============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 19 1.000 8.425 1.397 7.947 -99.200 -91.000 PHE 46 1.000 -1.749 -7.057 4.464 -99.200 -91.000 HIS 61 0.900 -7.165 2.803 4.984 -99.200 -91.000 PHE 71 1.000 -6.537 -4.948 -1.606 -99.200 -91.000 PHE 76 1.000 -10.276 10.824 7.436 -99.200 -91.000 TRP 81 1.040 -12.522 7.692 6.779 -99.200 -91.000 TRP6 81 1.020 -10.597 6.590 5.974 -99.200 -91.000 PHE 91 1.000 -6.968 -11.122 0.544 -99.200 -91.000 PHE 93 1.000 -2.301 -8.554 0.214 -99.200 -91.000 TYR 98 0.840 9.256 -11.378 0.190 -99.200 -91.000 PHE 99 1.000 2.913 -7.979 2.109 -99.200 -91.000 TYR 104 0.840 4.438 3.286 -12.876 -99.200 -91.000 PHE 110 1.000 -1.504 7.613 -5.410 -99.200 -91.000 HIS 118 0.900 -2.426 -3.189 -11.473 -99.200 -91.000 TYR 122 0.840 -8.278 4.446 -3.912 -99.200 -91.000 HIS 124 0.900 -2.263 9.178 -9.690 -99.200 -91.000 PHE 126 1.000 -2.745 14.546 -0.900 -99.200 -91.000 HIS 142 0.900 9.408 -9.464 10.402 -99.200 -91.000 TRP 149 1.040 13.267 1.000 -8.305 -99.200 -91.000 TRP6 149 1.020 12.867 -0.678 -6.695 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yroA19 GLY 1 HA2 0.01 -0.04 0.13 -0.51 4.01 3.59 2yroA19 GLY 1 HA3 0.01 -0.01 0.12 -0.51 4.01 3.62 2yroA19 SER 2 H 0.01 0.13 0.01 -0.55 8.46 8.07 2yroA19 SER 2 HA 0.01 0.11 0.77 -0.75 4.49 4.62 2yroA19 SER 2 HB2 0.01 0.03 0.16 -0.04 3.95 4.11 2yroA19 SER 2 HB3 0.01 -0.04 0.04 -0.04 3.93 3.90 2yroA19 SER 3 H 0.01 0.28 0.08 -0.55 8.46 8.28 2yroA19 SER 3 HA 0.01 0.08 0.24 -0.75 4.49 4.07 2yroA19 SER 3 HB2 0.01 -0.12 0.10 -0.04 3.95 3.90 2yroA19 SER 3 HB3 0.02 0.03 -0.06 -0.04 3.93 3.87 2yroA19 GLY 4 H 0.01 -0.04 -0.30 -0.55 8.43 7.56 2yroA19 GLY 4 HA2 0.01 -0.07 0.28 -0.51 4.01 3.72 2yroA19 GLY 4 HA3 0.01 0.10 0.29 -0.51 4.01 3.90 2yroA19 SER 5 H 0.01 0.03 -0.01 -0.55 8.46 7.94 2yroA19 SER 5 HA 0.02 0.24 0.80 -0.75 4.49 4.79 2yroA19 SER 5 HB2 0.01 -0.07 0.12 -0.04 3.95 3.97 2yroA19 SER 5 HB3 0.02 0.02 -0.02 -0.04 3.93 3.90 2yroA19 SER 6 H 0.01 0.34 0.22 -0.55 8.46 8.48 2yroA19 SER 6 HA -0.04 0.14 0.80 -0.75 4.49 4.64 2yroA19 SER 6 HB2 -0.01 0.05 -0.03 -0.04 3.95 3.91 2yroA19 SER 6 HB3 -0.04 -0.06 -0.01 -0.04 3.93 3.78 2yroA19 GLY 7 H -0.11 0.14 -0.01 -0.55 8.43 7.91 2yroA19 GLY 7 HA2 -0.30 0.11 0.58 -0.51 4.01 3.89 2yroA19 GLY 7 HA3 -0.45 0.02 0.31 -0.51 4.01 3.38 2yroA19 PRO 8 HA -0.10 0.08 0.44 -0.51 4.44 4.35 2yroA19 PRO 8 HB2 -0.06 0.01 -0.06 -0.04 2.28 2.13 2yroA19 PRO 8 HB3 -0.06 0.04 0.06 -0.04 2.02 2.01 2yroA19 PRO 8 HG2 -0.05 0.01 -0.02 -0.04 2.03 1.93 2yroA19 PRO 8 HG3 -0.04 0.05 -0.00 -0.04 2.03 1.99 2yroA19 PRO 8 HD2 -0.15 0.12 0.12 -0.04 3.68 3.73 2yroA19 PRO 8 HD3 -0.09 0.11 0.00 -0.04 3.65 3.64 2yroA19 LYS 9 H -0.06 0.22 0.12 -0.55 8.42 8.15 2yroA19 LYS 9 HA -0.03 -0.00 0.52 -0.75 4.32 4.06 2yroA19 LYS 9 HB2 -0.08 0.18 -0.18 -0.04 1.87 1.75 2yroA19 LYS 9 HB3 -0.06 0.02 -0.05 -0.04 1.79 1.67 2yroA19 LYS 9 HG2 -0.01 -0.01 -0.43 -0.04 1.46 0.97 2yroA19 LYS 9 HG3 0.00 -0.05 -0.03 -0.04 1.46 1.35 2yroA19 LYS 9 HD2 -0.02 0.03 -0.09 -0.04 1.69 1.57 2yroA19 LYS 9 HD3 -0.02 0.02 -0.12 -0.04 1.68 1.51 2yroA19 LYS 9 HE2 -0.01 0.03 -0.14 -0.04 2.99 2.84 2yroA19 LYS 9 HE3 0.01 -0.05 -0.08 -0.04 2.99 2.82 2yroA19 SER 10 H -0.01 0.03 0.09 -0.55 8.46 8.03 2yroA19 SER 10 HA -0.02 0.24 0.92 -0.75 4.49 4.88 2yroA19 SER 10 HB2 -0.01 0.07 -0.03 -0.04 3.95 3.94 2yroA19 SER 10 HB3 -0.02 0.00 -0.03 -0.04 3.93 3.84 2yroA19 GLY 11 H 0.00 -0.07 0.09 -0.55 8.43 7.90 2yroA19 GLY 11 HA2 0.00 0.05 0.26 -0.51 4.01 3.82 2yroA19 GLY 11 HA3 -0.00 0.21 0.76 -0.51 4.01 4.47 2yroA19 THR 12 H 0.01 -0.01 0.13 -0.55 8.28 7.87 2yroA19 THR 12 HA 0.01 0.19 0.68 -0.75 4.39 4.51 2yroA19 THR 12 HB 0.01 0.19 -0.03 -0.04 4.32 4.45 2yroA19 THR 12 HG23 0.02 -0.02 -0.04 -0.04 1.22 1.13 2yroA19 PRO 13 HA 0.01 -0.01 0.48 -0.51 4.44 4.41 2yroA19 PRO 13 HB2 0.01 0.12 0.13 -0.04 2.28 2.50 2yroA19 PRO 13 HB3 0.01 -0.02 0.14 -0.04 2.02 2.11 2yroA19 PRO 13 HG2 0.02 0.05 0.19 -0.04 2.03 2.25 2yroA19 PRO 13 HG3 0.02 0.00 0.13 -0.04 2.03 2.15 2yroA19 PRO 13 HD2 0.01 0.03 0.22 -0.04 3.68 3.90 2yroA19 PRO 13 HD3 0.01 0.15 0.23 -0.04 3.65 4.00 2yroA19 GLN 14 H 0.02 0.05 0.26 -0.55 8.47 8.26 2yroA19 GLN 14 HA -0.01 0.08 0.42 -0.75 4.36 4.09 2yroA19 GLN 14 HB2 0.04 -0.06 0.06 -0.04 2.15 2.15 2yroA19 GLN 14 HB3 0.01 0.08 0.18 -0.04 2.02 2.25 2yroA19 GLN 14 HG2 0.25 0.01 0.10 -0.04 2.40 2.72 2yroA19 GLN 14 HG3 0.07 0.04 0.19 -0.04 2.39 2.65 2yroA19 GLN 14 HE21 0.08 -0.04 0.01 -0.04 6.97 6.98 2yroA19 GLN 14 HE22 0.25 0.02 0.02 -0.04 7.69 7.94 2yroA19 LEU 15 H -0.21 0.28 0.11 -0.55 8.37 8.00 2yroA19 LEU 15 HA -0.03 0.22 0.86 -0.75 4.35 4.65 2yroA19 LEU 15 HB2 -0.26 -0.11 -0.16 -0.04 1.64 1.07 2yroA19 LEU 15 HB3 0.00 -0.06 0.12 -0.04 1.64 1.65 2yroA19 LEU 15 HG -0.12 0.25 -0.43 -0.04 1.64 1.31 2yroA19 LEU 15 HD13 -0.58 -0.08 -0.25 -0.04 0.93 -0.02 2yroA19 LEU 15 HD23 0.10 0.01 -0.01 -0.04 0.89 0.95 2yroA19 SER 16 H 0.04 0.22 0.16 -0.55 8.46 8.33 2yroA19 SER 16 HA -0.07 0.16 0.88 -0.75 4.49 4.70 2yroA19 SER 16 HB2 0.01 -0.02 -0.02 -0.04 3.95 3.89 2yroA19 SER 16 HB3 0.01 0.10 -0.00 -0.04 3.93 3.99 2yroA19 LEU 17 H -0.01 0.17 0.18 -0.55 8.37 8.17 2yroA19 LEU 17 HA 0.08 0.07 0.71 -0.75 4.35 4.46 2yroA19 LEU 17 HB2 0.01 0.05 0.15 -0.04 1.64 1.82 2yroA19 LEU 17 HB3 0.04 -0.07 0.24 -0.04 1.64 1.81 2yroA19 LEU 17 HG -0.03 -0.04 -0.07 -0.04 1.64 1.45 2yroA19 LEU 17 HD13 0.01 0.04 -0.00 -0.04 0.93 0.94 2yroA19 LEU 17 HD23 0.06 0.06 -0.07 -0.04 0.89 0.90 2yroA19 PRO 18 HA 0.05 0.06 0.54 -0.51 4.44 4.58 2yroA19 PRO 18 HB2 0.01 0.02 -0.09 -0.04 2.28 2.18 2yroA19 PRO 18 HB3 0.02 -0.03 0.09 -0.04 2.02 2.07 2yroA19 PRO 18 HG2 0.00 0.03 0.12 -0.04 2.03 2.15 2yroA19 PRO 18 HG3 0.00 0.02 0.09 -0.04 2.03 2.11 2yroA19 PRO 18 HD2 0.01 0.13 0.33 -0.04 3.68 4.11 2yroA19 PRO 18 HD3 0.01 0.06 0.24 -0.04 3.65 3.92 2yroA19 PHE 19 H 0.16 0.62 0.40 -0.55 8.34 8.97 2yroA19 PHE 19 HA -0.02 0.20 0.82 -0.75 4.62 4.86 2yroA19 PHE 19 HB2 -0.04 0.05 0.10 -0.04 3.15 3.23 2yroA19 PHE 19 HB3 -0.02 -0.02 0.31 -0.04 3.06 3.28 2yroA19 PHE 19 HD2 -0.02 -0.00 0.02 -0.04 7.28 7.24 2yroA19 PHE 19 HE2 -0.02 0.02 -0.04 -0.04 7.38 7.30 2yroA19 PHE 19 HZ -0.01 0.01 -0.04 -0.04 7.32 7.24 2yroA19 ALA 20 H -0.21 0.34 0.19 -0.55 8.40 8.18 2yroA19 ALA 20 HA -0.29 0.26 1.04 -0.75 4.34 4.60 2yroA19 ALA 20 HB3 -0.10 -0.01 0.00 -0.04 1.41 1.26 2yroA19 ALA 21 H -0.49 0.56 0.19 -0.55 8.40 8.11 2yroA19 ALA 21 HA -0.19 0.10 0.81 -0.75 4.34 4.31 2yroA19 ALA 21 HB3 -0.36 0.02 -0.03 -0.04 1.41 1.00 2yroA19 ARG 22 H -0.08 0.12 0.15 -0.55 8.46 8.09 2yroA19 ARG 22 HA -0.05 0.12 0.80 -0.75 4.34 4.46 2yroA19 ARG 22 HB2 -0.03 -0.00 0.01 -0.04 1.90 1.84 2yroA19 ARG 22 HB3 -0.02 0.11 -0.05 -0.04 1.80 1.80 2yroA19 ARG 22 HG2 -0.03 -0.10 -0.14 -0.04 1.67 1.35 2yroA19 ARG 22 HG3 -0.06 -0.08 -0.07 -0.04 1.67 1.42 2yroA19 ARG 22 HD2 -0.03 0.03 -0.02 -0.04 3.22 3.17 2yroA19 ARG 22 HD3 -0.02 0.03 -0.04 -0.04 3.22 3.15 2yroA19 LEU 23 H -0.01 0.70 0.31 -0.55 8.37 8.83 2yroA19 LEU 23 HA 0.02 0.07 0.79 -0.75 4.35 4.48 2yroA19 LEU 23 HB2 0.02 0.16 0.19 -0.04 1.64 1.97 2yroA19 LEU 23 HB3 0.03 -0.08 0.10 -0.04 1.64 1.64 2yroA19 LEU 23 HG 0.01 0.08 -0.00 -0.04 1.64 1.69 2yroA19 LEU 23 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.88 2yroA19 LEU 23 HD23 0.05 -0.00 -0.10 -0.04 0.89 0.79 2yroA19 ASN 24 H 0.03 0.14 0.17 -0.55 8.53 8.32 2yroA19 ASN 24 HA 0.02 0.02 0.32 -0.75 4.76 4.36 2yroA19 ASN 24 HB2 0.03 -0.03 0.11 -0.04 2.88 2.96 2yroA19 ASN 24 HB3 0.02 0.01 0.04 -0.04 2.79 2.83 2yroA19 ASN 24 HD21 0.02 0.00 0.06 -0.04 7.03 7.08 2yroA19 ASN 24 HD22 0.02 0.00 0.05 -0.04 7.74 7.78 2yroA19 THR 25 H 0.03 0.02 -0.39 -0.55 8.28 7.39 2yroA19 THR 25 HA 0.02 0.21 0.89 -0.75 4.39 4.76 2yroA19 THR 25 HB 0.02 0.11 -0.04 -0.04 4.32 4.37 2yroA19 THR 25 HG23 0.02 -0.02 -0.12 -0.04 1.22 1.06 2yroA19 PRO 26 HA 0.02 0.06 0.34 -0.51 4.44 4.36 2yroA19 PRO 26 HB2 0.02 0.10 -0.14 -0.04 2.28 2.22 2yroA19 PRO 26 HB3 0.02 -0.03 -0.06 -0.04 2.02 1.91 2yroA19 PRO 26 HG2 0.02 -0.01 0.13 -0.04 2.03 2.13 2yroA19 PRO 26 HG3 0.01 0.01 0.10 -0.04 2.03 2.11 2yroA19 PRO 26 HD2 0.02 0.05 0.20 -0.04 3.68 3.90 2yroA19 PRO 26 HD3 0.02 0.14 0.18 -0.04 3.65 3.94 2yroA19 MET 27 H 0.03 0.40 0.23 -0.55 8.47 8.58 2yroA19 MET 27 HA 0.03 0.04 0.37 -0.75 4.52 4.19 2yroA19 MET 27 HB2 0.03 -0.09 0.12 -0.04 2.15 2.17 2yroA19 MET 27 HB3 0.02 0.03 0.11 -0.04 2.03 2.16 2yroA19 MET 27 HG2 0.04 0.23 0.10 -0.04 2.63 2.96 2yroA19 MET 27 HG3 0.07 0.05 -0.26 -0.04 2.56 2.38 2yroA19 MET 27 HE3 0.12 -0.03 0.05 -0.04 2.10 2.19 2yroA19 GLY 28 H 0.03 0.16 0.13 -0.55 8.43 8.21 2yroA19 GLY 28 HA2 0.03 0.04 0.26 -0.51 4.01 3.84 2yroA19 GLY 28 HA3 0.00 0.10 0.38 -0.51 4.01 3.98 2yroA19 PRO 29 HA -0.10 -0.05 0.52 -0.51 4.44 4.31 2yroA19 PRO 29 HB2 -0.04 0.10 -0.02 -0.04 2.28 2.28 2yroA19 PRO 29 HB3 -0.09 -0.06 0.11 -0.04 2.02 1.93 2yroA19 PRO 29 HG2 -0.03 0.08 0.10 -0.04 2.03 2.14 2yroA19 PRO 29 HG3 -0.06 0.05 0.09 -0.04 2.03 2.07 2yroA19 PRO 29 HD2 -0.03 0.19 0.13 -0.04 3.68 3.93 2yroA19 PRO 29 HD3 -0.08 0.06 0.15 -0.04 3.65 3.74 2yroA19 GLY 30 H -0.14 0.70 0.39 -0.55 8.43 8.83 2yroA19 GLY 30 HA2 0.17 0.02 0.42 -0.51 4.01 4.11 2yroA19 GLY 30 HA3 0.07 0.12 0.52 -0.51 4.01 4.21 2yroA19 ARG 31 H 0.01 0.17 -1.07 -0.55 8.46 7.02 2yroA19 ARG 31 HA 0.02 0.04 0.45 -0.75 4.34 4.09 2yroA19 ARG 31 HB2 0.02 0.06 -0.10 -0.04 1.90 1.84 2yroA19 ARG 31 HB3 0.01 -0.02 0.08 -0.04 1.80 1.83 2yroA19 ARG 31 HG2 0.01 -0.08 -0.09 -0.04 1.67 1.46 2yroA19 ARG 31 HG3 -0.04 0.06 -0.51 -0.04 1.67 1.13 2yroA19 ARG 31 HD2 0.00 0.01 -0.34 -0.04 3.22 2.85 2yroA19 ARG 31 HD3 0.02 -0.03 -0.25 -0.04 3.22 2.92 2yroA19 THR 32 H -0.15 0.50 0.28 -0.55 8.28 8.37 2yroA19 THR 32 HA -0.07 0.23 0.90 -0.75 4.39 4.70 2yroA19 THR 32 HB -0.96 0.04 0.25 -0.04 4.32 3.61 2yroA19 THR 32 HG23 -0.31 -0.03 -0.21 -0.04 1.22 0.62 2yroA19 VAL 33 H -0.11 0.68 0.31 -0.55 8.24 8.57 2yroA19 VAL 33 HA -0.21 0.22 1.18 -0.75 4.13 4.57 2yroA19 VAL 33 HB -0.04 -0.03 0.25 -0.04 2.12 2.26 2yroA19 VAL 33 HG13 -0.02 0.04 -0.06 -0.04 0.97 0.88 2yroA19 VAL 33 HG23 -0.04 0.00 -0.16 -0.04 0.95 0.72 2yroA19 VAL 34 H -0.26 0.50 0.32 -0.55 8.24 8.24 2yroA19 VAL 34 HA -0.06 0.33 1.03 -0.75 4.13 4.67 2yroA19 VAL 34 HB 0.04 -0.05 -0.01 -0.04 2.12 2.06 2yroA19 VAL 34 HG13 -0.24 -0.03 -0.16 -0.04 0.97 0.50 2yroA19 VAL 34 HG23 0.13 0.03 -0.01 -0.04 0.95 1.05 2yroA19 VAL 35 H -0.01 0.32 0.24 -0.55 8.24 8.25 2yroA19 VAL 35 HA -0.06 0.17 1.03 -0.75 4.13 4.52 2yroA19 VAL 35 HB 0.03 -0.11 0.24 -0.04 2.12 2.24 2yroA19 VAL 35 HG13 -0.08 0.01 -0.14 -0.04 0.97 0.73 2yroA19 VAL 35 HG23 0.03 0.04 -0.20 -0.04 0.95 0.78 2yroA19 LYS 36 H -0.11 0.45 0.28 -0.55 8.42 8.49 2yroA19 LYS 36 HA -0.34 0.12 0.83 -0.75 4.32 4.18 2yroA19 LYS 36 HB2 -0.06 0.07 0.27 -0.04 1.87 2.12 2yroA19 LYS 36 HB3 -0.02 0.04 0.06 -0.04 1.79 1.83 2yroA19 LYS 36 HG2 0.08 -0.00 -0.04 -0.04 1.46 1.46 2yroA19 LYS 36 HG3 0.05 -0.03 -0.02 -0.04 1.46 1.42 2yroA19 LYS 36 HD2 0.08 -0.04 -0.05 -0.04 1.69 1.64 2yroA19 LYS 36 HD3 0.19 0.08 -0.03 -0.04 1.68 1.88 2yroA19 LYS 36 HE2 0.16 -0.02 -0.08 -0.04 2.99 3.01 2yroA19 LYS 36 HE3 0.12 -0.02 -0.09 -0.04 2.99 2.96 2yroA19 GLY 37 H -0.93 0.47 0.40 -0.55 8.43 7.82 2yroA19 GLY 37 HA2 -0.30 0.09 0.60 -0.51 4.01 3.90 2yroA19 GLY 37 HA3 -0.54 -0.03 0.29 -0.51 4.01 3.22 2yroA19 GLU 38 H -0.15 0.48 0.22 -0.55 8.60 8.60 2yroA19 GLU 38 HA -0.13 0.16 0.94 -0.75 4.29 4.51 2yroA19 GLU 38 HB2 -0.06 0.02 -0.00 -0.04 2.09 2.01 2yroA19 GLU 38 HB3 -0.03 0.05 -0.08 -0.04 1.99 1.88 2yroA19 GLU 38 HG2 0.05 -0.02 -0.18 -0.04 2.34 2.15 2yroA19 GLU 38 HG3 -0.17 0.17 -0.26 -0.04 2.34 2.04 2yroA19 VAL 39 H 0.06 0.58 0.35 -0.55 8.24 8.68 2yroA19 VAL 39 HA -0.05 0.02 0.75 -0.75 4.13 4.08 2yroA19 VAL 39 HB 0.01 0.01 0.30 -0.04 2.12 2.41 2yroA19 VAL 39 HG13 -0.03 0.00 -0.09 -0.04 0.97 0.81 2yroA19 VAL 39 HG23 -0.13 -0.01 -0.03 -0.04 0.95 0.75 2yroA19 ASN 40 H -0.00 0.25 0.29 -0.55 8.53 8.52 2yroA19 ASN 40 HA 0.01 0.12 0.57 -0.75 4.76 4.70 2yroA19 ASN 40 HB2 0.02 0.19 0.16 -0.04 2.88 3.21 2yroA19 ASN 40 HB3 0.02 -0.10 -0.04 -0.04 2.79 2.62 2yroA19 ASN 40 HD21 0.02 0.16 -0.19 -0.04 7.03 6.98 2yroA19 ASN 40 HD22 0.05 0.01 -0.28 -0.04 7.74 7.48 2yroA19 ALA 41 H 0.01 0.17 0.13 -0.55 8.40 8.17 2yroA19 ALA 41 HA 0.02 0.19 0.07 -0.75 4.34 3.87 2yroA19 ALA 41 HB3 0.01 0.03 0.06 -0.04 1.41 1.48 2yroA19 ASN 42 H 0.01 0.03 -0.22 -0.55 8.53 7.81 2yroA19 ASN 42 HA 0.02 0.25 0.68 -0.75 4.76 4.95 2yroA19 ASN 42 HB2 0.01 0.00 0.17 -0.04 2.88 3.03 2yroA19 ASN 42 HB3 0.01 0.03 0.03 -0.04 2.79 2.82 2yroA19 ASN 42 HD21 0.01 0.03 0.01 -0.04 7.03 7.04 2yroA19 ASN 42 HD22 0.01 0.00 -0.00 -0.04 7.74 7.71 2yroA19 ALA 43 H 0.03 0.50 -0.75 -0.55 8.40 7.63 2yroA19 ALA 43 HA 0.02 0.00 0.60 -0.75 4.34 4.21 2yroA19 ALA 43 HB3 0.03 -0.03 0.07 -0.04 1.41 1.44 2yroA19 LYS 44 H 0.02 0.10 0.20 -0.55 8.42 8.19 2yroA19 LYS 44 HA 0.01 0.16 0.57 -0.75 4.32 4.31 2yroA19 LYS 44 HB2 0.00 0.07 0.14 -0.04 1.87 2.04 2yroA19 LYS 44 HB3 -0.00 -0.04 0.17 -0.04 1.79 1.88 2yroA19 LYS 44 HG2 -0.02 0.01 0.01 -0.04 1.46 1.42 2yroA19 LYS 44 HG3 -0.02 -0.07 -0.01 -0.04 1.46 1.32 2yroA19 LYS 44 HD2 -0.00 0.05 0.01 -0.04 1.69 1.71 2yroA19 LYS 44 HD3 -0.01 0.02 0.02 -0.04 1.68 1.66 2yroA19 LYS 44 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 2yroA19 LYS 44 HE3 -0.01 -0.05 0.04 -0.04 2.99 2.93 2yroA19 SER 45 H 0.02 0.11 0.11 -0.55 8.46 8.15 2yroA19 SER 45 HA -0.02 0.01 0.35 -0.75 4.49 4.07 2yroA19 SER 45 HB2 -0.19 0.39 0.14 -0.04 3.95 4.25 2yroA19 SER 45 HB3 -0.08 0.02 0.06 -0.04 3.93 3.89 2yroA19 PHE 46 H -0.41 0.17 0.05 -0.55 8.34 7.61 2yroA19 PHE 46 HA -0.10 0.04 1.07 -0.75 4.62 4.88 2yroA19 PHE 46 HB2 -0.14 0.16 0.13 -0.04 3.15 3.26 2yroA19 PHE 46 HB3 -0.15 -0.15 -0.07 -0.04 3.06 2.65 2yroA19 PHE 46 HD2 -0.30 -0.01 -0.18 -0.04 7.28 6.74 2yroA19 PHE 46 HE2 -0.85 0.03 -0.15 -0.04 7.38 6.36 2yroA19 PHE 46 HZ -4.16 0.00 -0.12 -0.04 7.32 3.00 2yroA19 ASN 47 H 0.09 0.67 0.41 -0.55 8.53 9.16 2yroA19 ASN 47 HA -0.22 0.21 0.80 -0.75 4.76 4.80 2yroA19 ASN 47 HB2 -0.04 -0.02 -0.09 -0.04 2.88 2.69 2yroA19 ASN 47 HB3 -0.10 0.10 -0.22 -0.04 2.79 2.53 2yroA19 ASN 47 HD21 0.02 -0.06 -0.20 -0.04 7.03 6.74 2yroA19 ASN 47 HD22 -0.02 0.06 -0.27 -0.04 7.74 7.47 2yroA19 VAL 48 H -0.09 0.52 0.16 -0.55 8.24 8.27 2yroA19 VAL 48 HA 0.07 0.11 1.11 -0.75 4.13 4.66 2yroA19 VAL 48 HB 0.03 0.01 0.22 -0.04 2.12 2.34 2yroA19 VAL 48 HG13 0.05 0.04 -0.12 -0.04 0.97 0.90 2yroA19 VAL 48 HG23 0.13 0.02 -0.13 -0.04 0.95 0.93 2yroA19 ASP 49 H 0.07 0.23 0.09 -0.55 8.40 8.24 2yroA19 ASP 49 HA 0.13 0.11 0.85 -0.75 4.63 4.97 2yroA19 ASP 49 HB2 0.05 -0.04 0.10 -0.04 2.71 2.78 2yroA19 ASP 49 HB3 0.09 -0.01 -0.03 -0.04 2.70 2.71 2yroA19 LEU 50 H -0.02 0.60 0.37 -0.55 8.37 8.78 2yroA19 LEU 50 HA -0.05 0.11 0.98 -0.75 4.35 4.64 2yroA19 LEU 50 HB2 -0.08 0.04 0.06 -0.04 1.64 1.61 2yroA19 LEU 50 HB3 -0.17 0.01 0.34 -0.04 1.64 1.79 2yroA19 LEU 50 HG -0.12 0.00 -0.16 -0.04 1.64 1.32 2yroA19 LEU 50 HD13 -0.05 0.03 0.01 -0.04 0.93 0.88 2yroA19 LEU 50 HD23 -0.30 -0.02 0.01 -0.04 0.89 0.54 2yroA19 LEU 51 H -0.07 0.28 0.17 -0.55 8.37 8.21 2yroA19 LEU 51 HA -0.21 0.10 1.01 -0.75 4.35 4.49 2yroA19 LEU 51 HB2 -0.10 -0.04 -0.22 -0.04 1.64 1.23 2yroA19 LEU 51 HB3 -0.11 -0.02 -0.36 -0.04 1.64 1.10 2yroA19 LEU 51 HG -0.05 0.03 -0.23 -0.04 1.64 1.35 2yroA19 LEU 51 HD13 -0.05 0.02 -0.30 -0.04 0.93 0.55 2yroA19 LEU 51 HD23 -0.04 0.01 -0.19 -0.04 0.89 0.63 2yroA19 ALA 52 H -0.17 0.29 0.15 -0.55 8.40 8.12 2yroA19 ALA 52 HA -0.02 -0.04 1.09 -0.75 4.34 4.62 2yroA19 ALA 52 HB3 0.05 0.08 -0.10 -0.04 1.41 1.40 2yroA19 GLY 53 H -0.00 0.13 0.29 -0.55 8.43 8.30 2yroA19 GLY 53 HA2 -0.02 0.14 0.49 -0.51 4.01 4.11 2yroA19 GLY 53 HA3 -0.01 0.11 0.38 -0.51 4.01 3.98 2yroA19 LYS 54 H 0.02 -0.10 -0.88 -0.55 8.42 6.91 2yroA19 LYS 54 HA 0.02 0.28 0.85 -0.75 4.32 4.71 2yroA19 LYS 54 HB2 0.04 0.05 0.02 -0.04 1.87 1.95 2yroA19 LYS 54 HB3 0.07 -0.13 0.09 -0.04 1.79 1.77 2yroA19 LYS 54 HG2 0.03 -0.02 -0.03 -0.04 1.46 1.40 2yroA19 LYS 54 HG3 0.02 0.03 -0.09 -0.04 1.46 1.39 2yroA19 LYS 54 HD2 0.02 0.04 0.02 -0.04 1.69 1.73 2yroA19 LYS 54 HD3 0.02 0.03 0.00 -0.04 1.68 1.69 2yroA19 LYS 54 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 2yroA19 LYS 54 HE3 0.01 0.03 0.01 -0.04 2.99 2.99 2yroA19 SER 55 H 0.05 0.00 0.05 -0.55 8.46 8.01 2yroA19 SER 55 HA 0.01 0.31 0.84 -0.75 4.49 4.90 2yroA19 SER 55 HB2 0.10 -0.07 0.07 -0.04 3.95 4.00 2yroA19 SER 55 HB3 0.03 0.03 0.16 -0.04 3.93 4.11 2yroA19 LYS 56 H -0.01 0.14 -0.18 -0.55 8.42 7.81 2yroA19 LYS 56 HA -0.04 0.11 0.31 -0.75 4.32 3.94 2yroA19 LYS 56 HB2 -0.02 0.09 -0.23 -0.04 1.87 1.67 2yroA19 LYS 56 HB3 -0.02 -0.02 0.15 -0.04 1.79 1.86 2yroA19 LYS 56 HG2 -0.01 0.00 -0.14 -0.04 1.46 1.27 2yroA19 LYS 56 HG3 -0.01 0.03 -0.08 -0.04 1.46 1.35 2yroA19 LYS 56 HD2 -0.02 -0.02 -0.05 -0.04 1.69 1.56 2yroA19 LYS 56 HD3 -0.03 -0.00 -0.05 -0.04 1.68 1.56 2yroA19 LYS 56 HE2 -0.02 0.04 -0.06 -0.04 2.99 2.91 2yroA19 LYS 56 HE3 -0.02 0.01 -0.05 -0.04 2.99 2.89 2yroA19 ASP 57 H -0.10 -0.04 -0.22 -0.55 8.40 7.48 2yroA19 ASP 57 HA -0.15 0.23 0.99 -0.75 4.63 4.95 2yroA19 ASP 57 HB2 -0.02 0.06 -0.04 -0.04 2.71 2.67 2yroA19 ASP 57 HB3 -0.42 -0.07 0.04 -0.04 2.70 2.21 2yroA19 ILE 58 H -0.16 0.29 0.17 -0.55 8.25 8.00 2yroA19 ILE 58 HA -0.20 0.03 0.51 -0.75 4.18 3.77 2yroA19 ILE 58 HB -0.13 -0.02 0.20 -0.04 1.89 1.90 2yroA19 ILE 58 HG12 -0.05 -0.01 -0.20 -0.04 1.49 1.19 2yroA19 ILE 58 HG13 -0.06 0.01 -0.04 -0.04 1.21 1.07 2yroA19 ILE 58 HG23 -0.02 -0.02 -0.29 -0.04 0.93 0.57 2yroA19 ILE 58 HD13 -0.08 0.00 -0.07 -0.04 0.88 0.70 2yroA19 ALA 59 H -0.33 0.37 0.50 -0.55 8.40 8.40 2yroA19 ALA 59 HA -0.21 0.02 0.50 -0.75 4.34 3.90 2yroA19 ALA 59 HB3 -0.13 0.00 0.12 -0.04 1.41 1.36 2yroA19 LEU 60 H -0.20 0.42 0.22 -0.55 8.37 8.27 2yroA19 LEU 60 HA -0.26 0.18 0.86 -0.75 4.35 4.37 2yroA19 LEU 60 HB2 -0.56 0.03 -0.07 -0.04 1.64 1.01 2yroA19 LEU 60 HB3 -0.45 -0.02 0.11 -0.04 1.64 1.23 2yroA19 LEU 60 HG -0.24 -0.02 -0.27 -0.04 1.64 1.07 2yroA19 LEU 60 HD13 -0.59 0.02 -0.01 -0.04 0.93 0.31 2yroA19 LEU 60 HD23 -0.24 0.01 -0.07 -0.04 0.89 0.55 2yroA19 HIS 61 H -0.11 0.44 0.22 -0.55 8.41 8.41 2yroA19 HIS 61 HA -0.00 0.22 1.02 -0.75 4.63 5.12 2yroA19 HIS 61 HB2 0.15 -0.06 -0.10 -0.04 3.26 3.22 2yroA19 HIS 61 HB3 0.27 0.16 0.01 -0.04 3.20 3.59 2yroA19 HIS 61 HD2 0.16 -0.07 -0.14 -0.04 6.97 6.87 2yroA19 HIS 61 HE1 -0.01 -0.00 -0.20 -0.04 7.75 7.49 2yroA19 LEU 62 H -0.14 0.40 0.16 -0.55 8.37 8.24 2yroA19 LEU 62 HA -0.03 0.25 1.10 -0.75 4.35 4.92 2yroA19 LEU 62 HB2 0.06 -0.02 0.18 -0.04 1.64 1.82 2yroA19 LEU 62 HB3 0.36 0.04 0.01 -0.04 1.64 2.01 2yroA19 LEU 62 HG -0.05 -0.11 -0.19 -0.04 1.64 1.25 2yroA19 LEU 62 HD13 0.12 0.01 -0.07 -0.04 0.93 0.95 2yroA19 LEU 62 HD23 0.23 0.02 -0.06 -0.04 0.89 1.04 2yroA19 ASN 63 H -0.21 0.52 0.13 -0.55 8.53 8.42 2yroA19 ASN 63 HA -0.40 0.16 1.13 -0.75 4.76 4.89 2yroA19 ASN 63 HB2 -0.24 -0.11 -0.02 -0.04 2.88 2.47 2yroA19 ASN 63 HB3 -0.26 -0.05 0.04 -0.04 2.79 2.48 2yroA19 ASN 63 HD21 -0.30 0.41 0.03 -0.04 7.03 7.13 2yroA19 ASN 63 HD22 -0.20 -0.12 -0.15 -0.04 7.74 7.23 2yroA19 PRO 64 HA -0.54 0.00 0.58 -0.51 4.44 3.97 2yroA19 PRO 64 HB2 -0.38 -0.01 -0.02 -0.04 2.28 1.83 2yroA19 PRO 64 HB3 -0.83 0.02 0.05 -0.04 2.02 1.22 2yroA19 PRO 64 HG2 -2.61 -0.09 -0.04 -0.04 2.03 -0.75 2yroA19 PRO 64 HG3 -1.98 0.01 -0.06 -0.04 2.03 -0.04 2yroA19 PRO 64 HD2 -0.91 0.30 0.19 -0.04 3.68 3.22 2yroA19 PRO 64 HD3 -0.70 0.12 -0.10 -0.04 3.65 2.93 2yroA19 ARG 65 H 0.03 0.24 0.16 -0.55 8.46 8.35 2yroA19 ARG 65 HA -0.13 0.06 0.79 -0.75 4.34 4.30 2yroA19 ARG 65 HB2 -0.20 -0.08 0.18 -0.04 1.90 1.76 2yroA19 ARG 65 HB3 -0.13 -0.12 0.06 -0.04 1.80 1.57 2yroA19 ARG 65 HG2 -0.14 0.04 -0.04 -0.04 1.67 1.49 2yroA19 ARG 65 HG3 -0.16 0.06 -0.66 -0.04 1.67 0.87 2yroA19 ARG 65 HD2 -0.09 -0.05 -0.19 -0.04 3.22 2.86 2yroA19 ARG 65 HD3 -0.10 -0.08 -0.08 -0.04 3.22 2.93 2yroA19 LEU 66 H -0.00 0.37 0.27 -0.55 8.37 8.46 2yroA19 LEU 66 HA 0.20 0.16 0.73 -0.75 4.35 4.69 2yroA19 LEU 66 HB2 0.08 0.23 0.13 -0.04 1.64 2.04 2yroA19 LEU 66 HB3 0.14 0.07 0.03 -0.04 1.64 1.83 2yroA19 LEU 66 HG 0.26 -0.17 -0.20 -0.04 1.64 1.49 2yroA19 LEU 66 HD13 0.11 0.03 -0.27 -0.04 0.93 0.76 2yroA19 LEU 66 HD23 0.30 -0.00 -0.26 -0.04 0.89 0.88 2yroA19 ASN 67 H -0.04 0.12 0.13 -0.55 8.53 8.19 2yroA19 ASN 67 HA -0.02 0.10 0.38 -0.75 4.76 4.47 2yroA19 ASN 67 HB2 -0.04 0.03 0.15 -0.04 2.88 2.97 2yroA19 ASN 67 HB3 -0.07 -0.09 0.05 -0.04 2.79 2.64 2yroA19 ASN 67 HD21 -0.03 -0.02 0.02 -0.04 7.03 6.95 2yroA19 ASN 67 HD22 -0.03 0.01 -0.01 -0.04 7.74 7.67 2yroA19 ILE 68 H -0.13 -0.05 -0.39 -0.55 8.25 7.13 2yroA19 ILE 68 HA -0.07 0.27 0.77 -0.75 4.18 4.40 2yroA19 ILE 68 HB -0.07 0.04 0.11 -0.04 1.89 1.93 2yroA19 ILE 68 HG12 -0.14 -0.01 -0.33 -0.04 1.49 0.97 2yroA19 ILE 68 HG13 -0.08 0.02 -0.08 -0.04 1.21 1.04 2yroA19 ILE 68 HG23 -0.05 0.01 -0.31 -0.04 0.93 0.53 2yroA19 ILE 68 HD13 -0.08 -0.03 -0.11 -0.04 0.88 0.61 2yroA19 LYS 69 H -0.26 0.20 -0.36 -0.55 8.42 7.44 2yroA19 LYS 69 HA -1.58 0.15 0.42 -0.75 4.32 2.56 2yroA19 LYS 69 HB2 -0.18 0.15 -0.21 -0.04 1.87 1.59 2yroA19 LYS 69 HB3 -0.30 -0.09 0.20 -0.04 1.79 1.56 2yroA19 LYS 69 HG2 0.25 0.02 0.07 -0.04 1.46 1.76 2yroA19 LYS 69 HG3 -0.04 0.08 -0.00 -0.04 1.46 1.46 2yroA19 LYS 69 HD2 0.08 0.03 -0.01 -0.04 1.69 1.75 2yroA19 LYS 69 HD3 -0.01 0.00 -0.11 -0.04 1.68 1.53 2yroA19 LYS 69 HE2 0.09 -0.06 0.04 -0.04 2.99 3.01 2yroA19 LYS 69 HE3 0.15 0.05 0.06 -0.04 2.99 3.21 2yroA19 ALA 70 H -0.44 0.02 -0.18 -0.55 8.40 7.26 2yroA19 ALA 70 HA -0.14 0.17 0.74 -0.75 4.34 4.36 2yroA19 ALA 70 HB3 -0.11 -0.00 -0.09 -0.04 1.41 1.16 2yroA19 PHE 71 H 0.12 0.19 0.06 -0.55 8.34 8.16 2yroA19 PHE 71 HA 0.09 0.06 0.93 -0.75 4.62 4.95 2yroA19 PHE 71 HB2 0.23 0.03 -0.07 -0.04 3.15 3.31 2yroA19 PHE 71 HB3 0.10 0.00 0.08 -0.04 3.06 3.20 2yroA19 PHE 71 HD2 0.16 0.08 -0.37 -0.04 7.28 7.11 2yroA19 PHE 71 HE2 0.06 -0.01 -0.10 -0.04 7.38 7.29 2yroA19 PHE 71 HZ 0.17 -0.02 -0.10 -0.04 7.32 7.33 2yroA19 VAL 72 H 0.02 0.40 0.07 -0.55 8.24 8.17 2yroA19 VAL 72 HA 0.13 0.22 0.78 -0.75 4.13 4.51 2yroA19 VAL 72 HB -0.03 0.21 0.17 -0.04 2.12 2.43 2yroA19 VAL 72 HG13 0.04 -0.02 -0.09 -0.04 0.97 0.86 2yroA19 VAL 72 HG23 -0.02 -0.04 -0.13 -0.04 0.95 0.72 2yroA19 ARG 73 H 0.17 0.22 0.27 -0.55 8.46 8.57 2yroA19 ARG 73 HA 0.21 0.19 0.96 -0.75 4.34 4.95 2yroA19 ARG 73 HB2 0.55 -0.00 0.00 -0.04 1.90 2.41 2yroA19 ARG 73 HB3 0.27 0.02 -0.17 -0.04 1.80 1.87 2yroA19 ARG 73 HG2 0.15 0.07 0.14 -0.04 1.67 1.99 2yroA19 ARG 73 HG3 0.19 -0.00 0.10 -0.04 1.67 1.92 2yroA19 ARG 73 HD2 0.03 -0.02 -0.09 -0.04 3.22 3.10 2yroA19 ARG 73 HD3 0.00 0.01 -0.00 -0.04 3.22 3.20 2yroA19 ASN 74 H 0.30 0.67 0.34 -0.55 8.53 9.30 2yroA19 ASN 74 HA 0.53 0.17 0.54 -0.75 4.76 5.24 2yroA19 ASN 74 HB2 0.28 0.03 -0.38 -0.04 2.88 2.76 2yroA19 ASN 74 HB3 0.53 -0.01 -0.16 -0.04 2.79 3.10 2yroA19 ASN 74 HD21 0.29 -0.00 -0.20 -0.04 7.03 7.08 2yroA19 ASN 74 HD22 0.48 0.08 -0.38 -0.04 7.74 7.88 2yroA19 SER 75 H 0.47 0.16 0.19 -0.55 8.46 8.74 2yroA19 SER 75 HA 0.18 0.11 0.74 -0.75 4.49 4.77 2yroA19 SER 75 HB2 0.17 0.08 -0.07 -0.04 3.95 4.10 2yroA19 SER 75 HB3 0.26 -0.06 0.06 -0.04 3.93 4.14 2yroA19 PHE 76 H -0.14 0.28 0.02 -0.55 8.34 7.95 2yroA19 PHE 76 HA -0.81 0.27 0.89 -0.75 4.62 4.22 2yroA19 PHE 76 HB2 -2.21 -0.01 -0.10 -0.04 3.15 0.79 2yroA19 PHE 76 HB3 -0.71 -0.07 0.16 -0.04 3.06 2.40 2yroA19 PHE 76 HD2 -1.62 0.01 -0.17 -0.04 7.28 5.46 2yroA19 PHE 76 HE2 -0.32 0.04 -0.19 -0.04 7.38 6.87 2yroA19 PHE 76 HZ -0.11 0.11 -0.14 -0.04 7.32 7.14 2yroA19 LEU 77 H -0.42 0.64 0.17 -0.55 8.37 8.22 2yroA19 LEU 77 HA -0.26 0.11 0.97 -0.75 4.35 4.41 2yroA19 LEU 77 HB2 -0.09 0.08 0.03 -0.04 1.64 1.62 2yroA19 LEU 77 HB3 -0.03 -0.03 0.01 -0.04 1.64 1.55 2yroA19 LEU 77 HG -0.02 -0.06 -0.34 -0.04 1.64 1.18 2yroA19 LEU 77 HD13 0.14 -0.01 -0.10 -0.04 0.93 0.92 2yroA19 LEU 77 HD23 0.03 0.07 -0.19 -0.04 0.89 0.77 2yroA19 GLN 78 H -0.20 0.16 0.14 -0.55 8.47 8.03 2yroA19 GLN 78 HA -0.16 0.05 0.32 -0.75 4.36 3.81 2yroA19 GLN 78 HB2 -0.14 0.17 -0.11 -0.04 2.15 2.03 2yroA19 GLN 78 HB3 -0.10 0.03 0.17 -0.04 2.02 2.07 2yroA19 GLN 78 HG2 -0.06 0.02 0.03 -0.04 2.40 2.36 2yroA19 GLN 78 HG3 -0.07 -0.10 -0.07 -0.04 2.39 2.11 2yroA19 GLN 78 HE21 -0.02 -0.03 -0.02 -0.04 6.97 6.86 2yroA19 GLN 78 HE22 -0.02 0.02 -0.02 -0.04 7.69 7.62 2yroA19 GLU 79 H -0.63 0.03 -0.37 -0.55 8.60 7.08 2yroA19 GLU 79 HA -1.10 -0.03 0.16 -0.75 4.29 2.57 2yroA19 GLU 79 HB2 -0.14 0.14 -0.34 -0.04 2.09 1.70 2yroA19 GLU 79 HB3 -0.05 0.00 0.22 -0.04 1.99 2.13 2yroA19 GLU 79 HG2 0.07 -0.01 0.00 -0.04 2.34 2.37 2yroA19 GLU 79 HG3 -0.09 -0.04 -0.09 -0.04 2.34 2.08 2yroA19 SER 80 H -0.99 0.17 -0.45 -0.55 8.46 6.65 2yroA19 SER 80 HA -0.05 0.09 0.81 -0.75 4.49 4.58 2yroA19 SER 80 HB2 -0.16 0.06 0.05 -0.04 3.95 3.86 2yroA19 SER 80 HB3 -0.03 -0.01 -0.01 -0.04 3.93 3.85 2yroA19 TRP 81 H 0.36 0.15 0.12 -0.55 7.97 8.05 2yroA19 TRP 81 HA 0.26 0.16 0.76 -0.75 4.62 5.04 2yroA19 TRP 81 HB2 0.14 0.01 0.14 -0.04 3.23 3.48 2yroA19 TRP 81 HB3 0.12 0.03 -0.05 -0.04 3.23 3.29 2yroA19 TRP 81 HD1 0.20 0.04 -0.04 -0.04 7.22 7.37 2yroA19 TRP 81 HE1 -0.67 0.01 -0.10 -0.04 10.20 9.40 2yroA19 TRP 81 HE3 0.13 0.01 -0.21 -0.04 7.59 7.48 2yroA19 TRP 81 HZ2 -0.66 0.01 -0.12 -0.04 7.44 6.63 2yroA19 TRP 81 HZ3 -0.08 -0.00 -0.40 -0.04 7.13 6.61 2yroA19 TRP 81 HH2 -0.77 -0.01 -0.17 -0.04 7.19 6.19 2yroA19 GLY 82 H 0.36 0.34 0.29 -0.55 8.43 8.88 2yroA19 GLY 82 HA2 0.15 0.11 0.42 -0.51 4.01 4.18 2yroA19 GLY 82 HA3 0.20 -0.06 0.48 -0.51 4.01 4.12 2yroA19 GLU 83 H 0.15 0.13 0.19 -0.55 8.60 8.52 2yroA19 GLU 83 HA 0.10 0.18 0.99 -0.75 4.29 4.81 2yroA19 GLU 83 HB2 0.06 -0.06 0.16 -0.04 2.09 2.21 2yroA19 GLU 83 HB3 0.05 0.10 0.01 -0.04 1.99 2.11 2yroA19 GLU 83 HG2 0.06 0.05 0.05 -0.04 2.34 2.45 2yroA19 GLU 83 HG3 0.06 -0.03 -0.10 -0.04 2.34 2.23 2yroA19 GLU 84 H 0.07 0.13 0.16 -0.55 8.60 8.41 2yroA19 GLU 84 HA 0.11 0.35 0.85 -0.75 4.29 4.85 2yroA19 GLU 84 HB2 0.02 -0.00 0.02 -0.04 2.09 2.09 2yroA19 GLU 84 HB3 0.04 -0.03 0.07 -0.04 1.99 2.02 2yroA19 GLU 84 HG2 0.08 0.01 -0.17 -0.04 2.34 2.22 2yroA19 GLU 84 HG3 0.06 -0.00 -0.14 -0.04 2.34 2.22 2yroA19 GLU 85 H 0.07 0.22 0.29 -0.55 8.60 8.63 2yroA19 GLU 85 HA 0.02 0.08 0.56 -0.75 4.29 4.20 2yroA19 GLU 85 HB2 0.02 0.12 -0.24 -0.04 2.09 1.95 2yroA19 GLU 85 HB3 0.02 0.02 -0.01 -0.04 1.99 1.97 2yroA19 GLU 85 HG2 0.01 -0.04 -0.13 -0.04 2.34 2.14 2yroA19 GLU 85 HG3 0.01 0.01 0.07 -0.04 2.34 2.39 2yroA19 ARG 86 H 0.01 0.19 0.06 -0.55 8.46 8.18 2yroA19 ARG 86 HA 0.05 0.30 0.94 -0.75 4.34 4.88 2yroA19 ARG 86 HB2 0.00 -0.02 0.10 -0.04 1.90 1.94 2yroA19 ARG 86 HB3 0.00 0.02 0.05 -0.04 1.80 1.84 2yroA19 ARG 86 HG2 0.02 -0.03 -0.19 -0.04 1.67 1.43 2yroA19 ARG 86 HG3 0.02 -0.02 -0.39 -0.04 1.67 1.24 2yroA19 ARG 86 HD2 -0.02 0.01 -0.07 -0.04 3.22 3.10 2yroA19 ARG 86 HD3 -0.03 -0.02 -0.10 -0.04 3.22 3.02 2yroA19 ASN 87 H 0.03 0.30 0.00 -0.55 8.53 8.32 2yroA19 ASN 87 HA 0.01 0.10 0.61 -0.75 4.76 4.73 2yroA19 ASN 87 HB2 0.00 0.11 0.01 -0.04 2.88 2.96 2yroA19 ASN 87 HB3 -0.00 -0.06 -0.05 -0.04 2.79 2.64 2yroA19 ASN 87 HD21 -0.01 -0.03 -0.03 -0.04 7.03 6.91 2yroA19 ASN 87 HD22 -0.01 -0.00 -0.08 -0.04 7.74 7.60 2yroA19 ILE 88 H 0.03 0.28 0.16 -0.55 8.25 8.17 2yroA19 ILE 88 HA -0.00 0.18 0.85 -0.75 4.18 4.46 2yroA19 ILE 88 HB 0.09 0.02 0.10 -0.04 1.89 2.06 2yroA19 ILE 88 HG12 0.11 -0.07 -0.03 -0.04 1.49 1.46 2yroA19 ILE 88 HG13 0.09 0.02 -0.13 -0.04 1.21 1.15 2yroA19 ILE 88 HG23 0.07 -0.02 -0.24 -0.04 0.93 0.69 2yroA19 ILE 88 HD13 0.34 0.00 -0.33 -0.04 0.88 0.85 2yroA19 THR 89 H 0.01 0.21 0.20 -0.55 8.28 8.15 2yroA19 THR 89 HA 0.01 0.08 0.51 -0.75 4.39 4.24 2yroA19 THR 89 HB -0.01 -0.02 0.14 -0.04 4.32 4.40 2yroA19 THR 89 HG23 0.00 -0.01 0.11 -0.04 1.22 1.28 2yroA19 SER 90 H 0.07 0.11 -0.06 -0.55 8.46 8.03 2yroA19 SER 90 HA 0.09 0.11 0.35 -0.75 4.49 4.29 2yroA19 SER 90 HB2 0.04 0.20 -0.23 -0.04 3.95 3.91 2yroA19 SER 90 HB3 0.04 -0.02 -0.17 -0.04 3.93 3.73 2yroA19 PHE 91 H 0.19 0.21 0.05 -0.55 8.34 8.24 2yroA19 PHE 91 HA 0.03 0.15 0.92 -0.75 4.62 4.96 2yroA19 PHE 91 HB2 0.05 0.05 0.07 -0.04 3.15 3.28 2yroA19 PHE 91 HB3 0.05 0.08 0.20 -0.04 3.06 3.34 2yroA19 PHE 91 HD2 0.13 0.09 -0.04 -0.04 7.28 7.42 2yroA19 PHE 91 HE2 0.07 -0.08 -0.23 -0.04 7.38 7.10 2yroA19 PHE 91 HZ -0.06 -0.26 -0.21 -0.04 7.32 6.74 2yroA19 PRO 92 HA -0.08 0.12 0.33 -0.51 4.44 4.30 2yroA19 PRO 92 HB2 -0.23 -0.01 -0.10 -0.04 2.28 1.89 2yroA19 PRO 92 HB3 -0.12 0.09 0.02 -0.04 2.02 1.96 2yroA19 PRO 92 HG2 -0.88 -0.08 0.01 -0.04 2.03 1.04 2yroA19 PRO 92 HG3 -0.26 0.08 0.03 -0.04 2.03 1.84 2yroA19 PRO 92 HD2 -0.34 0.04 0.25 -0.04 3.68 3.59 2yroA19 PRO 92 HD3 -0.08 0.28 -0.08 -0.04 3.65 3.73 2yroA19 PHE 93 H -0.88 0.02 -0.27 -0.55 8.34 6.65 2yroA19 PHE 93 HA -0.21 -0.00 0.31 -0.75 4.62 3.96 2yroA19 PHE 93 HB2 -1.34 0.01 -0.07 -0.04 3.15 1.70 2yroA19 PHE 93 HB3 -0.21 -0.02 -0.15 -0.04 3.06 2.64 2yroA19 PHE 93 HD2 -0.71 0.01 -0.10 -0.04 7.28 6.44 2yroA19 PHE 93 HE2 -0.51 -0.01 -0.11 -0.04 7.38 6.71 2yroA19 PHE 93 HZ 0.03 0.01 -0.11 -0.04 7.32 7.22 2yroA19 SER 94 H 0.10 0.11 0.09 -0.55 8.46 8.21 2yroA19 SER 94 HA 0.11 0.22 0.69 -0.75 4.49 4.76 2yroA19 SER 94 HB2 0.07 -0.02 -0.11 -0.04 3.95 3.85 2yroA19 SER 94 HB3 0.07 0.03 -0.22 -0.04 3.93 3.76 2yroA19 PRO 95 HA 0.04 -0.04 0.31 -0.51 4.44 4.24 2yroA19 PRO 95 HB2 0.04 0.15 0.19 -0.04 2.28 2.61 2yroA19 PRO 95 HB3 0.06 0.04 0.12 -0.04 2.02 2.20 2yroA19 PRO 95 HG2 0.05 0.01 0.16 -0.04 2.03 2.21 2yroA19 PRO 95 HG3 0.06 0.05 0.11 -0.04 2.03 2.21 2yroA19 PRO 95 HD2 0.08 0.12 0.16 -0.04 3.68 4.01 2yroA19 PRO 95 HD3 0.11 0.13 0.10 -0.04 3.65 3.95 2yroA19 GLY 96 H 0.03 0.07 -0.10 -0.55 8.43 7.88 2yroA19 GLY 96 HA2 0.02 0.13 0.36 -0.51 4.01 4.01 2yroA19 GLY 96 HA3 0.02 0.08 0.69 -0.51 4.01 4.30 2yroA19 MET 97 H 0.05 0.11 0.24 -0.55 8.47 8.32 2yroA19 MET 97 HA 0.07 0.17 0.74 -0.75 4.52 4.75 2yroA19 MET 97 HB2 0.09 0.01 0.05 -0.04 2.15 2.25 2yroA19 MET 97 HB3 0.07 0.05 -0.40 -0.04 2.03 1.71 2yroA19 MET 97 HG2 0.09 0.10 -0.01 -0.04 2.63 2.77 2yroA19 MET 97 HG3 0.14 -0.13 -0.46 -0.04 2.56 2.07 2yroA19 MET 97 HE3 0.14 -0.08 -0.12 -0.04 2.10 2.00 2yroA19 TYR 98 H 0.18 0.18 0.14 -0.55 8.29 8.24 2yroA19 TYR 98 HA -0.02 0.14 0.89 -0.75 4.56 4.82 2yroA19 TYR 98 HB2 -0.02 -0.01 0.08 -0.04 3.06 3.07 2yroA19 TYR 98 HB3 -0.00 0.01 0.16 -0.04 2.98 3.10 2yroA19 TYR 98 HD2 -0.04 -0.03 -0.20 -0.04 7.15 6.84 2yroA19 TYR 98 HE2 -0.05 -0.07 -0.09 -0.04 6.85 6.60 2yroA19 PHE 99 H -0.49 0.41 0.32 -0.55 8.34 8.03 2yroA19 PHE 99 HA 0.03 0.19 0.95 -0.75 4.62 5.04 2yroA19 PHE 99 HB2 0.12 -0.01 -0.04 -0.04 3.15 3.18 2yroA19 PHE 99 HB3 0.00 0.02 -0.16 -0.04 3.06 2.88 2yroA19 PHE 99 HD2 -0.09 -0.01 -0.28 -0.04 7.28 6.86 2yroA19 PHE 99 HE2 -0.30 -0.03 -0.21 -0.04 7.38 6.81 2yroA19 PHE 99 HZ -0.40 -0.00 -0.18 -0.04 7.32 6.70 2yroA19 GLU 100 H 0.18 0.10 0.21 -0.55 8.60 8.54 2yroA19 GLU 100 HA -0.22 0.39 1.09 -0.75 4.29 4.79 2yroA19 GLU 100 HB2 0.19 0.08 -0.05 -0.04 2.09 2.27 2yroA19 GLU 100 HB3 0.12 -0.12 0.12 -0.04 1.99 2.07 2yroA19 GLU 100 HG2 0.07 -0.05 -0.22 -0.04 2.34 2.10 2yroA19 GLU 100 HG3 0.01 0.04 -0.10 -0.04 2.34 2.25 2yroA19 MET 101 H 0.05 0.48 0.26 -0.55 8.47 8.71 2yroA19 MET 101 HA 0.18 0.46 1.05 -0.75 4.52 5.45 2yroA19 MET 101 HB2 0.40 -0.01 0.04 -0.04 2.15 2.54 2yroA19 MET 101 HB3 0.18 -0.02 0.21 -0.04 2.03 2.36 2yroA19 MET 101 HG2 0.11 -0.00 -0.23 -0.04 2.63 2.47 2yroA19 MET 101 HG3 0.19 0.06 -0.00 -0.04 2.56 2.76 2yroA19 MET 101 HE3 0.37 -0.00 -0.08 -0.04 2.10 2.34 2yroA19 ILE 102 H 0.07 0.43 0.25 -0.55 8.25 8.45 2yroA19 ILE 102 HA -0.02 0.19 0.88 -0.75 4.18 4.48 2yroA19 ILE 102 HB 0.01 -0.08 0.11 -0.04 1.89 1.89 2yroA19 ILE 102 HG12 0.07 0.04 -0.12 -0.04 1.49 1.44 2yroA19 ILE 102 HG13 0.04 0.02 -0.26 -0.04 1.21 0.96 2yroA19 ILE 102 HG23 -0.02 0.00 -0.23 -0.04 0.93 0.64 2yroA19 ILE 102 HD13 0.07 0.00 -0.17 -0.04 0.88 0.75 2yroA19 ILE 103 H -0.02 0.75 0.20 -0.55 8.25 8.63 2yroA19 ILE 103 HA 0.06 0.28 0.93 -0.75 4.18 4.69 2yroA19 ILE 103 HB 0.00 0.01 0.33 -0.04 1.89 2.19 2yroA19 ILE 103 HG12 0.02 0.00 -0.00 -0.04 1.49 1.47 2yroA19 ILE 103 HG13 0.04 -0.11 -0.15 -0.04 1.21 0.94 2yroA19 ILE 103 HG23 0.06 0.01 -0.02 -0.04 0.93 0.94 2yroA19 ILE 103 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.82 2yroA19 TYR 104 H 0.14 0.27 0.14 -0.55 8.29 8.29 2yroA19 TYR 104 HA -0.01 0.25 0.90 -0.75 4.56 4.94 2yroA19 TYR 104 HB2 -0.03 0.02 -0.11 -0.04 3.06 2.90 2yroA19 TYR 104 HB3 -0.01 -0.04 0.03 -0.04 2.98 2.92 2yroA19 TYR 104 HD2 0.01 0.01 -0.14 -0.04 7.15 6.99 2yroA19 TYR 104 HE2 0.03 0.03 -0.06 -0.04 6.85 6.81 2yroA19 CYS 105 H -0.31 0.31 0.10 -0.55 8.50 8.05 2yroA19 CYS 105 HA -0.14 0.21 1.05 -0.75 4.58 4.95 2yroA19 CYS 105 HB2 -0.10 0.15 0.38 -0.04 2.97 3.37 2yroA19 CYS 105 HB3 -0.09 -0.17 -0.01 -0.04 2.97 2.66 2yroA19 ASP 106 H -0.27 0.35 0.20 -0.55 8.40 8.14 2yroA19 ASP 106 HA -0.25 0.24 0.79 -0.75 4.63 4.66 2yroA19 ASP 106 HB2 -0.06 0.03 0.03 -0.04 2.71 2.67 2yroA19 ASP 106 HB3 -0.03 -0.05 0.13 -0.04 2.70 2.71 2yroA19 VAL 107 H -0.03 0.07 -0.44 -0.55 8.24 7.28 2yroA19 VAL 107 HA -0.05 0.03 0.26 -0.75 4.13 3.62 2yroA19 VAL 107 HB -0.01 0.17 -0.01 -0.04 2.12 2.23 2yroA19 VAL 107 HG13 -0.04 0.01 0.12 -0.04 0.97 1.02 2yroA19 VAL 107 HG23 -0.04 -0.01 -0.09 -0.04 0.95 0.77 2yroA19 ARG 108 H 0.05 -0.26 -0.58 -0.55 8.46 7.11 2yroA19 ARG 108 HA 0.04 0.23 0.85 -0.75 4.34 4.71 2yroA19 ARG 108 HB2 -0.05 -0.08 -0.03 -0.04 1.90 1.70 2yroA19 ARG 108 HB3 -0.04 -0.03 0.01 -0.04 1.80 1.70 2yroA19 ARG 108 HG2 0.01 0.21 -0.40 -0.04 1.67 1.44 2yroA19 ARG 108 HG3 0.01 -0.05 -0.03 -0.04 1.67 1.55 2yroA19 ARG 108 HD2 0.00 0.01 0.14 -0.04 3.22 3.33 2yroA19 ARG 108 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 2yroA19 GLU 109 H -0.55 -0.04 0.13 -0.55 8.60 7.60 2yroA19 GLU 109 HA -1.08 -0.04 0.46 -0.75 4.29 2.87 2yroA19 GLU 109 HB2 -0.14 0.01 -0.28 -0.04 2.09 1.64 2yroA19 GLU 109 HB3 -0.18 0.23 -0.06 -0.04 1.99 1.93 2yroA19 GLU 109 HG2 -0.15 -0.11 -0.25 -0.04 2.34 1.80 2yroA19 GLU 109 HG3 -0.06 0.01 -0.39 -0.04 2.34 1.85 2yroA19 PHE 110 H -0.09 0.68 0.02 -0.55 8.34 8.39 2yroA19 PHE 110 HA 0.03 0.09 0.79 -0.75 4.62 4.78 2yroA19 PHE 110 HB2 0.16 0.30 0.23 -0.04 3.15 3.80 2yroA19 PHE 110 HB3 0.08 0.02 0.04 -0.04 3.06 3.15 2yroA19 PHE 110 HD2 0.17 0.06 0.01 -0.04 7.28 7.48 2yroA19 PHE 110 HE2 0.13 -0.03 -0.04 -0.04 7.38 7.40 2yroA19 PHE 110 HZ 0.08 0.04 -0.04 -0.04 7.32 7.36 2yroA19 LYS 111 H 0.14 0.41 0.33 -0.55 8.42 8.74 2yroA19 LYS 111 HA 0.16 0.07 0.76 -0.75 4.32 4.55 2yroA19 LYS 111 HB2 0.11 0.06 0.18 -0.04 1.87 2.19 2yroA19 LYS 111 HB3 -0.09 -0.02 0.06 -0.04 1.79 1.70 2yroA19 LYS 111 HG2 0.19 -0.03 -0.11 -0.04 1.46 1.46 2yroA19 LYS 111 HG3 0.06 0.04 -0.02 -0.04 1.46 1.51 2yroA19 LYS 111 HD2 0.35 -0.00 -0.05 -0.04 1.69 1.94 2yroA19 LYS 111 HD3 0.30 0.01 -0.05 -0.04 1.68 1.90 2yroA19 LYS 111 HE2 0.12 -0.02 -0.08 -0.04 2.99 2.97 2yroA19 LYS 111 HE3 0.15 -0.06 -0.04 -0.04 2.99 3.00 2yroA19 VAL 112 H -0.05 0.24 0.22 -0.55 8.24 8.11 2yroA19 VAL 112 HA 0.02 0.21 0.79 -0.75 4.13 4.40 2yroA19 VAL 112 HB 0.09 0.07 -0.14 -0.04 2.12 2.10 2yroA19 VAL 112 HG13 0.09 -0.03 0.12 -0.04 0.97 1.11 2yroA19 VAL 112 HG23 0.17 -0.02 -0.11 -0.04 0.95 0.94 2yroA19 ALA 113 H -0.00 0.36 0.25 -0.55 8.40 8.47 2yroA19 ALA 113 HA -0.01 0.15 1.01 -0.75 4.34 4.74 2yroA19 ALA 113 HB3 -0.05 -0.02 -0.13 -0.04 1.41 1.17 2yroA19 VAL 114 H 0.02 0.72 0.18 -0.55 8.24 8.61 2yroA19 VAL 114 HA 0.13 0.35 1.00 -0.75 4.13 4.86 2yroA19 VAL 114 HB -0.16 0.09 0.09 -0.04 2.12 2.09 2yroA19 VAL 114 HG13 0.02 -0.01 -0.17 -0.04 0.97 0.77 2yroA19 VAL 114 HG23 -0.00 0.04 -0.31 -0.04 0.95 0.63 2yroA19 ASN 115 H 0.13 0.41 0.32 -0.55 8.53 8.85 2yroA19 ASN 115 HA 0.12 0.02 0.42 -0.75 4.76 4.56 2yroA19 ASN 115 HB2 0.05 0.17 -0.25 -0.04 2.88 2.81 2yroA19 ASN 115 HB3 0.07 0.10 0.31 -0.04 2.79 3.22 2yroA19 ASN 115 HD21 0.06 0.05 -0.04 -0.04 7.03 7.06 2yroA19 ASN 115 HD22 0.14 0.15 0.06 -0.04 7.74 8.05 2yroA19 GLY 116 H 0.07 0.02 -0.22 -0.55 8.43 7.75 2yroA19 GLY 116 HA2 0.05 -0.06 0.20 -0.51 4.01 3.69 2yroA19 GLY 116 HA3 0.05 0.15 0.45 -0.51 4.01 4.16 2yroA19 VAL 117 H 0.04 -0.03 -0.43 -0.55 8.24 7.27 2yroA19 VAL 117 HA 0.05 0.11 0.75 -0.75 4.13 4.29 2yroA19 VAL 117 HB 0.01 0.12 0.07 -0.04 2.12 2.28 2yroA19 VAL 117 HG13 0.03 0.03 -0.14 -0.04 0.97 0.84 2yroA19 VAL 117 HG23 0.03 0.03 -0.29 -0.04 0.95 0.67 2yroA19 HIS 118 H 0.13 0.16 0.06 -0.55 8.41 8.22 2yroA19 HIS 118 HA 0.02 -0.05 0.46 -0.75 4.63 4.30 2yroA19 HIS 118 HB2 0.02 -0.01 0.08 -0.04 3.26 3.31 2yroA19 HIS 118 HB3 0.01 0.06 0.02 -0.04 3.20 3.24 2yroA19 HIS 118 HD2 -0.00 -0.03 -0.09 -0.04 6.97 6.79 2yroA19 HIS 118 HE1 0.05 -0.02 -0.08 -0.04 7.75 7.65 2yroA19 SER 119 H 0.23 0.33 0.41 -0.55 8.46 8.89 2yroA19 SER 119 HA 0.03 0.20 0.93 -0.75 4.49 4.89 2yroA19 SER 119 HB2 -0.10 -0.01 0.09 -0.04 3.95 3.89 2yroA19 SER 119 HB3 -0.02 0.04 0.12 -0.04 3.93 4.02 2yroA19 LEU 120 H 0.06 0.27 0.31 -0.55 8.37 8.47 2yroA19 LEU 120 HA -0.06 0.15 0.79 -0.75 4.35 4.48 2yroA19 LEU 120 HB2 -0.11 0.05 0.15 -0.04 1.64 1.69 2yroA19 LEU 120 HB3 -0.22 0.01 -0.14 -0.04 1.64 1.25 2yroA19 LEU 120 HG -0.40 0.04 -0.09 -0.04 1.64 1.15 2yroA19 LEU 120 HD13 -0.44 -0.02 0.04 -0.04 0.93 0.47 2yroA19 LEU 120 HD23 0.04 0.03 -0.47 -0.04 0.89 0.45 2yroA19 GLU 121 H -0.02 0.18 0.18 -0.55 8.60 8.39 2yroA19 GLU 121 HA 0.21 0.17 0.93 -0.75 4.29 4.85 2yroA19 GLU 121 HB2 -0.01 0.02 0.05 -0.04 2.09 2.11 2yroA19 GLU 121 HB3 0.06 -0.04 -0.09 -0.04 1.99 1.88 2yroA19 GLU 121 HG2 0.05 0.01 -0.09 -0.04 2.34 2.27 2yroA19 GLU 121 HG3 0.32 -0.01 -0.15 -0.04 2.34 2.46 2yroA19 TYR 122 H 0.21 0.48 0.09 -0.55 8.29 8.52 2yroA19 TYR 122 HA 0.06 0.14 0.91 -0.75 4.56 4.92 2yroA19 TYR 122 HB2 0.09 0.01 -0.14 -0.04 3.06 2.98 2yroA19 TYR 122 HB3 0.19 -0.02 0.21 -0.04 2.98 3.33 2yroA19 TYR 122 HD2 0.15 0.12 -0.14 -0.04 7.15 7.25 2yroA19 TYR 122 HE2 0.15 -0.04 -0.25 -0.04 6.85 6.67 2yroA19 LYS 123 H -0.07 0.18 0.02 -0.55 8.42 8.00 2yroA19 LYS 123 HA -0.05 -0.01 0.40 -0.75 4.32 3.91 2yroA19 LYS 123 HB2 -0.05 0.01 0.11 -0.04 1.87 1.89 2yroA19 LYS 123 HB3 0.02 0.04 -0.12 -0.04 1.79 1.70 2yroA19 LYS 123 HG2 -0.02 0.03 0.12 -0.04 1.46 1.56 2yroA19 LYS 123 HG3 -0.03 -0.01 0.05 -0.04 1.46 1.43 2yroA19 LYS 123 HD2 -0.00 0.00 -0.00 -0.04 1.69 1.65 2yroA19 LYS 123 HD3 -0.00 -0.02 -0.04 -0.04 1.68 1.57 2yroA19 LYS 123 HE2 0.07 0.03 -0.31 -0.04 2.99 2.73 2yroA19 LYS 123 HE3 0.03 0.03 -0.04 -0.04 2.99 2.98 2yroA19 HIS 124 H -0.09 0.26 0.20 -0.55 8.41 8.23 2yroA19 HIS 124 HA -0.13 0.01 0.39 -0.75 4.63 4.14 2yroA19 HIS 124 HB2 -0.11 0.10 -0.03 -0.04 3.26 3.19 2yroA19 HIS 124 HB3 -0.15 0.11 -0.17 -0.04 3.20 2.95 2yroA19 HIS 124 HD2 -1.97 0.08 -0.15 -0.04 6.97 4.88 2yroA19 HIS 124 HE1 -0.26 -0.33 -0.03 -0.04 7.75 7.09 2yroA19 ARG 125 H 0.51 0.23 0.32 -0.55 8.46 8.97 2yroA19 ARG 125 HA 0.22 0.07 0.43 -0.75 4.34 4.31 2yroA19 ARG 125 HB2 0.53 0.07 0.15 -0.04 1.90 2.61 2yroA19 ARG 125 HB3 0.33 0.16 0.18 -0.04 1.80 2.43 2yroA19 ARG 125 HG2 0.23 -0.03 -0.02 -0.04 1.67 1.80 2yroA19 ARG 125 HG3 0.20 -0.04 -0.00 -0.04 1.67 1.79 2yroA19 ARG 125 HD2 0.42 0.03 0.00 -0.04 3.22 3.62 2yroA19 ARG 125 HD3 0.21 -0.06 0.02 -0.04 3.22 3.36 2yroA19 PHE 126 H 0.51 0.10 -0.01 -0.55 8.34 8.39 2yroA19 PHE 126 HA 0.07 0.06 0.60 -0.75 4.62 4.59 2yroA19 PHE 126 HB2 0.15 -0.01 0.14 -0.04 3.15 3.40 2yroA19 PHE 126 HB3 0.20 0.05 0.04 -0.04 3.06 3.30 2yroA19 PHE 126 HD2 0.04 0.10 -0.01 -0.04 7.28 7.38 2yroA19 PHE 126 HE2 -0.01 -0.06 -0.03 -0.04 7.38 7.25 2yroA19 PHE 126 HZ -0.01 -0.07 -0.00 -0.04 7.32 7.20 2yroA19 LYS 127 H -0.16 0.20 0.13 -0.55 8.42 8.03 2yroA19 LYS 127 HA -0.12 0.12 0.25 -0.75 4.32 3.81 2yroA19 LYS 127 HB2 -0.24 -0.09 0.13 -0.04 1.87 1.63 2yroA19 LYS 127 HB3 -0.15 0.00 -0.02 -0.04 1.79 1.57 2yroA19 LYS 127 HG2 -0.05 0.11 0.06 -0.04 1.46 1.54 2yroA19 LYS 127 HG3 -0.08 -0.01 0.04 -0.04 1.46 1.37 2yroA19 LYS 127 HD2 -0.06 0.01 -0.01 -0.04 1.69 1.59 2yroA19 LYS 127 HD3 -0.03 0.04 -0.01 -0.04 1.68 1.65 2yroA19 LYS 127 HE2 -0.08 -0.04 -0.01 -0.04 2.99 2.82 2yroA19 LYS 127 HE3 -0.05 0.01 -0.00 -0.04 2.99 2.90 2yroA19 GLU 128 H -0.73 0.04 -0.16 -0.55 8.60 7.21 2yroA19 GLU 128 HA -0.20 0.05 0.46 -0.75 4.29 3.85 2yroA19 GLU 128 HB2 -0.46 0.02 0.07 -0.04 2.09 1.68 2yroA19 GLU 128 HB3 -0.44 -0.05 0.06 -0.04 1.99 1.53 2yroA19 GLU 128 HG2 -0.08 0.02 -0.08 -0.04 2.34 2.16 2yroA19 GLU 128 HG3 -0.07 -0.07 -0.19 -0.04 2.34 1.96 2yroA19 LEU 129 H -0.11 0.21 0.28 -0.55 8.37 8.20 2yroA19 LEU 129 HA 0.09 0.16 0.66 -0.75 4.35 4.50 2yroA19 LEU 129 HB2 -0.10 0.01 0.15 -0.04 1.64 1.66 2yroA19 LEU 129 HB3 -0.09 -0.08 0.08 -0.04 1.64 1.52 2yroA19 LEU 129 HG -0.23 0.27 0.09 -0.04 1.64 1.72 2yroA19 LEU 129 HD13 -0.36 -0.03 0.01 -0.04 0.93 0.51 2yroA19 LEU 129 HD23 -0.58 0.06 -0.12 -0.04 0.89 0.21 2yroA19 SER 130 H -0.03 0.01 0.05 -0.55 8.46 7.94 2yroA19 SER 130 HA 0.02 0.65 0.58 -0.75 4.49 4.98 2yroA19 SER 130 HB2 -0.02 -0.06 0.12 -0.04 3.95 3.95 2yroA19 SER 130 HB3 -0.01 -0.05 0.08 -0.04 3.93 3.91 2yroA19 SER 131 H 0.09 0.08 -1.12 -0.55 8.46 6.96 2yroA19 SER 131 HA 0.06 0.24 0.81 -0.75 4.49 4.84 2yroA19 SER 131 HB2 0.07 -0.05 -0.16 -0.04 3.95 3.77 2yroA19 SER 131 HB3 0.36 0.08 -0.08 -0.04 3.93 4.25 2yroA19 ILE 132 H 0.16 0.17 -0.10 -0.55 8.25 7.93 2yroA19 ILE 132 HA 0.04 -0.10 0.32 -0.75 4.18 3.69 2yroA19 ILE 132 HB 0.08 0.09 0.12 -0.04 1.89 2.14 2yroA19 ILE 132 HG12 0.03 -0.04 -0.05 -0.04 1.49 1.38 2yroA19 ILE 132 HG13 0.25 -0.06 0.07 -0.04 1.21 1.43 2yroA19 ILE 132 HG23 -0.01 0.03 -0.13 -0.04 0.93 0.78 2yroA19 ILE 132 HD13 0.25 0.00 0.03 -0.04 0.88 1.12 2yroA19 ASP 133 H 0.01 -0.22 0.58 -0.55 8.40 8.23 2yroA19 ASP 133 HA 0.01 0.25 0.95 -0.75 4.63 5.09 2yroA19 ASP 133 HB2 0.00 -0.22 0.17 -0.04 2.71 2.62 2yroA19 ASP 133 HB3 0.01 0.12 0.04 -0.04 2.70 2.82 2yroA19 THR 134 H -0.02 -0.22 0.35 -0.55 8.28 7.84 2yroA19 THR 134 HA -0.05 0.13 0.69 -0.75 4.39 4.40 2yroA19 THR 134 HB -0.04 -0.03 -0.22 -0.04 4.32 3.98 2yroA19 THR 134 HG23 -0.07 0.01 -0.25 -0.04 1.22 0.87 2yroA19 LEU 135 H -0.08 0.31 0.03 -0.55 8.37 8.09 2yroA19 LEU 135 HA -0.03 0.07 0.96 -0.75 4.35 4.60 2yroA19 LEU 135 HB2 0.01 0.02 -0.11 -0.04 1.64 1.52 2yroA19 LEU 135 HB3 -0.01 0.16 0.16 -0.04 1.64 1.91 2yroA19 LEU 135 HG 0.14 -0.01 -0.26 -0.04 1.64 1.47 2yroA19 LEU 135 HD13 0.04 0.02 -0.12 -0.04 0.93 0.83 2yroA19 LEU 135 HD23 0.16 -0.01 -0.08 -0.04 0.89 0.92 2yroA19 GLU 136 H -0.02 0.33 0.27 -0.55 8.60 8.64 2yroA19 GLU 136 HA -0.06 0.31 1.05 -0.75 4.29 4.83 2yroA19 GLU 136 HB2 -0.01 0.10 0.16 -0.04 2.09 2.29 2yroA19 GLU 136 HB3 0.00 -0.06 -0.05 -0.04 1.99 1.84 2yroA19 GLU 136 HG2 -0.07 0.03 -0.06 -0.04 2.34 2.20 2yroA19 GLU 136 HG3 -0.05 -0.07 -0.14 -0.04 2.34 2.04 2yroA19 ILE 137 H 0.08 0.50 0.24 -0.55 8.25 8.51 2yroA19 ILE 137 HA 0.09 0.04 0.98 -0.75 4.18 4.54 2yroA19 ILE 137 HB 0.31 0.00 0.14 -0.04 1.89 2.31 2yroA19 ILE 137 HG12 0.12 -0.03 -0.01 -0.04 1.49 1.53 2yroA19 ILE 137 HG13 0.17 0.00 -0.84 -0.04 1.21 0.51 2yroA19 ILE 137 HG23 0.09 0.03 -0.06 -0.04 0.93 0.95 2yroA19 ILE 137 HD13 0.18 -0.01 -0.11 -0.04 0.88 0.90 2yroA19 ASN 138 H 0.07 0.51 0.33 -0.55 8.53 8.91 2yroA19 ASN 138 HA 0.06 0.13 0.95 -0.75 4.76 5.14 2yroA19 ASN 138 HB2 0.04 0.02 0.00 -0.04 2.88 2.90 2yroA19 ASN 138 HB3 0.03 -0.02 0.18 -0.04 2.79 2.94 2yroA19 ASN 138 HD21 0.02 0.03 -0.04 -0.04 7.03 7.00 2yroA19 ASN 138 HD22 0.02 0.03 -0.07 -0.04 7.74 7.67 2yroA19 GLY 139 H 0.04 0.23 0.26 -0.55 8.43 8.41 2yroA19 GLY 139 HA2 0.04 0.15 0.42 -0.51 4.01 4.11 2yroA19 GLY 139 HA3 0.10 0.04 1.03 -0.51 4.01 4.67 2yroA19 ASP 140 H 0.07 0.22 -0.02 -0.55 8.40 8.13 2yroA19 ASP 140 HA 0.02 0.27 0.83 -0.75 4.63 5.00 2yroA19 ASP 140 HB2 0.03 0.01 0.15 -0.04 2.71 2.85 2yroA19 ASP 140 HB3 0.04 -0.11 0.21 -0.04 2.70 2.80 2yroA19 ILE 141 H 0.02 0.19 -0.55 -0.55 8.25 7.35 2yroA19 ILE 141 HA -0.01 0.09 1.00 -0.75 4.18 4.51 2yroA19 ILE 141 HB -0.06 0.14 -0.10 -0.04 1.89 1.82 2yroA19 ILE 141 HG12 -0.14 0.02 -0.19 -0.04 1.49 1.14 2yroA19 ILE 141 HG13 -0.00 -0.10 -0.21 -0.04 1.21 0.85 2yroA19 ILE 141 HG23 -0.40 -0.03 -0.26 -0.04 0.93 0.20 2yroA19 ILE 141 HD13 -0.04 0.01 -0.47 -0.04 0.88 0.33 2yroA19 HIS 142 H 0.05 0.79 0.28 -0.55 8.41 8.98 2yroA19 HIS 142 HA -0.05 0.15 0.94 -0.75 4.63 4.91 2yroA19 HIS 142 HB2 -0.03 -0.02 -0.01 -0.04 3.26 3.16 2yroA19 HIS 142 HB3 -0.05 0.00 0.15 -0.04 3.20 3.25 2yroA19 HIS 142 HD2 -0.02 -0.04 0.01 -0.04 6.97 6.87 2yroA19 HIS 142 HE1 -0.04 -0.06 0.03 -0.04 7.75 7.64 2yroA19 LEU 143 H -0.27 0.17 0.02 -0.55 8.37 7.75 2yroA19 LEU 143 HA -0.22 0.05 0.52 -0.75 4.35 3.94 2yroA19 LEU 143 HB2 -0.24 -0.01 -0.04 -0.04 1.64 1.30 2yroA19 LEU 143 HB3 -0.34 -0.00 -0.13 -0.04 1.64 1.12 2yroA19 LEU 143 HG -0.44 -0.05 -0.09 -0.04 1.64 1.02 2yroA19 LEU 143 HD13 -0.28 0.04 -0.11 -0.04 0.93 0.53 2yroA19 LEU 143 HD23 -1.23 0.01 -0.10 -0.04 0.89 -0.48 2yroA19 LEU 144 H -0.22 0.37 0.30 -0.55 8.37 8.27 2yroA19 LEU 144 HA -0.04 0.13 0.92 -0.75 4.35 4.60 2yroA19 LEU 144 HB2 -0.07 0.01 0.02 -0.04 1.64 1.56 2yroA19 LEU 144 HB3 0.01 -0.04 -0.05 -0.04 1.64 1.52 2yroA19 LEU 144 HG -0.01 -0.02 -0.33 -0.04 1.64 1.25 2yroA19 LEU 144 HD13 -0.02 -0.02 -0.25 -0.04 0.93 0.60 2yroA19 LEU 144 HD23 0.13 0.01 -0.10 -0.04 0.89 0.89 2yroA19 GLU 145 H -0.15 0.40 0.30 -0.55 8.60 8.61 2yroA19 GLU 145 HA -0.12 0.14 0.46 -0.75 4.29 4.03 2yroA19 GLU 145 HB2 -0.02 0.15 -0.32 -0.04 2.09 1.86 2yroA19 GLU 145 HB3 -0.00 -0.09 -0.11 -0.04 1.99 1.74 2yroA19 GLU 145 HG2 0.02 -0.06 -0.06 -0.04 2.34 2.21 2yroA19 GLU 145 HG3 0.02 0.01 -0.02 -0.04 2.34 2.31 2yroA19 VAL 146 H -0.02 0.25 0.16 -0.55 8.24 8.08 2yroA19 VAL 146 HA -0.02 0.13 1.10 -0.75 4.13 4.59 2yroA19 VAL 146 HB 0.12 -0.01 0.12 -0.04 2.12 2.31 2yroA19 VAL 146 HG13 0.07 0.07 -0.02 -0.04 0.97 1.04 2yroA19 VAL 146 HG23 -0.13 -0.02 -0.11 -0.04 0.95 0.64 2yroA19 ARG 147 H 0.06 0.32 0.23 -0.55 8.46 8.52 2yroA19 ARG 147 HA 0.14 0.21 0.98 -0.75 4.34 4.92 2yroA19 ARG 147 HB2 0.36 -0.04 0.04 -0.04 1.90 2.21 2yroA19 ARG 147 HB3 0.54 0.01 0.00 -0.04 1.80 2.31 2yroA19 ARG 147 HG2 0.17 0.05 -0.03 -0.04 1.67 1.82 2yroA19 ARG 147 HG3 0.13 -0.04 -0.40 -0.04 1.67 1.31 2yroA19 ARG 147 HD2 0.21 -0.03 -0.10 -0.04 3.22 3.26 2yroA19 ARG 147 HD3 0.18 0.01 -0.07 -0.04 3.22 3.31 2yroA19 SER 148 H 0.19 0.19 0.11 -0.55 8.46 8.41 2yroA19 SER 148 HA -0.23 0.35 0.99 -0.75 4.49 4.85 2yroA19 SER 148 HB2 -0.03 0.02 -0.05 -0.04 3.95 3.85 2yroA19 SER 148 HB3 -0.01 0.04 -0.13 -0.04 3.93 3.78 2yroA19 TRP 149 H -0.58 0.46 0.29 -0.55 7.97 7.59 2yroA19 TRP 149 HA 0.04 0.19 0.98 -0.75 4.62 5.08 2yroA19 TRP 149 HB2 0.03 0.04 0.04 -0.04 3.23 3.29 2yroA19 TRP 149 HB3 0.03 -0.02 -0.07 -0.04 3.23 3.13 2yroA19 TRP 149 HD1 0.03 0.01 -0.31 -0.04 7.22 6.91 2yroA19 TRP 149 HE1 0.02 0.00 -0.06 -0.04 10.20 10.12 2yroA19 TRP 149 HE3 0.03 -0.07 -0.16 -0.04 7.59 7.35 2yroA19 TRP 149 HZ2 0.02 0.00 -0.07 -0.04 7.44 7.35 2yroA19 TRP 149 HZ3 0.02 -0.04 -0.09 -0.04 7.13 6.98 2yroA19 TRP 149 HH2 0.02 -0.01 -0.08 -0.04 7.19 7.08 2yroA19 SER 150 H 0.23 0.23 0.17 -0.55 8.46 8.54 2yroA19 SER 150 HA 0.12 0.22 1.04 -0.75 4.49 5.11 2yroA19 SER 150 HB2 0.08 0.09 -0.20 -0.04 3.95 3.88 2yroA19 SER 150 HB3 0.06 -0.07 -0.17 -0.04 3.93 3.71 2yroA19 GLY 151 H 0.16 0.26 0.15 -0.55 8.43 8.45 2yroA19 GLY 151 HA2 0.11 0.21 0.98 -0.51 4.01 4.81 2yroA19 GLY 151 HA3 0.13 -0.01 0.31 -0.51 4.01 3.93 2yroA19 PRO 152 HA 0.06 0.07 0.44 -0.51 4.44 4.49 2yroA19 PRO 152 HB2 0.04 0.01 -0.03 -0.04 2.28 2.26 2yroA19 PRO 152 HB3 0.04 0.03 0.08 -0.04 2.02 2.14 2yroA19 PRO 152 HG2 0.04 0.01 0.07 -0.04 2.03 2.10 2yroA19 PRO 152 HG3 0.04 0.04 0.07 -0.04 2.03 2.14 2yroA19 PRO 152 HD2 0.06 0.07 0.27 -0.04 3.68 4.04 2yroA19 PRO 152 HD3 0.07 0.22 0.17 -0.04 3.65 4.07 2yroA19 SER 153 H 0.04 0.27 0.22 -0.55 8.46 8.45 2yroA19 SER 153 HA 0.03 0.06 0.46 -0.75 4.49 4.29 2yroA19 SER 153 HB2 0.04 -0.13 0.07 -0.04 3.95 3.88 2yroA19 SER 153 HB3 0.05 0.22 -0.20 -0.04 3.93 3.96 2yroA19 SER 154 H 0.03 0.05 0.14 -0.55 8.46 8.13 2yroA19 SER 154 HA 0.02 0.25 0.98 -0.75 4.49 4.99 2yroA19 SER 154 HB2 0.02 -0.04 0.10 -0.04 3.95 3.99 2yroA19 SER 154 HB3 0.02 0.03 -0.03 -0.04 3.93 3.91 2yroA19 GLY 155 H 0.02 0.03 0.09 -0.55 8.43 8.02 2yroA19 GLY 155 HA2 0.02 0.24 0.54 -0.51 4.01 4.31 2yroA19 GLY 155 HA3 0.02 0.05 0.19 -0.51 4.01 3.76