1yelA5 GLY 98 HA2 0.13 0.02 0.39 -0.51 4.01 4.04 1yelA5 GLY 98 HA3 0.17 0.18 1.00 -0.51 4.01 4.85 1yelA5 HIS 99 H 0.03 0.13 0.15 -0.55 8.41 8.18 1yelA5 HIS 99 HA 0.08 0.25 0.93 -0.75 4.63 5.14 1yelA5 HIS 99 HB2 0.11 0.07 0.02 -0.04 3.26 3.42 1yelA5 HIS 99 HB3 0.12 0.05 -0.15 -0.04 3.20 3.17 1yelA5 HIS 99 HD2 0.04 -0.16 0.09 -0.04 6.97 6.90 1yelA5 HIS 99 HE1 0.03 -0.01 -0.03 -0.04 7.75 7.70 1yelA5 ASN 100 H 0.11 0.21 0.14 -0.55 8.53 8.43 1yelA5 ASN 100 HA -0.02 0.03 0.53 -0.75 4.76 4.55 1yelA5 ASN 100 HB2 0.03 0.20 0.15 -0.04 2.88 3.21 1yelA5 ASN 100 HB3 0.05 -0.02 0.17 -0.04 2.79 2.95 1yelA5 ASN 100 HD21 0.02 0.04 -0.02 -0.04 7.03 7.03 1yelA5 ASN 100 HD22 0.01 -0.02 -0.09 -0.04 7.74 7.59 1yelA5 MET 101 H -0.05 0.16 0.16 -0.55 8.47 8.19 1yelA5 MET 101 HA 0.01 0.10 0.62 -0.75 4.52 4.49 1yelA5 MET 101 HB2 -0.12 0.04 0.13 -0.04 2.15 2.16 1yelA5 MET 101 HB3 -0.04 -0.00 0.25 -0.04 2.03 2.19 1yelA5 MET 101 HG2 0.01 -0.01 -0.04 -0.04 2.63 2.55 1yelA5 MET 101 HG3 0.01 -0.00 0.02 -0.04 2.56 2.55 1yelA5 MET 101 HE3 0.01 -0.00 0.00 -0.04 2.10 2.07 1yelA5 CYS 102 H 0.07 0.51 0.06 -0.55 8.50 8.59 1yelA5 CYS 102 HA 0.02 0.15 0.34 -0.75 4.58 4.34 1yelA5 CYS 102 HB2 0.02 0.04 -0.09 -0.04 2.97 2.90 1yelA5 CYS 102 HB3 0.01 0.00 0.04 -0.04 2.97 2.98