============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TRP 4 1.040 -8.653 5.527 -5.598 -99.200 -91.000 TRP6 4 1.020 -7.730 3.549 -4.705 -99.200 -91.000 PHE 7 1.000 -4.397 3.020 0.111 -99.200 -91.000 HIS 11 0.900 0.067 2.638 1.237 -99.200 -91.000 PHE 29 1.000 6.728 6.268 -1.440 -99.200 -91.000 HIS 30 0.900 10.046 12.105 3.972 -99.200 -91.000 PHE 37 1.000 5.779 0.735 -2.375 -99.200 -91.000 TYR 39 0.840 1.370 -8.140 -8.900 -99.200 -91.000 PHE 64 1.000 -6.511 -8.041 -1.933 -99.200 -91.000 TYR 65 0.840 -0.865 -12.409 -5.352 -99.200 -91.000 TYR 78 0.840 14.217 2.554 2.115 -99.200 -91.000 PHE 87 1.000 -4.926 -4.652 1.426 -99.200 -91.000 HIS 98 0.900 -6.561 8.482 6.492 -99.200 -91.000 PHE 99 1.000 -1.816 -0.648 4.553 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pu3A12 MET 1 HA 0.03 -0.10 0.17 -0.75 4.52 3.86 1pu3A12 MET 1 HB2 -0.01 0.04 0.11 -0.04 2.15 2.25 1pu3A12 MET 1 HB3 -0.00 -0.08 0.04 -0.04 2.03 1.95 1pu3A12 MET 1 HG2 -0.00 0.00 0.01 -0.04 2.63 2.60 1pu3A12 MET 1 HG3 0.01 -0.04 0.02 -0.04 2.56 2.51 1pu3A12 MET 1 HE3 0.01 -0.00 0.01 -0.04 2.10 2.07 1pu3A12 GLN 2 H 0.04 0.16 -0.03 -0.55 8.47 8.09 1pu3A12 GLN 2 HA -0.01 0.14 0.67 -0.75 4.36 4.40 1pu3A12 GLN 2 HB2 0.01 -0.06 0.19 -0.04 2.15 2.26 1pu3A12 GLN 2 HB3 -0.29 0.09 0.15 -0.04 2.02 1.94 1pu3A12 GLN 2 HG2 -0.07 0.09 0.05 -0.04 2.40 2.43 1pu3A12 GLN 2 HG3 -0.01 0.00 -0.28 -0.04 2.39 2.06 1pu3A12 GLN 2 HE21 0.01 0.04 -0.05 -0.04 6.97 6.93 1pu3A12 GLN 2 HE22 0.04 -0.03 -0.01 -0.04 7.69 7.64 1pu3A12 ASP 3 H 0.07 0.12 -0.02 -0.55 8.40 8.02 1pu3A12 ASP 3 HA 0.16 0.29 0.89 -0.75 4.63 5.22 1pu3A12 ASP 3 HB2 0.15 -0.07 0.16 -0.04 2.71 2.90 1pu3A12 ASP 3 HB3 0.10 0.10 -0.15 -0.04 2.70 2.70 1pu3A12 TRP 4 H 0.30 0.20 0.12 -0.55 7.97 8.05 1pu3A12 TRP 4 HA 0.05 0.42 0.36 -0.75 4.62 4.70 1pu3A12 TRP 4 HB2 -0.01 0.08 0.06 -0.04 3.23 3.32 1pu3A12 TRP 4 HB3 0.02 -0.07 0.12 -0.04 3.23 3.27 1pu3A12 TRP 4 HD1 0.02 -0.01 -0.05 -0.04 7.22 7.14 1pu3A12 TRP 4 HE1 0.02 -0.03 -0.05 -0.04 10.20 10.10 1pu3A12 TRP 4 HE3 -0.16 0.39 0.12 -0.04 7.59 7.90 1pu3A12 TRP 4 HZ2 0.04 -0.09 -0.05 -0.04 7.44 7.30 1pu3A12 TRP 4 HZ3 -0.24 0.02 -0.08 -0.04 7.13 6.79 1pu3A12 TRP 4 HH2 0.06 -0.01 0.02 -0.04 7.19 7.22 1pu3A12 LEU 5 H 0.11 0.09 -0.10 -0.55 8.37 7.92 1pu3A12 LEU 5 HA -0.31 0.11 0.43 -0.75 4.35 3.82 1pu3A12 LEU 5 HB2 -0.00 -0.03 0.06 -0.04 1.64 1.63 1pu3A12 LEU 5 HB3 -0.06 0.06 0.01 -0.04 1.64 1.61 1pu3A12 LEU 5 HG 0.01 0.05 0.02 -0.04 1.64 1.68 1pu3A12 LEU 5 HD13 -0.08 0.01 -0.00 -0.04 0.93 0.82 1pu3A12 LEU 5 HD23 0.13 -0.02 0.03 -0.04 0.89 0.99 1pu3A12 THR 6 H 0.02 -0.02 -0.35 -0.55 8.28 7.39 1pu3A12 THR 6 HA -0.08 0.10 0.47 -0.75 4.39 4.12 1pu3A12 THR 6 HB 0.03 -0.17 0.06 -0.04 4.32 4.20 1pu3A12 THR 6 HG23 -0.07 0.10 0.02 -0.04 1.22 1.22 1pu3A12 PHE 7 H 0.15 0.60 -0.09 -0.55 8.34 8.45 1pu3A12 PHE 7 HA 0.08 0.04 0.32 -0.75 4.62 4.31 1pu3A12 PHE 7 HB2 0.16 0.12 -0.06 -0.04 3.15 3.33 1pu3A12 PHE 7 HB3 0.07 0.07 0.10 -0.04 3.06 3.27 1pu3A12 PHE 7 HD2 0.09 0.02 -0.50 -0.04 7.28 6.85 1pu3A12 PHE 7 HE2 0.14 -0.04 -0.38 -0.04 7.38 7.05 1pu3A12 PHE 7 HZ 0.10 -0.03 -0.17 -0.04 7.32 7.18 1pu3A12 GLN 8 H -0.22 0.49 -0.25 -0.55 8.47 7.94 1pu3A12 GLN 8 HA -0.21 -0.01 0.38 -0.75 4.36 3.77 1pu3A12 GLN 8 HB2 -0.42 0.14 0.23 -0.04 2.15 2.06 1pu3A12 GLN 8 HB3 -0.26 -0.00 0.01 -0.04 2.02 1.72 1pu3A12 GLN 8 HG2 -0.55 -0.06 0.07 -0.04 2.40 1.82 1pu3A12 GLN 8 HG3 -1.74 0.12 0.07 -0.04 2.39 0.81 1pu3A12 GLN 8 HE21 -1.31 0.05 -0.15 -0.04 6.97 5.52 1pu3A12 GLN 8 HE22 -0.30 -0.04 -0.03 -0.04 7.69 7.27 1pu3A12 LYS 9 H -0.16 0.39 -0.08 -0.55 8.42 8.01 1pu3A12 LYS 9 HA -0.06 -0.00 0.36 -0.75 4.32 3.86 1pu3A12 LYS 9 HB2 -0.17 0.16 0.14 -0.04 1.87 1.95 1pu3A12 LYS 9 HB3 -0.15 -0.03 0.02 -0.04 1.79 1.59 1pu3A12 LYS 9 HG2 -0.08 -0.06 0.08 -0.04 1.46 1.35 1pu3A12 LYS 9 HG3 -0.12 0.07 0.15 -0.04 1.46 1.52 1pu3A12 LYS 9 HD2 -0.11 0.02 0.03 -0.04 1.69 1.59 1pu3A12 LYS 9 HD3 -0.13 0.00 0.03 -0.04 1.68 1.54 1pu3A12 LYS 9 HE2 -0.07 -0.02 -0.01 -0.04 2.99 2.85 1pu3A12 LYS 9 HE3 -0.07 -0.03 0.01 -0.04 2.99 2.86 1pu3A12 LYS 10 H -0.24 0.26 -0.62 -0.55 8.42 7.27 1pu3A12 LYS 10 HA 0.04 0.06 0.36 -0.75 4.32 4.03 1pu3A12 LYS 10 HB2 -0.57 0.08 0.05 -0.04 1.87 1.39 1pu3A12 LYS 10 HB3 -0.61 -0.06 0.05 -0.04 1.79 1.12 1pu3A12 LYS 10 HG2 -0.61 0.03 -0.02 -0.04 1.46 0.82 1pu3A12 LYS 10 HG3 -0.33 -0.00 0.01 -0.04 1.46 1.09 1pu3A12 LYS 10 HD2 -0.22 -0.00 -0.04 -0.04 1.69 1.39 1pu3A12 LYS 10 HD3 -0.26 -0.04 0.02 -0.04 1.68 1.36 1pu3A12 LYS 10 HE2 -0.22 -0.05 0.05 -0.04 2.99 2.73 1pu3A12 LYS 10 HE3 -0.15 -0.03 0.03 -0.04 2.99 2.79 1pu3A12 HIS 11 H -0.26 0.30 -0.08 -0.55 8.41 7.82 1pu3A12 HIS 11 HA -0.49 0.21 1.02 -0.75 4.63 4.62 1pu3A12 HIS 11 HB2 -0.92 0.08 -0.03 -0.04 3.26 2.36 1pu3A12 HIS 11 HB3 -0.63 -0.11 0.07 -0.04 3.20 2.48 1pu3A12 HIS 11 HD2 -1.36 0.01 -0.06 -0.04 6.97 5.50 1pu3A12 HIS 11 HE1 -0.53 -0.10 0.01 -0.04 7.75 7.08 1pu3A12 ILE 12 H -0.04 0.67 0.23 -0.55 8.25 8.57 1pu3A12 ILE 12 HA 0.08 0.19 0.96 -0.75 4.18 4.65 1pu3A12 ILE 12 HB -0.05 0.04 0.22 -0.04 1.89 2.06 1pu3A12 ILE 12 HG12 0.03 0.02 -0.04 -0.04 1.49 1.45 1pu3A12 ILE 12 HG13 -0.12 -0.10 0.02 -0.04 1.21 0.96 1pu3A12 ILE 12 HG23 0.04 0.00 -0.07 -0.04 0.93 0.86 1pu3A12 ILE 12 HD13 0.25 0.03 -0.19 -0.04 0.88 0.93 1pu3A12 THR 13 H 0.11 0.68 0.38 -0.55 8.28 8.90 1pu3A12 THR 13 HA 0.04 0.18 0.93 -0.75 4.39 4.78 1pu3A12 THR 13 HB 0.01 0.07 -0.19 -0.04 4.32 4.17 1pu3A12 THR 13 HG23 0.12 0.02 -0.29 -0.04 1.22 1.03 1pu3A12 ASN 14 H 0.04 0.15 0.12 -0.55 8.53 8.29 1pu3A12 ASN 14 HA 0.06 0.22 0.75 -0.75 4.76 5.03 1pu3A12 ASN 14 HB2 0.03 0.04 -0.04 -0.04 2.88 2.87 1pu3A12 ASN 14 HB3 0.04 -0.01 0.05 -0.04 2.79 2.84 1pu3A12 ASN 14 HD21 0.05 -0.01 -0.03 -0.04 7.03 7.00 1pu3A12 ASN 14 HD22 0.06 -0.01 0.03 -0.04 7.74 7.78 1pu3A12 THR 15 H 0.14 0.12 -0.18 -0.55 8.28 7.81 1pu3A12 THR 15 HA 0.07 0.23 0.88 -0.75 4.39 4.81 1pu3A12 THR 15 HB 0.00 0.06 -0.16 -0.04 4.32 4.19 1pu3A12 THR 15 HG23 -0.07 -0.02 -0.26 -0.04 1.22 0.83 1pu3A12 ARG 16 H -0.24 0.17 0.06 -0.55 8.46 7.90 1pu3A12 ARG 16 HA -0.25 0.17 0.44 -0.75 4.34 3.95 1pu3A12 ARG 16 HB2 -0.27 -0.03 0.07 -0.04 1.90 1.63 1pu3A12 ARG 16 HB3 -0.22 0.03 -0.03 -0.04 1.80 1.53 1pu3A12 ARG 16 HG2 -1.16 -0.02 -0.04 -0.04 1.67 0.41 1pu3A12 ARG 16 HG3 -0.49 0.02 -0.01 -0.04 1.67 1.15 1pu3A12 ARG 16 HD2 -0.43 0.04 -0.04 -0.04 3.22 2.75 1pu3A12 ARG 16 HD3 -0.78 0.03 -0.03 -0.04 3.22 2.39 1pu3A12 ASP 17 H -0.11 0.04 -0.24 -0.55 8.40 7.55 1pu3A12 ASP 17 HA -0.07 0.22 0.87 -0.75 4.63 4.89 1pu3A12 ASP 17 HB2 -0.07 -0.00 -0.07 -0.04 2.71 2.52 1pu3A12 ASP 17 HB3 -0.07 -0.02 0.13 -0.04 2.70 2.70 1pu3A12 VAL 18 H -0.13 0.25 -0.19 -0.55 8.24 7.61 1pu3A12 VAL 18 HA -0.18 0.04 0.41 -0.75 4.13 3.64 1pu3A12 VAL 18 HB -0.39 0.05 -0.07 -0.04 2.12 1.67 1pu3A12 VAL 18 HG13 -0.49 0.02 -0.06 -0.04 0.97 0.40 1pu3A12 VAL 18 HG23 -0.82 -0.00 -0.28 -0.04 0.95 -0.20 1pu3A12 ASP 19 H -0.16 0.17 0.08 -0.55 8.40 7.95 1pu3A12 ASP 19 HA -0.08 0.13 0.51 -0.75 4.63 4.44 1pu3A12 ASP 19 HB2 -0.08 0.01 0.20 -0.04 2.71 2.80 1pu3A12 ASP 19 HB3 -0.05 -0.04 0.11 -0.04 2.70 2.68 1pu3A12 CYS 20 H -0.09 0.53 0.12 -0.55 8.50 8.51 1pu3A12 CYS 20 HA -0.17 0.09 0.20 -0.75 4.58 3.94 1pu3A12 CYS 20 HB2 0.10 -0.02 -0.03 -0.04 2.97 2.98 1pu3A12 CYS 20 HB3 -0.08 0.07 -0.09 -0.04 2.97 2.82 1pu3A12 ASP 21 H 0.07 0.17 -0.09 -0.55 8.40 8.01 1pu3A12 ASP 21 HA 0.28 0.17 0.15 -0.75 4.63 4.47 1pu3A12 ASP 21 HB2 -0.06 0.25 0.28 -0.04 2.71 3.14 1pu3A12 ASP 21 HB3 -0.01 -0.34 0.22 -0.04 2.70 2.52 1pu3A12 ASN 22 H 0.01 0.11 -0.93 -0.55 8.53 7.16 1pu3A12 ASN 22 HA 0.02 0.23 0.92 -0.75 4.76 5.18 1pu3A12 ASN 22 HB2 -0.01 -0.04 -0.02 -0.04 2.88 2.77 1pu3A12 ASN 22 HB3 -0.02 0.04 0.10 -0.04 2.79 2.86 1pu3A12 ASN 22 HD21 -0.02 -0.03 -0.02 -0.04 7.03 6.91 1pu3A12 ASN 22 HD22 -0.01 0.00 -0.04 -0.04 7.74 7.66 1pu3A12 ILE 23 H -0.03 0.60 0.18 -0.55 8.25 8.44 1pu3A12 ILE 23 HA 0.06 0.06 0.47 -0.75 4.18 4.02 1pu3A12 ILE 23 HB -0.16 0.04 0.05 -0.04 1.89 1.78 1pu3A12 ILE 23 HG12 -0.02 0.00 0.02 -0.04 1.49 1.45 1pu3A12 ILE 23 HG13 -0.08 0.01 0.08 -0.04 1.21 1.19 1pu3A12 ILE 23 HG23 0.14 0.01 -0.10 -0.04 0.93 0.93 1pu3A12 ILE 23 HD13 -0.17 -0.02 -0.04 -0.04 0.88 0.62 1pu3A12 LEU 24 H -0.02 0.81 0.06 -0.55 8.37 8.67 1pu3A12 LEU 24 HA -0.02 0.09 0.31 -0.75 4.35 3.98 1pu3A12 LEU 24 HB2 0.10 0.05 -0.14 -0.04 1.64 1.61 1pu3A12 LEU 24 HB3 -0.21 -0.07 -0.01 -0.04 1.64 1.31 1pu3A12 LEU 24 HG -0.22 0.05 0.07 -0.04 1.64 1.50 1pu3A12 LEU 24 HD13 -0.79 -0.00 -0.21 -0.04 0.93 -0.11 1pu3A12 LEU 24 HD23 -0.85 -0.00 -0.14 -0.04 0.89 -0.15 1pu3A12 SER 25 H 0.11 0.18 -0.75 -0.55 8.46 7.45 1pu3A12 SER 25 HA 0.13 0.06 0.46 -0.75 4.49 4.38 1pu3A12 SER 25 HB2 0.05 -0.06 0.12 -0.04 3.95 4.03 1pu3A12 SER 25 HB3 0.07 0.08 0.05 -0.04 3.93 4.10 1pu3A12 THR 26 H 0.16 0.21 -0.58 -0.55 8.28 7.52 1pu3A12 THR 26 HA 0.06 0.17 0.65 -0.75 4.39 4.52 1pu3A12 THR 26 HB 0.04 -0.13 0.19 -0.04 4.32 4.37 1pu3A12 THR 26 HG23 0.06 0.05 0.06 -0.04 1.22 1.35 1pu3A12 ASN 27 H 0.02 0.19 0.16 -0.55 8.53 8.36 1pu3A12 ASN 27 HA 0.07 0.15 0.41 -0.75 4.76 4.64 1pu3A12 ASN 27 HB2 0.01 -0.00 0.14 -0.04 2.88 2.99 1pu3A12 ASN 27 HB3 -0.02 0.02 0.02 -0.04 2.79 2.77 1pu3A12 ASN 27 HD21 0.03 0.02 0.23 -0.04 7.03 7.27 1pu3A12 ASN 27 HD22 -0.02 0.01 0.03 -0.04 7.74 7.72 1pu3A12 LEU 28 H -0.04 -0.00 -0.44 -0.55 8.37 7.34 1pu3A12 LEU 28 HA -0.25 0.10 0.31 -0.75 4.35 3.76 1pu3A12 LEU 28 HB2 -0.20 -0.07 0.05 -0.04 1.64 1.38 1pu3A12 LEU 28 HB3 -0.33 0.06 -0.02 -0.04 1.64 1.30 1pu3A12 LEU 28 HG -1.41 0.06 -0.11 -0.04 1.64 0.14 1pu3A12 LEU 28 HD13 -0.32 0.00 0.03 -0.04 0.93 0.61 1pu3A12 LEU 28 HD23 -0.18 -0.01 -0.09 -0.04 0.89 0.57 1pu3A12 PHE 29 H 0.02 0.05 -0.47 -0.55 8.34 7.38 1pu3A12 PHE 29 HA -0.19 0.20 0.79 -0.75 4.62 4.67 1pu3A12 PHE 29 HB2 -0.07 0.17 0.12 -0.04 3.15 3.32 1pu3A12 PHE 29 HB3 -0.19 -0.11 0.07 -0.04 3.06 2.78 1pu3A12 PHE 29 HD2 -0.14 0.08 -0.05 -0.04 7.28 7.14 1pu3A12 PHE 29 HE2 -0.22 0.02 -0.07 -0.04 7.38 7.07 1pu3A12 PHE 29 HZ -0.07 0.16 -0.03 -0.04 7.32 7.35 1pu3A12 HIS 30 H 0.13 0.30 0.10 -0.55 8.41 8.39 1pu3A12 HIS 30 HA 0.07 0.08 0.18 -0.75 4.63 4.20 1pu3A12 HIS 30 HB2 0.03 -0.04 0.10 -0.04 3.26 3.31 1pu3A12 HIS 30 HB3 0.01 -0.02 -0.01 -0.04 3.20 3.14 1pu3A12 HIS 30 HD2 -0.02 0.06 -0.34 -0.04 6.97 6.62 1pu3A12 HIS 30 HE1 0.02 -0.08 -0.04 -0.04 7.75 7.61 1pu3A12 CYS 31 H 0.12 0.62 -0.12 -0.55 8.50 8.58 1pu3A12 CYS 31 HA 0.23 -0.03 0.13 -0.75 4.58 4.15 1pu3A12 CYS 31 HB2 0.12 0.17 0.15 -0.04 2.97 3.36 1pu3A12 CYS 31 HB3 0.15 -0.14 0.07 -0.04 2.97 3.01 1pu3A12 LYS 32 H -0.08 0.04 -0.16 -0.55 8.42 7.67 1pu3A12 LYS 32 HA -0.08 0.12 0.64 -0.75 4.32 4.24 1pu3A12 LYS 32 HB2 -0.11 -0.07 0.10 -0.04 1.87 1.75 1pu3A12 LYS 32 HB3 -0.20 0.25 0.11 -0.04 1.79 1.91 1pu3A12 LYS 32 HG2 -0.25 -0.11 -0.10 -0.04 1.46 0.95 1pu3A12 LYS 32 HG3 -0.21 -0.02 -0.45 -0.04 1.46 0.74 1pu3A12 LYS 32 HD2 0.17 0.03 0.04 -0.04 1.69 1.89 1pu3A12 LYS 32 HD3 -0.21 -0.07 -0.11 -0.04 1.68 1.25 1pu3A12 LYS 32 HE2 -0.11 0.28 0.13 -0.04 2.99 3.25 1pu3A12 LYS 32 HE3 -0.07 -0.02 0.06 -0.04 2.99 2.91 1pu3A12 ASP 33 H -0.01 0.15 0.14 -0.55 8.40 8.13 1pu3A12 ASP 33 HA 0.12 0.03 0.28 -0.75 4.63 4.30 1pu3A12 ASP 33 HB2 0.01 -0.01 0.15 -0.04 2.71 2.81 1pu3A12 ASP 33 HB3 0.04 -0.01 0.06 -0.04 2.70 2.74 1pu3A12 LYS 34 H -0.09 0.15 -0.08 -0.55 8.42 7.84 1pu3A12 LYS 34 HA -0.23 0.27 0.61 -0.75 4.32 4.21 1pu3A12 LYS 34 HB2 -0.07 0.04 0.05 -0.04 1.87 1.84 1pu3A12 LYS 34 HB3 -0.03 -0.01 0.01 -0.04 1.79 1.71 1pu3A12 LYS 34 HG2 -0.01 -0.00 -0.09 -0.04 1.46 1.32 1pu3A12 LYS 34 HG3 -0.03 -0.09 -0.01 -0.04 1.46 1.28 1pu3A12 LYS 34 HD2 -0.00 -0.01 -0.08 -0.04 1.69 1.55 1pu3A12 LYS 34 HD3 -0.06 0.02 -0.42 -0.04 1.68 1.18 1pu3A12 LYS 34 HE2 -0.03 0.05 -0.18 -0.04 2.99 2.79 1pu3A12 LYS 34 HE3 0.01 -0.01 -0.09 -0.04 2.99 2.86 1pu3A12 ASN 35 H -0.22 0.80 0.30 -0.55 8.53 8.87 1pu3A12 ASN 35 HA -0.26 0.09 0.70 -0.75 4.76 4.54 1pu3A12 ASN 35 HB2 -0.42 0.03 -0.20 -0.04 2.88 2.25 1pu3A12 ASN 35 HB3 -0.58 -0.09 0.02 -0.04 2.79 2.10 1pu3A12 ASN 35 HD21 -2.33 -0.22 -0.35 -0.04 7.03 4.10 1pu3A12 ASN 35 HD22 -1.41 0.73 0.02 -0.04 7.74 7.04 1pu3A12 THR 36 H -0.29 0.19 0.12 -0.55 8.28 7.75 1pu3A12 THR 36 HA -0.12 0.06 0.91 -0.75 4.39 4.49 1pu3A12 THR 36 HB -0.40 0.01 0.10 -0.04 4.32 3.99 1pu3A12 THR 36 HG23 -0.03 0.01 -0.14 -0.04 1.22 1.02 1pu3A12 PHE 37 H 0.10 0.70 0.43 -0.55 8.34 9.01 1pu3A12 PHE 37 HA -0.15 0.26 0.94 -0.75 4.62 4.92 1pu3A12 PHE 37 HB2 -0.08 -0.02 0.10 -0.04 3.15 3.11 1pu3A12 PHE 37 HB3 -0.06 -0.03 -0.07 -0.04 3.06 2.85 1pu3A12 PHE 37 HD2 -0.15 0.05 -0.16 -0.04 7.28 6.98 1pu3A12 PHE 37 HE2 -0.25 0.02 -0.11 -0.04 7.38 7.00 1pu3A12 PHE 37 HZ -0.85 -0.05 -0.15 -0.04 7.32 6.23 1pu3A12 ILE 38 H 0.10 0.74 0.32 -0.55 8.25 8.86 1pu3A12 ILE 38 HA 0.10 0.12 0.97 -0.75 4.18 4.61 1pu3A12 ILE 38 HB 0.02 0.07 0.16 -0.04 1.89 2.09 1pu3A12 ILE 38 HG12 -0.44 -0.02 -0.21 -0.04 1.49 0.78 1pu3A12 ILE 38 HG13 -0.30 0.03 -0.31 -0.04 1.21 0.60 1pu3A12 ILE 38 HG23 0.11 -0.03 -0.27 -0.04 0.93 0.70 1pu3A12 ILE 38 HD13 -0.54 -0.02 -0.14 -0.04 0.88 0.14 1pu3A12 TYR 39 H 0.32 0.77 0.28 -0.55 8.29 9.11 1pu3A12 TYR 39 HA 0.12 0.28 0.80 -0.75 4.56 5.00 1pu3A12 TYR 39 HB2 0.09 0.05 -0.10 -0.04 3.06 3.06 1pu3A12 TYR 39 HB3 0.23 0.05 0.21 -0.04 2.98 3.44 1pu3A12 TYR 39 HD2 0.14 -0.03 -0.32 -0.04 7.15 6.90 1pu3A12 TYR 39 HE2 -0.03 0.13 -0.17 -0.04 6.85 6.74 1pu3A12 SER 40 H 0.02 0.66 0.24 -0.55 8.46 8.83 1pu3A12 SER 40 HA -0.09 -0.00 0.40 -0.75 4.49 4.05 1pu3A12 SER 40 HB2 0.23 0.01 -0.25 -0.04 3.95 3.90 1pu3A12 SER 40 HB3 0.26 -0.03 -0.00 -0.04 3.93 4.11 1pu3A12 ARG 41 H 0.05 0.08 0.13 -0.55 8.46 8.16 1pu3A12 ARG 41 HA 0.05 0.21 0.64 -0.75 4.34 4.49 1pu3A12 ARG 41 HB2 0.08 -0.05 0.11 -0.04 1.90 2.00 1pu3A12 ARG 41 HB3 0.07 -0.01 0.14 -0.04 1.80 1.97 1pu3A12 ARG 41 HG2 0.01 -0.01 0.08 -0.04 1.67 1.71 1pu3A12 ARG 41 HG3 0.03 0.02 0.05 -0.04 1.67 1.73 1pu3A12 ARG 41 HD2 0.02 0.02 0.02 -0.04 3.22 3.24 1pu3A12 ARG 41 HD3 -0.03 0.02 -0.18 -0.04 3.22 2.98 1pu3A12 PRO 42 HA 0.37 0.14 0.33 -0.51 4.44 4.77 1pu3A12 PRO 42 HB2 0.43 0.04 0.00 -0.04 2.28 2.71 1pu3A12 PRO 42 HB3 0.01 0.09 0.12 -0.04 2.02 2.20 1pu3A12 PRO 42 HG2 0.14 0.00 0.11 -0.04 2.03 2.24 1pu3A12 PRO 42 HG3 0.05 0.10 0.09 -0.04 2.03 2.22 1pu3A12 PRO 42 HD2 0.09 0.05 0.24 -0.04 3.68 4.02 1pu3A12 PRO 42 HD3 0.06 0.24 0.21 -0.04 3.65 4.13 1pu3A12 GLU 43 H 0.18 0.11 -0.23 -0.55 8.60 8.11 1pu3A12 GLU 43 HA 0.14 0.11 0.34 -0.75 4.29 4.13 1pu3A12 GLU 43 HB2 0.10 0.02 0.09 -0.04 2.09 2.25 1pu3A12 GLU 43 HB3 0.07 0.04 -0.01 -0.04 1.99 2.04 1pu3A12 GLU 43 HG2 0.12 0.04 -0.00 -0.04 2.34 2.46 1pu3A12 GLU 43 HG3 0.14 -0.05 0.04 -0.04 2.34 2.43 1pu3A12 PRO 44 HA 0.09 0.08 0.43 -0.51 4.44 4.54 1pu3A12 PRO 44 HB2 0.22 0.11 -0.06 -0.04 2.28 2.51 1pu3A12 PRO 44 HB3 0.15 0.05 0.09 -0.04 2.02 2.26 1pu3A12 PRO 44 HG2 0.11 -0.09 0.11 -0.04 2.03 2.12 1pu3A12 PRO 44 HG3 0.09 0.07 0.07 -0.04 2.03 2.21 1pu3A12 PRO 44 HD2 0.14 -0.02 -0.30 -0.04 3.68 3.46 1pu3A12 PRO 44 HD3 0.09 0.11 0.07 -0.04 3.65 3.88 1pu3A12 VAL 45 H 0.20 0.29 -0.63 -0.55 8.24 7.55 1pu3A12 VAL 45 HA 0.08 0.10 0.57 -0.75 4.13 4.14 1pu3A12 VAL 45 HB 0.43 0.09 0.03 -0.04 2.12 2.63 1pu3A12 VAL 45 HG13 0.32 -0.00 -0.12 -0.04 0.97 1.12 1pu3A12 VAL 45 HG23 0.21 0.05 -0.17 -0.04 0.95 1.00 1pu3A12 LYS 46 H 0.06 0.55 0.07 -0.55 8.42 8.54 1pu3A12 LYS 46 HA -0.71 0.04 0.63 -0.75 4.32 3.52 1pu3A12 LYS 46 HB2 -0.70 0.07 0.18 -0.04 1.87 1.38 1pu3A12 LYS 46 HB3 -0.24 0.03 0.15 -0.04 1.79 1.69 1pu3A12 LYS 46 HG2 -0.52 0.15 0.10 -0.04 1.46 1.15 1pu3A12 LYS 46 HG3 -1.48 -0.08 0.20 -0.04 1.46 0.06 1pu3A12 LYS 46 HD2 -0.50 -0.07 -0.01 -0.04 1.69 1.08 1pu3A12 LYS 46 HD3 -0.23 -0.04 -0.01 -0.04 1.68 1.36 1pu3A12 LYS 46 HE2 -0.36 0.17 -0.04 -0.04 2.99 2.72 1pu3A12 LYS 46 HE3 -0.64 -0.07 -0.03 -0.04 2.99 2.21 1pu3A12 ALA 47 H -0.05 0.43 -0.34 -0.55 8.40 7.90 1pu3A12 ALA 47 HA -0.08 0.02 0.40 -0.75 4.34 3.92 1pu3A12 ALA 47 HB3 0.01 0.06 0.07 -0.04 1.41 1.51 1pu3A12 ILE 48 H -0.06 0.24 -0.67 -0.55 8.25 7.20 1pu3A12 ILE 48 HA -0.05 0.04 0.47 -0.75 4.18 3.89 1pu3A12 ILE 48 HB -0.10 0.16 0.06 -0.04 1.89 1.97 1pu3A12 ILE 48 HG12 -0.04 -0.09 0.06 -0.04 1.49 1.37 1pu3A12 ILE 48 HG13 -0.02 0.12 0.17 -0.04 1.21 1.44 1pu3A12 ILE 48 HG23 -0.14 -0.03 -0.05 -0.04 0.93 0.67 1pu3A12 ILE 48 HD13 -0.37 -0.01 0.05 -0.04 0.88 0.50 1pu3A12 CYS 49 H -0.17 0.31 -0.46 -0.55 8.50 7.63 1pu3A12 CYS 49 HA -0.11 0.15 0.52 -0.75 4.58 4.37 1pu3A12 CYS 49 HB2 -0.29 0.21 -0.29 -0.04 2.97 2.56 1pu3A12 CYS 49 HB3 -0.17 -0.16 -0.24 -0.04 2.97 2.36 1pu3A12 LYS 50 H -0.11 0.20 -0.73 -0.55 8.42 7.23 1pu3A12 LYS 50 HA -0.11 -0.00 0.42 -0.75 4.32 3.87 1pu3A12 LYS 50 HB2 -0.08 -0.05 0.14 -0.04 1.87 1.83 1pu3A12 LYS 50 HB3 -0.06 0.23 0.18 -0.04 1.79 2.10 1pu3A12 LYS 50 HG2 -0.05 -0.01 -0.24 -0.04 1.46 1.12 1pu3A12 LYS 50 HG3 -0.06 -0.05 -0.02 -0.04 1.46 1.29 1pu3A12 LYS 50 HD2 -0.03 0.05 0.03 -0.04 1.69 1.70 1pu3A12 LYS 50 HD3 -0.03 -0.04 -0.03 -0.04 1.68 1.54 1pu3A12 LYS 50 HE2 -0.05 0.02 0.01 -0.04 2.99 2.93 1pu3A12 LYS 50 HE3 -0.02 -0.03 -0.00 -0.04 2.99 2.89 1pu3A12 GLY 51 H -0.08 0.15 0.22 -0.55 8.43 8.17 1pu3A12 GLY 51 HA2 -0.05 -0.04 0.30 -0.51 4.01 3.71 1pu3A12 GLY 51 HA3 -0.05 0.19 0.63 -0.51 4.01 4.27 1pu3A12 ILE 52 H -0.08 0.58 -0.19 -0.55 8.25 8.00 1pu3A12 ILE 52 HA -0.05 0.13 0.79 -0.75 4.18 4.29 1pu3A12 ILE 52 HB -0.08 -0.07 0.06 -0.04 1.89 1.76 1pu3A12 ILE 52 HG12 -0.07 0.07 -0.49 -0.04 1.49 0.95 1pu3A12 ILE 52 HG13 -0.07 0.03 -0.08 -0.04 1.21 1.05 1pu3A12 ILE 52 HG23 -0.05 0.05 -0.10 -0.04 0.93 0.79 1pu3A12 ILE 52 HD13 -0.05 0.01 -0.25 -0.04 0.88 0.55 1pu3A12 ILE 53 H -0.04 0.29 0.07 -0.55 8.25 8.02 1pu3A12 ILE 53 HA -0.04 -0.08 0.66 -0.75 4.18 3.97 1pu3A12 ILE 53 HB -0.03 0.03 0.13 -0.04 1.89 1.99 1pu3A12 ILE 53 HG12 -0.03 0.04 -0.02 -0.04 1.49 1.45 1pu3A12 ILE 53 HG13 -0.03 -0.01 -0.07 -0.04 1.21 1.05 1pu3A12 ILE 53 HG23 -0.02 0.01 -0.09 -0.04 0.93 0.78 1pu3A12 ILE 53 HD13 -0.04 -0.01 -0.27 -0.04 0.88 0.52 1pu3A12 ALA 54 H -0.03 0.06 0.07 -0.55 8.40 7.95 1pu3A12 ALA 54 HA -0.02 0.05 0.59 -0.75 4.34 4.20 1pu3A12 ALA 54 HB3 -0.02 0.02 0.06 -0.04 1.41 1.42 1pu3A12 SER 55 H -0.03 0.05 0.18 -0.55 8.46 8.12 1pu3A12 SER 55 HA -0.04 0.26 0.40 -0.75 4.49 4.35 1pu3A12 SER 55 HB2 -0.04 -0.02 0.15 -0.04 3.95 4.00 1pu3A12 SER 55 HB3 -0.04 -0.03 0.15 -0.04 3.93 3.97 1pu3A12 LYS 56 H -0.05 0.72 0.34 -0.55 8.42 8.88 1pu3A12 LYS 56 HA -0.04 0.07 0.86 -0.75 4.32 4.46 1pu3A12 LYS 56 HB2 -0.04 0.03 -0.21 -0.04 1.87 1.61 1pu3A12 LYS 56 HB3 -0.05 0.02 0.09 -0.04 1.79 1.81 1pu3A12 LYS 56 HG2 -0.04 0.07 -0.39 -0.04 1.46 1.06 1pu3A12 LYS 56 HG3 -0.03 -0.03 -0.01 -0.04 1.46 1.35 1pu3A12 LYS 56 HD2 -0.03 -0.04 -0.05 -0.04 1.69 1.53 1pu3A12 LYS 56 HD3 -0.04 -0.01 -0.08 -0.04 1.68 1.51 1pu3A12 LYS 56 HE2 -0.04 0.04 -0.06 -0.04 2.99 2.89 1pu3A12 LYS 56 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.87 1pu3A12 ASN 57 H -0.04 0.15 0.10 -0.55 8.53 8.19 1pu3A12 ASN 57 HA -0.04 0.13 0.67 -0.75 4.76 4.76 1pu3A12 ASN 57 HB2 -0.04 0.01 0.12 -0.04 2.88 2.94 1pu3A12 ASN 57 HB3 -0.05 -0.01 -0.12 -0.04 2.79 2.57 1pu3A12 ASN 57 HD21 -0.03 0.02 -0.02 -0.04 7.03 6.96 1pu3A12 ASN 57 HD22 -0.03 0.02 -0.05 -0.04 7.74 7.63 1pu3A12 VAL 58 H -0.05 0.72 0.39 -0.55 8.24 8.75 1pu3A12 VAL 58 HA -0.05 0.15 0.99 -0.75 4.13 4.46 1pu3A12 VAL 58 HB -0.06 0.04 0.04 -0.04 2.12 2.10 1pu3A12 VAL 58 HG13 -0.06 0.06 -0.17 -0.04 0.97 0.76 1pu3A12 VAL 58 HG23 -0.08 0.05 -0.04 -0.04 0.95 0.83 1pu3A12 LEU 59 H -0.06 0.19 0.14 -0.55 8.37 8.10 1pu3A12 LEU 59 HA -0.11 0.11 0.84 -0.75 4.35 4.44 1pu3A12 LEU 59 HB2 -0.05 -0.08 0.03 -0.04 1.64 1.49 1pu3A12 LEU 59 HB3 -0.05 0.07 0.09 -0.04 1.64 1.70 1pu3A12 LEU 59 HG -0.04 -0.19 0.06 -0.04 1.64 1.43 1pu3A12 LEU 59 HD13 -0.04 0.14 -0.07 -0.04 0.93 0.91 1pu3A12 LEU 59 HD23 -0.07 0.01 -0.42 -0.04 0.89 0.37 1pu3A12 THR 60 H -0.21 0.20 0.16 -0.55 8.28 7.87 1pu3A12 THR 60 HA -0.13 0.09 0.36 -0.75 4.39 3.96 1pu3A12 THR 60 HB 0.02 -0.08 0.19 -0.04 4.32 4.41 1pu3A12 THR 60 HG23 -0.92 0.10 0.15 -0.04 1.22 0.50 1pu3A12 THR 61 H -0.00 0.13 0.22 -0.55 8.28 8.08 1pu3A12 THR 61 HA -0.02 0.15 0.53 -0.75 4.39 4.29 1pu3A12 THR 61 HB -0.02 -0.01 0.08 -0.04 4.32 4.34 1pu3A12 THR 61 HG23 -0.02 0.02 0.06 -0.04 1.22 1.23 1pu3A12 SER 62 H 0.05 0.06 -0.11 -0.55 8.46 7.91 1pu3A12 SER 62 HA -0.04 0.20 0.81 -0.75 4.49 4.70 1pu3A12 SER 62 HB2 -0.20 0.07 0.02 -0.04 3.95 3.80 1pu3A12 SER 62 HB3 -0.09 0.06 -0.12 -0.04 3.93 3.73 1pu3A12 GLU 63 H -0.07 0.15 0.06 -0.55 8.60 8.19 1pu3A12 GLU 63 HA 0.13 0.09 0.12 -0.75 4.29 3.87 1pu3A12 GLU 63 HB2 -0.04 0.00 -0.06 -0.04 2.09 1.95 1pu3A12 GLU 63 HB3 0.05 0.02 -0.44 -0.04 1.99 1.58 1pu3A12 GLU 63 HG2 0.03 0.14 -0.08 -0.04 2.34 2.39 1pu3A12 GLU 63 HG3 0.04 -0.15 -0.08 -0.04 2.34 2.12 1pu3A12 PHE 64 H 0.39 0.69 0.21 -0.55 8.34 9.08 1pu3A12 PHE 64 HA -0.20 0.18 0.88 -0.75 4.62 4.72 1pu3A12 PHE 64 HB2 0.50 0.06 0.03 -0.04 3.15 3.70 1pu3A12 PHE 64 HB3 0.23 0.01 -0.01 -0.04 3.06 3.24 1pu3A12 PHE 64 HD2 0.05 0.04 -0.09 -0.04 7.28 7.23 1pu3A12 PHE 64 HE2 -0.05 -0.06 -0.08 -0.04 7.38 7.15 1pu3A12 PHE 64 HZ -0.03 0.02 -0.05 -0.04 7.32 7.22 1pu3A12 TYR 65 H 0.10 0.22 0.14 -0.55 8.29 8.19 1pu3A12 TYR 65 HA 0.17 0.07 0.67 -0.75 4.56 4.72 1pu3A12 TYR 65 HB2 0.43 0.13 0.31 -0.04 3.06 3.88 1pu3A12 TYR 65 HB3 0.17 -0.00 0.08 -0.04 2.98 3.18 1pu3A12 TYR 65 HD2 0.23 0.09 0.04 -0.04 7.15 7.47 1pu3A12 TYR 65 HE2 0.08 -0.01 -0.01 -0.04 6.85 6.88 1pu3A12 LEU 66 H 0.23 0.53 0.48 -0.55 8.37 9.07 1pu3A12 LEU 66 HA 0.17 0.14 0.95 -0.75 4.35 4.85 1pu3A12 LEU 66 HB2 0.14 0.09 0.22 -0.04 1.64 2.05 1pu3A12 LEU 66 HB3 0.09 0.01 0.07 -0.04 1.64 1.77 1pu3A12 LEU 66 HG 0.27 0.13 0.02 -0.04 1.64 2.01 1pu3A12 LEU 66 HD13 0.26 -0.01 -0.08 -0.04 0.93 1.05 1pu3A12 LEU 66 HD23 0.10 -0.01 -0.22 -0.04 0.89 0.72 1pu3A12 SER 67 H 0.12 0.79 0.29 -0.55 8.46 9.11 1pu3A12 SER 67 HA 0.06 0.27 0.92 -0.75 4.49 4.99 1pu3A12 SER 67 HB2 0.08 -0.07 0.10 -0.04 3.95 4.02 1pu3A12 SER 67 HB3 0.01 -0.11 0.03 -0.04 3.93 3.82 1pu3A12 ASP 68 H 0.05 0.88 0.32 -0.55 8.40 9.10 1pu3A12 ASP 68 HA 0.02 0.10 0.90 -0.75 4.63 4.90 1pu3A12 ASP 68 HB2 0.03 -0.01 0.03 -0.04 2.71 2.72 1pu3A12 ASP 68 HB3 0.03 -0.01 0.17 -0.04 2.70 2.85 1pu3A12 CYS 69 H 0.01 0.80 0.44 -0.55 8.50 9.20 1pu3A12 CYS 69 HA -0.01 0.24 0.92 -0.75 4.58 4.98 1pu3A12 CYS 69 HB2 -0.05 0.11 0.24 -0.04 2.97 3.23 1pu3A12 CYS 69 HB3 -0.18 -0.06 -0.04 -0.04 2.97 2.65 1pu3A12 ASN 70 H 0.02 0.51 0.34 -0.55 8.53 8.86 1pu3A12 ASN 70 HA -0.04 0.25 1.10 -0.75 4.76 5.31 1pu3A12 ASN 70 HB2 0.03 0.06 0.07 -0.04 2.88 3.00 1pu3A12 ASN 70 HB3 0.00 -0.05 -0.18 -0.04 2.79 2.52 1pu3A12 ASN 70 HD21 0.02 0.03 -0.16 -0.04 7.03 6.87 1pu3A12 ASN 70 HD22 0.03 -0.05 -0.10 -0.04 7.74 7.58 1pu3A12 VAL 71 H 0.13 0.36 0.30 -0.55 8.24 8.48 1pu3A12 VAL 71 HA 0.35 0.07 0.48 -0.75 4.13 4.27 1pu3A12 VAL 71 HB 0.39 0.09 0.14 -0.04 2.12 2.71 1pu3A12 VAL 71 HG13 0.08 0.00 0.04 -0.04 0.97 1.06 1pu3A12 VAL 71 HG23 -0.03 0.00 -0.09 -0.04 0.95 0.79 1pu3A12 THR 72 H -0.02 0.51 0.27 -0.55 8.28 8.49 1pu3A12 THR 72 HA 0.02 0.18 0.76 -0.75 4.39 4.60 1pu3A12 THR 72 HB -0.01 -0.18 0.24 -0.04 4.32 4.33 1pu3A12 THR 72 HG23 0.01 0.01 -0.04 -0.04 1.22 1.16 1pu3A12 SER 73 H -0.02 0.09 0.16 -0.55 8.46 8.14 1pu3A12 SER 73 HA -0.01 0.18 0.60 -0.75 4.49 4.51 1pu3A12 SER 73 HB2 -0.01 0.02 0.08 -0.04 3.95 4.00 1pu3A12 SER 73 HB3 -0.01 0.00 0.08 -0.04 3.93 3.97 1pu3A12 ARG 74 H -0.05 -0.01 -0.03 -0.55 8.46 7.82 1pu3A12 ARG 74 HA -0.04 0.27 0.92 -0.75 4.34 4.73 1pu3A12 ARG 74 HB2 -0.04 -0.00 -0.02 -0.04 1.90 1.80 1pu3A12 ARG 74 HB3 -0.06 -0.09 0.09 -0.04 1.80 1.69 1pu3A12 ARG 74 HG2 -0.09 0.10 -0.31 -0.04 1.67 1.33 1pu3A12 ARG 74 HG3 -0.05 0.04 0.02 -0.04 1.67 1.65 1pu3A12 ARG 74 HD2 -0.04 -0.03 -0.02 -0.04 3.22 3.09 1pu3A12 ARG 74 HD3 -0.06 -0.06 -0.04 -0.04 3.22 3.01 1pu3A12 PRO 75 HA -0.06 0.04 0.33 -0.51 4.44 4.24 1pu3A12 PRO 75 HB2 -0.02 0.08 -0.03 -0.04 2.28 2.26 1pu3A12 PRO 75 HB3 -0.01 0.05 0.08 -0.04 2.02 2.10 1pu3A12 PRO 75 HG2 -0.03 0.02 0.09 -0.04 2.03 2.07 1pu3A12 PRO 75 HG3 -0.01 0.05 0.08 -0.04 2.03 2.11 1pu3A12 PRO 75 HD2 -0.04 0.05 0.23 -0.04 3.68 3.88 1pu3A12 PRO 75 HD3 -0.02 0.22 0.19 -0.04 3.65 3.99 1pu3A12 CYS 76 H -0.18 0.19 0.09 -0.55 8.50 8.05 1pu3A12 CYS 76 HA -0.42 0.04 0.18 -0.75 4.58 3.63 1pu3A12 CYS 76 HB2 -0.02 0.02 -0.18 -0.04 2.97 2.75 1pu3A12 CYS 76 HB3 -0.10 0.18 0.04 -0.04 2.97 3.05 1pu3A12 LYS 77 H -0.43 0.32 -0.66 -0.55 8.42 7.09 1pu3A12 LYS 77 HA -0.33 0.12 0.94 -0.75 4.32 4.30 1pu3A12 LYS 77 HB2 -0.16 0.07 0.06 -0.04 1.87 1.79 1pu3A12 LYS 77 HB3 -0.13 -0.05 -0.02 -0.04 1.79 1.55 1pu3A12 LYS 77 HG2 -0.14 0.14 -0.27 -0.04 1.46 1.15 1pu3A12 LYS 77 HG3 -0.09 -0.06 -0.06 -0.04 1.46 1.21 1pu3A12 LYS 77 HD2 -0.12 0.10 0.07 -0.04 1.69 1.69 1pu3A12 LYS 77 HD3 -0.07 0.01 -0.04 -0.04 1.68 1.53 1pu3A12 LYS 77 HE2 -0.06 -0.02 -0.01 -0.04 2.99 2.86 1pu3A12 LYS 77 HE3 -0.07 -0.02 0.01 -0.04 2.99 2.87 1pu3A12 TYR 78 H -0.10 0.12 0.11 -0.55 8.29 7.86 1pu3A12 TYR 78 HA -0.02 0.32 0.88 -0.75 4.56 4.99 1pu3A12 TYR 78 HB2 -0.05 -0.24 -0.15 -0.04 3.06 2.59 1pu3A12 TYR 78 HB3 -0.03 0.09 -0.18 -0.04 2.98 2.82 1pu3A12 TYR 78 HD2 -0.04 -0.05 -0.69 -0.04 7.15 6.33 1pu3A12 TYR 78 HE2 -0.03 0.01 -0.21 -0.04 6.85 6.57 1pu3A12 LYS 79 H 0.12 0.70 0.33 -0.55 8.42 9.02 1pu3A12 LYS 79 HA 0.03 0.10 0.97 -0.75 4.32 4.66 1pu3A12 LYS 79 HB2 0.02 -0.03 0.04 -0.04 1.87 1.85 1pu3A12 LYS 79 HB3 0.04 0.07 0.08 -0.04 1.79 1.93 1pu3A12 LYS 79 HG2 0.02 0.21 -0.16 -0.04 1.46 1.48 1pu3A12 LYS 79 HG3 0.01 -0.09 0.14 -0.04 1.46 1.47 1pu3A12 LYS 79 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 1pu3A12 LYS 79 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 1pu3A12 LYS 79 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.93 1pu3A12 LYS 79 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1pu3A12 LEU 80 H 0.00 0.11 0.18 -0.55 8.37 8.12 1pu3A12 LEU 80 HA 0.00 0.18 0.74 -0.75 4.35 4.52 1pu3A12 LEU 80 HB2 -0.03 0.01 0.06 -0.04 1.64 1.64 1pu3A12 LEU 80 HB3 -0.02 -0.01 0.07 -0.04 1.64 1.63 1pu3A12 LEU 80 HG -0.06 -0.14 0.02 -0.04 1.64 1.41 1pu3A12 LEU 80 HD13 -0.02 0.05 -0.17 -0.04 0.93 0.75 1pu3A12 LEU 80 HD23 -0.03 -0.02 -0.12 -0.04 0.89 0.68 1pu3A12 LYS 81 H 0.02 0.20 0.09 -0.55 8.42 8.17 1pu3A12 LYS 81 HA 0.02 0.14 0.98 -0.75 4.32 4.70 1pu3A12 LYS 81 HB2 0.02 0.04 -0.08 -0.04 1.87 1.81 1pu3A12 LYS 81 HB3 0.03 0.01 0.30 -0.04 1.79 2.08 1pu3A12 LYS 81 HG2 0.04 -0.01 -0.26 -0.04 1.46 1.18 1pu3A12 LYS 81 HG3 0.03 0.01 -0.02 -0.04 1.46 1.44 1pu3A12 LYS 81 HD2 0.03 0.02 -0.05 -0.04 1.69 1.65 1pu3A12 LYS 81 HD3 0.03 -0.05 -0.04 -0.04 1.68 1.58 1pu3A12 LYS 81 HE2 0.03 -0.01 -0.05 -0.04 2.99 2.92 1pu3A12 LYS 81 HE3 0.04 -0.01 -0.09 -0.04 2.99 2.89 1pu3A12 LYS 82 H 0.02 0.17 0.13 -0.55 8.42 8.18 1pu3A12 LYS 82 HA 0.05 0.28 0.84 -0.75 4.32 4.74 1pu3A12 LYS 82 HB2 0.02 -0.03 0.17 -0.04 1.87 1.98 1pu3A12 LYS 82 HB3 0.03 0.02 0.05 -0.04 1.79 1.85 1pu3A12 LYS 82 HG2 -0.01 0.13 -0.02 -0.04 1.46 1.52 1pu3A12 LYS 82 HG3 -0.01 -0.04 -0.01 -0.04 1.46 1.36 1pu3A12 LYS 82 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 1pu3A12 LYS 82 HD3 -0.04 0.01 -0.04 -0.04 1.68 1.56 1pu3A12 LYS 82 HE2 -0.07 -0.04 -0.10 -0.04 2.99 2.74 1pu3A12 LYS 82 HE3 -0.06 0.07 -0.24 -0.04 2.99 2.72 1pu3A12 SER 83 H 0.10 0.73 0.37 -0.55 8.46 9.11 1pu3A12 SER 83 HA 0.08 0.07 0.68 -0.75 4.49 4.57 1pu3A12 SER 83 HB2 0.09 -0.02 -0.00 -0.04 3.95 3.98 1pu3A12 SER 83 HB3 0.08 0.01 -0.04 -0.04 3.93 3.94 1pu3A12 THR 84 H 0.10 0.16 0.13 -0.55 8.28 8.12 1pu3A12 THR 84 HA 0.16 0.35 1.10 -0.75 4.39 5.24 1pu3A12 THR 84 HB 0.09 -0.02 0.15 -0.04 4.32 4.50 1pu3A12 THR 84 HG23 0.02 -0.02 -0.25 -0.04 1.22 0.93 1pu3A12 ASN 85 H 0.18 0.60 0.35 -0.55 8.53 9.11 1pu3A12 ASN 85 HA 0.09 0.09 0.72 -0.75 4.76 4.90 1pu3A12 ASN 85 HB2 0.11 -0.02 -0.39 -0.04 2.88 2.55 1pu3A12 ASN 85 HB3 0.16 0.10 -0.02 -0.04 2.79 2.99 1pu3A12 ASN 85 HD21 0.08 -0.00 -0.08 -0.04 7.03 6.98 1pu3A12 ASN 85 HD22 0.06 -0.01 -0.01 -0.04 7.74 7.74 1pu3A12 LYS 86 H 0.09 0.14 0.18 -0.55 8.42 8.27 1pu3A12 LYS 86 HA 0.11 0.23 0.77 -0.75 4.32 4.68 1pu3A12 LYS 86 HB2 0.02 0.27 0.14 -0.04 1.87 2.26 1pu3A12 LYS 86 HB3 -0.05 -0.05 0.13 -0.04 1.79 1.78 1pu3A12 LYS 86 HG2 0.03 0.05 -0.64 -0.04 1.46 0.86 1pu3A12 LYS 86 HG3 0.03 -0.13 -0.07 -0.04 1.46 1.25 1pu3A12 LYS 86 HD2 -0.00 0.02 -0.02 -0.04 1.69 1.64 1pu3A12 LYS 86 HD3 -0.02 0.49 -0.09 -0.04 1.68 2.01 1pu3A12 LYS 86 HE2 -0.01 0.04 -0.09 -0.04 2.99 2.88 1pu3A12 LYS 86 HE3 -0.01 -0.04 -0.51 -0.04 2.99 2.39 1pu3A12 PHE 87 H -0.36 0.22 0.23 -0.55 8.34 7.88 1pu3A12 PHE 87 HA -0.04 0.08 0.46 -0.75 4.62 4.37 1pu3A12 PHE 87 HB2 -0.01 0.04 -0.15 -0.04 3.15 2.99 1pu3A12 PHE 87 HB3 0.16 0.10 -0.10 -0.04 3.06 3.17 1pu3A12 PHE 87 HD2 0.08 0.06 -0.35 -0.04 7.28 7.04 1pu3A12 PHE 87 HE2 -0.25 -0.00 -0.09 -0.04 7.38 6.99 1pu3A12 PHE 87 HZ -0.59 -0.00 -0.08 -0.04 7.32 6.62 1pu3A12 CYS 88 H -0.08 0.87 0.20 -0.55 8.50 8.94 1pu3A12 CYS 88 HA -0.09 0.37 1.04 -0.75 4.58 5.15 1pu3A12 CYS 88 HB2 -0.08 -0.08 -0.14 -0.04 2.97 2.63 1pu3A12 CYS 88 HB3 -0.12 -0.11 0.01 -0.04 2.97 2.71 1pu3A12 VAL 89 H -0.03 0.69 0.35 -0.55 8.24 8.69 1pu3A12 VAL 89 HA 0.04 0.07 1.08 -0.75 4.13 4.56 1pu3A12 VAL 89 HB -0.01 0.02 -0.04 -0.04 2.12 2.06 1pu3A12 VAL 89 HG13 0.51 -0.00 -0.16 -0.04 0.97 1.28 1pu3A12 VAL 89 HG23 -0.01 0.02 -0.00 -0.04 0.95 0.92 1pu3A12 THR 90 H 0.08 0.68 0.20 -0.55 8.28 8.69 1pu3A12 THR 90 HA -0.02 0.10 0.64 -0.75 4.39 4.35 1pu3A12 THR 90 HB 0.12 -0.14 0.19 -0.04 4.32 4.45 1pu3A12 THR 90 HG23 -0.10 0.01 -0.24 -0.04 1.22 0.85 1pu3A12 CYS 91 H -0.05 0.79 0.30 -0.55 8.50 9.00 1pu3A12 CYS 91 HA -0.09 0.09 0.60 -0.75 4.58 4.42 1pu3A12 CYS 91 HB2 -0.07 0.10 0.18 -0.04 2.97 3.14 1pu3A12 CYS 91 HB3 -0.10 0.02 -0.04 -0.04 2.97 2.80 1pu3A12 GLU 92 H -0.07 0.68 0.26 -0.55 8.60 8.93 1pu3A12 GLU 92 HA -0.04 0.19 0.33 -0.75 4.29 4.01 1pu3A12 GLU 92 HB2 -0.01 -0.05 -0.27 -0.04 2.09 1.71 1pu3A12 GLU 92 HB3 0.01 -0.00 0.05 -0.04 1.99 2.01 1pu3A12 GLU 92 HG2 -0.01 0.03 0.01 -0.04 2.34 2.34 1pu3A12 GLU 92 HG3 -0.02 -0.04 0.11 -0.04 2.34 2.34 1pu3A12 ASN 93 H -0.04 0.65 0.36 -0.55 8.53 8.95 1pu3A12 ASN 93 HA -0.04 -0.04 0.41 -0.75 4.76 4.33 1pu3A12 ASN 93 HB2 -0.01 0.15 -0.01 -0.04 2.88 2.97 1pu3A12 ASN 93 HB3 -0.02 -0.03 0.27 -0.04 2.79 2.96 1pu3A12 ASN 93 HD21 0.01 0.00 -0.19 -0.04 7.03 6.81 1pu3A12 ASN 93 HD22 0.01 -0.01 0.00 -0.04 7.74 7.69 1pu3A12 GLN 94 H -0.08 0.71 -0.21 -0.55 8.47 8.35 1pu3A12 GLN 94 HA -0.13 0.36 0.28 -0.75 4.36 4.11 1pu3A12 GLN 94 HB2 -0.12 0.26 -0.02 -0.04 2.15 2.23 1pu3A12 GLN 94 HB3 -0.13 -0.07 0.14 -0.04 2.02 1.91 1pu3A12 GLN 94 HG2 -0.08 -0.23 -0.08 -0.04 2.40 1.98 1pu3A12 GLN 94 HG3 -0.07 -0.06 -0.49 -0.04 2.39 1.74 1pu3A12 GLN 94 HE21 -0.09 0.03 0.01 -0.04 6.97 6.88 1pu3A12 GLN 94 HE22 -0.05 0.01 -0.02 -0.04 7.69 7.59 1pu3A12 ALA 95 H -0.16 0.30 -0.57 -0.55 8.40 7.42 1pu3A12 ALA 95 HA -0.66 0.20 0.88 -0.75 4.34 4.01 1pu3A12 ALA 95 HB3 -0.34 0.00 -0.05 -0.04 1.41 0.99 1pu3A12 PRO 96 HA -0.21 0.11 0.48 -0.51 4.44 4.31 1pu3A12 PRO 96 HB2 -0.93 -0.00 -0.01 -0.04 2.28 1.30 1pu3A12 PRO 96 HB3 -0.55 0.02 -0.04 -0.04 2.02 1.41 1pu3A12 PRO 96 HG2 -0.21 0.01 -0.15 -0.04 2.03 1.64 1pu3A12 PRO 96 HG3 -0.27 0.09 -0.01 -0.04 2.03 1.81 1pu3A12 PRO 96 HD2 -1.64 0.05 0.20 -0.04 3.68 2.26 1pu3A12 PRO 96 HD3 -0.64 0.20 0.17 -0.04 3.65 3.34 1pu3A12 VAL 97 H 0.01 0.57 0.38 -0.55 8.24 8.65 1pu3A12 VAL 97 HA 0.23 0.05 0.62 -0.75 4.13 4.28 1pu3A12 VAL 97 HB 0.26 0.26 0.12 -0.04 2.12 2.72 1pu3A12 VAL 97 HG13 0.12 -0.03 -0.04 -0.04 0.97 0.98 1pu3A12 VAL 97 HG23 0.20 0.02 0.01 -0.04 0.95 1.14 1pu3A12 HIS 98 H 0.23 0.22 0.24 -0.55 8.41 8.56 1pu3A12 HIS 98 HA 0.28 0.23 0.82 -0.75 4.63 5.20 1pu3A12 HIS 98 HB2 0.08 -0.09 0.03 -0.04 3.26 3.24 1pu3A12 HIS 98 HB3 0.11 0.06 -0.05 -0.04 3.20 3.28 1pu3A12 HIS 98 HD2 0.07 0.01 -0.01 -0.04 6.97 6.99 1pu3A12 HIS 98 HE1 0.06 0.01 -0.00 -0.04 7.75 7.77 1pu3A12 PHE 99 H 0.33 0.25 0.10 -0.55 8.34 8.47 1pu3A12 PHE 99 HA 0.19 0.10 0.99 -0.75 4.62 5.14 1pu3A12 PHE 99 HB2 -0.36 0.03 -0.07 -0.04 3.15 2.71 1pu3A12 PHE 99 HB3 -0.13 0.04 0.07 -0.04 3.06 3.00 1pu3A12 PHE 99 HD2 -0.01 0.01 -0.18 -0.04 7.28 7.07 1pu3A12 PHE 99 HE2 -0.27 -0.03 -0.18 -0.04 7.38 6.86 1pu3A12 PHE 99 HZ -0.09 -0.03 -0.21 -0.04 7.32 6.94 1pu3A12 VAL 100 H -0.39 0.47 0.27 -0.55 8.24 8.04 1pu3A12 VAL 100 HA -0.06 0.12 0.60 -0.75 4.13 4.03 1pu3A12 VAL 100 HB -0.19 0.08 0.13 -0.04 2.12 2.10 1pu3A12 VAL 100 HG13 -0.07 -0.00 -0.14 -0.04 0.97 0.72 1pu3A12 VAL 100 HG23 -0.04 -0.03 -0.25 -0.04 0.95 0.58 1pu3A12 GLY 101 H -0.48 0.30 0.23 -0.55 8.43 7.93 1pu3A12 GLY 101 HA2 -0.17 0.07 0.27 -0.51 4.01 3.67 1pu3A12 GLY 101 HA3 -0.10 0.14 0.40 -0.51 4.01 3.94 1pu3A12 VAL 102 H 0.07 0.15 0.12 -0.55 8.24 8.04 1pu3A12 VAL 102 HA 0.18 0.09 0.76 -0.75 4.13 4.41 1pu3A12 VAL 102 HB 0.22 0.19 0.10 -0.04 2.12 2.59 1pu3A12 VAL 102 HG13 0.29 -0.00 -0.04 -0.04 0.97 1.18 1pu3A12 VAL 102 HG23 0.11 -0.01 -0.15 -0.04 0.95 0.86 1pu3A12 GLY 103 H 0.12 0.90 -0.07 -0.55 8.43 8.83 1pu3A12 GLY 103 HA2 0.05 -0.08 0.36 -0.51 4.01 3.84 1pu3A12 GLY 103 HA3 0.04 0.15 0.71 -0.51 4.01 4.40 1pu3A12 SER 104 H 0.01 0.48 -0.01 -0.55 8.46 8.39 1pu3A12 SER 104 HA -0.02 0.06 0.26 -0.75 4.49 4.03 1pu3A12 SER 104 HB2 -0.00 -0.01 -0.09 -0.04 3.95 3.81 1pu3A12 SER 104 HB3 -0.02 -0.01 0.01 -0.04 3.93 3.88 1pu3A12 CYS 105 H -0.04 0.17 -0.08 -0.55 8.50 8.01 1pu3A12 CYS 105 HA -0.04 0.27 0.56 -0.75 4.58 4.62 1pu3A12 CYS 105 HB2 -0.04 0.05 -0.03 -0.04 2.97 2.91 1pu3A12 CYS 105 HB3 -0.07 -0.01 -0.10 -0.04 2.97 2.75