============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. HIS 7 0.900 81.497 37.929 2.964 -99.200 -91.000 TYR 8 0.840 85.177 30.681 9.335 -99.200 -91.000 PHE 9 1.000 89.145 32.084 12.100 -99.200 -91.000 TRP 20 1.040 88.767 19.992 1.752 -99.200 -91.000 TRP6 20 1.020 89.713 18.047 0.785 -99.200 -91.000 PHE 29 1.000 86.551 28.859 -3.146 -99.200 -91.000 PHE 33 1.000 91.000 35.020 3.741 -99.200 -91.000 TYR 48 0.840 75.020 42.783 3.462 -99.200 -91.000 PHE 51 1.000 69.557 31.950 11.953 -99.200 -91.000 TYR 73 0.840 72.172 27.446 -4.044 -99.200 -91.000 TYR 78 0.840 78.211 24.531 -8.683 -99.200 -91.000 TYR 81 0.840 72.017 16.885 -0.968 -99.200 -91.000 TYR 94 0.840 76.323 6.498 3.005 -99.200 -91.000 TYR 130 0.840 81.460 8.489 13.902 -99.200 -91.000 PHE 131 1.000 88.632 6.360 9.743 -99.200 -91.000 PHE 134 1.000 81.199 7.224 6.792 -99.200 -91.000 HIS 141 0.900 79.575 1.013 -3.053 -99.200 -91.000 TYR 145 0.840 83.480 8.079 -7.951 -99.200 -91.000 HIS 157 0.900 80.634 17.313 2.370 -99.200 -91.000 TYR 163 0.840 94.049 14.536 2.393 -99.200 -91.000 TYR 164 0.840 90.122 18.353 8.117 -99.200 -91.000 PHE 176 1.000 88.938 0.950 9.820 -99.200 -91.000 PHE 195 1.000 90.647 22.799 -1.507 -99.200 -91.000 PHE 218 1.000 84.597 34.038 14.474 -99.200 -91.000 PHE 220 1.000 86.201 30.919 20.230 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pl1A1 ALA 2 HA 0.03 -0.15 0.21 -0.75 4.34 3.68 1pl1A1 ALA 2 HB3 0.05 -0.01 0.02 -0.04 1.41 1.43 1pl1A1 GLU 3 H 0.03 -0.06 0.07 -0.55 8.60 8.09 1pl1A1 GLU 3 HA 0.02 0.06 0.41 -0.75 4.29 4.03 1pl1A1 GLU 3 HB2 0.02 0.11 0.03 -0.04 2.09 2.21 1pl1A1 GLU 3 HB3 0.02 -0.03 0.07 -0.04 1.99 2.01 1pl1A1 GLU 3 HG2 0.03 -0.20 0.04 -0.04 2.34 2.17 1pl1A1 GLU 3 HG3 0.04 0.13 -0.39 -0.04 2.34 2.08 1pl1A1 LYS 4 H 0.03 0.05 0.13 -0.55 8.42 8.08 1pl1A1 LYS 4 HA 0.06 0.19 0.67 -0.75 4.32 4.48 1pl1A1 LYS 4 HB2 0.02 -0.08 0.13 -0.04 1.87 1.90 1pl1A1 LYS 4 HB3 0.03 -0.03 -0.08 -0.04 1.79 1.66 1pl1A1 LYS 4 HG2 0.05 0.30 -0.10 -0.04 1.46 1.66 1pl1A1 LYS 4 HG3 0.02 -0.02 -0.01 -0.04 1.46 1.41 1pl1A1 LYS 4 HD2 -0.01 -0.07 -0.14 -0.04 1.69 1.43 1pl1A1 LYS 4 HD3 -0.02 -0.01 -0.38 -0.04 1.68 1.23 1pl1A1 LYS 4 HE2 -0.02 0.02 -0.07 -0.04 2.99 2.89 1pl1A1 LYS 4 HE3 -0.01 -0.04 -0.05 -0.04 2.99 2.85 1pl1A1 PRO 5 HA 0.06 0.31 0.61 -0.51 4.44 4.92 1pl1A1 PRO 5 HB2 0.10 -0.04 -0.02 -0.04 2.28 2.28 1pl1A1 PRO 5 HB3 0.07 -0.03 0.01 -0.04 2.02 2.04 1pl1A1 PRO 5 HG2 0.12 0.03 0.02 -0.04 2.03 2.17 1pl1A1 PRO 5 HG3 0.14 -0.03 0.08 -0.04 2.03 2.18 1pl1A1 PRO 5 HD2 0.12 0.36 0.31 -0.04 3.68 4.43 1pl1A1 PRO 5 HD3 0.10 0.20 0.29 -0.04 3.65 4.20 1pl1A1 LYS 6 H 0.04 0.43 0.32 -0.55 8.42 8.66 1pl1A1 LYS 6 HA -0.00 0.23 0.88 -0.75 4.32 4.67 1pl1A1 LYS 6 HB2 -0.01 0.11 -0.06 -0.04 1.87 1.87 1pl1A1 LYS 6 HB3 0.03 -0.09 0.16 -0.04 1.79 1.86 1pl1A1 LYS 6 HG2 -0.40 -0.04 -0.28 -0.04 1.46 0.70 1pl1A1 LYS 6 HG3 -0.15 -0.01 -0.21 -0.04 1.46 1.04 1pl1A1 LYS 6 HD2 0.01 0.00 -0.06 -0.04 1.69 1.59 1pl1A1 LYS 6 HD3 -0.07 -0.03 -0.12 -0.04 1.68 1.43 1pl1A1 LYS 6 HE2 -0.08 -0.00 -0.14 -0.04 2.99 2.73 1pl1A1 LYS 6 HE3 -0.05 0.04 -0.10 -0.04 2.99 2.84 1pl1A1 LEU 7 H -0.05 0.66 0.32 -0.55 8.37 8.75 1pl1A1 LEU 7 HA 0.02 0.14 0.92 -0.75 4.35 4.68 1pl1A1 LEU 7 HB2 0.03 0.08 0.21 -0.04 1.64 1.92 1pl1A1 LEU 7 HB3 0.03 -0.04 -0.07 -0.04 1.64 1.52 1pl1A1 LEU 7 HG -0.08 -0.05 -0.08 -0.04 1.64 1.40 1pl1A1 LEU 7 HD13 -0.11 0.03 -0.29 -0.04 0.93 0.51 1pl1A1 LEU 7 HD23 -0.31 0.01 -0.15 -0.04 0.89 0.40 1pl1A1 HIS 8 H 0.20 0.81 0.42 -0.55 8.41 9.30 1pl1A1 HIS 8 HA 0.10 0.29 1.00 -0.75 4.63 5.27 1pl1A1 HIS 8 HB2 0.11 -0.04 0.25 -0.04 3.26 3.54 1pl1A1 HIS 8 HB3 0.12 -0.03 0.01 -0.04 3.20 3.26 1pl1A1 HIS 8 HD2 0.01 0.07 -0.14 -0.04 6.97 6.87 1pl1A1 HIS 8 HE1 -0.04 -0.00 -0.10 -0.04 7.75 7.57 1pl1A1 TYR 9 H 0.29 0.56 0.32 -0.55 8.29 8.91 1pl1A1 TYR 9 HA 0.34 0.01 0.50 -0.75 4.56 4.65 1pl1A1 TYR 9 HB2 0.19 0.01 -0.32 -0.04 3.06 2.90 1pl1A1 TYR 9 HB3 0.23 0.18 -0.09 -0.04 2.98 3.26 1pl1A1 TYR 9 HD2 0.17 0.19 0.03 -0.04 7.15 7.50 1pl1A1 TYR 9 HE2 0.07 0.08 -0.26 -0.04 6.85 6.70 1pl1A1 PHE 10 H -0.20 0.06 0.09 -0.55 8.34 7.75 1pl1A1 PHE 10 HA 0.09 0.25 0.92 -0.75 4.62 5.13 1pl1A1 PHE 10 HB2 -0.08 0.10 0.12 -0.04 3.15 3.24 1pl1A1 PHE 10 HB3 -0.15 -0.05 0.03 -0.04 3.06 2.84 1pl1A1 PHE 10 HD2 -0.48 -0.02 -0.07 -0.04 7.28 6.66 1pl1A1 PHE 10 HE2 0.04 0.03 -0.08 -0.04 7.38 7.33 1pl1A1 PHE 10 HZ 0.15 -0.01 -0.10 -0.04 7.32 7.32 1pl1A1 ASN 11 H -0.04 0.19 0.03 -0.55 8.53 8.17 1pl1A1 ASN 11 HA -0.47 0.16 0.46 -0.75 4.76 4.16 1pl1A1 ASN 11 HB2 -1.05 -0.02 0.05 -0.04 2.88 1.82 1pl1A1 ASN 11 HB3 -0.38 -0.03 0.20 -0.04 2.79 2.54 1pl1A1 ASN 11 HD21 -0.42 0.05 -0.02 -0.04 7.03 6.60 1pl1A1 ASN 11 HD22 -0.66 -0.04 0.00 -0.04 7.74 7.01 1pl1A1 ALA 12 H -0.23 0.63 0.18 -0.55 8.40 8.43 1pl1A1 ALA 12 HA -0.21 0.15 0.38 -0.75 4.34 3.90 1pl1A1 ALA 12 HB3 -0.82 -0.01 -0.16 -0.04 1.41 0.38 1pl1A1 ARG 13 H -0.04 0.20 0.05 -0.55 8.46 8.12 1pl1A1 ARG 13 HA 0.09 0.09 0.37 -0.75 4.34 4.13 1pl1A1 ARG 13 HB2 -0.00 -0.12 0.19 -0.04 1.90 1.93 1pl1A1 ARG 13 HB3 0.01 0.04 0.03 -0.04 1.80 1.84 1pl1A1 ARG 13 HG2 0.14 -0.01 -0.03 -0.04 1.67 1.72 1pl1A1 ARG 13 HG3 0.04 0.14 -0.16 -0.04 1.67 1.65 1pl1A1 ARG 13 HD2 -0.04 -0.11 -0.08 -0.04 3.22 2.95 1pl1A1 ARG 13 HD3 -0.17 -0.05 -0.05 -0.04 3.22 2.91 1pl1A1 GLY 14 H 0.08 0.10 0.04 -0.55 8.43 8.10 1pl1A1 GLY 14 HA2 0.15 0.12 0.30 -0.51 4.01 4.07 1pl1A1 GLY 14 HA3 0.43 -0.01 0.36 -0.51 4.01 4.29 1pl1A1 ARG 15 H 0.16 0.16 0.19 -0.55 8.46 8.42 1pl1A1 ARG 15 HA -0.07 0.15 0.62 -0.75 4.34 4.29 1pl1A1 ARG 15 HB2 -0.12 0.06 0.16 -0.04 1.90 1.95 1pl1A1 ARG 15 HB3 -0.10 -0.05 0.21 -0.04 1.80 1.82 1pl1A1 ARG 15 HG2 -0.03 0.02 -0.01 -0.04 1.67 1.62 1pl1A1 ARG 15 HG3 0.05 -0.01 0.06 -0.04 1.67 1.72 1pl1A1 ARG 15 HD2 -0.03 0.10 0.09 -0.04 3.22 3.34 1pl1A1 ARG 15 HD3 -0.04 -0.08 0.07 -0.04 3.22 3.13 1pl1A1 MET 16 H -0.43 0.44 -0.04 -0.55 8.47 7.88 1pl1A1 MET 16 HA -0.21 0.09 0.74 -0.75 4.52 4.38 1pl1A1 MET 16 HB2 -0.78 -0.06 0.01 -0.04 2.15 1.28 1pl1A1 MET 16 HB3 -0.29 0.24 0.06 -0.04 2.03 2.00 1pl1A1 MET 16 HG2 0.06 0.07 -0.12 -0.04 2.63 2.60 1pl1A1 MET 16 HG3 -0.02 -0.04 -0.07 -0.04 2.56 2.39 1pl1A1 MET 16 HE3 0.06 0.01 -0.14 -0.04 2.10 1.99 1pl1A1 GLU 17 H -0.01 0.35 -0.18 -0.55 8.60 8.22 1pl1A1 GLU 17 HA 0.19 0.10 0.22 -0.75 4.29 4.05 1pl1A1 GLU 17 HB2 0.14 -0.01 0.08 -0.04 2.09 2.26 1pl1A1 GLU 17 HB3 0.18 0.02 -0.02 -0.04 1.99 2.13 1pl1A1 GLU 17 HG2 0.45 0.05 -0.04 -0.04 2.34 2.76 1pl1A1 GLU 17 HG3 0.67 -0.04 -0.10 -0.04 2.34 2.83 1pl1A1 SER 18 H 0.04 0.16 -0.28 -0.55 8.46 7.83 1pl1A1 SER 18 HA 0.13 0.10 0.36 -0.75 4.49 4.33 1pl1A1 SER 18 HB2 -0.08 -0.00 -0.00 -0.04 3.95 3.83 1pl1A1 SER 18 HB3 -0.04 0.04 0.01 -0.04 3.93 3.90 1pl1A1 THR 19 H -0.00 0.19 -0.39 -0.55 8.28 7.53 1pl1A1 THR 19 HA -0.01 0.01 0.47 -0.75 4.39 4.11 1pl1A1 THR 19 HB -0.08 0.22 0.09 -0.04 4.32 4.51 1pl1A1 THR 19 HG23 -0.13 0.00 -0.17 -0.04 1.22 0.88 1pl1A1 ARG 20 H 0.02 0.40 -0.13 -0.55 8.46 8.20 1pl1A1 ARG 20 HA -0.40 0.05 0.34 -0.75 4.34 3.58 1pl1A1 ARG 20 HB2 0.30 0.09 0.08 -0.04 1.90 2.33 1pl1A1 ARG 20 HB3 0.40 0.02 -0.10 -0.04 1.80 2.07 1pl1A1 ARG 20 HG2 0.06 -0.03 -0.07 -0.04 1.67 1.59 1pl1A1 ARG 20 HG3 0.07 0.09 -0.07 -0.04 1.67 1.72 1pl1A1 ARG 20 HD2 0.24 -0.08 -0.08 -0.04 3.22 3.26 1pl1A1 ARG 20 HD3 0.32 0.18 -0.11 -0.04 3.22 3.57 1pl1A1 TRP 21 H 0.32 0.56 -0.16 -0.55 7.97 8.15 1pl1A1 TRP 21 HA -0.81 0.06 0.37 -0.75 4.62 3.48 1pl1A1 TRP 21 HB2 -0.01 0.05 0.10 -0.04 3.23 3.34 1pl1A1 TRP 21 HB3 -0.08 -0.05 -0.11 -0.04 3.23 2.95 1pl1A1 TRP 21 HD1 0.23 0.12 -0.07 -0.04 7.22 7.45 1pl1A1 TRP 21 HE1 0.18 0.01 -0.05 -0.04 10.20 10.30 1pl1A1 TRP 21 HE3 -0.06 -0.05 -0.05 -0.04 7.59 7.39 1pl1A1 TRP 21 HZ2 -0.32 0.04 -0.05 -0.04 7.44 7.07 1pl1A1 TRP 21 HZ3 0.02 -0.01 -0.10 -0.04 7.13 7.00 1pl1A1 TRP 21 HH2 -0.32 0.04 -0.12 -0.04 7.19 6.74 1pl1A1 LEU 22 H 0.07 0.40 -0.25 -0.55 8.37 8.04 1pl1A1 LEU 22 HA -0.02 -0.00 0.29 -0.75 4.35 3.87 1pl1A1 LEU 22 HB2 0.11 0.02 0.07 -0.04 1.64 1.80 1pl1A1 LEU 22 HB3 0.01 0.05 0.08 -0.04 1.64 1.74 1pl1A1 LEU 22 HG -0.01 0.05 -0.22 -0.04 1.64 1.42 1pl1A1 LEU 22 HD13 -0.13 -0.02 -0.00 -0.04 0.93 0.73 1pl1A1 LEU 22 HD23 0.05 -0.02 -0.06 -0.04 0.89 0.82 1pl1A1 LEU 23 H -0.15 0.60 -0.07 -0.55 8.37 8.20 1pl1A1 LEU 23 HA -0.14 0.01 0.43 -0.75 4.35 3.89 1pl1A1 LEU 23 HB2 -0.42 0.07 0.08 -0.04 1.64 1.33 1pl1A1 LEU 23 HB3 -0.02 0.13 -0.08 -0.04 1.64 1.62 1pl1A1 LEU 23 HG -0.16 -0.04 -0.00 -0.04 1.64 1.40 1pl1A1 LEU 23 HD13 -0.42 -0.01 -0.15 -0.04 0.93 0.31 1pl1A1 LEU 23 HD23 -0.01 -0.00 -0.06 -0.04 0.89 0.77 1pl1A1 ALA 24 H -0.21 0.62 -0.16 -0.55 8.40 8.10 1pl1A1 ALA 24 HA -0.03 0.08 0.40 -0.75 4.34 4.03 1pl1A1 ALA 24 HB3 -0.56 0.01 0.05 -0.04 1.41 0.86 1pl1A1 ALA 25 H -0.22 0.58 -0.24 -0.55 8.40 7.98 1pl1A1 ALA 25 HA -0.10 -0.05 0.29 -0.75 4.34 3.73 1pl1A1 ALA 25 HB3 -0.03 -0.00 0.06 -0.04 1.41 1.39 1pl1A1 ALA 26 H -0.13 0.42 -0.36 -0.55 8.40 7.79 1pl1A1 ALA 26 HA -0.09 0.04 0.44 -0.75 4.34 3.98 1pl1A1 ALA 26 HB3 -0.25 -0.01 0.10 -0.04 1.41 1.21 1pl1A1 GLY 27 H -0.11 0.41 -0.62 -0.55 8.43 7.56 1pl1A1 GLY 27 HA2 -0.07 0.03 0.24 -0.51 4.01 3.69 1pl1A1 GLY 27 HA3 -0.08 0.02 0.49 -0.51 4.01 3.93 1pl1A1 VAL 28 H -0.15 0.49 -0.11 -0.55 8.24 7.92 1pl1A1 VAL 28 HA -0.11 0.07 0.56 -0.75 4.13 3.91 1pl1A1 VAL 28 HB -0.18 -0.06 0.05 -0.04 2.12 1.89 1pl1A1 VAL 28 HG13 0.00 0.01 -0.13 -0.04 0.97 0.81 1pl1A1 VAL 28 HG23 -0.98 -0.00 -0.15 -0.04 0.95 -0.21 1pl1A1 GLU 29 H -0.02 0.13 0.19 -0.55 8.60 8.35 1pl1A1 GLU 29 HA -0.09 0.10 0.61 -0.75 4.29 4.15 1pl1A1 GLU 29 HB2 -0.07 0.02 -0.01 -0.04 2.09 1.99 1pl1A1 GLU 29 HB3 -0.07 0.02 0.09 -0.04 1.99 1.98 1pl1A1 GLU 29 HG2 -0.02 -0.00 0.18 -0.04 2.34 2.46 1pl1A1 GLU 29 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.30 1pl1A1 PHE 30 H -0.43 0.23 0.22 -0.55 8.34 7.80 1pl1A1 PHE 30 HA -0.02 0.18 0.70 -0.75 4.62 4.73 1pl1A1 PHE 30 HB2 -0.02 0.08 0.02 -0.04 3.15 3.19 1pl1A1 PHE 30 HB3 -0.02 0.01 -0.20 -0.04 3.06 2.82 1pl1A1 PHE 30 HD2 -0.04 0.20 -0.28 -0.04 7.28 7.12 1pl1A1 PHE 30 HE2 -0.01 -0.01 -0.10 -0.04 7.38 7.22 1pl1A1 PHE 30 HZ 0.11 -0.03 -0.04 -0.04 7.32 7.31 1pl1A1 GLU 31 H 0.14 0.74 0.33 -0.55 8.60 9.26 1pl1A1 GLU 31 HA -0.07 0.17 0.89 -0.75 4.29 4.53 1pl1A1 GLU 31 HB2 -0.03 -0.03 0.00 -0.04 2.09 1.99 1pl1A1 GLU 31 HB3 -0.07 -0.00 0.07 -0.04 1.99 1.95 1pl1A1 GLU 31 HG2 -0.05 0.05 -0.13 -0.04 2.34 2.17 1pl1A1 GLU 31 HG3 -0.00 0.03 -0.17 -0.04 2.34 2.16 1pl1A1 GLU 32 H -0.14 0.26 0.19 -0.55 8.60 8.36 1pl1A1 GLU 32 HA -0.16 0.16 0.95 -0.75 4.29 4.49 1pl1A1 GLU 32 HB2 -0.52 -0.02 0.05 -0.04 2.09 1.56 1pl1A1 GLU 32 HB3 -0.49 0.03 -0.02 -0.04 1.99 1.47 1pl1A1 GLU 32 HG2 0.20 0.04 -0.16 -0.04 2.34 2.38 1pl1A1 GLU 32 HG3 0.13 -0.00 -0.28 -0.04 2.34 2.15 1pl1A1 LYS 33 H -0.35 0.62 0.19 -0.55 8.42 8.32 1pl1A1 LYS 33 HA -0.27 0.14 0.82 -0.75 4.32 4.26 1pl1A1 LYS 33 HB2 -0.20 0.01 -0.04 -0.04 1.87 1.60 1pl1A1 LYS 33 HB3 -0.33 -0.03 0.08 -0.04 1.79 1.48 1pl1A1 LYS 33 HG2 0.02 0.03 -0.29 -0.04 1.46 1.18 1pl1A1 LYS 33 HG3 -0.03 0.02 0.01 -0.04 1.46 1.41 1pl1A1 LYS 33 HD2 0.06 0.01 -0.06 -0.04 1.69 1.66 1pl1A1 LYS 33 HD3 0.20 -0.04 -0.10 -0.04 1.68 1.70 1pl1A1 LYS 33 HE2 0.08 -0.04 -0.08 -0.04 2.99 2.91 1pl1A1 LYS 33 HE3 0.04 0.02 -0.04 -0.04 2.99 2.96 1pl1A1 PHE 34 H -0.16 0.16 0.02 -0.55 8.34 7.81 1pl1A1 PHE 34 HA 0.09 0.34 0.61 -0.75 4.62 4.91 1pl1A1 PHE 34 HB2 0.04 -0.03 0.06 -0.04 3.15 3.18 1pl1A1 PHE 34 HB3 0.06 0.01 -0.07 -0.04 3.06 3.01 1pl1A1 PHE 34 HD2 0.05 0.06 -0.20 -0.04 7.28 7.15 1pl1A1 PHE 34 HE2 0.05 0.05 -0.10 -0.04 7.38 7.33 1pl1A1 PHE 34 HZ 0.04 0.08 -0.08 -0.04 7.32 7.32 1pl1A1 ILE 35 H 0.26 0.62 0.24 -0.55 8.25 8.82 1pl1A1 ILE 35 HA 0.10 -0.01 0.62 -0.75 4.18 4.13 1pl1A1 ILE 35 HB 0.13 -0.05 -0.20 -0.04 1.89 1.73 1pl1A1 ILE 35 HG12 0.13 0.00 -0.16 -0.04 1.49 1.42 1pl1A1 ILE 35 HG13 0.20 0.12 -0.06 -0.04 1.21 1.44 1pl1A1 ILE 35 HG23 -0.08 -0.03 -0.18 -0.04 0.93 0.61 1pl1A1 ILE 35 HD13 0.23 -0.03 -0.21 -0.04 0.88 0.83 1pl1A1 LYS 36 H 0.04 0.06 0.19 -0.55 8.42 8.15 1pl1A1 LYS 36 HA 0.03 0.20 0.81 -0.75 4.32 4.60 1pl1A1 LYS 36 HB2 0.03 -0.03 0.07 -0.04 1.87 1.90 1pl1A1 LYS 36 HB3 0.01 0.01 0.10 -0.04 1.79 1.87 1pl1A1 LYS 36 HG2 0.11 0.01 -0.46 -0.04 1.46 1.08 1pl1A1 LYS 36 HG3 0.07 0.05 -0.03 -0.04 1.46 1.51 1pl1A1 LYS 36 HD2 0.04 0.00 -0.00 -0.04 1.69 1.69 1pl1A1 LYS 36 HD3 0.02 -0.02 0.02 -0.04 1.68 1.67 1pl1A1 LYS 36 HE2 0.15 0.02 -0.07 -0.04 2.99 3.05 1pl1A1 LYS 36 HE3 0.04 0.02 -0.01 -0.04 2.99 2.99 1pl1A1 SER 37 H -0.05 0.09 0.16 -0.55 8.46 8.12 1pl1A1 SER 37 HA -0.10 0.28 0.83 -0.75 4.49 4.74 1pl1A1 SER 37 HB2 -0.05 0.03 0.10 -0.04 3.95 3.99 1pl1A1 SER 37 HB3 -0.03 0.17 -0.26 -0.04 3.93 3.77 1pl1A1 ALA 38 H -0.10 0.27 0.15 -0.55 8.40 8.17 1pl1A1 ALA 38 HA -0.13 0.27 0.62 -0.75 4.34 4.33 1pl1A1 ALA 38 HB3 -0.07 0.08 0.16 -0.04 1.41 1.54 1pl1A1 GLU 39 H -0.04 0.06 -0.19 -0.55 8.60 7.89 1pl1A1 GLU 39 HA -0.01 0.15 0.40 -0.75 4.29 4.07 1pl1A1 GLU 39 HB2 -0.01 -0.05 0.05 -0.04 2.09 2.03 1pl1A1 GLU 39 HB3 -0.00 0.07 -0.03 -0.04 1.99 1.98 1pl1A1 GLU 39 HG2 -0.01 0.06 0.01 -0.04 2.34 2.36 1pl1A1 GLU 39 HG3 -0.01 0.06 0.01 -0.04 2.34 2.36 1pl1A1 ASP 40 H -0.02 0.05 -0.21 -0.55 8.40 7.68 1pl1A1 ASP 40 HA 0.03 0.11 0.45 -0.75 4.63 4.46 1pl1A1 ASP 40 HB2 -0.00 0.02 0.20 -0.04 2.71 2.89 1pl1A1 ASP 40 HB3 0.05 0.09 -0.01 -0.04 2.70 2.79 1pl1A1 LEU 41 H -0.03 0.35 -0.18 -0.55 8.37 7.96 1pl1A1 LEU 41 HA 0.06 0.01 0.39 -0.75 4.35 4.05 1pl1A1 LEU 41 HB2 -0.07 -0.07 0.06 -0.04 1.64 1.52 1pl1A1 LEU 41 HB3 -0.04 0.21 0.18 -0.04 1.64 1.94 1pl1A1 LEU 41 HG 0.08 0.04 -0.17 -0.04 1.64 1.55 1pl1A1 LEU 41 HD13 0.17 -0.04 -0.08 -0.04 0.93 0.94 1pl1A1 LEU 41 HD23 0.14 0.04 -0.02 -0.04 0.89 1.01 1pl1A1 ASP 42 H 0.00 0.52 -0.16 -0.55 8.40 8.21 1pl1A1 ASP 42 HA 0.02 0.04 0.36 -0.75 4.63 4.30 1pl1A1 ASP 42 HB2 0.00 0.03 0.19 -0.04 2.71 2.89 1pl1A1 ASP 42 HB3 0.01 -0.04 0.03 -0.04 2.70 2.66 1pl1A1 LYS 43 H 0.02 0.38 -0.34 -0.55 8.42 7.93 1pl1A1 LYS 43 HA 0.02 0.03 0.42 -0.75 4.32 4.04 1pl1A1 LYS 43 HB2 0.03 0.01 0.11 -0.04 1.87 1.97 1pl1A1 LYS 43 HB3 0.04 0.12 0.16 -0.04 1.79 2.07 1pl1A1 LYS 43 HG2 0.07 0.01 -0.25 -0.04 1.46 1.25 1pl1A1 LYS 43 HG3 0.04 -0.02 0.02 -0.04 1.46 1.46 1pl1A1 LYS 43 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.65 1pl1A1 LYS 43 HD3 0.05 -0.01 -0.03 -0.04 1.68 1.65 1pl1A1 LYS 43 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.95 1pl1A1 LYS 43 HE3 0.07 0.01 -0.06 -0.04 2.99 2.97 1pl1A1 LEU 44 H 0.06 0.43 -0.14 -0.55 8.37 8.17 1pl1A1 LEU 44 HA 0.15 0.03 0.36 -0.75 4.35 4.14 1pl1A1 LEU 44 HB2 0.07 0.15 0.04 -0.04 1.64 1.86 1pl1A1 LEU 44 HB3 0.06 -0.06 -0.16 -0.04 1.64 1.44 1pl1A1 LEU 44 HG 0.07 0.08 0.00 -0.04 1.64 1.75 1pl1A1 LEU 44 HD13 0.10 -0.02 -0.12 -0.04 0.93 0.86 1pl1A1 LEU 44 HD23 -0.08 -0.00 -0.07 -0.04 0.89 0.70 1pl1A1 ARG 45 H 0.04 0.55 -0.22 -0.55 8.46 8.29 1pl1A1 ARG 45 HA 0.02 -0.05 0.47 -0.75 4.34 4.03 1pl1A1 ARG 45 HB2 0.02 0.08 0.16 -0.04 1.90 2.12 1pl1A1 ARG 45 HB3 0.02 -0.01 -0.03 -0.04 1.80 1.74 1pl1A1 ARG 45 HG2 0.06 -0.11 0.00 -0.04 1.67 1.58 1pl1A1 ARG 45 HG3 0.06 0.08 -0.04 -0.04 1.67 1.73 1pl1A1 ARG 45 HD2 0.04 -0.07 -0.15 -0.04 3.22 3.00 1pl1A1 ARG 45 HD3 0.04 -0.03 0.00 -0.04 3.22 3.19 1pl1A1 ASN 46 H 0.00 0.74 0.01 -0.55 8.53 8.74 1pl1A1 ASN 46 HA -0.03 0.01 0.36 -0.75 4.76 4.35 1pl1A1 ASN 46 HB2 -0.01 -0.01 0.13 -0.04 2.88 2.95 1pl1A1 ASN 46 HB3 -0.01 0.05 0.14 -0.04 2.79 2.93 1pl1A1 ASN 46 HD21 -0.03 -0.05 -0.12 -0.04 7.03 6.79 1pl1A1 ASN 46 HD22 -0.03 0.05 -0.32 -0.04 7.74 7.40 1pl1A1 ASP 47 H -0.04 0.47 -0.35 -0.55 8.40 7.93 1pl1A1 ASP 47 HA -0.15 0.07 0.50 -0.75 4.63 4.30 1pl1A1 ASP 47 HB2 -0.01 0.07 0.07 -0.04 2.71 2.80 1pl1A1 ASP 47 HB3 -0.26 -0.06 0.10 -0.04 2.70 2.43 1pl1A1 GLY 48 H -0.16 0.41 -0.44 -0.55 8.43 7.69 1pl1A1 GLY 48 HA2 -0.15 0.06 0.21 -0.51 4.01 3.62 1pl1A1 GLY 48 HA3 -0.28 0.08 0.20 -0.51 4.01 3.50 1pl1A1 TYR 49 H -0.16 0.37 -0.07 -0.55 8.29 7.89 1pl1A1 TYR 49 HA -0.06 0.14 0.41 -0.75 4.56 4.30 1pl1A1 TYR 49 HB2 -0.09 0.04 0.01 -0.04 3.06 2.98 1pl1A1 TYR 49 HB3 -0.11 -0.07 0.05 -0.04 2.98 2.81 1pl1A1 TYR 49 HD2 -0.05 -0.02 -0.07 -0.04 7.15 6.97 1pl1A1 TYR 49 HE2 -0.02 -0.04 -0.05 -0.04 6.85 6.70 1pl1A1 LEU 50 H -0.01 0.22 -0.30 -0.55 8.37 7.73 1pl1A1 LEU 50 HA 0.02 0.17 0.78 -0.75 4.35 4.57 1pl1A1 LEU 50 HB2 0.03 0.01 0.03 -0.04 1.64 1.67 1pl1A1 LEU 50 HB3 0.06 -0.07 -0.06 -0.04 1.64 1.53 1pl1A1 LEU 50 HG 0.07 0.01 -0.48 -0.04 1.64 1.19 1pl1A1 LEU 50 HD13 0.10 -0.01 -0.41 -0.04 0.93 0.57 1pl1A1 LEU 50 HD23 0.06 0.11 -0.30 -0.04 0.89 0.72 1pl1A1 MET 51 H -0.11 0.23 0.10 -0.55 8.47 8.14 1pl1A1 MET 51 HA -0.24 0.14 0.20 -0.75 4.52 3.87 1pl1A1 MET 51 HB2 -0.29 0.08 0.14 -0.04 2.15 2.04 1pl1A1 MET 51 HB3 -0.64 -0.09 0.12 -0.04 2.03 1.39 1pl1A1 MET 51 HG2 -1.73 -0.01 -0.18 -0.04 2.63 0.66 1pl1A1 MET 51 HG3 -0.47 0.04 0.08 -0.04 2.56 2.17 1pl1A1 MET 51 HE3 -0.11 -0.00 0.00 -0.04 2.10 1.95 1pl1A1 PHE 52 H -0.06 0.00 -0.22 -0.55 8.34 7.51 1pl1A1 PHE 52 HA 0.01 0.30 0.91 -0.75 4.62 5.08 1pl1A1 PHE 52 HB2 0.02 -0.06 0.03 -0.04 3.15 3.10 1pl1A1 PHE 52 HB3 0.01 0.05 0.15 -0.04 3.06 3.22 1pl1A1 PHE 52 HD2 0.01 0.01 -0.04 -0.04 7.28 7.22 1pl1A1 PHE 52 HE2 0.01 0.01 -0.04 -0.04 7.38 7.31 1pl1A1 PHE 52 HZ 0.01 0.01 -0.03 -0.04 7.32 7.26 1pl1A1 GLN 53 H 0.03 0.45 -0.35 -0.55 8.47 8.05 1pl1A1 GLN 53 HA 0.06 0.03 0.23 -0.75 4.36 3.93 1pl1A1 GLN 53 HB2 0.08 0.13 0.05 -0.04 2.15 2.38 1pl1A1 GLN 53 HB3 0.06 -0.04 0.14 -0.04 2.02 2.14 1pl1A1 GLN 53 HG2 0.06 -0.02 -0.40 -0.04 2.40 2.01 1pl1A1 GLN 53 HG3 0.04 -0.02 -0.08 -0.04 2.39 2.30 1pl1A1 GLN 53 HE21 -0.03 0.03 -0.01 -0.04 6.97 6.92 1pl1A1 GLN 53 HE22 0.00 -0.03 -0.05 -0.04 7.69 7.58 1pl1A1 GLN 54 H 0.12 -0.04 -0.33 -0.55 8.47 7.68 1pl1A1 GLN 54 HA 0.14 0.22 0.89 -0.75 4.36 4.87 1pl1A1 GLN 54 HB2 0.13 -0.14 -0.14 -0.04 2.15 1.95 1pl1A1 GLN 54 HB3 0.08 0.12 -0.01 -0.04 2.02 2.17 1pl1A1 GLN 54 HG2 0.07 0.05 -0.10 -0.04 2.40 2.39 1pl1A1 GLN 54 HG3 0.12 0.25 -0.35 -0.04 2.39 2.36 1pl1A1 GLN 54 HE21 -0.01 -0.05 -0.02 -0.04 6.97 6.85 1pl1A1 GLN 54 HE22 0.14 -0.11 -0.08 -0.04 7.69 7.61 1pl1A1 VAL 55 H 0.20 0.18 0.13 -0.55 8.24 8.20 1pl1A1 VAL 55 HA 0.18 0.29 0.42 -0.75 4.13 4.26 1pl1A1 VAL 55 HB 0.43 0.08 0.16 -0.04 2.12 2.75 1pl1A1 VAL 55 HG13 0.23 -0.00 -0.23 -0.04 0.97 0.93 1pl1A1 VAL 55 HG23 0.46 -0.02 -0.06 -0.04 0.95 1.29 1pl1A1 PRO 56 HA 0.26 0.26 0.47 -0.51 4.44 4.92 1pl1A1 PRO 56 HB2 -0.00 -0.06 -0.11 -0.04 2.28 2.07 1pl1A1 PRO 56 HB3 -0.05 0.08 -0.01 -0.04 2.02 2.00 1pl1A1 PRO 56 HG2 -0.14 0.11 -0.04 -0.04 2.03 1.91 1pl1A1 PRO 56 HG3 -0.49 -0.04 -0.19 -0.04 2.03 1.28 1pl1A1 PRO 56 HD2 0.00 0.00 0.23 -0.04 3.68 3.88 1pl1A1 PRO 56 HD3 0.04 0.07 0.30 -0.04 3.65 4.02 1pl1A1 MET 57 H 0.21 0.53 0.36 -0.55 8.47 9.02 1pl1A1 MET 57 HA 0.08 0.34 0.79 -0.75 4.52 4.98 1pl1A1 MET 57 HB2 0.09 0.03 -0.01 -0.04 2.15 2.22 1pl1A1 MET 57 HB3 0.09 -0.08 0.08 -0.04 2.03 2.08 1pl1A1 MET 57 HG2 0.04 0.09 -0.25 -0.04 2.63 2.47 1pl1A1 MET 57 HG3 0.02 0.18 -0.09 -0.04 2.56 2.63 1pl1A1 MET 57 HE3 -0.42 -0.00 -0.11 -0.04 2.10 1.53 1pl1A1 VAL 58 H 0.06 0.73 0.27 -0.55 8.24 8.75 1pl1A1 VAL 58 HA 0.11 0.30 1.09 -0.75 4.13 4.87 1pl1A1 VAL 58 HB 0.03 -0.04 0.08 -0.04 2.12 2.14 1pl1A1 VAL 58 HG13 0.03 -0.00 -0.32 -0.04 0.97 0.63 1pl1A1 VAL 58 HG23 0.01 -0.03 -0.19 -0.04 0.95 0.70 1pl1A1 GLU 59 H 0.12 0.58 0.29 -0.55 8.60 9.04 1pl1A1 GLU 59 HA 0.01 0.36 0.94 -0.75 4.29 4.85 1pl1A1 GLU 59 HB2 0.06 -0.07 0.28 -0.04 2.09 2.32 1pl1A1 GLU 59 HB3 0.01 0.00 0.04 -0.04 1.99 2.00 1pl1A1 GLU 59 HG2 -0.04 0.04 0.00 -0.04 2.34 2.31 1pl1A1 GLU 59 HG3 0.19 -0.00 0.01 -0.04 2.34 2.49 1pl1A1 ILE 60 H -0.02 0.53 0.18 -0.55 8.25 8.39 1pl1A1 ILE 60 HA 0.05 0.11 0.57 -0.75 4.18 4.16 1pl1A1 ILE 60 HB 0.08 0.04 -0.22 -0.04 1.89 1.75 1pl1A1 ILE 60 HG12 0.25 -0.00 -0.21 -0.04 1.49 1.49 1pl1A1 ILE 60 HG13 0.15 0.05 0.04 -0.04 1.21 1.40 1pl1A1 ILE 60 HG23 -0.03 0.01 -0.11 -0.04 0.93 0.76 1pl1A1 ILE 60 HD13 0.27 0.00 -0.07 -0.04 0.88 1.04 1pl1A1 ASP 61 H 0.06 0.24 0.07 -0.55 8.40 8.22 1pl1A1 ASP 61 HA 0.04 0.03 0.37 -0.75 4.63 4.32 1pl1A1 ASP 61 HB2 0.03 0.06 -0.20 -0.04 2.71 2.56 1pl1A1 ASP 61 HB3 0.06 0.02 0.20 -0.04 2.70 2.95 1pl1A1 GLY 62 H 0.01 0.04 -0.22 -0.55 8.43 7.70 1pl1A1 GLY 62 HA2 -0.00 -0.01 0.26 -0.51 4.01 3.74 1pl1A1 GLY 62 HA3 -0.00 0.10 0.44 -0.51 4.01 4.04 1pl1A1 MET 63 H -0.06 0.50 -0.38 -0.55 8.47 7.99 1pl1A1 MET 63 HA -0.04 0.12 0.73 -0.75 4.52 4.58 1pl1A1 MET 63 HB2 -0.17 0.06 0.08 -0.04 2.15 2.08 1pl1A1 MET 63 HB3 -0.11 -0.06 0.00 -0.04 2.03 1.82 1pl1A1 MET 63 HG2 -0.08 -0.01 -0.06 -0.04 2.63 2.44 1pl1A1 MET 63 HG3 -0.12 0.20 -0.04 -0.04 2.56 2.55 1pl1A1 MET 63 HE3 -0.77 0.03 -0.02 -0.04 2.10 1.30 1pl1A1 LYS 64 H -0.02 0.20 0.09 -0.55 8.42 8.14 1pl1A1 LYS 64 HA -0.01 0.14 0.77 -0.75 4.32 4.46 1pl1A1 LYS 64 HB2 0.03 -0.02 0.26 -0.04 1.87 2.10 1pl1A1 LYS 64 HB3 0.03 0.13 0.14 -0.04 1.79 2.05 1pl1A1 LYS 64 HG2 0.05 -0.01 -0.06 -0.04 1.46 1.40 1pl1A1 LYS 64 HG3 0.21 0.04 0.01 -0.04 1.46 1.68 1pl1A1 LYS 64 HD2 -0.14 -0.02 -0.04 -0.04 1.69 1.45 1pl1A1 LYS 64 HD3 -0.03 0.09 -0.27 -0.04 1.68 1.42 1pl1A1 LYS 64 HE2 0.02 0.06 -0.15 -0.04 2.99 2.88 1pl1A1 LYS 64 HE3 -0.13 0.00 -0.08 -0.04 2.99 2.74 1pl1A1 LEU 65 H -0.01 0.68 0.11 -0.55 8.37 8.60 1pl1A1 LEU 65 HA -0.02 0.07 0.57 -0.75 4.35 4.22 1pl1A1 LEU 65 HB2 -0.01 0.02 0.15 -0.04 1.64 1.75 1pl1A1 LEU 65 HB3 -0.00 -0.00 -0.07 -0.04 1.64 1.52 1pl1A1 LEU 65 HG -0.14 0.03 -0.05 -0.04 1.64 1.44 1pl1A1 LEU 65 HD13 -0.18 -0.00 -0.10 -0.04 0.93 0.61 1pl1A1 LEU 65 HD23 -0.09 0.00 -0.09 -0.04 0.89 0.67 1pl1A1 VAL 66 H 0.03 0.18 0.31 -0.55 8.24 8.21 1pl1A1 VAL 66 HA 0.06 0.30 0.85 -0.75 4.13 4.59 1pl1A1 VAL 66 HB 0.12 -0.03 0.17 -0.04 2.12 2.34 1pl1A1 VAL 66 HG13 0.05 0.03 0.06 -0.04 0.97 1.07 1pl1A1 VAL 66 HG23 0.08 -0.04 0.02 -0.04 0.95 0.97 1pl1A1 GLN 67 H 0.09 0.25 0.07 -0.55 8.47 8.34 1pl1A1 GLN 67 HA 0.05 0.04 0.39 -0.75 4.36 4.09 1pl1A1 GLN 67 HB2 0.09 0.20 0.48 -0.04 2.15 2.87 1pl1A1 GLN 67 HB3 0.04 -0.11 0.07 -0.04 2.02 1.97 1pl1A1 GLN 67 HG2 0.25 -0.04 -0.23 -0.04 2.40 2.34 1pl1A1 GLN 67 HG3 0.16 0.06 -0.03 -0.04 2.39 2.54 1pl1A1 GLN 67 HE21 -0.19 0.05 -0.01 -0.04 6.97 6.78 1pl1A1 GLN 67 HE22 -0.26 0.02 -0.03 -0.04 7.69 7.38 1pl1A1 THR 68 H -0.00 0.21 0.12 -0.55 8.28 8.06 1pl1A1 THR 68 HA -0.02 0.08 0.19 -0.75 4.39 3.89 1pl1A1 THR 68 HB -0.04 -0.04 0.14 -0.04 4.32 4.34 1pl1A1 THR 68 HG23 -0.07 0.00 -0.08 -0.04 1.22 1.03 1pl1A1 ARG 69 H -0.01 0.09 -0.21 -0.55 8.46 7.79 1pl1A1 ARG 69 HA -0.02 0.06 0.38 -0.75 4.34 4.00 1pl1A1 ARG 69 HB2 0.01 -0.00 0.02 -0.04 1.90 1.89 1pl1A1 ARG 69 HB3 0.02 0.05 -0.04 -0.04 1.80 1.78 1pl1A1 ARG 69 HG2 -0.03 0.02 -0.03 -0.04 1.67 1.59 1pl1A1 ARG 69 HG3 -0.03 -0.05 0.01 -0.04 1.67 1.57 1pl1A1 ARG 69 HD2 -0.00 0.02 -0.02 -0.04 3.22 3.17 1pl1A1 ARG 69 HD3 0.01 0.02 -0.03 -0.04 3.22 3.17 1pl1A1 ALA 70 H 0.04 0.14 -0.22 -0.55 8.40 7.81 1pl1A1 ALA 70 HA 0.07 0.04 0.56 -0.75 4.34 4.26 1pl1A1 ALA 70 HB3 0.06 0.07 0.11 -0.04 1.41 1.61 1pl1A1 ILE 71 H 0.04 0.49 -0.27 -0.55 8.25 7.96 1pl1A1 ILE 71 HA 0.07 0.05 0.28 -0.75 4.18 3.82 1pl1A1 ILE 71 HB 0.01 0.06 0.02 -0.04 1.89 1.94 1pl1A1 ILE 71 HG12 0.03 0.02 -0.14 -0.04 1.49 1.35 1pl1A1 ILE 71 HG13 0.03 0.04 -0.35 -0.04 1.21 0.89 1pl1A1 ILE 71 HG23 0.02 -0.01 -0.19 -0.04 0.93 0.71 1pl1A1 ILE 71 HD13 0.02 0.00 -0.38 -0.04 0.88 0.48 1pl1A1 LEU 72 H 0.02 0.62 -0.07 -0.55 8.37 8.38 1pl1A1 LEU 72 HA 0.03 0.03 0.32 -0.75 4.35 3.97 1pl1A1 LEU 72 HB2 -0.03 0.04 0.07 -0.04 1.64 1.68 1pl1A1 LEU 72 HB3 0.02 -0.04 -0.05 -0.04 1.64 1.52 1pl1A1 LEU 72 HG -0.03 0.12 0.01 -0.04 1.64 1.70 1pl1A1 LEU 72 HD13 -0.20 -0.03 -0.14 -0.04 0.93 0.52 1pl1A1 LEU 72 HD23 0.05 -0.02 -0.22 -0.04 0.89 0.66 1pl1A1 ASN 73 H 0.04 0.60 -0.20 -0.55 8.53 8.43 1pl1A1 ASN 73 HA -0.07 -0.03 0.36 -0.75 4.76 4.27 1pl1A1 ASN 73 HB2 0.13 0.13 0.15 -0.04 2.88 3.25 1pl1A1 ASN 73 HB3 0.24 -0.05 -0.01 -0.04 2.79 2.93 1pl1A1 ASN 73 HD21 0.11 -0.07 -0.06 -0.04 7.03 6.97 1pl1A1 ASN 73 HD22 0.12 -0.00 -0.05 -0.04 7.74 7.77 1pl1A1 TYR 74 H 0.19 0.50 -0.28 -0.55 8.29 8.14 1pl1A1 TYR 74 HA 0.04 0.02 0.37 -0.75 4.56 4.23 1pl1A1 TYR 74 HB2 0.03 0.04 0.09 -0.04 3.06 3.17 1pl1A1 TYR 74 HB3 0.02 0.09 0.14 -0.04 2.98 3.20 1pl1A1 TYR 74 HD2 0.01 -0.01 -0.09 -0.04 7.15 7.03 1pl1A1 TYR 74 HE2 -0.01 -0.01 -0.08 -0.04 6.85 6.71 1pl1A1 ILE 75 H 0.14 0.58 -0.02 -0.55 8.25 8.39 1pl1A1 ILE 75 HA 0.01 0.04 0.36 -0.75 4.18 3.84 1pl1A1 ILE 75 HB 0.07 0.02 0.09 -0.04 1.89 2.02 1pl1A1 ILE 75 HG12 0.19 0.00 -0.03 -0.04 1.49 1.62 1pl1A1 ILE 75 HG13 0.20 0.06 0.05 -0.04 1.21 1.48 1pl1A1 ILE 75 HG23 0.14 -0.01 -0.20 -0.04 0.93 0.82 1pl1A1 ILE 75 HD13 0.03 -0.03 -0.13 -0.04 0.88 0.71 1pl1A1 ALA 76 H -0.02 0.73 -0.24 -0.55 8.40 8.32 1pl1A1 ALA 76 HA -0.01 0.01 0.25 -0.75 4.34 3.84 1pl1A1 ALA 76 HB3 -0.24 -0.00 -0.09 -0.04 1.41 1.04 1pl1A1 SER 77 H 0.04 0.60 -0.16 -0.55 8.46 8.40 1pl1A1 SER 77 HA 0.08 -0.06 0.51 -0.75 4.49 4.27 1pl1A1 SER 77 HB2 -0.06 0.14 0.18 -0.04 3.95 4.17 1pl1A1 SER 77 HB3 -0.06 -0.03 -0.02 -0.04 3.93 3.79 1pl1A1 LYS 78 H -0.33 0.65 -0.14 -0.55 8.42 8.05 1pl1A1 LYS 78 HA -0.37 -0.01 0.32 -0.75 4.32 3.51 1pl1A1 LYS 78 HB2 -0.82 -0.02 0.07 -0.04 1.87 1.06 1pl1A1 LYS 78 HB3 -0.74 0.06 0.12 -0.04 1.79 1.19 1pl1A1 LYS 78 HG2 -1.49 0.00 -0.15 -0.04 1.46 -0.22 1pl1A1 LYS 78 HG3 -0.51 0.00 0.07 -0.04 1.46 0.99 1pl1A1 LYS 78 HD2 -0.32 -0.04 -0.03 -0.04 1.69 1.26 1pl1A1 LYS 78 HD3 -0.29 0.00 -0.05 -0.04 1.68 1.31 1pl1A1 LYS 78 HE2 -0.22 0.03 -0.01 -0.04 2.99 2.75 1pl1A1 LYS 78 HE3 -0.09 0.00 -0.00 -0.04 2.99 2.86 1pl1A1 TYR 79 H -0.11 0.40 -0.31 -0.55 8.29 7.73 1pl1A1 TYR 79 HA -0.04 0.20 0.74 -0.75 4.56 4.70 1pl1A1 TYR 79 HB2 -0.05 -0.01 0.06 -0.04 3.06 3.02 1pl1A1 TYR 79 HB3 -0.04 0.03 0.15 -0.04 2.98 3.08 1pl1A1 TYR 79 HD2 -0.04 0.06 -0.02 -0.04 7.15 7.11 1pl1A1 TYR 79 HE2 -0.01 -0.03 -0.04 -0.04 6.85 6.72 1pl1A1 ASN 80 H -0.03 0.41 -0.37 -0.55 8.53 7.99 1pl1A1 ASN 80 HA 0.00 0.00 0.33 -0.75 4.76 4.34 1pl1A1 ASN 80 HB2 0.01 0.15 -0.13 -0.04 2.88 2.87 1pl1A1 ASN 80 HB3 -0.01 -0.08 0.18 -0.04 2.79 2.84 1pl1A1 ASN 80 HD21 -0.02 -0.01 -0.00 -0.04 7.03 6.95 1pl1A1 ASN 80 HD22 -0.00 -0.01 -0.04 -0.04 7.74 7.65 1pl1A1 LEU 81 H 0.03 0.68 -0.08 -0.55 8.37 8.46 1pl1A1 LEU 81 HA -0.01 0.24 0.85 -0.75 4.35 4.67 1pl1A1 LEU 81 HB2 -0.01 0.07 0.02 -0.04 1.64 1.69 1pl1A1 LEU 81 HB3 -0.06 -0.30 0.13 -0.04 1.64 1.37 1pl1A1 LEU 81 HG 0.02 0.39 -0.32 -0.04 1.64 1.68 1pl1A1 LEU 81 HD13 -0.02 -0.01 -0.12 -0.04 0.93 0.74 1pl1A1 LEU 81 HD23 -0.05 0.01 -0.18 -0.04 0.89 0.63 1pl1A1 TYR 82 H 0.11 0.29 -0.20 -0.55 8.29 7.94 1pl1A1 TYR 82 HA -0.02 0.06 0.80 -0.75 4.56 4.65 1pl1A1 TYR 82 HB2 -0.02 -0.01 -0.46 -0.04 3.06 2.53 1pl1A1 TYR 82 HB3 -0.03 0.09 0.00 -0.04 2.98 3.00 1pl1A1 TYR 82 HD2 -0.01 0.02 -0.00 -0.04 7.15 7.12 1pl1A1 TYR 82 HE2 0.01 -0.00 0.00 -0.04 6.85 6.82 1pl1A1 GLY 83 H 0.06 0.14 -0.28 -0.55 8.43 7.81 1pl1A1 GLY 83 HA2 0.01 0.11 0.20 -0.51 4.01 3.82 1pl1A1 GLY 83 HA3 0.03 -0.05 0.30 -0.51 4.01 3.77 1pl1A1 LYS 84 H -0.01 -0.01 0.15 -0.55 8.42 7.99 1pl1A1 LYS 84 HA -0.02 0.37 0.96 -0.75 4.32 4.87 1pl1A1 LYS 84 HB2 -0.02 0.04 0.13 -0.04 1.87 1.98 1pl1A1 LYS 84 HB3 -0.02 0.08 -0.07 -0.04 1.79 1.74 1pl1A1 LYS 84 HG2 -0.01 -0.11 0.06 -0.04 1.46 1.36 1pl1A1 LYS 84 HG3 -0.02 -0.04 -0.08 -0.04 1.46 1.27 1pl1A1 LYS 84 HD2 -0.01 0.04 0.00 -0.04 1.69 1.67 1pl1A1 LYS 84 HD3 -0.02 0.07 -0.01 -0.04 1.68 1.68 1pl1A1 LYS 84 HE2 -0.01 -0.07 -0.01 -0.04 2.99 2.86 1pl1A1 LYS 84 HE3 -0.01 0.04 -0.00 -0.04 2.99 2.98 1pl1A1 ASP 85 H -0.04 0.08 0.15 -0.55 8.40 8.04 1pl1A1 ASP 85 HA -0.05 0.25 0.45 -0.75 4.63 4.53 1pl1A1 ASP 85 HB2 -0.03 -0.08 0.22 -0.04 2.71 2.77 1pl1A1 ASP 85 HB3 -0.03 0.31 0.03 -0.04 2.70 2.98 1pl1A1 ILE 86 H -0.05 0.26 0.17 -0.55 8.25 8.08 1pl1A1 ILE 86 HA -0.09 0.13 0.36 -0.75 4.18 3.83 1pl1A1 ILE 86 HB -0.05 0.07 0.14 -0.04 1.89 2.02 1pl1A1 ILE 86 HG12 -0.04 -0.02 -0.09 -0.04 1.49 1.30 1pl1A1 ILE 86 HG13 -0.06 0.03 0.06 -0.04 1.21 1.20 1pl1A1 ILE 86 HG23 -0.03 0.02 0.03 -0.04 0.93 0.90 1pl1A1 ILE 86 HD13 -0.03 0.02 0.00 -0.04 0.88 0.83 1pl1A1 LYS 87 H -0.03 0.10 -0.14 -0.55 8.42 7.79 1pl1A1 LYS 87 HA -0.03 0.15 0.53 -0.75 4.32 4.22 1pl1A1 LYS 87 HB2 -0.02 -0.02 0.07 -0.04 1.87 1.86 1pl1A1 LYS 87 HB3 -0.01 0.06 0.01 -0.04 1.79 1.81 1pl1A1 LYS 87 HG2 -0.02 0.04 0.00 -0.04 1.46 1.44 1pl1A1 LYS 87 HG3 -0.02 -0.02 0.03 -0.04 1.46 1.41 1pl1A1 LYS 87 HD2 -0.01 0.02 0.01 -0.04 1.69 1.67 1pl1A1 LYS 87 HD3 -0.00 0.02 0.01 -0.04 1.68 1.66 1pl1A1 LYS 87 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.96 1pl1A1 LYS 87 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1pl1A1 GLU 88 H -0.03 0.06 -0.16 -0.55 8.60 7.93 1pl1A1 GLU 88 HA -0.03 0.09 0.55 -0.75 4.29 4.15 1pl1A1 GLU 88 HB2 -0.02 -0.09 0.18 -0.04 2.09 2.12 1pl1A1 GLU 88 HB3 -0.01 0.02 0.00 -0.04 1.99 1.97 1pl1A1 GLU 88 HG2 -0.00 0.04 0.04 -0.04 2.34 2.38 1pl1A1 GLU 88 HG3 -0.01 0.01 0.05 -0.04 2.34 2.34 1pl1A1 ARG 89 H -0.07 0.52 -0.16 -0.55 8.46 8.20 1pl1A1 ARG 89 HA 0.01 0.04 0.39 -0.75 4.34 4.03 1pl1A1 ARG 89 HB2 -0.15 0.08 0.10 -0.04 1.90 1.89 1pl1A1 ARG 89 HB3 -0.26 -0.04 -0.03 -0.04 1.80 1.43 1pl1A1 ARG 89 HG2 -0.35 0.25 0.06 -0.04 1.67 1.58 1pl1A1 ARG 89 HG3 -0.20 0.03 -0.09 -0.04 1.67 1.37 1pl1A1 ARG 89 HD2 -1.03 -0.05 -0.02 -0.04 3.22 2.08 1pl1A1 ARG 89 HD3 -0.53 0.07 -0.06 -0.04 3.22 2.66 1pl1A1 ALA 90 H -0.05 0.34 -0.31 -0.55 8.40 7.83 1pl1A1 ALA 90 HA -0.02 0.04 0.51 -0.75 4.34 4.12 1pl1A1 ALA 90 HB3 -0.03 0.05 0.13 -0.04 1.41 1.52 1pl1A1 LEU 91 H -0.09 0.42 -0.07 -0.55 8.37 8.09 1pl1A1 LEU 91 HA -0.25 0.06 0.57 -0.75 4.35 3.98 1pl1A1 LEU 91 HB2 -0.19 0.04 0.16 -0.04 1.64 1.60 1pl1A1 LEU 91 HB3 -0.59 -0.01 0.00 -0.04 1.64 1.00 1pl1A1 LEU 91 HG -0.06 0.09 0.09 -0.04 1.64 1.73 1pl1A1 LEU 91 HD13 0.04 -0.01 0.03 -0.04 0.93 0.95 1pl1A1 LEU 91 HD23 0.01 0.00 0.02 -0.04 0.89 0.88 1pl1A1 ILE 92 H -0.11 0.66 -0.08 -0.55 8.25 8.17 1pl1A1 ILE 92 HA -0.11 -0.04 0.40 -0.75 4.18 3.67 1pl1A1 ILE 92 HB 0.15 0.14 0.11 -0.04 1.89 2.25 1pl1A1 ILE 92 HG12 0.05 -0.15 -0.01 -0.04 1.49 1.34 1pl1A1 ILE 92 HG13 -0.01 0.07 0.01 -0.04 1.21 1.23 1pl1A1 ILE 92 HG23 0.11 -0.02 -0.14 -0.04 0.93 0.83 1pl1A1 ILE 92 HD13 0.11 0.02 -0.27 -0.04 0.88 0.69 1pl1A1 ASP 93 H 0.05 0.74 -0.18 -0.55 8.40 8.46 1pl1A1 ASP 93 HA 0.12 -0.03 0.32 -0.75 4.63 4.28 1pl1A1 ASP 93 HB2 0.05 0.11 0.19 -0.04 2.71 3.01 1pl1A1 ASP 93 HB3 0.07 -0.04 0.00 -0.04 2.70 2.69 1pl1A1 MET 94 H -0.02 0.56 -0.20 -0.55 8.47 8.27 1pl1A1 MET 94 HA 0.09 -0.01 0.31 -0.75 4.52 4.15 1pl1A1 MET 94 HB2 0.03 0.05 0.15 -0.04 2.15 2.35 1pl1A1 MET 94 HB3 0.01 0.08 0.23 -0.04 2.03 2.32 1pl1A1 MET 94 HG2 0.20 0.00 -0.10 -0.04 2.63 2.70 1pl1A1 MET 94 HG3 0.10 0.00 0.03 -0.04 2.56 2.65 1pl1A1 MET 94 HE3 0.08 0.00 -0.00 -0.04 2.10 2.14 1pl1A1 TYR 95 H 0.07 0.65 -0.12 -0.55 8.29 8.34 1pl1A1 TYR 95 HA 0.30 0.02 0.36 -0.75 4.56 4.49 1pl1A1 TYR 95 HB2 0.17 0.07 0.16 -0.04 3.06 3.42 1pl1A1 TYR 95 HB3 0.35 -0.07 0.01 -0.04 2.98 3.22 1pl1A1 TYR 95 HD2 0.14 -0.11 -0.08 -0.04 7.15 7.06 1pl1A1 TYR 95 HE2 0.11 0.03 -0.08 -0.04 6.85 6.86 1pl1A1 ILE 96 H 0.20 0.72 -0.04 -0.55 8.25 8.57 1pl1A1 ILE 96 HA 0.13 -0.00 0.32 -0.75 4.18 3.88 1pl1A1 ILE 96 HB 0.10 -0.06 0.05 -0.04 1.89 1.94 1pl1A1 ILE 96 HG12 0.11 0.22 0.13 -0.04 1.49 1.91 1pl1A1 ILE 96 HG13 0.06 -0.00 -0.19 -0.04 1.21 1.03 1pl1A1 ILE 96 HG23 0.19 0.03 -0.02 -0.04 0.93 1.09 1pl1A1 ILE 96 HD13 0.04 -0.03 -0.12 -0.04 0.88 0.73 1pl1A1 GLU 97 H 0.13 0.61 -0.26 -0.55 8.60 8.53 1pl1A1 GLU 97 HA 0.04 0.00 0.63 -0.75 4.29 4.21 1pl1A1 GLU 97 HB2 0.09 0.17 0.13 -0.04 2.09 2.45 1pl1A1 GLU 97 HB3 0.06 -0.05 0.02 -0.04 1.99 1.98 1pl1A1 GLU 97 HG2 0.06 0.06 0.02 -0.04 2.34 2.45 1pl1A1 GLU 97 HG3 0.05 -0.02 -0.02 -0.04 2.34 2.31 1pl1A1 GLY 98 H 0.21 0.53 -0.07 -0.55 8.43 8.55 1pl1A1 GLY 98 HA2 0.21 0.03 0.53 -0.51 4.01 4.27 1pl1A1 GLY 98 HA3 0.30 0.09 0.33 -0.51 4.01 4.23 1pl1A1 ILE 99 H 0.22 0.51 -0.08 -0.55 8.25 8.34 1pl1A1 ILE 99 HA -0.03 0.01 0.43 -0.75 4.18 3.84 1pl1A1 ILE 99 HB 0.01 0.07 0.13 -0.04 1.89 2.06 1pl1A1 ILE 99 HG12 -0.36 -0.02 -0.01 -0.04 1.49 1.06 1pl1A1 ILE 99 HG13 -0.03 0.09 0.05 -0.04 1.21 1.28 1pl1A1 ILE 99 HG23 -0.09 -0.03 -0.21 -0.04 0.93 0.56 1pl1A1 ILE 99 HD13 -0.23 -0.04 -0.14 -0.04 0.88 0.43 1pl1A1 ALA 100 H -0.01 0.58 -0.20 -0.55 8.40 8.23 1pl1A1 ALA 100 HA -0.08 -0.03 0.34 -0.75 4.34 3.82 1pl1A1 ALA 100 HB3 -0.05 0.02 0.10 -0.04 1.41 1.44 1pl1A1 ASP 101 H -0.02 0.53 -0.23 -0.55 8.40 8.13 1pl1A1 ASP 101 HA -0.03 0.00 0.44 -0.75 4.63 4.29 1pl1A1 ASP 101 HB2 -0.00 0.17 0.21 -0.04 2.71 3.04 1pl1A1 ASP 101 HB3 0.04 -0.05 -0.01 -0.04 2.70 2.64 1pl1A1 LEU 102 H -0.30 0.52 -0.12 -0.55 8.37 7.93 1pl1A1 LEU 102 HA -0.25 0.03 0.48 -0.75 4.35 3.86 1pl1A1 LEU 102 HB2 -1.15 -0.00 0.09 -0.04 1.64 0.53 1pl1A1 LEU 102 HB3 -0.36 0.10 0.16 -0.04 1.64 1.49 1pl1A1 LEU 102 HG -0.15 0.00 -0.18 -0.04 1.64 1.27 1pl1A1 LEU 102 HD13 -0.13 -0.01 0.05 -0.04 0.93 0.79 1pl1A1 LEU 102 HD23 -0.17 -0.01 -0.03 -0.04 0.89 0.64 1pl1A1 GLY 103 H -0.11 0.69 -0.03 -0.55 8.43 8.43 1pl1A1 GLY 103 HA2 -0.02 -0.01 0.37 -0.51 4.01 3.85 1pl1A1 GLY 103 HA3 -0.04 0.06 0.30 -0.51 4.01 3.82 1pl1A1 GLU 104 H -0.07 0.57 -0.31 -0.55 8.60 8.25 1pl1A1 GLU 104 HA -0.05 -0.03 0.37 -0.75 4.29 3.83 1pl1A1 GLU 104 HB2 -0.05 0.05 0.12 -0.04 2.09 2.18 1pl1A1 GLU 104 HB3 -0.04 0.15 0.15 -0.04 1.99 2.20 1pl1A1 GLU 104 HG2 -0.04 -0.01 -0.03 -0.04 2.34 2.23 1pl1A1 GLU 104 HG3 -0.04 -0.01 -0.12 -0.04 2.34 2.12 1pl1A1 MET 105 H -0.05 0.43 -0.15 -0.55 8.47 8.15 1pl1A1 MET 105 HA -0.03 0.00 0.40 -0.75 4.52 4.14 1pl1A1 MET 105 HB2 -0.05 0.16 0.19 -0.04 2.15 2.41 1pl1A1 MET 105 HB3 -0.02 -0.05 0.01 -0.04 2.03 1.93 1pl1A1 MET 105 HG2 -0.01 -0.05 0.04 -0.04 2.63 2.58 1pl1A1 MET 105 HG3 -0.03 0.20 0.14 -0.04 2.56 2.84 1pl1A1 MET 105 HE3 0.08 0.00 -0.08 -0.04 2.10 2.06 1pl1A1 ILE 106 H -0.04 0.44 -0.22 -0.55 8.25 7.88 1pl1A1 ILE 106 HA -0.02 0.02 0.40 -0.75 4.18 3.83 1pl1A1 ILE 106 HB -0.02 0.06 0.13 -0.04 1.89 2.01 1pl1A1 ILE 106 HG12 -0.01 -0.02 -0.02 -0.04 1.49 1.39 1pl1A1 ILE 106 HG13 -0.04 0.04 0.02 -0.04 1.21 1.20 1pl1A1 ILE 106 HG23 -0.01 -0.01 -0.12 -0.04 0.93 0.75 1pl1A1 ILE 106 HD13 -0.00 -0.02 -0.11 -0.04 0.88 0.70 1pl1A1 LEU 107 H -0.05 0.70 0.03 -0.55 8.37 8.49 1pl1A1 LEU 107 HA -0.07 -0.04 0.43 -0.75 4.35 3.92 1pl1A1 LEU 107 HB2 -0.06 0.01 0.11 -0.04 1.64 1.65 1pl1A1 LEU 107 HB3 -0.05 0.14 0.18 -0.04 1.64 1.87 1pl1A1 LEU 107 HG -0.03 0.02 -0.19 -0.04 1.64 1.40 1pl1A1 LEU 107 HD13 -0.01 -0.02 0.00 -0.04 0.93 0.86 1pl1A1 LEU 107 HD23 -0.03 -0.02 -0.08 -0.04 0.89 0.72 1pl1A1 LEU 108 H -0.03 0.46 -0.41 -0.55 8.37 7.84 1pl1A1 LEU 108 HA -0.03 0.04 0.25 -0.75 4.35 3.86 1pl1A1 LEU 108 HB2 -0.03 0.11 0.05 -0.04 1.64 1.72 1pl1A1 LEU 108 HB3 -0.04 -0.08 0.08 -0.04 1.64 1.56 1pl1A1 LEU 108 HG -0.05 0.14 0.02 -0.04 1.64 1.71 1pl1A1 LEU 108 HD13 -0.05 -0.02 -0.04 -0.04 0.93 0.78 1pl1A1 LEU 108 HD23 -0.08 -0.02 -0.11 -0.04 0.89 0.64 1pl1A1 LEU 109 H -0.02 0.38 -0.26 -0.55 8.37 7.93 1pl1A1 LEU 109 HA -0.00 -0.03 0.37 -0.75 4.35 3.94 1pl1A1 LEU 109 HB2 -0.01 0.11 0.19 -0.04 1.64 1.89 1pl1A1 LEU 109 HB3 -0.00 0.05 0.10 -0.04 1.64 1.75 1pl1A1 LEU 109 HG 0.01 -0.05 -0.07 -0.04 1.64 1.48 1pl1A1 LEU 109 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.87 1pl1A1 LEU 109 HD23 0.00 -0.01 0.02 -0.04 0.89 0.85 1pl1A1 PRO 110 HA 0.03 0.03 0.42 -0.51 4.44 4.41 1pl1A1 PRO 110 HB2 0.06 -0.02 -0.09 -0.04 2.28 2.19 1pl1A1 PRO 110 HB3 0.04 -0.03 0.08 -0.04 2.02 2.06 1pl1A1 PRO 110 HG2 0.04 0.03 0.04 -0.04 2.03 2.09 1pl1A1 PRO 110 HG3 0.02 0.00 0.06 -0.04 2.03 2.07 1pl1A1 PRO 110 HD2 0.01 0.28 -0.18 -0.04 3.68 3.75 1pl1A1 PRO 110 HD3 0.00 0.16 0.07 -0.04 3.65 3.84 1pl1A1 VAL 111 H 0.02 0.44 -0.50 -0.55 8.24 7.65 1pl1A1 VAL 111 HA 0.07 0.13 0.71 -0.75 4.13 4.28 1pl1A1 VAL 111 HB -0.01 0.12 0.10 -0.04 2.12 2.28 1pl1A1 VAL 111 HG13 -0.03 -0.02 0.06 -0.04 0.97 0.95 1pl1A1 VAL 111 HG23 0.11 -0.03 -0.09 -0.04 0.95 0.91 1pl1A1 PRO 113 HA 0.02 0.05 0.21 -0.51 4.44 4.21 1pl1A1 PRO 113 HB2 0.01 -0.17 0.07 -0.04 2.28 2.14 1pl1A1 PRO 113 HB3 0.01 0.00 0.09 -0.04 2.02 2.08 1pl1A1 PRO 113 HG2 0.01 -0.02 0.05 -0.04 2.03 2.02 1pl1A1 PRO 113 HG3 0.01 0.04 0.14 -0.04 2.03 2.19 1pl1A1 PRO 113 HD2 0.01 -0.05 -0.09 -0.04 3.68 3.50 1pl1A1 PRO 113 HD3 0.01 0.13 -0.56 -0.04 3.65 3.19 1pl1A1 PRO 114 HA 0.01 0.10 0.45 -0.51 4.44 4.50 1pl1A1 PRO 114 HB2 0.01 -0.01 0.08 -0.04 2.28 2.32 1pl1A1 PRO 114 HB3 0.01 0.05 0.10 -0.04 2.02 2.15 1pl1A1 PRO 114 HG2 0.01 0.04 0.10 -0.04 2.03 2.14 1pl1A1 PRO 114 HG3 0.02 0.09 0.10 -0.04 2.03 2.19 1pl1A1 PRO 114 HD2 0.02 0.09 0.18 -0.04 3.68 3.93 1pl1A1 PRO 114 HD3 0.02 0.23 0.08 -0.04 3.65 3.94 1pl1A1 GLU 115 H 0.01 0.13 -0.23 -0.55 8.60 7.96 1pl1A1 GLU 115 HA 0.01 0.11 0.42 -0.75 4.29 4.07 1pl1A1 GLU 115 HB2 0.01 0.04 0.01 -0.04 2.09 2.11 1pl1A1 GLU 115 HB3 0.01 0.02 0.10 -0.04 1.99 2.08 1pl1A1 GLU 115 HG2 0.01 0.04 0.02 -0.04 2.34 2.36 1pl1A1 GLU 115 HG3 0.01 -0.02 0.04 -0.04 2.34 2.33 1pl1A1 GLU 116 H 0.01 0.55 -0.29 -0.55 8.60 8.33 1pl1A1 GLU 116 HA 0.00 0.14 0.90 -0.75 4.29 4.58 1pl1A1 GLU 116 HB2 0.01 0.20 0.10 -0.04 2.09 2.35 1pl1A1 GLU 116 HB3 0.00 -0.04 0.09 -0.04 1.99 2.00 1pl1A1 GLU 116 HG2 0.00 -0.00 -0.00 -0.04 2.34 2.30 1pl1A1 GLU 116 HG3 0.01 -0.10 -0.14 -0.04 2.34 2.06 1pl1A1 LYS 117 H 0.01 0.38 -0.04 -0.55 8.42 8.21 1pl1A1 LYS 117 HA 0.01 0.09 0.25 -0.75 4.32 3.92 1pl1A1 LYS 117 HB2 0.01 0.11 0.11 -0.04 1.87 2.07 1pl1A1 LYS 117 HB3 0.01 0.01 0.15 -0.04 1.79 1.92 1pl1A1 LYS 117 HG2 0.01 -0.05 0.03 -0.04 1.46 1.40 1pl1A1 LYS 117 HG3 0.01 0.11 -0.02 -0.04 1.46 1.52 1pl1A1 LYS 117 HD2 0.01 0.01 -0.04 -0.04 1.69 1.63 1pl1A1 LYS 117 HD3 0.01 -0.05 -0.28 -0.04 1.68 1.32 1pl1A1 LYS 117 HE2 0.01 -0.10 -0.07 -0.04 2.99 2.79 1pl1A1 LYS 117 HE3 0.01 0.04 -0.07 -0.04 2.99 2.93 1pl1A1 ASP 118 H 0.01 0.21 -0.05 -0.55 8.40 8.02 1pl1A1 ASP 118 HA 0.01 0.09 0.48 -0.75 4.63 4.45 1pl1A1 ASP 118 HB2 0.01 0.01 0.06 -0.04 2.71 2.75 1pl1A1 ASP 118 HB3 0.01 0.02 0.00 -0.04 2.70 2.68 1pl1A1 ALA 119 H 0.00 0.18 -0.29 -0.55 8.40 7.75 1pl1A1 ALA 119 HA 0.00 0.05 0.43 -0.75 4.34 4.06 1pl1A1 ALA 119 HB3 0.00 0.04 0.08 -0.04 1.41 1.50 1pl1A1 LYS 120 H 0.00 0.43 -0.14 -0.55 8.42 8.16 1pl1A1 LYS 120 HA 0.00 0.01 0.45 -0.75 4.32 4.03 1pl1A1 LYS 120 HB2 0.00 0.05 0.08 -0.04 1.87 1.96 1pl1A1 LYS 120 HB3 0.00 0.12 0.12 -0.04 1.79 2.00 1pl1A1 LYS 120 HG2 -0.00 0.06 -0.04 -0.04 1.46 1.44 1pl1A1 LYS 120 HG3 -0.00 -0.03 -0.18 -0.04 1.46 1.21 1pl1A1 LYS 120 HD2 0.00 -0.09 0.09 -0.04 1.69 1.65 1pl1A1 LYS 120 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 1pl1A1 LYS 120 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 1pl1A1 LYS 120 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.90 1pl1A1 LEU 121 H 0.00 0.62 -0.06 -0.55 8.37 8.39 1pl1A1 LEU 121 HA -0.00 0.02 0.48 -0.75 4.35 4.09 1pl1A1 LEU 121 HB2 0.00 0.03 0.13 -0.04 1.64 1.77 1pl1A1 LEU 121 HB3 0.00 0.09 0.19 -0.04 1.64 1.89 1pl1A1 LEU 121 HG 0.00 -0.04 -0.24 -0.04 1.64 1.32 1pl1A1 LEU 121 HD13 0.00 -0.01 0.05 -0.04 0.93 0.93 1pl1A1 LEU 121 HD23 0.01 0.01 0.01 -0.04 0.89 0.88 1pl1A1 ALA 122 H 0.00 0.48 -0.19 -0.55 8.40 8.15 1pl1A1 ALA 122 HA 0.00 0.00 0.41 -0.75 4.34 4.01 1pl1A1 ALA 122 HB3 0.00 0.03 0.13 -0.04 1.41 1.53 1pl1A1 LEU 123 H 0.00 0.55 -0.15 -0.55 8.37 8.23 1pl1A1 LEU 123 HA 0.00 -0.01 0.43 -0.75 4.35 4.02 1pl1A1 LEU 123 HB2 0.00 0.05 0.14 -0.04 1.64 1.79 1pl1A1 LEU 123 HB3 0.00 0.16 0.18 -0.04 1.64 1.94 1pl1A1 LEU 123 HG 0.01 -0.04 -0.14 -0.04 1.64 1.43 1pl1A1 LEU 123 HD13 0.00 -0.02 0.03 -0.04 0.93 0.91 1pl1A1 LEU 123 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.84 1pl1A1 ILE 124 H 0.00 0.64 -0.07 -0.55 8.25 8.26 1pl1A1 ILE 124 HA 0.01 -0.03 0.47 -0.75 4.18 3.88 1pl1A1 ILE 124 HB -0.01 0.15 0.21 -0.04 1.89 2.20 1pl1A1 ILE 124 HG12 -0.01 -0.09 0.02 -0.04 1.49 1.37 1pl1A1 ILE 124 HG13 -0.00 0.20 0.07 -0.04 1.21 1.44 1pl1A1 ILE 124 HG23 -0.03 -0.02 -0.10 -0.04 0.93 0.73 1pl1A1 ILE 124 HD13 -0.01 -0.00 -0.17 -0.04 0.88 0.66 1pl1A1 LYS 125 H -0.01 0.67 -0.11 -0.55 8.42 8.42 1pl1A1 LYS 125 HA -0.05 -0.02 0.43 -0.75 4.32 3.92 1pl1A1 LYS 125 HB2 -0.01 0.14 0.18 -0.04 1.87 2.14 1pl1A1 LYS 125 HB3 -0.01 -0.06 0.04 -0.04 1.79 1.72 1pl1A1 LYS 125 HG2 -0.02 -0.06 0.02 -0.04 1.46 1.36 1pl1A1 LYS 125 HG3 -0.01 0.20 0.05 -0.04 1.46 1.66 1pl1A1 LYS 125 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 1pl1A1 LYS 125 HD3 0.00 -0.06 -0.01 -0.04 1.68 1.57 1pl1A1 LYS 125 HE2 0.01 0.01 -0.09 -0.04 2.99 2.88 1pl1A1 LYS 125 HE3 0.00 0.00 -0.06 -0.04 2.99 2.90 1pl1A1 GLU 126 H -0.00 0.55 -0.11 -0.55 8.60 8.50 1pl1A1 GLU 126 HA 0.00 0.01 0.47 -0.75 4.29 4.02 1pl1A1 GLU 126 HB2 -0.00 0.07 0.14 -0.04 2.09 2.26 1pl1A1 GLU 126 HB3 -0.00 0.11 0.14 -0.04 1.99 2.20 1pl1A1 GLU 126 HG2 0.00 -0.03 0.07 -0.04 2.34 2.34 1pl1A1 GLU 126 HG3 -0.00 -0.01 0.01 -0.04 2.34 2.30 1pl1A1 LYS 127 H 0.01 0.61 -0.12 -0.55 8.42 8.36 1pl1A1 LYS 127 HA -0.02 0.01 0.44 -0.75 4.32 3.99 1pl1A1 LYS 127 HB2 0.09 0.16 0.22 -0.04 1.87 2.30 1pl1A1 LYS 127 HB3 0.25 -0.10 0.05 -0.04 1.79 1.95 1pl1A1 LYS 127 HG2 0.01 -0.06 0.03 -0.04 1.46 1.40 1pl1A1 LYS 127 HG3 0.02 0.12 0.05 -0.04 1.46 1.62 1pl1A1 LYS 127 HD2 0.08 0.03 -0.05 -0.04 1.69 1.70 1pl1A1 LYS 127 HD3 0.18 -0.05 -0.01 -0.04 1.68 1.76 1pl1A1 LYS 127 HE2 0.02 0.01 -0.04 -0.04 2.99 2.95 1pl1A1 LYS 127 HE3 0.04 -0.01 -0.04 -0.04 2.99 2.95 1pl1A1 ILE 128 H -0.04 0.64 -0.07 -0.55 8.25 8.23 1pl1A1 ILE 128 HA -0.17 -0.11 0.52 -0.75 4.18 3.67 1pl1A1 ILE 128 HB -0.22 0.16 0.21 -0.04 1.89 2.01 1pl1A1 ILE 128 HG12 -0.31 -0.09 0.03 -0.04 1.49 1.07 1pl1A1 ILE 128 HG13 -0.11 0.17 0.09 -0.04 1.21 1.32 1pl1A1 ILE 128 HG23 -1.14 -0.01 -0.14 -0.04 0.93 -0.40 1pl1A1 ILE 128 HD13 -0.16 -0.01 -0.06 -0.04 0.88 0.61 1pl1A1 LYS 129 H -0.06 0.59 -0.05 -0.55 8.42 8.35 1pl1A1 LYS 129 HA 0.17 0.05 0.46 -0.75 4.32 4.25 1pl1A1 LYS 129 HB2 0.03 0.11 0.17 -0.04 1.87 2.14 1pl1A1 LYS 129 HB3 0.11 -0.03 -0.04 -0.04 1.79 1.78 1pl1A1 LYS 129 HG2 0.04 -0.04 0.07 -0.04 1.46 1.49 1pl1A1 LYS 129 HG3 0.06 -0.03 0.02 -0.04 1.46 1.46 1pl1A1 LYS 129 HD2 0.46 0.04 0.08 -0.04 1.69 2.23 1pl1A1 LYS 129 HD3 0.17 -0.01 0.04 -0.04 1.68 1.85 1pl1A1 LYS 129 HE2 0.07 -0.02 -0.01 -0.04 2.99 2.99 1pl1A1 LYS 129 HE3 0.15 0.02 0.02 -0.04 2.99 3.13 1pl1A1 ASN 130 H -0.00 0.46 -0.14 -0.55 8.53 8.30 1pl1A1 ASN 130 HA 0.06 0.20 0.91 -0.75 4.76 5.18 1pl1A1 ASN 130 HB2 -0.02 0.12 0.09 -0.04 2.88 3.03 1pl1A1 ASN 130 HB3 -0.01 -0.06 0.06 -0.04 2.79 2.74 1pl1A1 ASN 130 HD21 0.01 -0.05 0.00 -0.04 7.03 6.95 1pl1A1 ASN 130 HD22 -0.00 -0.00 0.02 -0.04 7.74 7.72 1pl1A1 ARG 131 H -0.08 0.39 -0.00 -0.55 8.46 8.22 1pl1A1 ARG 131 HA -0.17 0.20 0.98 -0.75 4.34 4.59 1pl1A1 ARG 131 HB2 -0.22 -0.03 0.00 -0.04 1.90 1.62 1pl1A1 ARG 131 HB3 -0.42 0.10 0.27 -0.04 1.80 1.71 1pl1A1 ARG 131 HG2 -1.14 -0.03 -0.15 -0.04 1.67 0.31 1pl1A1 ARG 131 HG3 -0.37 -0.01 0.02 -0.04 1.67 1.27 1pl1A1 ARG 131 HD2 -0.41 -0.01 0.01 -0.04 3.22 2.76 1pl1A1 ARG 131 HD3 -0.39 -0.03 -0.02 -0.04 3.22 2.74 1pl1A1 TYR 132 H -0.07 0.55 0.29 -0.55 8.29 8.51 1pl1A1 TYR 132 HA -0.06 0.06 0.28 -0.75 4.56 4.09 1pl1A1 TYR 132 HB2 -0.02 0.03 0.15 -0.04 3.06 3.18 1pl1A1 TYR 132 HB3 0.23 -0.03 -0.03 -0.04 2.98 3.12 1pl1A1 TYR 132 HD2 0.02 -0.01 -0.13 -0.04 7.15 6.99 1pl1A1 TYR 132 HE2 0.01 -0.01 -0.00 -0.04 6.85 6.80 1pl1A1 PHE 133 H 0.07 0.59 0.23 -0.55 8.34 8.67 1pl1A1 PHE 133 HA -0.17 -0.05 0.51 -0.75 4.62 4.15 1pl1A1 PHE 133 HB2 -0.80 0.32 0.14 -0.04 3.15 2.77 1pl1A1 PHE 133 HB3 -2.14 -0.06 -0.01 -0.04 3.06 0.81 1pl1A1 PHE 133 HD2 -0.20 0.02 -0.15 -0.04 7.28 6.92 1pl1A1 PHE 133 HE2 -0.05 -0.04 -0.20 -0.04 7.38 7.05 1pl1A1 PHE 133 HZ -0.07 0.00 -0.08 -0.04 7.32 7.13 1pl1A1 PRO 134 HA 0.22 0.01 0.47 -0.51 4.44 4.64 1pl1A1 PRO 134 HB2 0.01 0.11 -0.14 -0.04 2.28 2.22 1pl1A1 PRO 134 HB3 0.11 -0.01 -0.00 -0.04 2.02 2.09 1pl1A1 PRO 134 HG2 0.09 0.13 -0.37 -0.04 2.03 1.84 1pl1A1 PRO 134 HG3 0.34 0.09 -0.03 -0.04 2.03 2.39 1pl1A1 PRO 134 HD2 0.00 -0.07 -0.79 -0.04 3.68 2.78 1pl1A1 PRO 134 HD3 0.03 0.23 -0.12 -0.04 3.65 3.75 1pl1A1 ALA 135 H -0.11 0.43 -0.30 -0.55 8.40 7.87 1pl1A1 ALA 135 HA -0.17 0.02 0.41 -0.75 4.34 3.84 1pl1A1 ALA 135 HB3 -0.40 0.04 0.14 -0.04 1.41 1.15 1pl1A1 PHE 136 H -0.13 0.51 -0.09 -0.55 8.34 8.08 1pl1A1 PHE 136 HA -0.19 0.03 0.44 -0.75 4.62 4.14 1pl1A1 PHE 136 HB2 -0.13 0.09 0.12 -0.04 3.15 3.19 1pl1A1 PHE 136 HB3 -0.14 -0.06 0.04 -0.04 3.06 2.86 1pl1A1 PHE 136 HD2 -0.11 0.03 -0.03 -0.04 7.28 7.13 1pl1A1 PHE 136 HE2 0.02 -0.06 -0.04 -0.04 7.38 7.26 1pl1A1 PHE 136 HZ 0.09 0.09 0.08 -0.04 7.32 7.54 1pl1A1 GLU 137 H 0.01 0.71 -0.03 -0.55 8.60 8.74 1pl1A1 GLU 137 HA 0.02 -0.07 0.43 -0.75 4.29 3.92 1pl1A1 GLU 137 HB2 0.18 0.05 0.11 -0.04 2.09 2.39 1pl1A1 GLU 137 HB3 0.16 0.15 0.11 -0.04 1.99 2.37 1pl1A1 GLU 137 HG2 0.19 0.10 0.00 -0.04 2.34 2.60 1pl1A1 GLU 137 HG3 0.07 -0.01 -0.05 -0.04 2.34 2.30 1pl1A1 LYS 138 H -0.03 0.54 -0.32 -0.55 8.42 8.06 1pl1A1 LYS 138 HA -0.03 0.01 0.36 -0.75 4.32 3.91 1pl1A1 LYS 138 HB2 -0.03 0.09 0.12 -0.04 1.87 2.01 1pl1A1 LYS 138 HB3 -0.08 0.17 0.17 -0.04 1.79 2.00 1pl1A1 LYS 138 HG2 -0.05 -0.04 -0.16 -0.04 1.46 1.17 1pl1A1 LYS 138 HG3 -0.03 -0.03 0.03 -0.04 1.46 1.39 1pl1A1 LYS 138 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.61 1pl1A1 LYS 138 HD3 -0.06 0.01 0.00 -0.04 1.68 1.60 1pl1A1 LYS 138 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.88 1pl1A1 LYS 138 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1pl1A1 VAL 139 H -0.11 0.40 -0.14 -0.55 8.24 7.83 1pl1A1 VAL 139 HA -0.11 0.02 0.47 -0.75 4.13 3.75 1pl1A1 VAL 139 HB -0.12 0.10 0.17 -0.04 2.12 2.24 1pl1A1 VAL 139 HG13 0.02 -0.04 -0.06 -0.04 0.97 0.86 1pl1A1 VAL 139 HG23 -0.36 0.05 0.07 -0.04 0.95 0.67 1pl1A1 LEU 140 H -0.09 0.54 -0.15 -0.55 8.37 8.12 1pl1A1 LEU 140 HA -0.23 0.03 0.30 -0.75 4.35 3.69 1pl1A1 LEU 140 HB2 -0.04 0.06 0.08 -0.04 1.64 1.70 1pl1A1 LEU 140 HB3 -0.02 0.01 -0.04 -0.04 1.64 1.54 1pl1A1 LEU 140 HG -0.00 0.06 -0.01 -0.04 1.64 1.65 1pl1A1 LEU 140 HD13 -0.03 -0.01 -0.25 -0.04 0.93 0.60 1pl1A1 LEU 140 HD23 0.08 0.00 -0.18 -0.04 0.89 0.75 1pl1A1 LYS 141 H -0.10 0.50 -0.25 -0.55 8.42 8.02 1pl1A1 LYS 141 HA -0.05 0.04 0.53 -0.75 4.32 4.08 1pl1A1 LYS 141 HB2 -0.03 -0.02 0.09 -0.04 1.87 1.87 1pl1A1 LYS 141 HB3 -0.04 0.08 0.10 -0.04 1.79 1.88 1pl1A1 LYS 141 HG2 -0.02 0.01 -0.05 -0.04 1.46 1.36 1pl1A1 LYS 141 HG3 -0.02 -0.03 0.07 -0.04 1.46 1.44 1pl1A1 LYS 141 HD2 -0.01 -0.04 0.00 -0.04 1.69 1.60 1pl1A1 LYS 141 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 1pl1A1 LYS 141 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1pl1A1 LYS 141 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1pl1A1 SER 142 H -0.19 0.38 -0.34 -0.55 8.46 7.76 1pl1A1 SER 142 HA -0.04 0.01 0.28 -0.75 4.49 3.98 1pl1A1 SER 142 HB2 -0.02 -0.10 0.10 -0.04 3.95 3.89 1pl1A1 SER 142 HB3 -0.07 0.13 0.18 -0.04 3.93 4.13 1pl1A1 HIS 143 H -0.50 0.24 -0.12 -0.55 8.41 7.49 1pl1A1 HIS 143 HA 0.02 0.21 0.93 -0.75 4.63 5.04 1pl1A1 HIS 143 HB2 0.04 -0.06 0.07 -0.04 3.26 3.27 1pl1A1 HIS 143 HB3 0.04 -0.02 0.01 -0.04 3.20 3.18 1pl1A1 HIS 143 HD2 0.09 -0.09 0.04 -0.04 6.97 6.96 1pl1A1 HIS 143 HE1 0.04 0.06 -0.18 -0.04 7.75 7.63 1pl1A1 GLY 144 H -0.04 0.35 -0.11 -0.55 8.43 8.08 1pl1A1 GLY 144 HA2 0.05 0.09 0.35 -0.51 4.01 3.98 1pl1A1 GLY 144 HA3 0.06 0.01 0.36 -0.51 4.01 3.93 1pl1A1 GLN 145 H 0.68 0.01 -0.32 -0.55 8.47 8.30 1pl1A1 GLN 145 HA 0.04 0.16 0.52 -0.75 4.36 4.33 1pl1A1 GLN 145 HB2 -0.28 0.04 -0.03 -0.04 2.15 1.83 1pl1A1 GLN 145 HB3 -0.04 -0.19 0.09 -0.04 2.02 1.84 1pl1A1 GLN 145 HG2 0.02 0.03 -0.04 -0.04 2.40 2.37 1pl1A1 GLN 145 HG3 0.06 0.29 -0.15 -0.04 2.39 2.55 1pl1A1 GLN 145 HE21 -0.01 -0.04 -0.03 -0.04 6.97 6.85 1pl1A1 GLN 145 HE22 0.01 0.05 -0.01 -0.04 7.69 7.70 1pl1A1 ASP 146 H -0.07 0.12 0.11 -0.55 8.40 8.01 1pl1A1 ASP 146 HA -0.17 0.16 0.32 -0.75 4.63 4.20 1pl1A1 ASP 146 HB2 -0.37 -0.03 0.04 -0.04 2.71 2.31 1pl1A1 ASP 146 HB3 -0.70 0.01 -0.02 -0.04 2.70 1.95 1pl1A1 TYR 147 H -0.03 0.05 -0.26 -0.55 8.29 7.50 1pl1A1 TYR 147 HA 0.03 0.19 0.77 -0.75 4.56 4.79 1pl1A1 TYR 147 HB2 -0.03 -0.11 -0.25 -0.04 3.06 2.63 1pl1A1 TYR 147 HB3 0.01 0.01 -0.16 -0.04 2.98 2.79 1pl1A1 TYR 147 HD2 -0.01 -0.04 -0.23 -0.04 7.15 6.84 1pl1A1 TYR 147 HE2 0.00 0.07 -0.08 -0.04 6.85 6.80 1pl1A1 LEU 148 H 0.20 0.08 0.06 -0.55 8.37 8.17 1pl1A1 LEU 148 HA 0.31 0.16 0.17 -0.75 4.35 4.24 1pl1A1 LEU 148 HB2 0.21 -0.14 0.04 -0.04 1.64 1.71 1pl1A1 LEU 148 HB3 0.38 0.03 -0.09 -0.04 1.64 1.91 1pl1A1 LEU 148 HG 0.08 0.02 -0.04 -0.04 1.64 1.67 1pl1A1 LEU 148 HD13 0.03 -0.03 -0.23 -0.04 0.93 0.66 1pl1A1 LEU 148 HD23 0.04 0.02 -0.05 -0.04 0.89 0.86 1pl1A1 VAL 149 H 0.15 0.13 -0.17 -0.55 8.24 7.80 1pl1A1 VAL 149 HA 0.12 0.22 0.91 -0.75 4.13 4.63 1pl1A1 VAL 149 HB 0.08 -0.04 0.01 -0.04 2.12 2.12 1pl1A1 VAL 149 HG13 0.02 0.02 -0.10 -0.04 0.97 0.86 1pl1A1 VAL 149 HG23 0.15 -0.00 -0.25 -0.04 0.95 0.81 1pl1A1 GLY 150 H 0.01 0.22 0.10 -0.55 8.43 8.21 1pl1A1 GLY 150 HA2 -0.01 0.06 0.30 -0.51 4.01 3.85 1pl1A1 GLY 150 HA3 -0.01 0.03 0.15 -0.51 4.01 3.67 1pl1A1 ASN 151 H -0.06 0.06 -0.51 -0.55 8.53 7.47 1pl1A1 ASN 151 HA 0.07 -0.07 0.18 -0.75 4.76 4.19 1pl1A1 ASN 151 HB2 -0.02 -0.05 -0.14 -0.04 2.88 2.63 1pl1A1 ASN 151 HB3 0.01 0.15 0.08 -0.04 2.79 2.99 1pl1A1 ASN 151 HD21 0.04 0.00 0.05 -0.04 7.03 7.08 1pl1A1 ASN 151 HD22 0.02 0.03 0.04 -0.04 7.74 7.79 1pl1A1 LYS 152 H -0.01 0.35 -0.25 -0.55 8.42 7.95 1pl1A1 LYS 152 HA -0.39 0.10 0.72 -0.75 4.32 4.00 1pl1A1 LYS 152 HB2 -0.08 0.13 -0.26 -0.04 1.87 1.62 1pl1A1 LYS 152 HB3 -0.09 -0.07 -0.12 -0.04 1.79 1.46 1pl1A1 LYS 152 HG2 -0.16 0.22 -0.10 -0.04 1.46 1.38 1pl1A1 LYS 152 HG3 -0.16 -0.04 0.09 -0.04 1.46 1.31 1pl1A1 LYS 152 HD2 -0.06 -0.02 -0.01 -0.04 1.69 1.56 1pl1A1 LYS 152 HD3 -0.05 -0.10 -0.06 -0.04 1.68 1.43 1pl1A1 LYS 152 HE2 -0.07 0.00 0.04 -0.04 2.99 2.93 1pl1A1 LYS 152 HE3 -0.04 -0.05 0.02 -0.04 2.99 2.88 1pl1A1 LEU 153 H -0.79 0.18 0.11 -0.55 8.37 7.32 1pl1A1 LEU 153 HA -0.36 -0.10 0.46 -0.75 4.35 3.59 1pl1A1 LEU 153 HB2 -0.40 0.02 0.13 -0.04 1.64 1.35 1pl1A1 LEU 153 HB3 -0.22 0.08 0.11 -0.04 1.64 1.57 1pl1A1 LEU 153 HG -0.07 -0.01 -0.24 -0.04 1.64 1.28 1pl1A1 LEU 153 HD13 0.10 -0.04 0.04 -0.04 0.93 0.99 1pl1A1 LEU 153 HD23 -0.03 0.03 -0.04 -0.04 0.89 0.81 1pl1A1 SER 154 H -0.02 0.00 0.32 -0.55 8.46 8.22 1pl1A1 SER 154 HA -0.05 0.31 0.73 -0.75 4.49 4.73 1pl1A1 SER 154 HB2 0.00 0.08 0.11 -0.04 3.95 4.10 1pl1A1 SER 154 HB3 -0.00 0.18 -0.06 -0.04 3.93 4.00 1pl1A1 ARG 155 H -0.09 0.81 0.33 -0.55 8.46 8.95 1pl1A1 ARG 155 HA -0.28 0.10 0.47 -0.75 4.34 3.88 1pl1A1 ARG 155 HB2 -0.49 -0.03 0.05 -0.04 1.90 1.39 1pl1A1 ARG 155 HB3 -0.20 0.13 0.14 -0.04 1.80 1.83 1pl1A1 ARG 155 HG2 -0.13 0.06 0.19 -0.04 1.67 1.76 1pl1A1 ARG 155 HG3 -0.11 -0.07 -0.18 -0.04 1.67 1.28 1pl1A1 ARG 155 HD2 -0.52 0.06 -0.06 -0.04 3.22 2.65 1pl1A1 ARG 155 HD3 -0.62 -0.03 -0.06 -0.04 3.22 2.48 1pl1A1 ALA 156 H -0.04 0.10 -0.27 -0.55 8.40 7.65 1pl1A1 ALA 156 HA 0.02 0.09 0.41 -0.75 4.34 4.10 1pl1A1 ALA 156 HB3 0.15 0.01 0.03 -0.04 1.41 1.57 1pl1A1 ASP 157 H 0.00 0.19 -0.15 -0.55 8.40 7.89 1pl1A1 ASP 157 HA -0.01 0.06 0.45 -0.75 4.63 4.38 1pl1A1 ASP 157 HB2 0.07 0.16 0.15 -0.04 2.71 3.05 1pl1A1 ASP 157 HB3 0.10 0.10 0.07 -0.04 2.70 2.93 1pl1A1 ILE 158 H -0.10 0.27 -0.20 -0.55 8.25 7.67 1pl1A1 ILE 158 HA 0.03 0.09 0.42 -0.75 4.18 3.97 1pl1A1 ILE 158 HB -0.25 0.04 0.14 -0.04 1.89 1.78 1pl1A1 ILE 158 HG12 -0.06 0.06 -0.01 -0.04 1.49 1.45 1pl1A1 ILE 158 HG13 -0.03 0.07 -0.05 -0.04 1.21 1.15 1pl1A1 ILE 158 HG23 0.16 0.01 -0.24 -0.04 0.93 0.82 1pl1A1 ILE 158 HD13 0.09 0.00 -0.07 -0.04 0.88 0.86 1pl1A1 HIS 159 H -0.33 0.66 0.01 -0.55 8.41 8.21 1pl1A1 HIS 159 HA -0.22 0.03 0.31 -0.75 4.63 3.99 1pl1A1 HIS 159 HB2 -0.10 0.02 0.07 -0.04 3.26 3.21 1pl1A1 HIS 159 HB3 -0.12 -0.04 -0.00 -0.04 3.20 2.99 1pl1A1 HIS 159 HD2 -0.06 -0.07 -0.12 -0.04 6.97 6.67 1pl1A1 HIS 159 HE1 -0.05 0.02 -0.06 -0.04 7.75 7.61 1pl1A1 LEU 160 H -0.12 0.52 -0.26 -0.55 8.37 7.97 1pl1A1 LEU 160 HA -0.25 -0.01 0.45 -0.75 4.35 3.79 1pl1A1 LEU 160 HB2 -0.35 0.01 0.10 -0.04 1.64 1.35 1pl1A1 LEU 160 HB3 -0.19 0.07 0.13 -0.04 1.64 1.61 1pl1A1 LEU 160 HG -0.27 0.01 -0.25 -0.04 1.64 1.09 1pl1A1 LEU 160 HD13 -0.56 -0.02 0.01 -0.04 0.93 0.33 1pl1A1 LEU 160 HD23 -0.39 -0.01 -0.05 -0.04 0.89 0.40 1pl1A1 VAL 161 H -0.15 0.60 -0.11 -0.55 8.24 8.04 1pl1A1 VAL 161 HA -0.13 -0.02 0.38 -0.75 4.13 3.61 1pl1A1 VAL 161 HB 0.01 0.10 0.14 -0.04 2.12 2.33 1pl1A1 VAL 161 HG13 0.23 -0.00 -0.10 -0.04 0.97 1.06 1pl1A1 VAL 161 HG23 -0.02 0.00 -0.05 -0.04 0.95 0.84 1pl1A1 GLU 162 H -0.59 0.60 -0.15 -0.55 8.60 7.92 1pl1A1 GLU 162 HA -1.51 0.04 0.41 -0.75 4.29 2.48 1pl1A1 GLU 162 HB2 -1.98 0.05 0.07 -0.04 2.09 0.19 1pl1A1 GLU 162 HB3 -0.71 0.10 0.12 -0.04 1.99 1.46 1pl1A1 GLU 162 HG2 -0.96 -0.03 -0.28 -0.04 2.34 1.04 1pl1A1 GLU 162 HG3 -1.78 0.02 -0.04 -0.04 2.34 0.50 1pl1A1 LEU 163 H -0.36 0.49 -0.28 -0.55 8.37 7.68 1pl1A1 LEU 163 HA -0.22 -0.03 0.38 -0.75 4.35 3.73 1pl1A1 LEU 163 HB2 -0.12 0.01 0.12 -0.04 1.64 1.60 1pl1A1 LEU 163 HB3 -0.15 0.17 0.20 -0.04 1.64 1.81 1pl1A1 LEU 163 HG 0.03 -0.03 -0.16 -0.04 1.64 1.43 1pl1A1 LEU 163 HD13 0.05 -0.02 -0.01 -0.04 0.93 0.90 1pl1A1 LEU 163 HD23 -0.07 -0.00 0.01 -0.04 0.89 0.79 1pl1A1 LEU 164 H -0.19 0.52 -0.14 -0.55 8.37 8.02 1pl1A1 LEU 164 HA 0.03 -0.06 0.30 -0.75 4.35 3.86 1pl1A1 LEU 164 HB2 -0.18 0.17 0.14 -0.04 1.64 1.73 1pl1A1 LEU 164 HB3 -0.17 -0.05 0.02 -0.04 1.64 1.40 1pl1A1 LEU 164 HG -0.20 0.27 -0.04 -0.04 1.64 1.62 1pl1A1 LEU 164 HD13 -0.21 -0.02 -0.07 -0.04 0.93 0.59 1pl1A1 LEU 164 HD23 -0.33 -0.04 -0.06 -0.04 0.89 0.41 1pl1A1 TYR 165 H -0.07 0.54 -0.22 -0.55 8.29 7.99 1pl1A1 TYR 165 HA -0.01 0.01 0.51 -0.75 4.56 4.32 1pl1A1 TYR 165 HB2 -0.30 0.21 0.17 -0.04 3.06 3.09 1pl1A1 TYR 165 HB3 0.02 -0.04 -0.01 -0.04 2.98 2.90 1pl1A1 TYR 165 HD2 0.01 0.11 -0.02 -0.04 7.15 7.20 1pl1A1 TYR 165 HE2 0.16 -0.01 -0.05 -0.04 6.85 6.91 1pl1A1 TYR 166 H -0.29 0.39 -0.15 -0.55 8.29 7.69 1pl1A1 TYR 166 HA 0.08 0.04 0.45 -0.75 4.56 4.37 1pl1A1 TYR 166 HB2 -0.00 0.07 0.12 -0.04 3.06 3.20 1pl1A1 TYR 166 HB3 0.02 -0.05 0.03 -0.04 2.98 2.93 1pl1A1 TYR 166 HD2 0.02 -0.03 -0.08 -0.04 7.15 7.03 1pl1A1 TYR 166 HE2 0.02 -0.02 -0.10 -0.04 6.85 6.72 1pl1A1 VAL 167 H 0.09 0.65 -0.03 -0.55 8.24 8.40 1pl1A1 VAL 167 HA 0.06 0.00 0.46 -0.75 4.13 3.90 1pl1A1 VAL 167 HB 0.18 0.12 0.09 -0.04 2.12 2.47 1pl1A1 VAL 167 HG13 0.04 -0.01 -0.11 -0.04 0.97 0.85 1pl1A1 VAL 167 HG23 0.05 0.02 -0.03 -0.04 0.95 0.95 1pl1A1 GLU 168 H 0.05 0.57 -0.25 -0.55 8.60 8.42 1pl1A1 GLU 168 HA 0.05 -0.05 0.24 -0.75 4.29 3.78 1pl1A1 GLU 168 HB2 -0.05 0.04 0.10 -0.04 2.09 2.14 1pl1A1 GLU 168 HB3 0.02 0.20 0.14 -0.04 1.99 2.30 1pl1A1 GLU 168 HG2 0.03 -0.03 -0.10 -0.04 2.34 2.20 1pl1A1 GLU 168 HG3 -0.00 -0.06 0.04 -0.04 2.34 2.27 1pl1A1 GLU 169 H 0.12 0.36 -0.36 -0.55 8.60 8.18 1pl1A1 GLU 169 HA 0.08 -0.00 0.29 -0.75 4.29 3.91 1pl1A1 GLU 169 HB2 0.14 0.16 0.16 -0.04 2.09 2.51 1pl1A1 GLU 169 HB3 0.09 -0.07 0.00 -0.04 1.99 1.97 1pl1A1 GLU 169 HG2 0.13 -0.06 0.03 -0.04 2.34 2.40 1pl1A1 GLU 169 HG3 0.18 0.16 0.06 -0.04 2.34 2.70 1pl1A1 LEU 170 H 0.07 0.36 -0.26 -0.55 8.37 8.00 1pl1A1 LEU 170 HA 0.04 0.02 0.57 -0.75 4.35 4.23 1pl1A1 LEU 170 HB2 0.04 0.00 0.20 -0.04 1.64 1.84 1pl1A1 LEU 170 HB3 0.02 0.00 -0.02 -0.04 1.64 1.60 1pl1A1 LEU 170 HG 0.01 -0.06 0.03 -0.04 1.64 1.58 1pl1A1 LEU 170 HD13 0.02 -0.00 0.01 -0.04 0.93 0.92 1pl1A1 LEU 170 HD23 0.01 0.02 -0.02 -0.04 0.89 0.87 1pl1A1 ASP 171 H 0.04 0.63 -0.16 -0.55 8.40 8.37 1pl1A1 ASP 171 HA 0.03 0.05 0.60 -0.75 4.63 4.56 1pl1A1 ASP 171 HB2 0.02 0.16 -0.24 -0.04 2.71 2.61 1pl1A1 ASP 171 HB3 0.02 -0.05 0.07 -0.04 2.70 2.71 1pl1A1 SER 172 H 0.04 0.21 0.14 -0.55 8.46 8.30 1pl1A1 SER 172 HA 0.05 0.09 0.43 -0.75 4.49 4.30 1pl1A1 SER 172 HB2 0.03 -0.01 0.13 -0.04 3.95 4.06 1pl1A1 SER 172 HB3 0.03 0.15 0.13 -0.04 3.93 4.21 1pl1A1 SER 173 H 0.04 0.06 -0.42 -0.55 8.46 7.60 1pl1A1 SER 173 HA 0.05 0.15 0.58 -0.75 4.49 4.52 1pl1A1 SER 173 HB2 0.04 0.02 0.07 -0.04 3.95 4.03 1pl1A1 SER 173 HB3 0.03 -0.01 0.04 -0.04 3.93 3.95 1pl1A1 LEU 174 H 0.08 0.49 -0.23 -0.55 8.37 8.17 1pl1A1 LEU 174 HA 0.12 0.05 0.21 -0.75 4.35 3.98 1pl1A1 LEU 174 HB2 0.09 0.14 0.07 -0.04 1.64 1.90 1pl1A1 LEU 174 HB3 -0.04 -0.04 -0.02 -0.04 1.64 1.49 1pl1A1 LEU 174 HG 0.03 -0.06 0.04 -0.04 1.64 1.61 1pl1A1 LEU 174 HD13 -0.05 0.03 0.03 -0.04 0.93 0.90 1pl1A1 LEU 174 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.86 1pl1A1 ILE 175 H 0.22 0.20 -0.31 -0.55 8.25 7.81 1pl1A1 ILE 175 HA 0.54 0.09 0.44 -0.75 4.18 4.48 1pl1A1 ILE 175 HB 0.19 -0.00 -0.00 -0.04 1.89 2.04 1pl1A1 ILE 175 HG12 0.01 0.00 0.06 -0.04 1.49 1.52 1pl1A1 ILE 175 HG13 -0.29 -0.03 0.01 -0.04 1.21 0.85 1pl1A1 ILE 175 HG23 0.05 0.05 -0.17 -0.04 0.93 0.82 1pl1A1 ILE 175 HD13 -0.13 0.00 -0.17 -0.04 0.88 0.54 1pl1A1 SER 176 H 0.15 0.48 -0.47 -0.55 8.46 8.08 1pl1A1 SER 176 HA 0.05 0.03 0.07 -0.75 4.49 3.89 1pl1A1 SER 176 HB2 0.02 -0.04 0.04 -0.04 3.95 3.93 1pl1A1 SER 176 HB3 0.05 -0.00 0.12 -0.04 3.93 4.05 1pl1A1 SER 177 H -0.01 0.19 -0.30 -0.55 8.46 7.79 1pl1A1 SER 177 HA -0.16 0.14 0.60 -0.75 4.49 4.32 1pl1A1 SER 177 HB2 -0.33 -0.01 0.16 -0.04 3.95 3.73 1pl1A1 SER 177 HB3 -0.19 -0.02 0.04 -0.04 3.93 3.72 1pl1A1 PHE 178 H 0.07 0.60 -0.46 -0.55 8.34 8.00 1pl1A1 PHE 178 HA -0.01 0.18 0.84 -0.75 4.62 4.87 1pl1A1 PHE 178 HB2 -0.07 0.14 0.19 -0.04 3.15 3.38 1pl1A1 PHE 178 HB3 -0.11 -0.16 0.12 -0.04 3.06 2.87 1pl1A1 PHE 178 HD2 0.12 -0.01 -0.07 -0.04 7.28 7.28 1pl1A1 PHE 178 HE2 0.14 0.05 -0.08 -0.04 7.38 7.44 1pl1A1 PHE 178 HZ 0.11 0.29 0.05 -0.04 7.32 7.72 1pl1A1 PRO 179 HA 0.00 0.10 0.34 -0.51 4.44 4.37 1pl1A1 PRO 179 HB2 -0.01 0.03 -0.05 -0.04 2.28 2.22 1pl1A1 PRO 179 HB3 -0.01 0.08 0.05 -0.04 2.02 2.10 1pl1A1 PRO 179 HG2 -0.00 -0.04 0.07 -0.04 2.03 2.01 1pl1A1 PRO 179 HG3 -0.02 0.09 0.04 -0.04 2.03 2.09 1pl1A1 PRO 179 HD2 -0.02 0.16 0.21 -0.04 3.68 3.99 1pl1A1 PRO 179 HD3 -0.06 0.21 -0.21 -0.04 3.65 3.55 1pl1A1 LEU 180 H 0.02 0.17 -0.15 -0.55 8.37 7.87 1pl1A1 LEU 180 HA -0.02 0.13 0.50 -0.75 4.35 4.21 1pl1A1 LEU 180 HB2 0.00 -0.01 0.04 -0.04 1.64 1.64 1pl1A1 LEU 180 HB3 -0.01 0.05 -0.03 -0.04 1.64 1.60 1pl1A1 LEU 180 HG -0.00 -0.04 0.00 -0.04 1.64 1.56 1pl1A1 LEU 180 HD13 -0.02 0.04 -0.16 -0.04 0.93 0.76 1pl1A1 LEU 180 HD23 -0.01 0.02 -0.08 -0.04 0.89 0.78 1pl1A1 LEU 181 H -0.01 0.17 -0.26 -0.55 8.37 7.72 1pl1A1 LEU 181 HA -0.12 0.04 0.40 -0.75 4.35 3.92 1pl1A1 LEU 181 HB2 -0.18 0.18 0.13 -0.04 1.64 1.73 1pl1A1 LEU 181 HB3 -0.36 -0.00 -0.06 -0.04 1.64 1.18 1pl1A1 LEU 181 HG -0.14 -0.05 -0.06 -0.04 1.64 1.35 1pl1A1 LEU 181 HD13 -0.87 0.02 0.03 -0.04 0.93 0.07 1pl1A1 LEU 181 HD23 -0.21 -0.01 -0.08 -0.04 0.89 0.55 1pl1A1 LYS 182 H -0.04 0.49 -0.07 -0.55 8.42 8.25 1pl1A1 LYS 182 HA -0.07 0.01 0.45 -0.75 4.32 3.95 1pl1A1 LYS 182 HB2 -0.02 0.13 0.13 -0.04 1.87 2.07 1pl1A1 LYS 182 HB3 -0.02 -0.02 -0.02 -0.04 1.79 1.68 1pl1A1 LYS 182 HG2 -0.02 0.00 -0.03 -0.04 1.46 1.37 1pl1A1 LYS 182 HG3 0.02 0.00 -0.07 -0.04 1.46 1.36 1pl1A1 LYS 182 HD2 -0.01 0.00 -0.05 -0.04 1.69 1.59 1pl1A1 LYS 182 HD3 0.01 -0.04 -0.12 -0.04 1.68 1.49 1pl1A1 LYS 182 HE2 0.02 0.12 -0.11 -0.04 2.99 2.98 1pl1A1 LYS 182 HE3 0.00 -0.05 -0.09 -0.04 2.99 2.81 1pl1A1 ALA 183 H -0.03 0.45 -0.31 -0.55 8.40 7.95 1pl1A1 ALA 183 HA -0.03 0.02 0.35 -0.75 4.34 3.93 1pl1A1 ALA 183 HB3 -0.03 0.02 0.07 -0.04 1.41 1.44 1pl1A1 LEU 184 H -0.06 0.54 -0.10 -0.55 8.37 8.21 1pl1A1 LEU 184 HA -0.06 0.04 0.52 -0.75 4.35 4.10 1pl1A1 LEU 184 HB2 -0.05 0.07 0.11 -0.04 1.64 1.72 1pl1A1 LEU 184 HB3 -0.08 0.07 0.17 -0.04 1.64 1.76 1pl1A1 LEU 184 HG -0.04 -0.03 -0.19 -0.04 1.64 1.35 1pl1A1 LEU 184 HD13 -0.04 -0.03 0.07 -0.04 0.93 0.89 1pl1A1 LEU 184 HD23 -0.08 -0.03 -0.04 -0.04 0.89 0.71 1pl1A1 LYS 185 H -0.07 0.63 -0.14 -0.55 8.42 8.28 1pl1A1 LYS 185 HA -0.01 -0.05 0.38 -0.75 4.32 3.88 1pl1A1 LYS 185 HB2 -0.13 -0.02 0.10 -0.04 1.87 1.77 1pl1A1 LYS 185 HB3 -0.09 0.18 0.15 -0.04 1.79 1.99 1pl1A1 LYS 185 HG2 -0.13 0.03 -0.19 -0.04 1.46 1.13 1pl1A1 LYS 185 HG3 -0.18 -0.04 0.02 -0.04 1.46 1.21 1pl1A1 LYS 185 HD2 -0.30 -0.06 -0.09 -0.04 1.69 1.21 1pl1A1 LYS 185 HD3 -0.22 0.02 -0.05 -0.04 1.68 1.38 1pl1A1 LYS 185 HE2 -1.12 0.02 -0.08 -0.04 2.99 1.77 1pl1A1 LYS 185 HE3 -1.23 -0.03 -0.18 -0.04 2.99 1.50 1pl1A1 THR 186 H -0.02 0.47 -0.21 -0.55 8.28 7.97 1pl1A1 THR 186 HA 0.03 0.03 0.32 -0.75 4.39 4.02 1pl1A1 THR 186 HB -0.01 0.11 0.16 -0.04 4.32 4.53 1pl1A1 THR 186 HG23 0.01 -0.02 -0.11 -0.04 1.22 1.06 1pl1A1 ARG 187 H -0.01 0.56 -0.06 -0.55 8.46 8.39 1pl1A1 ARG 187 HA 0.01 0.02 0.32 -0.75 4.34 3.93 1pl1A1 ARG 187 HB2 -0.06 0.09 0.23 -0.04 1.90 2.12 1pl1A1 ARG 187 HB3 -0.06 -0.07 0.02 -0.04 1.80 1.64 1pl1A1 ARG 187 HG2 -0.03 -0.05 0.03 -0.04 1.67 1.57 1pl1A1 ARG 187 HG3 -0.04 0.17 0.08 -0.04 1.67 1.84 1pl1A1 ARG 187 HD2 -0.12 -0.06 -0.00 -0.04 3.22 3.00 1pl1A1 ARG 187 HD3 -0.07 -0.03 -0.03 -0.04 3.22 3.05 1pl1A1 ILE 188 H 0.03 0.68 -0.04 -0.55 8.25 8.38 1pl1A1 ILE 188 HA 0.10 -0.03 0.39 -0.75 4.18 3.88 1pl1A1 ILE 188 HB 0.10 0.13 0.10 -0.04 1.89 2.18 1pl1A1 ILE 188 HG12 0.02 0.16 0.11 -0.04 1.49 1.74 1pl1A1 ILE 188 HG13 0.06 -0.07 -0.01 -0.04 1.21 1.15 1pl1A1 ILE 188 HG23 0.16 -0.01 -0.12 -0.04 0.93 0.92 1pl1A1 ILE 188 HD13 0.18 -0.03 -0.02 -0.04 0.88 0.97 1pl1A1 SER 189 H 0.12 0.55 -0.22 -0.55 8.46 8.36 1pl1A1 SER 189 HA 0.17 -0.03 0.33 -0.75 4.49 4.21 1pl1A1 SER 189 HB2 0.13 0.13 0.08 -0.04 3.95 4.25 1pl1A1 SER 189 HB3 0.19 -0.06 0.02 -0.04 3.93 4.04 1pl1A1 ASN 190 H 0.07 0.33 -0.58 -0.55 8.53 7.80 1pl1A1 ASN 190 HA 0.04 0.13 0.80 -0.75 4.76 4.98 1pl1A1 ASN 190 HB2 0.03 0.13 0.10 -0.04 2.88 3.11 1pl1A1 ASN 190 HB3 0.03 -0.10 0.05 -0.04 2.79 2.73 1pl1A1 ASN 190 HD21 0.03 -0.10 -0.06 -0.04 7.03 6.86 1pl1A1 ASN 190 HD22 0.03 0.26 -0.07 -0.04 7.74 7.92 1pl1A1 LEU 191 H 0.07 0.32 -0.11 -0.55 8.37 8.10 1pl1A1 LEU 191 HA 0.05 0.08 0.62 -0.75 4.35 4.34 1pl1A1 LEU 191 HB2 0.06 0.03 0.20 -0.04 1.64 1.89 1pl1A1 LEU 191 HB3 0.04 -0.06 0.12 -0.04 1.64 1.70 1pl1A1 LEU 191 HG 0.10 0.13 0.17 -0.04 1.64 2.00 1pl1A1 LEU 191 HD13 0.12 -0.02 0.07 -0.04 0.93 1.06 1pl1A1 LEU 191 HD23 0.12 -0.01 0.05 -0.04 0.89 1.01 1pl1A1 PRO 192 HA 0.01 0.10 0.39 -0.51 4.44 4.43 1pl1A1 PRO 192 HB2 -0.00 -0.00 0.10 -0.04 2.28 2.33 1pl1A1 PRO 192 HB3 -0.00 0.03 0.09 -0.04 2.02 2.10 1pl1A1 PRO 192 HG2 0.01 0.02 0.12 -0.04 2.03 2.14 1pl1A1 PRO 192 HG3 0.01 0.07 0.13 -0.04 2.03 2.20 1pl1A1 PRO 192 HD2 0.02 0.05 0.26 -0.04 3.68 3.97 1pl1A1 PRO 192 HD3 0.03 0.22 0.31 -0.04 3.65 4.16 1pl1A1 THR 193 H -0.01 0.12 -0.14 -0.55 8.28 7.71 1pl1A1 THR 193 HA -0.02 0.07 0.43 -0.75 4.39 4.12 1pl1A1 THR 193 HB -0.06 0.31 0.05 -0.04 4.32 4.57 1pl1A1 THR 193 HG23 -0.04 -0.01 -0.01 -0.04 1.22 1.13 1pl1A1 VAL 194 H 0.00 0.11 -0.24 -0.55 8.24 7.57 1pl1A1 VAL 194 HA -0.08 0.02 0.41 -0.75 4.13 3.73 1pl1A1 VAL 194 HB 0.06 0.24 0.12 -0.04 2.12 2.49 1pl1A1 VAL 194 HG13 0.09 -0.02 -0.16 -0.04 0.97 0.83 1pl1A1 VAL 194 HG23 0.05 -0.04 0.01 -0.04 0.95 0.93 1pl1A1 LYS 195 H 0.01 0.66 -0.20 -0.55 8.42 8.34 1pl1A1 LYS 195 HA 0.01 0.12 0.42 -0.75 4.32 4.11 1pl1A1 LYS 195 HB2 0.02 0.09 -0.03 -0.04 1.87 1.91 1pl1A1 LYS 195 HB3 0.00 0.05 0.07 -0.04 1.79 1.86 1pl1A1 LYS 195 HG2 -0.00 -0.06 -0.15 -0.04 1.46 1.21 1pl1A1 LYS 195 HG3 0.01 -0.00 0.05 -0.04 1.46 1.48 1pl1A1 LYS 195 HD2 0.01 0.08 -0.01 -0.04 1.69 1.74 1pl1A1 LYS 195 HD3 0.00 -0.05 -0.03 -0.04 1.68 1.56 1pl1A1 LYS 195 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.89 1pl1A1 LYS 195 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 1pl1A1 LYS 196 H -0.01 0.42 -0.32 -0.55 8.42 7.96 1pl1A1 LYS 196 HA -0.03 0.00 0.28 -0.75 4.32 3.82 1pl1A1 LYS 196 HB2 -0.02 -0.03 0.09 -0.04 1.87 1.87 1pl1A1 LYS 196 HB3 -0.01 0.13 0.14 -0.04 1.79 2.01 1pl1A1 LYS 196 HG2 -0.02 0.02 -0.19 -0.04 1.46 1.22 1pl1A1 LYS 196 HG3 -0.03 -0.03 0.00 -0.04 1.46 1.36 1pl1A1 LYS 196 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.59 1pl1A1 LYS 196 HD3 -0.03 0.01 -0.03 -0.04 1.68 1.59 1pl1A1 LYS 196 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.88 1pl1A1 LYS 196 HE3 -0.03 -0.04 -0.02 -0.04 2.99 2.85 1pl1A1 PHE 197 H 0.04 0.37 -0.24 -0.55 8.34 7.96 1pl1A1 PHE 197 HA -0.19 -0.04 0.39 -0.75 4.62 4.03 1pl1A1 PHE 197 HB2 -0.23 0.04 0.07 -0.04 3.15 2.99 1pl1A1 PHE 197 HB3 -0.41 0.10 0.11 -0.04 3.06 2.82 1pl1A1 PHE 197 HD2 -0.78 0.05 -0.06 -0.04 7.28 6.45 1pl1A1 PHE 197 HE2 -1.19 -0.04 -0.16 -0.04 7.38 5.95 1pl1A1 PHE 197 HZ -0.20 -0.08 -0.26 -0.04 7.32 6.75 1pl1A1 LEU 198 H -0.11 0.49 -0.35 -0.55 8.37 7.85 1pl1A1 LEU 198 HA -0.36 -0.03 0.47 -0.75 4.35 3.68 1pl1A1 LEU 198 HB2 -0.07 0.18 0.10 -0.04 1.64 1.80 1pl1A1 LEU 198 HB3 -0.09 -0.12 0.03 -0.04 1.64 1.41 1pl1A1 LEU 198 HG -0.26 0.06 -0.05 -0.04 1.64 1.35 1pl1A1 LEU 198 HD13 0.08 -0.01 -0.06 -0.04 0.93 0.90 1pl1A1 LEU 198 HD23 -0.41 -0.04 -0.05 -0.04 0.89 0.36 1pl1A1 GLN 199 H -0.11 0.29 -0.32 -0.55 8.47 7.79 1pl1A1 GLN 199 HA -0.07 0.00 0.57 -0.75 4.36 4.11 1pl1A1 GLN 199 HB2 -0.06 0.14 0.13 -0.04 2.15 2.32 1pl1A1 GLN 199 HB3 -0.05 -0.05 0.09 -0.04 2.02 1.96 1pl1A1 GLN 199 HG2 -0.03 -0.10 0.02 -0.04 2.40 2.25 1pl1A1 GLN 199 HG3 -0.04 0.29 0.03 -0.04 2.39 2.63 1pl1A1 GLN 199 HE21 -0.01 -0.07 -0.05 -0.04 6.97 6.80 1pl1A1 GLN 199 HE22 -0.01 -0.02 -0.04 -0.04 7.69 7.58 1pl1A1 PRO 200 HA -0.09 0.04 0.41 -0.51 4.44 4.28 1pl1A1 PRO 200 HB2 -0.04 -0.00 -0.00 -0.04 2.28 2.19 1pl1A1 PRO 200 HB3 -0.04 -0.03 0.10 -0.04 2.02 2.01 1pl1A1 PRO 200 HG2 -0.03 -0.01 0.08 -0.04 2.03 2.03 1pl1A1 PRO 200 HG3 -0.04 0.04 0.09 -0.04 2.03 2.08 1pl1A1 PRO 200 HD2 -0.04 0.07 0.19 -0.04 3.68 3.85 1pl1A1 PRO 200 HD3 -0.04 0.15 0.24 -0.04 3.65 3.95 1pl1A1 GLY 201 H -0.08 0.12 0.17 -0.55 8.43 8.10 1pl1A1 GLY 201 HA2 -0.05 -0.04 0.32 -0.51 4.01 3.72 1pl1A1 GLY 201 HA3 -0.05 0.05 0.39 -0.51 4.01 3.89 1pl1A1 SER 202 H -0.14 0.22 -0.26 -0.55 8.46 7.73 1pl1A1 SER 202 HA -0.09 0.11 0.63 -0.75 4.49 4.39 1pl1A1 SER 202 HB2 -0.10 -0.10 0.14 -0.04 3.95 3.85 1pl1A1 SER 202 HB3 -0.17 0.28 0.05 -0.04 3.93 4.05 1pl1A1 PRO 203 HA 0.06 0.12 0.51 -0.51 4.44 4.61 1pl1A1 PRO 203 HB2 0.49 -0.03 -0.03 -0.04 2.28 2.67 1pl1A1 PRO 203 HB3 0.23 -0.03 0.04 -0.04 2.02 2.22 1pl1A1 PRO 203 HG2 -0.48 0.03 0.03 -0.04 2.03 1.56 1pl1A1 PRO 203 HG3 -0.17 0.05 0.01 -0.04 2.03 1.88 1pl1A1 PRO 203 HD2 0.22 0.09 0.14 -0.04 3.68 4.09 1pl1A1 PRO 203 HD3 -0.06 0.15 0.20 -0.04 3.65 3.90 1pl1A1 ARG 204 H -0.53 0.12 -0.47 -0.55 8.46 7.02 1pl1A1 ARG 204 HA -0.20 -0.09 0.31 -0.75 4.34 3.60 1pl1A1 ARG 204 HB2 -1.93 0.11 0.03 -0.04 1.90 0.06 1pl1A1 ARG 204 HB3 -0.57 0.06 -0.07 -0.04 1.80 1.18 1pl1A1 ARG 204 HG2 -0.19 0.06 -0.19 -0.04 1.67 1.31 1pl1A1 ARG 204 HG3 -0.31 -0.14 -0.01 -0.04 1.67 1.17 1pl1A1 ARG 204 HD2 -0.15 -0.10 -0.08 -0.04 3.22 2.85 1pl1A1 ARG 204 HD3 -1.03 0.01 -0.16 -0.04 3.22 2.00 1pl1A1 LYS 205 H 0.06 0.02 0.12 -0.55 8.42 8.08 1pl1A1 LYS 205 HA -0.02 0.25 0.71 -0.75 4.32 4.51 1pl1A1 LYS 205 HB2 0.08 -0.14 -0.07 -0.04 1.87 1.70 1pl1A1 LYS 205 HB3 -0.01 -0.03 -0.11 -0.04 1.79 1.60 1pl1A1 LYS 205 HG2 0.11 0.21 -0.15 -0.04 1.46 1.58 1pl1A1 LYS 205 HG3 0.09 0.00 -0.33 -0.04 1.46 1.18 1pl1A1 LYS 205 HD2 -0.07 -0.14 -0.25 -0.04 1.69 1.19 1pl1A1 LYS 205 HD3 -0.01 0.14 -0.21 -0.04 1.68 1.56 1pl1A1 LYS 205 HE2 0.23 -0.04 -0.09 -0.04 2.99 3.05 1pl1A1 LYS 205 HE3 -0.01 -0.10 -0.10 -0.04 2.99 2.74 1pl1A1 PRO 206 HA 0.03 0.16 0.51 -0.51 4.44 4.64 1pl1A1 PRO 206 HB2 0.00 0.11 -0.01 -0.04 2.28 2.34 1pl1A1 PRO 206 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 1pl1A1 PRO 206 HG2 -0.03 -0.02 -0.06 -0.04 2.03 1.88 1pl1A1 PRO 206 HG3 -0.03 0.02 0.03 -0.04 2.03 2.01 1pl1A1 PRO 206 HD2 -0.04 0.01 0.11 -0.04 3.68 3.72 1pl1A1 PRO 206 HD3 -0.04 0.23 0.14 -0.04 3.65 3.95 1pl1A1 PRO 207 HA 0.01 -0.01 0.45 -0.51 4.44 4.38 1pl1A1 PRO 207 HB2 0.03 -0.01 -0.03 -0.04 2.28 2.23 1pl1A1 PRO 207 HB3 0.04 0.06 0.08 -0.04 2.02 2.15 1pl1A1 PRO 207 HG2 0.06 0.04 0.07 -0.04 2.03 2.16 1pl1A1 PRO 207 HG3 0.09 0.07 0.08 -0.04 2.03 2.23 1pl1A1 PRO 207 HD2 0.03 0.08 0.18 -0.04 3.68 3.93 1pl1A1 PRO 207 HD3 0.07 0.19 0.19 -0.04 3.65 4.05 1pl1A1 MET 208 H 0.00 0.11 0.20 -0.55 8.47 8.23 1pl1A1 MET 208 HA 0.02 0.04 0.61 -0.75 4.52 4.44 1pl1A1 MET 208 HB2 0.04 -0.08 0.17 -0.04 2.15 2.24 1pl1A1 MET 208 HB3 0.04 0.05 0.18 -0.04 2.03 2.26 1pl1A1 MET 208 HG2 0.09 0.12 -0.18 -0.04 2.63 2.62 1pl1A1 MET 208 HG3 0.10 -0.04 -0.03 -0.04 2.56 2.55 1pl1A1 MET 208 HE3 0.10 0.03 -0.01 -0.04 2.10 2.17 1pl1A1 ASP 209 H 0.02 0.10 0.21 -0.55 8.40 8.18 1pl1A1 ASP 209 HA 0.03 0.28 0.77 -0.75 4.63 4.95 1pl1A1 ASP 209 HB2 0.02 -0.10 0.21 -0.04 2.71 2.80 1pl1A1 ASP 209 HB3 0.02 0.17 0.07 -0.04 2.70 2.92 1pl1A1 GLU 210 H 0.02 0.22 0.17 -0.55 8.60 8.47 1pl1A1 GLU 210 HA 0.03 0.14 0.45 -0.75 4.29 4.15 1pl1A1 GLU 210 HB2 0.02 0.07 0.17 -0.04 2.09 2.31 1pl1A1 GLU 210 HB3 0.01 -0.02 0.13 -0.04 1.99 2.07 1pl1A1 GLU 210 HG2 0.01 0.05 0.02 -0.04 2.34 2.38 1pl1A1 GLU 210 HG3 0.01 -0.01 -0.12 -0.04 2.34 2.17 1pl1A1 LYS 211 H 0.02 0.11 -0.12 -0.55 8.42 7.88 1pl1A1 LYS 211 HA 0.01 0.11 0.49 -0.75 4.32 4.18 1pl1A1 LYS 211 HB2 0.00 0.05 0.09 -0.04 1.87 1.98 1pl1A1 LYS 211 HB3 0.01 -0.04 0.09 -0.04 1.79 1.81 1pl1A1 LYS 211 HG2 0.01 0.02 -0.25 -0.04 1.46 1.20 1pl1A1 LYS 211 HG3 0.00 -0.00 -0.03 -0.04 1.46 1.39 1pl1A1 LYS 211 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 1pl1A1 LYS 211 HD3 -0.01 0.04 -0.02 -0.04 1.68 1.66 1pl1A1 LYS 211 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.94 1pl1A1 LYS 211 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 1pl1A1 SER 212 H 0.04 0.11 -0.19 -0.55 8.46 7.88 1pl1A1 SER 212 HA 0.09 0.13 0.62 -0.75 4.49 4.58 1pl1A1 SER 212 HB2 0.03 0.04 0.15 -0.04 3.95 4.12 1pl1A1 SER 212 HB3 0.07 0.00 0.15 -0.04 3.93 4.11 1pl1A1 LEU 213 H 0.07 0.45 -0.20 -0.55 8.37 8.15 1pl1A1 LEU 213 HA 0.17 0.02 0.34 -0.75 4.35 4.12 1pl1A1 LEU 213 HB2 0.10 0.04 0.00 -0.04 1.64 1.74 1pl1A1 LEU 213 HB3 0.06 0.10 0.13 -0.04 1.64 1.89 1pl1A1 LEU 213 HG 0.07 0.00 -0.18 -0.04 1.64 1.49 1pl1A1 LEU 213 HD13 0.24 -0.02 0.00 -0.04 0.93 1.10 1pl1A1 LEU 213 HD23 0.09 0.02 -0.09 -0.04 0.89 0.87 1pl1A1 GLU 214 H 0.02 0.44 -0.17 -0.55 8.60 8.34 1pl1A1 GLU 214 HA -0.08 0.07 0.46 -0.75 4.29 3.98 1pl1A1 GLU 214 HB2 -0.02 0.07 0.13 -0.04 2.09 2.24 1pl1A1 GLU 214 HB3 -0.02 0.08 0.13 -0.04 1.99 2.14 1pl1A1 GLU 214 HG2 -0.03 -0.01 0.01 -0.04 2.34 2.27 1pl1A1 GLU 214 HG3 -0.06 -0.02 -0.10 -0.04 2.34 2.12 1pl1A1 GLU 215 H 0.00 0.36 -0.31 -0.55 8.60 8.11 1pl1A1 GLU 215 HA -0.08 0.03 0.48 -0.75 4.29 3.96 1pl1A1 GLU 215 HB2 0.00 0.02 0.15 -0.04 2.09 2.22 1pl1A1 GLU 215 HB3 0.09 0.11 0.20 -0.04 1.99 2.35 1pl1A1 GLU 215 HG2 0.06 -0.02 -0.23 -0.04 2.34 2.10 1pl1A1 GLU 215 HG3 -0.09 -0.07 -0.01 -0.04 2.34 2.14 1pl1A1 ALA 216 H -0.04 0.50 -0.22 -0.55 8.40 8.09 1pl1A1 ALA 216 HA -0.62 -0.04 0.37 -0.75 4.34 3.29 1pl1A1 ALA 216 HB3 0.07 0.06 0.08 -0.04 1.41 1.57 1pl1A1 ARG 217 H -0.30 0.43 -0.27 -0.55 8.46 7.77 1pl1A1 ARG 217 HA -1.17 -0.09 0.36 -0.75 4.34 2.69 1pl1A1 ARG 217 HB2 -0.25 0.08 0.21 -0.04 1.90 1.90 1pl1A1 ARG 217 HB3 -0.30 0.07 0.03 -0.04 1.80 1.56 1pl1A1 ARG 217 HG2 -0.79 0.00 0.03 -0.04 1.67 0.87 1pl1A1 ARG 217 HG3 -0.40 0.00 0.03 -0.04 1.67 1.26 1pl1A1 ARG 217 HD2 -0.09 -0.05 -0.02 -0.04 3.22 3.01 1pl1A1 ARG 217 HD3 -0.10 0.00 0.00 -0.04 3.22 3.08 1pl1A1 LYS 218 H -0.23 0.44 -0.22 -0.55 8.42 7.86 1pl1A1 LYS 218 HA -0.15 0.06 0.48 -0.75 4.32 3.95 1pl1A1 LYS 218 HB2 -0.15 0.13 0.24 -0.04 1.87 2.04 1pl1A1 LYS 218 HB3 -0.13 -0.11 0.01 -0.04 1.79 1.52 1pl1A1 LYS 218 HG2 -0.09 -0.03 0.06 -0.04 1.46 1.35 1pl1A1 LYS 218 HG3 -0.11 0.11 0.06 -0.04 1.46 1.48 1pl1A1 LYS 218 HD2 -0.07 0.00 0.04 -0.04 1.69 1.62 1pl1A1 LYS 218 HD3 -0.06 -0.05 0.03 -0.04 1.68 1.56 1pl1A1 LYS 218 HE2 -0.05 -0.02 0.00 -0.04 2.99 2.89 1pl1A1 LYS 218 HE3 -0.06 0.03 -0.04 -0.04 2.99 2.88 1pl1A1 ILE 219 H -0.34 0.64 -0.02 -0.55 8.25 7.99 1pl1A1 ILE 219 HA -0.30 -0.16 0.28 -0.75 4.18 3.26 1pl1A1 ILE 219 HB -0.93 0.08 0.04 -0.04 1.89 1.04 1pl1A1 ILE 219 HG12 -0.27 -0.24 -0.47 -0.04 1.49 0.47 1pl1A1 ILE 219 HG13 -0.27 0.07 -0.10 -0.04 1.21 0.87 1pl1A1 ILE 219 HG23 -1.09 -0.01 -0.31 -0.04 0.93 -0.52 1pl1A1 ILE 219 HD13 -0.26 0.01 -0.27 -0.04 0.88 0.32 1pl1A1 PHE 220 H -0.29 0.62 -0.11 -0.55 8.34 8.01 1pl1A1 PHE 220 HA -0.00 0.15 0.71 -0.75 4.62 4.73 1pl1A1 PHE 220 HB2 0.23 0.07 -0.02 -0.04 3.15 3.40 1pl1A1 PHE 220 HB3 0.18 -0.00 0.07 -0.04 3.06 3.26 1pl1A1 PHE 220 HD2 -0.06 0.10 0.01 -0.04 7.28 7.28 1pl1A1 PHE 220 HE2 -0.57 -0.05 -0.05 -0.04 7.38 6.66 1pl1A1 PHE 220 HZ -0.27 -0.14 -0.05 -0.04 7.32 6.82 1pl1A1 ARG 221 H -0.10 0.19 -0.42 -0.55 8.46 7.58 1pl1A1 ARG 221 HA -0.07 0.19 0.38 -0.75 4.34 4.09 1pl1A1 ARG 221 HB2 0.06 0.11 -0.11 -0.04 1.90 1.91 1pl1A1 ARG 221 HB3 0.02 -0.07 0.16 -0.04 1.80 1.87 1pl1A1 ARG 221 HG2 -0.05 0.12 0.03 -0.04 1.67 1.74 1pl1A1 ARG 221 HG3 -0.02 0.03 -0.23 -0.04 1.67 1.41 1pl1A1 ARG 221 HD2 0.00 -0.02 0.01 -0.04 3.22 3.18 1pl1A1 ARG 221 HD3 -0.02 -0.04 0.02 -0.04 3.22 3.14 1pl1A1 PHE 222 H -0.31 0.16 -0.04 -0.55 8.34 7.60 1pl1A1 PHE 222 HA 0.02 0.22 0.46 -0.75 4.62 4.56 1pl1A1 PHE 222 HB2 0.01 -0.00 0.05 -0.04 3.15 3.17 1pl1A1 PHE 222 HB3 0.03 0.11 -0.10 -0.04 3.06 3.07 1pl1A1 PHE 222 HD2 0.05 0.05 -0.13 -0.04 7.28 7.22 1pl1A1 PHE 222 HE2 0.05 -0.01 -0.10 -0.04 7.38 7.29 1pl1A1 PHE 222 HZ 0.04 -0.05 -0.10 -0.04 7.32 7.17