============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TRP 25 1.040 28.752 15.648 18.288 -99.200 -91.000 TRP6 25 1.020 28.524 13.610 19.479 -99.200 -91.000 PHE 33 1.000 35.814 10.418 13.303 -99.200 -91.000 PHE 34 1.000 45.967 10.985 17.802 -99.200 -91.000 TYR 41 0.840 50.950 5.122 9.428 -99.200 -91.000 PHE 47 1.000 52.887 -4.907 5.948 -99.200 -91.000 TYR 62 0.840 45.110 15.812 -5.470 -99.200 -91.000 TYR 64 0.840 48.600 15.487 0.839 -99.200 -91.000 HIS 65 0.900 56.491 18.833 -0.640 -99.200 -91.000 TRP 66 1.040 55.051 18.660 9.652 -99.200 -91.000 TRP6 66 1.020 52.729 18.526 10.092 -99.200 -91.000 TYR 83 0.840 52.620 15.007 5.694 -99.200 -91.000 TYR 86 0.840 58.497 16.094 10.904 -99.200 -91.000 TRP 90 1.040 50.617 20.570 14.883 -99.200 -91.000 TRP6 90 1.020 48.331 20.668 14.284 -99.200 -91.000 PHE 101 1.000 41.057 19.515 21.210 -99.200 -91.000 PHE 109 1.000 35.623 22.835 24.168 -99.200 -91.000 PHE 113 1.000 37.354 22.973 19.811 -99.200 -91.000 PHE 125 1.000 40.898 13.393 2.821 -99.200 -91.000 TYR 128 0.840 40.436 8.012 7.921 -99.200 -91.000 HIS 130 0.900 50.951 7.149 2.182 -99.200 -91.000 TYR 132 0.840 40.276 4.115 1.835 -99.200 -91.000 HIS 133 0.900 44.804 7.766 -3.679 -99.200 -91.000 HIS 135 0.900 51.289 1.872 2.513 -99.200 -91.000 PHE 136 1.000 41.405 -1.273 -0.011 -99.200 -91.000 HIS 147 0.900 37.815 -3.491 12.209 -99.200 -91.000 PHE 152 1.000 37.213 8.184 3.582 -99.200 -91.000 HIS 154 0.900 32.181 7.403 13.555 -99.200 -91.000 PHE 155 1.000 37.933 12.435 8.779 -99.200 -91.000 PHE 157 1.000 27.981 8.553 6.335 -99.200 -91.000 PHE 158 1.000 32.966 15.121 13.605 -99.200 -91.000 PHE 162 1.000 28.285 18.313 13.678 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pi1A1 MET 11 HA 0.04 -0.06 0.13 -0.75 4.52 3.88 1pi1A1 MET 11 HB2 0.06 -0.01 -0.14 -0.04 2.15 2.02 1pi1A1 MET 11 HB3 0.07 -0.09 0.02 -0.04 2.03 1.98 1pi1A1 MET 11 HG2 0.05 -0.02 0.01 -0.04 2.63 2.62 1pi1A1 MET 11 HG3 0.04 0.07 -0.01 -0.04 2.56 2.62 1pi1A1 MET 11 HE3 0.08 0.01 -0.08 -0.04 2.10 2.07 1pi1A1 GLU 12 H 0.04 0.05 0.05 -0.55 8.60 8.20 1pi1A1 GLU 12 HA 0.02 0.14 0.74 -0.75 4.29 4.44 1pi1A1 GLU 12 HB2 0.02 0.00 0.04 -0.04 2.09 2.12 1pi1A1 GLU 12 HB3 0.03 -0.09 0.09 -0.04 1.99 1.97 1pi1A1 GLU 12 HG2 -0.00 0.13 -0.21 -0.04 2.34 2.21 1pi1A1 GLU 12 HG3 0.01 0.02 0.04 -0.04 2.34 2.37 1pi1A1 ALA 13 H 0.01 0.16 0.16 -0.55 8.40 8.18 1pi1A1 ALA 13 HA -0.00 0.09 0.65 -0.75 4.34 4.32 1pi1A1 ALA 13 HB3 0.01 0.01 0.06 -0.04 1.41 1.44 1pi1A1 THR 14 H -0.07 0.09 0.11 -0.55 8.28 7.86 1pi1A1 THR 14 HA -0.16 0.06 0.34 -0.75 4.39 3.88 1pi1A1 THR 14 HB -0.25 -0.05 0.03 -0.04 4.32 4.01 1pi1A1 THR 14 HG23 -0.56 0.04 -0.16 -0.04 1.22 0.51 1pi1A1 LEU 15 H -0.05 0.12 0.15 -0.55 8.37 8.04 1pi1A1 LEU 15 HA -0.01 0.13 0.38 -0.75 4.35 4.10 1pi1A1 LEU 15 HB2 0.01 -0.06 0.12 -0.04 1.64 1.67 1pi1A1 LEU 15 HB3 0.01 0.05 0.03 -0.04 1.64 1.69 1pi1A1 LEU 15 HG -0.00 -0.04 0.12 -0.04 1.64 1.68 1pi1A1 LEU 15 HD13 0.02 0.01 0.04 -0.04 0.93 0.96 1pi1A1 LEU 15 HD23 0.00 0.02 0.04 -0.04 0.89 0.91 1pi1A1 GLY 16 H -0.00 -0.03 -0.25 -0.55 8.43 7.61 1pi1A1 GLY 16 HA2 0.02 0.22 0.64 -0.51 4.01 4.38 1pi1A1 GLY 16 HA3 0.03 -0.04 0.27 -0.51 4.01 3.76 1pi1A1 SER 17 H -0.01 0.34 -0.37 -0.55 8.46 7.87 1pi1A1 SER 17 HA 0.01 0.09 0.57 -0.75 4.49 4.40 1pi1A1 SER 17 HB2 -0.01 0.01 0.08 -0.04 3.95 3.98 1pi1A1 SER 17 HB3 -0.00 -0.11 0.03 -0.04 3.93 3.80 1pi1A1 GLY 18 H -0.01 0.06 0.05 -0.55 8.43 7.98 1pi1A1 GLY 18 HA2 0.02 0.27 0.83 -0.51 4.01 4.61 1pi1A1 GLY 18 HA3 0.02 0.01 0.31 -0.51 4.01 3.84 1pi1A1 ASN 19 H 0.03 0.18 0.11 -0.55 8.53 8.30 1pi1A1 ASN 19 HA 0.06 0.12 0.57 -0.75 4.76 4.75 1pi1A1 ASN 19 HB2 0.04 0.09 0.13 -0.04 2.88 3.10 1pi1A1 ASN 19 HB3 0.05 0.01 0.21 -0.04 2.79 3.01 1pi1A1 ASN 19 HD21 0.03 0.04 0.01 -0.04 7.03 7.06 1pi1A1 ASN 19 HD22 0.03 0.06 0.03 -0.04 7.74 7.82 1pi1A1 LEU 20 H 0.11 0.26 0.20 -0.55 8.37 8.39 1pi1A1 LEU 20 HA 0.03 0.10 0.40 -0.75 4.35 4.13 1pi1A1 LEU 20 HB2 0.22 0.01 0.06 -0.04 1.64 1.89 1pi1A1 LEU 20 HB3 0.14 0.05 0.00 -0.04 1.64 1.79 1pi1A1 LEU 20 HG 0.00 0.15 0.06 -0.04 1.64 1.81 1pi1A1 LEU 20 HD13 -0.05 -0.01 0.00 -0.04 0.93 0.83 1pi1A1 LEU 20 HD23 -0.29 -0.02 -0.08 -0.04 0.89 0.46 1pi1A1 ARG 21 H 0.19 0.08 -0.08 -0.55 8.46 8.09 1pi1A1 ARG 21 HA 0.05 0.14 0.41 -0.75 4.34 4.19 1pi1A1 ARG 21 HB2 0.01 -0.08 0.06 -0.04 1.90 1.85 1pi1A1 ARG 21 HB3 -0.07 0.07 -0.05 -0.04 1.80 1.71 1pi1A1 ARG 21 HG2 -0.13 -0.06 0.04 -0.04 1.67 1.48 1pi1A1 ARG 21 HG3 -0.16 0.03 0.02 -0.04 1.67 1.53 1pi1A1 ARG 21 HD2 -0.36 0.03 0.01 -0.04 3.22 2.86 1pi1A1 ARG 21 HD3 -0.89 0.01 0.00 -0.04 3.22 2.30 1pi1A1 GLN 22 H 0.08 0.03 -0.28 -0.55 8.47 7.75 1pi1A1 GLN 22 HA 0.06 0.11 0.46 -0.75 4.36 4.23 1pi1A1 GLN 22 HB2 0.06 0.06 0.04 -0.04 2.15 2.28 1pi1A1 GLN 22 HB3 0.05 0.03 0.01 -0.04 2.02 2.08 1pi1A1 GLN 22 HG2 0.02 0.03 -0.02 -0.04 2.40 2.39 1pi1A1 GLN 22 HG3 0.04 -0.11 0.01 -0.04 2.39 2.29 1pi1A1 GLN 22 HE21 0.01 0.01 -0.00 -0.04 6.97 6.95 1pi1A1 GLN 22 HE22 0.01 0.01 -0.01 -0.04 7.69 7.65 1pi1A1 ALA 23 H 0.13 0.24 -0.21 -0.55 8.40 8.01 1pi1A1 ALA 23 HA 0.21 0.03 0.31 -0.75 4.34 4.14 1pi1A1 ALA 23 HB3 0.09 0.00 0.04 -0.04 1.41 1.50 1pi1A1 VAL 24 H 0.31 0.29 -0.40 -0.55 8.24 7.89 1pi1A1 VAL 24 HA 0.68 0.10 0.51 -0.75 4.13 4.67 1pi1A1 VAL 24 HB 0.59 -0.06 0.02 -0.04 2.12 2.63 1pi1A1 VAL 24 HG13 0.55 0.02 -0.07 -0.04 0.97 1.43 1pi1A1 VAL 24 HG23 0.19 0.04 -0.18 -0.04 0.95 0.97 1pi1A1 MET 25 H 0.26 0.27 -0.35 -0.55 8.47 8.11 1pi1A1 MET 25 HA 0.17 0.00 0.43 -0.75 4.52 4.37 1pi1A1 MET 25 HB2 0.05 0.07 0.00 -0.04 2.15 2.22 1pi1A1 MET 25 HB3 0.01 -0.04 -0.01 -0.04 2.03 1.95 1pi1A1 MET 25 HG2 -0.00 -0.03 0.02 -0.04 2.63 2.58 1pi1A1 MET 25 HG3 0.07 0.22 0.14 -0.04 2.56 2.95 1pi1A1 MET 25 HE3 -0.03 -0.01 -0.01 -0.04 2.10 2.02 1pi1A1 LEU 26 H 0.14 0.06 0.11 -0.55 8.37 8.14 1pi1A1 LEU 26 HA -1.40 0.12 0.41 -0.75 4.35 2.72 1pi1A1 LEU 26 HB2 0.05 -0.00 0.08 -0.04 1.64 1.73 1pi1A1 LEU 26 HB3 -0.01 -0.06 0.14 -0.04 1.64 1.67 1pi1A1 LEU 26 HG -0.22 0.16 -0.29 -0.04 1.64 1.25 1pi1A1 LEU 26 HD13 -0.31 -0.01 -0.26 -0.04 0.93 0.31 1pi1A1 LEU 26 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 1pi1A1 PRO 27 HA -0.22 0.01 0.38 -0.51 4.44 4.10 1pi1A1 PRO 27 HB2 -0.26 -0.07 -0.02 -0.04 2.28 1.89 1pi1A1 PRO 27 HB3 -0.18 0.02 0.06 -0.04 2.02 1.88 1pi1A1 PRO 27 HG2 -0.56 -0.02 0.06 -0.04 2.03 1.47 1pi1A1 PRO 27 HG3 -0.48 0.12 0.07 -0.04 2.03 1.70 1pi1A1 PRO 27 HD2 -1.50 -0.04 0.16 -0.04 3.68 2.25 1pi1A1 PRO 27 HD3 -2.40 0.44 0.29 -0.04 3.65 1.94 1pi1A1 GLU 28 H -0.10 0.09 0.15 -0.55 8.60 8.20 1pi1A1 GLU 28 HA -0.07 0.04 0.44 -0.75 4.29 3.95 1pi1A1 GLU 28 HB2 -0.05 0.03 0.15 -0.04 2.09 2.18 1pi1A1 GLU 28 HB3 -0.04 -0.02 0.17 -0.04 1.99 2.06 1pi1A1 GLU 28 HG2 -0.02 -0.01 -0.00 -0.04 2.34 2.26 1pi1A1 GLU 28 HG3 -0.03 0.02 -0.23 -0.04 2.34 2.06 1pi1A1 GLY 29 H -0.05 0.14 0.20 -0.55 8.43 8.18 1pi1A1 GLY 29 HA2 -0.02 -0.03 0.34 -0.51 4.01 3.78 1pi1A1 GLY 29 HA3 -0.03 0.12 0.61 -0.51 4.01 4.20 1pi1A1 GLU 30 H -0.09 0.55 -0.28 -0.55 8.60 8.23 1pi1A1 GLU 30 HA -0.01 0.08 0.61 -0.75 4.29 4.22 1pi1A1 GLU 30 HB2 -0.10 0.00 -0.06 -0.04 2.09 1.90 1pi1A1 GLU 30 HB3 -0.21 0.09 -0.03 -0.04 1.99 1.81 1pi1A1 GLU 30 HG2 0.10 0.05 -0.07 -0.04 2.34 2.38 1pi1A1 GLU 30 HG3 0.08 -0.14 0.10 -0.04 2.34 2.33 1pi1A1 ASP 31 H 0.04 0.12 0.15 -0.55 8.40 8.17 1pi1A1 ASP 31 HA 0.00 0.15 0.65 -0.75 4.63 4.68 1pi1A1 ASP 31 HB2 0.04 0.13 0.11 -0.04 2.71 2.95 1pi1A1 ASP 31 HB3 0.06 -0.03 0.17 -0.04 2.70 2.87 1pi1A1 LEU 32 H -0.01 0.20 0.19 -0.55 8.37 8.20 1pi1A1 LEU 32 HA 0.01 0.14 0.38 -0.75 4.35 4.13 1pi1A1 LEU 32 HB2 -0.02 0.08 0.15 -0.04 1.64 1.81 1pi1A1 LEU 32 HB3 -0.03 -0.05 0.17 -0.04 1.64 1.68 1pi1A1 LEU 32 HG -0.09 -0.03 -0.20 -0.04 1.64 1.28 1pi1A1 LEU 32 HD13 -0.30 0.01 0.04 -0.04 0.93 0.64 1pi1A1 LEU 32 HD23 -0.00 0.02 0.02 -0.04 0.89 0.89 1pi1A1 ASN 33 H -0.12 0.11 -0.02 -0.55 8.53 7.96 1pi1A1 ASN 33 HA -0.15 0.09 0.41 -0.75 4.76 4.36 1pi1A1 ASN 33 HB2 -0.51 -0.04 0.12 -0.04 2.88 2.41 1pi1A1 ASN 33 HB3 -1.80 0.09 0.00 -0.04 2.79 1.03 1pi1A1 ASN 33 HD21 -0.00 0.05 0.05 -0.04 7.03 7.08 1pi1A1 ASN 33 HD22 -0.07 0.01 0.07 -0.04 7.74 7.71 1pi1A1 GLU 34 H -0.17 0.05 -0.26 -0.55 8.60 7.67 1pi1A1 GLU 34 HA -0.08 0.10 0.39 -0.75 4.29 3.94 1pi1A1 GLU 34 HB2 0.22 -0.01 0.10 -0.04 2.09 2.36 1pi1A1 GLU 34 HB3 0.13 0.05 0.10 -0.04 1.99 2.23 1pi1A1 GLU 34 HG2 0.20 -0.00 0.06 -0.04 2.34 2.56 1pi1A1 GLU 34 HG3 0.17 0.03 0.01 -0.04 2.34 2.51 1pi1A1 TRP 35 H 0.20 0.48 -0.19 -0.55 7.97 7.91 1pi1A1 TRP 35 HA 0.03 0.02 0.40 -0.75 4.62 4.32 1pi1A1 TRP 35 HB2 -0.00 0.01 0.04 -0.04 3.23 3.24 1pi1A1 TRP 35 HB3 -0.10 0.08 0.13 -0.04 3.23 3.30 1pi1A1 TRP 35 HD1 -0.20 -0.03 -0.10 -0.04 7.22 6.85 1pi1A1 TRP 35 HE1 0.58 0.50 -0.22 -0.04 10.20 11.02 1pi1A1 TRP 35 HE3 0.05 -0.08 0.02 -0.04 7.59 7.54 1pi1A1 TRP 35 HZ2 0.21 0.30 -0.02 -0.04 7.44 7.88 1pi1A1 TRP 35 HZ3 0.06 -0.06 0.00 -0.04 7.13 7.09 1pi1A1 TRP 35 HH2 0.10 -0.01 0.03 -0.04 7.19 7.27 1pi1A1 ILE 36 H 0.08 0.55 -0.08 -0.55 8.25 8.26 1pi1A1 ILE 36 HA 0.21 0.05 0.43 -0.75 4.18 4.12 1pi1A1 ILE 36 HB 0.15 0.07 0.16 -0.04 1.89 2.22 1pi1A1 ILE 36 HG12 -0.04 0.00 -0.00 -0.04 1.49 1.41 1pi1A1 ILE 36 HG13 -0.16 0.04 0.04 -0.04 1.21 1.10 1pi1A1 ILE 36 HG23 0.15 -0.02 -0.11 -0.04 0.93 0.91 1pi1A1 ILE 36 HD13 -0.13 -0.02 -0.04 -0.04 0.88 0.65 1pi1A1 ALA 37 H 0.06 0.52 -0.19 -0.55 8.40 8.24 1pi1A1 ALA 37 HA 0.54 -0.01 0.42 -0.75 4.34 4.54 1pi1A1 ALA 37 HB3 0.15 0.04 0.12 -0.04 1.41 1.68 1pi1A1 VAL 38 H 0.05 0.71 -0.00 -0.55 8.24 8.45 1pi1A1 VAL 38 HA 0.02 0.01 0.41 -0.75 4.13 3.82 1pi1A1 VAL 38 HB -0.12 0.10 0.17 -0.04 2.12 2.23 1pi1A1 VAL 38 HG13 -0.11 -0.02 -0.12 -0.04 0.97 0.68 1pi1A1 VAL 38 HG23 0.11 0.02 0.05 -0.04 0.95 1.08 1pi1A1 ASN 39 H -0.37 0.61 -0.16 -0.55 8.53 8.07 1pi1A1 ASN 39 HA -0.58 0.01 0.50 -0.75 4.76 3.93 1pi1A1 ASN 39 HB2 -0.82 0.14 0.15 -0.04 2.88 2.31 1pi1A1 ASN 39 HB3 -1.44 -0.07 -0.03 -0.04 2.79 1.21 1pi1A1 ASN 39 HD21 -2.73 0.03 -0.01 -0.04 7.03 4.28 1pi1A1 ASN 39 HD22 -1.71 0.39 0.10 -0.04 7.74 6.48 1pi1A1 THR 40 H 0.01 0.71 -0.12 -0.55 8.28 8.32 1pi1A1 THR 40 HA 0.27 -0.03 0.43 -0.75 4.39 4.30 1pi1A1 THR 40 HB 0.31 0.11 0.18 -0.04 4.32 4.88 1pi1A1 THR 40 HG23 0.23 -0.03 -0.07 -0.04 1.22 1.31 1pi1A1 VAL 41 H 0.05 0.63 -0.12 -0.55 8.24 8.25 1pi1A1 VAL 41 HA -0.01 -0.01 0.42 -0.75 4.13 3.78 1pi1A1 VAL 41 HB -0.01 0.16 0.17 -0.04 2.12 2.40 1pi1A1 VAL 41 HG13 -0.01 -0.03 -0.11 -0.04 0.97 0.78 1pi1A1 VAL 41 HG23 -0.06 0.03 0.04 -0.04 0.95 0.92 1pi1A1 ASP 42 H -0.15 0.46 -0.30 -0.55 8.40 7.86 1pi1A1 ASP 42 HA -0.11 -0.01 0.38 -0.75 4.63 4.14 1pi1A1 ASP 42 HB2 -0.28 0.15 0.15 -0.04 2.71 2.69 1pi1A1 ASP 42 HB3 -0.67 0.11 0.13 -0.04 2.70 2.24 1pi1A1 PHE 43 H -0.15 0.62 -0.08 -0.55 8.34 8.18 1pi1A1 PHE 43 HA 0.07 -0.02 0.53 -0.75 4.62 4.45 1pi1A1 PHE 43 HB2 0.20 0.12 0.13 -0.04 3.15 3.55 1pi1A1 PHE 43 HB3 0.32 -0.07 0.02 -0.04 3.06 3.29 1pi1A1 PHE 43 HD2 0.01 -0.01 -0.06 -0.04 7.28 7.19 1pi1A1 PHE 43 HE2 -0.61 -0.01 -0.08 -0.04 7.38 6.65 1pi1A1 PHE 43 HZ -0.94 0.04 -0.28 -0.04 7.32 6.10 1pi1A1 PHE 44 H 0.27 0.57 -0.23 -0.55 8.34 8.39 1pi1A1 PHE 44 HA 0.05 -0.01 0.41 -0.75 4.62 4.31 1pi1A1 PHE 44 HB2 0.03 0.00 0.09 -0.04 3.15 3.23 1pi1A1 PHE 44 HB3 -0.02 0.23 0.19 -0.04 3.06 3.41 1pi1A1 PHE 44 HD2 -0.02 0.03 -0.06 -0.04 7.28 7.19 1pi1A1 PHE 44 HE2 -0.04 0.01 0.01 -0.04 7.38 7.32 1pi1A1 PHE 44 HZ -0.04 0.00 -0.02 -0.04 7.32 7.22 1pi1A1 ASN 45 H 0.10 0.53 -0.20 -0.55 8.53 8.41 1pi1A1 ASN 45 HA -0.21 0.00 0.42 -0.75 4.76 4.22 1pi1A1 ASN 45 HB2 -0.02 0.16 0.18 -0.04 2.88 3.16 1pi1A1 ASN 45 HB3 -0.03 -0.07 0.00 -0.04 2.79 2.66 1pi1A1 ASN 45 HD21 0.05 -0.03 -0.05 -0.04 7.03 6.96 1pi1A1 ASN 45 HD22 0.01 -0.02 -0.05 -0.04 7.74 7.64 1pi1A1 GLN 46 H -0.03 0.62 -0.04 -0.55 8.47 8.47 1pi1A1 GLN 46 HA -0.00 0.01 0.42 -0.75 4.36 4.03 1pi1A1 GLN 46 HB2 0.17 0.08 0.18 -0.04 2.15 2.54 1pi1A1 GLN 46 HB3 0.17 -0.07 0.02 -0.04 2.02 2.09 1pi1A1 GLN 46 HG2 0.04 -0.06 0.03 -0.04 2.40 2.37 1pi1A1 GLN 46 HG3 -0.08 0.29 0.05 -0.04 2.39 2.61 1pi1A1 GLN 46 HE21 -0.17 -0.02 -0.06 -0.04 6.97 6.68 1pi1A1 GLN 46 HE22 -0.42 0.03 -0.14 -0.04 7.69 7.12 1pi1A1 ILE 47 H -0.08 0.69 -0.18 -0.55 8.25 8.13 1pi1A1 ILE 47 HA -0.22 -0.02 0.44 -0.75 4.18 3.62 1pi1A1 ILE 47 HB -0.23 0.13 0.13 -0.04 1.89 1.88 1pi1A1 ILE 47 HG12 -1.05 -0.09 -0.02 -0.04 1.49 0.29 1pi1A1 ILE 47 HG13 -0.14 0.14 0.07 -0.04 1.21 1.24 1pi1A1 ILE 47 HG23 -0.32 -0.02 -0.08 -0.04 0.93 0.47 1pi1A1 ILE 47 HD13 -0.26 0.01 -0.07 -0.04 0.88 0.51 1pi1A1 ASN 48 H -0.36 0.62 -0.13 -0.55 8.53 8.12 1pi1A1 ASN 48 HA -0.21 -0.02 0.42 -0.75 4.76 4.19 1pi1A1 ASN 48 HB2 -0.86 0.10 0.13 -0.04 2.88 2.21 1pi1A1 ASN 48 HB3 -0.33 0.09 0.15 -0.04 2.79 2.66 1pi1A1 ASN 48 HD21 -0.06 -0.03 -0.04 -0.04 7.03 6.86 1pi1A1 ASN 48 HD22 -0.13 0.02 -0.03 -0.04 7.74 7.56 1pi1A1 MET 49 H -0.13 0.59 -0.25 -0.55 8.47 8.13 1pi1A1 MET 49 HA -0.08 0.00 0.38 -0.75 4.52 4.08 1pi1A1 MET 49 HB2 -0.05 0.16 0.21 -0.04 2.15 2.43 1pi1A1 MET 49 HB3 -0.06 -0.08 -0.01 -0.04 2.03 1.85 1pi1A1 MET 49 HG2 -0.06 -0.07 0.02 -0.04 2.63 2.48 1pi1A1 MET 49 HG3 -0.07 0.19 0.08 -0.04 2.56 2.71 1pi1A1 MET 49 HE3 -0.03 -0.02 -0.02 -0.04 2.10 1.99 1pi1A1 LEU 50 H -0.06 0.56 -0.06 -0.55 8.37 8.26 1pi1A1 LEU 50 HA -0.04 0.01 0.39 -0.75 4.35 3.96 1pi1A1 LEU 50 HB2 -0.06 0.06 0.16 -0.04 1.64 1.76 1pi1A1 LEU 50 HB3 -0.02 -0.06 -0.03 -0.04 1.64 1.48 1pi1A1 LEU 50 HG 0.03 0.11 0.04 -0.04 1.64 1.78 1pi1A1 LEU 50 HD13 0.14 -0.01 -0.08 -0.04 0.93 0.94 1pi1A1 LEU 50 HD23 0.05 -0.03 -0.12 -0.04 0.89 0.74 1pi1A1 TYR 51 H 0.02 0.76 -0.04 -0.55 8.29 8.49 1pi1A1 TYR 51 HA -0.09 -0.02 0.31 -0.75 4.56 4.01 1pi1A1 TYR 51 HB2 -0.13 0.01 0.08 -0.04 3.06 2.98 1pi1A1 TYR 51 HB3 -0.13 0.09 0.07 -0.04 2.98 2.97 1pi1A1 TYR 51 HD2 -0.06 0.02 -0.08 -0.04 7.15 6.99 1pi1A1 TYR 51 HE2 0.00 0.00 -0.07 -0.04 6.85 6.74 1pi1A1 GLY 52 H -0.05 0.52 -0.35 -0.55 8.43 8.00 1pi1A1 GLY 52 HA2 -0.18 -0.06 0.36 -0.51 4.01 3.62 1pi1A1 GLY 52 HA3 -0.10 0.11 0.31 -0.51 4.01 3.82 1pi1A1 THR 53 H -0.11 0.43 -0.35 -0.55 8.28 7.70 1pi1A1 THR 53 HA -0.09 0.02 0.36 -0.75 4.39 3.93 1pi1A1 THR 53 HB -0.05 -0.07 0.11 -0.04 4.32 4.27 1pi1A1 THR 53 HG23 -0.08 0.06 0.09 -0.04 1.22 1.25 1pi1A1 ILE 54 H -0.24 0.53 -0.34 -0.55 8.25 7.65 1pi1A1 ILE 54 HA 0.07 0.24 1.13 -0.75 4.18 4.86 1pi1A1 ILE 54 HB 0.00 -0.10 0.14 -0.04 1.89 1.89 1pi1A1 ILE 54 HG12 -0.18 0.13 0.03 -0.04 1.49 1.43 1pi1A1 ILE 54 HG13 -0.42 0.04 -0.18 -0.04 1.21 0.61 1pi1A1 ILE 54 HG23 -0.01 0.01 -0.21 -0.04 0.93 0.68 1pi1A1 ILE 54 HD13 -0.09 -0.02 -0.05 -0.04 0.88 0.67 1pi1A1 THR 55 H -0.36 0.44 -0.08 -0.55 8.28 7.73 1pi1A1 THR 55 HA -0.51 0.06 0.39 -0.75 4.39 3.57 1pi1A1 THR 55 HB -0.22 -0.03 0.06 -0.04 4.32 4.09 1pi1A1 THR 55 HG23 -0.46 0.03 0.03 -0.04 1.22 0.78 1pi1A1 GLU 56 H -0.47 0.16 -0.32 -0.55 8.60 7.44 1pi1A1 GLU 56 HA -0.28 0.11 0.47 -0.75 4.29 3.83 1pi1A1 GLU 56 HB2 -0.41 -0.01 0.09 -0.04 2.09 1.72 1pi1A1 GLU 56 HB3 -0.38 0.00 0.05 -0.04 1.99 1.62 1pi1A1 GLU 56 HG2 -1.18 0.01 -0.04 -0.04 2.34 1.09 1pi1A1 GLU 56 HG3 -2.11 0.02 -0.26 -0.04 2.34 -0.06 1pi1A1 PHE 57 H -0.38 0.44 -0.39 -0.55 8.34 7.46 1pi1A1 PHE 57 HA -0.03 0.12 0.76 -0.75 4.62 4.71 1pi1A1 PHE 57 HB2 -0.19 0.11 0.07 -0.04 3.15 3.10 1pi1A1 PHE 57 HB3 -0.01 -0.05 0.14 -0.04 3.06 3.11 1pi1A1 PHE 57 HD2 -0.09 0.03 0.02 -0.04 7.28 7.20 1pi1A1 PHE 57 HE2 -0.07 0.07 0.01 -0.04 7.38 7.35 1pi1A1 PHE 57 HZ -0.06 0.02 -0.01 -0.04 7.32 7.23 1pi1A1 CYS 58 H -0.15 0.33 -0.25 -0.55 8.50 7.87 1pi1A1 CYS 58 HA 0.20 0.12 0.84 -0.75 4.58 4.99 1pi1A1 CYS 58 HB2 -0.36 0.03 -0.03 -0.04 2.97 2.58 1pi1A1 CYS 58 HB3 -0.05 0.02 0.17 -0.04 2.97 3.07 1pi1A1 THR 59 H 0.13 0.13 0.02 -0.55 8.28 8.02 1pi1A1 THR 59 HA 0.03 0.30 0.92 -0.75 4.39 4.89 1pi1A1 THR 59 HB 0.02 -0.11 0.16 -0.04 4.32 4.34 1pi1A1 THR 59 HG23 -0.01 0.05 -0.28 -0.04 1.22 0.95 1pi1A1 GLU 60 H 0.03 0.21 0.14 -0.55 8.60 8.43 1pi1A1 GLU 60 HA 0.05 0.10 0.37 -0.75 4.29 4.05 1pi1A1 GLU 60 HB2 0.02 -0.03 0.11 -0.04 2.09 2.16 1pi1A1 GLU 60 HB3 0.03 0.07 0.02 -0.04 1.99 2.07 1pi1A1 GLU 60 HG2 0.02 -0.03 0.09 -0.04 2.34 2.38 1pi1A1 GLU 60 HG3 0.01 0.05 0.05 -0.04 2.34 2.41 1pi1A1 ALA 61 H 0.04 0.01 -0.14 -0.55 8.40 7.76 1pi1A1 ALA 61 HA 0.04 0.17 0.49 -0.75 4.34 4.28 1pi1A1 ALA 61 HB3 0.03 0.01 0.03 -0.04 1.41 1.45 1pi1A1 SER 62 H 0.08 -0.08 -0.21 -0.55 8.46 7.70 1pi1A1 SER 62 HA 0.08 0.13 0.56 -0.75 4.49 4.50 1pi1A1 SER 62 HB2 0.15 0.08 0.15 -0.04 3.95 4.29 1pi1A1 SER 62 HB3 0.12 -0.03 0.11 -0.04 3.93 4.09 1pi1A1 CYS 63 H 0.11 0.40 -0.28 -0.55 8.50 8.19 1pi1A1 CYS 63 HA 0.12 0.23 0.92 -0.75 4.58 5.10 1pi1A1 CYS 63 HB2 0.18 -0.05 0.19 -0.04 2.97 3.26 1pi1A1 CYS 63 HB3 0.18 0.03 0.20 -0.04 2.97 3.34 1pi1A1 PRO 64 HA 0.05 0.05 0.50 -0.51 4.44 4.54 1pi1A1 PRO 64 HB2 0.04 -0.02 0.00 -0.04 2.28 2.26 1pi1A1 PRO 64 HB3 0.04 0.05 0.13 -0.04 2.02 2.20 1pi1A1 PRO 64 HG2 0.05 -0.02 0.01 -0.04 2.03 2.03 1pi1A1 PRO 64 HG3 0.04 0.03 0.03 -0.04 2.03 2.09 1pi1A1 PRO 64 HD2 0.07 0.18 0.02 -0.04 3.68 3.91 1pi1A1 PRO 64 HD3 0.06 0.27 -0.23 -0.04 3.65 3.70 1pi1A1 VAL 65 H 0.07 0.18 -0.30 -0.55 8.24 7.64 1pi1A1 VAL 65 HA 0.08 0.38 0.65 -0.75 4.13 4.48 1pi1A1 VAL 65 HB 0.10 0.03 0.01 -0.04 2.12 2.23 1pi1A1 VAL 65 HG13 0.06 -0.01 -0.27 -0.04 0.97 0.71 1pi1A1 VAL 65 HG23 0.06 -0.01 -0.25 -0.04 0.95 0.70 1pi1A1 MET 66 H 0.07 0.33 0.18 -0.55 8.47 8.50 1pi1A1 MET 66 HA -0.15 0.02 0.72 -0.75 4.52 4.35 1pi1A1 MET 66 HB2 -0.18 -0.05 0.03 -0.04 2.15 1.92 1pi1A1 MET 66 HB3 -0.25 0.28 0.28 -0.04 2.03 2.30 1pi1A1 MET 66 HG2 -1.59 -0.04 -0.08 -0.04 2.63 0.88 1pi1A1 MET 66 HG3 -0.24 0.02 -0.26 -0.04 2.56 2.04 1pi1A1 MET 66 HE3 -0.22 0.00 -0.13 -0.04 2.10 1.72 1pi1A1 SER 67 H 0.09 0.23 0.28 -0.55 8.46 8.52 1pi1A1 SER 67 HA 0.16 0.25 0.80 -0.75 4.49 4.94 1pi1A1 SER 67 HB2 0.03 0.26 -0.03 -0.04 3.95 4.16 1pi1A1 SER 67 HB3 0.05 -0.03 -0.34 -0.04 3.93 3.56 1pi1A1 ALA 68 H 0.09 0.67 0.13 -0.55 8.40 8.75 1pi1A1 ALA 68 HA 0.04 0.11 0.62 -0.75 4.34 4.35 1pi1A1 ALA 68 HB3 0.11 -0.00 0.01 -0.04 1.41 1.49 1pi1A1 GLY 69 H -0.04 0.12 -0.15 -0.55 8.43 7.81 1pi1A1 GLY 69 HA2 -0.01 0.09 0.37 -0.51 4.01 3.94 1pi1A1 GLY 69 HA3 -0.17 0.18 0.82 -0.51 4.01 4.33 1pi1A1 PRO 70 HA -0.02 0.09 0.34 -0.51 4.44 4.34 1pi1A1 PRO 70 HB2 -0.03 0.01 0.03 -0.04 2.28 2.25 1pi1A1 PRO 70 HB3 -0.02 0.05 0.06 -0.04 2.02 2.07 1pi1A1 PRO 70 HG2 0.00 0.06 0.09 -0.04 2.03 2.13 1pi1A1 PRO 70 HG3 0.00 0.07 0.09 -0.04 2.03 2.15 1pi1A1 PRO 70 HD2 0.00 0.11 0.18 -0.04 3.68 3.93 1pi1A1 PRO 70 HD3 0.02 0.14 0.23 -0.04 3.65 4.00 1pi1A1 ARG 71 H -0.08 0.10 -0.22 -0.55 8.46 7.70 1pi1A1 ARG 71 HA -0.20 0.14 0.53 -0.75 4.34 4.06 1pi1A1 ARG 71 HB2 -0.27 0.02 0.00 -0.04 1.90 1.61 1pi1A1 ARG 71 HB3 -0.37 0.01 0.10 -0.04 1.80 1.51 1pi1A1 ARG 71 HG2 -0.12 0.03 -0.04 -0.04 1.67 1.50 1pi1A1 ARG 71 HG3 -0.09 -0.07 -0.02 -0.04 1.67 1.45 1pi1A1 ARG 71 HD2 -0.06 -0.01 -0.01 -0.04 3.22 3.11 1pi1A1 ARG 71 HD3 -0.07 0.01 -0.00 -0.04 3.22 3.12 1pi1A1 TYR 72 H -0.08 0.37 -0.58 -0.55 8.29 7.45 1pi1A1 TYR 72 HA -0.26 0.17 0.89 -0.75 4.56 4.61 1pi1A1 TYR 72 HB2 -0.13 0.11 0.04 -0.04 3.06 3.04 1pi1A1 TYR 72 HB3 -0.20 -0.01 0.03 -0.04 2.98 2.76 1pi1A1 TYR 72 HD2 -0.10 0.04 -0.04 -0.04 7.15 7.00 1pi1A1 TYR 72 HE2 -0.01 -0.02 -0.06 -0.04 6.85 6.72 1pi1A1 GLU 73 H -0.31 0.21 0.00 -0.55 8.60 7.95 1pi1A1 GLU 73 HA -0.16 0.25 0.96 -0.75 4.29 4.60 1pi1A1 GLU 73 HB2 -0.11 0.05 -0.06 -0.04 2.09 1.94 1pi1A1 GLU 73 HB3 -0.21 -0.05 0.01 -0.04 1.99 1.69 1pi1A1 GLU 73 HG2 -0.00 -0.02 -0.14 -0.04 2.34 2.14 1pi1A1 GLU 73 HG3 0.03 0.09 -0.03 -0.04 2.34 2.39 1pi1A1 TYR 74 H -0.02 0.75 0.27 -0.55 8.29 8.74 1pi1A1 TYR 74 HA -0.14 0.15 0.96 -0.75 4.56 4.78 1pi1A1 TYR 74 HB2 -0.63 -0.06 -0.03 -0.04 3.06 2.29 1pi1A1 TYR 74 HB3 -0.11 0.00 -0.09 -0.04 2.98 2.74 1pi1A1 TYR 74 HD2 -0.05 -0.00 -0.22 -0.04 7.15 6.84 1pi1A1 TYR 74 HE2 0.06 -0.00 -0.15 -0.04 6.85 6.72 1pi1A1 HIS 75 H 0.13 0.24 0.13 -0.55 8.41 8.37 1pi1A1 HIS 75 HA 0.27 0.20 0.92 -0.75 4.63 5.27 1pi1A1 HIS 75 HB2 0.07 -0.02 -0.04 -0.04 3.26 3.23 1pi1A1 HIS 75 HB3 0.09 -0.01 -0.48 -0.04 3.20 2.75 1pi1A1 HIS 75 HD2 0.08 0.22 -0.36 -0.04 6.97 6.86 1pi1A1 HIS 75 HE1 -0.00 0.00 -0.09 -0.04 7.75 7.62 1pi1A1 TRP 76 H 0.50 0.41 0.29 -0.55 7.97 8.62 1pi1A1 TRP 76 HA -0.02 0.15 0.61 -0.75 4.62 4.61 1pi1A1 TRP 76 HB2 -0.43 0.02 0.09 -0.04 3.23 2.87 1pi1A1 TRP 76 HB3 -0.26 -0.02 0.15 -0.04 3.23 3.05 1pi1A1 TRP 76 HD1 -0.98 -0.03 -0.19 -0.04 7.22 5.98 1pi1A1 TRP 76 HE1 -0.27 -0.06 -0.14 -0.04 10.20 9.69 1pi1A1 TRP 76 HE3 -0.79 0.01 -0.04 -0.04 7.59 6.72 1pi1A1 TRP 76 HZ2 -0.30 -0.04 -0.11 -0.04 7.44 6.96 1pi1A1 TRP 76 HZ3 -0.30 0.01 -0.02 -0.04 7.13 6.78 1pi1A1 TRP 76 HH2 -0.59 0.02 -0.02 -0.04 7.19 6.55 1pi1A1 ALA 77 H -1.51 0.38 0.23 -0.55 8.40 6.96 1pi1A1 ALA 77 HA -0.69 0.04 0.44 -0.75 4.34 3.38 1pi1A1 ALA 77 HB3 -0.33 0.03 -0.12 -0.04 1.41 0.95 1pi1A1 ASP 78 H -0.48 0.36 0.28 -0.55 8.40 8.00 1pi1A1 ASP 78 HA -0.84 0.30 0.97 -0.75 4.63 4.31 1pi1A1 ASP 78 HB2 -0.26 0.07 0.18 -0.04 2.71 2.65 1pi1A1 ASP 78 HB3 -0.45 0.08 -0.02 -0.04 2.70 2.26 1pi1A1 GLY 79 H -0.27 0.33 0.12 -0.55 8.43 8.06 1pi1A1 GLY 79 HA2 -0.11 0.04 0.28 -0.51 4.01 3.71 1pi1A1 GLY 79 HA3 -0.11 0.11 0.34 -0.51 4.01 3.84 1pi1A1 THR 80 H -0.04 -0.17 -0.61 -0.55 8.28 6.90 1pi1A1 THR 80 HA 0.02 0.25 0.79 -0.75 4.39 4.70 1pi1A1 THR 80 HB 0.08 0.03 -0.03 -0.04 4.32 4.36 1pi1A1 THR 80 HG23 0.09 0.05 -0.17 -0.04 1.22 1.15 1pi1A1 ASN 81 H 0.09 0.12 0.05 -0.55 8.53 8.25 1pi1A1 ASN 81 HA 0.06 0.16 0.51 -0.75 4.76 4.74 1pi1A1 ASN 81 HB2 0.16 -0.06 0.09 -0.04 2.88 3.02 1pi1A1 ASN 81 HB3 0.12 0.05 0.00 -0.04 2.79 2.92 1pi1A1 ASN 81 HD21 0.15 0.05 -0.01 -0.04 7.03 7.18 1pi1A1 ASN 81 HD22 0.24 -0.01 0.02 -0.04 7.74 7.95 1pi1A1 ILE 82 H -0.01 -0.06 -0.10 -0.55 8.25 7.52 1pi1A1 ILE 82 HA -0.03 0.25 0.89 -0.75 4.18 4.54 1pi1A1 ILE 82 HB -0.17 -0.19 0.08 -0.04 1.89 1.58 1pi1A1 ILE 82 HG12 0.04 0.14 -0.17 -0.04 1.49 1.46 1pi1A1 ILE 82 HG13 0.10 -0.14 -0.33 -0.04 1.21 0.80 1pi1A1 ILE 82 HG23 -0.11 0.03 -0.17 -0.04 0.93 0.64 1pi1A1 ILE 82 HD13 -0.02 0.02 -0.09 -0.04 0.88 0.75 1pi1A1 LYS 83 H -0.05 0.20 0.00 -0.55 8.42 8.01 1pi1A1 LYS 83 HA -0.12 0.03 0.74 -0.75 4.32 4.21 1pi1A1 LYS 83 HB2 -0.04 -0.01 0.05 -0.04 1.87 1.84 1pi1A1 LYS 83 HB3 -0.05 0.05 -0.04 -0.04 1.79 1.70 1pi1A1 LYS 83 HG2 -0.05 -0.01 -0.31 -0.04 1.46 1.05 1pi1A1 LYS 83 HG3 -0.03 0.00 -0.38 -0.04 1.46 1.02 1pi1A1 LYS 83 HD2 -0.01 -0.01 -0.06 -0.04 1.69 1.56 1pi1A1 LYS 83 HD3 -0.02 -0.01 -0.07 -0.04 1.68 1.54 1pi1A1 LYS 83 HE2 -0.01 0.08 -0.12 -0.04 2.99 2.90 1pi1A1 LYS 83 HE3 -0.00 0.15 -0.09 -0.04 2.99 3.01 1pi1A1 LYS 84 H -0.04 0.03 0.06 -0.55 8.42 7.91 1pi1A1 LYS 84 HA -0.04 0.13 0.50 -0.75 4.32 4.16 1pi1A1 LYS 84 HB2 -0.02 -0.04 0.12 -0.04 1.87 1.90 1pi1A1 LYS 84 HB3 -0.02 0.09 0.02 -0.04 1.79 1.84 1pi1A1 LYS 84 HG2 -0.02 0.05 0.02 -0.04 1.46 1.46 1pi1A1 LYS 84 HG3 -0.02 -0.12 0.07 -0.04 1.46 1.35 1pi1A1 LYS 84 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.66 1pi1A1 LYS 84 HD3 -0.01 0.04 0.01 -0.04 1.68 1.68 1pi1A1 LYS 84 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 1pi1A1 LYS 84 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 1pi1A1 PRO 85 HA -0.08 0.20 0.11 -0.51 4.44 4.15 1pi1A1 PRO 85 HB2 0.07 -0.04 -0.03 -0.04 2.28 2.23 1pi1A1 PRO 85 HB3 0.07 0.07 -0.17 -0.04 2.02 1.95 1pi1A1 PRO 85 HG2 -0.01 -0.00 0.04 -0.04 2.03 2.02 1pi1A1 PRO 85 HG3 -0.08 0.06 0.01 -0.04 2.03 1.98 1pi1A1 PRO 85 HD2 -0.02 0.02 0.17 -0.04 3.68 3.82 1pi1A1 PRO 85 HD3 -0.05 0.33 0.39 -0.04 3.65 4.27 1pi1A1 ILE 86 H 0.03 0.74 0.23 -0.55 8.25 8.70 1pi1A1 ILE 86 HA 0.00 0.16 0.85 -0.75 4.18 4.44 1pi1A1 ILE 86 HB 0.09 -0.08 0.18 -0.04 1.89 2.04 1pi1A1 ILE 86 HG12 0.02 0.01 -0.04 -0.04 1.49 1.44 1pi1A1 ILE 86 HG13 -0.03 0.20 0.01 -0.04 1.21 1.35 1pi1A1 ILE 86 HG23 0.12 -0.02 -0.20 -0.04 0.93 0.79 1pi1A1 ILE 86 HD13 -0.02 -0.03 -0.03 -0.04 0.88 0.75 1pi1A1 LYS 87 H -0.08 0.22 0.10 -0.55 8.42 8.11 1pi1A1 LYS 87 HA -0.12 0.12 0.77 -0.75 4.32 4.33 1pi1A1 LYS 87 HB2 -0.73 0.01 0.05 -0.04 1.87 1.15 1pi1A1 LYS 87 HB3 -0.18 -0.02 0.23 -0.04 1.79 1.78 1pi1A1 LYS 87 HG2 -0.06 0.05 -0.07 -0.04 1.46 1.34 1pi1A1 LYS 87 HG3 -0.19 0.02 -0.00 -0.04 1.46 1.25 1pi1A1 LYS 87 HD2 -0.18 -0.01 -0.02 -0.04 1.69 1.44 1pi1A1 LYS 87 HD3 -0.09 -0.02 0.02 -0.04 1.68 1.54 1pi1A1 LYS 87 HE2 0.01 0.02 -0.06 -0.04 2.99 2.92 1pi1A1 LYS 87 HE3 0.09 0.01 -0.06 -0.04 2.99 2.99 1pi1A1 CYS 88 H 0.20 0.24 0.15 -0.55 8.50 8.55 1pi1A1 CYS 88 HA 0.09 0.23 0.94 -0.75 4.58 5.09 1pi1A1 CYS 88 HB2 0.16 -0.12 0.12 -0.04 2.97 3.09 1pi1A1 CYS 88 HB3 0.19 0.00 -0.09 -0.04 2.97 3.03 1pi1A1 SER 89 H 0.09 0.02 0.14 -0.55 8.46 8.17 1pi1A1 SER 89 HA 0.07 0.26 0.00 -0.75 4.49 4.07 1pi1A1 SER 89 HB2 0.06 0.24 0.06 -0.04 3.95 4.28 1pi1A1 SER 89 HB3 0.06 0.05 0.15 -0.04 3.93 4.15 1pi1A1 ALA 90 H 0.04 0.58 -0.00 -0.55 8.40 8.47 1pi1A1 ALA 90 HA -0.07 0.00 0.34 -0.75 4.34 3.85 1pi1A1 ALA 90 HB3 -0.27 0.05 0.10 -0.04 1.41 1.24 1pi1A1 PRO 91 HA 0.12 0.08 0.36 -0.51 4.44 4.50 1pi1A1 PRO 91 HB2 0.04 0.01 -0.08 -0.04 2.28 2.21 1pi1A1 PRO 91 HB3 0.09 0.26 0.02 -0.04 2.02 2.36 1pi1A1 PRO 91 HG2 0.05 -0.08 -0.16 -0.04 2.03 1.80 1pi1A1 PRO 91 HG3 0.06 -0.06 -0.34 -0.04 2.03 1.65 1pi1A1 PRO 91 HD2 0.08 0.12 -0.06 -0.04 3.68 3.78 1pi1A1 PRO 91 HD3 0.13 0.15 -0.12 -0.04 3.65 3.77 1pi1A1 LYS 92 H 0.04 0.16 -0.42 -0.55 8.42 7.64 1pi1A1 LYS 92 HA -0.13 0.08 0.45 -0.75 4.32 3.97 1pi1A1 LYS 92 HB2 0.08 0.05 0.04 -0.04 1.87 2.00 1pi1A1 LYS 92 HB3 -0.06 0.00 -0.00 -0.04 1.79 1.69 1pi1A1 LYS 92 HG2 -0.07 0.03 -0.03 -0.04 1.46 1.36 1pi1A1 LYS 92 HG3 0.01 -0.04 -0.02 -0.04 1.46 1.37 1pi1A1 LYS 92 HD2 0.05 -0.05 0.05 -0.04 1.69 1.69 1pi1A1 LYS 92 HD3 0.00 0.02 0.00 -0.04 1.68 1.67 1pi1A1 LYS 92 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 1pi1A1 LYS 92 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 1pi1A1 TYR 93 H 0.17 0.66 -0.15 -0.55 8.29 8.43 1pi1A1 TYR 93 HA 0.13 -0.02 0.40 -0.75 4.56 4.32 1pi1A1 TYR 93 HB2 0.11 0.07 0.03 -0.04 3.06 3.22 1pi1A1 TYR 93 HB3 -0.02 0.06 0.15 -0.04 2.98 3.13 1pi1A1 TYR 93 HD2 0.10 0.00 -0.20 -0.04 7.15 7.01 1pi1A1 TYR 93 HE2 0.16 0.00 -0.42 -0.04 6.85 6.55 1pi1A1 ILE 94 H 0.05 0.86 -0.04 -0.55 8.25 8.57 1pi1A1 ILE 94 HA -0.12 -0.01 0.35 -0.75 4.18 3.65 1pi1A1 ILE 94 HB -0.26 0.10 0.05 -0.04 1.89 1.75 1pi1A1 ILE 94 HG12 -0.17 -0.04 -0.02 -0.04 1.49 1.22 1pi1A1 ILE 94 HG13 -0.04 0.02 0.03 -0.04 1.21 1.19 1pi1A1 ILE 94 HG23 -0.69 -0.01 -0.08 -0.04 0.93 0.10 1pi1A1 ILE 94 HD13 -0.35 -0.01 -0.07 -0.04 0.88 0.41 1pi1A1 ASP 95 H -0.14 0.41 -0.41 -0.55 8.40 7.71 1pi1A1 ASP 95 HA -0.12 0.01 0.39 -0.75 4.63 4.16 1pi1A1 ASP 95 HB2 -0.12 0.14 0.13 -0.04 2.71 2.82 1pi1A1 ASP 95 HB3 -0.28 0.05 0.14 -0.04 2.70 2.57 1pi1A1 TYR 96 H -0.36 0.65 -0.07 -0.55 8.29 7.95 1pi1A1 TYR 96 HA -0.40 -0.02 0.38 -0.75 4.56 3.77 1pi1A1 TYR 96 HB2 -1.14 0.22 0.24 -0.04 3.06 2.34 1pi1A1 TYR 96 HB3 -2.49 -0.08 -0.06 -0.04 2.98 0.31 1pi1A1 TYR 96 HD2 -0.19 -0.01 -0.06 -0.04 7.15 6.84 1pi1A1 TYR 96 HE2 0.05 -0.03 -0.06 -0.04 6.85 6.77 1pi1A1 LEU 97 H -0.76 0.67 -0.15 -0.55 8.37 7.57 1pi1A1 LEU 97 HA -0.86 -0.01 0.35 -0.75 4.35 3.08 1pi1A1 LEU 97 HB2 -0.66 0.05 0.04 -0.04 1.64 1.03 1pi1A1 LEU 97 HB3 -0.24 0.06 0.12 -0.04 1.64 1.53 1pi1A1 LEU 97 HG 0.16 -0.05 -0.05 -0.04 1.64 1.65 1pi1A1 LEU 97 HD13 0.20 0.03 -0.08 -0.04 0.93 1.04 1pi1A1 LEU 97 HD23 0.09 -0.02 -0.36 -0.04 0.89 0.56 1pi1A1 MET 98 H -0.14 0.80 0.02 -0.55 8.47 8.61 1pi1A1 MET 98 HA 0.23 -0.01 0.46 -0.75 4.52 4.44 1pi1A1 MET 98 HB2 -0.01 0.10 0.12 -0.04 2.15 2.31 1pi1A1 MET 98 HB3 0.17 -0.05 0.05 -0.04 2.03 2.15 1pi1A1 MET 98 HG2 -0.12 0.10 0.10 -0.04 2.63 2.68 1pi1A1 MET 98 HG3 -0.13 -0.02 -0.01 -0.04 2.56 2.36 1pi1A1 MET 98 HE3 -0.45 0.02 -0.04 -0.04 2.10 1.59 1pi1A1 THR 99 H -0.05 0.64 -0.25 -0.55 8.28 8.08 1pi1A1 THR 99 HA 0.02 0.01 0.45 -0.75 4.39 4.11 1pi1A1 THR 99 HB 0.00 0.11 0.13 -0.04 4.32 4.52 1pi1A1 THR 99 HG23 0.02 -0.03 -0.07 -0.04 1.22 1.10 1pi1A1 TRP 100 H 0.18 0.58 -0.15 -0.55 7.97 8.04 1pi1A1 TRP 100 HA 0.07 -0.02 0.43 -0.75 4.62 4.35 1pi1A1 TRP 100 HB2 0.26 0.00 0.11 -0.04 3.23 3.57 1pi1A1 TRP 100 HB3 0.15 0.16 0.19 -0.04 3.23 3.69 1pi1A1 TRP 100 HD1 0.23 -0.07 0.02 -0.04 7.22 7.36 1pi1A1 TRP 100 HE1 0.09 -0.00 0.02 -0.04 10.20 10.26 1pi1A1 TRP 100 HE3 0.20 0.09 -0.12 -0.04 7.59 7.71 1pi1A1 TRP 100 HZ2 0.07 -0.00 -0.01 -0.04 7.44 7.45 1pi1A1 TRP 100 HZ3 0.14 -0.01 -0.10 -0.04 7.13 7.12 1pi1A1 TRP 100 HH2 0.09 0.00 -0.05 -0.04 7.19 7.19 1pi1A1 VAL 101 H 0.30 0.64 -0.02 -0.55 8.24 8.61 1pi1A1 VAL 101 HA -0.31 0.00 0.42 -0.75 4.13 3.49 1pi1A1 VAL 101 HB 0.15 0.07 0.16 -0.04 2.12 2.46 1pi1A1 VAL 101 HG13 -0.09 -0.02 -0.11 -0.04 0.97 0.71 1pi1A1 VAL 101 HG23 0.46 0.04 0.04 -0.04 0.95 1.46 1pi1A1 GLN 102 H -0.19 0.62 -0.16 -0.55 8.47 8.20 1pi1A1 GLN 102 HA -0.67 -0.02 0.38 -0.75 4.36 3.30 1pi1A1 GLN 102 HB2 -0.29 0.02 0.12 -0.04 2.15 1.96 1pi1A1 GLN 102 HB3 -0.13 0.12 0.15 -0.04 2.02 2.12 1pi1A1 GLN 102 HG2 -0.12 -0.00 -0.12 -0.04 2.40 2.12 1pi1A1 GLN 102 HG3 -0.25 -0.06 0.01 -0.04 2.39 2.04 1pi1A1 GLN 102 HE21 0.06 -0.01 -0.02 -0.04 6.97 6.96 1pi1A1 GLN 102 HE22 -0.17 -0.01 -0.01 -0.04 7.69 7.46 1pi1A1 ASP 103 H -0.23 0.53 -0.26 -0.55 8.40 7.89 1pi1A1 ASP 103 HA -0.16 -0.01 0.37 -0.75 4.63 4.08 1pi1A1 ASP 103 HB2 -0.30 0.17 0.17 -0.04 2.71 2.70 1pi1A1 ASP 103 HB3 -0.16 -0.09 -0.01 -0.04 2.70 2.40 1pi1A1 GLN 104 H -0.54 0.47 -0.21 -0.55 8.47 7.65 1pi1A1 GLN 104 HA -0.23 -0.02 0.48 -0.75 4.36 3.83 1pi1A1 GLN 104 HB2 -0.42 0.11 0.13 -0.04 2.15 1.93 1pi1A1 GLN 104 HB3 -0.17 -0.09 0.03 -0.04 2.02 1.76 1pi1A1 GLN 104 HG2 -1.44 0.30 0.14 -0.04 2.40 1.36 1pi1A1 GLN 104 HG3 -1.31 -0.07 0.02 -0.04 2.39 0.99 1pi1A1 GLN 104 HE21 -0.14 -0.04 -0.03 -0.04 6.97 6.72 1pi1A1 GLN 104 HE22 -0.18 -0.02 0.02 -0.04 7.69 7.46 1pi1A1 LEU 105 H -0.47 0.53 -0.03 -0.55 8.37 7.85 1pi1A1 LEU 105 HA -1.13 0.01 0.37 -0.75 4.35 2.85 1pi1A1 LEU 105 HB2 -0.48 0.10 0.10 -0.04 1.64 1.33 1pi1A1 LEU 105 HB3 -0.49 -0.04 0.03 -0.04 1.64 1.10 1pi1A1 LEU 105 HG -0.58 0.22 -0.02 -0.04 1.64 1.21 1pi1A1 LEU 105 HD13 -0.61 -0.02 -0.03 -0.04 0.93 0.22 1pi1A1 LEU 105 HD23 -0.85 -0.02 -0.06 -0.04 0.89 -0.08 1pi1A1 ASP 106 H -0.24 0.46 -0.35 -0.55 8.40 7.73 1pi1A1 ASP 106 HA -0.10 0.10 0.60 -0.75 4.63 4.48 1pi1A1 ASP 106 HB2 -0.12 0.06 0.06 -0.04 2.71 2.67 1pi1A1 ASP 106 HB3 -0.07 -0.10 0.15 -0.04 2.70 2.63 1pi1A1 ASP 107 H -0.06 0.52 -0.58 -0.55 8.40 7.72 1pi1A1 ASP 107 HA -0.01 0.03 0.71 -0.75 4.63 4.60 1pi1A1 ASP 107 HB2 -0.04 0.20 0.21 -0.04 2.71 3.04 1pi1A1 ASP 107 HB3 0.08 0.04 0.29 -0.04 2.70 3.07 1pi1A1 GLU 108 H 0.00 0.24 0.18 -0.55 8.60 8.47 1pi1A1 GLU 108 HA 0.01 0.21 0.18 -0.75 4.29 3.94 1pi1A1 GLU 108 HB2 -0.01 -0.03 0.06 -0.04 2.09 2.07 1pi1A1 GLU 108 HB3 -0.02 -0.06 0.05 -0.04 1.99 1.92 1pi1A1 GLU 108 HG2 -0.01 0.14 0.14 -0.04 2.34 2.57 1pi1A1 GLU 108 HG3 -0.01 -0.02 0.06 -0.04 2.34 2.33 1pi1A1 THR 109 H 0.02 0.03 -0.36 -0.55 8.28 7.42 1pi1A1 THR 109 HA -0.01 0.15 0.54 -0.75 4.39 4.32 1pi1A1 THR 109 HB 0.02 0.00 0.07 -0.04 4.32 4.37 1pi1A1 THR 109 HG23 0.01 -0.01 -0.02 -0.04 1.22 1.16 1pi1A1 LEU 110 H 0.10 0.35 -0.26 -0.55 8.37 8.01 1pi1A1 LEU 110 HA 0.12 0.05 0.80 -0.75 4.35 4.57 1pi1A1 LEU 110 HB2 0.33 0.24 0.15 -0.04 1.64 2.32 1pi1A1 LEU 110 HB3 0.25 -0.06 -0.00 -0.04 1.64 1.79 1pi1A1 LEU 110 HG 0.09 -0.11 -0.07 -0.04 1.64 1.51 1pi1A1 LEU 110 HD13 0.08 0.01 0.02 -0.04 0.93 1.00 1pi1A1 LEU 110 HD23 0.10 0.00 -0.09 -0.04 0.89 0.86 1pi1A1 PHE 111 H 0.31 0.61 0.01 -0.55 8.34 8.72 1pi1A1 PHE 111 HA 0.13 0.08 0.74 -0.75 4.62 4.82 1pi1A1 PHE 111 HB2 0.03 0.18 0.15 -0.04 3.15 3.47 1pi1A1 PHE 111 HB3 0.07 -0.03 0.07 -0.04 3.06 3.13 1pi1A1 PHE 111 HD2 0.14 0.03 -0.09 -0.04 7.28 7.32 1pi1A1 PHE 111 HE2 0.14 -0.04 -0.08 -0.04 7.38 7.37 1pi1A1 PHE 111 HZ 0.08 -0.05 -0.09 -0.04 7.32 7.22 1pi1A1 PRO 112 HA -0.10 0.12 0.45 -0.51 4.44 4.40 1pi1A1 PRO 112 HB2 -0.42 0.00 -0.00 -0.04 2.28 1.82 1pi1A1 PRO 112 HB3 -0.23 -0.03 0.04 -0.04 2.02 1.76 1pi1A1 PRO 112 HG2 -0.73 -0.01 -0.37 -0.04 2.03 0.89 1pi1A1 PRO 112 HG3 -0.26 0.12 -0.18 -0.04 2.03 1.67 1pi1A1 PRO 112 HD2 -1.01 -0.01 0.01 -0.04 3.68 2.63 1pi1A1 PRO 112 HD3 -0.31 0.37 -0.56 -0.04 3.65 3.12 1pi1A1 SER 113 H -0.05 0.09 0.22 -0.55 8.46 8.18 1pi1A1 SER 113 HA -0.03 0.19 0.68 -0.75 4.49 4.58 1pi1A1 SER 113 HB2 -0.02 -0.03 0.15 -0.04 3.95 4.00 1pi1A1 SER 113 HB3 -0.01 0.10 0.10 -0.04 3.93 4.07 1pi1A1 LYS 114 H -0.08 0.13 -0.11 -0.55 8.42 7.80 1pi1A1 LYS 114 HA -0.04 0.19 0.94 -0.75 4.32 4.65 1pi1A1 LYS 114 HB2 -0.05 0.03 0.06 -0.04 1.87 1.86 1pi1A1 LYS 114 HB3 -0.04 -0.09 0.02 -0.04 1.79 1.63 1pi1A1 LYS 114 HG2 -0.03 0.07 -0.06 -0.04 1.46 1.41 1pi1A1 LYS 114 HG3 -0.03 -0.06 -0.25 -0.04 1.46 1.08 1pi1A1 LYS 114 HD2 -0.03 0.01 -0.03 -0.04 1.69 1.59 1pi1A1 LYS 114 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.58 1pi1A1 LYS 114 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.92 1pi1A1 LYS 114 HE3 -0.02 0.00 -0.04 -0.04 2.99 2.89 1pi1A1 ILE 115 H -0.04 0.17 0.12 -0.55 8.25 7.95 1pi1A1 ILE 115 HA -0.07 0.19 0.37 -0.75 4.18 3.91 1pi1A1 ILE 115 HB -0.02 0.02 0.05 -0.04 1.89 1.90 1pi1A1 ILE 115 HG12 -0.02 -0.04 0.12 -0.04 1.49 1.51 1pi1A1 ILE 115 HG13 -0.02 0.00 -0.08 -0.04 1.21 1.07 1pi1A1 ILE 115 HG23 -0.02 0.02 0.02 -0.04 0.93 0.91 1pi1A1 ILE 115 HD13 -0.01 0.01 -0.00 -0.04 0.88 0.83 1pi1A1 GLY 116 H -0.04 0.01 -0.31 -0.55 8.43 7.55 1pi1A1 GLY 116 HA2 -0.03 0.13 0.52 -0.51 4.01 4.11 1pi1A1 GLY 116 HA3 -0.03 -0.03 0.27 -0.51 4.01 3.71 1pi1A1 VAL 117 H -0.09 0.39 -0.53 -0.55 8.24 7.45 1pi1A1 VAL 117 HA -0.07 0.17 0.90 -0.75 4.13 4.38 1pi1A1 VAL 117 HB -0.13 0.03 0.12 -0.04 2.12 2.10 1pi1A1 VAL 117 HG13 -0.09 0.06 -0.08 -0.04 0.97 0.82 1pi1A1 VAL 117 HG23 -0.05 -0.06 -0.13 -0.04 0.95 0.67 1pi1A1 PRO 118 HA -0.13 0.05 0.50 -0.51 4.44 4.36 1pi1A1 PRO 118 HB2 0.00 0.08 0.06 -0.04 2.28 2.37 1pi1A1 PRO 118 HB3 -0.02 -0.01 0.07 -0.04 2.02 2.02 1pi1A1 PRO 118 HG2 -0.03 0.04 -0.08 -0.04 2.03 1.92 1pi1A1 PRO 118 HG3 -0.02 -0.01 0.04 -0.04 2.03 2.00 1pi1A1 PRO 118 HD2 -0.05 0.05 0.20 -0.04 3.68 3.84 1pi1A1 PRO 118 HD3 -0.04 0.19 0.15 -0.04 3.65 3.91 1pi1A1 PHE 119 H 0.07 -0.01 0.17 -0.55 8.34 8.01 1pi1A1 PHE 119 HA -0.19 0.24 0.55 -0.75 4.62 4.46 1pi1A1 PHE 119 HB2 -0.22 -0.13 0.17 -0.04 3.15 2.92 1pi1A1 PHE 119 HB3 -0.38 0.04 0.10 -0.04 3.06 2.77 1pi1A1 PHE 119 HD2 -0.66 0.08 0.11 -0.04 7.28 6.77 1pi1A1 PHE 119 HE2 -0.40 -0.02 0.01 -0.04 7.38 6.92 1pi1A1 PHE 119 HZ -0.19 0.00 -0.03 -0.04 7.32 7.05 1pi1A1 PRO 120 HA 0.05 0.09 0.47 -0.51 4.44 4.54 1pi1A1 PRO 120 HB2 0.08 -0.22 0.10 -0.04 2.28 2.20 1pi1A1 PRO 120 HB3 0.05 0.18 0.19 -0.04 2.02 2.40 1pi1A1 PRO 120 HG2 0.22 -0.21 0.05 -0.04 2.03 2.05 1pi1A1 PRO 120 HG3 0.13 0.08 0.18 -0.04 2.03 2.38 1pi1A1 PRO 120 HD2 0.15 0.16 0.35 -0.04 3.68 4.30 1pi1A1 PRO 120 HD3 0.01 0.46 0.33 -0.04 3.65 4.41 1pi1A1 LYS 121 H 0.06 0.16 0.19 -0.55 8.42 8.28 1pi1A1 LYS 121 HA 0.07 0.14 0.48 -0.75 4.32 4.26 1pi1A1 LYS 121 HB2 0.04 -0.02 0.13 -0.04 1.87 1.98 1pi1A1 LYS 121 HB3 0.04 0.02 0.08 -0.04 1.79 1.89 1pi1A1 LYS 121 HG2 0.03 0.02 0.07 -0.04 1.46 1.54 1pi1A1 LYS 121 HG3 0.04 0.04 0.09 -0.04 1.46 1.59 1pi1A1 LYS 121 HD2 0.03 0.01 0.06 -0.04 1.69 1.74 1pi1A1 LYS 121 HD3 0.02 0.04 0.05 -0.04 1.68 1.76 1pi1A1 LYS 121 HE2 0.04 -0.08 0.15 -0.04 2.99 3.05 1pi1A1 LYS 121 HE3 0.03 0.04 0.07 -0.04 2.99 3.09 1pi1A1 ASN 122 H 0.08 0.11 -0.15 -0.55 8.53 8.02 1pi1A1 ASN 122 HA 0.05 0.16 0.64 -0.75 4.76 4.85 1pi1A1 ASN 122 HB2 0.05 -0.00 0.14 -0.04 2.88 3.02 1pi1A1 ASN 122 HB3 0.05 0.03 0.06 -0.04 2.79 2.88 1pi1A1 ASN 122 HD21 0.07 0.05 -0.05 -0.04 7.03 7.06 1pi1A1 ASN 122 HD22 0.07 0.01 -0.01 -0.04 7.74 7.76 1pi1A1 PHE 123 H 0.19 0.47 -0.63 -0.55 8.34 7.81 1pi1A1 PHE 123 HA -0.03 0.07 0.31 -0.75 4.62 4.22 1pi1A1 PHE 123 HB2 0.03 0.15 0.11 -0.04 3.15 3.39 1pi1A1 PHE 123 HB3 -0.06 -0.04 0.10 -0.04 3.06 3.02 1pi1A1 PHE 123 HD2 -0.25 0.03 0.01 -0.04 7.28 7.03 1pi1A1 PHE 123 HE2 -0.99 0.02 -0.01 -0.04 7.38 6.37 1pi1A1 PHE 123 HZ -0.30 -0.02 -0.06 -0.04 7.32 6.90 1pi1A1 MET 124 H 0.05 0.21 -0.06 -0.55 8.47 8.12 1pi1A1 MET 124 HA -0.33 0.06 0.38 -0.75 4.52 3.89 1pi1A1 MET 124 HB2 0.02 0.01 0.12 -0.04 2.15 2.26 1pi1A1 MET 124 HB3 -0.02 0.00 0.06 -0.04 2.03 2.03 1pi1A1 MET 124 HG2 -0.01 0.04 -0.00 -0.04 2.63 2.62 1pi1A1 MET 124 HG3 -0.05 0.01 -0.11 -0.04 2.56 2.38 1pi1A1 MET 124 HE3 0.02 -0.00 -0.01 -0.04 2.10 2.06 1pi1A1 SER 125 H -0.04 0.11 -0.32 -0.55 8.46 7.66 1pi1A1 SER 125 HA -0.02 0.05 0.41 -0.75 4.49 4.18 1pi1A1 SER 125 HB2 0.00 -0.02 0.09 -0.04 3.95 3.98 1pi1A1 SER 125 HB3 0.01 0.13 0.12 -0.04 3.93 4.15 1pi1A1 VAL 126 H -0.07 0.54 -0.08 -0.55 8.24 8.08 1pi1A1 VAL 126 HA 0.12 0.01 0.48 -0.75 4.13 3.98 1pi1A1 VAL 126 HB -0.10 0.14 0.16 -0.04 2.12 2.27 1pi1A1 VAL 126 HG13 0.14 -0.01 -0.09 -0.04 0.97 0.96 1pi1A1 VAL 126 HG23 0.08 0.04 0.01 -0.04 0.95 1.04 1pi1A1 ALA 127 H -0.41 0.70 -0.01 -0.55 8.40 8.13 1pi1A1 ALA 127 HA 0.01 0.00 0.41 -0.75 4.34 4.01 1pi1A1 ALA 127 HB3 -0.45 0.02 0.07 -0.04 1.41 1.00 1pi1A1 LYS 128 H -0.07 0.75 -0.02 -0.55 8.42 8.52 1pi1A1 LYS 128 HA 0.04 0.04 0.47 -0.75 4.32 4.11 1pi1A1 LYS 128 HB2 0.00 0.05 0.18 -0.04 1.87 2.06 1pi1A1 LYS 128 HB3 0.01 -0.03 0.08 -0.04 1.79 1.82 1pi1A1 LYS 128 HG2 -0.03 0.03 0.13 -0.04 1.46 1.56 1pi1A1 LYS 128 HG3 -0.05 0.13 0.09 -0.04 1.46 1.59 1pi1A1 LYS 128 HD2 -0.01 -0.08 -0.03 -0.04 1.69 1.53 1pi1A1 LYS 128 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.62 1pi1A1 LYS 128 HE2 -0.02 -0.10 -0.07 -0.04 2.99 2.75 1pi1A1 LYS 128 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1pi1A1 THR 129 H 0.09 0.51 -0.23 -0.55 8.28 8.10 1pi1A1 THR 129 HA 0.10 -0.01 0.45 -0.75 4.39 4.17 1pi1A1 THR 129 HB 0.29 0.11 0.19 -0.04 4.32 4.87 1pi1A1 THR 129 HG23 0.04 -0.03 -0.04 -0.04 1.22 1.15 1pi1A1 ILE 130 H 0.26 0.60 -0.09 -0.55 8.25 8.47 1pi1A1 ILE 130 HA 0.55 -0.02 0.38 -0.75 4.18 4.34 1pi1A1 ILE 130 HB 0.24 0.16 0.21 -0.04 1.89 2.45 1pi1A1 ILE 130 HG12 0.20 -0.08 0.05 -0.04 1.49 1.62 1pi1A1 ILE 130 HG13 0.27 0.25 0.11 -0.04 1.21 1.80 1pi1A1 ILE 130 HG23 0.24 -0.03 -0.12 -0.04 0.93 0.98 1pi1A1 ILE 130 HD13 0.11 -0.02 -0.06 -0.04 0.88 0.87 1pi1A1 LEU 131 H 0.22 0.67 -0.08 -0.55 8.37 8.63 1pi1A1 LEU 131 HA 0.41 -0.04 0.35 -0.75 4.35 4.32 1pi1A1 LEU 131 HB2 0.15 0.15 0.13 -0.04 1.64 2.04 1pi1A1 LEU 131 HB3 0.19 -0.08 -0.04 -0.04 1.64 1.67 1pi1A1 LEU 131 HG 0.25 0.10 0.06 -0.04 1.64 2.01 1pi1A1 LEU 131 HD13 0.15 -0.01 -0.10 -0.04 0.93 0.93 1pi1A1 LEU 131 HD23 0.39 -0.02 -0.03 -0.04 0.89 1.19 1pi1A1 LYS 132 H 0.18 0.67 -0.10 -0.55 8.42 8.63 1pi1A1 LYS 132 HA 0.23 -0.01 0.39 -0.75 4.32 4.17 1pi1A1 LYS 132 HB2 0.10 -0.10 0.09 -0.04 1.87 1.92 1pi1A1 LYS 132 HB3 0.09 0.12 0.17 -0.04 1.79 2.13 1pi1A1 LYS 132 HG2 0.11 0.23 0.18 -0.04 1.46 1.94 1pi1A1 LYS 132 HG3 0.13 -0.02 -0.26 -0.04 1.46 1.26 1pi1A1 LYS 132 HD2 0.06 -0.07 -0.01 -0.04 1.69 1.64 1pi1A1 LYS 132 HD3 0.05 -0.01 0.01 -0.04 1.68 1.68 1pi1A1 LYS 132 HE2 0.01 0.02 0.04 -0.04 2.99 3.02 1pi1A1 LYS 132 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.95 1pi1A1 ARG 133 H 0.23 0.49 -0.28 -0.55 8.46 8.35 1pi1A1 ARG 133 HA 0.19 0.03 0.54 -0.75 4.34 4.35 1pi1A1 ARG 133 HB2 0.28 0.16 0.18 -0.04 1.90 2.48 1pi1A1 ARG 133 HB3 0.25 -0.10 0.00 -0.04 1.80 1.91 1pi1A1 ARG 133 HG2 0.13 -0.06 0.02 -0.04 1.67 1.72 1pi1A1 ARG 133 HG3 0.09 0.09 0.06 -0.04 1.67 1.87 1pi1A1 ARG 133 HD2 -0.16 0.04 -0.05 -0.04 3.22 3.01 1pi1A1 ARG 133 HD3 0.09 -0.07 0.00 -0.04 3.22 3.20 1pi1A1 LEU 134 H 0.28 0.67 0.00 -0.55 8.37 8.78 1pi1A1 LEU 134 HA 0.08 -0.02 0.38 -0.75 4.35 4.04 1pi1A1 LEU 134 HB2 0.32 0.13 0.10 -0.04 1.64 2.15 1pi1A1 LEU 134 HB3 0.06 -0.07 -0.05 -0.04 1.64 1.54 1pi1A1 LEU 134 HG 0.30 0.21 0.00 -0.04 1.64 2.11 1pi1A1 LEU 134 HD13 0.36 -0.01 -0.14 -0.04 0.93 1.09 1pi1A1 LEU 134 HD23 0.21 -0.02 -0.02 -0.04 0.89 1.02 1pi1A1 PHE 135 H 0.40 0.55 -0.34 -0.55 8.34 8.39 1pi1A1 PHE 135 HA 0.07 -0.04 0.33 -0.75 4.62 4.23 1pi1A1 PHE 135 HB2 0.43 0.00 0.04 -0.04 3.15 3.58 1pi1A1 PHE 135 HB3 0.20 0.32 0.07 -0.04 3.06 3.61 1pi1A1 PHE 135 HD2 0.27 0.05 -0.12 -0.04 7.28 7.44 1pi1A1 PHE 135 HE2 0.25 0.04 -0.05 -0.04 7.38 7.57 1pi1A1 PHE 135 HZ 0.10 -0.04 -0.07 -0.04 7.32 7.26 1pi1A1 ARG 136 H 0.13 0.45 -0.46 -0.55 8.46 8.03 1pi1A1 ARG 136 HA -0.28 0.01 0.37 -0.75 4.34 3.70 1pi1A1 ARG 136 HB2 -0.06 0.20 0.08 -0.04 1.90 2.08 1pi1A1 ARG 136 HB3 -0.51 -0.08 -0.02 -0.04 1.80 1.15 1pi1A1 ARG 136 HG2 -0.43 -0.03 -0.02 -0.04 1.67 1.15 1pi1A1 ARG 136 HG3 0.13 0.16 0.08 -0.04 1.67 2.00 1pi1A1 ARG 136 HD2 0.08 0.01 0.04 -0.04 3.22 3.31 1pi1A1 ARG 136 HD3 -0.50 -0.07 -0.05 -0.04 3.22 2.56 1pi1A1 VAL 137 H -0.10 0.50 -0.26 -0.55 8.24 7.83 1pi1A1 VAL 137 HA -0.10 0.03 0.50 -0.75 4.13 3.80 1pi1A1 VAL 137 HB -0.28 0.12 0.11 -0.04 2.12 2.03 1pi1A1 VAL 137 HG13 -0.27 -0.02 -0.06 -0.04 0.97 0.58 1pi1A1 VAL 137 HG23 -0.15 0.01 0.03 -0.04 0.95 0.80 1pi1A1 TYR 138 H -0.16 0.36 -0.10 -0.55 8.29 7.84 1pi1A1 TYR 138 HA -0.07 -0.01 0.40 -0.75 4.56 4.12 1pi1A1 TYR 138 HB2 -0.26 0.21 0.16 -0.04 3.06 3.13 1pi1A1 TYR 138 HB3 -0.11 -0.04 -0.04 -0.04 2.98 2.74 1pi1A1 TYR 138 HD2 -0.19 0.01 -0.01 -0.04 7.15 6.91 1pi1A1 TYR 138 HE2 -0.47 -0.01 -0.10 -0.04 6.85 6.23 1pi1A1 ALA 139 H -0.32 0.55 -0.17 -0.55 8.40 7.91 1pi1A1 ALA 139 HA -0.04 -0.01 0.32 -0.75 4.34 3.86 1pi1A1 ALA 139 HB3 -0.26 0.03 0.04 -0.04 1.41 1.17 1pi1A1 HIS 140 H 0.06 0.54 -0.20 -0.55 8.41 8.27 1pi1A1 HIS 140 HA 0.09 0.15 0.61 -0.75 4.63 4.72 1pi1A1 HIS 140 HB2 -0.02 0.05 0.16 -0.04 3.26 3.41 1pi1A1 HIS 140 HB3 0.01 0.03 0.18 -0.04 3.20 3.37 1pi1A1 HIS 140 HD2 0.27 -0.00 -0.11 -0.04 6.97 7.09 1pi1A1 HIS 140 HE1 0.07 0.03 0.11 -0.04 7.75 7.92 1pi1A1 ILE 141 H 0.10 0.63 -0.12 -0.55 8.25 8.30 1pi1A1 ILE 141 HA 0.14 -0.02 0.35 -0.75 4.18 3.90 1pi1A1 ILE 141 HB -0.02 0.11 0.16 -0.04 1.89 2.10 1pi1A1 ILE 141 HG12 0.21 -0.06 -0.02 -0.04 1.49 1.59 1pi1A1 ILE 141 HG13 0.12 0.26 0.09 -0.04 1.21 1.63 1pi1A1 ILE 141 HG23 -0.05 -0.03 -0.22 -0.04 0.93 0.59 1pi1A1 ILE 141 HD13 0.03 -0.03 -0.13 -0.04 0.88 0.71 1pi1A1 TYR 142 H 0.10 0.70 -0.08 -0.55 8.29 8.46 1pi1A1 TYR 142 HA 0.05 -0.06 0.37 -0.75 4.56 4.17 1pi1A1 TYR 142 HB2 -0.22 0.15 0.13 -0.04 3.06 3.08 1pi1A1 TYR 142 HB3 -0.36 -0.01 -0.06 -0.04 2.98 2.50 1pi1A1 TYR 142 HD2 -0.40 0.07 -0.04 -0.04 7.15 6.74 1pi1A1 TYR 142 HE2 -0.41 -0.02 -0.05 -0.04 6.85 6.33 1pi1A1 HIS 143 H 0.12 0.55 -0.12 -0.55 8.41 8.41 1pi1A1 HIS 143 HA -0.01 0.05 0.56 -0.75 4.63 4.47 1pi1A1 HIS 143 HB2 -0.01 0.20 0.23 -0.04 3.26 3.64 1pi1A1 HIS 143 HB3 -0.01 -0.13 -0.05 -0.04 3.20 2.97 1pi1A1 HIS 143 HD2 -0.01 0.12 0.09 -0.04 6.97 7.13 1pi1A1 HIS 143 HE1 0.01 -0.08 0.06 -0.04 7.75 7.70 1pi1A1 GLN 144 H -0.19 0.66 0.03 -0.55 8.47 8.42 1pi1A1 GLN 144 HA -0.18 0.20 1.08 -0.75 4.36 4.71 1pi1A1 GLN 144 HB2 -1.03 0.09 0.10 -0.04 2.15 1.26 1pi1A1 GLN 144 HB3 -0.58 -0.03 0.13 -0.04 2.02 1.50 1pi1A1 GLN 144 HG2 -0.16 0.03 -0.00 -0.04 2.40 2.23 1pi1A1 GLN 144 HG3 -0.01 -0.02 0.05 -0.04 2.39 2.37 1pi1A1 GLN 144 HE21 -0.01 -0.03 0.04 -0.04 6.97 6.92 1pi1A1 GLN 144 HE22 -0.06 0.04 0.08 -0.04 7.69 7.71 1pi1A1 HIS 145 H -0.08 0.62 0.08 -0.55 8.41 8.49 1pi1A1 HIS 145 HA -0.03 0.17 1.08 -0.75 4.63 5.10 1pi1A1 HIS 145 HB2 -0.03 0.07 0.11 -0.04 3.26 3.37 1pi1A1 HIS 145 HB3 -0.03 -0.13 0.18 -0.04 3.20 3.19 1pi1A1 HIS 145 HD2 -0.11 0.00 -0.17 -0.04 6.97 6.65 1pi1A1 HIS 145 HE1 0.11 0.11 0.06 -0.04 7.75 7.99 1pi1A1 PHE 146 H 0.14 0.33 -0.02 -0.55 8.34 8.23 1pi1A1 PHE 146 HA -0.08 0.03 0.38 -0.75 4.62 4.20 1pi1A1 PHE 146 HB2 -0.03 0.35 0.23 -0.04 3.15 3.65 1pi1A1 PHE 146 HB3 -0.03 0.01 0.05 -0.04 3.06 3.04 1pi1A1 PHE 146 HD2 -0.11 0.02 -0.03 -0.04 7.28 7.12 1pi1A1 PHE 146 HE2 -0.01 0.00 -0.00 -0.04 7.38 7.32 1pi1A1 PHE 146 HZ 0.04 -0.01 -0.00 -0.04 7.32 7.31 1pi1A1 ASP 147 H 0.03 0.16 -0.33 -0.55 8.40 7.72 1pi1A1 ASP 147 HA -0.07 0.08 0.45 -0.75 4.63 4.33 1pi1A1 ASP 147 HB2 -0.07 0.03 0.01 -0.04 2.71 2.64 1pi1A1 ASP 147 HB3 -0.01 0.04 0.07 -0.04 2.70 2.76 1pi1A1 SER 148 H -0.11 0.21 -0.15 -0.55 8.46 7.87 1pi1A1 SER 148 HA -0.38 0.06 0.46 -0.75 4.49 3.88 1pi1A1 SER 148 HB2 -0.14 0.13 0.12 -0.04 3.95 4.03 1pi1A1 SER 148 HB3 -0.51 0.02 0.05 -0.04 3.93 3.45 1pi1A1 VAL 149 H -0.20 0.43 -0.23 -0.55 8.24 7.69 1pi1A1 VAL 149 HA -0.17 0.06 0.36 -0.75 4.13 3.63 1pi1A1 VAL 149 HB -0.57 0.13 0.14 -0.04 2.12 1.78 1pi1A1 VAL 149 HG13 -0.28 -0.03 -0.25 -0.04 0.97 0.37 1pi1A1 VAL 149 HG23 -0.13 0.05 -0.06 -0.04 0.95 0.77 1pi1A1 MET 150 H -0.42 0.64 -0.12 -0.55 8.47 8.03 1pi1A1 MET 150 HA -0.26 -0.11 0.41 -0.75 4.52 3.81 1pi1A1 MET 150 HB2 -0.20 0.14 0.19 -0.04 2.15 2.24 1pi1A1 MET 150 HB3 -0.13 -0.02 0.03 -0.04 2.03 1.87 1pi1A1 MET 150 HG2 -0.24 -0.09 0.05 -0.04 2.63 2.31 1pi1A1 MET 150 HG3 -0.83 0.13 0.09 -0.04 2.56 1.91 1pi1A1 MET 150 HE3 0.02 0.02 -0.09 -0.04 2.10 2.01 1pi1A1 GLN 151 H -0.19 0.46 -0.22 -0.55 8.47 7.98 1pi1A1 GLN 151 HA -0.10 0.03 0.46 -0.75 4.36 3.99 1pi1A1 GLN 151 HB2 -0.16 -0.01 0.13 -0.04 2.15 2.07 1pi1A1 GLN 151 HB3 -0.22 0.09 0.18 -0.04 2.02 2.03 1pi1A1 GLN 151 HG2 -0.15 -0.04 0.00 -0.04 2.40 2.17 1pi1A1 GLN 151 HG3 -0.11 0.03 -0.21 -0.04 2.39 2.06 1pi1A1 GLN 151 HE21 -0.04 -0.02 0.05 -0.04 6.97 6.91 1pi1A1 GLN 151 HE22 -0.04 -0.00 0.01 -0.04 7.69 7.61 1pi1A1 LEU 152 H -0.14 0.44 -0.24 -0.55 8.37 7.88 1pi1A1 LEU 152 HA -0.05 0.09 0.57 -0.75 4.35 4.20 1pi1A1 LEU 152 HB2 -0.09 0.05 0.14 -0.04 1.64 1.70 1pi1A1 LEU 152 HB3 -0.05 -0.07 0.11 -0.04 1.64 1.59 1pi1A1 LEU 152 HG -0.07 0.04 0.03 -0.04 1.64 1.60 1pi1A1 LEU 152 HD13 0.00 0.01 -0.03 -0.04 0.93 0.87 1pi1A1 LEU 152 HD23 0.00 -0.01 0.04 -0.04 0.89 0.89 1pi1A1 GLN 153 H -0.09 0.33 -0.67 -0.55 8.47 7.49 1pi1A1 GLN 153 HA -0.06 0.01 0.36 -0.75 4.36 3.92 1pi1A1 GLN 153 HB2 -0.02 0.15 0.15 -0.04 2.15 2.40 1pi1A1 GLN 153 HB3 -0.01 -0.11 0.22 -0.04 2.02 2.07 1pi1A1 GLN 153 HG2 -0.04 0.04 0.02 -0.04 2.40 2.39 1pi1A1 GLN 153 HG3 -0.04 0.14 -0.37 -0.04 2.39 2.08 1pi1A1 GLN 153 HE21 -0.01 -0.06 0.00 -0.04 6.97 6.86 1pi1A1 GLN 153 HE22 -0.02 0.08 -0.04 -0.04 7.69 7.67 1pi1A1 GLU 154 H -0.08 0.46 -0.18 -0.55 8.60 8.25 1pi1A1 GLU 154 HA 0.11 0.20 0.91 -0.75 4.29 4.76 1pi1A1 GLU 154 HB2 0.04 -0.11 0.16 -0.04 2.09 2.14 1pi1A1 GLU 154 HB3 -0.02 0.16 -0.06 -0.04 1.99 2.03 1pi1A1 GLU 154 HG2 -0.08 0.16 0.02 -0.04 2.34 2.40 1pi1A1 GLU 154 HG3 -0.07 -0.11 -0.14 -0.04 2.34 1.98 1pi1A1 GLU 155 H -0.07 0.21 -0.22 -0.55 8.60 7.98 1pi1A1 GLU 155 HA -0.07 0.05 0.34 -0.75 4.29 3.86 1pi1A1 GLU 155 HB2 0.13 0.03 -0.00 -0.04 2.09 2.21 1pi1A1 GLU 155 HB3 -0.25 0.04 0.01 -0.04 1.99 1.75 1pi1A1 GLU 155 HG2 0.01 -0.08 -0.03 -0.04 2.34 2.20 1pi1A1 GLU 155 HG3 0.05 0.06 -0.03 -0.04 2.34 2.38 1pi1A1 ALA 156 H 0.02 0.17 -0.29 -0.55 8.40 7.75 1pi1A1 ALA 156 HA 0.02 0.23 0.37 -0.75 4.34 4.20 1pi1A1 ALA 156 HB3 -0.08 0.00 -0.15 -0.04 1.41 1.14 1pi1A1 HIS 157 H 0.09 0.26 -0.34 -0.55 8.41 7.87 1pi1A1 HIS 157 HA 0.06 -0.00 0.46 -0.75 4.63 4.40 1pi1A1 HIS 157 HB2 0.01 0.19 0.17 -0.04 3.26 3.59 1pi1A1 HIS 157 HB3 0.03 0.02 0.00 -0.04 3.20 3.21 1pi1A1 HIS 157 HD2 -0.00 0.04 0.07 -0.04 6.97 7.03 1pi1A1 HIS 157 HE1 0.02 -0.00 -0.01 -0.04 7.75 7.71 1pi1A1 LEU 158 H 0.11 0.39 -0.05 -0.55 8.37 8.27 1pi1A1 LEU 158 HA 0.15 0.04 0.41 -0.75 4.35 4.20 1pi1A1 LEU 158 HB2 -0.03 0.01 0.06 -0.04 1.64 1.64 1pi1A1 LEU 158 HB3 0.02 0.06 0.15 -0.04 1.64 1.82 1pi1A1 LEU 158 HG -0.25 0.01 -0.31 -0.04 1.64 1.05 1pi1A1 LEU 158 HD13 -0.02 -0.01 0.00 -0.04 0.93 0.86 1pi1A1 LEU 158 HD23 -0.57 0.00 -0.08 -0.04 0.89 0.20 1pi1A1 ASN 159 H 0.15 0.70 -0.04 -0.55 8.53 8.80 1pi1A1 ASN 159 HA 0.34 0.01 0.36 -0.75 4.76 4.72 1pi1A1 ASN 159 HB2 0.13 0.11 0.10 -0.04 2.88 3.17 1pi1A1 ASN 159 HB3 0.15 0.00 -0.06 -0.04 2.79 2.84 1pi1A1 ASN 159 HD21 0.28 -0.05 -0.05 -0.04 7.03 7.17 1pi1A1 ASN 159 HD22 0.15 0.01 -0.12 -0.04 7.74 7.74 1pi1A1 THR 160 H 0.09 0.62 -0.12 -0.55 8.28 8.32 1pi1A1 THR 160 HA 0.04 0.04 0.47 -0.75 4.39 4.19 1pi1A1 THR 160 HB 0.05 0.08 0.18 -0.04 4.32 4.59 1pi1A1 THR 160 HG23 0.04 -0.02 -0.04 -0.04 1.22 1.16 1pi1A1 SER 161 H 0.20 0.57 -0.13 -0.55 8.46 8.54 1pi1A1 SER 161 HA 0.33 0.00 0.43 -0.75 4.49 4.51 1pi1A1 SER 161 HB2 0.27 0.05 0.14 -0.04 3.95 4.36 1pi1A1 SER 161 HB3 0.38 0.11 0.16 -0.04 3.93 4.54 1pi1A1 PHE 162 H 0.29 0.64 -0.11 -0.55 8.34 8.61 1pi1A1 PHE 162 HA -0.63 -0.01 0.41 -0.75 4.62 3.64 1pi1A1 PHE 162 HB2 -0.01 0.03 0.09 -0.04 3.15 3.22 1pi1A1 PHE 162 HB3 0.06 0.11 0.10 -0.04 3.06 3.29 1pi1A1 PHE 162 HD2 -0.60 0.02 -0.07 -0.04 7.28 6.59 1pi1A1 PHE 162 HE2 0.03 0.01 -0.10 -0.04 7.38 7.27 1pi1A1 PHE 162 HZ 0.17 0.02 -0.05 -0.04 7.32 7.42 1pi1A1 LYS 163 H 0.06 0.61 -0.18 -0.55 8.42 8.36 1pi1A1 LYS 163 HA -0.43 0.01 0.41 -0.75 4.32 3.56 1pi1A1 LYS 163 HB2 -0.12 0.09 0.12 -0.04 1.87 1.92 1pi1A1 LYS 163 HB3 -0.14 0.07 0.19 -0.04 1.79 1.87 1pi1A1 LYS 163 HG2 -0.94 -0.06 -0.21 -0.04 1.46 0.21 1pi1A1 LYS 163 HG3 -0.97 -0.03 0.02 -0.04 1.46 0.44 1pi1A1 LYS 163 HD2 -0.08 0.07 -0.00 -0.04 1.69 1.63 1pi1A1 LYS 163 HD3 -0.10 -0.01 -0.01 -0.04 1.68 1.52 1pi1A1 LYS 163 HE2 0.12 -0.10 0.00 -0.04 2.99 2.97 1pi1A1 LYS 163 HE3 0.17 -0.07 0.04 -0.04 2.99 3.10 1pi1A1 HIS 164 H 0.09 0.65 -0.16 -0.55 8.41 8.44 1pi1A1 HIS 164 HA 0.04 -0.03 0.39 -0.75 4.63 4.26 1pi1A1 HIS 164 HB2 0.14 0.06 0.14 -0.04 3.26 3.56 1pi1A1 HIS 164 HB3 0.38 0.13 0.18 -0.04 3.20 3.85 1pi1A1 HIS 164 HD2 0.34 -0.04 0.03 -0.04 6.97 7.26 1pi1A1 HIS 164 HE1 -0.09 0.00 -0.06 -0.04 7.75 7.56 1pi1A1 PHE 165 H 0.11 0.63 -0.15 -0.55 8.34 8.38 1pi1A1 PHE 165 HA -1.37 -0.01 0.34 -0.75 4.62 2.84 1pi1A1 PHE 165 HB2 -0.41 0.02 0.10 -0.04 3.15 2.81 1pi1A1 PHE 165 HB3 -0.52 0.13 0.19 -0.04 3.06 2.81 1pi1A1 PHE 165 HD2 -0.59 0.02 -0.09 -0.04 7.28 6.58 1pi1A1 PHE 165 HE2 0.21 -0.01 -0.07 -0.04 7.38 7.47 1pi1A1 PHE 165 HZ 0.23 0.21 -0.03 -0.04 7.32 7.68 1pi1A1 ILE 166 H -0.31 0.69 -0.09 -0.55 8.25 7.98 1pi1A1 ILE 166 HA -0.29 -0.03 0.43 -0.75 4.18 3.54 1pi1A1 ILE 166 HB -0.38 0.10 0.13 -0.04 1.89 1.70 1pi1A1 ILE 166 HG12 -1.03 0.13 0.06 -0.04 1.49 0.60 1pi1A1 ILE 166 HG13 -1.00 -0.02 -0.04 -0.04 1.21 0.11 1pi1A1 ILE 166 HG23 -0.04 -0.01 -0.12 -0.04 0.93 0.72 1pi1A1 ILE 166 HD13 -0.03 -0.02 -0.06 -0.04 0.88 0.73 1pi1A1 PHE 167 H -0.01 0.69 -0.12 -0.55 8.34 8.34 1pi1A1 PHE 167 HA -0.05 -0.00 0.38 -0.75 4.62 4.19 1pi1A1 PHE 167 HB2 0.14 0.13 0.10 -0.04 3.15 3.48 1pi1A1 PHE 167 HB3 0.08 -0.03 -0.05 -0.04 3.06 3.01 1pi1A1 PHE 167 HD2 0.01 -0.08 -0.27 -0.04 7.28 6.89 1pi1A1 PHE 167 HE2 0.00 -0.03 -0.09 -0.04 7.38 7.22 1pi1A1 PHE 167 HZ 0.01 -0.05 -0.05 -0.04 7.32 7.19 1pi1A1 PHE 168 H 0.23 0.53 -0.28 -0.55 8.34 8.27 1pi1A1 PHE 168 HA 0.15 0.06 0.43 -0.75 4.62 4.50 1pi1A1 PHE 168 HB2 0.23 0.01 0.08 -0.04 3.15 3.43 1pi1A1 PHE 168 HB3 -0.29 0.15 0.18 -0.04 3.06 3.06 1pi1A1 PHE 168 HD2 0.02 0.06 -0.02 -0.04 7.28 7.29 1pi1A1 PHE 168 HE2 0.02 -0.00 -0.10 -0.04 7.38 7.25 1pi1A1 PHE 168 HZ -0.02 -0.05 0.01 -0.04 7.32 7.21 1pi1A1 VAL 169 H -0.32 0.64 0.01 -0.55 8.24 8.02 1pi1A1 VAL 169 HA -0.49 0.02 0.38 -0.75 4.13 3.28 1pi1A1 VAL 169 HB -0.27 -0.17 -0.02 -0.04 2.12 1.62 1pi1A1 VAL 169 HG13 -0.64 0.05 -0.04 -0.04 0.97 0.30 1pi1A1 VAL 169 HG23 -0.32 0.05 0.02 -0.04 0.95 0.66 1pi1A1 GLN 170 H -0.14 0.71 -0.21 -0.55 8.47 8.29 1pi1A1 GLN 170 HA -0.12 -0.03 0.44 -0.75 4.36 3.89 1pi1A1 GLN 170 HB2 -0.07 0.11 0.10 -0.04 2.15 2.25 1pi1A1 GLN 170 HB3 -0.10 -0.06 0.00 -0.04 2.02 1.83 1pi1A1 GLN 170 HG2 -0.07 -0.09 -0.00 -0.04 2.40 2.20 1pi1A1 GLN 170 HG3 -0.06 0.22 0.05 -0.04 2.39 2.56 1pi1A1 GLN 170 HE21 0.02 0.07 -0.08 -0.04 6.97 6.94 1pi1A1 GLN 170 HE22 -0.02 -0.06 -0.06 -0.04 7.69 7.50 1pi1A1 GLU 171 H -0.21 0.55 -0.22 -0.55 8.60 8.17 1pi1A1 GLU 171 HA -0.31 -0.03 0.39 -0.75 4.29 3.58 1pi1A1 GLU 171 HB2 -0.24 0.06 0.12 -0.04 2.09 1.99 1pi1A1 GLU 171 HB3 -0.60 0.17 0.16 -0.04 1.99 1.68 1pi1A1 GLU 171 HG2 -0.62 0.12 -0.15 -0.04 2.34 1.66 1pi1A1 GLU 171 HG3 -1.59 -0.05 -0.15 -0.04 2.34 0.51 1pi1A1 PHE 172 H -0.28 0.29 -0.36 -0.55 8.34 7.44 1pi1A1 PHE 172 HA -0.07 0.19 0.91 -0.75 4.62 4.91 1pi1A1 PHE 172 HB2 -0.30 0.01 -0.00 -0.04 3.15 2.81 1pi1A1 PHE 172 HB3 -0.09 -0.07 0.10 -0.04 3.06 2.97 1pi1A1 PHE 172 HD2 -0.28 0.04 -0.02 -0.04 7.28 6.97 1pi1A1 PHE 172 HE2 0.38 0.03 0.00 -0.04 7.38 7.76 1pi1A1 PHE 172 HZ 0.40 -0.03 0.01 -0.04 7.32 7.66 1pi1A1 ASN 173 H -0.11 0.30 -0.24 -0.55 8.53 7.93 1pi1A1 ASN 173 HA -0.08 0.01 0.35 -0.75 4.76 4.28 1pi1A1 ASN 173 HB2 -0.04 0.04 -0.03 -0.04 2.88 2.80 1pi1A1 ASN 173 HB3 -0.02 0.09 -0.04 -0.04 2.79 2.78 1pi1A1 ASN 173 HD21 -0.02 -0.08 -0.00 -0.04 7.03 6.88 1pi1A1 ASN 173 HD22 -0.02 0.02 0.03 -0.04 7.74 7.74 1pi1A1 LEU 174 H -0.14 0.41 0.02 -0.55 8.37 8.12 1pi1A1 LEU 174 HA -0.05 0.18 0.59 -0.75 4.35 4.31 1pi1A1 LEU 174 HB2 -0.19 -0.05 -0.00 -0.04 1.64 1.36 1pi1A1 LEU 174 HB3 -0.08 -0.05 0.05 -0.04 1.64 1.53 1pi1A1 LEU 174 HG -0.12 -0.02 -0.27 -0.04 1.64 1.19 1pi1A1 LEU 174 HD13 -0.47 -0.01 -0.11 -0.04 0.93 0.29 1pi1A1 LEU 174 HD23 -0.05 0.02 -0.11 -0.04 0.89 0.71 1pi1A1 ILE 175 H -0.09 0.23 -0.16 -0.55 8.25 7.67 1pi1A1 ILE 175 HA -0.03 0.16 0.73 -0.75 4.18 4.29 1pi1A1 ILE 175 HB -0.12 -0.03 -0.10 -0.04 1.89 1.59 1pi1A1 ILE 175 HG12 0.02 0.14 -0.13 -0.04 1.49 1.48 1pi1A1 ILE 175 HG13 -0.08 -0.12 -0.55 -0.04 1.21 0.42 1pi1A1 ILE 175 HG23 -0.11 0.05 -0.14 -0.04 0.93 0.69 1pi1A1 ILE 175 HD13 0.10 0.00 -0.25 -0.04 0.88 0.69 1pi1A1 ASP 176 H -0.04 0.13 0.07 -0.55 8.40 8.02 1pi1A1 ASP 176 HA -0.05 0.17 0.55 -0.75 4.63 4.55 1pi1A1 ASP 176 HB2 -0.03 0.00 0.09 -0.04 2.71 2.74 1pi1A1 ASP 176 HB3 -0.02 0.09 0.07 -0.04 2.70 2.80 1pi1A1 ARG 177 H -0.04 0.19 0.15 -0.55 8.46 8.20 1pi1A1 ARG 177 HA -0.07 0.11 0.30 -0.75 4.34 3.92 1pi1A1 ARG 177 HB2 -0.04 0.06 0.14 -0.04 1.90 2.02 1pi1A1 ARG 177 HB3 -0.03 -0.05 0.09 -0.04 1.80 1.78 1pi1A1 ARG 177 HG2 -0.02 -0.01 -0.20 -0.04 1.67 1.40 1pi1A1 ARG 177 HG3 -0.03 0.03 0.00 -0.04 1.67 1.63 1pi1A1 ARG 177 HD2 -0.02 -0.01 -0.00 -0.04 3.22 3.15 1pi1A1 ARG 177 HD3 -0.01 0.00 -0.05 -0.04 3.22 3.12 1pi1A1 ARG 178 H -0.03 0.06 -0.24 -0.55 8.46 7.70 1pi1A1 ARG 178 HA -0.01 0.07 0.33 -0.75 4.34 3.98 1pi1A1 ARG 178 HB2 0.00 -0.01 0.07 -0.04 1.90 1.91 1pi1A1 ARG 178 HB3 -0.00 -0.01 -0.00 -0.04 1.80 1.75 1pi1A1 ARG 178 HG2 0.03 0.02 -0.04 -0.04 1.67 1.63 1pi1A1 ARG 178 HG3 0.04 0.04 -0.11 -0.04 1.67 1.60 1pi1A1 ARG 178 HD2 0.03 -0.02 0.05 -0.04 3.22 3.24 1pi1A1 ARG 178 HD3 0.02 -0.00 0.01 -0.04 3.22 3.21 1pi1A1 GLU 179 H -0.05 0.28 -0.22 -0.55 8.60 8.06 1pi1A1 GLU 179 HA 0.02 0.07 0.42 -0.75 4.29 4.04 1pi1A1 GLU 179 HB2 -0.10 0.12 0.04 -0.04 2.09 2.10 1pi1A1 GLU 179 HB3 -0.04 0.04 0.01 -0.04 1.99 1.95 1pi1A1 GLU 179 HG2 -0.00 -0.09 0.03 -0.04 2.34 2.24 1pi1A1 GLU 179 HG3 0.00 -0.03 0.05 -0.04 2.34 2.32 1pi1A1 LEU 180 H -0.17 0.38 -0.39 -0.55 8.37 7.64 1pi1A1 LEU 180 HA -0.78 0.11 0.44 -0.75 4.35 3.36 1pi1A1 LEU 180 HB2 -0.14 0.14 0.00 -0.04 1.64 1.60 1pi1A1 LEU 180 HB3 -0.18 -0.08 -0.00 -0.04 1.64 1.34 1pi1A1 LEU 180 HG -0.28 0.06 -0.20 -0.04 1.64 1.19 1pi1A1 LEU 180 HD13 -0.13 -0.01 -0.15 -0.04 0.93 0.60 1pi1A1 LEU 180 HD23 -0.81 0.00 -0.17 -0.04 0.89 -0.13 1pi1A1 ALA 181 H -0.09 0.38 -0.47 -0.55 8.40 7.67 1pi1A1 ALA 181 HA -0.04 -0.06 0.29 -0.75 4.34 3.78 1pi1A1 ALA 181 HB3 -0.22 0.02 0.08 -0.04 1.41 1.25 1pi1A1 PRO 182 HA -0.02 0.05 0.46 -0.51 4.44 4.41 1pi1A1 PRO 182 HB2 0.07 -0.00 0.06 -0.04 2.28 2.37 1pi1A1 PRO 182 HB3 -0.21 0.12 0.17 -0.04 2.02 2.06 1pi1A1 PRO 182 HG2 0.35 0.01 -0.06 -0.04 2.03 2.29 1pi1A1 PRO 182 HG3 0.12 0.04 0.01 -0.04 2.03 2.16 1pi1A1 PRO 182 HD2 -0.01 0.16 -0.37 -0.04 3.68 3.42 1pi1A1 PRO 182 HD3 -0.81 0.09 0.04 -0.04 3.65 2.94 1pi1A1 LEU 183 H 0.23 0.65 -0.30 -0.55 8.37 8.40 1pi1A1 LEU 183 HA -0.00 0.15 0.90 -0.75 4.35 4.65 1pi1A1 LEU 183 HB2 0.48 0.08 0.01 -0.04 1.64 2.17 1pi1A1 LEU 183 HB3 -0.03 -0.10 0.15 -0.04 1.64 1.62 1pi1A1 LEU 183 HG 0.02 -0.01 -0.31 -0.04 1.64 1.29 1pi1A1 LEU 183 HD13 -0.57 -0.00 -0.17 -0.04 0.93 0.15 1pi1A1 LEU 183 HD23 -0.39 0.06 0.02 -0.04 0.89 0.54 1pi1A1 GLN 184 H 0.07 0.57 -0.02 -0.55 8.47 8.53 1pi1A1 GLN 184 HA 0.06 0.06 0.34 -0.75 4.36 4.07 1pi1A1 GLN 184 HB2 0.03 0.15 0.14 -0.04 2.15 2.42 1pi1A1 GLN 184 HB3 0.02 -0.03 -0.09 -0.04 2.02 1.89 1pi1A1 GLN 184 HG2 0.00 -0.04 -0.08 -0.04 2.40 2.24 1pi1A1 GLN 184 HG3 0.00 0.11 -0.48 -0.04 2.39 1.98 1pi1A1 GLN 184 HE21 -0.00 -0.07 -0.13 -0.04 6.97 6.73 1pi1A1 GLN 184 HE22 -0.03 0.23 -0.14 -0.04 7.69 7.71 1pi1A1 GLU 185 H 0.02 0.17 -0.17 -0.55 8.60 8.07 1pi1A1 GLU 185 HA 0.01 0.09 0.39 -0.75 4.29 4.02 1pi1A1 GLU 185 HB2 0.00 0.02 0.06 -0.04 2.09 2.13 1pi1A1 GLU 185 HB3 -0.03 -0.01 0.02 -0.04 1.99 1.93 1pi1A1 GLU 185 HG2 -0.02 0.02 -0.17 -0.04 2.34 2.14 1pi1A1 GLU 185 HG3 -0.00 0.00 -0.00 -0.04 2.34 2.30 1pi1A1 LEU 186 H -0.04 0.09 -0.26 -0.55 8.37 7.61 1pi1A1 LEU 186 HA -0.05 0.06 0.36 -0.75 4.35 3.97 1pi1A1 LEU 186 HB2 -0.26 -0.02 0.07 -0.04 1.64 1.39 1pi1A1 LEU 186 HB3 -0.11 0.14 0.11 -0.04 1.64 1.73 1pi1A1 LEU 186 HG 0.11 0.02 -0.25 -0.04 1.64 1.48 1pi1A1 LEU 186 HD13 -0.09 -0.00 -0.00 -0.04 0.93 0.79 1pi1A1 LEU 186 HD23 -0.98 -0.01 -0.04 -0.04 0.89 -0.18 1pi1A1 ILE 187 H 0.11 0.57 -0.14 -0.55 8.25 8.23 1pi1A1 ILE 187 HA 0.11 -0.01 0.33 -0.75 4.18 3.86 1pi1A1 ILE 187 HB 0.08 0.08 0.12 -0.04 1.89 2.12 1pi1A1 ILE 187 HG12 0.07 -0.06 -0.02 -0.04 1.49 1.45 1pi1A1 ILE 187 HG13 0.36 0.16 0.02 -0.04 1.21 1.70 1pi1A1 ILE 187 HG23 0.02 -0.01 -0.18 -0.04 0.93 0.72 1pi1A1 ILE 187 HD13 0.14 -0.02 -0.12 -0.04 0.88 0.84 1pi1A1 GLU 188 H 0.04 0.48 -0.26 -0.55 8.60 8.31 1pi1A1 GLU 188 HA 0.03 0.01 0.40 -0.75 4.29 3.98 1pi1A1 GLU 188 HB2 0.02 0.10 0.13 -0.04 2.09 2.29 1pi1A1 GLU 188 HB3 0.01 -0.06 0.04 -0.04 1.99 1.95 1pi1A1 GLU 188 HG2 0.02 0.21 0.05 -0.04 2.34 2.58 1pi1A1 GLU 188 HG3 0.01 -0.09 -0.01 -0.04 2.34 2.21 1pi1A1 LYS 189 H 0.03 0.32 -0.44 -0.55 8.42 7.77 1pi1A1 LYS 189 HA 0.03 0.03 0.52 -0.75 4.32 4.14 1pi1A1 LYS 189 HB2 0.02 0.13 0.11 -0.04 1.87 2.09 1pi1A1 LYS 189 HB3 0.02 -0.06 0.05 -0.04 1.79 1.76 1pi1A1 LYS 189 HG2 0.01 -0.06 -0.01 -0.04 1.46 1.36 1pi1A1 LYS 189 HG3 0.00 0.17 0.01 -0.04 1.46 1.60 1pi1A1 LYS 189 HD2 -0.03 -0.04 -0.05 -0.04 1.69 1.53 1pi1A1 LYS 189 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 1pi1A1 LYS 189 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.88 1pi1A1 LYS 189 HE3 -0.02 -0.02 -0.12 -0.04 2.99 2.79 1pi1A1 LEU 190 H 0.07 0.29 -0.33 -0.55 8.37 7.86 1pi1A1 LEU 190 HA 0.08 -0.00 0.41 -0.75 4.35 4.09 1pi1A1 LEU 190 HB2 0.16 0.16 0.08 -0.04 1.64 1.99 1pi1A1 LEU 190 HB3 0.14 -0.13 0.01 -0.04 1.64 1.62 1pi1A1 LEU 190 HG 0.08 0.22 0.05 -0.04 1.64 1.95 1pi1A1 LEU 190 HD13 -0.13 -0.03 -0.02 -0.04 0.93 0.71 1pi1A1 LEU 190 HD23 0.04 -0.03 -0.04 -0.04 0.89 0.82 1pi1A1 GLY 191 H 0.18 0.03 0.16 -0.55 8.43 8.26 1pi1A1 GLY 191 HA2 0.23 -0.07 0.34 -0.51 4.01 3.99 1pi1A1 GLY 191 HA3 0.18 0.02 0.50 -0.51 4.01 4.20 1pi1A1 SER 192 H 0.03 0.16 0.16 -0.55 8.46 8.27 1pi1A1 SER 192 HA 0.03 0.13 0.38 -0.75 4.49 4.28 1pi1A1 SER 192 HB2 0.02 0.01 0.02 -0.04 3.95 3.96 1pi1A1 SER 192 HB3 0.04 0.29 0.00 -0.04 3.93 4.22 1pi1A1 LYS 193 H 0.01 0.20 0.15 -0.55 8.42 8.22 1pi1A1 LYS 193 HA -0.01 0.11 0.61 -0.75 4.32 4.28 1pi1A1 LYS 193 HB2 0.00 0.01 0.16 -0.04 1.87 2.01 1pi1A1 LYS 193 HB3 -0.00 -0.04 0.02 -0.04 1.79 1.73 1pi1A1 LYS 193 HG2 -0.00 0.02 0.01 -0.04 1.46 1.45 1pi1A1 LYS 193 HG3 0.00 0.05 0.05 -0.04 1.46 1.52 1pi1A1 LYS 193 HD2 0.00 0.01 0.03 -0.04 1.69 1.69 1pi1A1 LYS 193 HD3 -0.00 0.01 0.00 -0.04 1.68 1.65 1pi1A1 LYS 193 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1pi1A1 LYS 193 HE3 0.00 0.05 0.00 -0.04 2.99 3.01 1pi1A1 ASP 194 H -0.01 0.19 0.09 -0.55 8.40 8.12 1pi1A1 ASP 194 HA 0.00 0.16 0.50 -0.75 4.63 4.54 1pi1A1 ASP 194 HB2 -0.01 0.03 0.13 -0.04 2.71 2.82 1pi1A1 ASP 194 HB3 -0.01 -0.02 0.19 -0.04 2.70 2.83 1pi1A1 ARG 195 H 0.00 0.43 -1.23 -0.55 8.46 7.10 1pi1A1 ARG 195 HA 0.00 0.08 0.08 -0.75 4.34 3.74 1pi1A1 ARG 195 HB2 -0.00 0.35 0.59 -0.04 1.90 2.79 1pi1A1 ARG 195 HB3 -0.00 -0.04 0.10 -0.04 1.80 1.81 1pi1A1 ARG 195 HG2 0.00 -0.02 -0.09 -0.04 1.67 1.52 1pi1A1 ARG 195 HG3 0.00 -0.01 -0.49 -0.04 1.67 1.13 1pi1A1 ARG 195 HD2 -0.00 0.04 -0.00 -0.04 3.22 3.21 1pi1A1 ARG 195 HD3 0.00 -0.03 0.00 -0.04 3.22 3.15