============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 18 1.000 -25.838 -15.054 9.137 -99.200 -91.000 TYR 31 0.840 -20.221 -33.606 8.893 -99.200 -91.000 TYR 60 0.840 18.001 -48.353 9.148 -99.200 -91.000 PHE 63 1.000 18.356 -44.669 -0.290 -99.200 -91.000 TYR 65 0.840 24.108 -43.649 1.652 -99.200 -91.000 TYR 74 0.840 25.876 -40.498 6.989 -99.200 -91.000 TYR 90 0.840 8.636 -37.122 15.635 -99.200 -91.000 TYR 91 0.840 8.104 -37.635 7.045 -99.200 -91.000 TYR 97 0.840 -1.663 -36.398 14.992 -99.200 -91.000 TYR 110 0.840 0.724 -30.081 14.519 -99.200 -91.000 PHE 122 1.000 19.545 -30.431 12.567 -99.200 -91.000 TRP 128 1.040 18.791 -41.227 3.398 -99.200 -91.000 TRP6 128 1.020 19.854 -39.941 5.081 -99.200 -91.000 TYR 129 0.840 13.411 -38.583 6.506 -99.200 -91.000 TYR 135 0.840 7.860 -51.607 4.743 -99.200 -91.000 HIS 140 0.900 -1.847 -48.960 2.897 -99.200 -91.000 TYR 153 0.840 -4.931 -36.861 3.695 -99.200 -91.000 TYR 156 0.840 0.095 -32.319 1.031 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1phnA1 MET 1 HA -0.08 -0.05 0.14 -0.75 4.52 3.77 1phnA1 MET 1 HB2 -0.07 0.02 -0.02 -0.04 2.15 2.04 1phnA1 MET 1 HB3 -0.07 -0.03 -0.13 -0.04 2.03 1.77 1phnA1 MET 1 HG2 -0.12 0.01 -0.12 -0.04 2.63 2.36 1phnA1 MET 1 HG3 -0.22 0.02 -0.11 -0.04 2.56 2.21 1phnA1 MET 1 HE3 -0.10 0.01 -0.04 -0.04 2.10 1.93 1phnA1 LYS 2 H -0.08 0.08 0.04 -0.55 8.42 7.91 1phnA1 LYS 2 HA -0.04 0.10 0.65 -0.75 4.32 4.27 1phnA1 LYS 2 HB2 -0.04 0.07 0.04 -0.04 1.87 1.90 1phnA1 LYS 2 HB3 -0.06 -0.07 0.14 -0.04 1.79 1.76 1phnA1 LYS 2 HG2 -0.04 -0.05 -0.27 -0.04 1.46 1.06 1phnA1 LYS 2 HG3 -0.03 0.03 -0.01 -0.04 1.46 1.41 1phnA1 LYS 2 HD2 -0.02 0.02 -0.06 -0.04 1.69 1.59 1phnA1 LYS 2 HD3 -0.02 0.06 -0.03 -0.04 1.68 1.65 1phnA1 LYS 2 HE2 -0.05 -0.18 -0.08 -0.04 2.99 2.64 1phnA1 LYS 2 HE3 -0.02 0.03 -0.06 -0.04 2.99 2.89 1phnA1 THR 3 H -0.04 0.21 0.25 -0.55 8.28 8.15 1phnA1 THR 3 HA -0.05 0.17 0.43 -0.75 4.39 4.19 1phnA1 THR 3 HB -0.04 0.28 0.19 -0.04 4.32 4.71 1phnA1 THR 3 HG23 -0.05 0.06 -0.25 -0.04 1.22 0.94 1phnA1 PRO 4 HA -0.03 0.06 0.43 -0.51 4.44 4.38 1phnA1 PRO 4 HB2 -0.07 0.01 0.05 -0.04 2.28 2.24 1phnA1 PRO 4 HB3 -0.05 0.05 0.12 -0.04 2.02 2.10 1phnA1 PRO 4 HG2 -0.02 0.14 0.19 -0.04 2.03 2.31 1phnA1 PRO 4 HG3 -0.02 0.08 0.13 -0.04 2.03 2.18 1phnA1 PRO 4 HD2 -0.03 0.27 0.27 -0.04 3.68 4.14 1phnA1 PRO 4 HD3 -0.03 0.07 -0.04 -0.04 3.65 3.61 1phnA1 ILE 5 H -0.05 0.19 -0.19 -0.55 8.25 7.65 1phnA1 ILE 5 HA -0.06 0.13 0.63 -0.75 4.18 4.12 1phnA1 ILE 5 HB -0.03 0.02 0.10 -0.04 1.89 1.94 1phnA1 ILE 5 HG12 -0.13 -0.01 0.03 -0.04 1.49 1.34 1phnA1 ILE 5 HG13 -0.09 -0.00 0.04 -0.04 1.21 1.12 1phnA1 ILE 5 HG23 -0.02 0.01 -0.08 -0.04 0.93 0.79 1phnA1 ILE 5 HD13 -0.04 0.03 0.03 -0.04 0.88 0.85 1phnA1 THR 6 H -0.03 0.10 -0.07 -0.55 8.28 7.73 1phnA1 THR 6 HA -0.03 0.07 0.35 -0.75 4.39 4.04 1phnA1 THR 6 HB -0.03 0.05 0.10 -0.04 4.32 4.40 1phnA1 THR 6 HG23 -0.03 0.04 0.05 -0.04 1.22 1.24 1phnA1 GLU 7 H -0.03 0.52 -0.24 -0.55 8.60 8.30 1phnA1 GLU 7 HA -0.02 0.07 0.49 -0.75 4.29 4.07 1phnA1 GLU 7 HB2 -0.03 0.07 0.08 -0.04 2.09 2.18 1phnA1 GLU 7 HB3 -0.02 -0.01 -0.01 -0.04 1.99 1.91 1phnA1 GLU 7 HG2 -0.02 -0.02 0.01 -0.04 2.34 2.27 1phnA1 GLU 7 HG3 -0.03 0.18 0.03 -0.04 2.34 2.49 1phnA1 ALA 8 H -0.03 0.41 -0.19 -0.55 8.40 8.04 1phnA1 ALA 8 HA -0.02 0.00 0.49 -0.75 4.34 4.06 1phnA1 ALA 8 HB3 -0.03 0.03 0.18 -0.04 1.41 1.55 1phnA1 ILE 9 H -0.02 0.46 -0.20 -0.55 8.25 7.94 1phnA1 ILE 9 HA -0.02 -0.00 0.46 -0.75 4.18 3.87 1phnA1 ILE 9 HB -0.02 0.12 0.16 -0.04 1.89 2.11 1phnA1 ILE 9 HG12 -0.01 -0.05 0.03 -0.04 1.49 1.41 1phnA1 ILE 9 HG13 -0.02 0.09 0.06 -0.04 1.21 1.30 1phnA1 ILE 9 HG23 -0.03 -0.00 -0.09 -0.04 0.93 0.77 1phnA1 ILE 9 HD13 -0.01 -0.01 -0.04 -0.04 0.88 0.77 1phnA1 ALA 10 H -0.02 0.58 -0.10 -0.55 8.40 8.32 1phnA1 ALA 10 HA -0.02 0.01 0.35 -0.75 4.34 3.92 1phnA1 ALA 10 HB3 -0.02 0.03 0.12 -0.04 1.41 1.50 1phnA1 ALA 11 H -0.02 0.52 -0.27 -0.55 8.40 8.09 1phnA1 ALA 11 HA -0.01 0.02 0.40 -0.75 4.34 4.00 1phnA1 ALA 11 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 1phnA1 ALA 12 H -0.01 0.44 -0.12 -0.55 8.40 8.17 1phnA1 ALA 12 HA -0.00 -0.01 0.32 -0.75 4.34 3.89 1phnA1 ALA 12 HB3 -0.01 0.05 -0.02 -0.04 1.41 1.39 1phnA1 ASP 13 H -0.03 0.68 0.00 -0.55 8.40 8.51 1phnA1 ASP 13 HA -0.05 0.01 0.38 -0.75 4.63 4.21 1phnA1 ASP 13 HB2 -0.04 0.04 0.09 -0.04 2.71 2.76 1phnA1 ASP 13 HB3 -0.03 0.06 0.06 -0.04 2.70 2.75 1phnA1 ASN 14 H -0.02 0.55 -0.30 -0.55 8.53 8.22 1phnA1 ASN 14 HA -0.02 0.01 0.46 -0.75 4.76 4.45 1phnA1 ASN 14 HB2 -0.01 0.03 0.12 -0.04 2.88 2.98 1phnA1 ASN 14 HB3 -0.01 0.10 0.12 -0.04 2.79 2.96 1phnA1 ASN 14 HD21 -0.01 -0.06 -0.04 -0.04 7.03 6.89 1phnA1 ASN 14 HD22 -0.01 0.05 -0.20 -0.04 7.74 7.54 1phnA1 GLN 15 H -0.01 0.39 -0.30 -0.55 8.47 8.00 1phnA1 GLN 15 HA -0.00 0.12 0.77 -0.75 4.36 4.50 1phnA1 GLN 15 HB2 0.00 0.09 0.15 -0.04 2.15 2.35 1phnA1 GLN 15 HB3 0.00 -0.08 0.16 -0.04 2.02 2.07 1phnA1 GLN 15 HG2 0.00 -0.03 0.01 -0.04 2.40 2.34 1phnA1 GLN 15 HG3 -0.00 -0.01 -0.13 -0.04 2.39 2.21 1phnA1 GLN 15 HE21 -0.00 -0.12 -0.02 -0.04 6.97 6.79 1phnA1 GLN 15 HE22 -0.00 0.08 0.03 -0.04 7.69 7.76 1phnA1 GLY 16 H -0.02 0.33 -0.47 -0.55 8.43 7.72 1phnA1 GLY 16 HA2 -0.04 0.03 0.28 -0.51 4.01 3.76 1phnA1 GLY 16 HA3 -0.02 -0.02 0.38 -0.51 4.01 3.84 1phnA1 ARG 17 H -0.02 0.49 -0.17 -0.55 8.46 8.21 1phnA1 ARG 17 HA 0.03 0.18 0.99 -0.75 4.34 4.78 1phnA1 ARG 17 HB2 0.10 -0.09 0.09 -0.04 1.90 1.95 1phnA1 ARG 17 HB3 0.05 0.07 -0.14 -0.04 1.80 1.74 1phnA1 ARG 17 HG2 0.01 0.06 -0.07 -0.04 1.67 1.63 1phnA1 ARG 17 HG3 0.03 0.04 -0.16 -0.04 1.67 1.54 1phnA1 ARG 17 HD2 0.04 -0.05 -0.03 -0.04 3.22 3.14 1phnA1 ARG 17 HD3 0.03 0.02 -0.02 -0.04 3.22 3.21 1phnA1 PHE 18 H 0.36 0.09 0.12 -0.55 8.34 8.35 1phnA1 PHE 18 HA -0.00 0.08 0.53 -0.75 4.62 4.47 1phnA1 PHE 18 HB2 -0.00 -0.01 0.07 -0.04 3.15 3.17 1phnA1 PHE 18 HB3 -0.00 0.02 0.12 -0.04 3.06 3.16 1phnA1 PHE 18 HD2 -0.00 -0.02 0.07 -0.04 7.28 7.28 1phnA1 PHE 18 HE2 -0.00 0.01 0.01 -0.04 7.38 7.36 1phnA1 PHE 18 HZ -0.00 0.00 -0.00 -0.04 7.32 7.28 1phnA1 LEU 19 H 0.16 0.08 0.15 -0.55 8.37 8.21 1phnA1 LEU 19 HA 0.04 0.05 0.48 -0.75 4.35 4.17 1phnA1 LEU 19 HB2 0.08 -0.01 0.10 -0.04 1.64 1.77 1phnA1 LEU 19 HB3 0.04 -0.01 0.02 -0.04 1.64 1.64 1phnA1 LEU 19 HG 0.03 0.02 0.08 -0.04 1.64 1.72 1phnA1 LEU 19 HD13 0.03 0.00 -0.01 -0.04 0.93 0.91 1phnA1 LEU 19 HD23 0.00 -0.00 -0.06 -0.04 0.89 0.79 1phnA1 SER 20 H 0.03 0.05 0.22 -0.55 8.46 8.21 1phnA1 SER 20 HA 0.03 0.31 0.88 -0.75 4.49 4.96 1phnA1 SER 20 HB2 0.02 -0.01 0.19 -0.04 3.95 4.10 1phnA1 SER 20 HB3 0.03 0.21 0.04 -0.04 3.93 4.17 1phnA1 ASN 21 H 0.01 0.26 0.17 -0.55 8.53 8.42 1phnA1 ASN 21 HA 0.01 0.09 0.38 -0.75 4.76 4.49 1phnA1 ASN 21 HB2 0.00 0.05 0.16 -0.04 2.88 3.06 1phnA1 ASN 21 HB3 0.00 0.05 0.02 -0.04 2.79 2.82 1phnA1 ASN 21 HD21 0.00 0.04 0.01 -0.04 7.03 7.05 1phnA1 ASN 21 HD22 0.00 0.02 -0.00 -0.04 7.74 7.72 1phnA1 THR 22 H 0.01 0.08 -0.23 -0.55 8.28 7.59 1phnA1 THR 22 HA -0.00 0.12 0.45 -0.75 4.39 4.20 1phnA1 THR 22 HB 0.00 -0.03 0.08 -0.04 4.32 4.32 1phnA1 THR 22 HG23 -0.00 0.03 -0.08 -0.04 1.22 1.12 1phnA1 GLU 23 H 0.00 0.12 -0.17 -0.55 8.60 8.01 1phnA1 GLU 23 HA -0.02 0.11 0.54 -0.75 4.29 4.17 1phnA1 GLU 23 HB2 0.01 -0.03 0.19 -0.04 2.09 2.22 1phnA1 GLU 23 HB3 -0.01 0.02 0.02 -0.04 1.99 1.98 1phnA1 GLU 23 HG2 -0.01 0.22 0.13 -0.04 2.34 2.64 1phnA1 GLU 23 HG3 -0.01 0.01 0.08 -0.04 2.34 2.38 1phnA1 LEU 24 H 0.00 0.42 -0.08 -0.55 8.37 8.17 1phnA1 LEU 24 HA -0.01 0.06 0.47 -0.75 4.35 4.12 1phnA1 LEU 24 HB2 0.01 0.04 0.09 -0.04 1.64 1.74 1phnA1 LEU 24 HB3 0.02 0.00 0.03 -0.04 1.64 1.64 1phnA1 LEU 24 HG 0.02 0.06 -0.18 -0.04 1.64 1.50 1phnA1 LEU 24 HD13 0.02 0.01 -0.05 -0.04 0.93 0.87 1phnA1 LEU 24 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.78 1phnA1 GLN 25 H -0.01 0.56 -0.18 -0.55 8.47 8.30 1phnA1 GLN 25 HA -0.00 0.03 0.46 -0.75 4.36 4.10 1phnA1 GLN 25 HB2 -0.01 0.12 0.18 -0.04 2.15 2.40 1phnA1 GLN 25 HB3 -0.00 -0.03 0.04 -0.04 2.02 1.99 1phnA1 GLN 25 HG2 0.00 -0.03 0.05 -0.04 2.40 2.38 1phnA1 GLN 25 HG3 0.00 0.04 0.09 -0.04 2.39 2.48 1phnA1 GLN 25 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.91 1phnA1 GLN 25 HE22 0.00 -0.00 0.00 -0.04 7.69 7.65 1phnA1 ALA 26 H -0.02 0.35 -0.25 -0.55 8.40 7.92 1phnA1 ALA 26 HA -0.03 0.04 0.44 -0.75 4.34 4.03 1phnA1 ALA 26 HB3 -0.03 0.04 0.16 -0.04 1.41 1.54 1phnA1 VAL 27 H -0.08 0.42 -0.21 -0.55 8.24 7.82 1phnA1 VAL 27 HA -0.23 0.02 0.46 -0.75 4.13 3.62 1phnA1 VAL 27 HB -0.14 0.10 0.17 -0.04 2.12 2.21 1phnA1 VAL 27 HG13 -0.55 -0.01 -0.05 -0.04 0.97 0.31 1phnA1 VAL 27 HG23 -0.11 0.03 0.05 -0.04 0.95 0.89 1phnA1 ASN 28 H -0.07 0.59 -0.06 -0.55 8.53 8.44 1phnA1 ASN 28 HA 0.09 -0.00 0.48 -0.75 4.76 4.56 1phnA1 ASN 28 HB2 0.05 -0.00 0.14 -0.04 2.88 3.02 1phnA1 ASN 28 HB3 0.00 0.13 0.24 -0.04 2.79 3.12 1phnA1 ASN 28 HD21 0.03 -0.03 -0.05 -0.04 7.03 6.94 1phnA1 ASN 28 HD22 0.02 0.04 -0.00 -0.04 7.74 7.76 1phnA1 GLY 29 H -0.04 0.50 -0.33 -0.55 8.43 8.01 1phnA1 GLY 29 HA2 0.00 -0.03 0.34 -0.51 4.01 3.82 1phnA1 GLY 29 HA3 -0.02 0.08 0.30 -0.51 4.01 3.86 1phnA1 ARG 30 H -0.10 0.37 -0.17 -0.55 8.46 8.00 1phnA1 ARG 30 HA -0.01 0.03 0.57 -0.75 4.34 4.19 1phnA1 ARG 30 HB2 -0.07 -0.01 0.18 -0.04 1.90 1.96 1phnA1 ARG 30 HB3 -0.20 0.09 0.24 -0.04 1.80 1.90 1phnA1 ARG 30 HG2 -0.06 -0.05 0.06 -0.04 1.67 1.57 1phnA1 ARG 30 HG3 -0.02 -0.00 -0.17 -0.04 1.67 1.43 1phnA1 ARG 30 HD2 0.02 -0.08 0.17 -0.04 3.22 3.29 1phnA1 ARG 30 HD3 0.00 0.07 0.15 -0.04 3.22 3.40 1phnA1 TYR 31 H -0.10 0.55 -0.03 -0.55 8.29 8.16 1phnA1 TYR 31 HA 0.01 0.01 0.37 -0.75 4.56 4.20 1phnA1 TYR 31 HB2 0.00 0.12 0.21 -0.04 3.06 3.36 1phnA1 TYR 31 HB3 0.00 -0.05 0.04 -0.04 2.98 2.93 1phnA1 TYR 31 HD2 0.00 -0.02 -0.00 -0.04 7.15 7.09 1phnA1 TYR 31 HE2 0.00 -0.02 -0.02 -0.04 6.85 6.78 1phnA1 GLN 32 H 0.10 0.56 -0.13 -0.55 8.47 8.45 1phnA1 GLN 32 HA 0.06 0.02 0.47 -0.75 4.36 4.16 1phnA1 GLN 32 HB2 0.04 0.11 0.10 -0.04 2.15 2.35 1phnA1 GLN 32 HB3 0.03 -0.07 0.05 -0.04 2.02 2.00 1phnA1 GLN 32 HG2 0.08 0.15 0.09 -0.04 2.40 2.68 1phnA1 GLN 32 HG3 0.04 -0.04 -0.02 -0.04 2.39 2.32 1phnA1 GLN 32 HE21 0.03 -0.02 0.01 -0.04 6.97 6.94 1phnA1 GLN 32 HE22 0.04 -0.01 -0.01 -0.04 7.69 7.67 1phnA1 ARG 33 H 0.05 0.44 -0.20 -0.55 8.46 8.19 1phnA1 ARG 33 HA 0.03 0.02 0.68 -0.75 4.34 4.31 1phnA1 ARG 33 HB2 0.02 0.07 0.17 -0.04 1.90 2.12 1phnA1 ARG 33 HB3 0.03 0.15 0.20 -0.04 1.80 2.14 1phnA1 ARG 33 HG2 0.03 0.03 0.05 -0.04 1.67 1.73 1phnA1 ARG 33 HG3 0.04 -0.12 0.07 -0.04 1.67 1.62 1phnA1 ARG 33 HD2 0.02 -0.07 0.13 -0.04 3.22 3.26 1phnA1 ARG 33 HD3 0.01 0.04 0.06 -0.04 3.22 3.28 1phnA1 ALA 34 H 0.07 0.44 -0.24 -0.55 8.40 8.13 1phnA1 ALA 34 HA 0.05 0.02 0.29 -0.75 4.34 3.94 1phnA1 ALA 34 HB3 0.08 0.07 0.12 -0.04 1.41 1.64 1phnA1 ALA 35 H 0.04 0.29 -0.31 -0.55 8.40 7.87 1phnA1 ALA 35 HA 0.02 0.06 0.41 -0.75 4.34 4.07 1phnA1 ALA 35 HB3 0.02 0.02 0.10 -0.04 1.41 1.50 1phnA1 ALA 36 H 0.02 0.36 -0.08 -0.55 8.40 8.15 1phnA1 ALA 36 HA 0.01 -0.01 0.41 -0.75 4.34 4.00 1phnA1 ALA 36 HB3 0.02 0.03 -0.04 -0.04 1.41 1.37 1phnA1 SER 37 H 0.04 0.41 -0.10 -0.55 8.46 8.26 1phnA1 SER 37 HA 0.06 -0.02 0.39 -0.75 4.49 4.16 1phnA1 SER 37 HB2 0.05 0.10 0.13 -0.04 3.95 4.20 1phnA1 SER 37 HB3 0.06 0.15 0.11 -0.04 3.93 4.21 1phnA1 LEU 38 H 0.03 0.68 -0.07 -0.55 8.37 8.46 1phnA1 LEU 38 HA 0.02 0.03 0.48 -0.75 4.35 4.14 1phnA1 LEU 38 HB2 0.02 0.10 0.14 -0.04 1.64 1.86 1phnA1 LEU 38 HB3 0.02 -0.06 0.06 -0.04 1.64 1.62 1phnA1 LEU 38 HG 0.03 0.10 0.07 -0.04 1.64 1.80 1phnA1 LEU 38 HD13 0.02 -0.01 -0.00 -0.04 0.93 0.90 1phnA1 LEU 38 HD23 0.03 -0.01 0.00 -0.04 0.89 0.87 1phnA1 GLU 39 H 0.01 0.44 -0.16 -0.55 8.60 8.35 1phnA1 GLU 39 HA 0.01 0.04 0.46 -0.75 4.29 4.04 1phnA1 GLU 39 HB2 0.01 0.07 0.17 -0.04 2.09 2.30 1phnA1 GLU 39 HB3 0.00 0.05 0.21 -0.04 1.99 2.21 1phnA1 GLU 39 HG2 -0.01 -0.02 -0.12 -0.04 2.34 2.15 1phnA1 GLU 39 HG3 0.00 0.01 0.07 -0.04 2.34 2.37 1phnA1 ALA 40 H 0.00 0.50 -0.11 -0.55 8.40 8.24 1phnA1 ALA 40 HA -0.04 -0.02 0.41 -0.75 4.34 3.94 1phnA1 ALA 40 HB3 -0.02 0.04 0.15 -0.04 1.41 1.54 1phnA1 ALA 41 H 0.02 0.58 -0.06 -0.55 8.40 8.39 1phnA1 ALA 41 HA 0.02 -0.01 0.42 -0.75 4.34 4.01 1phnA1 ALA 41 HB3 0.03 0.02 0.12 -0.04 1.41 1.53 1phnA1 ARG 42 H 0.01 0.58 -0.20 -0.55 8.46 8.30 1phnA1 ARG 42 HA 0.02 -0.01 0.43 -0.75 4.34 4.03 1phnA1 ARG 42 HB2 0.01 0.12 0.17 -0.04 1.90 2.16 1phnA1 ARG 42 HB3 0.01 0.06 0.16 -0.04 1.80 1.99 1phnA1 ARG 42 HG2 0.01 -0.03 -0.06 -0.04 1.67 1.55 1phnA1 ARG 42 HG3 0.01 -0.03 0.07 -0.04 1.67 1.68 1phnA1 ARG 42 HD2 0.01 -0.00 0.01 -0.04 3.22 3.19 1phnA1 ARG 42 HD3 0.01 -0.03 0.01 -0.04 3.22 3.17 1phnA1 SER 43 H 0.00 0.55 -0.07 -0.55 8.46 8.40 1phnA1 SER 43 HA 0.01 -0.00 0.44 -0.75 4.49 4.19 1phnA1 SER 43 HB2 -0.00 0.00 0.13 -0.04 3.95 4.03 1phnA1 SER 43 HB3 -0.02 0.04 0.16 -0.04 3.93 4.07 1phnA1 LEU 44 H 0.01 0.67 -0.03 -0.55 8.37 8.47 1phnA1 LEU 44 HA 0.04 0.03 0.34 -0.75 4.35 4.01 1phnA1 LEU 44 HB2 0.02 0.07 0.10 -0.04 1.64 1.79 1phnA1 LEU 44 HB3 0.04 -0.04 -0.02 -0.04 1.64 1.57 1phnA1 LEU 44 HG -0.02 0.10 0.08 -0.04 1.64 1.76 1phnA1 LEU 44 HD13 0.03 -0.03 -0.10 -0.04 0.93 0.79 1phnA1 LEU 44 HD23 0.07 -0.01 -0.02 -0.04 0.89 0.89 1phnA1 THR 45 H 0.02 0.50 -0.24 -0.55 8.28 8.01 1phnA1 THR 45 HA 0.02 -0.01 0.49 -0.75 4.39 4.14 1phnA1 THR 45 HB 0.02 0.12 0.23 -0.04 4.32 4.65 1phnA1 THR 45 HG23 0.03 -0.03 -0.03 -0.04 1.22 1.14 1phnA1 SER 46 H 0.02 0.61 0.01 -0.55 8.46 8.56 1phnA1 SER 46 HA 0.02 -0.00 0.36 -0.75 4.49 4.11 1phnA1 SER 46 HB2 0.02 -0.07 0.13 -0.04 3.95 3.98 1phnA1 SER 46 HB3 0.02 0.02 0.16 -0.04 3.93 4.08 1phnA1 ASN 47 H 0.03 0.43 -0.43 -0.55 8.53 8.02 1phnA1 ASN 47 HA 0.03 0.10 0.79 -0.75 4.76 4.93 1phnA1 ASN 47 HB2 0.04 0.15 0.09 -0.04 2.88 3.12 1phnA1 ASN 47 HB3 0.05 -0.12 0.17 -0.04 2.79 2.85 1phnA1 ASN 47 HD21 0.03 -0.07 -0.01 -0.04 7.03 6.94 1phnA1 ASN 47 HD22 0.04 0.09 -0.02 -0.04 7.74 7.80 1phnA1 ALA 48 H 0.03 0.52 -0.30 -0.55 8.40 8.11 1phnA1 ALA 48 HA 0.04 0.05 0.31 -0.75 4.34 3.99 1phnA1 ALA 48 HB3 0.03 0.00 0.14 -0.04 1.41 1.54 1phnA1 GLU 49 H 0.02 0.21 -0.04 -0.55 8.60 8.25 1phnA1 GLU 49 HA 0.01 0.04 0.41 -0.75 4.29 4.00 1phnA1 GLU 49 HB2 0.02 0.04 0.13 -0.04 2.09 2.23 1phnA1 GLU 49 HB3 0.01 0.02 0.02 -0.04 1.99 1.99 1phnA1 GLU 49 HG2 0.01 0.01 0.06 -0.04 2.34 2.38 1phnA1 GLU 49 HG3 0.01 0.03 0.04 -0.04 2.34 2.38 1phnA1 ARG 50 H 0.03 0.18 -0.25 -0.55 8.46 7.88 1phnA1 ARG 50 HA 0.03 0.01 0.36 -0.75 4.34 3.98 1phnA1 ARG 50 HB2 0.03 -0.04 0.09 -0.04 1.90 1.95 1phnA1 ARG 50 HB3 0.05 0.20 0.12 -0.04 1.80 2.12 1phnA1 ARG 50 HG2 0.07 -0.01 -0.16 -0.04 1.67 1.53 1phnA1 ARG 50 HG3 0.04 -0.04 0.03 -0.04 1.67 1.65 1phnA1 ARG 50 HD2 0.04 -0.02 -0.01 -0.04 3.22 3.18 1phnA1 ARG 50 HD3 0.03 -0.02 0.01 -0.04 3.22 3.21 1phnA1 LEU 51 H 0.06 0.57 -0.06 -0.55 8.37 8.40 1phnA1 LEU 51 HA 0.22 0.04 0.47 -0.75 4.35 4.33 1phnA1 LEU 51 HB2 0.08 0.09 0.08 -0.04 1.64 1.85 1phnA1 LEU 51 HB3 0.13 -0.07 -0.01 -0.04 1.64 1.64 1phnA1 LEU 51 HG 0.08 0.11 0.03 -0.04 1.64 1.81 1phnA1 LEU 51 HD13 0.09 0.00 -0.06 -0.04 0.93 0.92 1phnA1 LEU 51 HD23 0.08 0.01 -0.15 -0.04 0.89 0.79 1phnA1 ILE 52 H 0.04 0.68 -0.06 -0.55 8.25 8.36 1phnA1 ILE 52 HA -0.00 0.02 0.41 -0.75 4.18 3.87 1phnA1 ILE 52 HB 0.00 0.05 0.15 -0.04 1.89 2.05 1phnA1 ILE 52 HG12 0.03 -0.04 -0.12 -0.04 1.49 1.32 1phnA1 ILE 52 HG13 0.04 0.15 0.06 -0.04 1.21 1.42 1phnA1 ILE 52 HG23 -0.02 -0.03 -0.08 -0.04 0.93 0.76 1phnA1 ILE 52 HD13 0.02 -0.02 -0.06 -0.04 0.88 0.78 1phnA1 ASN 53 H -0.02 0.63 0.00 -0.55 8.53 8.60 1phnA1 ASN 53 HA -0.07 0.01 0.46 -0.75 4.76 4.40 1phnA1 ASN 53 HB2 -0.02 0.11 0.17 -0.04 2.88 3.10 1phnA1 ASN 53 HB3 -0.03 -0.04 0.04 -0.04 2.79 2.71 1phnA1 ASN 53 HD21 -0.00 -0.05 0.00 -0.04 7.03 6.94 1phnA1 ASN 53 HD22 -0.00 -0.01 -0.02 -0.04 7.74 7.66 1phnA1 GLY 54 H -0.06 0.56 -0.15 -0.55 8.43 8.23 1phnA1 GLY 54 HA2 -0.23 -0.00 0.41 -0.51 4.01 3.67 1phnA1 GLY 54 HA3 -0.18 0.12 0.30 -0.51 4.01 3.74 1phnA1 ALA 55 H -0.27 0.52 -0.29 -0.55 8.40 7.80 1phnA1 ALA 55 HA -0.76 0.01 0.49 -0.75 4.34 3.33 1phnA1 ALA 55 HB3 -0.04 0.01 0.14 -0.04 1.41 1.47 1phnA1 ALA 56 H -0.26 0.59 -0.11 -0.55 8.40 8.07 1phnA1 ALA 56 HA -0.48 0.01 0.46 -0.75 4.34 3.59 1phnA1 ALA 56 HB3 -0.28 0.02 0.12 -0.04 1.41 1.23 1phnA1 GLN 57 H -0.32 0.53 -0.16 -0.55 8.47 7.98 1phnA1 GLN 57 HA -0.17 -0.01 0.32 -0.75 4.36 3.75 1phnA1 GLN 57 HB2 -0.10 0.04 0.11 -0.04 2.15 2.16 1phnA1 GLN 57 HB3 -0.20 0.11 0.12 -0.04 2.02 2.01 1phnA1 GLN 57 HG2 -0.04 -0.01 -0.01 -0.04 2.40 2.29 1phnA1 GLN 57 HG3 -0.07 -0.01 -0.12 -0.04 2.39 2.15 1phnA1 GLN 57 HE21 0.09 0.00 -0.02 -0.04 6.97 7.00 1phnA1 GLN 57 HE22 0.03 0.01 -0.00 -0.04 7.69 7.69 1phnA1 ALA 58 H -0.42 0.49 -0.27 -0.55 8.40 7.67 1phnA1 ALA 58 HA -0.13 0.00 0.41 -0.75 4.34 3.87 1phnA1 ALA 58 HB3 -0.19 0.04 0.09 -0.04 1.41 1.31 1phnA1 VAL 59 H -0.33 0.47 -0.30 -0.55 8.24 7.53 1phnA1 VAL 59 HA 0.01 0.00 0.44 -0.75 4.13 3.83 1phnA1 VAL 59 HB -0.50 0.15 0.20 -0.04 2.12 1.92 1phnA1 VAL 59 HG13 -0.14 -0.03 -0.04 -0.04 0.97 0.73 1phnA1 VAL 59 HG23 -0.15 0.07 0.07 -0.04 0.95 0.90 1phnA1 TYR 60 H -0.47 0.50 -0.05 -0.55 8.29 7.72 1phnA1 TYR 60 HA -0.17 0.04 0.24 -0.75 4.56 3.91 1phnA1 TYR 60 HB2 -0.11 0.08 0.06 -0.04 3.06 3.05 1phnA1 TYR 60 HB3 -0.12 -0.04 -0.01 -0.04 2.98 2.77 1phnA1 TYR 60 HD2 -0.18 -0.04 -0.09 -0.04 7.15 6.79 1phnA1 TYR 60 HE2 -0.18 -0.04 -0.04 -0.04 6.85 6.54 1phnA1 SER 61 H -0.05 0.48 -0.34 -0.55 8.46 8.00 1phnA1 SER 61 HA -0.02 0.03 0.50 -0.75 4.49 4.25 1phnA1 SER 61 HB2 -0.06 0.06 0.08 -0.04 3.95 3.99 1phnA1 SER 61 HB3 -0.04 -0.07 -0.01 -0.04 3.93 3.77 1phnA1 LYS 62 H -0.12 0.46 -0.16 -0.55 8.42 8.04 1phnA1 LYS 62 HA -0.22 0.02 0.57 -0.75 4.32 3.93 1phnA1 LYS 62 HB2 -0.21 -0.02 0.13 -0.04 1.87 1.72 1phnA1 LYS 62 HB3 -0.30 0.10 0.21 -0.04 1.79 1.76 1phnA1 LYS 62 HG2 -0.49 -0.06 -0.01 -0.04 1.46 0.87 1phnA1 LYS 62 HG3 -1.94 -0.02 -0.23 -0.04 1.46 -0.77 1phnA1 LYS 62 HD2 -0.42 -0.06 0.01 -0.04 1.69 1.18 1phnA1 LYS 62 HD3 -0.35 0.04 0.15 -0.04 1.68 1.48 1phnA1 LYS 62 HE2 -0.15 0.03 0.03 -0.04 2.99 2.86 1phnA1 LYS 62 HE3 -0.14 -0.02 0.01 -0.04 2.99 2.79 1phnA1 PHE 63 H -0.05 0.71 -0.14 -0.55 8.34 8.31 1phnA1 PHE 63 HA 0.04 0.14 0.83 -0.75 4.62 4.88 1phnA1 PHE 63 HB2 -0.31 0.08 0.17 -0.04 3.15 3.06 1phnA1 PHE 63 HB3 -0.49 -0.13 0.09 -0.04 3.06 2.49 1phnA1 PHE 63 HD2 0.20 0.05 0.03 -0.04 7.28 7.51 1phnA1 PHE 63 HE2 0.17 0.01 -0.04 -0.04 7.38 7.47 1phnA1 PHE 63 HZ 0.14 -0.02 -0.08 -0.04 7.32 7.31 1phnA1 PRO 64 HA -0.05 0.25 0.40 -0.51 4.44 4.54 1phnA1 PRO 64 HB2 0.05 -0.07 0.06 -0.04 2.28 2.28 1phnA1 PRO 64 HB3 -0.01 0.01 0.08 -0.04 2.02 2.07 1phnA1 PRO 64 HG2 0.01 -0.02 0.05 -0.04 2.03 2.03 1phnA1 PRO 64 HG3 -0.01 0.19 0.04 -0.04 2.03 2.20 1phnA1 PRO 64 HD2 0.10 -0.01 0.09 -0.04 3.68 3.82 1phnA1 PRO 64 HD3 -0.03 0.35 -0.67 -0.04 3.65 3.26 1phnA1 TYR 65 H 0.21 0.15 -0.20 -0.55 8.29 7.90 1phnA1 TYR 65 HA -0.07 0.02 0.34 -0.75 4.56 4.09 1phnA1 TYR 65 HB2 -0.08 -0.01 0.09 -0.04 3.06 3.03 1phnA1 TYR 65 HB3 0.01 0.02 0.09 -0.04 2.98 3.06 1phnA1 TYR 65 HD2 0.04 -0.01 -0.13 -0.04 7.15 7.01 1phnA1 TYR 65 HE2 0.54 0.03 -0.03 -0.04 6.85 7.35 1phnA1 THR 66 H -0.61 0.53 -0.37 -0.55 8.28 7.27 1phnA1 THR 66 HA -0.30 0.04 0.39 -0.75 4.39 3.78 1phnA1 THR 66 HB -0.61 -0.11 0.11 -0.04 4.32 3.67 1phnA1 THR 66 HG23 -1.14 -0.01 0.03 -0.04 1.22 0.06 1phnA1 SER 67 H -0.21 0.54 -0.19 -0.55 8.46 8.05 1phnA1 SER 67 HA -0.27 0.21 0.54 -0.75 4.49 4.22 1phnA1 SER 67 HB2 -0.29 -0.02 0.13 -0.04 3.95 3.73 1phnA1 SER 67 HB3 -0.52 -0.05 -0.01 -0.04 3.93 3.31 1phnA1 GLN 68 H -0.14 0.18 -0.22 -0.55 8.47 7.74 1phnA1 GLN 68 HA -0.08 0.22 0.94 -0.75 4.36 4.68 1phnA1 GLN 68 HB2 -0.05 -0.04 0.06 -0.04 2.15 2.08 1phnA1 GLN 68 HB3 -0.05 -0.04 -0.03 -0.04 2.02 1.86 1phnA1 GLN 68 HG2 -0.06 0.02 -0.11 -0.04 2.40 2.20 1phnA1 GLN 68 HG3 -0.07 0.10 -0.14 -0.04 2.39 2.25 1phnA1 GLN 68 HE21 -0.01 -0.03 -0.05 -0.04 6.97 6.84 1phnA1 GLN 68 HE22 -0.03 0.01 -0.05 -0.04 7.69 7.58 1phnA1 MET 69 H -0.19 0.43 0.17 -0.55 8.47 8.33 1phnA1 MET 69 HA -0.11 0.06 0.52 -0.75 4.52 4.25 1phnA1 MET 69 HB2 -0.87 0.02 0.10 -0.04 2.15 1.36 1phnA1 MET 69 HB3 -0.39 0.08 0.00 -0.04 2.03 1.68 1phnA1 MET 69 HG2 -0.10 -0.01 0.06 -0.04 2.63 2.54 1phnA1 MET 69 HG3 -0.09 -0.04 0.12 -0.04 2.56 2.51 1phnA1 MET 69 HE3 -0.01 0.01 0.01 -0.04 2.10 2.07 1phnA1 PRO 70 HA 0.06 0.06 0.53 -0.51 4.44 4.58 1phnA1 PRO 70 HB2 0.05 -0.02 0.02 -0.04 2.28 2.29 1phnA1 PRO 70 HB3 0.02 0.04 0.11 -0.04 2.02 2.15 1phnA1 PRO 70 HG2 0.04 -0.00 0.12 -0.04 2.03 2.15 1phnA1 PRO 70 HG3 0.02 0.01 0.10 -0.04 2.03 2.12 1phnA1 PRO 70 HD2 -0.02 0.02 0.26 -0.04 3.68 3.89 1phnA1 PRO 70 HD3 -0.02 0.24 0.24 -0.04 3.65 4.06 1phnA1 GLY 71 H 0.13 0.13 0.09 -0.55 8.43 8.22 1phnA1 GLY 71 HA2 0.12 0.04 0.32 -0.51 4.01 3.97 1phnA1 GLY 71 HA3 0.26 0.20 0.75 -0.51 4.01 4.70 1phnA1 PRO 72 HA 0.05 0.05 0.53 -0.51 4.44 4.55 1phnA1 PRO 72 HB2 0.07 0.08 0.04 -0.04 2.28 2.43 1phnA1 PRO 72 HB3 0.05 -0.02 0.13 -0.04 2.02 2.14 1phnA1 PRO 72 HG2 0.05 0.11 0.09 -0.04 2.03 2.23 1phnA1 PRO 72 HG3 0.05 0.05 0.09 -0.04 2.03 2.18 1phnA1 PRO 72 HD2 0.06 0.14 0.24 -0.04 3.68 4.08 1phnA1 PRO 72 HD3 0.06 0.10 0.17 -0.04 3.65 3.94 1phnA1 GLN 73 H -0.09 0.06 -0.22 -0.55 8.47 7.68 1phnA1 GLN 73 HA 0.04 0.11 0.44 -0.75 4.36 4.20 1phnA1 GLN 73 HB2 0.04 0.14 0.12 -0.04 2.15 2.41 1phnA1 GLN 73 HB3 -0.03 0.04 0.12 -0.04 2.02 2.11 1phnA1 GLN 73 HG2 -1.37 -0.02 -0.23 -0.04 2.40 0.73 1phnA1 GLN 73 HG3 -0.33 0.11 0.04 -0.04 2.39 2.18 1phnA1 GLN 73 HE21 0.03 -0.05 0.02 -0.04 6.97 6.93 1phnA1 GLN 73 HE22 -0.05 0.03 0.02 -0.04 7.69 7.64 1phnA1 TYR 74 H -0.02 0.22 -0.45 -0.55 8.29 7.49 1phnA1 TYR 74 HA -0.14 0.17 0.84 -0.75 4.56 4.68 1phnA1 TYR 74 HB2 -0.01 0.08 -0.03 -0.04 3.06 3.05 1phnA1 TYR 74 HB3 -0.10 0.16 0.09 -0.04 2.98 3.09 1phnA1 TYR 74 HD2 0.02 0.00 -0.27 -0.04 7.15 6.87 1phnA1 TYR 74 HE2 0.35 0.00 -0.08 -0.04 6.85 7.08 1phnA1 ALA 75 H -0.11 0.42 0.20 -0.55 8.40 8.36 1phnA1 ALA 75 HA -0.08 -0.08 0.44 -0.75 4.34 3.87 1phnA1 ALA 75 HB3 -0.23 -0.00 0.03 -0.04 1.41 1.17 1phnA1 SER 76 H -0.00 0.20 -0.60 -0.55 8.46 7.51 1phnA1 SER 76 HA -0.13 0.29 0.66 -0.75 4.49 4.56 1phnA1 SER 76 HB2 -0.05 -0.01 -0.21 -0.04 3.95 3.64 1phnA1 SER 76 HB3 -0.08 -0.06 -0.63 -0.04 3.93 3.12 1phnA1 SER 77 H -0.04 0.09 -0.12 -0.55 8.46 7.83 1phnA1 SER 77 HA -0.03 0.27 0.81 -0.75 4.49 4.78 1phnA1 SER 77 HB2 -0.01 -0.07 0.17 -0.04 3.95 4.00 1phnA1 SER 77 HB3 0.00 0.13 -0.03 -0.04 3.93 3.99 1phnA1 ALA 78 H -0.02 0.20 0.15 -0.55 8.40 8.18 1phnA1 ALA 78 HA -0.04 0.15 0.49 -0.75 4.34 4.19 1phnA1 ALA 78 HB3 -0.02 0.03 0.11 -0.04 1.41 1.48 1phnA1 VAL 79 H -0.01 0.10 -0.04 -0.55 8.24 7.74 1phnA1 VAL 79 HA -0.01 0.09 0.45 -0.75 4.13 3.91 1phnA1 VAL 79 HB -0.00 0.02 0.10 -0.04 2.12 2.19 1phnA1 VAL 79 HG13 0.00 0.00 0.05 -0.04 0.97 0.98 1phnA1 VAL 79 HG23 0.00 0.03 -0.08 -0.04 0.95 0.87 1phnA1 GLY 80 H -0.02 -0.03 -0.40 -0.55 8.43 7.44 1phnA1 GLY 80 HA2 -0.01 0.14 0.38 -0.51 4.01 4.01 1phnA1 GLY 80 HA3 -0.02 0.20 0.38 -0.51 4.01 4.05 1phnA1 LYS 81 H -0.05 0.52 -0.08 -0.55 8.42 8.26 1phnA1 LYS 81 HA 0.01 0.05 0.57 -0.75 4.32 4.20 1phnA1 LYS 81 HB2 -0.05 0.05 0.16 -0.04 1.87 1.98 1phnA1 LYS 81 HB3 -0.02 -0.06 0.01 -0.04 1.79 1.69 1phnA1 LYS 81 HG2 -0.33 -0.05 0.09 -0.04 1.46 1.14 1phnA1 LYS 81 HG3 -0.20 0.17 0.06 -0.04 1.46 1.44 1phnA1 LYS 81 HD2 -0.11 -0.08 -0.00 -0.04 1.69 1.45 1phnA1 LYS 81 HD3 -0.27 0.06 0.01 -0.04 1.68 1.45 1phnA1 LYS 81 HE2 -0.12 0.10 -0.32 -0.04 2.99 2.62 1phnA1 LYS 81 HE3 -0.07 -0.09 -0.08 -0.04 2.99 2.71 1phnA1 ALA 82 H -0.02 0.50 -0.20 -0.55 8.40 8.13 1phnA1 ALA 82 HA -0.01 0.02 0.49 -0.75 4.34 4.09 1phnA1 ALA 82 HB3 -0.02 0.02 0.11 -0.04 1.41 1.48 1phnA1 LYS 83 H -0.01 0.56 -0.13 -0.55 8.42 8.29 1phnA1 LYS 83 HA -0.05 0.00 0.47 -0.75 4.32 3.99 1phnA1 LYS 83 HB2 -0.01 0.18 0.17 -0.04 1.87 2.16 1phnA1 LYS 83 HB3 -0.00 -0.00 -0.05 -0.04 1.79 1.69 1phnA1 LYS 83 HG2 -0.03 -0.05 0.04 -0.04 1.46 1.38 1phnA1 LYS 83 HG3 -0.02 -0.05 0.02 -0.04 1.46 1.37 1phnA1 LYS 83 HD2 -0.01 0.04 -0.03 -0.04 1.69 1.64 1phnA1 LYS 83 HD3 -0.04 0.02 -0.01 -0.04 1.68 1.61 1phnA1 LYS 83 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1phnA1 LYS 83 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1phnA1 CYS 84 H 0.00 0.47 -0.22 -0.55 8.50 8.20 1phnA1 CYS 84 HA 0.04 0.05 0.53 -0.75 4.58 4.44 1phnA1 CYS 84 HB2 0.01 0.12 0.12 -0.04 2.97 3.18 1phnA1 CYS 84 HB3 0.08 0.06 0.16 -0.04 2.97 3.23 1phnA1 ALA 85 H -0.00 0.55 -0.06 -0.55 8.40 8.34 1phnA1 ALA 85 HA -0.05 0.03 0.47 -0.75 4.34 4.03 1phnA1 ALA 85 HB3 -0.02 0.02 0.08 -0.04 1.41 1.44 1phnA1 ARG 86 H -0.07 0.47 -0.30 -0.55 8.46 8.00 1phnA1 ARG 86 HA -0.19 -0.00 0.45 -0.75 4.34 3.85 1phnA1 ARG 86 HB2 -0.13 0.06 0.13 -0.04 1.90 1.91 1phnA1 ARG 86 HB3 -0.17 0.13 0.20 -0.04 1.80 1.92 1phnA1 ARG 86 HG2 -1.05 -0.04 -0.22 -0.04 1.67 0.32 1phnA1 ARG 86 HG3 -0.27 -0.04 0.01 -0.04 1.67 1.32 1phnA1 ARG 86 HD2 -0.03 -0.03 -0.03 -0.04 3.22 3.08 1phnA1 ARG 86 HD3 -0.09 -0.01 -0.01 -0.04 3.22 3.07 1phnA1 ASP 87 H -0.09 0.62 -0.12 -0.55 8.40 8.27 1phnA1 ASP 87 HA -0.14 0.00 0.38 -0.75 4.63 4.12 1phnA1 ASP 87 HB2 0.22 0.15 0.19 -0.04 2.71 3.23 1phnA1 ASP 87 HB3 0.47 -0.07 -0.05 -0.04 2.70 3.01 1phnA1 ILE 88 H 0.06 0.58 -0.14 -0.55 8.25 8.21 1phnA1 ILE 88 HA 0.20 -0.00 0.51 -0.75 4.18 4.13 1phnA1 ILE 88 HB -0.01 0.11 0.16 -0.04 1.89 2.10 1phnA1 ILE 88 HG12 -0.02 -0.07 0.02 -0.04 1.49 1.38 1phnA1 ILE 88 HG13 0.03 0.07 0.06 -0.04 1.21 1.32 1phnA1 ILE 88 HG23 0.01 -0.02 -0.08 -0.04 0.93 0.81 1phnA1 ILE 88 HD13 -0.17 -0.01 -0.12 -0.04 0.88 0.53 1phnA1 GLY 89 H -0.02 0.56 -0.27 -0.55 8.43 8.16 1phnA1 GLY 89 HA2 0.05 -0.03 0.42 -0.51 4.01 3.95 1phnA1 GLY 89 HA3 0.01 0.08 0.30 -0.51 4.01 3.89 1phnA1 TYR 90 H 0.02 0.52 -0.17 -0.55 8.29 8.11 1phnA1 TYR 90 HA -0.03 -0.01 0.49 -0.75 4.56 4.25 1phnA1 TYR 90 HB2 0.03 0.22 0.19 -0.04 3.06 3.45 1phnA1 TYR 90 HB3 -0.08 -0.05 -0.02 -0.04 2.98 2.79 1phnA1 TYR 90 HD2 -0.02 -0.03 -0.03 -0.04 7.15 7.03 1phnA1 TYR 90 HE2 -0.02 -0.02 -0.03 -0.04 6.85 6.73 1phnA1 TYR 91 H 0.39 0.50 -0.15 -0.55 8.29 8.47 1phnA1 TYR 91 HA 0.08 -0.00 0.40 -0.75 4.56 4.28 1phnA1 TYR 91 HB2 0.11 0.16 0.18 -0.04 3.06 3.47 1phnA1 TYR 91 HB3 0.10 -0.05 -0.04 -0.04 2.98 2.95 1phnA1 TYR 91 HD2 0.11 0.14 -0.00 -0.04 7.15 7.36 1phnA1 TYR 91 HE2 -0.16 -0.00 -0.07 -0.04 6.85 6.57 1phnA1 LEU 92 H 0.18 0.53 -0.16 -0.55 8.37 8.38 1phnA1 LEU 92 HA 0.11 0.00 0.38 -0.75 4.35 4.09 1phnA1 LEU 92 HB2 0.09 0.04 0.07 -0.04 1.64 1.81 1phnA1 LEU 92 HB3 0.06 0.09 0.11 -0.04 1.64 1.86 1phnA1 LEU 92 HG 0.03 -0.03 -0.19 -0.04 1.64 1.41 1phnA1 LEU 92 HD13 0.08 -0.02 0.00 -0.04 0.93 0.95 1phnA1 LEU 92 HD23 0.06 0.02 -0.02 -0.04 0.89 0.90 1phnA1 ARG 93 H 0.02 0.65 -0.15 -0.55 8.46 8.42 1phnA1 ARG 93 HA -0.20 -0.01 0.47 -0.75 4.34 3.84 1phnA1 ARG 93 HB2 -0.06 0.09 0.13 -0.04 1.90 2.02 1phnA1 ARG 93 HB3 -0.14 0.10 0.15 -0.04 1.80 1.88 1phnA1 ARG 93 HG2 -0.81 -0.03 -0.09 -0.04 1.67 0.69 1phnA1 ARG 93 HG3 -0.41 -0.06 0.06 -0.04 1.67 1.22 1phnA1 ARG 93 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.15 1phnA1 ARG 93 HD3 -0.02 -0.00 0.00 -0.04 3.22 3.15 1phnA1 MET 94 H -0.09 0.65 -0.15 -0.55 8.47 8.34 1phnA1 MET 94 HA -0.12 -0.02 0.38 -0.75 4.52 4.00 1phnA1 MET 94 HB2 -0.01 0.15 0.08 -0.04 2.15 2.33 1phnA1 MET 94 HB3 0.02 -0.15 -0.07 -0.04 2.03 1.79 1phnA1 MET 94 HG2 -0.06 0.31 0.01 -0.04 2.63 2.86 1phnA1 MET 94 HG3 -0.04 -0.04 -0.09 -0.04 2.56 2.35 1phnA1 MET 94 HE3 -0.07 0.01 -0.05 -0.04 2.10 1.95 1phnA1 VAL 95 H 0.01 0.53 -0.26 -0.55 8.24 7.97 1phnA1 VAL 95 HA 0.01 -0.02 0.52 -0.75 4.13 3.89 1phnA1 VAL 95 HB 0.06 0.23 0.16 -0.04 2.12 2.53 1phnA1 VAL 95 HG13 0.11 -0.03 -0.15 -0.04 0.97 0.86 1phnA1 VAL 95 HG23 0.16 0.04 -0.04 -0.04 0.95 1.06 1phnA1 THR 96 H -0.06 0.53 -0.09 -0.55 8.28 8.10 1phnA1 THR 96 HA 0.00 -0.00 0.50 -0.75 4.39 4.13 1phnA1 THR 96 HB 0.03 -0.05 0.10 -0.04 4.32 4.35 1phnA1 THR 96 HG23 -0.00 0.06 0.04 -0.04 1.22 1.28 1phnA1 TYR 97 H -0.05 0.46 -0.24 -0.55 8.29 7.91 1phnA1 TYR 97 HA -0.03 0.02 0.45 -0.75 4.56 4.25 1phnA1 TYR 97 HB2 -0.01 0.12 0.16 -0.04 3.06 3.29 1phnA1 TYR 97 HB3 -0.00 -0.08 0.02 -0.04 2.98 2.88 1phnA1 TYR 97 HD2 0.08 -0.05 -0.06 -0.04 7.15 7.08 1phnA1 TYR 97 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.75 1phnA1 CYS 98 H -0.08 0.56 -0.10 -0.55 8.50 8.34 1phnA1 CYS 98 HA -0.24 0.06 0.57 -0.75 4.58 4.21 1phnA1 CYS 98 HB2 -0.71 0.14 0.17 -0.04 2.97 2.52 1phnA1 CYS 98 HB3 -1.37 -0.06 -0.03 -0.04 2.97 1.47 1phnA1 LEU 99 H -0.19 0.52 -0.18 -0.55 8.37 7.97 1phnA1 LEU 99 HA -0.02 -0.02 0.43 -0.75 4.35 3.99 1phnA1 LEU 99 HB2 -0.00 0.14 0.17 -0.04 1.64 1.91 1phnA1 LEU 99 HB3 0.03 0.05 0.02 -0.04 1.64 1.71 1phnA1 LEU 99 HG 0.02 0.14 0.03 -0.04 1.64 1.79 1phnA1 LEU 99 HD13 0.04 -0.04 -0.14 -0.04 0.93 0.75 1phnA1 LEU 99 HD23 0.21 -0.02 -0.14 -0.04 0.89 0.90 1phnA1 VAL 100 H -0.00 0.46 -0.20 -0.55 8.24 7.96 1phnA1 VAL 100 HA 0.02 0.01 0.43 -0.75 4.13 3.84 1phnA1 VAL 100 HB 0.04 0.10 0.21 -0.04 2.12 2.43 1phnA1 VAL 100 HG13 0.01 -0.02 -0.11 -0.04 0.97 0.80 1phnA1 VAL 100 HG23 0.06 0.03 0.05 -0.04 0.95 1.05 1phnA1 VAL 101 H -0.04 0.49 -0.02 -0.55 8.24 8.12 1phnA1 VAL 101 HA -0.01 0.11 0.68 -0.75 4.13 4.16 1phnA1 VAL 101 HB -0.04 -0.11 0.13 -0.04 2.12 2.06 1phnA1 VAL 101 HG13 -0.05 0.04 0.01 -0.04 0.97 0.92 1phnA1 VAL 101 HG23 -0.08 0.01 -0.02 -0.04 0.95 0.82 1phnA1 GLY 102 H -0.05 0.41 -0.28 -0.55 8.43 7.96 1phnA1 GLY 102 HA2 0.06 0.05 0.31 -0.51 4.01 3.92 1phnA1 GLY 102 HA3 0.02 0.01 0.51 -0.51 4.01 4.04 1phnA1 GLY 103 H -0.11 0.45 0.16 -0.55 8.43 8.38 1phnA1 GLY 103 HA2 0.09 0.13 0.58 -0.51 4.01 4.29 1phnA1 GLY 103 HA3 -0.02 -0.04 0.23 -0.51 4.01 3.67 1phnA1 THR 104 H -0.07 0.17 0.12 -0.55 8.28 7.95 1phnA1 THR 104 HA -0.17 0.18 0.51 -0.75 4.39 4.16 1phnA1 THR 104 HB -0.39 -0.01 0.13 -0.04 4.32 4.01 1phnA1 THR 104 HG23 -0.70 0.03 -0.01 -0.04 1.22 0.49 1phnA1 GLY 105 H -0.09 0.12 -0.31 -0.55 8.43 7.60 1phnA1 GLY 105 HA2 -0.09 -0.04 0.27 -0.51 4.01 3.64 1phnA1 GLY 105 HA3 -0.11 0.37 0.35 -0.51 4.01 4.12 1phnA1 PRO 106 HA -0.52 0.07 0.43 -0.51 4.44 3.91 1phnA1 PRO 106 HB2 0.06 0.06 0.03 -0.04 2.28 2.39 1phnA1 PRO 106 HB3 0.11 0.05 0.05 -0.04 2.02 2.19 1phnA1 PRO 106 HG2 -0.03 0.14 -0.22 -0.04 2.03 1.87 1phnA1 PRO 106 HG3 -0.11 0.05 -0.02 -0.04 2.03 1.92 1phnA1 PRO 106 HD2 -0.12 0.18 -0.15 -0.04 3.68 3.55 1phnA1 PRO 106 HD3 -0.11 0.13 0.03 -0.04 3.65 3.66 1phnA1 MET 107 H -0.05 0.24 -0.16 -0.55 8.47 7.95 1phnA1 MET 107 HA 0.03 0.05 0.30 -0.75 4.52 4.15 1phnA1 MET 107 HB2 0.04 0.03 0.06 -0.04 2.15 2.25 1phnA1 MET 107 HB3 0.13 0.06 0.10 -0.04 2.03 2.27 1phnA1 MET 107 HG2 0.09 -0.07 -0.07 -0.04 2.63 2.54 1phnA1 MET 107 HG3 0.04 0.00 -0.00 -0.04 2.56 2.56 1phnA1 MET 107 HE3 0.16 0.03 -0.11 -0.04 2.10 2.13 1phnA1 ASP 108 H -0.01 0.62 -0.05 -0.55 8.40 8.41 1phnA1 ASP 108 HA 0.07 -0.03 0.38 -0.75 4.63 4.29 1phnA1 ASP 108 HB2 -0.03 0.07 0.08 -0.04 2.71 2.78 1phnA1 ASP 108 HB3 0.01 -0.01 -0.01 -0.04 2.70 2.66 1phnA1 GLU 109 H -0.18 0.55 -0.14 -0.55 8.60 8.29 1phnA1 GLU 109 HA -0.06 0.07 0.46 -0.75 4.29 4.00 1phnA1 GLU 109 HB2 -0.54 0.07 0.14 -0.04 2.09 1.72 1phnA1 GLU 109 HB3 -0.22 0.00 -0.02 -0.04 1.99 1.72 1phnA1 GLU 109 HG2 -0.09 -0.01 0.00 -0.04 2.34 2.20 1phnA1 GLU 109 HG3 -0.15 -0.01 0.05 -0.04 2.34 2.19 1phnA1 TYR 110 H -0.16 0.57 0.07 -0.55 8.29 8.23 1phnA1 TYR 110 HA -0.04 0.15 0.68 -0.75 4.56 4.59 1phnA1 TYR 110 HB2 -0.03 0.04 0.07 -0.04 3.06 3.11 1phnA1 TYR 110 HB3 -0.07 -0.03 0.10 -0.04 2.98 2.94 1phnA1 TYR 110 HD2 0.04 0.03 -0.09 -0.04 7.15 7.08 1phnA1 TYR 110 HE2 -0.07 -0.02 -0.02 -0.04 6.85 6.70 1phnA1 LEU 111 H 0.02 0.28 -0.12 -0.55 8.37 8.00 1phnA1 LEU 111 HA -0.05 0.24 1.00 -0.75 4.35 4.78 1phnA1 LEU 111 HB2 -0.10 -0.04 -0.21 -0.04 1.64 1.25 1phnA1 LEU 111 HB3 -0.08 0.02 0.10 -0.04 1.64 1.63 1phnA1 LEU 111 HG -0.31 0.02 -0.02 -0.04 1.64 1.29 1phnA1 LEU 111 HD13 -0.81 -0.01 -0.12 -0.04 0.93 -0.06 1phnA1 LEU 111 HD23 -0.25 -0.01 -0.24 -0.04 0.89 0.34 1phnA1 ILE 112 H 0.00 0.51 0.19 -0.55 8.25 8.41 1phnA1 ILE 112 HA -0.01 0.05 0.33 -0.75 4.18 3.79 1phnA1 ILE 112 HB 0.04 0.02 0.14 -0.04 1.89 2.05 1phnA1 ILE 112 HG12 0.01 0.03 -0.04 -0.04 1.49 1.45 1phnA1 ILE 112 HG13 0.03 -0.01 -0.07 -0.04 1.21 1.12 1phnA1 ILE 112 HG23 -0.01 -0.01 -0.04 -0.04 0.93 0.83 1phnA1 ILE 112 HD13 0.13 -0.02 -0.13 -0.04 0.88 0.81 1phnA1 ALA 113 H 0.00 0.42 -0.03 -0.55 8.40 8.24 1phnA1 ALA 113 HA 0.00 -0.06 0.49 -0.75 4.34 4.01 1phnA1 ALA 113 HB3 0.00 0.04 0.12 -0.04 1.41 1.53 1phnA1 GLY 114 H 0.00 0.09 0.26 -0.55 8.43 8.23 1phnA1 GLY 114 HA2 0.01 -0.08 0.36 -0.51 4.01 3.80 1phnA1 GLY 114 HA3 0.01 0.22 0.54 -0.51 4.01 4.27 1phnA1 LEU 115 H -0.00 0.59 -0.32 -0.55 8.37 8.08 1phnA1 LEU 115 HA -0.00 0.07 0.34 -0.75 4.35 4.00 1phnA1 LEU 115 HB2 -0.02 0.25 0.15 -0.04 1.64 1.97 1phnA1 LEU 115 HB3 -0.01 -0.05 0.15 -0.04 1.64 1.70 1phnA1 LEU 115 HG -0.01 -0.04 -0.19 -0.04 1.64 1.35 1phnA1 LEU 115 HD13 -0.04 -0.01 -0.01 -0.04 0.93 0.83 1phnA1 LEU 115 HD23 0.02 0.00 -0.11 -0.04 0.89 0.77 1phnA1 GLU 116 H -0.00 0.13 -0.05 -0.55 8.60 8.13 1phnA1 GLU 116 HA -0.01 0.11 0.46 -0.75 4.29 4.11 1phnA1 GLU 116 HB2 -0.01 0.05 0.14 -0.04 2.09 2.24 1phnA1 GLU 116 HB3 -0.01 -0.04 0.07 -0.04 1.99 1.97 1phnA1 GLU 116 HG2 -0.01 -0.01 -0.01 -0.04 2.34 2.26 1phnA1 GLU 116 HG3 -0.01 -0.01 0.07 -0.04 2.34 2.34 1phnA1 GLU 117 H 0.01 0.09 -0.21 -0.55 8.60 7.94 1phnA1 GLU 117 HA -0.00 0.04 0.38 -0.75 4.29 3.95 1phnA1 GLU 117 HB2 0.00 -0.04 0.09 -0.04 2.09 2.11 1phnA1 GLU 117 HB3 0.02 0.12 0.13 -0.04 1.99 2.22 1phnA1 GLU 117 HG2 0.01 0.00 -0.02 -0.04 2.34 2.30 1phnA1 GLU 117 HG3 0.02 0.03 -0.28 -0.04 2.34 2.07 1phnA1 ILE 118 H 0.05 0.52 -0.12 -0.55 8.25 8.16 1phnA1 ILE 118 HA 0.22 0.01 0.46 -0.75 4.18 4.11 1phnA1 ILE 118 HB 0.06 0.14 0.13 -0.04 1.89 2.18 1phnA1 ILE 118 HG12 0.08 0.03 -0.00 -0.04 1.49 1.56 1phnA1 ILE 118 HG13 0.28 -0.05 0.03 -0.04 1.21 1.44 1phnA1 ILE 118 HG23 0.11 -0.01 -0.14 -0.04 0.93 0.86 1phnA1 ILE 118 HD13 0.09 0.00 -0.03 -0.04 0.88 0.90 1phnA1 ASN 119 H 0.04 0.61 -0.05 -0.55 8.53 8.59 1phnA1 ASN 119 HA 0.08 -0.04 0.35 -0.75 4.76 4.39 1phnA1 ASN 119 HB2 -0.01 0.06 0.19 -0.04 2.88 3.09 1phnA1 ASN 119 HB3 -0.03 0.14 0.09 -0.04 2.79 2.95 1phnA1 ASN 119 HD21 -0.06 -0.05 -0.06 -0.04 7.03 6.82 1phnA1 ASN 119 HD22 -0.02 -0.01 -0.03 -0.04 7.74 7.65 1phnA1 ARG 120 H 0.00 0.48 -0.15 -0.55 8.46 8.24 1phnA1 ARG 120 HA -0.04 0.03 0.42 -0.75 4.34 4.01 1phnA1 ARG 120 HB2 -0.03 0.03 0.13 -0.04 1.90 2.00 1phnA1 ARG 120 HB3 -0.03 0.03 0.13 -0.04 1.80 1.89 1phnA1 ARG 120 HG2 -0.04 0.01 -0.01 -0.04 1.67 1.58 1phnA1 ARG 120 HG3 -0.03 -0.03 0.04 -0.04 1.67 1.61 1phnA1 ARG 120 HD2 -0.04 0.00 -0.05 -0.04 3.22 3.09 1phnA1 ARG 120 HD3 -0.03 -0.04 -0.01 -0.04 3.22 3.10 1phnA1 THR 121 H -0.03 0.61 -0.05 -0.55 8.28 8.26 1phnA1 THR 121 HA -0.16 -0.01 0.39 -0.75 4.39 3.86 1phnA1 THR 121 HB -0.21 0.05 0.20 -0.04 4.32 4.32 1phnA1 THR 121 HG23 -0.61 -0.03 -0.08 -0.04 1.22 0.46 1phnA1 PHE 122 H 0.09 0.60 -0.06 -0.55 8.34 8.42 1phnA1 PHE 122 HA 0.01 0.11 0.70 -0.75 4.62 4.69 1phnA1 PHE 122 HB2 0.04 0.09 0.04 -0.04 3.15 3.27 1phnA1 PHE 122 HB3 0.04 -0.03 0.09 -0.04 3.06 3.11 1phnA1 PHE 122 HD2 0.02 0.08 0.04 -0.04 7.28 7.39 1phnA1 PHE 122 HE2 0.02 -0.03 -0.02 -0.04 7.38 7.31 1phnA1 PHE 122 HZ 0.02 -0.03 -0.03 -0.04 7.32 7.24 1phnA1 ASP 123 H 0.01 0.30 -0.48 -0.55 8.40 7.68 1phnA1 ASP 123 HA -0.04 0.06 0.30 -0.75 4.63 4.19 1phnA1 ASP 123 HB2 -0.01 0.01 -0.14 -0.04 2.71 2.53 1phnA1 ASP 123 HB3 -0.01 0.06 0.13 -0.04 2.70 2.85 1phnA1 LEU 124 H 0.01 0.54 0.07 -0.55 8.37 8.45 1phnA1 LEU 124 HA -0.12 0.15 0.80 -0.75 4.35 4.42 1phnA1 LEU 124 HB2 0.12 -0.07 0.06 -0.04 1.64 1.71 1phnA1 LEU 124 HB3 0.39 -0.03 -0.02 -0.04 1.64 1.94 1phnA1 LEU 124 HG 0.23 -0.03 -0.29 -0.04 1.64 1.52 1phnA1 LEU 124 HD13 0.20 -0.02 -0.10 -0.04 0.93 0.97 1phnA1 LEU 124 HD23 0.35 0.03 -0.10 -0.04 0.89 1.12 1phnA1 SER 125 H -2.37 0.17 0.13 -0.55 8.46 5.84 1phnA1 SER 125 HA -0.49 0.27 0.82 -0.75 4.49 4.34 1phnA1 SER 125 HB2 -0.94 0.11 0.05 -0.04 3.95 3.12 1phnA1 SER 125 HB3 -2.66 -0.03 0.14 -0.04 3.93 1.34 1phnA1 PRO 126 HA 0.09 0.07 0.41 -0.51 4.44 4.50 1phnA1 PRO 126 HB2 -0.05 -0.01 0.16 -0.04 2.28 2.34 1phnA1 PRO 126 HB3 -0.01 0.18 0.19 -0.04 2.02 2.35 1phnA1 PRO 126 HG2 -0.06 0.06 0.13 -0.04 2.03 2.11 1phnA1 PRO 126 HG3 -0.05 0.06 0.11 -0.04 2.03 2.11 1phnA1 PRO 126 HD2 -0.19 0.04 0.26 -0.04 3.68 3.75 1phnA1 PRO 126 HD3 -0.17 0.43 0.34 -0.04 3.65 4.20 1phnA1 SER 127 H -0.18 0.16 -0.19 -0.55 8.46 7.70 1phnA1 SER 127 HA 0.04 0.05 0.28 -0.75 4.49 4.12 1phnA1 SER 127 HB2 0.15 0.02 0.07 -0.04 3.95 4.15 1phnA1 SER 127 HB3 0.00 0.04 0.07 -0.04 3.93 4.01 1phnA1 TRP 128 H -0.26 0.45 -0.44 -0.55 7.97 7.17 1phnA1 TRP 128 HA -0.25 0.07 0.40 -0.75 4.62 4.09 1phnA1 TRP 128 HB2 -0.50 0.13 0.10 -0.04 3.23 2.92 1phnA1 TRP 128 HB3 -0.42 -0.01 0.01 -0.04 3.23 2.77 1phnA1 TRP 128 HD1 -1.28 -0.01 -0.07 -0.04 7.22 5.81 1phnA1 TRP 128 HE1 -0.22 -0.00 -0.00 -0.04 10.20 9.94 1phnA1 TRP 128 HE3 -0.18 0.03 0.05 -0.04 7.59 7.46 1phnA1 TRP 128 HZ2 0.31 -0.00 0.01 -0.04 7.44 7.72 1phnA1 TRP 128 HZ3 0.00 0.16 0.14 -0.04 7.13 7.39 1phnA1 TRP 128 HH2 -0.08 0.18 0.06 -0.04 7.19 7.31 1phnA1 TYR 129 H 0.13 0.36 -0.07 -0.55 8.29 8.16 1phnA1 TYR 129 HA -0.07 0.04 0.52 -0.75 4.56 4.30 1phnA1 TYR 129 HB2 -0.08 0.16 0.11 -0.04 3.06 3.20 1phnA1 TYR 129 HB3 -0.47 -0.04 0.01 -0.04 2.98 2.45 1phnA1 TYR 129 HD2 -0.11 0.03 -0.04 -0.04 7.15 6.99 1phnA1 TYR 129 HE2 0.16 -0.03 -0.12 -0.04 6.85 6.83 1phnA1 VAL 130 H 0.10 0.40 -0.16 -0.55 8.24 8.03 1phnA1 VAL 130 HA 0.05 0.02 0.35 -0.75 4.13 3.80 1phnA1 VAL 130 HB 0.09 0.06 0.08 -0.04 2.12 2.31 1phnA1 VAL 130 HG13 0.06 -0.01 -0.12 -0.04 0.97 0.86 1phnA1 VAL 130 HG23 0.05 0.05 -0.08 -0.04 0.95 0.93 1phnA1 GLU 131 H 0.15 0.48 -0.24 -0.55 8.60 8.44 1phnA1 GLU 131 HA 0.09 0.01 0.39 -0.75 4.29 4.03 1phnA1 GLU 131 HB2 0.29 0.03 0.11 -0.04 2.09 2.47 1phnA1 GLU 131 HB3 0.22 0.15 0.13 -0.04 1.99 2.44 1phnA1 GLU 131 HG2 0.04 0.05 -0.07 -0.04 2.34 2.32 1phnA1 GLU 131 HG3 0.03 -0.04 -0.29 -0.04 2.34 2.01 1phnA1 ALA 132 H 0.02 0.38 -0.22 -0.55 8.40 8.03 1phnA1 ALA 132 HA -0.02 0.07 0.44 -0.75 4.34 4.08 1phnA1 ALA 132 HB3 -0.08 0.02 0.09 -0.04 1.41 1.41 1phnA1 LEU 133 H 0.01 0.61 -0.15 -0.55 8.37 8.29 1phnA1 LEU 133 HA 0.06 -0.01 0.44 -0.75 4.35 4.09 1phnA1 LEU 133 HB2 0.03 0.11 0.11 -0.04 1.64 1.86 1phnA1 LEU 133 HB3 0.06 -0.08 -0.02 -0.04 1.64 1.57 1phnA1 LEU 133 HG -0.11 0.12 0.03 -0.04 1.64 1.64 1phnA1 LEU 133 HD13 -0.00 -0.01 -0.14 -0.04 0.93 0.74 1phnA1 LEU 133 HD23 0.09 -0.02 -0.02 -0.04 0.89 0.90 1phnA1 ASN 134 H 0.06 0.61 -0.16 -0.55 8.53 8.49 1phnA1 ASN 134 HA 0.02 -0.03 0.48 -0.75 4.76 4.48 1phnA1 ASN 134 HB2 0.05 0.12 0.16 -0.04 2.88 3.17 1phnA1 ASN 134 HB3 0.02 -0.05 -0.01 -0.04 2.79 2.72 1phnA1 ASN 134 HD21 0.04 -0.06 -0.07 -0.04 7.03 6.90 1phnA1 ASN 134 HD22 0.05 -0.01 -0.11 -0.04 7.74 7.64 1phnA1 TYR 135 H 0.14 0.51 -0.29 -0.55 8.29 8.10 1phnA1 TYR 135 HA -0.04 0.02 0.41 -0.75 4.56 4.19 1phnA1 TYR 135 HB2 -0.04 0.02 0.10 -0.04 3.06 3.10 1phnA1 TYR 135 HB3 -0.04 0.19 0.19 -0.04 2.98 3.28 1phnA1 TYR 135 HD2 -0.04 0.02 -0.15 -0.04 7.15 6.94 1phnA1 TYR 135 HE2 -0.03 -0.00 -0.06 -0.04 6.85 6.72 1phnA1 ILE 136 H 0.14 0.46 -0.11 -0.55 8.25 8.19 1phnA1 ILE 136 HA 0.02 0.02 0.38 -0.75 4.18 3.85 1phnA1 ILE 136 HB 0.09 0.09 0.14 -0.04 1.89 2.18 1phnA1 ILE 136 HG12 0.17 -0.04 -0.02 -0.04 1.49 1.56 1phnA1 ILE 136 HG13 0.21 0.14 0.10 -0.04 1.21 1.61 1phnA1 ILE 136 HG23 0.13 -0.02 -0.11 -0.04 0.93 0.89 1phnA1 ILE 136 HD13 0.10 -0.03 -0.08 -0.04 0.88 0.83 1phnA1 LYS 137 H -0.03 0.51 -0.24 -0.55 8.42 8.11 1phnA1 LYS 137 HA -0.17 -0.04 0.33 -0.75 4.32 3.68 1phnA1 LYS 137 HB2 0.02 0.06 0.11 -0.04 1.87 2.01 1phnA1 LYS 137 HB3 -0.05 0.18 0.16 -0.04 1.79 2.04 1phnA1 LYS 137 HG2 -0.04 0.01 -0.09 -0.04 1.46 1.30 1phnA1 LYS 137 HG3 0.05 -0.08 0.04 -0.04 1.46 1.42 1phnA1 LYS 137 HD2 0.04 -0.02 -0.04 -0.04 1.69 1.63 1phnA1 LYS 137 HD3 0.01 0.04 -0.01 -0.04 1.68 1.67 1phnA1 LYS 137 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.92 1phnA1 LYS 137 HE3 0.04 -0.03 -0.01 -0.04 2.99 2.95 1phnA1 ALA 138 H -0.20 0.45 -0.26 -0.55 8.40 7.84 1phnA1 ALA 138 HA -0.20 0.00 0.39 -0.75 4.34 3.78 1phnA1 ALA 138 HB3 -0.18 0.01 0.11 -0.04 1.41 1.31 1phnA1 ASN 139 H -0.37 0.35 -0.39 -0.55 8.53 7.58 1phnA1 ASN 139 HA -0.21 0.18 1.06 -0.75 4.76 5.04 1phnA1 ASN 139 HB2 -0.60 0.13 0.02 -0.04 2.88 2.39 1phnA1 ASN 139 HB3 -0.23 -0.07 0.09 -0.04 2.79 2.54 1phnA1 ASN 139 HD21 -0.55 -0.06 -0.10 -0.04 7.03 6.27 1phnA1 ASN 139 HD22 -0.97 0.41 -0.02 -0.04 7.74 7.12 1phnA1 HIS 140 H -0.49 0.35 0.00 -0.55 8.41 7.72 1phnA1 HIS 140 HA -0.01 0.12 0.48 -0.75 4.63 4.47 1phnA1 HIS 140 HB2 0.01 -0.07 0.07 -0.04 3.26 3.23 1phnA1 HIS 140 HB3 0.01 0.06 0.08 -0.04 3.20 3.30 1phnA1 HIS 140 HD2 0.02 -0.04 -0.12 -0.04 6.97 6.78 1phnA1 HIS 140 HE1 -0.00 0.01 0.00 -0.04 7.75 7.72 1phnA1 GLY 143 H 0.05 0.13 -0.37 -0.55 8.43 7.69 1phnA1 GLY 143 HA2 0.06 0.03 0.20 -0.51 4.01 3.79 1phnA1 GLY 143 HA3 0.06 0.08 0.31 -0.51 4.01 3.94 1phnA1 LEU 144 H 0.46 0.01 -0.36 -0.55 8.37 7.94 1phnA1 LEU 144 HA 0.01 0.13 0.47 -0.75 4.35 4.21 1phnA1 LEU 144 HB2 -0.32 -0.02 -0.08 -0.04 1.64 1.18 1phnA1 LEU 144 HB3 -0.10 -0.11 -0.13 -0.04 1.64 1.26 1phnA1 LEU 144 HG -0.15 0.15 -0.16 -0.04 1.64 1.44 1phnA1 LEU 144 HD13 -0.40 0.01 -0.10 -0.04 0.93 0.41 1phnA1 LEU 144 HD23 -0.05 -0.01 -0.07 -0.04 0.89 0.73 1phnA1 SER 145 H 0.00 0.16 0.19 -0.55 8.46 8.26 1phnA1 SER 145 HA 0.03 0.25 0.83 -0.75 4.49 4.84 1phnA1 SER 145 HB2 0.02 0.14 -0.16 -0.04 3.95 3.91 1phnA1 SER 145 HB3 0.01 -0.03 0.03 -0.04 3.93 3.90 1phnA1 GLY 146 H 0.01 0.20 0.15 -0.55 8.43 8.26 1phnA1 GLY 146 HA2 0.01 0.12 0.37 -0.51 4.01 4.00 1phnA1 GLY 146 HA3 0.01 0.04 0.36 -0.51 4.01 3.90 1phnA1 GLN 147 H 0.00 0.19 0.22 -0.55 8.47 8.35 1phnA1 GLN 147 HA 0.00 0.09 0.49 -0.75 4.36 4.19 1phnA1 GLN 147 HB2 0.01 0.02 0.15 -0.04 2.15 2.29 1phnA1 GLN 147 HB3 0.01 0.04 0.12 -0.04 2.02 2.15 1phnA1 GLN 147 HG2 0.00 -0.03 0.11 -0.04 2.40 2.45 1phnA1 GLN 147 HG3 0.01 0.07 0.07 -0.04 2.39 2.50 1phnA1 GLN 147 HE21 0.00 0.05 -0.03 -0.04 6.97 6.95 1phnA1 GLN 147 HE22 0.00 -0.00 -0.01 -0.04 7.69 7.64 1phnA1 ALA 148 H -0.00 0.21 -0.06 -0.55 8.40 8.01 1phnA1 ALA 148 HA -0.00 0.16 0.57 -0.75 4.34 4.31 1phnA1 ALA 148 HB3 -0.02 0.02 0.12 -0.04 1.41 1.49 1phnA1 ALA 149 H -0.02 0.40 -0.44 -0.55 8.40 7.80 1phnA1 ALA 149 HA -0.15 0.05 0.28 -0.75 4.34 3.77 1phnA1 ALA 149 HB3 0.06 0.05 -0.31 -0.04 1.41 1.17 1phnA1 ASN 150 H 0.00 0.28 -0.34 -0.55 8.53 7.92 1phnA1 ASN 150 HA 0.01 0.04 0.29 -0.75 4.76 4.35 1phnA1 ASN 150 HB2 0.00 0.02 0.07 -0.04 2.88 2.94 1phnA1 ASN 150 HB3 -0.01 0.14 0.12 -0.04 2.79 3.00 1phnA1 ASN 150 HD21 -0.01 0.01 -0.03 -0.04 7.03 6.96 1phnA1 ASN 150 HD22 -0.00 -0.04 -0.01 -0.04 7.74 7.64 1phnA1 GLU 161 H -0.00 0.53 -0.16 -0.55 8.60 8.42 1phnA1 GLU 161 HA -0.04 0.02 0.45 -0.75 4.29 3.97 1phnA1 GLU 161 HB2 0.03 0.10 0.10 -0.04 2.09 2.29 1phnA1 GLU 161 HB3 0.11 -0.01 -0.04 -0.04 1.99 2.01 1phnA1 GLU 161 HG2 0.01 0.03 0.05 -0.04 2.34 2.40 1phnA1 GLU 161 HG3 0.04 -0.08 -0.11 -0.04 2.34 2.15 1phnA1 ALA 162 H -0.01 0.52 -0.17 -0.55 8.40 8.19 1phnA1 ALA 162 HA 0.12 0.03 0.40 -0.75 4.34 4.14 1phnA1 ALA 162 HB3 -0.09 0.02 0.06 -0.04 1.41 1.36 1phnA1 ASN 163 H 0.06 0.68 -0.11 -0.55 8.53 8.61 1phnA1 ASN 163 HA 0.12 0.00 0.45 -0.75 4.76 4.57 1phnA1 ASN 163 HB2 0.05 0.09 0.08 -0.04 2.88 3.06 1phnA1 ASN 163 HB3 0.06 -0.06 0.01 -0.04 2.79 2.76 1phnA1 ASN 163 HD21 0.15 0.04 -0.03 -0.04 7.03 7.14 1phnA1 ASN 163 HD22 0.08 -0.05 -0.08 -0.04 7.74 7.64 1phnA1 THR 164 H -0.04 0.54 -0.26 -0.55 8.28 7.97 1phnA1 THR 164 HA -0.05 0.01 0.41 -0.75 4.39 4.00 1phnA1 THR 164 HB -0.37 0.13 0.14 -0.04 4.32 4.18 1phnA1 THR 164 HG23 -0.31 -0.03 -0.07 -0.04 1.22 0.77 1phnA1 TYR 165 H -0.00 0.44 -0.24 -0.55 8.29 7.94 1phnA1 TYR 165 HA 0.10 0.02 0.43 -0.75 4.56 4.36 1phnA1 TYR 165 HB2 0.05 0.15 0.12 -0.04 3.06 3.35 1phnA1 TYR 165 HB3 0.07 -0.05 0.04 -0.04 2.98 3.00 1phnA1 TYR 165 HD2 -0.05 0.05 -0.04 -0.04 7.15 7.07 1phnA1 TYR 165 HE2 -0.09 -0.08 -0.20 -0.04 6.85 6.44 1phnA1 ILE 166 H 0.17 0.47 -0.10 -0.55 8.25 8.23 1phnA1 ILE 166 HA 0.18 0.04 0.47 -0.75 4.18 4.11 1phnA1 ILE 166 HB 0.12 0.04 0.16 -0.04 1.89 2.18 1phnA1 ILE 166 HG12 0.15 -0.03 0.01 -0.04 1.49 1.57 1phnA1 ILE 166 HG13 0.17 0.06 0.04 -0.04 1.21 1.44 1phnA1 ILE 166 HG23 0.09 -0.01 -0.12 -0.04 0.93 0.85 1phnA1 ILE 166 HD13 0.18 -0.02 -0.17 -0.04 0.88 0.83 1phnA1 ASP 167 H 0.10 0.75 -0.10 -0.55 8.40 8.60 1phnA1 ASP 167 HA 0.07 -0.02 0.36 -0.75 4.63 4.29 1phnA1 ASP 167 HB2 0.05 0.14 0.13 -0.04 2.71 3.00 1phnA1 ASP 167 HB3 0.05 -0.06 -0.00 -0.04 2.70 2.64 1phnA1 TYR 168 H 0.22 0.39 -0.34 -0.55 8.29 8.01 1phnA1 TYR 168 HA 0.04 0.00 0.43 -0.75 4.56 4.28 1phnA1 TYR 168 HB2 0.04 0.07 0.12 -0.04 3.06 3.25 1phnA1 TYR 168 HB3 0.14 0.15 0.15 -0.04 2.98 3.39 1phnA1 TYR 168 HD2 0.08 0.04 -0.07 -0.04 7.15 7.16 1phnA1 TYR 168 HE2 0.04 -0.02 -0.04 -0.04 6.85 6.79 1phnA1 ALA 169 H 0.23 0.47 -0.27 -0.55 8.40 8.28 1phnA1 ALA 169 HA 0.07 0.00 0.41 -0.75 4.34 4.07 1phnA1 ALA 169 HB3 0.26 0.03 0.08 -0.04 1.41 1.74 1phnA1 ILE 170 H 0.08 0.51 -0.07 -0.55 8.25 8.22 1phnA1 ILE 170 HA 0.04 -0.01 0.34 -0.75 4.18 3.80 1phnA1 ILE 170 HB 0.05 0.08 0.13 -0.04 1.89 2.10 1phnA1 ILE 170 HG12 0.05 -0.05 0.01 -0.04 1.49 1.45 1phnA1 ILE 170 HG13 0.07 0.11 0.01 -0.04 1.21 1.36 1phnA1 ILE 170 HG23 0.03 -0.02 -0.13 -0.04 0.93 0.77 1phnA1 ILE 170 HD13 0.05 -0.02 -0.16 -0.04 0.88 0.71 1phnA1 ASN 171 H -0.01 0.61 -0.24 -0.55 8.53 8.34 1phnA1 ASN 171 HA -0.02 -0.03 0.33 -0.75 4.76 4.29 1phnA1 ASN 171 HB2 -0.09 0.12 0.14 -0.04 2.88 3.01 1phnA1 ASN 171 HB3 -0.07 -0.04 0.01 -0.04 2.79 2.66 1phnA1 ASN 171 HD21 0.02 -0.08 -0.05 -0.04 7.03 6.88 1phnA1 ASN 171 HD22 0.02 0.07 -0.11 -0.04 7.74 7.68 1phnA1 ALA 172 H -0.12 0.37 -0.31 -0.55 8.40 7.80 1phnA1 ALA 172 HA -0.10 0.02 0.40 -0.75 4.34 3.90 1phnA1 ALA 172 HB3 -0.12 -0.00 0.10 -0.04 1.41 1.34 1phnA1 LEU 173 H -0.00 0.38 -0.47 -0.55 8.37 7.73 1phnA1 LEU 173 HA 0.00 0.08 0.67 -0.75 4.35 4.35 1phnA1 LEU 173 HB2 0.04 0.12 0.05 -0.04 1.64 1.81 1phnA1 LEU 173 HB3 0.04 -0.14 0.08 -0.04 1.64 1.57 1phnA1 LEU 173 HG 0.08 0.04 -0.12 -0.04 1.64 1.60 1phnA1 LEU 173 HD13 0.06 -0.03 -0.18 -0.04 0.93 0.75 1phnA1 LEU 173 HD23 0.05 -0.02 -0.00 -0.04 0.89 0.88 1phnA1 SER 174 H -0.01 0.36 -0.42 -0.55 8.46 7.84 1phnA1 SER 174 HA -0.00 0.15 0.69 -0.75 4.49 4.58 1phnA1 SER 174 HB2 -0.00 0.02 0.05 -0.04 3.95 3.98 1phnA1 SER 174 HB3 0.01 -0.06 0.01 -0.04 3.93 3.85