============================================================================= 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 -7.543 -14.098 -23.949 -99.200 -91.000 PHE 13 1.000 0.242 -18.852 -34.895 -99.200 -91.000 PHE 28 1.000 -7.261 -8.490 -23.021 -99.200 -91.000 TYR 31 0.840 -9.903 -4.714 -18.703 -99.200 -91.000 PHE 32 1.000 -7.379 -2.819 -23.958 -99.200 -91.000 PHE 36 1.000 -6.053 4.753 -35.117 -99.200 -91.000 TYR 45 0.840 11.872 -14.477 -17.882 -99.200 -91.000 TRP 50 1.040 10.264 -10.249 -32.820 -99.200 -91.000 TRP6 50 1.020 10.803 -11.604 -30.972 -99.200 -91.000 PHE 62 1.000 -9.067 -8.944 -36.430 -99.200 -91.000 TRP 67 1.040 1.426 -11.794 -35.217 -99.200 -91.000 TRP6 67 1.020 1.915 -12.272 -32.970 -99.200 -91.000 PHE 70 1.000 6.260 -13.445 -30.871 -99.200 -91.000 TYR 81 0.840 -2.842 -24.360 -27.613 -99.200 -91.000 PHE 84 1.000 -0.548 -12.581 -26.836 -99.200 -91.000 TYR 86 0.840 -2.947 -4.788 -22.219 -99.200 -91.000 PHE 92 1.000 -0.397 -5.678 -26.046 -99.200 -91.000 TYR 93 0.840 6.092 -7.532 -20.174 -99.200 -91.000 TYR 97 0.840 2.123 -22.160 -23.047 -99.200 -91.000 HIS 99 0.900 9.118 -22.214 -25.613 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yelA13 MET 1 H -0.00 0.00 -0.02 -0.55 8.47 7.90 1yelA13 MET 1 HA 0.01 -0.17 0.16 -0.75 4.52 3.76 1yelA13 MET 1 HB2 0.00 -0.03 0.03 -0.04 2.15 2.11 1yelA13 MET 1 HB3 0.00 0.05 0.03 -0.04 2.03 2.07 1yelA13 MET 1 HG2 0.00 -0.05 -0.01 -0.04 2.63 2.54 1yelA13 MET 1 HG3 0.00 -0.01 -0.03 -0.04 2.56 2.49 1yelA13 MET 1 HE3 0.00 0.01 -0.10 -0.04 2.10 1.97 1yelA13 ALA 2 H 0.01 0.04 0.01 -0.55 8.40 7.92 1yelA13 ALA 2 HA 0.02 -0.08 0.38 -0.75 4.34 3.90 1yelA13 ALA 2 HB3 0.02 0.05 0.06 -0.04 1.41 1.49 1yelA13 ASP 3 H 0.03 -0.01 0.02 -0.55 8.40 7.89 1yelA13 ASP 3 HA 0.05 -0.10 0.37 -0.75 4.63 4.20 1yelA13 ASP 3 HB2 0.07 0.25 0.11 -0.04 2.71 3.09 1yelA13 ASP 3 HB3 0.11 0.01 0.03 -0.04 2.70 2.81 1yelA13 THR 4 H 0.02 0.02 0.05 -0.55 8.28 7.82 1yelA13 THR 4 HA -0.01 0.21 0.63 -0.75 4.39 4.46 1yelA13 THR 4 HB 0.00 0.01 0.10 -0.04 4.32 4.39 1yelA13 THR 4 HG23 -0.01 -0.00 -0.03 -0.04 1.22 1.14 1yelA13 GLY 5 H 0.01 0.00 0.02 -0.55 8.43 7.92 1yelA13 GLY 5 HA2 -0.04 0.07 0.15 -0.51 4.01 3.68 1yelA13 GLY 5 HA3 -0.05 0.27 0.81 -0.51 4.01 4.53 1yelA13 GLU 6 H -0.08 0.15 0.15 -0.55 8.60 8.29 1yelA13 GLU 6 HA 0.02 0.01 0.21 -0.75 4.29 3.78 1yelA13 GLU 6 HB2 0.00 -0.03 -0.10 -0.04 2.09 1.92 1yelA13 GLU 6 HB3 0.01 0.14 0.04 -0.04 1.99 2.14 1yelA13 GLU 6 HG2 0.05 0.00 -0.14 -0.04 2.34 2.21 1yelA13 GLU 6 HG3 0.04 -0.05 -0.12 -0.04 2.34 2.17 1yelA13 VAL 7 H 0.11 0.80 0.32 -0.55 8.24 8.91 1yelA13 VAL 7 HA 0.11 0.22 0.94 -0.75 4.13 4.65 1yelA13 VAL 7 HB 0.20 0.00 0.09 -0.04 2.12 2.38 1yelA13 VAL 7 HG13 0.04 0.00 -0.17 -0.04 0.97 0.80 1yelA13 VAL 7 HG23 0.38 0.03 -0.06 -0.04 0.95 1.26 1yelA13 GLN 8 H 0.18 0.24 0.22 -0.55 8.47 8.56 1yelA13 GLN 8 HA 0.25 0.40 1.25 -0.75 4.36 5.50 1yelA13 GLN 8 HB2 0.12 -0.00 -0.15 -0.04 2.15 2.08 1yelA13 GLN 8 HB3 0.11 -0.02 0.06 -0.04 2.02 2.13 1yelA13 GLN 8 HG2 0.11 -0.01 -0.22 -0.04 2.40 2.23 1yelA13 GLN 8 HG3 0.14 0.03 -0.10 -0.04 2.39 2.42 1yelA13 GLN 8 HE21 0.08 -0.00 -0.13 -0.04 6.97 6.88 1yelA13 GLN 8 HE22 0.05 -0.01 -0.08 -0.04 7.69 7.62 1yelA13 PHE 9 H 0.29 0.61 0.40 -0.55 8.34 9.09 1yelA13 PHE 9 HA 0.05 0.17 0.95 -0.75 4.62 5.04 1yelA13 PHE 9 HB2 -0.13 0.04 -0.18 -0.04 3.15 2.83 1yelA13 PHE 9 HB3 -0.12 -0.03 0.03 -0.04 3.06 2.89 1yelA13 PHE 9 HD2 -0.04 -0.00 -0.07 -0.04 7.28 7.13 1yelA13 PHE 9 HE2 -0.04 -0.03 0.01 -0.04 7.38 7.28 1yelA13 PHE 9 HZ -0.04 -0.07 0.07 -0.04 7.32 7.25 1yelA13 MET 10 H -0.89 0.23 0.25 -0.55 8.47 7.51 1yelA13 MET 10 HA -0.02 0.27 1.18 -0.75 4.52 5.20 1yelA13 MET 10 HB2 -0.25 -0.02 0.09 -0.04 2.15 1.93 1yelA13 MET 10 HB3 -0.09 0.03 0.01 -0.04 2.03 1.94 1yelA13 MET 10 HG2 0.03 0.03 -0.10 -0.04 2.63 2.55 1yelA13 MET 10 HG3 -0.07 -0.07 -0.23 -0.04 2.56 2.15 1yelA13 MET 10 HE3 -0.16 0.00 -0.08 -0.04 2.10 1.81 1yelA13 LYS 11 H 0.10 0.72 0.42 -0.55 8.42 9.10 1yelA13 LYS 11 HA -0.02 0.16 0.82 -0.75 4.32 4.53 1yelA13 LYS 11 HB2 0.16 0.06 0.17 -0.04 1.87 2.22 1yelA13 LYS 11 HB3 0.32 -0.01 -0.11 -0.04 1.79 1.94 1yelA13 LYS 11 HG2 0.45 0.03 -0.01 -0.04 1.46 1.88 1yelA13 LYS 11 HG3 0.25 -0.04 -0.26 -0.04 1.46 1.37 1yelA13 LYS 11 HD2 0.13 0.01 -0.02 -0.04 1.69 1.78 1yelA13 LYS 11 HD3 0.25 -0.10 -0.07 -0.04 1.68 1.72 1yelA13 LYS 11 HE2 -0.09 -0.09 0.13 -0.04 2.99 2.91 1yelA13 LYS 11 HE3 0.05 0.12 0.05 -0.04 2.99 3.17 1yelA13 PRO 12 HA 0.18 0.15 0.78 -0.51 4.44 5.04 1yelA13 PRO 12 HB2 0.07 0.00 -0.06 -0.04 2.28 2.26 1yelA13 PRO 12 HB3 0.22 0.05 0.10 -0.04 2.02 2.35 1yelA13 PRO 12 HG2 0.09 0.02 0.08 -0.04 2.03 2.17 1yelA13 PRO 12 HG3 0.15 0.06 0.06 -0.04 2.03 2.26 1yelA13 PRO 12 HD2 0.09 0.08 0.26 -0.04 3.68 4.08 1yelA13 PRO 12 HD3 0.08 0.16 0.26 -0.04 3.65 4.10 1yelA13 PHE 13 H 0.00 0.53 0.33 -0.55 8.34 8.65 1yelA13 PHE 13 HA 0.07 0.11 0.73 -0.75 4.62 4.77 1yelA13 PHE 13 HB2 0.03 0.03 -0.11 -0.04 3.15 3.06 1yelA13 PHE 13 HB3 -0.07 0.05 0.08 -0.04 3.06 3.07 1yelA13 PHE 13 HD2 0.13 -0.09 -0.56 -0.04 7.28 6.71 1yelA13 PHE 13 HE2 0.21 0.01 -0.29 -0.04 7.38 7.27 1yelA13 PHE 13 HZ 0.12 0.11 -0.43 -0.04 7.32 7.08 1yelA13 ILE 14 H -0.36 0.22 0.15 -0.55 8.25 7.71 1yelA13 ILE 14 HA 0.00 0.22 1.04 -0.75 4.18 4.69 1yelA13 ILE 14 HB -0.12 -0.01 0.23 -0.04 1.89 1.94 1yelA13 ILE 14 HG12 -0.02 0.04 0.01 -0.04 1.49 1.48 1yelA13 ILE 14 HG13 -0.00 0.05 -0.02 -0.04 1.21 1.19 1yelA13 ILE 14 HG23 -0.04 -0.08 -0.01 -0.04 0.93 0.77 1yelA13 ILE 14 HD13 -0.01 -0.01 -0.25 -0.04 0.88 0.57 1yelA13 SER 15 H 0.08 0.26 0.13 -0.55 8.46 8.38 1yelA13 SER 15 HA 0.29 0.15 0.14 -0.75 4.49 4.32 1yelA13 SER 15 HB2 0.13 0.14 0.11 -0.04 3.95 4.29 1yelA13 SER 15 HB3 0.22 -0.21 0.16 -0.04 3.93 4.05 1yelA13 GLU 16 H -0.01 -0.04 -0.47 -0.55 8.60 7.53 1yelA13 GLU 16 HA 0.01 0.22 0.64 -0.75 4.29 4.41 1yelA13 GLU 16 HB2 -0.00 0.01 0.04 -0.04 2.09 2.09 1yelA13 GLU 16 HB3 -0.02 -0.05 0.04 -0.04 1.99 1.92 1yelA13 GLU 16 HG2 -0.03 0.02 -0.16 -0.04 2.34 2.13 1yelA13 GLU 16 HG3 -0.01 0.04 0.05 -0.04 2.34 2.38 1yelA13 LYS 17 H -0.09 0.06 -0.10 -0.55 8.42 7.74 1yelA13 LYS 17 HA -0.05 0.25 0.85 -0.75 4.32 4.60 1yelA13 LYS 17 HB2 -0.08 -0.04 0.15 -0.04 1.87 1.85 1yelA13 LYS 17 HB3 -0.06 0.06 0.01 -0.04 1.79 1.75 1yelA13 LYS 17 HG2 -0.08 0.08 -0.10 -0.04 1.46 1.32 1yelA13 LYS 17 HG3 -0.05 -0.11 -0.13 -0.04 1.46 1.13 1yelA13 LYS 17 HD2 -0.00 0.03 -0.05 -0.04 1.69 1.63 1yelA13 LYS 17 HD3 -0.03 0.02 -0.04 -0.04 1.68 1.59 1yelA13 LYS 17 HE2 -0.01 -0.04 0.00 -0.04 2.99 2.89 1yelA13 LYS 17 HE3 -0.01 0.00 0.02 -0.04 2.99 2.96 1yelA13 SER 18 H -0.28 0.52 0.24 -0.55 8.46 8.40 1yelA13 SER 18 HA -0.07 0.56 0.33 -0.75 4.49 4.56 1yelA13 SER 18 HB2 -1.77 0.01 -0.03 -0.04 3.95 2.11 1yelA13 SER 18 HB3 -0.35 0.02 0.08 -0.04 3.93 3.64 1yelA13 SER 19 H 0.01 0.06 -0.85 -0.55 8.46 7.14 1yelA13 SER 19 HA 0.30 0.14 0.63 -0.75 4.49 4.81 1yelA13 SER 19 HB2 0.09 0.06 -0.11 -0.04 3.95 3.95 1yelA13 SER 19 HB3 0.11 -0.02 0.04 -0.04 3.93 4.02 1yelA13 LYS 20 H 0.16 0.30 -0.15 -0.55 8.42 8.17 1yelA13 LYS 20 HA 0.22 0.06 0.64 -0.75 4.32 4.48 1yelA13 LYS 20 HB2 0.09 -0.11 0.07 -0.04 1.87 1.88 1yelA13 LYS 20 HB3 0.08 0.07 -0.16 -0.04 1.79 1.73 1yelA13 LYS 20 HG2 0.03 0.03 -0.17 -0.04 1.46 1.31 1yelA13 LYS 20 HG3 0.02 -0.03 -0.05 -0.04 1.46 1.36 1yelA13 LYS 20 HD2 0.03 -0.02 -0.12 -0.04 1.69 1.55 1yelA13 LYS 20 HD3 0.04 0.08 0.05 -0.04 1.68 1.81 1yelA13 LYS 20 HE2 -0.02 0.33 0.16 -0.04 2.99 3.42 1yelA13 LYS 20 HE3 -0.05 -0.06 0.06 -0.04 2.99 2.90 1yelA13 SER 21 H 0.11 0.48 0.27 -0.55 8.46 8.77 1yelA13 SER 21 HA 0.02 0.52 1.00 -0.75 4.49 5.27 1yelA13 SER 21 HB2 -0.07 -0.05 -0.02 -0.04 3.95 3.76 1yelA13 SER 21 HB3 -0.03 -0.00 -0.12 -0.04 3.93 3.74 1yelA13 LEU 22 H -0.40 0.58 0.28 -0.55 8.37 8.28 1yelA13 LEU 22 HA -0.81 0.12 0.79 -0.75 4.35 3.69 1yelA13 LEU 22 HB2 -1.92 0.03 0.00 -0.04 1.64 -0.30 1yelA13 LEU 22 HB3 -0.74 -0.07 0.08 -0.04 1.64 0.86 1yelA13 LEU 22 HG -1.26 0.01 -0.08 -0.04 1.64 0.27 1yelA13 LEU 22 HD13 -0.95 -0.00 -0.15 -0.04 0.93 -0.21 1yelA13 LEU 22 HD23 -0.68 0.01 -0.35 -0.04 0.89 -0.17 1yelA13 GLU 23 H -0.31 0.16 0.11 -0.55 8.60 8.01 1yelA13 GLU 23 HA -0.19 0.18 0.75 -0.75 4.29 4.27 1yelA13 GLU 23 HB2 0.06 -0.00 -0.03 -0.04 2.09 2.07 1yelA13 GLU 23 HB3 -0.09 -0.02 0.16 -0.04 1.99 2.00 1yelA13 GLU 23 HG2 -0.08 0.05 -0.09 -0.04 2.34 2.19 1yelA13 GLU 23 HG3 0.06 -0.04 -0.04 -0.04 2.34 2.28 1yelA13 ILE 24 H -0.46 0.73 0.32 -0.55 8.25 8.29 1yelA13 ILE 24 HA -0.34 0.19 0.94 -0.75 4.18 4.22 1yelA13 ILE 24 HB -0.30 0.03 0.14 -0.04 1.89 1.72 1yelA13 ILE 24 HG12 -0.51 0.01 -0.17 -0.04 1.49 0.78 1yelA13 ILE 24 HG13 -0.43 -0.02 -0.33 -0.04 1.21 0.39 1yelA13 ILE 24 HG23 -0.12 0.02 -0.16 -0.04 0.93 0.63 1yelA13 ILE 24 HD13 -0.28 -0.01 -0.18 -0.04 0.88 0.38 1yelA13 PRO 25 HA -0.13 0.03 0.39 -0.51 4.44 4.23 1yelA13 PRO 25 HB2 -0.11 -0.15 -0.01 -0.04 2.28 1.97 1yelA13 PRO 25 HB3 -0.05 0.09 0.13 -0.04 2.02 2.15 1yelA13 PRO 25 HG2 -0.65 -0.01 0.09 -0.04 2.03 1.42 1yelA13 PRO 25 HG3 -0.78 0.12 0.08 -0.04 2.03 1.41 1yelA13 PRO 25 HD2 -0.52 0.12 0.22 -0.04 3.68 3.46 1yelA13 PRO 25 HD3 -0.17 0.22 0.14 -0.04 3.65 3.80 1yelA13 LEU 26 H -0.09 0.14 0.22 -0.55 8.37 8.10 1yelA13 LEU 26 HA -0.13 0.47 0.56 -0.75 4.35 4.51 1yelA13 LEU 26 HB2 -0.09 -0.00 0.11 -0.04 1.64 1.62 1yelA13 LEU 26 HB3 -0.05 -0.06 0.15 -0.04 1.64 1.64 1yelA13 LEU 26 HG -0.08 0.01 -0.19 -0.04 1.64 1.34 1yelA13 LEU 26 HD13 -0.04 -0.00 -0.03 -0.04 0.93 0.82 1yelA13 LEU 26 HD23 -0.04 -0.01 -0.17 -0.04 0.89 0.63 1yelA13 GLY 27 H -0.03 0.06 -0.08 -0.55 8.43 7.84 1yelA13 GLY 27 HA2 -0.01 0.12 0.33 -0.51 4.01 3.95 1yelA13 GLY 27 HA3 0.02 0.06 0.27 -0.51 4.01 3.84 1yelA13 PHE 28 H 0.04 0.12 -0.55 -0.55 8.34 7.40 1yelA13 PHE 28 HA 0.00 0.13 0.56 -0.75 4.62 4.55 1yelA13 PHE 28 HB2 -0.38 -0.08 0.03 -0.04 3.15 2.68 1yelA13 PHE 28 HB3 -0.26 0.17 0.03 -0.04 3.06 2.95 1yelA13 PHE 28 HD2 -0.10 0.02 -0.13 -0.04 7.28 7.02 1yelA13 PHE 28 HE2 -0.07 -0.01 -0.12 -0.04 7.38 7.15 1yelA13 PHE 28 HZ 0.18 -0.04 -0.11 -0.04 7.32 7.31 1yelA13 ASN 29 H -0.04 0.35 -0.11 -0.55 8.53 8.18 1yelA13 ASN 29 HA -0.74 0.09 0.48 -0.75 4.76 3.83 1yelA13 ASN 29 HB2 -0.21 -0.11 -0.03 -0.04 2.88 2.49 1yelA13 ASN 29 HB3 -0.19 0.36 0.15 -0.04 2.79 3.07 1yelA13 ASN 29 HD21 -0.19 0.03 -1.08 -0.04 7.03 5.75 1yelA13 ASN 29 HD22 -0.17 0.16 -0.26 -0.04 7.74 7.44 1yelA13 GLU 30 H -0.11 0.54 -0.07 -0.55 8.60 8.42 1yelA13 GLU 30 HA -0.11 0.02 0.32 -0.75 4.29 3.76 1yelA13 GLU 30 HB2 -0.05 0.01 0.07 -0.04 2.09 2.08 1yelA13 GLU 30 HB3 -0.01 0.08 0.03 -0.04 1.99 2.05 1yelA13 GLU 30 HG2 -0.01 0.05 -0.09 -0.04 2.34 2.25 1yelA13 GLU 30 HG3 -0.04 -0.04 0.03 -0.04 2.34 2.25 1yelA13 TYR 31 H 0.00 0.09 -0.91 -0.55 8.29 6.92 1yelA13 TYR 31 HA -0.03 0.01 0.37 -0.75 4.56 4.15 1yelA13 TYR 31 HB2 -0.06 -0.05 0.09 -0.04 3.06 3.01 1yelA13 TYR 31 HB3 -0.15 0.39 0.10 -0.04 2.98 3.28 1yelA13 TYR 31 HD2 -0.11 0.04 0.01 -0.04 7.15 7.05 1yelA13 TYR 31 HE2 -0.08 -0.05 -0.05 -0.04 6.85 6.63 1yelA13 PHE 32 H -0.33 0.39 -0.52 -0.55 8.34 7.33 1yelA13 PHE 32 HA -0.26 0.20 0.78 -0.75 4.62 4.58 1yelA13 PHE 32 HB2 -0.18 0.00 -0.06 -0.04 3.15 2.88 1yelA13 PHE 32 HB3 -0.50 0.01 -0.21 -0.04 3.06 2.32 1yelA13 PHE 32 HD2 -0.09 0.01 -0.12 -0.04 7.28 7.04 1yelA13 PHE 32 HE2 -0.25 -0.03 -0.11 -0.04 7.38 6.96 1yelA13 PHE 32 HZ -0.05 -0.08 -0.11 -0.04 7.32 7.05 1yelA13 PRO 33 HA -0.13 0.09 0.74 -0.51 4.44 4.64 1yelA13 PRO 33 HB2 -0.03 -0.02 -0.06 -0.04 2.28 2.13 1yelA13 PRO 33 HB3 -0.06 -0.02 0.05 -0.04 2.02 1.95 1yelA13 PRO 33 HG2 -0.04 -0.02 0.04 -0.04 2.03 1.96 1yelA13 PRO 33 HG3 -0.07 0.07 -0.01 -0.04 2.03 1.98 1yelA13 PRO 33 HD2 -0.05 0.06 0.17 -0.04 3.68 3.82 1yelA13 PRO 33 HD3 -0.09 0.25 -0.15 -0.04 3.65 3.62 1yelA13 ALA 34 H -0.03 0.26 0.17 -0.55 8.40 8.25 1yelA13 ALA 34 HA 0.02 0.12 0.62 -0.75 4.34 4.35 1yelA13 ALA 34 HB3 0.11 0.02 -0.15 -0.04 1.41 1.35 1yelA13 PRO 35 HA 0.05 0.04 0.68 -0.51 4.44 4.70 1yelA13 PRO 35 HB2 -0.09 0.06 -0.04 -0.04 2.28 2.18 1yelA13 PRO 35 HB3 -0.06 -0.00 0.11 -0.04 2.02 2.03 1yelA13 PRO 35 HG2 -0.03 0.03 0.06 -0.04 2.03 2.05 1yelA13 PRO 35 HG3 -0.01 0.02 0.05 -0.04 2.03 2.05 1yelA13 PRO 35 HD2 0.01 0.10 0.18 -0.04 3.68 3.93 1yelA13 PRO 35 HD3 0.01 0.14 0.14 -0.04 3.65 3.89 1yelA13 PHE 36 H 0.22 0.07 0.18 -0.55 8.34 8.25 1yelA13 PHE 36 HA 0.03 0.09 0.29 -0.75 4.62 4.27 1yelA13 PHE 36 HB2 0.01 -0.20 0.28 -0.04 3.15 3.20 1yelA13 PHE 36 HB3 0.00 0.27 0.32 -0.04 3.06 3.62 1yelA13 PHE 36 HD2 0.01 0.17 0.03 -0.04 7.28 7.46 1yelA13 PHE 36 HE2 0.01 -0.03 0.01 -0.04 7.38 7.33 1yelA13 PHE 36 HZ 0.01 -0.04 0.01 -0.04 7.32 7.26 1yelA13 PRO 37 HA -0.01 0.07 0.68 -0.51 4.44 4.67 1yelA13 PRO 37 HB2 0.12 0.01 -0.08 -0.04 2.28 2.29 1yelA13 PRO 37 HB3 0.08 0.02 0.14 -0.04 2.02 2.22 1yelA13 PRO 37 HG2 0.17 -0.02 -0.04 -0.04 2.03 2.09 1yelA13 PRO 37 HG3 0.13 0.08 0.03 -0.04 2.03 2.23 1yelA13 PRO 37 HD2 0.18 0.06 0.13 -0.04 3.68 4.01 1yelA13 PRO 37 HD3 0.16 0.19 0.16 -0.04 3.65 4.11 1yelA13 ILE 38 H 0.04 0.09 0.22 -0.55 8.25 8.05 1yelA13 ILE 38 HA 0.18 0.23 0.95 -0.75 4.18 4.78 1yelA13 ILE 38 HB 0.05 -0.03 0.14 -0.04 1.89 2.01 1yelA13 ILE 38 HG12 0.03 -0.02 0.02 -0.04 1.49 1.49 1yelA13 ILE 38 HG13 0.11 0.04 -0.02 -0.04 1.21 1.30 1yelA13 ILE 38 HG23 0.08 -0.01 -0.04 -0.04 0.93 0.92 1yelA13 ILE 38 HD13 -0.10 -0.01 -0.02 -0.04 0.88 0.71 1yelA13 THR 39 H 0.08 0.12 0.22 -0.55 8.28 8.15 1yelA13 THR 39 HA 0.09 0.09 0.90 -0.75 4.39 4.72 1yelA13 THR 39 HB 0.07 -0.04 -0.03 -0.04 4.32 4.27 1yelA13 THR 39 HG23 0.09 0.02 -0.13 -0.04 1.22 1.15 1yelA13 VAL 40 H 0.11 0.86 0.43 -0.55 8.24 9.09 1yelA13 VAL 40 HA 0.13 0.14 0.83 -0.75 4.13 4.48 1yelA13 VAL 40 HB 0.31 0.17 0.15 -0.04 2.12 2.71 1yelA13 VAL 40 HG13 0.22 -0.02 -0.15 -0.04 0.97 0.97 1yelA13 VAL 40 HG23 0.05 -0.03 -0.22 -0.04 0.95 0.72 1yelA13 ASP 41 H 0.18 0.41 0.30 -0.55 8.40 8.74 1yelA13 ASP 41 HA 0.15 0.19 1.16 -0.75 4.63 5.38 1yelA13 ASP 41 HB2 0.09 -0.01 -0.08 -0.04 2.71 2.67 1yelA13 ASP 41 HB3 0.08 -0.01 0.08 -0.04 2.70 2.81 1yelA13 LEU 42 H 0.23 0.73 0.33 -0.55 8.37 9.12 1yelA13 LEU 42 HA 0.22 0.23 1.03 -0.75 4.35 5.07 1yelA13 LEU 42 HB2 0.37 -0.06 0.22 -0.04 1.64 2.13 1yelA13 LEU 42 HB3 0.20 0.01 -0.03 -0.04 1.64 1.78 1yelA13 LEU 42 HG 0.19 0.04 -0.11 -0.04 1.64 1.71 1yelA13 LEU 42 HD13 0.14 -0.02 -0.10 -0.04 0.93 0.91 1yelA13 LEU 42 HD23 0.07 0.01 -0.20 -0.04 0.89 0.73 1yelA13 LEU 43 H 0.10 0.79 0.47 -0.55 8.37 9.18 1yelA13 LEU 43 HA 0.20 0.22 1.00 -0.75 4.35 5.02 1yelA13 LEU 43 HB2 -0.16 -0.02 0.09 -0.04 1.64 1.51 1yelA13 LEU 43 HB3 0.23 0.06 -0.01 -0.04 1.64 1.88 1yelA13 LEU 43 HG 0.03 -0.00 -0.07 -0.04 1.64 1.55 1yelA13 LEU 43 HD13 0.07 0.02 -0.12 -0.04 0.93 0.85 1yelA13 LEU 43 HD23 -0.11 -0.05 -0.19 -0.04 0.89 0.50 1yelA13 ASP 44 H 0.27 0.74 0.37 -0.55 8.40 9.22 1yelA13 ASP 44 HA 0.36 0.23 1.00 -0.75 4.63 5.47 1yelA13 ASP 44 HB2 0.67 0.08 0.01 -0.04 2.71 3.42 1yelA13 ASP 44 HB3 0.35 -0.02 0.17 -0.04 2.70 3.16 1yelA13 TYR 45 H 0.33 0.25 0.18 -0.55 8.29 8.50 1yelA13 TYR 45 HA 0.12 0.11 0.31 -0.75 4.56 4.34 1yelA13 TYR 45 HB2 0.08 0.02 0.11 -0.04 3.06 3.23 1yelA13 TYR 45 HB3 0.06 -0.00 0.10 -0.04 2.98 3.11 1yelA13 TYR 45 HD2 0.01 -0.01 -0.08 -0.04 7.15 7.04 1yelA13 TYR 45 HE2 -0.00 0.01 -0.02 -0.04 6.85 6.79 1yelA13 SER 46 H 0.18 0.02 -0.30 -0.55 8.46 7.81 1yelA13 SER 46 HA -0.01 0.17 0.47 -0.75 4.49 4.37 1yelA13 SER 46 HB2 0.10 0.00 0.06 -0.04 3.95 4.07 1yelA13 SER 46 HB3 0.09 -0.05 0.02 -0.04 3.93 3.95 1yelA13 GLY 47 H 0.05 0.44 -0.43 -0.55 8.43 7.95 1yelA13 GLY 47 HA2 -0.00 0.04 0.27 -0.51 4.01 3.81 1yelA13 GLY 47 HA3 -0.03 0.18 0.77 -0.51 4.01 4.42 1yelA13 ARG 48 H 0.05 -0.09 -0.12 -0.55 8.46 7.74 1yelA13 ARG 48 HA -0.22 0.18 0.65 -0.75 4.34 4.19 1yelA13 ARG 48 HB2 0.09 -0.10 0.03 -0.04 1.90 1.87 1yelA13 ARG 48 HB3 -0.78 0.05 0.01 -0.04 1.80 1.04 1yelA13 ARG 48 HG2 -0.00 -0.04 -0.15 -0.04 1.67 1.43 1yelA13 ARG 48 HG3 0.05 0.03 -0.04 -0.04 1.67 1.66 1yelA13 ARG 48 HD2 -0.23 0.02 -0.01 -0.04 3.22 2.96 1yelA13 ARG 48 HD3 -0.15 0.06 -0.11 -0.04 3.22 2.97 1yelA13 SER 49 H -0.53 0.24 0.20 -0.55 8.46 7.82 1yelA13 SER 49 HA 0.12 0.33 0.98 -0.75 4.49 5.16 1yelA13 SER 49 HB2 0.03 -0.02 -0.06 -0.04 3.95 3.86 1yelA13 SER 49 HB3 0.00 0.04 -0.19 -0.04 3.93 3.74 1yelA13 TRP 50 H 0.45 0.70 0.30 -0.55 7.97 8.87 1yelA13 TRP 50 HA 0.09 0.18 1.01 -0.75 4.62 5.15 1yelA13 TRP 50 HB2 0.22 -0.03 0.07 -0.04 3.23 3.45 1yelA13 TRP 50 HB3 0.13 0.04 -0.09 -0.04 3.23 3.27 1yelA13 TRP 50 HD1 0.05 -0.02 -0.13 -0.04 7.22 7.07 1yelA13 TRP 50 HE1 -0.04 0.10 -0.12 -0.04 10.20 10.10 1yelA13 TRP 50 HE3 0.32 0.06 -0.20 -0.04 7.59 7.73 1yelA13 TRP 50 HZ2 -0.11 0.06 -0.06 -0.04 7.44 7.29 1yelA13 TRP 50 HZ3 0.18 -0.03 -0.19 -0.04 7.13 7.05 1yelA13 TRP 50 HH2 -0.07 0.00 -0.08 -0.04 7.19 7.00 1yelA13 THR 51 H 0.17 0.21 0.14 -0.55 8.28 8.24 1yelA13 THR 51 HA 0.16 0.15 0.98 -0.75 4.39 4.92 1yelA13 THR 51 HB 0.09 -0.01 0.18 -0.04 4.32 4.54 1yelA13 THR 51 HG23 0.08 0.01 -0.09 -0.04 1.22 1.18 1yelA13 VAL 52 H 0.16 0.74 0.40 -0.55 8.24 8.99 1yelA13 VAL 52 HA 0.17 0.15 0.82 -0.75 4.13 4.52 1yelA13 VAL 52 HB 0.22 -0.01 -0.17 -0.04 2.12 2.12 1yelA13 VAL 52 HG13 0.29 0.04 -0.48 -0.04 0.97 0.78 1yelA13 VAL 52 HG23 0.12 0.00 -0.24 -0.04 0.95 0.79 1yelA13 ARG 53 H 0.13 0.20 0.04 -0.55 8.46 8.27 1yelA13 ARG 53 HA 0.09 0.13 0.93 -0.75 4.34 4.74 1yelA13 ARG 53 HB2 0.09 0.27 0.17 -0.04 1.90 2.39 1yelA13 ARG 53 HB3 0.07 -0.02 0.02 -0.04 1.80 1.83 1yelA13 ARG 53 HG2 0.08 0.17 0.05 -0.04 1.67 1.93 1yelA13 ARG 53 HG3 0.09 -0.11 -0.09 -0.04 1.67 1.53 1yelA13 ARG 53 HD2 0.06 -0.03 0.03 -0.04 3.22 3.24 1yelA13 ARG 53 HD3 0.06 -0.04 -0.01 -0.04 3.22 3.20 1yelA13 MET 54 H 0.08 0.28 -0.04 -0.55 8.47 8.25 1yelA13 MET 54 HA -0.00 0.02 0.84 -0.75 4.52 4.62 1yelA13 MET 54 HB2 -0.04 -0.04 -0.23 -0.04 2.15 1.80 1yelA13 MET 54 HB3 0.08 -0.00 -0.09 -0.04 2.03 1.97 1yelA13 MET 54 HG2 0.06 0.04 -0.48 -0.04 2.63 2.21 1yelA13 MET 54 HG3 -0.08 -0.02 -0.25 -0.04 2.56 2.17 1yelA13 MET 54 HE3 0.21 0.01 -0.18 -0.04 2.10 2.10 1yelA13 LYS 55 H 0.02 0.38 0.24 -0.55 8.42 8.50 1yelA13 LYS 55 HA 0.15 0.31 1.02 -0.75 4.32 5.04 1yelA13 LYS 55 HB2 -0.02 -0.05 0.11 -0.04 1.87 1.87 1yelA13 LYS 55 HB3 -0.16 0.02 -0.06 -0.04 1.79 1.56 1yelA13 LYS 55 HG2 -0.05 -0.06 -0.02 -0.04 1.46 1.28 1yelA13 LYS 55 HG3 0.14 0.20 0.02 -0.04 1.46 1.78 1yelA13 LYS 55 HD2 0.08 -0.11 -0.84 -0.04 1.69 0.78 1yelA13 LYS 55 HD3 0.03 -0.09 -0.14 -0.04 1.68 1.44 1yelA13 LYS 55 HE2 0.13 0.11 0.03 -0.04 2.99 3.22 1yelA13 LYS 55 HE3 0.07 -0.04 -0.05 -0.04 2.99 2.93 1yelA13 LYS 56 H 0.16 0.20 0.16 -0.55 8.42 8.39 1yelA13 LYS 56 HA -0.04 0.13 0.96 -0.75 4.32 4.61 1yelA13 LYS 56 HB2 0.01 0.00 -0.03 -0.04 1.87 1.81 1yelA13 LYS 56 HB3 0.12 -0.04 0.12 -0.04 1.79 1.95 1yelA13 LYS 56 HG2 -0.01 -0.10 -0.24 -0.04 1.46 1.08 1yelA13 LYS 56 HG3 -0.09 0.11 -0.12 -0.04 1.46 1.32 1yelA13 LYS 56 HD2 -0.17 0.02 -0.04 -0.04 1.69 1.45 1yelA13 LYS 56 HD3 -0.01 0.09 -0.03 -0.04 1.68 1.69 1yelA13 LYS 56 HE2 -0.16 0.04 0.13 -0.04 2.99 2.96 1yelA13 LYS 56 HE3 -0.06 -0.05 0.03 -0.04 2.99 2.87 1yelA13 ARG 57 H -0.06 0.36 0.01 -0.55 8.46 8.21 1yelA13 ARG 57 HA -0.08 0.08 0.75 -0.75 4.34 4.35 1yelA13 ARG 57 HB2 -0.17 0.04 -0.24 -0.04 1.90 1.48 1yelA13 ARG 57 HB3 -0.06 -0.00 0.13 -0.04 1.80 1.83 1yelA13 ARG 57 HG2 -0.06 -0.03 -0.07 -0.04 1.67 1.47 1yelA13 ARG 57 HG3 -0.12 0.02 0.07 -0.04 1.67 1.60 1yelA13 ARG 57 HD2 -0.15 0.01 -0.02 -0.04 3.22 3.02 1yelA13 ARG 57 HD3 -0.07 -0.02 -0.00 -0.04 3.22 3.09 1yelA13 GLY 58 H -0.04 0.16 0.08 -0.55 8.43 8.08 1yelA13 GLY 58 HA2 -0.04 0.04 0.35 -0.51 4.01 3.85 1yelA13 GLY 58 HA3 -0.04 0.13 0.80 -0.51 4.01 4.39 1yelA13 GLU 59 H -0.06 0.10 0.16 -0.55 8.60 8.26 1yelA13 GLU 59 HA -0.11 0.28 0.55 -0.75 4.29 4.26 1yelA13 GLU 59 HB2 -0.06 -0.04 0.10 -0.04 2.09 2.04 1yelA13 GLU 59 HB3 -0.08 0.03 0.14 -0.04 1.99 2.04 1yelA13 GLU 59 HG2 -0.05 -0.08 -0.06 -0.04 2.34 2.11 1yelA13 GLU 59 HG3 -0.05 0.01 -0.01 -0.04 2.34 2.25 1yelA13 LYS 60 H -0.11 0.18 -0.21 -0.55 8.42 7.73 1yelA13 LYS 60 HA -0.23 0.25 1.01 -0.75 4.32 4.60 1yelA13 LYS 60 HB2 -0.43 0.11 0.06 -0.04 1.87 1.58 1yelA13 LYS 60 HB3 -0.16 -0.10 -0.04 -0.04 1.79 1.44 1yelA13 LYS 60 HG2 -0.28 0.05 -0.19 -0.04 1.46 1.00 1yelA13 LYS 60 HG3 -0.08 -0.03 -0.05 -0.04 1.46 1.27 1yelA13 LYS 60 HD2 -0.03 -0.07 0.02 -0.04 1.69 1.58 1yelA13 LYS 60 HD3 -0.04 0.03 0.12 -0.04 1.68 1.75 1yelA13 LYS 60 HE2 0.20 0.05 0.01 -0.04 2.99 3.21 1yelA13 LYS 60 HE3 0.15 -0.02 -0.01 -0.04 2.99 3.07 1yelA13 VAL 61 H -0.37 0.35 0.11 -0.55 8.24 7.78 1yelA13 VAL 61 HA -0.20 0.24 1.07 -0.75 4.13 4.49 1yelA13 VAL 61 HB -0.20 -0.07 -0.00 -0.04 2.12 1.81 1yelA13 VAL 61 HG13 -0.10 0.05 -0.35 -0.04 0.97 0.53 1yelA13 VAL 61 HG23 -0.14 -0.00 -0.21 -0.04 0.95 0.56 1yelA13 PHE 62 H -0.03 0.39 0.23 -0.55 8.34 8.38 1yelA13 PHE 62 HA -0.20 0.41 1.06 -0.75 4.62 5.14 1yelA13 PHE 62 HB2 -0.10 -0.00 0.06 -0.04 3.15 3.07 1yelA13 PHE 62 HB3 -0.13 0.00 -0.12 -0.04 3.06 2.78 1yelA13 PHE 62 HD2 -0.12 0.04 -0.14 -0.04 7.28 7.02 1yelA13 PHE 62 HE2 -0.08 -0.02 -0.09 -0.04 7.38 7.15 1yelA13 PHE 62 HZ -0.07 -0.03 -0.08 -0.04 7.32 7.11 1yelA13 LEU 63 H -0.17 0.69 0.26 -0.55 8.37 8.59 1yelA13 LEU 63 HA -0.05 0.05 1.23 -0.75 4.35 4.83 1yelA13 LEU 63 HB2 -0.35 -0.17 0.21 -0.04 1.64 1.29 1yelA13 LEU 63 HB3 -0.06 0.14 -0.04 -0.04 1.64 1.63 1yelA13 LEU 63 HG -0.17 -0.02 -0.14 -0.04 1.64 1.27 1yelA13 LEU 63 HD13 -0.40 -0.02 -0.25 -0.04 0.93 0.22 1yelA13 LEU 63 HD23 -0.38 -0.01 -0.20 -0.04 0.89 0.26 1yelA13 THR 64 H 0.02 0.20 0.28 -0.55 8.28 8.23 1yelA13 THR 64 HA 0.02 0.03 0.35 -0.75 4.39 4.04 1yelA13 THR 64 HB 0.03 -0.21 0.23 -0.04 4.32 4.33 1yelA13 THR 64 HG23 0.01 0.03 0.05 -0.04 1.22 1.26 1yelA13 VAL 65 H 0.05 0.07 0.19 -0.55 8.24 8.01 1yelA13 VAL 65 HA 0.12 0.13 0.46 -0.75 4.13 4.08 1yelA13 VAL 65 HB 0.06 -0.01 0.11 -0.04 2.12 2.24 1yelA13 VAL 65 HG13 0.04 0.01 0.10 -0.04 0.97 1.08 1yelA13 VAL 65 HG23 0.05 0.01 0.07 -0.04 0.95 1.03 1yelA13 GLY 66 H 0.12 0.10 0.23 -0.55 8.43 8.33 1yelA13 GLY 66 HA2 0.11 0.07 0.48 -0.51 4.01 4.17 1yelA13 GLY 66 HA3 0.14 0.24 0.99 -0.51 4.01 4.87 1yelA13 TRP 67 H 0.29 0.59 -0.07 -0.55 7.97 8.24 1yelA13 TRP 67 HA 0.04 0.05 0.37 -0.75 4.62 4.32 1yelA13 TRP 67 HB2 -0.02 0.00 -0.02 -0.04 3.23 3.15 1yelA13 TRP 67 HB3 0.01 0.33 -0.05 -0.04 3.23 3.48 1yelA13 TRP 67 HD1 0.02 -0.06 -0.91 -0.04 7.22 6.23 1yelA13 TRP 67 HE1 0.06 0.64 -0.12 -0.04 10.20 10.74 1yelA13 TRP 67 HE3 -0.16 0.01 -0.08 -0.04 7.59 7.32 1yelA13 TRP 67 HZ2 0.30 0.02 -0.11 -0.04 7.44 7.61 1yelA13 TRP 67 HZ3 -0.50 0.00 -0.12 -0.04 7.13 6.47 1yelA13 TRP 67 HH2 0.01 0.00 -0.14 -0.04 7.19 7.02 1yelA13 GLU 68 H 0.14 -0.01 -0.39 -0.55 8.60 7.79 1yelA13 GLU 68 HA -0.12 0.21 0.22 -0.75 4.29 3.85 1yelA13 GLU 68 HB2 0.02 0.09 0.08 -0.04 2.09 2.23 1yelA13 GLU 68 HB3 0.07 0.06 0.17 -0.04 1.99 2.26 1yelA13 GLU 68 HG2 0.08 -0.32 0.05 -0.04 2.34 2.11 1yelA13 GLU 68 HG3 0.04 0.11 -0.10 -0.04 2.34 2.35 1yelA13 ASN 69 H 0.02 0.43 -0.42 -0.55 8.53 8.00 1yelA13 ASN 69 HA 0.04 0.06 0.35 -0.75 4.76 4.46 1yelA13 ASN 69 HB2 0.29 0.09 0.10 -0.04 2.88 3.32 1yelA13 ASN 69 HB3 0.40 -0.00 0.06 -0.04 2.79 3.20 1yelA13 ASN 69 HD21 0.21 0.07 0.12 -0.04 7.03 7.40 1yelA13 ASN 69 HD22 0.12 -0.05 0.11 -0.04 7.74 7.88 1yelA13 PHE 70 H -0.31 0.33 -0.34 -0.55 8.34 7.47 1yelA13 PHE 70 HA -1.63 0.07 0.37 -0.75 4.62 2.68 1yelA13 PHE 70 HB2 -0.85 -0.04 0.03 -0.04 3.15 2.25 1yelA13 PHE 70 HB3 -1.38 0.19 0.10 -0.04 3.06 1.93 1yelA13 PHE 70 HD2 -1.24 0.02 -0.19 -0.04 7.28 5.83 1yelA13 PHE 70 HE2 -0.18 0.00 -0.15 -0.04 7.38 7.01 1yelA13 PHE 70 HZ -0.12 -0.01 -0.15 -0.04 7.32 7.00 1yelA13 VAL 71 H -0.62 0.39 -0.09 -0.55 8.24 7.37 1yelA13 VAL 71 HA -0.34 0.01 0.30 -0.75 4.13 3.35 1yelA13 VAL 71 HB -0.35 0.06 0.02 -0.04 2.12 1.80 1yelA13 VAL 71 HG13 -0.09 0.08 0.05 -0.04 0.97 0.97 1yelA13 VAL 71 HG23 0.19 -0.03 -0.01 -0.04 0.95 1.06 1yelA13 LYS 72 H -0.22 0.55 -0.17 -0.55 8.42 8.04 1yelA13 LYS 72 HA -0.10 0.06 0.54 -0.75 4.32 4.07 1yelA13 LYS 72 HB2 -0.06 0.05 0.08 -0.04 1.87 1.91 1yelA13 LYS 72 HB3 -0.04 -0.04 0.04 -0.04 1.79 1.72 1yelA13 LYS 72 HG2 -0.03 -0.03 0.04 -0.04 1.46 1.39 1yelA13 LYS 72 HG3 -0.06 0.12 0.11 -0.04 1.46 1.59 1yelA13 LYS 72 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.60 1yelA13 LYS 72 HD3 -0.00 -0.04 -0.12 -0.04 1.68 1.47 1yelA13 LYS 72 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.96 1yelA13 LYS 72 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 1yelA13 ASP 73 H -0.26 0.28 -0.38 -0.55 8.40 7.49 1yelA13 ASP 73 HA -0.03 0.09 0.58 -0.75 4.63 4.51 1yelA13 ASP 73 HB2 0.21 0.05 0.15 -0.04 2.71 3.09 1yelA13 ASP 73 HB3 -0.22 -0.02 0.17 -0.04 2.70 2.59 1yelA13 ASN 74 H -0.51 0.57 -0.04 -0.55 8.53 8.01 1yelA13 ASN 74 HA -0.21 0.20 0.66 -0.75 4.76 4.65 1yelA13 ASN 74 HB2 -0.70 0.01 -0.02 -0.04 2.88 2.13 1yelA13 ASN 74 HB3 -0.35 -0.05 0.07 -0.04 2.79 2.42 1yelA13 ASN 74 HD21 -1.34 -0.08 -0.06 -0.04 7.03 5.51 1yelA13 ASN 74 HD22 -1.96 -0.03 -0.08 -0.04 7.74 5.63 1yelA13 ASN 75 H -0.22 0.13 -0.54 -0.55 8.53 7.35 1yelA13 ASN 75 HA -0.16 0.16 0.43 -0.75 4.76 4.44 1yelA13 ASN 75 HB2 -0.10 0.01 -0.04 -0.04 2.88 2.71 1yelA13 ASN 75 HB3 -0.10 -0.08 0.05 -0.04 2.79 2.61 1yelA13 ASN 75 HD21 -0.05 -0.01 -0.02 -0.04 7.03 6.91 1yelA13 ASN 75 HD22 -0.06 -0.07 -0.10 -0.04 7.74 7.47 1yelA13 LEU 76 H -0.26 0.25 0.10 -0.55 8.37 7.91 1yelA13 LEU 76 HA -0.38 0.24 0.88 -0.75 4.35 4.35 1yelA13 LEU 76 HB2 -0.68 -0.05 -0.03 -0.04 1.64 0.84 1yelA13 LEU 76 HB3 -1.05 -0.03 -0.04 -0.04 1.64 0.47 1yelA13 LEU 76 HG -0.33 -0.02 -0.29 -0.04 1.64 0.97 1yelA13 LEU 76 HD13 0.09 -0.03 -0.16 -0.04 0.93 0.79 1yelA13 LEU 76 HD23 -0.23 0.05 -0.14 -0.04 0.89 0.52 1yelA13 GLU 77 H -0.48 0.28 0.18 -0.55 8.60 8.03 1yelA13 GLU 77 HA -0.06 0.10 0.56 -0.75 4.29 4.14 1yelA13 GLU 77 HB2 -0.01 -0.11 0.14 -0.04 2.09 2.06 1yelA13 GLU 77 HB3 -0.08 0.11 -0.14 -0.04 1.99 1.84 1yelA13 GLU 77 HG2 -0.14 0.04 -0.09 -0.04 2.34 2.11 1yelA13 GLU 77 HG3 -0.09 0.11 -0.23 -0.04 2.34 2.09 1yelA13 ASP 78 H 0.13 0.09 0.13 -0.55 8.40 8.20 1yelA13 ASP 78 HA 0.18 0.29 0.60 -0.75 4.63 4.94 1yelA13 ASP 78 HB2 0.04 0.07 0.18 -0.04 2.71 2.97 1yelA13 ASP 78 HB3 0.12 -0.35 0.25 -0.04 2.70 2.68 1yelA13 GLY 79 H -0.14 0.23 0.30 -0.55 8.43 8.27 1yelA13 GLY 79 HA2 -0.13 -0.02 0.41 -0.51 4.01 3.76 1yelA13 GLY 79 HA3 -0.08 0.22 0.90 -0.51 4.01 4.54 1yelA13 LYS 80 H -0.19 0.28 0.01 -0.55 8.42 7.97 1yelA13 LYS 80 HA -0.12 0.16 0.91 -0.75 4.32 4.51 1yelA13 LYS 80 HB2 -0.27 0.06 0.22 -0.04 1.87 1.83 1yelA13 LYS 80 HB3 -0.13 0.21 0.27 -0.04 1.79 2.10 1yelA13 LYS 80 HG2 -0.09 -0.02 0.15 -0.04 1.46 1.45 1yelA13 LYS 80 HG3 -0.14 -0.08 -0.11 -0.04 1.46 1.09 1yelA13 LYS 80 HD2 -0.26 -0.41 0.20 -0.04 1.69 1.19 1yelA13 LYS 80 HD3 -0.20 0.20 0.19 -0.04 1.68 1.82 1yelA13 LYS 80 HE2 -0.13 0.21 0.09 -0.04 2.99 3.12 1yelA13 LYS 80 HE3 -0.10 -0.14 0.01 -0.04 2.99 2.72 1yelA13 TYR 81 H 0.16 0.36 0.35 -0.55 8.29 8.61 1yelA13 TYR 81 HA 0.14 0.15 1.11 -0.75 4.56 5.21 1yelA13 TYR 81 HB2 0.05 -0.05 0.04 -0.04 3.06 3.07 1yelA13 TYR 81 HB3 0.05 0.07 0.03 -0.04 2.98 3.09 1yelA13 TYR 81 HD2 -0.02 0.01 -0.11 -0.04 7.15 6.98 1yelA13 TYR 81 HE2 -0.02 0.02 -0.03 -0.04 6.85 6.78 1yelA13 LEU 82 H 0.26 0.65 0.36 -0.55 8.37 9.09 1yelA13 LEU 82 HA 0.03 0.29 1.16 -0.75 4.35 5.08 1yelA13 LEU 82 HB2 0.13 -0.03 -0.00 -0.04 1.64 1.70 1yelA13 LEU 82 HB3 -0.42 0.02 -0.09 -0.04 1.64 1.11 1yelA13 LEU 82 HG 0.15 0.05 -0.17 -0.04 1.64 1.63 1yelA13 LEU 82 HD13 0.38 -0.05 -0.36 -0.04 0.93 0.86 1yelA13 LEU 82 HD23 0.52 -0.00 -0.16 -0.04 0.89 1.20 1yelA13 GLN 83 H -0.13 0.80 0.41 -0.55 8.47 9.00 1yelA13 GLN 83 HA 0.05 0.30 1.30 -0.75 4.36 5.26 1yelA13 GLN 83 HB2 0.09 0.04 0.04 -0.04 2.15 2.28 1yelA13 GLN 83 HB3 0.16 -0.06 0.02 -0.04 2.02 2.10 1yelA13 GLN 83 HG2 -0.02 0.10 0.10 -0.04 2.40 2.53 1yelA13 GLN 83 HG3 0.01 -0.07 0.00 -0.04 2.39 2.29 1yelA13 GLN 83 HE21 0.00 -0.04 -0.06 -0.04 6.97 6.83 1yelA13 GLN 83 HE22 0.05 0.01 -0.07 -0.04 7.69 7.64 1yelA13 PHE 84 H 0.30 0.76 0.40 -0.55 8.34 9.25 1yelA13 PHE 84 HA 0.21 0.37 1.16 -0.75 4.62 5.60 1yelA13 PHE 84 HB2 0.16 -0.04 0.07 -0.04 3.15 3.30 1yelA13 PHE 84 HB3 0.28 0.00 -0.08 -0.04 3.06 3.22 1yelA13 PHE 84 HD2 0.13 0.03 -0.19 -0.04 7.28 7.20 1yelA13 PHE 84 HE2 -0.01 0.01 -0.18 -0.04 7.38 7.16 1yelA13 PHE 84 HZ -0.10 -0.01 -0.16 -0.04 7.32 7.01 1yelA13 ILE 85 H 0.37 0.73 0.38 -0.55 8.25 9.18 1yelA13 ILE 85 HA 0.28 0.30 1.18 -0.75 4.18 5.18 1yelA13 ILE 85 HB 0.31 -0.06 0.20 -0.04 1.89 2.29 1yelA13 ILE 85 HG12 0.13 0.03 -0.08 -0.04 1.49 1.53 1yelA13 ILE 85 HG13 0.16 -0.00 -0.13 -0.04 1.21 1.20 1yelA13 ILE 85 HG23 0.12 0.00 -0.15 -0.04 0.93 0.86 1yelA13 ILE 85 HD13 0.04 -0.00 -0.07 -0.04 0.88 0.81 1yelA13 TYR 86 H 0.34 0.93 0.32 -0.55 8.29 9.33 1yelA13 TYR 86 HA 0.03 0.25 1.09 -0.75 4.56 5.18 1yelA13 TYR 86 HB2 0.23 0.01 -0.16 -0.04 3.06 3.10 1yelA13 TYR 86 HB3 0.28 0.05 0.06 -0.04 2.98 3.33 1yelA13 TYR 86 HD2 -0.42 0.12 -0.03 -0.04 7.15 6.78 1yelA13 TYR 86 HE2 -0.94 0.19 -0.07 -0.04 6.85 5.99 1yelA13 ASP 87 H -0.23 0.37 0.16 -0.55 8.40 8.15 1yelA13 ASP 87 HA -0.13 -0.13 0.60 -0.75 4.63 4.22 1yelA13 ASP 87 HB2 -0.16 -0.00 -0.00 -0.04 2.71 2.51 1yelA13 ASP 87 HB3 -0.12 0.11 0.13 -0.04 2.70 2.78 1yelA13 ARG 88 H -1.70 -0.02 -0.51 -0.55 8.46 5.67 1yelA13 ARG 88 HA -1.61 0.00 0.32 -0.75 4.34 2.30 1yelA13 ARG 88 HB2 -0.31 -0.06 -0.07 -0.04 1.90 1.41 1yelA13 ARG 88 HB3 -0.29 0.25 0.43 -0.04 1.80 2.15 1yelA13 ARG 88 HG2 -0.27 0.01 -0.02 -0.04 1.67 1.34 1yelA13 ARG 88 HG3 -0.45 -0.00 -0.03 -0.04 1.67 1.15 1yelA13 ARG 88 HD2 -0.19 -0.05 -0.06 -0.04 3.22 2.88 1yelA13 ARG 88 HD3 -0.15 0.05 -0.02 -0.04 3.22 3.07 1yelA13 ASP 89 H -0.62 0.33 0.13 -0.55 8.40 7.69 1yelA13 ASP 89 HA -0.15 0.19 0.47 -0.75 4.63 4.39 1yelA13 ASP 89 HB2 -0.22 0.32 -0.49 -0.04 2.71 2.28 1yelA13 ASP 89 HB3 -0.25 -0.13 -0.10 -0.04 2.70 2.18 1yelA13 ARG 90 H -0.06 0.19 0.13 -0.55 8.46 8.17 1yelA13 ARG 90 HA 0.13 0.24 0.81 -0.75 4.34 4.76 1yelA13 ARG 90 HB2 0.04 -0.01 0.10 -0.04 1.90 2.00 1yelA13 ARG 90 HB3 0.11 -0.01 0.27 -0.04 1.80 2.13 1yelA13 ARG 90 HG2 0.05 0.02 0.06 -0.04 1.67 1.77 1yelA13 ARG 90 HG3 0.10 0.07 0.00 -0.04 1.67 1.80 1yelA13 ARG 90 HD2 0.02 0.08 -0.05 -0.04 3.22 3.23 1yelA13 ARG 90 HD3 0.01 -0.14 -0.30 -0.04 3.22 2.76 1yelA13 THR 91 H -0.15 0.00 -0.21 -0.55 8.28 7.38 1yelA13 THR 91 HA 0.01 0.28 0.93 -0.75 4.39 4.86 1yelA13 THR 91 HB -0.10 -0.07 0.09 -0.04 4.32 4.20 1yelA13 THR 91 HG23 -0.26 0.02 -0.10 -0.04 1.22 0.84 1yelA13 PHE 92 H 0.15 0.48 0.33 -0.55 8.34 8.74 1yelA13 PHE 92 HA 0.20 0.22 0.96 -0.75 4.62 5.25 1yelA13 PHE 92 HB2 0.11 -0.00 0.04 -0.04 3.15 3.26 1yelA13 PHE 92 HB3 0.24 0.01 -0.10 -0.04 3.06 3.17 1yelA13 PHE 92 HD2 0.03 0.05 -0.22 -0.04 7.28 7.10 1yelA13 PHE 92 HE2 -0.22 0.02 -0.17 -0.04 7.38 6.96 1yelA13 PHE 92 HZ -0.12 0.05 -0.14 -0.04 7.32 7.06 1yelA13 TYR 93 H 0.43 0.62 0.32 -0.55 8.29 9.10 1yelA13 TYR 93 HA 0.25 0.32 1.12 -0.75 4.56 5.50 1yelA13 TYR 93 HB2 0.18 -0.06 0.23 -0.04 3.06 3.37 1yelA13 TYR 93 HB3 0.18 0.01 0.01 -0.04 2.98 3.14 1yelA13 TYR 93 HD2 0.15 0.11 -0.08 -0.04 7.15 7.28 1yelA13 TYR 93 HE2 0.07 -0.00 -0.11 -0.04 6.85 6.76 1yelA13 VAL 94 H 0.30 0.62 0.28 -0.55 8.24 8.90 1yelA13 VAL 94 HA -0.07 0.25 0.95 -0.75 4.13 4.51 1yelA13 VAL 94 HB 0.16 -0.01 0.05 -0.04 2.12 2.28 1yelA13 VAL 94 HG13 -0.27 -0.01 -0.23 -0.04 0.97 0.42 1yelA13 VAL 94 HG23 0.18 0.01 -0.19 -0.04 0.95 0.90 1yelA13 ILE 95 H -0.11 0.85 0.39 -0.55 8.25 8.82 1yelA13 ILE 95 HA 0.03 0.12 1.03 -0.75 4.18 4.60 1yelA13 ILE 95 HB -0.10 -0.02 0.17 -0.04 1.89 1.90 1yelA13 ILE 95 HG12 -0.02 0.00 -0.04 -0.04 1.49 1.39 1yelA13 ILE 95 HG13 0.04 -0.01 -0.05 -0.04 1.21 1.15 1yelA13 ILE 95 HG23 -0.25 0.00 -0.11 -0.04 0.93 0.53 1yelA13 ILE 95 HD13 0.10 -0.04 -0.30 -0.04 0.88 0.60 1yelA13 ILE 96 H -0.03 0.16 0.11 -0.55 8.25 7.95 1yelA13 ILE 96 HA -0.10 0.20 0.92 -0.75 4.18 4.45 1yelA13 ILE 96 HB -0.11 0.16 -0.08 -0.04 1.89 1.82 1yelA13 ILE 96 HG12 0.06 -0.08 0.07 -0.04 1.49 1.50 1yelA13 ILE 96 HG13 -0.18 -0.03 -0.15 -0.04 1.21 0.80 1yelA13 ILE 96 HG23 0.15 -0.01 -0.17 -0.04 0.93 0.86 1yelA13 ILE 96 HD13 -0.11 0.03 -0.07 -0.04 0.88 0.69 1yelA13 TYR 97 H 0.01 0.83 0.43 -0.55 8.29 9.01 1yelA13 TYR 97 HA -0.26 0.11 0.93 -0.75 4.56 4.58 1yelA13 TYR 97 HB2 0.10 -0.12 0.27 -0.04 3.06 3.26 1yelA13 TYR 97 HB3 0.02 0.01 0.08 -0.04 2.98 3.04 1yelA13 TYR 97 HD2 0.03 0.01 -0.12 -0.04 7.15 7.02 1yelA13 TYR 97 HE2 -0.01 -0.01 -0.11 -0.04 6.85 6.67 1yelA13 GLY 98 H -0.14 0.10 0.11 -0.55 8.43 7.95 1yelA13 GLY 98 HA2 -0.05 0.01 0.36 -0.51 4.01 3.82 1yelA13 GLY 98 HA3 -0.08 0.17 0.83 -0.51 4.01 4.43 1yelA13 HIS 99 H -0.05 0.06 0.06 -0.55 8.41 7.93 1yelA13 HIS 99 HA -0.07 0.18 0.49 -0.75 4.63 4.47 1yelA13 HIS 99 HB2 -0.02 -0.04 0.19 -0.04 3.26 3.35 1yelA13 HIS 99 HB3 -0.04 0.04 -0.03 -0.04 3.20 3.13 1yelA13 HIS 99 HD2 -0.06 -0.00 -0.04 -0.04 6.97 6.82 1yelA13 HIS 99 HE1 -0.05 -0.04 0.07 -0.04 7.75 7.68 1yelA13 ASN 100 H -0.07 0.46 0.16 -0.55 8.53 8.54 1yelA13 ASN 100 HA -0.02 0.00 0.76 -0.75 4.76 4.75 1yelA13 ASN 100 HB2 -0.08 -0.01 0.14 -0.04 2.88 2.88 1yelA13 ASN 100 HB3 -0.10 0.43 0.25 -0.04 2.79 3.33 1yelA13 ASN 100 HD21 -0.04 -0.06 -0.07 -0.04 7.03 6.82 1yelA13 ASN 100 HD22 -0.04 -0.04 -0.02 -0.04 7.74 7.60 1yelA13 MET 101 H -0.00 0.24 0.09 -0.55 8.47 8.25 1yelA13 MET 101 HA -0.01 0.21 0.94 -0.75 4.52 4.89 1yelA13 MET 101 HB2 0.01 0.00 -0.12 -0.04 2.15 2.00 1yelA13 MET 101 HB3 -0.00 -0.01 0.14 -0.04 2.03 2.12 1yelA13 MET 101 HG2 -0.00 0.02 -0.00 -0.04 2.63 2.61 1yelA13 MET 101 HG3 -0.01 -0.03 -0.02 -0.04 2.56 2.46 1yelA13 MET 101 HE3 -0.00 -0.00 -0.04 -0.04 2.10 2.02 1yelA13 CYS 102 H -0.02 0.33 -0.00 -0.55 8.50 8.26 1yelA13 CYS 102 HA -0.01 0.18 0.55 -0.75 4.58 4.55 1yelA13 CYS 102 HB2 -0.02 0.03 -0.29 -0.04 2.97 2.65 1yelA13 CYS 102 HB3 -0.02 0.08 -0.05 -0.04 2.97 2.93