============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 7 1.000 16.730 -13.116 15.713 -99.200 -91.000 TYR 15 0.840 12.361 5.603 4.981 -99.200 -91.000 TYR 19 0.840 16.832 15.392 10.131 -99.200 -91.000 PHE 26 1.000 19.405 4.051 -4.554 -99.200 -91.000 TYR 37 0.840 21.151 10.425 -4.426 -99.200 -91.000 TYR 42 0.840 20.144 13.201 5.466 -99.200 -91.000 TYR 46 0.840 14.733 0.728 9.140 -99.200 -91.000 PHE 51 1.000 16.422 -6.425 17.562 -99.200 -91.000 TYR 86 0.840 33.174 1.973 14.215 -99.200 -91.000 PHE 93 1.000 28.319 6.911 -2.549 -99.200 -91.000 TYR 96 0.840 24.341 -1.723 -2.514 -99.200 -91.000 PHE 116 1.000 21.900 5.677 7.776 -99.200 -91.000 TRP 124 1.040 19.818 -7.206 2.221 -99.200 -91.000 TRP6 124 1.020 21.316 -8.343 3.650 -99.200 -91.000 PHE 125 1.000 17.980 -2.717 9.517 -99.200 -91.000 PHE 127 1.000 19.283 -5.933 14.140 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1naeA1 GLY 20 HA2 0.01 -0.04 0.09 -0.51 4.01 3.56 1naeA1 GLY 20 HA3 0.01 -0.10 0.19 -0.51 4.01 3.59 1naeA1 GLY 21 H 0.00 0.03 0.10 -0.55 8.43 8.02 1naeA1 GLY 21 HA2 0.00 -0.05 0.33 -0.51 4.01 3.79 1naeA1 GLY 21 HA3 0.01 0.16 0.77 -0.51 4.01 4.44 1naeA1 THR 22 H 0.00 0.08 0.04 -0.55 8.28 7.85 1naeA1 THR 22 HA 0.01 0.24 0.76 -0.75 4.39 4.65 1naeA1 THR 22 HB 0.01 -0.13 -0.13 -0.04 4.32 4.03 1naeA1 THR 22 HG23 0.01 0.07 -0.25 -0.04 1.22 1.00 1naeA1 ARG 23 H 0.00 0.31 0.20 -0.55 8.46 8.41 1naeA1 ARG 23 HA -0.04 0.03 0.73 -0.75 4.34 4.31 1naeA1 ARG 23 HB2 -0.02 0.04 0.08 -0.04 1.90 1.95 1naeA1 ARG 23 HB3 -0.07 0.11 0.01 -0.04 1.80 1.80 1naeA1 ARG 23 HG2 -0.03 -0.01 0.06 -0.04 1.67 1.65 1naeA1 ARG 23 HG3 -0.00 -0.06 0.04 -0.04 1.67 1.61 1naeA1 ARG 23 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.18 1naeA1 ARG 23 HD3 0.02 -0.01 0.04 -0.04 3.22 3.22 1naeA1 SER 24 H -0.06 0.12 0.21 -0.55 8.46 8.19 1naeA1 SER 24 HA -0.08 0.12 0.66 -0.75 4.49 4.43 1naeA1 SER 24 HB2 0.01 0.08 0.14 -0.04 3.95 4.14 1naeA1 SER 24 HB3 -0.03 0.01 0.17 -0.04 3.93 4.04 1naeA1 ALA 25 H -0.48 0.64 0.17 -0.55 8.40 8.18 1naeA1 ALA 25 HA -0.46 0.11 0.43 -0.75 4.34 3.67 1naeA1 ALA 25 HB3 -1.64 -0.01 -0.11 -0.04 1.41 -0.39 1naeA1 PHE 26 H -0.20 -0.04 -0.35 -0.55 8.34 7.20 1naeA1 PHE 26 HA -0.01 0.39 0.60 -0.75 4.62 4.84 1naeA1 PHE 26 HB2 -0.04 -0.04 0.02 -0.04 3.15 3.04 1naeA1 PHE 26 HB3 -0.02 0.01 0.13 -0.04 3.06 3.14 1naeA1 PHE 26 HD2 -0.00 0.12 -0.07 -0.04 7.28 7.29 1naeA1 PHE 26 HE2 0.03 -0.06 -0.30 -0.04 7.38 7.02 1naeA1 PHE 26 HZ 0.06 0.20 -0.25 -0.04 7.32 7.29 1naeA1 SER 27 H -0.08 0.17 -0.23 -0.55 8.46 7.78 1naeA1 SER 27 HA -0.12 0.16 0.76 -0.75 4.49 4.53 1naeA1 SER 27 HB2 -0.10 0.05 -0.00 -0.04 3.95 3.85 1naeA1 SER 27 HB3 -0.13 -0.02 0.12 -0.04 3.93 3.85 1naeA1 ASN 28 H -0.31 0.07 0.09 -0.55 8.53 7.83 1naeA1 ASN 28 HA -0.33 0.13 0.23 -0.75 4.76 4.04 1naeA1 ASN 28 HB2 -0.53 -0.03 0.08 -0.04 2.88 2.37 1naeA1 ASN 28 HB3 -0.65 -0.01 -0.11 -0.04 2.79 1.98 1naeA1 ASN 28 HD21 -1.63 0.01 -0.07 -0.04 7.03 5.31 1naeA1 ASN 28 HD22 -1.37 0.00 -0.05 -0.04 7.74 6.28 1naeA1 ILE 29 H -0.36 0.79 0.42 -0.55 8.25 8.55 1naeA1 ILE 29 HA -0.22 0.09 0.84 -0.75 4.18 4.15 1naeA1 ILE 29 HB -1.52 -0.03 0.15 -0.04 1.89 0.46 1naeA1 ILE 29 HG12 -0.25 -0.03 -0.07 -0.04 1.49 1.09 1naeA1 ILE 29 HG13 -0.36 0.22 -0.00 -0.04 1.21 1.02 1naeA1 ILE 29 HG23 -0.33 -0.00 -0.16 -0.04 0.93 0.39 1naeA1 ILE 29 HD13 -0.27 -0.04 -0.08 -0.04 0.88 0.45 1naeA1 GLN 30 H -0.03 0.17 0.13 -0.55 8.47 8.20 1naeA1 GLN 30 HA 0.16 0.14 0.53 -0.75 4.36 4.44 1naeA1 GLN 30 HB2 0.06 -0.00 0.15 -0.04 2.15 2.31 1naeA1 GLN 30 HB3 0.09 -0.02 0.07 -0.04 2.02 2.12 1naeA1 GLN 30 HG2 -0.02 0.04 0.03 -0.04 2.40 2.40 1naeA1 GLN 30 HG3 0.01 -0.00 0.03 -0.04 2.39 2.39 1naeA1 GLN 30 HE21 -0.09 -0.01 -0.09 -0.04 6.97 6.73 1naeA1 GLN 30 HE22 -0.12 0.04 -0.09 -0.04 7.69 7.47 1naeA1 ALA 31 H 0.23 0.62 0.27 -0.55 8.40 8.97 1naeA1 ALA 31 HA 0.53 0.08 0.18 -0.75 4.34 4.38 1naeA1 ALA 31 HB3 0.29 0.04 -0.16 -0.04 1.41 1.53 1naeA1 GLU 32 H 0.17 0.14 -0.23 -0.55 8.60 8.13 1naeA1 GLU 32 HA 0.27 0.11 0.47 -0.75 4.29 4.38 1naeA1 GLU 32 HB2 0.01 0.02 0.03 -0.04 2.09 2.11 1naeA1 GLU 32 HB3 0.03 -0.01 -0.14 -0.04 1.99 1.83 1naeA1 GLU 32 HG2 0.03 0.07 -0.32 -0.04 2.34 2.08 1naeA1 GLU 32 HG3 -0.01 -0.01 -0.12 -0.04 2.34 2.16 1naeA1 ASP 33 H 0.26 0.46 -0.61 -0.55 8.40 7.96 1naeA1 ASP 33 HA -0.06 0.16 0.58 -0.75 4.63 4.56 1naeA1 ASP 33 HB2 0.16 0.18 0.15 -0.04 2.71 3.16 1naeA1 ASP 33 HB3 0.08 -0.02 0.18 -0.04 2.70 2.89 1naeA1 TYR 34 H -0.03 0.14 -0.66 -0.55 8.29 7.18 1naeA1 TYR 34 HA -0.54 0.08 0.64 -0.75 4.56 3.99 1naeA1 TYR 34 HB2 -0.36 0.06 0.21 -0.04 3.06 2.93 1naeA1 TYR 34 HB3 -0.44 0.01 0.05 -0.04 2.98 2.56 1naeA1 TYR 34 HD2 0.01 0.09 -0.22 -0.04 7.15 7.00 1naeA1 TYR 34 HE2 0.01 -0.04 -0.11 -0.04 6.85 6.66 1naeA1 ASP 35 H -0.07 0.64 0.47 -0.55 8.40 8.88 1naeA1 ASP 35 HA -0.02 0.18 0.81 -0.75 4.63 4.84 1naeA1 ASP 35 HB2 0.02 -0.06 0.07 -0.04 2.71 2.71 1naeA1 ASP 35 HB3 0.02 -0.01 0.09 -0.04 2.70 2.76 1naeA1 SER 36 H 0.07 0.33 0.28 -0.55 8.46 8.59 1naeA1 SER 36 HA 0.12 0.15 0.48 -0.75 4.49 4.49 1naeA1 SER 36 HB2 0.04 0.01 0.11 -0.04 3.95 4.06 1naeA1 SER 36 HB3 0.04 0.12 0.02 -0.04 3.93 4.07 1naeA1 SER 37 H 0.02 0.33 0.22 -0.55 8.46 8.49 1naeA1 SER 37 HA -0.09 0.09 0.68 -0.75 4.49 4.41 1naeA1 SER 37 HB2 -0.42 0.16 0.20 -0.04 3.95 3.84 1naeA1 SER 37 HB3 -0.71 0.00 -0.33 -0.04 3.93 2.85 1naeA1 TYR 38 H -0.01 0.70 0.38 -0.55 8.29 8.81 1naeA1 TYR 38 HA -0.13 0.14 0.80 -0.75 4.56 4.61 1naeA1 TYR 38 HB2 -0.06 0.02 0.07 -0.04 3.06 3.05 1naeA1 TYR 38 HB3 -0.05 -0.01 0.17 -0.04 2.98 3.05 1naeA1 TYR 38 HD2 -0.04 0.07 0.05 -0.04 7.15 7.19 1naeA1 TYR 38 HE2 0.01 0.02 -0.06 -0.04 6.85 6.78 1naeA1 GLY 39 H -0.89 0.16 -0.05 -0.55 8.43 7.11 1naeA1 GLY 39 HA2 -2.05 0.07 0.36 -0.51 4.01 1.88 1naeA1 GLY 39 HA3 -1.79 0.13 0.82 -0.51 4.01 2.66 1naeA1 PRO 40 HA -0.21 0.11 0.35 -0.51 4.44 4.18 1naeA1 PRO 40 HB2 -0.06 0.07 0.01 -0.04 2.28 2.26 1naeA1 PRO 40 HB3 -0.12 0.03 0.13 -0.04 2.02 2.01 1naeA1 PRO 40 HG2 -0.02 0.03 0.09 -0.04 2.03 2.10 1naeA1 PRO 40 HG3 -0.08 0.06 0.09 -0.04 2.03 2.06 1naeA1 PRO 40 HD2 -0.65 0.12 0.19 -0.04 3.68 3.31 1naeA1 PRO 40 HD3 -0.73 0.11 0.19 -0.04 3.65 3.18 1naeA1 ASN 41 H 0.08 0.02 -0.24 -0.55 8.53 7.85 1naeA1 ASN 41 HA 0.01 0.17 0.65 -0.75 4.76 4.84 1naeA1 ASN 41 HB2 0.24 0.01 0.05 -0.04 2.88 3.13 1naeA1 ASN 41 HB3 0.09 -0.00 0.12 -0.04 2.79 2.95 1naeA1 ASN 41 HD21 0.05 -0.01 -0.03 -0.04 7.03 7.00 1naeA1 ASN 41 HD22 0.10 0.00 -0.03 -0.04 7.74 7.77 1naeA1 LEU 42 H -0.00 0.18 -0.32 -0.55 8.37 7.68 1naeA1 LEU 42 HA 0.17 0.15 0.28 -0.75 4.35 4.20 1naeA1 LEU 42 HB2 -0.07 -0.07 0.08 -0.04 1.64 1.54 1naeA1 LEU 42 HB3 -0.07 0.04 0.04 -0.04 1.64 1.60 1naeA1 LEU 42 HG -0.19 -0.03 -0.08 -0.04 1.64 1.29 1naeA1 LEU 42 HD13 0.07 -0.01 -0.31 -0.04 0.93 0.63 1naeA1 LEU 42 HD23 0.03 0.01 -0.03 -0.04 0.89 0.86 1naeA1 GLN 43 H 0.22 0.52 0.31 -0.55 8.47 8.97 1naeA1 GLN 43 HA 0.10 0.17 0.91 -0.75 4.36 4.79 1naeA1 GLN 43 HB2 0.29 -0.10 -0.05 -0.04 2.15 2.25 1naeA1 GLN 43 HB3 0.23 0.04 -0.16 -0.04 2.02 2.09 1naeA1 GLN 43 HG2 -0.05 0.01 0.03 -0.04 2.40 2.35 1naeA1 GLN 43 HG3 -0.16 0.21 -0.15 -0.04 2.39 2.26 1naeA1 GLN 43 HE21 -0.72 -0.07 -0.02 -0.04 6.97 6.12 1naeA1 GLN 43 HE22 -0.54 0.10 -0.01 -0.04 7.69 7.19 1naeA1 ILE 44 H 0.13 0.20 0.17 -0.55 8.25 8.19 1naeA1 ILE 44 HA 0.01 0.28 0.96 -0.75 4.18 4.67 1naeA1 ILE 44 HB 0.06 -0.02 0.16 -0.04 1.89 2.05 1naeA1 ILE 44 HG12 0.13 -0.03 0.05 -0.04 1.49 1.60 1naeA1 ILE 44 HG13 0.22 -0.05 -0.13 -0.04 1.21 1.21 1naeA1 ILE 44 HG23 -0.02 -0.02 -0.09 -0.04 0.93 0.76 1naeA1 ILE 44 HD13 -0.04 0.01 0.03 -0.04 0.88 0.84 1naeA1 PHE 45 H -0.54 0.61 0.32 -0.55 8.34 8.18 1naeA1 PHE 45 HA 0.05 0.12 0.71 -0.75 4.62 4.75 1naeA1 PHE 45 HB2 0.07 0.00 0.04 -0.04 3.15 3.22 1naeA1 PHE 45 HB3 0.08 0.04 -0.18 -0.04 3.06 2.96 1naeA1 PHE 45 HD2 0.12 0.15 -0.41 -0.04 7.28 7.10 1naeA1 PHE 45 HE2 0.11 -0.04 -0.35 -0.04 7.38 7.05 1naeA1 PHE 45 HZ 0.12 0.00 -0.20 -0.04 7.32 7.20 1naeA1 SER 46 H 0.21 0.11 0.14 -0.55 8.46 8.38 1naeA1 SER 46 HA 0.00 0.17 0.67 -0.75 4.49 4.57 1naeA1 SER 46 HB2 0.04 0.10 0.09 -0.04 3.95 4.14 1naeA1 SER 46 HB3 0.06 -0.06 0.06 -0.04 3.93 3.94 1naeA1 LEU 47 H 0.02 0.73 0.13 -0.55 8.37 8.70 1naeA1 LEU 47 HA 0.14 0.18 0.74 -0.75 4.35 4.65 1naeA1 LEU 47 HB2 -0.02 0.23 -0.22 -0.04 1.64 1.59 1naeA1 LEU 47 HB3 -0.02 -0.09 -0.05 -0.04 1.64 1.44 1naeA1 LEU 47 HG -0.10 -0.08 -0.43 -0.04 1.64 1.00 1naeA1 LEU 47 HD13 -0.21 0.00 -0.16 -0.04 0.93 0.52 1naeA1 LEU 47 HD23 0.07 0.01 -0.17 -0.04 0.89 0.76 1naeA1 PRO 48 HA 0.05 0.09 0.38 -0.51 4.44 4.44 1naeA1 PRO 48 HB2 0.05 0.02 0.04 -0.04 2.28 2.35 1naeA1 PRO 48 HB3 0.05 0.03 0.07 -0.04 2.02 2.13 1naeA1 PRO 48 HG2 0.09 0.06 0.07 -0.04 2.03 2.21 1naeA1 PRO 48 HG3 0.08 0.04 0.06 -0.04 2.03 2.17 1naeA1 PRO 48 HD2 0.08 0.10 0.16 -0.04 3.68 3.98 1naeA1 PRO 48 HD3 0.14 0.19 0.20 -0.04 3.65 4.15 1naeA1 GLY 49 H 0.02 0.11 -0.23 -0.55 8.43 7.79 1naeA1 GLY 49 HA2 0.02 0.09 0.41 -0.51 4.01 4.03 1naeA1 GLY 49 HA3 0.02 -0.01 0.27 -0.51 4.01 3.78 1naeA1 GLY 50 H 0.02 0.33 -0.58 -0.55 8.43 7.65 1naeA1 GLY 50 HA2 0.01 0.03 0.33 -0.51 4.01 3.87 1naeA1 GLY 50 HA3 0.01 0.15 0.78 -0.51 4.01 4.43 1naeA1 GLY 51 H 0.00 0.08 0.14 -0.55 8.43 8.11 1naeA1 GLY 51 HA2 -0.00 0.01 0.35 -0.51 4.01 3.86 1naeA1 GLY 51 HA3 0.00 0.13 0.61 -0.51 4.01 4.25 1naeA1 SER 52 H -0.02 0.23 0.26 -0.55 8.46 8.38 1naeA1 SER 52 HA -0.12 0.19 0.91 -0.75 4.49 4.72 1naeA1 SER 52 HB2 -0.04 -0.07 -0.01 -0.04 3.95 3.78 1naeA1 SER 52 HB3 -0.12 0.07 0.05 -0.04 3.93 3.89 1naeA1 ALA 53 H -0.53 0.65 0.41 -0.55 8.40 8.39 1naeA1 ALA 53 HA -0.11 0.16 0.79 -0.75 4.34 4.43 1naeA1 ALA 53 HB3 -0.25 -0.01 -0.15 -0.04 1.41 0.96 1naeA1 ILE 54 H -0.00 0.58 0.36 -0.55 8.25 8.64 1naeA1 ILE 54 HA 0.01 0.40 1.16 -0.75 4.18 4.99 1naeA1 ILE 54 HB 0.07 0.04 0.07 -0.04 1.89 2.03 1naeA1 ILE 54 HG12 0.12 0.04 0.08 -0.04 1.49 1.70 1naeA1 ILE 54 HG13 -0.01 -0.06 -0.07 -0.04 1.21 1.03 1naeA1 ILE 54 HG23 0.24 0.01 -0.21 -0.04 0.93 0.92 1naeA1 ILE 54 HD13 0.15 0.04 -0.10 -0.04 0.88 0.93 1naeA1 GLY 55 H 0.24 0.58 0.35 -0.55 8.43 9.06 1naeA1 GLY 55 HA2 0.04 0.21 0.72 -0.51 4.01 4.47 1naeA1 GLY 55 HA3 0.32 0.00 0.29 -0.51 4.01 4.12 1naeA1 TYR 56 H -0.46 0.13 0.13 -0.55 8.29 7.54 1naeA1 TYR 56 HA -0.19 0.01 0.28 -0.75 4.56 3.91 1naeA1 TYR 56 HB2 -0.01 0.21 0.22 -0.04 3.06 3.44 1naeA1 TYR 56 HB3 -0.06 0.00 0.16 -0.04 2.98 3.04 1naeA1 TYR 56 HD2 -0.07 -0.03 -0.19 -0.04 7.15 6.82 1naeA1 TYR 56 HE2 -0.25 0.00 -0.06 -0.04 6.85 6.50 1naeA1 ILE 57 H -0.17 0.01 -0.13 -0.55 8.25 7.41 1naeA1 ILE 57 HA -0.24 0.12 0.62 -0.75 4.18 3.92 1naeA1 ILE 57 HB -0.27 -0.03 0.12 -0.04 1.89 1.67 1naeA1 ILE 57 HG12 -0.22 0.02 -0.09 -0.04 1.49 1.17 1naeA1 ILE 57 HG13 -0.11 -0.01 -0.29 -0.04 1.21 0.76 1naeA1 ILE 57 HG23 -0.38 0.01 -0.23 -0.04 0.93 0.28 1naeA1 ILE 57 HD13 -0.76 0.06 -0.12 -0.04 0.88 0.02 1naeA1 GLU 58 H -1.46 0.21 0.10 -0.55 8.60 6.90 1naeA1 GLU 58 HA -0.27 0.11 0.59 -0.75 4.29 3.96 1naeA1 GLU 58 HB2 -0.72 0.06 -0.06 -0.04 2.09 1.33 1naeA1 GLU 58 HB3 -0.24 -0.00 0.07 -0.04 1.99 1.77 1naeA1 GLU 58 HG2 -0.28 0.09 -0.45 -0.04 2.34 1.65 1naeA1 GLU 58 HG3 -0.71 0.02 -0.31 -0.04 2.34 1.30 1naeA1 ASN 59 H -0.09 0.12 -0.02 -0.55 8.53 8.00 1naeA1 ASN 59 HA 0.04 -0.02 0.10 -0.75 4.76 4.13 1naeA1 ASN 59 HB2 0.00 0.10 0.10 -0.04 2.88 3.04 1naeA1 ASN 59 HB3 0.02 -0.06 0.09 -0.04 2.79 2.81 1naeA1 ASN 59 HD21 0.03 -0.02 -0.00 -0.04 7.03 7.00 1naeA1 ASN 59 HD22 0.03 -0.04 -0.01 -0.04 7.74 7.68 1naeA1 GLY 60 H 0.13 0.86 0.45 -0.55 8.43 9.33 1naeA1 GLY 60 HA2 0.13 -0.02 0.37 -0.51 4.01 3.98 1naeA1 GLY 60 HA3 0.19 0.06 0.53 -0.51 4.01 4.29 1naeA1 TYR 61 H 0.36 0.39 -0.16 -0.55 8.29 8.33 1naeA1 TYR 61 HA 0.21 0.13 0.64 -0.75 4.56 4.78 1naeA1 TYR 61 HB2 0.14 0.03 0.18 -0.04 3.06 3.37 1naeA1 TYR 61 HB3 0.09 0.05 0.16 -0.04 2.98 3.23 1naeA1 TYR 61 HD2 -0.02 0.07 -0.09 -0.04 7.15 7.07 1naeA1 TYR 61 HE2 -0.06 0.12 -0.03 -0.04 6.85 6.84 1naeA1 SER 62 H 0.19 0.58 0.48 -0.55 8.46 9.16 1naeA1 SER 62 HA 0.19 0.20 0.77 -0.75 4.49 4.90 1naeA1 SER 62 HB2 0.03 0.03 0.03 -0.04 3.95 4.01 1naeA1 SER 62 HB3 0.06 0.01 0.05 -0.04 3.93 4.00 1naeA1 THR 63 H 0.13 0.46 0.37 -0.55 8.28 8.69 1naeA1 THR 63 HA -0.10 0.16 0.82 -0.75 4.39 4.52 1naeA1 THR 63 HB -0.23 0.07 0.15 -0.04 4.32 4.26 1naeA1 THR 63 HG23 -0.26 -0.00 -0.08 -0.04 1.22 0.84 1naeA1 THR 64 H -0.13 0.70 0.35 -0.55 8.28 8.65 1naeA1 THR 64 HA 0.08 0.28 0.98 -0.75 4.39 4.97 1naeA1 THR 64 HB -0.01 -0.07 0.04 -0.04 4.32 4.24 1naeA1 THR 64 HG23 0.06 -0.01 -0.24 -0.04 1.22 0.99 1naeA1 TYR 65 H 0.31 0.77 0.27 -0.55 8.29 9.08 1naeA1 TYR 65 HA 0.17 0.09 0.89 -0.75 4.56 4.95 1naeA1 TYR 65 HB2 0.33 -0.05 0.12 -0.04 3.06 3.42 1naeA1 TYR 65 HB3 0.22 0.07 0.01 -0.04 2.98 3.23 1naeA1 TYR 65 HD2 0.24 0.17 -0.21 -0.04 7.15 7.30 1naeA1 TYR 65 HE2 0.22 0.00 -0.22 -0.04 6.85 6.81 1naeA1 LYS 66 H 0.11 0.17 0.13 -0.55 8.42 8.28 1naeA1 LYS 66 HA 0.10 -0.04 0.44 -0.75 4.32 4.06 1naeA1 LYS 66 HB2 0.06 0.02 0.15 -0.04 1.87 2.06 1naeA1 LYS 66 HB3 0.05 0.08 -0.03 -0.04 1.79 1.85 1naeA1 LYS 66 HG2 0.05 -0.05 -0.04 -0.04 1.46 1.38 1naeA1 LYS 66 HG3 0.03 0.05 0.00 -0.04 1.46 1.51 1naeA1 LYS 66 HD2 0.03 0.05 0.00 -0.04 1.69 1.73 1naeA1 LYS 66 HD3 0.05 -0.08 0.06 -0.04 1.68 1.67 1naeA1 LYS 66 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 1naeA1 LYS 66 HE3 0.03 0.03 -0.01 -0.04 2.99 3.00 1naeA1 ASN 67 H 0.08 0.04 0.07 -0.55 8.53 8.18 1naeA1 ASN 67 HA 0.06 -0.03 0.20 -0.75 4.76 4.24 1naeA1 ASN 67 HB2 0.04 0.08 -0.19 -0.04 2.88 2.77 1naeA1 ASN 67 HB3 0.04 0.03 0.10 -0.04 2.79 2.91 1naeA1 ASN 67 HD21 0.03 -0.01 -0.02 -0.04 7.03 6.98 1naeA1 ASN 67 HD22 0.03 0.08 -0.04 -0.04 7.74 7.76 1naeA1 ILE 68 H 0.12 0.67 0.20 -0.55 8.25 8.69 1naeA1 ILE 68 HA -0.02 0.26 0.80 -0.75 4.18 4.47 1naeA1 ILE 68 HB 0.20 -0.03 0.07 -0.04 1.89 2.09 1naeA1 ILE 68 HG12 0.19 0.08 -0.21 -0.04 1.49 1.51 1naeA1 ILE 68 HG13 0.24 -0.06 -0.08 -0.04 1.21 1.27 1naeA1 ILE 68 HG23 -0.40 -0.01 -0.31 -0.04 0.93 0.16 1naeA1 ILE 68 HD13 0.07 0.01 -0.17 -0.04 0.88 0.74 1naeA1 ASP 69 H -0.09 0.89 0.24 -0.55 8.40 8.89 1naeA1 ASP 69 HA 0.05 0.09 0.52 -0.75 4.63 4.54 1naeA1 ASP 69 HB2 0.00 0.12 -0.07 -0.04 2.71 2.72 1naeA1 ASP 69 HB3 -0.01 -0.09 0.13 -0.04 2.70 2.69 1naeA1 PHE 70 H 0.25 0.93 0.10 -0.55 8.34 9.06 1naeA1 PHE 70 HA -0.33 0.03 0.51 -0.75 4.62 4.08 1naeA1 PHE 70 HB2 -0.09 0.21 -0.31 -0.04 3.15 2.92 1naeA1 PHE 70 HB3 -0.08 0.17 -0.14 -0.04 3.06 2.97 1naeA1 PHE 70 HD2 -0.25 0.12 -0.08 -0.04 7.28 7.02 1naeA1 PHE 70 HE2 -0.91 0.00 -0.14 -0.04 7.38 6.29 1naeA1 PHE 70 HZ -1.32 -0.01 -0.15 -0.04 7.32 5.80 1naeA1 GLY 71 H 0.14 0.02 -0.49 -0.55 8.43 7.55 1naeA1 GLY 71 HA2 0.12 0.05 0.27 -0.51 4.01 3.95 1naeA1 GLY 71 HA3 0.23 0.03 0.24 -0.51 4.01 4.00 1naeA1 ASP 72 H 0.12 0.14 0.19 -0.55 8.40 8.30 1naeA1 ASP 72 HA 0.07 0.14 0.73 -0.75 4.63 4.82 1naeA1 ASP 72 HB2 0.02 0.01 0.12 -0.04 2.71 2.82 1naeA1 ASP 72 HB3 0.03 0.03 0.20 -0.04 2.70 2.92 1naeA1 GLY 73 H 0.26 0.46 -0.07 -0.55 8.43 8.53 1naeA1 GLY 73 HA2 0.14 0.11 0.16 -0.51 4.01 3.90 1naeA1 GLY 73 HA3 0.11 0.12 0.85 -0.51 4.01 4.58 1naeA1 ALA 74 H 0.20 0.41 0.33 -0.55 8.40 8.79 1naeA1 ALA 74 HA 0.33 0.10 0.49 -0.75 4.34 4.50 1naeA1 ALA 74 HB3 0.39 0.01 0.00 -0.04 1.41 1.77 1naeA1 THR 75 H 0.20 0.47 0.35 -0.55 8.28 8.76 1naeA1 THR 75 HA 0.12 0.32 0.85 -0.75 4.39 4.93 1naeA1 THR 75 HB 0.08 0.04 0.24 -0.04 4.32 4.63 1naeA1 THR 75 HG23 0.08 -0.03 -0.15 -0.04 1.22 1.07 1naeA1 SER 76 H 0.25 0.29 0.26 -0.55 8.46 8.71 1naeA1 SER 76 HA 0.15 0.20 0.91 -0.75 4.49 5.00 1naeA1 SER 76 HB2 0.11 0.04 -0.15 -0.04 3.95 3.91 1naeA1 SER 76 HB3 0.15 -0.07 0.02 -0.04 3.93 3.99 1naeA1 VAL 77 H 0.12 0.69 0.32 -0.55 8.24 8.82 1naeA1 VAL 77 HA -0.10 0.25 1.00 -0.75 4.13 4.52 1naeA1 VAL 77 HB 0.22 -0.02 -0.13 -0.04 2.12 2.15 1naeA1 VAL 77 HG13 0.04 0.01 -0.18 -0.04 0.97 0.80 1naeA1 VAL 77 HG23 -0.47 0.00 -0.14 -0.04 0.95 0.30 1naeA1 THR 78 H -0.08 0.79 0.36 -0.55 8.28 8.80 1naeA1 THR 78 HA 0.02 0.30 0.85 -0.75 4.39 4.81 1naeA1 THR 78 HB 0.17 -0.03 0.01 -0.04 4.32 4.43 1naeA1 THR 78 HG23 0.10 -0.02 -0.27 -0.04 1.22 0.99 1naeA1 ALA 79 H -0.03 0.83 0.38 -0.55 8.40 9.03 1naeA1 ALA 79 HA -0.02 0.21 1.14 -0.75 4.34 4.91 1naeA1 ALA 79 HB3 -0.04 -0.00 0.00 -0.04 1.41 1.33 1naeA1 ARG 80 H -0.68 0.65 0.32 -0.55 8.46 8.21 1naeA1 ARG 80 HA -0.36 0.25 0.87 -0.75 4.34 4.35 1naeA1 ARG 80 HB2 -2.00 0.01 0.03 -0.04 1.90 -0.10 1naeA1 ARG 80 HB3 -1.47 -0.19 0.27 -0.04 1.80 0.37 1naeA1 ARG 80 HG2 -0.23 -0.01 -0.18 -0.04 1.67 1.20 1naeA1 ARG 80 HG3 -0.25 0.02 -0.19 -0.04 1.67 1.22 1naeA1 ARG 80 HD2 -0.17 0.01 -0.08 -0.04 3.22 2.93 1naeA1 ARG 80 HD3 -0.44 -0.03 -0.05 -0.04 3.22 2.66 1naeA1 VAL 81 H -0.07 0.61 0.37 -0.55 8.24 8.59 1naeA1 VAL 81 HA 0.05 0.31 1.12 -0.75 4.13 4.86 1naeA1 VAL 81 HB -0.04 -0.01 0.01 -0.04 2.12 2.05 1naeA1 VAL 81 HG13 -0.01 -0.04 -0.31 -0.04 0.97 0.57 1naeA1 VAL 81 HG23 -0.06 0.03 -0.05 -0.04 0.95 0.82 1naeA1 ALA 82 H -0.19 0.53 0.36 -0.55 8.40 8.56 1naeA1 ALA 82 HA -0.33 0.26 0.85 -0.75 4.34 4.37 1naeA1 ALA 82 HB3 -0.93 -0.01 -0.27 -0.04 1.41 0.16 1naeA1 THR 83 H -0.29 0.27 0.20 -0.55 8.28 7.91 1naeA1 THR 83 HA -0.86 0.04 0.42 -0.75 4.39 3.24 1naeA1 THR 83 HB -0.12 0.06 -0.20 -0.04 4.32 4.03 1naeA1 THR 83 HG23 -0.14 -0.01 -0.34 -0.04 1.22 0.69 1naeA1 GLN 84 H -0.99 0.24 0.06 -0.55 8.47 7.23 1naeA1 GLN 84 HA -0.33 0.03 0.65 -0.75 4.36 3.96 1naeA1 GLN 84 HB2 -0.37 0.05 0.00 -0.04 2.15 1.80 1naeA1 GLN 84 HB3 -0.20 0.08 0.05 -0.04 2.02 1.90 1naeA1 GLN 84 HG2 -0.34 0.07 -0.37 -0.04 2.40 1.72 1naeA1 GLN 84 HG3 -1.08 -0.13 -0.18 -0.04 2.39 0.96 1naeA1 GLN 84 HE21 0.05 0.07 0.02 -0.04 6.97 7.08 1naeA1 GLN 84 HE22 -0.05 -0.19 0.08 -0.04 7.69 7.49 1naeA1 ASN 85 H -0.23 0.18 -0.10 -0.55 8.53 7.84 1naeA1 ASN 85 HA -0.08 0.10 0.73 -0.75 4.76 4.75 1naeA1 ASN 85 HB2 -0.04 -0.00 -0.00 -0.04 2.88 2.80 1naeA1 ASN 85 HB3 -0.03 0.11 0.01 -0.04 2.79 2.84 1naeA1 ASN 85 HD21 -0.03 0.03 -0.13 -0.04 7.03 6.86 1naeA1 ASN 85 HD22 -0.04 -0.10 -0.17 -0.04 7.74 7.39 1naeA1 ALA 86 H -0.04 0.07 0.10 -0.55 8.40 7.98 1naeA1 ALA 86 HA -0.02 0.24 0.32 -0.75 4.34 4.13 1naeA1 ALA 86 HB3 0.00 -0.02 0.09 -0.04 1.41 1.45 1naeA1 THR 87 H 0.01 0.61 0.30 -0.55 8.28 8.65 1naeA1 THR 87 HA 0.02 0.06 0.45 -0.75 4.39 4.17 1naeA1 THR 87 HB 0.01 0.19 -0.34 -0.04 4.32 4.14 1naeA1 THR 87 HG23 0.03 0.02 -0.29 -0.04 1.22 0.94 1naeA1 THR 88 H 0.00 0.11 0.16 -0.55 8.28 8.00 1naeA1 THR 88 HA -0.14 0.32 1.20 -0.75 4.39 5.02 1naeA1 THR 88 HB -0.36 0.05 -0.04 -0.04 4.32 3.93 1naeA1 THR 88 HG23 -0.03 0.00 -0.21 -0.04 1.22 0.94 1naeA1 ILE 89 H -0.17 0.59 0.27 -0.55 8.25 8.39 1naeA1 ILE 89 HA -0.22 0.30 0.86 -0.75 4.18 4.36 1naeA1 ILE 89 HB -0.12 -0.07 0.10 -0.04 1.89 1.75 1naeA1 ILE 89 HG12 0.28 0.03 -0.15 -0.04 1.49 1.61 1naeA1 ILE 89 HG13 0.06 -0.10 -0.51 -0.04 1.21 0.62 1naeA1 ILE 89 HG23 -0.42 0.02 -0.20 -0.04 0.93 0.29 1naeA1 ILE 89 HD13 0.10 -0.00 -0.16 -0.04 0.88 0.77 1naeA1 GLN 90 H -0.22 0.65 0.28 -0.55 8.47 8.64 1naeA1 GLN 90 HA -0.13 0.14 0.85 -0.75 4.36 4.47 1naeA1 GLN 90 HB2 -0.13 -0.02 0.17 -0.04 2.15 2.13 1naeA1 GLN 90 HB3 -0.08 0.05 -0.03 -0.04 2.02 1.92 1naeA1 GLN 90 HG2 -0.10 -0.01 -0.03 -0.04 2.40 2.23 1naeA1 GLN 90 HG3 -0.11 -0.03 -0.05 -0.04 2.39 2.15 1naeA1 GLN 90 HE21 -0.02 0.02 -0.05 -0.04 6.97 6.88 1naeA1 GLN 90 HE22 -0.03 -0.04 -0.07 -0.04 7.69 7.51 1naeA1 VAL 91 H -0.06 0.79 0.39 -0.55 8.24 8.81 1naeA1 VAL 91 HA -0.06 0.29 0.96 -0.75 4.13 4.57 1naeA1 VAL 91 HB 0.05 -0.08 0.11 -0.04 2.12 2.16 1naeA1 VAL 91 HG13 0.23 -0.00 -0.15 -0.04 0.97 1.01 1naeA1 VAL 91 HG23 -0.03 0.01 -0.22 -0.04 0.95 0.66 1naeA1 ARG 92 H -0.02 0.76 0.29 -0.55 8.46 8.94 1naeA1 ARG 92 HA -0.03 0.20 1.13 -0.75 4.34 4.89 1naeA1 ARG 92 HB2 -0.02 -0.09 -0.16 -0.04 1.90 1.60 1naeA1 ARG 92 HB3 -0.02 0.11 -0.17 -0.04 1.80 1.68 1naeA1 ARG 92 HG2 -0.04 -0.08 -0.31 -0.04 1.67 1.20 1naeA1 ARG 92 HG3 -0.05 -0.07 -0.25 -0.04 1.67 1.26 1naeA1 ARG 92 HD2 -0.03 -0.03 -0.28 -0.04 3.22 2.85 1naeA1 ARG 92 HD3 -0.02 0.31 -0.41 -0.04 3.22 3.06 1naeA1 LEU 93 H -0.03 0.61 0.19 -0.55 8.37 8.59 1naeA1 LEU 93 HA -0.04 0.19 0.81 -0.75 4.35 4.56 1naeA1 LEU 93 HB2 -0.05 0.05 0.23 -0.04 1.64 1.83 1naeA1 LEU 93 HB3 -0.04 -0.07 0.08 -0.04 1.64 1.57 1naeA1 LEU 93 HG -0.13 0.03 -0.00 -0.04 1.64 1.49 1naeA1 LEU 93 HD13 -0.06 -0.01 0.02 -0.04 0.93 0.84 1naeA1 LEU 93 HD23 -0.09 0.03 0.05 -0.04 0.89 0.84 1naeA1 GLY 94 H 0.02 0.73 0.18 -0.55 8.43 8.81 1naeA1 GLY 94 HA2 0.02 -0.04 0.37 -0.51 4.01 3.84 1naeA1 GLY 94 HA3 -0.00 0.05 0.18 -0.51 4.01 3.73 1naeA1 SER 95 H -0.00 0.60 0.04 -0.55 8.46 8.56 1naeA1 SER 95 HA 0.01 0.18 0.52 -0.75 4.49 4.45 1naeA1 SER 95 HB2 -0.01 0.06 0.07 -0.04 3.95 4.03 1naeA1 SER 95 HB3 -0.00 0.05 -0.28 -0.04 3.93 3.65 1naeA1 PRO 96 HA -0.02 0.10 0.39 -0.51 4.44 4.40 1naeA1 PRO 96 HB2 -0.02 0.04 -0.09 -0.04 2.28 2.17 1naeA1 PRO 96 HB3 -0.01 0.07 0.01 -0.04 2.02 2.05 1naeA1 PRO 96 HG2 -0.01 0.07 -0.02 -0.04 2.03 2.03 1naeA1 PRO 96 HG3 0.01 0.05 -0.07 -0.04 2.03 1.98 1naeA1 PRO 96 HD2 -0.01 0.10 0.12 -0.04 3.68 3.85 1naeA1 PRO 96 HD3 0.01 0.14 0.00 -0.04 3.65 3.76 1naeA1 SER 97 H -0.02 -0.00 -0.48 -0.55 8.46 7.41 1naeA1 SER 97 HA -0.02 0.18 0.68 -0.75 4.49 4.58 1naeA1 SER 97 HB2 -0.02 -0.05 -0.05 -0.04 3.95 3.79 1naeA1 SER 97 HB3 -0.02 0.01 0.04 -0.04 3.93 3.92 1naeA1 GLY 98 H -0.02 0.52 -0.30 -0.55 8.43 8.09 1naeA1 GLY 98 HA2 -0.02 0.03 0.49 -0.51 4.01 4.00 1naeA1 GLY 98 HA3 -0.02 0.33 0.47 -0.51 4.01 4.28 1naeA1 THR 99 H -0.02 0.08 0.19 -0.55 8.28 7.98 1naeA1 THR 99 HA -0.02 0.04 0.41 -0.75 4.39 4.06 1naeA1 THR 99 HB -0.04 -0.08 0.13 -0.04 4.32 4.29 1naeA1 THR 99 HG23 -0.03 0.03 -0.10 -0.04 1.22 1.08 1naeA1 LEU 100 H -0.02 0.13 0.17 -0.55 8.37 8.11 1naeA1 LEU 100 HA -0.02 0.14 0.73 -0.75 4.35 4.44 1naeA1 LEU 100 HB2 -0.02 0.07 0.08 -0.04 1.64 1.74 1naeA1 LEU 100 HB3 -0.01 -0.04 0.19 -0.04 1.64 1.74 1naeA1 LEU 100 HG -0.01 -0.03 -0.29 -0.04 1.64 1.27 1naeA1 LEU 100 HD13 -0.04 0.04 -0.05 -0.04 0.93 0.84 1naeA1 LEU 100 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77 1naeA1 LEU 101 H -0.02 0.64 0.42 -0.55 8.37 8.86 1naeA1 LEU 101 HA -0.02 0.05 0.63 -0.75 4.35 4.26 1naeA1 LEU 101 HB2 0.00 0.03 0.02 -0.04 1.64 1.65 1naeA1 LEU 101 HB3 -0.03 -0.00 0.04 -0.04 1.64 1.61 1naeA1 LEU 101 HG -0.06 0.03 -0.09 -0.04 1.64 1.49 1naeA1 LEU 101 HD13 -0.18 -0.01 -0.22 -0.04 0.93 0.49 1naeA1 LEU 101 HD23 -0.10 0.01 -0.13 -0.04 0.89 0.62 1naeA1 GLY 102 H -0.00 0.39 0.25 -0.55 8.43 8.52 1naeA1 GLY 102 HA2 0.02 0.06 0.25 -0.51 4.01 3.83 1naeA1 GLY 102 HA3 0.04 0.26 0.56 -0.51 4.01 4.36 1naeA1 THR 103 H 0.02 0.28 0.16 -0.55 8.28 8.19 1naeA1 THR 103 HA -0.16 0.21 0.95 -0.75 4.39 4.65 1naeA1 THR 103 HB -0.11 -0.01 0.06 -0.04 4.32 4.21 1naeA1 THR 103 HG23 -0.67 -0.01 -0.29 -0.04 1.22 0.21 1naeA1 ILE 104 H -0.18 0.81 0.24 -0.55 8.25 8.58 1naeA1 ILE 104 HA -0.04 0.12 0.66 -0.75 4.18 4.18 1naeA1 ILE 104 HB -0.10 -0.09 0.13 -0.04 1.89 1.79 1naeA1 ILE 104 HG12 -0.03 0.03 -0.22 -0.04 1.49 1.24 1naeA1 ILE 104 HG13 -0.07 0.01 -0.14 -0.04 1.21 0.97 1naeA1 ILE 104 HG23 -0.02 0.01 -0.33 -0.04 0.93 0.55 1naeA1 ILE 104 HD13 -0.09 -0.01 -0.16 -0.04 0.88 0.58 1naeA1 TYR 105 H 0.12 0.25 0.07 -0.55 8.29 8.19 1naeA1 TYR 105 HA -0.01 0.15 0.81 -0.75 4.56 4.76 1naeA1 TYR 105 HB2 -0.00 0.00 0.18 -0.04 3.06 3.20 1naeA1 TYR 105 HB3 -0.01 0.01 0.01 -0.04 2.98 2.96 1naeA1 TYR 105 HD2 -0.00 0.04 -0.03 -0.04 7.15 7.12 1naeA1 TYR 105 HE2 -0.00 0.00 -0.04 -0.04 6.85 6.77 1naeA1 VAL 106 H -0.01 0.48 0.18 -0.55 8.24 8.34 1naeA1 VAL 106 HA 0.00 0.02 0.49 -0.75 4.13 3.89 1naeA1 VAL 106 HB -0.01 0.03 -0.02 -0.04 2.12 2.08 1naeA1 VAL 106 HG13 -0.04 0.01 -0.26 -0.04 0.97 0.64 1naeA1 VAL 106 HG23 -0.02 0.00 -0.18 -0.04 0.95 0.72 1naeA1 GLY 107 H -0.00 0.15 0.16 -0.55 8.43 8.19 1naeA1 GLY 107 HA2 -0.01 0.01 0.60 -0.51 4.01 4.10 1naeA1 GLY 107 HA3 -0.02 0.08 0.29 -0.51 4.01 3.85 1naeA1 SER 108 H -0.05 0.06 0.03 -0.55 8.46 7.96 1naeA1 SER 108 HA -0.13 0.06 0.30 -0.75 4.49 3.96 1naeA1 SER 108 HB2 -0.08 -0.06 -0.14 -0.04 3.95 3.63 1naeA1 SER 108 HB3 -0.07 0.02 0.03 -0.04 3.93 3.87 1naeA1 THR 109 H -0.18 0.50 0.28 -0.55 8.28 8.34 1naeA1 THR 109 HA -0.08 0.24 0.94 -0.75 4.39 4.73 1naeA1 THR 109 HB -0.10 -0.02 0.14 -0.04 4.32 4.30 1naeA1 THR 109 HG23 -0.11 0.05 0.01 -0.04 1.22 1.13 1naeA1 GLY 110 H -0.15 0.12 0.05 -0.55 8.43 7.90 1naeA1 GLY 110 HA2 -0.11 0.03 0.32 -0.51 4.01 3.74 1naeA1 GLY 110 HA3 -0.08 0.17 0.52 -0.51 4.01 4.11 1naeA1 SER 111 H -0.21 0.25 -0.33 -0.55 8.46 7.62 1naeA1 SER 111 HA -0.18 0.09 0.56 -0.75 4.49 4.21 1naeA1 SER 111 HB2 -0.06 0.24 -0.25 -0.04 3.95 3.84 1naeA1 SER 111 HB3 -0.08 0.05 -0.13 -0.04 3.93 3.73 1naeA1 PHE 112 H -0.05 0.23 0.04 -0.55 8.34 8.01 1naeA1 PHE 112 HA -0.20 0.10 0.25 -0.75 4.62 4.02 1naeA1 PHE 112 HB2 -0.14 0.02 0.05 -0.04 3.15 3.04 1naeA1 PHE 112 HB3 -0.18 0.06 0.04 -0.04 3.06 2.95 1naeA1 PHE 112 HD2 -0.15 0.08 -0.01 -0.04 7.28 7.16 1naeA1 PHE 112 HE2 -0.13 0.06 -0.15 -0.04 7.38 7.12 1naeA1 PHE 112 HZ -0.12 0.08 -0.03 -0.04 7.32 7.22 1naeA1 ASP 113 H -0.02 -0.05 -0.53 -0.55 8.40 7.25 1naeA1 ASP 113 HA 0.15 0.22 0.72 -0.75 4.63 4.96 1naeA1 ASP 113 HB2 0.04 -0.00 -0.06 -0.04 2.71 2.65 1naeA1 ASP 113 HB3 0.10 0.04 0.06 -0.04 2.70 2.86 1naeA1 THR 114 H -0.13 0.23 -0.28 -0.55 8.28 7.55 1naeA1 THR 114 HA 0.05 0.16 0.88 -0.75 4.39 4.72 1naeA1 THR 114 HB -0.10 -0.00 0.11 -0.04 4.32 4.29 1naeA1 THR 114 HG23 -0.01 0.03 -0.07 -0.04 1.22 1.13 1naeA1 TYR 115 H 0.19 0.17 0.12 -0.55 8.29 8.21 1naeA1 TYR 115 HA -0.06 0.39 0.50 -0.75 4.56 4.64 1naeA1 TYR 115 HB2 -0.02 -0.02 0.01 -0.04 3.06 2.99 1naeA1 TYR 115 HB3 -0.10 -0.05 -0.16 -0.04 2.98 2.63 1naeA1 TYR 115 HD2 -0.06 0.04 -0.41 -0.04 7.15 6.69 1naeA1 TYR 115 HE2 0.04 -0.02 -0.25 -0.04 6.85 6.59 1naeA1 ARG 116 H -0.02 0.61 0.41 -0.55 8.46 8.91 1naeA1 ARG 116 HA 0.01 0.09 0.75 -0.75 4.34 4.44 1naeA1 ARG 116 HB2 -0.04 0.03 0.05 -0.04 1.90 1.89 1naeA1 ARG 116 HB3 -0.02 0.04 -0.01 -0.04 1.80 1.77 1naeA1 ARG 116 HG2 -0.02 0.02 -0.33 -0.04 1.67 1.29 1naeA1 ARG 116 HG3 -0.02 -0.01 -0.03 -0.04 1.67 1.57 1naeA1 ARG 116 HD2 0.01 -0.05 0.10 -0.04 3.22 3.23 1naeA1 ARG 116 HD3 0.02 0.17 0.24 -0.04 3.22 3.61 1naeA1 ASP 117 H -0.00 0.14 0.15 -0.55 8.40 8.15 1naeA1 ASP 117 HA -0.14 0.19 0.76 -0.75 4.63 4.68 1naeA1 ASP 117 HB2 0.04 -0.01 0.13 -0.04 2.71 2.83 1naeA1 ASP 117 HB3 0.05 0.01 -0.09 -0.04 2.70 2.62 1naeA1 VAL 118 H -0.07 0.78 0.44 -0.55 8.24 8.84 1naeA1 VAL 118 HA 0.00 0.18 1.03 -0.75 4.13 4.59 1naeA1 VAL 118 HB -0.03 -0.04 0.06 -0.04 2.12 2.07 1naeA1 VAL 118 HG13 0.01 0.01 -0.04 -0.04 0.97 0.92 1naeA1 VAL 118 HG23 -0.03 0.04 -0.15 -0.04 0.95 0.77 1naeA1 SER 119 H 0.03 0.22 0.26 -0.55 8.46 8.41 1naeA1 SER 119 HA 0.03 0.37 1.13 -0.75 4.49 5.27 1naeA1 SER 119 HB2 0.04 -0.04 0.06 -0.04 3.95 3.97 1naeA1 SER 119 HB3 0.05 0.03 0.04 -0.04 3.93 4.01 1naeA1 ALA 120 H 0.05 0.65 0.41 -0.55 8.40 8.97 1naeA1 ALA 120 HA 0.07 0.07 0.69 -0.75 4.34 4.42 1naeA1 ALA 120 HB3 0.05 0.01 -0.08 -0.04 1.41 1.35 1naeA1 THR 121 H 0.07 0.10 0.20 -0.55 8.28 8.11 1naeA1 THR 121 HA 0.09 0.19 1.08 -0.75 4.39 5.00 1naeA1 THR 121 HB 0.07 0.24 0.28 -0.04 4.32 4.87 1naeA1 THR 121 HG23 0.06 -0.03 0.09 -0.04 1.22 1.30 1naeA1 ILE 122 H 0.11 0.45 -0.08 -0.55 8.25 8.18 1naeA1 ILE 122 HA 0.06 0.31 0.61 -0.75 4.18 4.41 1naeA1 ILE 122 HB 0.06 0.01 -0.11 -0.04 1.89 1.81 1naeA1 ILE 122 HG12 0.23 -0.17 -0.51 -0.04 1.49 0.99 1naeA1 ILE 122 HG13 0.11 0.16 -0.39 -0.04 1.21 1.04 1naeA1 ILE 122 HG23 0.17 -0.04 -0.41 -0.04 0.93 0.61 1naeA1 ILE 122 HD13 0.20 -0.02 -0.24 -0.04 0.88 0.78 1naeA1 SER 123 H 0.02 0.51 0.25 -0.55 8.46 8.69 1naeA1 SER 123 HA 0.02 -0.01 0.63 -0.75 4.49 4.37 1naeA1 SER 123 HB2 -0.03 -0.04 0.02 -0.04 3.95 3.86 1naeA1 SER 123 HB3 -0.01 -0.01 0.06 -0.04 3.93 3.93 1naeA1 ASN 124 H 0.01 0.03 0.18 -0.55 8.53 8.21 1naeA1 ASN 124 HA 0.04 0.28 0.41 -0.75 4.76 4.74 1naeA1 ASN 124 HB2 0.03 -0.01 0.12 -0.04 2.88 2.98 1naeA1 ASN 124 HB3 0.01 -0.04 0.14 -0.04 2.79 2.85 1naeA1 ASN 124 HD21 0.03 0.04 -0.17 -0.04 7.03 6.90 1naeA1 ASN 124 HD22 0.01 -0.03 -0.11 -0.04 7.74 7.57 1naeA1 THR 125 H -0.00 0.38 0.38 -0.55 8.28 8.49 1naeA1 THR 125 HA -0.17 0.11 0.81 -0.75 4.39 4.38 1naeA1 THR 125 HB -0.61 -0.07 0.09 -0.04 4.32 3.69 1naeA1 THR 125 HG23 -0.87 -0.01 -0.11 -0.04 1.22 0.20 1naeA1 ALA 126 H -0.10 0.27 0.13 -0.55 8.40 8.15 1naeA1 ALA 126 HA 0.14 0.17 0.60 -0.75 4.34 4.49 1naeA1 ALA 126 HB3 0.04 0.03 -0.18 -0.04 1.41 1.26 1naeA1 GLY 127 H 0.11 0.70 0.02 -0.55 8.43 8.72 1naeA1 GLY 127 HA2 0.07 -0.00 0.35 -0.51 4.01 3.91 1naeA1 GLY 127 HA3 0.04 0.12 0.45 -0.51 4.01 4.11 1naeA1 VAL 128 H 0.05 0.15 0.16 -0.55 8.24 8.05 1naeA1 VAL 128 HA 0.10 0.24 0.48 -0.75 4.13 4.19 1naeA1 VAL 128 HB 0.04 0.00 0.10 -0.04 2.12 2.22 1naeA1 VAL 128 HG13 0.04 0.02 -0.27 -0.04 0.97 0.72 1naeA1 VAL 128 HG23 0.04 -0.01 -0.08 -0.04 0.95 0.86 1naeA1 LYS 129 H 0.15 0.66 0.34 -0.55 8.42 9.01 1naeA1 LYS 129 HA 0.02 0.14 0.90 -0.75 4.32 4.62 1naeA1 LYS 129 HB2 0.01 -0.00 -0.09 -0.04 1.87 1.74 1naeA1 LYS 129 HB3 -0.08 0.01 -0.05 -0.04 1.79 1.63 1naeA1 LYS 129 HG2 -0.03 0.08 -0.67 -0.04 1.46 0.79 1naeA1 LYS 129 HG3 -0.36 -0.05 -0.18 -0.04 1.46 0.83 1naeA1 LYS 129 HD2 -0.08 -0.08 0.01 -0.04 1.69 1.50 1naeA1 LYS 129 HD3 -0.03 0.15 -0.13 -0.04 1.68 1.63 1naeA1 LYS 129 HE2 -0.10 0.25 0.00 -0.04 2.99 3.10 1naeA1 LYS 129 HE3 -0.16 -0.06 -0.02 -0.04 2.99 2.71 1naeA1 ASP 130 H 0.04 0.17 0.20 -0.55 8.40 8.26 1naeA1 ASP 130 HA 0.12 0.20 1.03 -0.75 4.63 5.23 1naeA1 ASP 130 HB2 0.04 -0.06 0.24 -0.04 2.71 2.89 1naeA1 ASP 130 HB3 0.07 0.09 -0.00 -0.04 2.70 2.82 1naeA1 ILE 131 H 0.24 0.61 0.28 -0.55 8.25 8.83 1naeA1 ILE 131 HA 0.12 0.27 0.95 -0.75 4.18 4.77 1naeA1 ILE 131 HB 0.42 0.02 0.06 -0.04 1.89 2.35 1naeA1 ILE 131 HG12 0.27 -0.05 -0.34 -0.04 1.49 1.33 1naeA1 ILE 131 HG13 0.49 -0.00 -0.14 -0.04 1.21 1.51 1naeA1 ILE 131 HG23 0.37 -0.01 -0.27 -0.04 0.93 0.98 1naeA1 ILE 131 HD13 -0.10 0.03 -0.15 -0.04 0.88 0.62 1naeA1 VAL 132 H 0.09 0.64 0.26 -0.55 8.24 8.68 1naeA1 VAL 132 HA 0.15 0.34 1.03 -0.75 4.13 4.89 1naeA1 VAL 132 HB 0.01 -0.03 -0.28 -0.04 2.12 1.78 1naeA1 VAL 132 HG13 0.01 -0.00 -0.37 -0.04 0.97 0.56 1naeA1 VAL 132 HG23 0.04 -0.05 -0.66 -0.04 0.95 0.25 1naeA1 LEU 133 H 0.08 0.55 0.32 -0.55 8.37 8.77 1naeA1 LEU 133 HA -0.25 0.46 1.13 -0.75 4.35 4.93 1naeA1 LEU 133 HB2 -0.18 -0.09 0.12 -0.04 1.64 1.45 1naeA1 LEU 133 HB3 -0.58 0.01 -0.00 -0.04 1.64 1.02 1naeA1 LEU 133 HG -0.28 -0.01 -0.15 -0.04 1.64 1.16 1naeA1 LEU 133 HD13 -0.57 -0.01 -0.12 -0.04 0.93 0.18 1naeA1 LEU 133 HD23 -0.50 0.02 -0.17 -0.04 0.89 0.19 1naeA1 VAL 134 H -0.34 0.55 0.26 -0.55 8.24 8.16 1naeA1 VAL 134 HA -0.19 0.26 1.08 -0.75 4.13 4.53 1naeA1 VAL 134 HB -0.12 -0.10 0.11 -0.04 2.12 1.97 1naeA1 VAL 134 HG13 -0.01 0.03 -0.12 -0.04 0.97 0.83 1naeA1 VAL 134 HG23 -0.06 0.03 -0.18 -0.04 0.95 0.70 1naeA1 PHE 135 H 0.09 0.83 0.31 -0.55 8.34 9.02 1naeA1 PHE 135 HA -0.01 0.23 0.80 -0.75 4.62 4.88 1naeA1 PHE 135 HB2 0.04 0.04 0.04 -0.04 3.15 3.22 1naeA1 PHE 135 HB3 -0.01 0.05 -0.00 -0.04 3.06 3.05 1naeA1 PHE 135 HD2 0.04 0.06 -0.25 -0.04 7.28 7.09 1naeA1 PHE 135 HE2 0.01 -0.02 -0.18 -0.04 7.38 7.15 1naeA1 PHE 135 HZ 0.04 -0.00 -0.13 -0.04 7.32 7.18 1naeA1 SER 136 H 0.10 0.43 0.33 -0.55 8.46 8.76 1naeA1 SER 136 HA 0.05 0.10 1.00 -0.75 4.49 4.89 1naeA1 SER 136 HB2 0.02 0.01 0.18 -0.04 3.95 4.13 1naeA1 SER 136 HB3 0.01 0.04 0.05 -0.04 3.93 3.99 1naeA1 GLY 137 H 0.09 0.24 -0.03 -0.55 8.43 8.18 1naeA1 GLY 137 HA2 -0.03 -0.06 0.22 -0.51 4.01 3.63 1naeA1 GLY 137 HA3 0.01 0.14 0.39 -0.51 4.01 4.04 1naeA1 PRO 138 HA -0.08 0.11 0.37 -0.51 4.44 4.33 1naeA1 PRO 138 HB2 0.26 -0.08 0.09 -0.04 2.28 2.52 1naeA1 PRO 138 HB3 -0.05 -0.02 0.10 -0.04 2.02 2.01 1naeA1 PRO 138 HG2 0.01 0.00 0.10 -0.04 2.03 2.11 1naeA1 PRO 138 HG3 -0.08 0.17 0.15 -0.04 2.03 2.23 1naeA1 PRO 138 HD2 0.02 0.12 0.17 -0.04 3.68 3.95 1naeA1 PRO 138 HD3 -0.03 0.06 0.25 -0.04 3.65 3.89 1naeA1 VAL 139 H -0.05 0.22 0.24 -0.55 8.24 8.10 1naeA1 VAL 139 HA 0.13 0.11 0.59 -0.75 4.13 4.21 1naeA1 VAL 139 HB 0.04 0.15 -0.16 -0.04 2.12 2.10 1naeA1 VAL 139 HG13 -0.01 0.02 -0.16 -0.04 0.97 0.78 1naeA1 VAL 139 HG23 0.01 0.00 -0.14 -0.04 0.95 0.78 1naeA1 ASN 140 H 0.08 0.78 0.42 -0.55 8.53 9.27 1naeA1 ASN 140 HA 0.10 0.39 1.13 -0.75 4.76 5.63 1naeA1 ASN 140 HB2 0.03 0.03 0.22 -0.04 2.88 3.12 1naeA1 ASN 140 HB3 0.40 0.02 0.04 -0.04 2.79 3.21 1naeA1 ASN 140 HD21 -0.22 -0.11 -0.03 -0.04 7.03 6.62 1naeA1 ASN 140 HD22 0.23 0.21 0.01 -0.04 7.74 8.16 1naeA1 VAL 141 H 0.13 0.55 0.29 -0.55 8.24 8.65 1naeA1 VAL 141 HA 0.12 0.26 1.07 -0.75 4.13 4.83 1naeA1 VAL 141 HB 0.13 -0.05 0.03 -0.04 2.12 2.18 1naeA1 VAL 141 HG13 0.11 -0.01 -0.17 -0.04 0.97 0.86 1naeA1 VAL 141 HG23 0.09 0.02 -0.35 -0.04 0.95 0.67 1naeA1 ASP 142 H -0.01 0.72 0.38 -0.55 8.40 8.95 1naeA1 ASP 142 HA -0.05 0.13 0.88 -0.75 4.63 4.84 1naeA1 ASP 142 HB2 -0.53 0.00 0.04 -0.04 2.71 2.18 1naeA1 ASP 142 HB3 -0.56 -0.03 0.22 -0.04 2.70 2.29 1naeA1 TRP 143 H -0.39 0.28 0.36 -0.55 7.97 7.68 1naeA1 TRP 143 HA 0.07 0.14 0.73 -0.75 4.62 4.80 1naeA1 TRP 143 HB2 -0.11 0.04 -0.02 -0.04 3.23 3.10 1naeA1 TRP 143 HB3 -0.05 0.05 -0.12 -0.04 3.23 3.07 1naeA1 TRP 143 HD1 -0.06 0.06 -0.16 -0.04 7.22 7.01 1naeA1 TRP 143 HE1 -0.05 0.04 -0.07 -0.04 10.20 10.08 1naeA1 TRP 143 HE3 -0.06 0.09 -0.57 -0.04 7.59 7.00 1naeA1 TRP 143 HZ2 -0.01 0.03 -0.09 -0.04 7.44 7.33 1naeA1 TRP 143 HZ3 -0.03 0.06 -0.26 -0.04 7.13 6.85 1naeA1 TRP 143 HH2 -0.01 0.02 -0.15 -0.04 7.19 7.01 1naeA1 PHE 144 H 0.06 0.59 0.36 -0.55 8.34 8.80 1naeA1 PHE 144 HA 0.16 0.26 0.80 -0.75 4.62 5.08 1naeA1 PHE 144 HB2 -0.22 0.05 0.08 -0.04 3.15 3.02 1naeA1 PHE 144 HB3 -0.08 -0.04 0.01 -0.04 3.06 2.91 1naeA1 PHE 144 HD2 -0.31 -0.05 -0.21 -0.04 7.28 6.67 1naeA1 PHE 144 HE2 -0.41 0.01 -0.22 -0.04 7.38 6.72 1naeA1 PHE 144 HZ -0.92 0.01 -0.17 -0.04 7.32 6.19 1naeA1 VAL 145 H -0.02 0.57 0.39 -0.55 8.24 8.64 1naeA1 VAL 145 HA -0.23 0.25 0.73 -0.75 4.13 4.12 1naeA1 VAL 145 HB -0.10 -0.11 -0.44 -0.04 2.12 1.43 1naeA1 VAL 145 HG13 0.16 -0.01 -0.20 -0.04 0.97 0.87 1naeA1 VAL 145 HG23 -0.07 0.09 -0.31 -0.04 0.95 0.63 1naeA1 PHE 146 H 0.00 0.78 0.33 -0.55 8.34 8.91 1naeA1 PHE 146 HA 0.10 0.24 1.11 -0.75 4.62 5.31 1naeA1 PHE 146 HB2 -0.46 -0.02 -0.04 -0.04 3.15 2.59 1naeA1 PHE 146 HB3 0.05 -0.01 0.06 -0.04 3.06 3.12 1naeA1 PHE 146 HD2 -0.09 0.12 -0.07 -0.04 7.28 7.21 1naeA1 PHE 146 HE2 0.21 -0.00 -0.17 -0.04 7.38 7.38 1naeA1 PHE 146 HZ 0.38 -0.02 -0.17 -0.04 7.32 7.47 1naeA1 SER 147 H 0.33 0.55 0.33 -0.55 8.46 9.12 1naeA1 SER 147 HA 0.37 0.14 0.85 -0.75 4.49 5.09 1naeA1 SER 147 HB2 0.16 -0.01 -0.04 -0.04 3.95 4.02 1naeA1 SER 147 HB3 0.13 0.01 -0.02 -0.04 3.93 4.01 1naeA1 LYS 148 H 0.12 0.13 0.08 -0.55 8.42 8.20 1naeA1 LYS 148 HA 0.17 0.04 0.77 -0.75 4.32 4.55 1naeA1 LYS 148 HB2 0.09 0.48 0.15 -0.04 1.87 2.56 1naeA1 LYS 148 HB3 -0.07 -0.04 0.12 -0.04 1.79 1.76 1naeA1 LYS 148 HG2 -0.01 0.02 0.00 -0.04 1.46 1.44 1naeA1 LYS 148 HG3 0.01 -0.04 0.02 -0.04 1.46 1.42 1naeA1 LYS 148 HD2 0.10 -0.08 -0.08 -0.04 1.69 1.59 1naeA1 LYS 148 HD3 0.06 0.05 -0.06 -0.04 1.68 1.68 1naeA1 LYS 148 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 1naeA1 LYS 148 HE3 0.04 -0.03 -0.01 -0.04 2.99 2.96