============================================================================= 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. PHE 2 1.000 -38.655 24.432 21.384 -99.200 -91.000 HIS 8 0.900 -23.318 11.654 25.958 -99.200 -91.000 TYR 32 0.840 -45.877 25.212 22.200 -99.200 -91.000 TYR 33 0.840 -50.804 17.130 21.826 -99.200 -91.000 TRP 36 1.040 -40.711 10.979 25.650 -99.200 -91.000 TRP6 36 1.020 -38.561 11.578 26.469 -99.200 -91.000 TYR 37 0.840 -39.970 10.562 17.571 -99.200 -91.000 TYR 50 0.840 -49.642 8.752 19.415 -99.200 -91.000 PHE 63 1.000 -40.479 1.153 26.086 -99.200 -91.000 TYR 89 0.840 -35.272 4.565 24.907 -99.200 -91.000 TYR 90 0.840 -32.106 10.676 19.528 -99.200 -91.000 TYR 94 0.840 -45.957 21.074 18.385 -99.200 -91.000 PHE 101 1.000 -36.540 14.949 15.967 -99.200 -91.000 PHE 122 1.000 -1.296 4.398 19.415 -99.200 -91.000 PHE 143 1.000 -16.036 3.612 26.029 -99.200 -91.000 TYR 144 0.840 -21.735 -2.198 30.424 -99.200 -91.000 TRP 152 1.040 -8.728 15.484 20.379 -99.200 -91.000 TRP6 152 1.020 -6.672 14.378 20.252 -99.200 -91.000 TYR 176 0.840 -20.875 -0.076 24.166 -99.200 -91.000 TYR 181 0.840 -9.086 9.033 13.838 -99.200 -91.000 TRP 189 1.040 4.072 16.676 16.272 -99.200 -91.000 TRP6 189 1.020 3.177 15.838 18.332 -99.200 -91.000 HIS 192 0.900 0.192 24.611 19.694 -99.200 -91.000 TYR 195 0.840 -0.813 19.476 19.867 -99.200 -91.000 HIS 201 0.900 -17.317 5.286 31.633 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h0tA1 ASN 1 HA 0.03 -0.01 0.09 -0.75 4.76 4.11 3h0tA1 ASN 1 HB2 0.04 -0.04 -0.00 -0.04 2.88 2.83 3h0tA1 ASN 1 HB3 0.01 0.02 0.10 -0.04 2.79 2.88 3h0tA1 ASN 1 HD21 0.01 0.01 0.00 -0.04 7.03 7.01 3h0tA1 ASN 1 HD22 0.02 -0.01 -0.00 -0.04 7.74 7.70 3h0tA1 PHE 2 H 0.44 0.11 0.01 -0.55 8.34 8.35 3h0tA1 PHE 2 HA -0.02 0.01 0.40 -0.75 4.62 4.26 3h0tA1 PHE 2 HB2 -0.04 -0.16 0.22 -0.04 3.15 3.13 3h0tA1 PHE 2 HB3 -0.05 0.01 0.09 -0.04 3.06 3.07 3h0tA1 PHE 2 HD2 -0.08 0.03 -0.14 -0.04 7.28 7.05 3h0tA1 PHE 2 HE2 -0.13 -0.06 -0.25 -0.04 7.38 6.90 3h0tA1 PHE 2 HZ -0.16 -0.09 -0.39 -0.04 7.32 6.64 3h0tA1 MET 3 H 0.11 0.06 0.30 -0.55 8.47 8.39 3h0tA1 MET 3 HA -0.22 0.24 0.83 -0.75 4.52 4.61 3h0tA1 MET 3 HB2 0.01 -0.07 0.01 -0.04 2.15 2.06 3h0tA1 MET 3 HB3 -0.02 0.06 0.01 -0.04 2.03 2.04 3h0tA1 MET 3 HG2 -0.06 0.09 -0.05 -0.04 2.63 2.58 3h0tA1 MET 3 HG3 -0.03 0.00 -0.27 -0.04 2.56 2.22 3h0tA1 MET 3 HE3 0.02 -0.02 -0.04 -0.04 2.10 2.03 3h0tA1 LEU 4 H -0.03 0.32 0.09 -0.55 8.37 8.20 3h0tA1 LEU 4 HA 0.06 0.34 0.82 -0.75 4.35 4.82 3h0tA1 LEU 4 HB2 0.01 0.00 -0.15 -0.04 1.64 1.47 3h0tA1 LEU 4 HB3 -0.00 -0.02 -0.17 -0.04 1.64 1.41 3h0tA1 LEU 4 HG 0.05 -0.06 -0.48 -0.04 1.64 1.11 3h0tA1 LEU 4 HD13 -0.01 -0.01 -0.34 -0.04 0.93 0.53 3h0tA1 LEU 4 HD23 0.15 0.04 -0.20 -0.04 0.89 0.83 3h0tA1 THR 5 H 0.05 0.58 0.26 -0.55 8.28 8.62 3h0tA1 THR 5 HA 0.05 0.11 0.95 -0.75 4.39 4.75 3h0tA1 THR 5 HB 0.05 -0.03 0.12 -0.04 4.32 4.41 3h0tA1 THR 5 HG23 0.04 0.02 -0.09 -0.04 1.22 1.14 3h0tA1 GLN 6 H 0.06 0.20 0.26 -0.55 8.47 8.44 3h0tA1 GLN 6 HA 0.10 0.34 0.99 -0.75 4.36 5.04 3h0tA1 GLN 6 HB2 0.07 0.24 -0.21 -0.04 2.15 2.21 3h0tA1 GLN 6 HB3 0.16 0.12 0.05 -0.04 2.02 2.31 3h0tA1 GLN 6 HG2 0.09 -0.00 -0.23 -0.04 2.40 2.21 3h0tA1 GLN 6 HG3 0.07 -0.21 0.06 -0.04 2.39 2.26 3h0tA1 GLN 6 HE21 0.28 0.21 -0.04 -0.04 6.97 7.37 3h0tA1 GLN 6 HE22 0.28 0.13 -0.13 -0.04 7.69 7.93 3h0tA1 PRO 7 HA 0.05 -0.00 0.49 -0.51 4.44 4.47 3h0tA1 PRO 7 HB2 0.02 0.16 -0.02 -0.04 2.28 2.39 3h0tA1 PRO 7 HB3 0.02 -0.01 0.14 -0.04 2.02 2.14 3h0tA1 PRO 7 HG2 0.04 0.04 0.01 -0.04 2.03 2.08 3h0tA1 PRO 7 HG3 0.02 -0.01 0.11 -0.04 2.03 2.11 3h0tA1 PRO 7 HD2 0.09 0.31 0.33 -0.04 3.68 4.36 3h0tA1 PRO 7 HD3 0.05 0.07 0.17 -0.04 3.65 3.90 3h0tA1 HIS 8 H 0.12 0.05 0.22 -0.55 8.41 8.25 3h0tA1 HIS 8 HA -0.01 0.24 0.45 -0.75 4.63 4.55 3h0tA1 HIS 8 HB2 -0.01 0.01 0.13 -0.04 3.26 3.35 3h0tA1 HIS 8 HB3 -0.02 -0.08 0.15 -0.04 3.20 3.20 3h0tA1 HIS 8 HD2 -0.04 -0.06 -0.20 -0.04 6.97 6.62 3h0tA1 HIS 8 HE1 0.01 0.01 0.06 -0.04 7.75 7.79 3h0tA1 SER 9 H 0.05 0.13 0.06 -0.55 8.46 8.15 3h0tA1 SER 9 HA -0.07 0.19 0.67 -0.75 4.49 4.53 3h0tA1 SER 9 HB2 -0.07 0.11 0.10 -0.04 3.95 4.06 3h0tA1 SER 9 HB3 -0.06 -0.00 -0.16 -0.04 3.93 3.67 3h0tA1 VAL 10 H -0.04 0.77 0.34 -0.55 8.24 8.75 3h0tA1 VAL 10 HA -0.03 0.05 0.72 -0.75 4.13 4.10 3h0tA1 VAL 10 HB -0.03 0.01 -0.14 -0.04 2.12 1.92 3h0tA1 VAL 10 HG13 -0.06 0.01 -0.15 -0.04 0.97 0.73 3h0tA1 VAL 10 HG23 -0.02 0.01 -0.13 -0.04 0.95 0.77 3h0tA1 SER 11 H -0.04 0.28 0.26 -0.55 8.46 8.42 3h0tA1 SER 11 HA -0.03 0.32 0.92 -0.75 4.49 4.94 3h0tA1 SER 11 HB2 -0.05 0.00 0.07 -0.04 3.95 3.94 3h0tA1 SER 11 HB3 -0.08 -0.03 -0.13 -0.04 3.93 3.65 3h0tA1 GLU 12 H -0.00 0.50 0.31 -0.55 8.60 8.86 3h0tA1 GLU 12 HA -0.01 0.05 0.68 -0.75 4.29 4.26 3h0tA1 GLU 12 HB2 -0.04 0.04 -0.43 -0.04 2.09 1.62 3h0tA1 GLU 12 HB3 -0.04 0.01 -0.20 -0.04 1.99 1.73 3h0tA1 GLU 12 HG2 -0.05 0.13 -0.20 -0.04 2.34 2.18 3h0tA1 GLU 12 HG3 -0.03 0.04 -0.09 -0.04 2.34 2.22 3h0tA1 SER 13 H -0.00 0.11 0.15 -0.55 8.46 8.17 3h0tA1 SER 13 HA 0.03 0.14 0.64 -0.75 4.49 4.54 3h0tA1 SER 13 HB2 0.00 -0.07 0.15 -0.04 3.95 3.99 3h0tA1 SER 13 HB3 0.01 0.14 0.00 -0.04 3.93 4.04 3h0tA1 PRO 14 HA -0.00 0.09 0.35 -0.51 4.44 4.36 3h0tA1 PRO 14 HB2 0.01 0.03 -0.05 -0.04 2.28 2.23 3h0tA1 PRO 14 HB3 0.02 -0.03 0.04 -0.04 2.02 2.01 3h0tA1 PRO 14 HG2 0.01 -0.00 0.10 -0.04 2.03 2.10 3h0tA1 PRO 14 HG3 0.02 0.08 0.06 -0.04 2.03 2.15 3h0tA1 PRO 14 HD2 0.03 0.08 0.26 -0.04 3.68 4.00 3h0tA1 PRO 14 HD3 0.04 0.18 0.06 -0.04 3.65 3.89 3h0tA1 GLY 15 H -0.02 0.54 0.11 -0.55 8.43 8.51 3h0tA1 GLY 15 HA2 -0.02 -0.02 0.35 -0.51 4.01 3.81 3h0tA1 GLY 15 HA3 -0.01 0.15 0.73 -0.51 4.01 4.37 3h0tA1 LYS 16 H -0.02 0.41 -0.44 -0.55 8.42 7.81 3h0tA1 LYS 16 HA -0.03 0.12 0.57 -0.75 4.32 4.22 3h0tA1 LYS 16 HB2 -0.03 0.06 0.05 -0.04 1.87 1.90 3h0tA1 LYS 16 HB3 -0.03 -0.06 0.17 -0.04 1.79 1.83 3h0tA1 LYS 16 HG2 -0.02 -0.02 -0.14 -0.04 1.46 1.24 3h0tA1 LYS 16 HG3 -0.01 0.16 -0.21 -0.04 1.46 1.35 3h0tA1 LYS 16 HD2 -0.01 -0.12 0.06 -0.04 1.69 1.58 3h0tA1 LYS 16 HD3 -0.01 -0.00 0.03 -0.04 1.68 1.65 3h0tA1 LYS 16 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.92 3h0tA1 LYS 16 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.94 3h0tA1 THR 17 H -0.05 0.15 0.21 -0.55 8.28 8.04 3h0tA1 THR 17 HA -0.10 0.31 1.04 -0.75 4.39 4.89 3h0tA1 THR 17 HB -0.06 -0.04 0.12 -0.04 4.32 4.29 3h0tA1 THR 17 HG23 -0.09 0.01 -0.18 -0.04 1.22 0.92 3h0tA1 VAL 18 H -0.14 0.78 0.34 -0.55 8.24 8.67 3h0tA1 VAL 18 HA -0.09 0.11 0.75 -0.75 4.13 4.15 3h0tA1 VAL 18 HB -0.09 -0.01 -0.21 -0.04 2.12 1.76 3h0tA1 VAL 18 HG13 -0.18 0.03 -0.13 -0.04 0.97 0.65 3h0tA1 VAL 18 HG23 -0.10 0.01 -0.13 -0.04 0.95 0.69 3h0tA1 THR 19 H -0.10 0.22 0.15 -0.55 8.28 8.00 3h0tA1 THR 19 HA -0.20 0.36 0.95 -0.75 4.39 4.75 3h0tA1 THR 19 HB -0.08 -0.04 -0.00 -0.04 4.32 4.16 3h0tA1 THR 19 HG23 -0.08 -0.02 -0.28 -0.04 1.22 0.80 3h0tA1 ILE 20 H -0.26 0.62 0.24 -0.55 8.25 8.31 3h0tA1 ILE 20 HA -0.05 0.11 0.78 -0.75 4.18 4.26 3h0tA1 ILE 20 HB -0.36 -0.02 0.12 -0.04 1.89 1.59 3h0tA1 ILE 20 HG12 -0.09 0.03 -0.15 -0.04 1.49 1.25 3h0tA1 ILE 20 HG13 -0.22 -0.07 -0.42 -0.04 1.21 0.45 3h0tA1 ILE 20 HG23 0.14 0.01 -0.16 -0.04 0.93 0.88 3h0tA1 ILE 20 HD13 -0.23 0.01 -0.14 -0.04 0.88 0.48 3h0tA1 SER 21 H 0.04 0.14 0.11 -0.55 8.46 8.20 3h0tA1 SER 21 HA 0.18 0.25 1.10 -0.75 4.49 5.27 3h0tA1 SER 21 HB2 0.07 -0.00 0.01 -0.04 3.95 3.98 3h0tA1 SER 21 HB3 0.09 0.01 0.01 -0.04 3.93 4.00 3h0tA1 CYS 22 H 0.22 0.56 0.20 -0.55 8.50 8.93 3h0tA1 CYS 22 HA 0.13 0.33 0.76 -0.75 4.58 5.04 3h0tA1 CYS 22 HB2 0.15 0.05 -0.24 -0.04 2.97 2.88 3h0tA1 CYS 22 HB3 0.25 0.03 -0.09 -0.04 2.97 3.13 3h0tA1 THR 23 H 0.07 0.58 0.27 -0.55 8.28 8.65 3h0tA1 THR 23 HA 0.05 0.15 0.71 -0.75 4.39 4.56 3h0tA1 THR 23 HB 0.05 -0.07 0.11 -0.04 4.32 4.37 3h0tA1 THR 23 HG23 0.03 0.06 -0.09 -0.04 1.22 1.19 3h0tA1 ARG 24 H 0.04 0.73 0.42 -0.55 8.46 9.09 3h0tA1 ARG 24 HA 0.11 0.19 0.95 -0.75 4.34 4.83 3h0tA1 ARG 24 HB2 0.03 -0.10 0.03 -0.04 1.90 1.81 3h0tA1 ARG 24 HB3 0.01 0.04 0.13 -0.04 1.80 1.93 3h0tA1 ARG 24 HG2 -0.03 0.18 -0.31 -0.04 1.67 1.47 3h0tA1 ARG 24 HG3 0.19 -0.07 -0.04 -0.04 1.67 1.71 3h0tA1 ARG 24 HD2 -0.14 -0.07 -0.17 -0.04 3.22 2.80 3h0tA1 ARG 24 HD3 -0.11 -0.11 -0.44 -0.04 3.22 2.51 3h0tA1 SER 25 H 0.15 0.49 0.38 -0.55 8.46 8.93 3h0tA1 SER 25 HA 0.05 0.05 0.19 -0.75 4.49 4.03 3h0tA1 SER 25 HB2 0.05 0.02 0.07 -0.04 3.95 4.05 3h0tA1 SER 25 HB3 0.06 0.04 0.17 -0.04 3.93 4.16 3h0tA1 SER 26 H 0.14 0.02 0.16 -0.55 8.46 8.24 3h0tA1 SER 26 HA 0.01 0.24 0.66 -0.75 4.49 4.65 3h0tA1 SER 26 HB2 0.01 -0.08 0.10 -0.04 3.95 3.94 3h0tA1 SER 26 HB3 0.03 0.08 0.04 -0.04 3.93 4.05 3h0tA1 GLY 27 H -0.03 0.08 0.09 -0.55 8.43 8.02 3h0tA1 GLY 27 HA2 -0.03 -0.03 0.37 -0.51 4.01 3.82 3h0tA1 GLY 27 HA3 -0.20 0.15 0.60 -0.51 4.01 4.05 3h0tA1 SER 28 H 0.07 0.12 0.12 -0.55 8.46 8.23 3h0tA1 SER 28 HA -0.02 0.17 0.59 -0.75 4.49 4.47 3h0tA1 SER 28 HB2 -0.04 0.10 0.08 -0.04 3.95 4.05 3h0tA1 SER 28 HB3 -0.04 0.02 0.17 -0.04 3.93 4.03 3h0tA1 ILE 29 H -0.02 0.22 0.15 -0.55 8.25 8.05 3h0tA1 ILE 29 HA -0.03 0.16 0.21 -0.75 4.18 3.77 3h0tA1 ILE 29 HB -0.01 0.19 -0.16 -0.04 1.89 1.88 3h0tA1 ILE 29 HG12 0.03 -0.13 -0.32 -0.04 1.49 1.02 3h0tA1 ILE 29 HG13 -0.00 0.05 -0.12 -0.04 1.21 1.10 3h0tA1 ILE 29 HG23 -0.00 -0.03 -0.22 -0.04 0.93 0.63 3h0tA1 ILE 29 HD13 -0.01 0.05 -0.04 -0.04 0.88 0.83 3h0tA1 ALA 30 H -0.05 0.01 -0.24 -0.55 8.40 7.58 3h0tA1 ALA 30 HA -0.07 0.12 0.28 -0.75 4.34 3.92 3h0tA1 ALA 30 HB3 -0.06 -0.01 0.03 -0.04 1.41 1.32 3h0tA1 SER 31 H -0.17 0.28 -0.45 -0.55 8.46 7.58 3h0tA1 SER 31 HA -0.35 0.10 0.47 -0.75 4.49 3.97 3h0tA1 SER 31 HB2 -0.97 0.07 0.04 -0.04 3.95 3.04 3h0tA1 SER 31 HB3 -0.60 -0.01 0.10 -0.04 3.93 3.37 3h0tA1 TYR 32 H -0.16 0.35 -0.27 -0.55 8.29 7.66 3h0tA1 TYR 32 HA -0.34 0.12 0.93 -0.75 4.56 4.51 3h0tA1 TYR 32 HB2 -0.52 0.02 0.05 -0.04 3.06 2.57 3h0tA1 TYR 32 HB3 -1.27 -0.05 0.05 -0.04 2.98 1.67 3h0tA1 TYR 32 HD2 -0.25 0.10 -0.07 -0.04 7.15 6.89 3h0tA1 TYR 32 HE2 -0.11 -0.13 -0.00 -0.04 6.85 6.57 3h0tA1 TYR 33 H 0.10 0.09 0.11 -0.55 8.29 8.04 3h0tA1 TYR 33 HA 0.02 0.07 0.41 -0.75 4.56 4.31 3h0tA1 TYR 33 HB2 0.32 0.02 0.13 -0.04 3.06 3.49 3h0tA1 TYR 33 HB3 0.13 -0.11 0.00 -0.04 2.98 2.97 3h0tA1 TYR 33 HD2 0.14 -0.03 -0.03 -0.04 7.15 7.19 3h0tA1 TYR 33 HE2 0.05 0.04 -0.02 -0.04 6.85 6.88 3h0tA1 VAL 34 H 0.16 0.06 0.22 -0.55 8.24 8.13 3h0tA1 VAL 34 HA -0.06 0.38 0.92 -0.75 4.13 4.62 3h0tA1 VAL 34 HB 0.05 -0.08 0.18 -0.04 2.12 2.24 3h0tA1 VAL 34 HG13 -0.30 -0.02 -0.15 -0.04 0.97 0.46 3h0tA1 VAL 34 HG23 -0.04 0.04 -0.03 -0.04 0.95 0.88 3h0tA1 GLN 35 H -0.16 0.66 0.35 -0.55 8.47 8.78 3h0tA1 GLN 35 HA -0.04 0.14 0.79 -0.75 4.36 4.49 3h0tA1 GLN 35 HB2 -0.16 0.02 0.08 -0.04 2.15 2.05 3h0tA1 GLN 35 HB3 -0.66 0.09 0.00 -0.04 2.02 1.41 3h0tA1 GLN 35 HG2 0.11 0.03 -0.01 -0.04 2.40 2.49 3h0tA1 GLN 35 HG3 0.08 -0.02 0.16 -0.04 2.39 2.56 3h0tA1 GLN 35 HE21 0.24 0.04 -0.17 -0.04 6.97 7.03 3h0tA1 GLN 35 HE22 0.13 0.05 -0.10 -0.04 7.69 7.73 3h0tA1 TRP 36 H 0.03 0.68 0.34 -0.55 7.97 8.48 3h0tA1 TRP 36 HA -0.04 0.32 0.99 -0.75 4.62 5.14 3h0tA1 TRP 36 HB2 0.02 -0.08 0.08 -0.04 3.23 3.21 3h0tA1 TRP 36 HB3 0.12 0.05 -0.07 -0.04 3.23 3.29 3h0tA1 TRP 36 HD1 0.00 0.00 -0.29 -0.04 7.22 6.89 3h0tA1 TRP 36 HE1 0.02 -0.00 -0.18 -0.04 10.20 9.99 3h0tA1 TRP 36 HE3 0.16 0.05 -0.34 -0.04 7.59 7.41 3h0tA1 TRP 36 HZ2 0.02 -0.07 -0.61 -0.04 7.44 6.74 3h0tA1 TRP 36 HZ3 0.07 0.03 -0.31 -0.04 7.13 6.87 3h0tA1 TRP 36 HH2 0.03 0.04 -0.45 -0.04 7.19 6.76 3h0tA1 TYR 37 H 0.42 0.71 0.34 -0.55 8.29 9.21 3h0tA1 TYR 37 HA 0.23 0.16 0.98 -0.75 4.56 5.18 3h0tA1 TYR 37 HB2 0.28 -0.03 0.02 -0.04 3.06 3.30 3h0tA1 TYR 37 HB3 0.15 0.02 -0.08 -0.04 2.98 3.03 3h0tA1 TYR 37 HD2 0.23 0.03 -0.27 -0.04 7.15 7.09 3h0tA1 TYR 37 HE2 0.01 -0.02 -0.14 -0.04 6.85 6.66 3h0tA1 GLN 38 H 0.24 0.81 0.37 -0.55 8.47 9.34 3h0tA1 GLN 38 HA -0.20 0.28 0.95 -0.75 4.36 4.64 3h0tA1 GLN 38 HB2 0.13 -0.04 -0.01 -0.04 2.15 2.20 3h0tA1 GLN 38 HB3 0.04 -0.03 0.09 -0.04 2.02 2.07 3h0tA1 GLN 38 HG2 -0.14 -0.04 -0.31 -0.04 2.40 1.88 3h0tA1 GLN 38 HG3 -0.46 0.06 -0.10 -0.04 2.39 1.85 3h0tA1 GLN 38 HE21 0.21 -0.03 -0.09 -0.04 6.97 7.01 3h0tA1 GLN 38 HE22 0.50 0.03 -0.10 -0.04 7.69 8.08 3h0tA1 GLN 39 H -0.15 0.61 0.20 -0.55 8.47 8.58 3h0tA1 GLN 39 HA 0.01 0.18 0.85 -0.75 4.36 4.64 3h0tA1 GLN 39 HB2 0.07 -0.07 -0.26 -0.04 2.15 1.85 3h0tA1 GLN 39 HB3 0.16 -0.06 0.06 -0.04 2.02 2.15 3h0tA1 GLN 39 HG2 0.03 -0.02 -0.26 -0.04 2.40 2.11 3h0tA1 GLN 39 HG3 -0.00 0.17 -0.27 -0.04 2.39 2.25 3h0tA1 GLN 39 HE21 -0.09 -0.11 -0.01 -0.04 6.97 6.72 3h0tA1 GLN 39 HE22 -0.05 0.39 0.13 -0.04 7.69 8.12 3h0tA1 ARG 40 H -0.00 0.16 0.04 -0.55 8.46 8.11 3h0tA1 ARG 40 HA 0.01 0.16 0.90 -0.75 4.34 4.65 3h0tA1 ARG 40 HB2 0.01 -0.05 0.02 -0.04 1.90 1.84 3h0tA1 ARG 40 HB3 0.03 0.08 0.08 -0.04 1.80 1.94 3h0tA1 ARG 40 HG2 0.01 0.10 0.03 -0.04 1.67 1.76 3h0tA1 ARG 40 HG3 0.01 -0.06 0.00 -0.04 1.67 1.58 3h0tA1 ARG 40 HD2 0.03 -0.09 0.01 -0.04 3.22 3.13 3h0tA1 ARG 40 HD3 0.04 0.02 0.06 -0.04 3.22 3.29 3h0tA1 PRO 41 HA 0.04 0.01 0.24 -0.51 4.44 4.21 3h0tA1 PRO 41 HB2 0.05 0.01 0.08 -0.04 2.28 2.38 3h0tA1 PRO 41 HB3 0.07 0.04 0.11 -0.04 2.02 2.20 3h0tA1 PRO 41 HG2 0.08 0.02 0.10 -0.04 2.03 2.20 3h0tA1 PRO 41 HG3 0.07 0.05 0.11 -0.04 2.03 2.22 3h0tA1 PRO 41 HD2 0.04 0.10 0.17 -0.04 3.68 3.95 3h0tA1 PRO 41 HD3 0.04 0.17 0.29 -0.04 3.65 4.11 3h0tA1 GLY 42 H 0.02 0.12 0.19 -0.55 8.43 8.22 3h0tA1 GLY 42 HA2 0.01 -0.04 0.35 -0.51 4.01 3.82 3h0tA1 GLY 42 HA3 0.01 0.06 0.50 -0.51 4.01 4.07 3h0tA1 SER 43 H 0.01 0.48 -0.13 -0.55 8.46 8.27 3h0tA1 SER 43 HA -0.00 0.10 0.87 -0.75 4.49 4.71 3h0tA1 SER 43 HB2 0.00 0.02 -0.01 -0.04 3.95 3.92 3h0tA1 SER 43 HB3 0.00 -0.06 0.11 -0.04 3.93 3.94 3h0tA1 SER 44 H -0.01 0.06 0.15 -0.55 8.46 8.12 3h0tA1 SER 44 HA -0.05 0.07 0.54 -0.75 4.49 4.30 3h0tA1 SER 44 HB2 -0.05 0.03 0.13 -0.04 3.95 4.03 3h0tA1 SER 44 HB3 -0.03 -0.06 0.12 -0.04 3.93 3.92 3h0tA1 PRO 45 HA 0.01 0.28 0.64 -0.51 4.44 4.86 3h0tA1 PRO 45 HB2 -0.11 -0.05 -0.09 -0.04 2.28 1.98 3h0tA1 PRO 45 HB3 -0.02 0.02 -0.06 -0.04 2.02 1.91 3h0tA1 PRO 45 HG2 -0.24 -0.01 0.01 -0.04 2.03 1.75 3h0tA1 PRO 45 HG3 -0.18 0.07 0.01 -0.04 2.03 1.88 3h0tA1 PRO 45 HD2 -0.11 0.04 0.18 -0.04 3.68 3.76 3h0tA1 PRO 45 HD3 -0.11 0.13 0.21 -0.04 3.65 3.84 3h0tA1 THR 46 H 0.10 0.69 0.38 -0.55 8.28 8.90 3h0tA1 THR 46 HA 0.07 0.10 0.75 -0.75 4.39 4.55 3h0tA1 THR 46 HB 0.04 -0.03 0.03 -0.04 4.32 4.31 3h0tA1 THR 46 HG23 0.03 0.04 -0.13 -0.04 1.22 1.12 3h0tA1 THR 47 H 0.15 0.13 0.10 -0.55 8.28 8.10 3h0tA1 THR 47 HA 0.33 0.10 0.62 -0.75 4.39 4.69 3h0tA1 THR 47 HB 0.12 -0.01 0.09 -0.04 4.32 4.48 3h0tA1 THR 47 HG23 0.10 -0.00 -0.13 -0.04 1.22 1.15 3h0tA1 VAL 48 H 0.14 0.42 0.38 -0.55 8.24 8.64 3h0tA1 VAL 48 HA -0.01 0.23 0.96 -0.75 4.13 4.56 3h0tA1 VAL 48 HB -0.17 0.01 -0.03 -0.04 2.12 1.89 3h0tA1 VAL 48 HG13 -0.21 0.01 -0.11 -0.04 0.97 0.61 3h0tA1 VAL 48 HG23 0.28 -0.01 -0.22 -0.04 0.95 0.96 3h0tA1 ILE 49 H 0.16 0.38 0.28 -0.55 8.25 8.52 3h0tA1 ILE 49 HA 0.11 0.40 0.76 -0.75 4.18 4.69 3h0tA1 ILE 49 HB 0.39 -0.15 0.00 -0.04 1.89 2.09 3h0tA1 ILE 49 HG12 0.09 -0.06 -0.42 -0.04 1.49 1.06 3h0tA1 ILE 49 HG13 0.03 -0.04 -0.27 -0.04 1.21 0.89 3h0tA1 ILE 49 HG23 0.20 0.00 -0.44 -0.04 0.93 0.65 3h0tA1 ILE 49 HD13 0.06 0.10 -0.17 -0.04 0.88 0.83 3h0tA1 TYR 50 H -0.04 0.82 0.19 -0.55 8.29 8.70 3h0tA1 TYR 50 HA -0.01 0.10 0.50 -0.75 4.56 4.40 3h0tA1 TYR 50 HB2 -0.02 -0.09 0.10 -0.04 3.06 3.01 3h0tA1 TYR 50 HB3 0.00 0.05 0.01 -0.04 2.98 3.00 3h0tA1 TYR 50 HD2 -0.04 0.00 -0.18 -0.04 7.15 6.90 3h0tA1 TYR 50 HE2 -0.02 -0.00 -0.25 -0.04 6.85 6.53 3h0tA1 GLU 51 H 0.08 0.14 -0.01 -0.55 8.60 8.27 3h0tA1 GLU 51 HA -0.05 -0.02 0.33 -0.75 4.29 3.80 3h0tA1 GLU 51 HB2 -0.36 0.03 -0.10 -0.04 2.09 1.62 3h0tA1 GLU 51 HB3 -0.46 0.04 0.20 -0.04 1.99 1.73 3h0tA1 GLU 51 HG2 -1.83 0.02 0.05 -0.04 2.34 0.54 3h0tA1 GLU 51 HG3 -0.27 -0.02 0.04 -0.04 2.34 2.05 3h0tA1 ASP 52 H 0.13 0.42 -0.09 -0.55 8.40 8.32 3h0tA1 ASP 52 HA 0.15 0.06 0.36 -0.75 4.63 4.44 3h0tA1 ASP 52 HB2 0.13 0.16 -0.05 -0.04 2.71 2.90 3h0tA1 ASP 52 HB3 0.10 -0.02 -0.08 -0.04 2.70 2.65 3h0tA1 SER 53 H -0.04 0.38 -0.10 -0.55 8.46 8.15 3h0tA1 SER 53 HA 0.03 -0.01 0.67 -0.75 4.49 4.43 3h0tA1 SER 53 HB2 -0.00 0.01 0.20 -0.04 3.95 4.12 3h0tA1 SER 53 HB3 0.03 0.12 -0.30 -0.04 3.93 3.74 3h0tA1 GLN 54 H -0.25 0.32 0.21 -0.55 8.47 8.21 3h0tA1 GLN 54 HA -0.20 0.03 0.59 -0.75 4.36 4.02 3h0tA1 GLN 54 HB2 -1.45 0.08 0.02 -0.04 2.15 0.76 3h0tA1 GLN 54 HB3 -1.10 -0.03 -0.14 -0.04 2.02 0.71 3h0tA1 GLN 54 HG2 -0.37 0.07 0.08 -0.04 2.40 2.14 3h0tA1 GLN 54 HG3 -0.40 -0.06 -0.02 -0.04 2.39 1.87 3h0tA1 GLN 54 HE21 -0.06 0.00 -0.02 -0.04 6.97 6.85 3h0tA1 GLN 54 HE22 -0.10 0.04 0.02 -0.04 7.69 7.61 3h0tA1 ARG 55 H -0.05 0.15 0.18 -0.55 8.46 8.19 3h0tA1 ARG 55 HA 0.07 0.30 0.75 -0.75 4.34 4.70 3h0tA1 ARG 55 HB2 0.02 0.06 0.07 -0.04 1.90 2.02 3h0tA1 ARG 55 HB3 0.03 -0.13 0.24 -0.04 1.80 1.90 3h0tA1 ARG 55 HG2 0.05 0.07 -0.03 -0.04 1.67 1.71 3h0tA1 ARG 55 HG3 0.07 0.10 0.05 -0.04 1.67 1.84 3h0tA1 ARG 55 HD2 0.04 -0.17 0.06 -0.04 3.22 3.11 3h0tA1 ARG 55 HD3 0.06 0.10 -0.14 -0.04 3.22 3.20 3h0tA1 PRO 56 HA 0.21 -0.03 0.39 -0.51 4.44 4.51 3h0tA1 PRO 56 HB2 0.05 0.12 -0.07 -0.04 2.28 2.34 3h0tA1 PRO 56 HB3 0.06 -0.06 0.01 -0.04 2.02 1.98 3h0tA1 PRO 56 HG2 0.07 0.16 -0.10 -0.04 2.03 2.12 3h0tA1 PRO 56 HG3 0.14 -0.06 -0.29 -0.04 2.03 1.79 3h0tA1 PRO 56 HD2 0.13 0.49 -0.05 -0.04 3.68 4.21 3h0tA1 PRO 56 HD3 0.41 0.01 -0.18 -0.04 3.65 3.86 3h0tA1 SER 57 H 0.05 0.05 0.13 -0.55 8.46 8.16 3h0tA1 SER 57 HA 0.04 0.03 0.46 -0.75 4.49 4.27 3h0tA1 SER 57 HB2 0.03 -0.01 0.16 -0.04 3.95 4.09 3h0tA1 SER 57 HB3 0.02 -0.00 0.15 -0.04 3.93 4.05 3h0tA1 GLY 58 H 0.02 0.14 0.16 -0.55 8.43 8.21 3h0tA1 GLY 58 HA2 0.02 -0.06 0.29 -0.51 4.01 3.75 3h0tA1 GLY 58 HA3 0.01 0.14 0.60 -0.51 4.01 4.25 3h0tA1 VAL 59 H 0.01 0.47 -0.20 -0.55 8.24 7.97 3h0tA1 VAL 59 HA -0.09 0.09 0.63 -0.75 4.13 4.00 3h0tA1 VAL 59 HB -0.00 0.08 0.09 -0.04 2.12 2.24 3h0tA1 VAL 59 HG13 -0.22 0.08 -0.02 -0.04 0.97 0.78 3h0tA1 VAL 59 HG23 -0.05 -0.02 -0.03 -0.04 0.95 0.80 3h0tA1 PRO 60 HA 0.08 -0.03 0.45 -0.51 4.44 4.44 3h0tA1 PRO 60 HB2 0.41 -0.01 0.05 -0.04 2.28 2.67 3h0tA1 PRO 60 HB3 0.15 -0.02 0.11 -0.04 2.02 2.21 3h0tA1 PRO 60 HG2 0.20 0.03 0.07 -0.04 2.03 2.29 3h0tA1 PRO 60 HG3 0.09 0.03 0.10 -0.04 2.03 2.22 3h0tA1 PRO 60 HD2 -0.09 0.08 0.22 -0.04 3.68 3.85 3h0tA1 PRO 60 HD3 0.00 0.37 0.33 -0.04 3.65 4.32 3h0tA1 ASP 61 H 0.07 0.09 0.19 -0.55 8.40 8.20 3h0tA1 ASP 61 HA 0.07 0.25 0.54 -0.75 4.63 4.74 3h0tA1 ASP 61 HB2 0.03 0.01 0.09 -0.04 2.71 2.80 3h0tA1 ASP 61 HB3 0.04 0.04 0.14 -0.04 2.70 2.88 3h0tA1 ARG 62 H 0.09 -0.03 -0.34 -0.55 8.46 7.64 3h0tA1 ARG 62 HA -0.04 0.02 0.50 -0.75 4.34 4.07 3h0tA1 ARG 62 HB2 -0.05 0.00 -0.06 -0.04 1.90 1.75 3h0tA1 ARG 62 HB3 -0.15 0.21 0.10 -0.04 1.80 1.93 3h0tA1 ARG 62 HG2 -0.01 -0.04 -0.02 -0.04 1.67 1.56 3h0tA1 ARG 62 HG3 0.05 -0.14 0.02 -0.04 1.67 1.56 3h0tA1 ARG 62 HD2 -0.04 0.35 0.06 -0.04 3.22 3.54 3h0tA1 ARG 62 HD3 0.01 -0.07 0.02 -0.04 3.22 3.14 3h0tA1 PHE 63 H 0.28 0.37 -0.41 -0.55 8.34 8.03 3h0tA1 PHE 63 HA -0.10 0.17 0.75 -0.75 4.62 4.69 3h0tA1 PHE 63 HB2 -0.00 0.20 0.08 -0.04 3.15 3.39 3h0tA1 PHE 63 HB3 -0.04 -0.03 -0.13 -0.04 3.06 2.82 3h0tA1 PHE 63 HD2 -0.03 -0.00 -0.10 -0.04 7.28 7.11 3h0tA1 PHE 63 HE2 0.11 -0.02 -0.09 -0.04 7.38 7.33 3h0tA1 PHE 63 HZ 0.14 0.01 -0.08 -0.04 7.32 7.34 3h0tA1 SER 64 H -0.10 0.56 0.33 -0.55 8.46 8.71 3h0tA1 SER 64 HA 0.01 0.15 0.72 -0.75 4.49 4.62 3h0tA1 SER 64 HB2 -0.03 0.03 0.06 -0.04 3.95 3.97 3h0tA1 SER 64 HB3 -0.01 0.11 -0.09 -0.04 3.93 3.90 3h0tA1 GLY 65 H 0.00 0.19 0.24 -0.55 8.43 8.31 3h0tA1 GLY 65 HA2 -0.10 0.27 1.11 -0.51 4.01 4.77 3h0tA1 GLY 65 HA3 0.09 0.13 0.47 -0.51 4.01 4.19 3h0tA1 SER 66 H 0.10 0.40 0.45 -0.55 8.46 8.86 3h0tA1 SER 66 HA 0.04 0.11 0.63 -0.75 4.49 4.52 3h0tA1 SER 66 HB2 0.01 -0.07 0.10 -0.04 3.95 3.95 3h0tA1 SER 66 HB3 -0.00 0.11 -0.13 -0.04 3.93 3.87 3h0tA1 ILE 67 H 0.04 0.27 0.21 -0.55 8.25 8.22 3h0tA1 ILE 67 HA 0.08 0.17 0.91 -0.75 4.18 4.59 3h0tA1 ILE 67 HB 0.02 -0.01 0.03 -0.04 1.89 1.90 3h0tA1 ILE 67 HG12 0.07 -0.04 -0.45 -0.04 1.49 1.03 3h0tA1 ILE 67 HG13 0.05 0.03 -0.11 -0.04 1.21 1.13 3h0tA1 ILE 67 HG23 0.01 -0.03 -0.21 -0.04 0.93 0.66 3h0tA1 ILE 67 HD13 0.10 0.05 -0.01 -0.04 0.88 0.98 3h0tA1 ASP 68 H 0.04 0.37 0.03 -0.55 8.40 8.29 3h0tA1 ASP 68 HA 0.01 0.21 1.00 -0.75 4.63 5.10 3h0tA1 ASP 68 HB2 0.02 0.11 -0.10 -0.04 2.71 2.70 3h0tA1 ASP 68 HB3 0.03 0.06 0.23 -0.04 2.70 2.98 3h0tA1 SER 69 H -0.00 0.30 -0.01 -0.55 8.46 8.21 3h0tA1 SER 69 HA -0.01 -0.05 0.17 -0.75 4.49 3.85 3h0tA1 SER 69 HB2 -0.02 0.05 0.09 -0.04 3.95 4.03 3h0tA1 SER 69 HB3 -0.02 0.08 0.02 -0.04 3.93 3.97 3h0tA1 SER 70 H 0.00 -0.04 -0.81 -0.55 8.46 7.07 3h0tA1 SER 70 HA -0.00 0.13 0.54 -0.75 4.49 4.40 3h0tA1 SER 70 HB2 -0.00 0.02 0.04 -0.04 3.95 3.97 3h0tA1 SER 70 HB3 0.00 -0.07 0.07 -0.04 3.93 3.89 3h0tA1 SER 71 H 0.01 0.11 0.11 -0.55 8.46 8.14 3h0tA1 SER 71 HA 0.01 0.13 0.52 -0.75 4.49 4.40 3h0tA1 SER 71 HB2 0.02 0.03 0.06 -0.04 3.95 4.02 3h0tA1 SER 71 HB3 0.01 0.00 0.09 -0.04 3.93 3.99 3h0tA1 ASN 72 H 0.01 0.13 -0.56 -0.55 8.53 7.57 3h0tA1 ASN 72 HA 0.00 -0.16 0.19 -0.75 4.76 4.04 3h0tA1 ASN 72 HB2 0.00 0.09 -0.23 -0.04 2.88 2.70 3h0tA1 ASN 72 HB3 0.01 0.19 0.25 -0.04 2.79 3.20 3h0tA1 ASN 72 HD21 -0.02 0.44 0.02 -0.04 7.03 7.43 3h0tA1 ASN 72 HD22 0.01 0.28 0.08 -0.04 7.74 8.06 3h0tA1 SER 73 H 0.03 0.15 -0.05 -0.55 8.46 8.04 3h0tA1 SER 73 HA 0.06 0.33 1.08 -0.75 4.49 5.20 3h0tA1 SER 73 HB2 0.08 0.01 -0.34 -0.04 3.95 3.66 3h0tA1 SER 73 HB3 0.05 0.14 -0.49 -0.04 3.93 3.58 3h0tA1 ALA 74 H 0.10 0.45 0.31 -0.55 8.40 8.71 3h0tA1 ALA 74 HA 0.16 0.13 0.93 -0.75 4.34 4.81 3h0tA1 ALA 74 HB3 0.19 0.01 0.13 -0.04 1.41 1.70 3h0tA1 SER 75 H 0.31 0.51 0.32 -0.55 8.46 9.06 3h0tA1 SER 75 HA 0.18 0.26 0.97 -0.75 4.49 5.14 3h0tA1 SER 75 HB2 0.02 -0.05 -0.13 -0.04 3.95 3.74 3h0tA1 SER 75 HB3 -0.05 0.01 -0.17 -0.04 3.93 3.68 3h0tA1 LEU 76 H -0.61 0.68 0.31 -0.55 8.37 8.20 3h0tA1 LEU 76 HA -0.69 0.30 1.11 -0.75 4.35 4.32 3h0tA1 LEU 76 HB2 -2.92 -0.04 -0.10 -0.04 1.64 -1.46 3h0tA1 LEU 76 HB3 -1.49 -0.02 0.07 -0.04 1.64 0.17 3h0tA1 LEU 76 HG -0.56 0.04 -0.44 -0.04 1.64 0.64 3h0tA1 LEU 76 HD13 -0.25 0.02 -0.21 -0.04 0.93 0.45 3h0tA1 LEU 76 HD23 -0.36 -0.01 -0.18 -0.04 0.89 0.29 3h0tA1 THR 77 H -0.29 0.76 0.35 -0.55 8.28 8.55 3h0tA1 THR 77 HA -0.26 0.26 1.13 -0.75 4.39 4.77 3h0tA1 THR 77 HB -0.14 0.03 0.04 -0.04 4.32 4.20 3h0tA1 THR 77 HG23 -0.13 -0.01 -0.20 -0.04 1.22 0.85 3h0tA1 ILE 78 H -0.26 0.72 0.36 -0.55 8.25 8.52 3h0tA1 ILE 78 HA -0.42 0.45 1.06 -0.75 4.18 4.52 3h0tA1 ILE 78 HB -0.36 -0.09 0.02 -0.04 1.89 1.42 3h0tA1 ILE 78 HG12 -0.82 0.05 -0.27 -0.04 1.49 0.42 3h0tA1 ILE 78 HG13 -0.49 -0.06 -0.42 -0.04 1.21 0.20 3h0tA1 ILE 78 HG23 -0.72 0.02 -0.20 -0.04 0.93 -0.02 3h0tA1 ILE 78 HD13 -0.61 -0.01 -0.17 -0.04 0.88 0.05 3h0tA1 SER 79 H -0.22 0.51 0.23 -0.55 8.46 8.44 3h0tA1 SER 79 HA -0.12 0.12 0.91 -0.75 4.49 4.65 3h0tA1 SER 79 HB2 -0.07 -0.05 0.05 -0.04 3.95 3.83 3h0tA1 SER 79 HB3 -0.09 -0.01 -0.04 -0.04 3.93 3.74 3h0tA1 GLY 80 H -0.06 0.17 -0.03 -0.55 8.43 7.96 3h0tA1 GLY 80 HA2 -0.04 0.14 0.31 -0.51 4.01 3.90 3h0tA1 GLY 80 HA3 -0.04 -0.03 0.42 -0.51 4.01 3.85 3h0tA1 LEU 81 H -0.06 0.37 -0.22 -0.55 8.37 7.91 3h0tA1 LEU 81 HA -0.09 0.09 0.03 -0.75 4.35 3.63 3h0tA1 LEU 81 HB2 -0.04 -0.04 -0.06 -0.04 1.64 1.47 3h0tA1 LEU 81 HB3 -0.03 0.00 -0.29 -0.04 1.64 1.28 3h0tA1 LEU 81 HG -0.12 0.14 -0.23 -0.04 1.64 1.39 3h0tA1 LEU 81 HD13 -0.06 -0.00 -0.32 -0.04 0.93 0.51 3h0tA1 LEU 81 HD23 -0.12 -0.00 -0.20 -0.04 0.89 0.52 3h0tA1 LYS 82 H -0.00 0.21 0.18 -0.55 8.42 8.24 3h0tA1 LYS 82 HA 0.02 0.17 0.88 -0.75 4.32 4.64 3h0tA1 LYS 82 HB2 0.05 -0.03 0.05 -0.04 1.87 1.89 3h0tA1 LYS 82 HB3 0.04 -0.06 0.13 -0.04 1.79 1.85 3h0tA1 LYS 82 HG2 0.01 -0.00 -0.08 -0.04 1.46 1.36 3h0tA1 LYS 82 HG3 0.00 0.30 -0.25 -0.04 1.46 1.47 3h0tA1 LYS 82 HD2 0.02 0.08 0.01 -0.04 1.69 1.77 3h0tA1 LYS 82 HD3 0.05 -0.05 0.00 -0.04 1.68 1.64 3h0tA1 LYS 82 HE2 0.03 -0.03 0.02 -0.04 2.99 2.96 3h0tA1 LYS 82 HE3 0.02 0.01 0.01 -0.04 2.99 2.98 3h0tA1 THR 83 H 0.04 0.18 0.15 -0.55 8.28 8.10 3h0tA1 THR 83 HA 0.06 0.11 0.31 -0.75 4.39 4.12 3h0tA1 THR 83 HB 0.07 0.07 0.13 -0.04 4.32 4.55 3h0tA1 THR 83 HG23 0.04 0.02 0.03 -0.04 1.22 1.27 3h0tA1 GLU 84 H 0.06 0.03 -0.13 -0.55 8.60 8.02 3h0tA1 GLU 84 HA 0.07 0.12 0.50 -0.75 4.29 4.22 3h0tA1 GLU 84 HB2 0.08 0.06 0.04 -0.04 2.09 2.23 3h0tA1 GLU 84 HB3 0.06 -0.04 0.08 -0.04 1.99 2.05 3h0tA1 GLU 84 HG2 0.09 -0.17 -0.14 -0.04 2.34 2.08 3h0tA1 GLU 84 HG3 0.14 0.09 -0.28 -0.04 2.34 2.25 3h0tA1 ASP 85 H 0.11 0.45 -0.44 -0.55 8.40 7.96 3h0tA1 ASP 85 HA 0.31 0.09 0.31 -0.75 4.63 4.58 3h0tA1 ASP 85 HB2 0.07 0.08 -0.02 -0.04 2.71 2.79 3h0tA1 ASP 85 HB3 0.14 -0.01 -0.03 -0.04 2.70 2.76 3h0tA1 GLU 86 H 0.11 0.31 -0.32 -0.55 8.60 8.15 3h0tA1 GLU 86 HA 0.13 0.10 0.45 -0.75 4.29 4.23 3h0tA1 GLU 86 HB2 0.10 -0.03 0.22 -0.04 2.09 2.34 3h0tA1 GLU 86 HB3 0.09 0.00 0.19 -0.04 1.99 2.23 3h0tA1 GLU 86 HG2 0.10 0.01 0.03 -0.04 2.34 2.43 3h0tA1 GLU 86 HG3 0.08 0.13 0.34 -0.04 2.34 2.84 3h0tA1 ALA 87 H 0.14 0.33 0.43 -0.55 8.40 8.76 3h0tA1 ALA 87 HA -0.01 0.02 0.52 -0.75 4.34 4.11 3h0tA1 ALA 87 HB3 -0.25 0.02 -0.24 -0.04 1.41 0.90 3h0tA1 ASP 88 H -0.07 0.67 0.33 -0.55 8.40 8.78 3h0tA1 ASP 88 HA -0.05 0.26 0.96 -0.75 4.63 5.04 3h0tA1 ASP 88 HB2 0.11 0.03 0.15 -0.04 2.71 2.96 3h0tA1 ASP 88 HB3 -0.19 -0.04 -0.05 -0.04 2.70 2.38 3h0tA1 TYR 89 H 0.06 0.45 0.36 -0.55 8.29 8.61 3h0tA1 TYR 89 HA 0.28 0.45 1.13 -0.75 4.56 5.66 3h0tA1 TYR 89 HB2 0.11 -0.02 0.08 -0.04 3.06 3.20 3h0tA1 TYR 89 HB3 0.31 -0.05 -0.07 -0.04 2.98 3.14 3h0tA1 TYR 89 HD2 0.14 0.02 -0.15 -0.04 7.15 7.13 3h0tA1 TYR 89 HE2 0.20 0.02 -0.07 -0.04 6.85 6.96 3h0tA1 TYR 90 H 0.61 0.58 0.34 -0.55 8.29 9.26 3h0tA1 TYR 90 HA 0.24 0.06 0.87 -0.75 4.56 4.97 3h0tA1 TYR 90 HB2 0.40 -0.06 0.05 -0.04 3.06 3.41 3h0tA1 TYR 90 HB3 0.35 0.09 -0.06 -0.04 2.98 3.33 3h0tA1 TYR 90 HD2 0.13 0.16 -0.23 -0.04 7.15 7.18 3h0tA1 TYR 90 HE2 0.01 0.08 -0.18 -0.04 6.85 6.72 3h0tA1 CYS 91 H -0.00 0.07 0.15 -0.55 8.50 8.16 3h0tA1 CYS 91 HA -0.84 0.37 1.05 -0.75 4.58 4.41 3h0tA1 CYS 91 HB2 -1.17 0.04 0.05 -0.04 2.97 1.85 3h0tA1 CYS 91 HB3 -2.24 0.02 -0.04 -0.04 2.97 0.67 3h0tA1 GLN 92 H -0.42 0.48 0.35 -0.55 8.47 8.33 3h0tA1 GLN 92 HA -0.18 0.28 0.95 -0.75 4.36 4.65 3h0tA1 GLN 92 HB2 -0.26 0.03 -0.21 -0.04 2.15 1.68 3h0tA1 GLN 92 HB3 -0.03 -0.09 -0.05 -0.04 2.02 1.81 3h0tA1 GLN 92 HG2 -0.53 0.19 -0.02 -0.04 2.40 2.00 3h0tA1 GLN 92 HG3 -1.54 -0.05 -0.14 -0.04 2.39 0.63 3h0tA1 GLN 92 HE21 0.08 -0.09 -0.14 -0.04 6.97 6.78 3h0tA1 GLN 92 HE22 -0.06 0.20 -0.04 -0.04 7.69 7.74 3h0tA1 SER 93 H -0.08 0.63 0.31 -0.55 8.46 8.77 3h0tA1 SER 93 HA 0.05 0.19 0.62 -0.75 4.49 4.59 3h0tA1 SER 93 HB2 -0.08 -0.02 -0.11 -0.04 3.95 3.70 3h0tA1 SER 93 HB3 0.01 -0.02 0.02 -0.04 3.93 3.90 3h0tA1 TYR 94 H -0.42 0.36 0.24 -0.55 8.29 7.91 3h0tA1 TYR 94 HA 0.16 0.11 0.68 -0.75 4.56 4.76 3h0tA1 TYR 94 HB2 0.01 0.17 0.20 -0.04 3.06 3.41 3h0tA1 TYR 94 HB3 0.02 0.02 0.04 -0.04 2.98 3.02 3h0tA1 TYR 94 HD2 0.05 0.07 -0.25 -0.04 7.15 6.98 3h0tA1 TYR 94 HE2 0.24 -0.00 -0.02 -0.04 6.85 7.02 3h0tA1 ASP 95 H 0.13 0.51 0.27 -0.55 8.40 8.76 3h0tA1 ASP 95 HA -1.07 0.15 0.25 -0.75 4.63 3.21 3h0tA1 ASP 95 HB2 -0.47 -0.05 0.25 -0.04 2.71 2.40 3h0tA1 ASP 95 HB3 -0.87 0.15 0.10 -0.04 2.70 2.04 3h0tA1 SER 96 H -0.01 0.15 0.16 -0.55 8.46 8.22 3h0tA1 SER 96 HA 0.13 0.14 0.36 -0.75 4.49 4.36 3h0tA1 SER 96 HB2 0.12 0.01 0.10 -0.04 3.95 4.14 3h0tA1 SER 96 HB3 0.06 -0.02 0.13 -0.04 3.93 4.05 3h0tA1 SER 97 H 0.06 -0.07 -0.22 -0.55 8.46 7.68 3h0tA1 SER 97 HA 0.04 0.26 0.91 -0.75 4.49 4.95 3h0tA1 SER 97 HB2 0.05 0.02 0.00 -0.04 3.95 3.99 3h0tA1 SER 97 HB3 0.04 0.04 0.04 -0.04 3.93 4.00 3h0tA1 ASN 98 H 0.10 -0.00 0.01 -0.55 8.53 8.09 3h0tA1 ASN 98 HA 0.04 0.16 0.67 -0.75 4.76 4.88 3h0tA1 ASN 98 HB2 0.05 -0.07 -0.12 -0.04 2.88 2.70 3h0tA1 ASN 98 HB3 -0.01 0.15 -0.08 -0.04 2.79 2.81 3h0tA1 ASN 98 HD21 0.01 -0.02 0.00 -0.04 7.03 6.98 3h0tA1 ASN 98 HD22 0.01 -0.03 0.13 -0.04 7.74 7.81 3h0tA1 VAL 99 H 0.04 0.17 0.14 -0.55 8.24 8.04 3h0tA1 VAL 99 HA 0.12 0.19 0.96 -0.75 4.13 4.64 3h0tA1 VAL 99 HB 0.03 -0.03 0.14 -0.04 2.12 2.23 3h0tA1 VAL 99 HG13 -0.08 0.02 -0.12 -0.04 0.97 0.74 3h0tA1 VAL 99 HG23 0.03 -0.00 -0.02 -0.04 0.95 0.91 3h0tA1 VAL 100 H 0.00 0.53 0.10 -0.55 8.24 8.32 3h0tA1 VAL 100 HA -0.07 0.18 1.00 -0.75 4.13 4.49 3h0tA1 VAL 100 HB -0.39 -0.11 -0.17 -0.04 2.12 1.41 3h0tA1 VAL 100 HG13 -0.32 -0.01 -0.27 -0.04 0.97 0.33 3h0tA1 VAL 100 HG23 -0.68 0.02 -0.37 -0.04 0.95 -0.11 3h0tA1 PHE 101 H 0.25 0.18 0.16 -0.55 8.34 8.37 3h0tA1 PHE 101 HA 0.04 0.20 1.18 -0.75 4.62 5.28 3h0tA1 PHE 101 HB2 0.01 -0.02 0.11 -0.04 3.15 3.20 3h0tA1 PHE 101 HB3 0.11 0.15 0.09 -0.04 3.06 3.36 3h0tA1 PHE 101 HD2 0.04 0.01 -0.07 -0.04 7.28 7.22 3h0tA1 PHE 101 HE2 -0.21 -0.02 -0.11 -0.04 7.38 7.01 3h0tA1 PHE 101 HZ -0.18 -0.02 -0.08 -0.04 7.32 6.99 3h0tA1 GLY 102 H 0.16 0.72 0.29 -0.55 8.43 9.05 3h0tA1 GLY 102 HA2 0.07 0.29 0.65 -0.51 4.01 4.51 3h0tA1 GLY 102 HA3 0.08 -0.13 0.33 -0.51 4.01 3.78 3h0tA1 GLY 103 H 0.08 0.11 0.25 -0.55 8.43 8.33 3h0tA1 GLY 103 HA2 0.15 0.11 0.38 -0.51 4.01 4.13 3h0tA1 GLY 103 HA3 0.08 0.01 0.39 -0.51 4.01 3.99 3h0tA1 GLY 104 H -0.01 -0.14 -0.16 -0.55 8.43 7.58 3h0tA1 GLY 104 HA2 -0.59 0.15 0.36 -0.51 4.01 3.42 3h0tA1 GLY 104 HA3 -0.80 0.12 0.51 -0.51 4.01 3.34 3h0tA1 THR 105 H -0.20 0.29 0.28 -0.55 8.28 8.11 3h0tA1 THR 105 HA -0.10 0.43 0.91 -0.75 4.39 4.88 3h0tA1 THR 105 HB 0.10 -0.09 0.09 -0.04 4.32 4.38 3h0tA1 THR 105 HG23 0.01 -0.04 -0.41 -0.04 1.22 0.74 3h0tA1 LYS 106 H -0.17 0.62 0.34 -0.55 8.42 8.66 3h0tA1 LYS 106 HA -0.03 0.14 0.81 -0.75 4.32 4.48 3h0tA1 LYS 106 HB2 -0.16 0.05 0.13 -0.04 1.87 1.85 3h0tA1 LYS 106 HB3 -0.13 -0.10 0.17 -0.04 1.79 1.69 3h0tA1 LYS 106 HG2 -0.06 -0.00 -0.39 -0.04 1.46 0.97 3h0tA1 LYS 106 HG3 -0.06 0.02 -0.08 -0.04 1.46 1.30 3h0tA1 LYS 106 HD2 -0.12 0.09 -0.04 -0.04 1.69 1.57 3h0tA1 LYS 106 HD3 -0.15 -0.09 -0.24 -0.04 1.68 1.16 3h0tA1 LYS 106 HE2 -0.38 -0.22 -0.13 -0.04 2.99 2.22 3h0tA1 LYS 106 HE3 -0.13 -0.02 -0.21 -0.04 2.99 2.60 3h0tA1 LEU 107 H 0.11 0.73 0.40 -0.55 8.37 9.06 3h0tA1 LEU 107 HA 0.02 0.23 0.79 -0.75 4.35 4.63 3h0tA1 LEU 107 HB2 0.13 -0.02 -0.01 -0.04 1.64 1.69 3h0tA1 LEU 107 HB3 0.34 0.07 0.27 -0.04 1.64 2.28 3h0tA1 LEU 107 HG 0.07 -0.09 -0.44 -0.04 1.64 1.14 3h0tA1 LEU 107 HD13 -0.05 0.01 -0.18 -0.04 0.93 0.67 3h0tA1 LEU 107 HD23 -0.03 0.04 -0.19 -0.04 0.89 0.67 3h0tA1 THR 108 H -0.02 0.53 0.41 -0.55 8.28 8.64 3h0tA1 THR 108 HA 0.02 0.17 0.91 -0.75 4.39 4.74 3h0tA1 THR 108 HB -0.11 -0.04 0.11 -0.04 4.32 4.24 3h0tA1 THR 108 HG23 -0.19 -0.01 -0.16 -0.04 1.22 0.82 3h0tA1 VAL 109 H 0.08 0.24 0.08 -0.55 8.24 8.09 3h0tA1 VAL 109 HA 0.04 0.33 0.81 -0.75 4.13 4.55 3h0tA1 VAL 109 HB 0.08 -0.01 0.09 -0.04 2.12 2.23 3h0tA1 VAL 109 HG13 0.04 -0.02 -0.37 -0.04 0.97 0.58 3h0tA1 VAL 109 HG23 0.04 0.05 -0.31 -0.04 0.95 0.70 3h0tA1 LEU 110 H 0.06 0.49 0.11 -0.55 8.37 8.49 3h0tA1 LEU 110 HA 0.28 -0.04 0.08 -0.75 4.35 3.92 3h0tA1 LEU 110 HB2 0.08 -0.04 0.03 -0.04 1.64 1.66 3h0tA1 LEU 110 HB3 0.15 0.07 -0.06 -0.04 1.64 1.75 3h0tA1 LEU 110 HG 0.05 -0.03 -0.12 -0.04 1.64 1.49 3h0tA1 LEU 110 HD13 0.05 -0.01 -0.14 -0.04 0.93 0.79 3h0tA1 LEU 110 HD23 0.13 0.02 -0.10 -0.04 0.89 0.89 3h0tA1 GLY 111 H 0.29 0.11 0.22 -0.55 8.43 8.50 3h0tA1 GLY 111 HA2 0.04 0.17 0.93 -0.51 4.01 4.64 3h0tA1 GLY 111 HA3 0.03 0.02 0.38 -0.51 4.01 3.92 3h0tA1 GLN 112 H 0.01 0.17 0.06 -0.55 8.47 8.16 3h0tA1 GLN 112 HA -0.07 0.10 0.43 -0.75 4.36 4.08 3h0tA1 GLN 112 HB2 -0.18 0.03 0.11 -0.04 2.15 2.07 3h0tA1 GLN 112 HB3 -0.22 0.09 -0.17 -0.04 2.02 1.68 3h0tA1 GLN 112 HG2 -1.21 -0.19 -0.16 -0.04 2.40 0.80 3h0tA1 GLN 112 HG3 -0.60 0.23 -0.34 -0.04 2.39 1.64 3h0tA1 GLN 112 HE21 -0.17 0.00 -0.11 -0.04 6.97 6.65 3h0tA1 GLN 112 HE22 -0.19 0.04 -0.08 -0.04 7.69 7.42 3h0tA1 PRO 113 HA 0.07 -0.02 0.45 -0.51 4.44 4.42 3h0tA1 PRO 113 HB2 0.03 0.08 -0.07 -0.04 2.28 2.28 3h0tA1 PRO 113 HB3 0.04 0.01 0.07 -0.04 2.02 2.09 3h0tA1 PRO 113 HG2 -0.01 0.03 0.05 -0.04 2.03 2.07 3h0tA1 PRO 113 HG3 0.01 0.01 0.05 -0.04 2.03 2.06 3h0tA1 PRO 113 HD2 -0.06 0.12 0.15 -0.04 3.68 3.85 3h0tA1 PRO 113 HD3 -0.04 0.11 0.17 -0.04 3.65 3.85 3h0tA1 LYS 114 H 0.14 0.02 0.15 -0.55 8.42 8.18 3h0tA1 LYS 114 HA 0.40 0.10 0.31 -0.75 4.32 4.38 3h0tA1 LYS 114 HB2 0.13 -0.07 0.08 -0.04 1.87 1.97 3h0tA1 LYS 114 HB3 0.19 0.11 0.09 -0.04 1.79 2.15 3h0tA1 LYS 114 HG2 0.18 0.00 -0.04 -0.04 1.46 1.56 3h0tA1 LYS 114 HG3 0.12 -0.06 0.07 -0.04 1.46 1.55 3h0tA1 LYS 114 HD2 0.05 -0.00 0.02 -0.04 1.69 1.72 3h0tA1 LYS 114 HD3 0.03 0.04 0.05 -0.04 1.68 1.76 3h0tA1 LYS 114 HE2 0.02 -0.04 -0.04 -0.04 2.99 2.90 3h0tA1 LYS 114 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.96 3h0tA1 ALA 115 H 0.29 0.64 0.34 -0.55 8.40 9.12 3h0tA1 ALA 115 HA 0.10 0.04 0.80 -0.75 4.34 4.52 3h0tA1 ALA 115 HB3 0.09 0.02 -0.05 -0.04 1.41 1.43 3h0tA1 ALA 116 H 0.05 0.08 0.11 -0.55 8.40 8.10 3h0tA1 ALA 116 HA -0.18 0.05 0.31 -0.75 4.34 3.76 3h0tA1 ALA 116 HB3 0.02 0.00 0.01 -0.04 1.41 1.40 3h0tA1 PRO 117 HA 0.09 0.23 0.16 -0.51 4.44 4.42 3h0tA1 PRO 117 HB2 -0.10 0.02 -0.28 -0.04 2.28 1.88 3h0tA1 PRO 117 HB3 -0.24 -0.03 -0.13 -0.04 2.02 1.58 3h0tA1 PRO 117 HG2 -0.16 0.01 -0.07 -0.04 2.03 1.77 3h0tA1 PRO 117 HG3 -0.38 0.01 -0.13 -0.04 2.03 1.48 3h0tA1 PRO 117 HD2 -0.16 0.06 0.11 -0.04 3.68 3.65 3h0tA1 PRO 117 HD3 -0.76 0.12 0.08 -0.04 3.65 3.04 3h0tA1 SER 118 H 0.06 0.53 0.25 -0.55 8.46 8.74 3h0tA1 SER 118 HA -0.01 0.11 0.76 -0.75 4.49 4.59 3h0tA1 SER 118 HB2 0.03 -0.03 0.09 -0.04 3.95 4.00 3h0tA1 SER 118 HB3 -0.00 -0.02 -0.04 -0.04 3.93 3.83 3h0tA1 VAL 119 H -0.04 0.23 0.11 -0.55 8.24 7.99 3h0tA1 VAL 119 HA -0.05 0.36 0.91 -0.75 4.13 4.60 3h0tA1 VAL 119 HB -0.08 -0.05 -0.00 -0.04 2.12 1.94 3h0tA1 VAL 119 HG13 -0.13 -0.01 -0.26 -0.04 0.97 0.53 3h0tA1 VAL 119 HG23 -0.10 0.02 -0.30 -0.04 0.95 0.53 3h0tA1 THR 120 H -0.06 0.67 0.27 -0.55 8.28 8.61 3h0tA1 THR 120 HA -0.16 0.20 0.92 -0.75 4.39 4.60 3h0tA1 THR 120 HB -0.26 -0.07 0.07 -0.04 4.32 4.01 3h0tA1 THR 120 HG23 -0.50 0.02 -0.07 -0.04 1.22 0.62 3h0tA1 LEU 121 H -0.17 0.21 0.07 -0.55 8.37 7.93 3h0tA1 LEU 121 HA -0.02 0.21 0.91 -0.75 4.35 4.70 3h0tA1 LEU 121 HB2 -0.08 -0.03 -0.05 -0.04 1.64 1.44 3h0tA1 LEU 121 HB3 -0.03 -0.02 0.00 -0.04 1.64 1.55 3h0tA1 LEU 121 HG 0.13 -0.00 -0.35 -0.04 1.64 1.38 3h0tA1 LEU 121 HD13 0.25 0.03 -0.20 -0.04 0.93 0.97 3h0tA1 LEU 121 HD23 0.10 -0.04 -0.14 -0.04 0.89 0.77 3h0tA1 PHE 122 H 0.21 0.70 0.30 -0.55 8.34 9.00 3h0tA1 PHE 122 HA 0.02 0.16 0.88 -0.75 4.62 4.93 3h0tA1 PHE 122 HB2 0.00 -0.09 0.22 -0.04 3.15 3.25 3h0tA1 PHE 122 HB3 -0.02 0.12 0.05 -0.04 3.06 3.16 3h0tA1 PHE 122 HD2 0.01 0.06 0.01 -0.04 7.28 7.32 3h0tA1 PHE 122 HE2 0.01 -0.02 -0.04 -0.04 7.38 7.28 3h0tA1 PHE 122 HZ 0.01 -0.02 -0.05 -0.04 7.32 7.22 3h0tA1 PRO 123 HA -0.25 0.06 0.44 -0.51 4.44 4.18 3h0tA1 PRO 123 HB2 -0.06 0.17 -0.08 -0.04 2.28 2.27 3h0tA1 PRO 123 HB3 0.16 0.01 0.03 -0.04 2.02 2.18 3h0tA1 PRO 123 HG2 0.10 0.00 0.01 -0.04 2.03 2.10 3h0tA1 PRO 123 HG3 0.15 0.03 0.05 -0.04 2.03 2.22 3h0tA1 PRO 123 HD2 0.18 0.03 0.24 -0.04 3.68 4.08 3h0tA1 PRO 123 HD3 0.08 0.27 0.19 -0.04 3.65 4.15 3h0tA1 PRO 124 HA -0.25 0.11 0.55 -0.51 4.44 4.34 3h0tA1 PRO 124 HB2 -0.43 0.07 -0.11 -0.04 2.28 1.77 3h0tA1 PRO 124 HB3 -0.44 -0.15 0.08 -0.04 2.02 1.47 3h0tA1 PRO 124 HG2 -2.22 0.06 -0.01 -0.04 2.03 -0.18 3h0tA1 PRO 124 HG3 -1.36 0.01 -0.12 -0.04 2.03 0.51 3h0tA1 PRO 124 HD2 -1.89 0.11 0.11 -0.04 3.68 1.97 3h0tA1 PRO 124 HD3 -1.24 0.12 0.02 -0.04 3.65 2.51 3h0tA1 SER 125 H -0.11 0.08 0.20 -0.55 8.46 8.08 3h0tA1 SER 125 HA -0.03 0.20 0.68 -0.75 4.49 4.58 3h0tA1 SER 125 HB2 -0.03 -0.06 0.15 -0.04 3.95 3.97 3h0tA1 SER 125 HB3 -0.05 0.15 0.15 -0.04 3.93 4.13 3h0tA1 SER 126 H 0.00 0.20 0.19 -0.55 8.46 8.31 3h0tA1 SER 126 HA 0.02 0.14 0.44 -0.75 4.49 4.34 3h0tA1 SER 126 HB2 0.04 0.09 0.16 -0.04 3.95 4.20 3h0tA1 SER 126 HB3 0.02 -0.06 0.15 -0.04 3.93 3.99 3h0tA1 GLU 127 H -0.01 0.06 -0.17 -0.55 8.60 7.94 3h0tA1 GLU 127 HA -0.01 0.10 0.37 -0.75 4.29 4.00 3h0tA1 GLU 127 HB2 -0.02 -0.04 0.06 -0.04 2.09 2.04 3h0tA1 GLU 127 HB3 -0.02 0.06 -0.01 -0.04 1.99 1.98 3h0tA1 GLU 127 HG2 -0.01 0.05 0.02 -0.04 2.34 2.36 3h0tA1 GLU 127 HG3 -0.01 -0.06 0.04 -0.04 2.34 2.27 3h0tA1 GLU 128 H -0.04 0.06 -0.23 -0.55 8.60 7.84 3h0tA1 GLU 128 HA -0.04 0.08 0.53 -0.75 4.29 4.11 3h0tA1 GLU 128 HB2 -0.07 -0.07 0.10 -0.04 2.09 2.01 3h0tA1 GLU 128 HB3 -0.09 0.08 0.07 -0.04 1.99 2.00 3h0tA1 GLU 128 HG2 -0.06 0.03 -0.18 -0.04 2.34 2.08 3h0tA1 GLU 128 HG3 -0.06 0.01 -0.02 -0.04 2.34 2.23 3h0tA1 LEU 129 H -0.04 0.40 -0.16 -0.55 8.37 8.03 3h0tA1 LEU 129 HA -0.01 0.18 0.47 -0.75 4.35 4.24 3h0tA1 LEU 129 HB2 0.02 0.13 0.14 -0.04 1.64 1.89 3h0tA1 LEU 129 HB3 0.05 -0.06 0.05 -0.04 1.64 1.65 3h0tA1 LEU 129 HG -0.07 0.15 -0.06 -0.04 1.64 1.63 3h0tA1 LEU 129 HD13 0.14 -0.01 -0.05 -0.04 0.93 0.97 3h0tA1 LEU 129 HD23 -0.03 0.05 -0.02 -0.04 0.89 0.84 3h0tA1 GLN 130 H -0.00 0.34 -0.27 -0.55 8.47 7.99 3h0tA1 GLN 130 HA 0.01 0.03 0.46 -0.75 4.36 4.10 3h0tA1 GLN 130 HB2 -0.00 0.19 0.12 -0.04 2.15 2.42 3h0tA1 GLN 130 HB3 0.00 -0.04 0.01 -0.04 2.02 1.95 3h0tA1 GLN 130 HG2 0.01 0.14 0.05 -0.04 2.40 2.56 3h0tA1 GLN 130 HG3 0.01 -0.06 0.02 -0.04 2.39 2.31 3h0tA1 GLN 130 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.92 3h0tA1 GLN 130 HE22 0.02 0.02 -0.01 -0.04 7.69 7.68 3h0tA1 ALA 131 H -0.01 0.30 -0.38 -0.55 8.40 7.75 3h0tA1 ALA 131 HA -0.01 0.06 0.64 -0.75 4.34 4.27 3h0tA1 ALA 131 HB3 -0.02 -0.00 0.13 -0.04 1.41 1.48 3h0tA1 ASN 132 H -0.00 0.38 -0.69 -0.55 8.53 7.67 3h0tA1 ASN 132 HA 0.01 0.09 0.37 -0.75 4.76 4.47 3h0tA1 ASN 132 HB2 0.00 -0.00 -0.24 -0.04 2.88 2.59 3h0tA1 ASN 132 HB3 -0.00 0.10 0.21 -0.04 2.79 3.06 3h0tA1 ASN 132 HD21 0.01 -0.08 0.08 -0.04 7.03 7.00 3h0tA1 ASN 132 HD22 0.00 0.03 0.09 -0.04 7.74 7.82 3h0tA1 LYS 133 H -0.03 0.46 -0.09 -0.55 8.42 8.21 3h0tA1 LYS 133 HA -0.03 0.17 0.81 -0.75 4.32 4.52 3h0tA1 LYS 133 HB2 -0.05 -0.04 -0.15 -0.04 1.87 1.58 3h0tA1 LYS 133 HB3 -0.06 -0.07 -0.00 -0.04 1.79 1.61 3h0tA1 LYS 133 HG2 -0.03 0.14 -0.55 -0.04 1.46 0.98 3h0tA1 LYS 133 HG3 -0.04 -0.05 -0.11 -0.04 1.46 1.22 3h0tA1 LYS 133 HD2 -0.05 -0.06 -0.00 -0.04 1.69 1.54 3h0tA1 LYS 133 HD3 -0.03 0.13 0.11 -0.04 1.68 1.85 3h0tA1 LYS 133 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.87 3h0tA1 LYS 133 HE3 -0.03 -0.06 -0.02 -0.04 2.99 2.83 3h0tA1 ALA 134 H -0.08 0.45 0.09 -0.55 8.40 8.31 3h0tA1 ALA 134 HA -0.19 0.07 0.81 -0.75 4.34 4.28 3h0tA1 ALA 134 HB3 -0.17 0.01 -0.32 -0.04 1.41 0.88 3h0tA1 THR 135 H -0.19 0.14 0.10 -0.55 8.28 7.77 3h0tA1 THR 135 HA -0.17 0.30 1.06 -0.75 4.39 4.82 3h0tA1 THR 135 HB -0.08 -0.07 0.07 -0.04 4.32 4.20 3h0tA1 THR 135 HG23 0.00 0.02 -0.23 -0.04 1.22 0.97 3h0tA1 LEU 136 H -0.26 0.69 0.29 -0.55 8.37 8.54 3h0tA1 LEU 136 HA -0.09 0.27 0.77 -0.75 4.35 4.54 3h0tA1 LEU 136 HB2 -0.38 -0.03 0.19 -0.04 1.64 1.38 3h0tA1 LEU 136 HB3 0.26 0.01 -0.07 -0.04 1.64 1.80 3h0tA1 LEU 136 HG -0.41 -0.05 -0.11 -0.04 1.64 1.02 3h0tA1 LEU 136 HD13 -0.23 0.01 -0.09 -0.04 0.93 0.58 3h0tA1 LEU 136 HD23 0.13 0.03 -0.12 -0.04 0.89 0.89 3h0tA1 VAL 137 H 0.15 0.52 0.21 -0.55 8.24 8.57 3h0tA1 VAL 137 HA 0.04 0.23 1.02 -0.75 4.13 4.66 3h0tA1 VAL 137 HB 0.21 -0.06 0.16 -0.04 2.12 2.39 3h0tA1 VAL 137 HG13 -0.05 -0.01 -0.15 -0.04 0.97 0.73 3h0tA1 VAL 137 HG23 0.13 0.01 -0.15 -0.04 0.95 0.90 3h0tA1 CYS 138 H 0.15 0.90 0.30 -0.55 8.50 9.30 3h0tA1 CYS 138 HA 0.05 0.19 1.00 -0.75 4.58 5.06 3h0tA1 CYS 138 HB2 -0.03 -0.02 -0.06 -0.04 2.97 2.82 3h0tA1 CYS 138 HB3 0.08 -0.05 0.15 -0.04 2.97 3.11 3h0tA1 LEU 139 H 0.06 0.68 0.29 -0.55 8.37 8.86 3h0tA1 LEU 139 HA 0.05 0.13 0.85 -0.75 4.35 4.63 3h0tA1 LEU 139 HB2 0.20 -0.02 0.03 -0.04 1.64 1.81 3h0tA1 LEU 139 HB3 0.13 0.07 0.20 -0.04 1.64 2.00 3h0tA1 LEU 139 HG 0.07 -0.03 -0.35 -0.04 1.64 1.29 3h0tA1 LEU 139 HD13 0.08 0.00 -0.09 -0.04 0.93 0.89 3h0tA1 LEU 139 HD23 0.12 -0.01 -0.09 -0.04 0.89 0.87 3h0tA1 ILE 140 H 0.08 0.61 0.30 -0.55 8.25 8.69 3h0tA1 ILE 140 HA 0.02 0.25 0.81 -0.75 4.18 4.50 3h0tA1 ILE 140 HB 0.11 -0.11 0.09 -0.04 1.89 1.94 3h0tA1 ILE 140 HG12 -0.10 0.02 -0.32 -0.04 1.49 1.05 3h0tA1 ILE 140 HG13 -0.03 -0.07 -0.59 -0.04 1.21 0.48 3h0tA1 ILE 140 HG23 -0.20 0.00 -0.20 -0.04 0.93 0.49 3h0tA1 ILE 140 HD13 -0.06 -0.02 -0.29 -0.04 0.88 0.47 3h0tA1 SER 141 H 0.11 0.85 0.34 -0.55 8.46 9.21 3h0tA1 SER 141 HA 0.19 0.20 1.39 -0.75 4.49 5.52 3h0tA1 SER 141 HB2 0.06 -0.06 0.04 -0.04 3.95 3.95 3h0tA1 SER 141 HB3 0.08 -0.02 -0.26 -0.04 3.93 3.69 3h0tA1 ASP 142 H 0.01 0.17 0.17 -0.55 8.40 8.20 3h0tA1 ASP 142 HA -0.03 -0.05 0.26 -0.75 4.63 4.06 3h0tA1 ASP 142 HB2 0.03 -0.09 -0.34 -0.04 2.71 2.27 3h0tA1 ASP 142 HB3 0.04 0.11 0.13 -0.04 2.70 2.94 3h0tA1 PHE 143 H -0.30 0.36 -0.05 -0.55 8.34 7.80 3h0tA1 PHE 143 HA -0.04 0.47 0.87 -0.75 4.62 5.17 3h0tA1 PHE 143 HB2 -0.49 0.05 -0.03 -0.04 3.15 2.64 3h0tA1 PHE 143 HB3 -0.24 -0.05 -0.23 -0.04 3.06 2.49 3h0tA1 PHE 143 HD2 0.03 0.13 -0.36 -0.04 7.28 7.04 3h0tA1 PHE 143 HE2 0.02 -0.04 -0.42 -0.04 7.38 6.90 3h0tA1 PHE 143 HZ 0.08 0.03 -0.41 -0.04 7.32 6.98 3h0tA1 TYR 144 H 0.26 0.59 0.16 -0.55 8.29 8.75 3h0tA1 TYR 144 HA 0.21 -0.09 0.43 -0.75 4.56 4.36 3h0tA1 TYR 144 HB2 0.10 0.05 -0.33 -0.04 3.06 2.84 3h0tA1 TYR 144 HB3 0.11 0.05 -0.02 -0.04 2.98 3.08 3h0tA1 TYR 144 HD2 0.17 0.05 -0.18 -0.04 7.15 7.15 3h0tA1 TYR 144 HE2 0.12 0.03 -0.03 -0.04 6.85 6.93 3h0tA1 PRO 145 HA -0.94 0.10 0.30 -0.51 4.44 3.39 3h0tA1 PRO 145 HB2 -0.17 0.03 -0.13 -0.04 2.28 1.98 3h0tA1 PRO 145 HB3 -0.34 0.03 0.01 -0.04 2.02 1.68 3h0tA1 PRO 145 HG2 -0.15 0.03 0.01 -0.04 2.03 1.87 3h0tA1 PRO 145 HG3 -0.30 0.02 -0.02 -0.04 2.03 1.69 3h0tA1 PRO 145 HD2 -0.13 0.06 0.22 -0.04 3.68 3.79 3h0tA1 PRO 145 HD3 0.03 0.15 0.39 -0.04 3.65 4.17 3h0tA1 GLY 146 H -0.50 0.17 -0.02 -0.55 8.43 7.54 3h0tA1 GLY 146 HA2 -0.06 0.15 0.14 -0.51 4.01 3.73 3h0tA1 GLY 146 HA3 -1.62 0.03 0.25 -0.51 4.01 2.16 3h0tA1 ALA 147 H 0.21 0.54 -0.19 -0.55 8.40 8.41 3h0tA1 ALA 147 HA 0.11 0.18 0.81 -0.75 4.34 4.69 3h0tA1 ALA 147 HB3 0.04 -0.00 -0.10 -0.04 1.41 1.31 3h0tA1 VAL 148 H 0.12 0.24 0.13 -0.55 8.24 8.17 3h0tA1 VAL 148 HA -0.06 0.27 0.92 -0.75 4.13 4.51 3h0tA1 VAL 148 HB -0.21 0.02 -0.02 -0.04 2.12 1.87 3h0tA1 VAL 148 HG13 -0.65 -0.01 -0.24 -0.04 0.97 0.03 3h0tA1 VAL 148 HG23 -0.16 -0.02 -0.21 -0.04 0.95 0.51 3h0tA1 THR 149 H -0.13 0.50 0.33 -0.55 8.28 8.43 3h0tA1 THR 149 HA -0.13 0.16 0.83 -0.75 4.39 4.50 3h0tA1 THR 149 HB -0.14 -0.07 0.14 -0.04 4.32 4.20 3h0tA1 THR 149 HG23 -0.09 0.00 -0.11 -0.04 1.22 0.99 3h0tA1 VAL 150 H -0.03 0.20 0.14 -0.55 8.24 8.00 3h0tA1 VAL 150 HA -0.12 0.42 1.14 -0.75 4.13 4.81 3h0tA1 VAL 150 HB 0.03 -0.03 0.03 -0.04 2.12 2.12 3h0tA1 VAL 150 HG13 -0.12 0.01 -0.12 -0.04 0.97 0.69 3h0tA1 VAL 150 HG23 -0.06 -0.00 -0.23 -0.04 0.95 0.62 3h0tA1 ALA 151 H -0.17 0.56 0.36 -0.55 8.40 8.61 3h0tA1 ALA 151 HA 0.08 0.15 0.77 -0.75 4.34 4.58 3h0tA1 ALA 151 HB3 -0.01 -0.00 -0.04 -0.04 1.41 1.31 3h0tA1 TRP 152 H 0.24 0.31 0.29 -0.55 7.97 8.25 3h0tA1 TRP 152 HA 0.03 0.29 1.08 -0.75 4.62 5.26 3h0tA1 TRP 152 HB2 0.04 0.12 0.11 -0.04 3.23 3.46 3h0tA1 TRP 152 HB3 0.07 0.01 -0.01 -0.04 3.23 3.26 3h0tA1 TRP 152 HD1 0.02 -0.01 -0.21 -0.04 7.22 6.98 3h0tA1 TRP 152 HE1 -0.00 -0.05 -0.23 -0.04 10.20 9.87 3h0tA1 TRP 152 HE3 0.11 0.08 -0.08 -0.04 7.59 7.66 3h0tA1 TRP 152 HZ2 -0.05 0.03 -0.46 -0.04 7.44 6.93 3h0tA1 TRP 152 HZ3 0.06 -0.02 -0.24 -0.04 7.13 6.89 3h0tA1 TRP 152 HH2 -0.01 -0.04 -0.42 -0.04 7.19 6.68 3h0tA1 LYS 153 H 0.22 0.58 0.32 -0.55 8.42 8.98 3h0tA1 LYS 153 HA 0.13 0.19 0.81 -0.75 4.32 4.69 3h0tA1 LYS 153 HB2 0.05 -0.10 -0.13 -0.04 1.87 1.65 3h0tA1 LYS 153 HB3 0.03 0.12 -0.44 -0.04 1.79 1.45 3h0tA1 LYS 153 HG2 0.04 0.02 -0.46 -0.04 1.46 1.01 3h0tA1 LYS 153 HG3 0.03 -0.11 -0.57 -0.04 1.46 0.77 3h0tA1 LYS 153 HD2 -0.01 -0.06 -0.25 -0.04 1.69 1.34 3h0tA1 LYS 153 HD3 0.00 0.07 -0.30 -0.04 1.68 1.41 3h0tA1 LYS 153 HE2 -0.00 0.05 -0.18 -0.04 2.99 2.82 3h0tA1 LYS 153 HE3 -0.01 -0.05 -0.23 -0.04 2.99 2.65 3h0tA1 ALA 154 H 0.01 0.71 0.12 -0.55 8.40 8.70 3h0tA1 ALA 154 HA -0.49 0.19 0.98 -0.75 4.34 4.26 3h0tA1 ALA 154 HB3 -0.41 -0.00 0.04 -0.04 1.41 0.99 3h0tA1 ASP 155 H -0.35 0.76 0.28 -0.55 8.40 8.54 3h0tA1 ASP 155 HA -0.08 -0.02 0.33 -0.75 4.63 4.11 3h0tA1 ASP 155 HB2 0.03 0.17 0.18 -0.04 2.71 3.05 3h0tA1 ASP 155 HB3 -0.00 -0.05 0.28 -0.04 2.70 2.88 3h0tA1 SER 156 H -0.01 0.09 0.18 -0.55 8.46 8.18 3h0tA1 SER 156 HA -0.01 0.25 0.83 -0.75 4.49 4.80 3h0tA1 SER 156 HB2 -0.00 -0.01 0.05 -0.04 3.95 3.94 3h0tA1 SER 156 HB3 -0.00 0.01 0.11 -0.04 3.93 4.01 3h0tA1 SER 157 H -0.00 0.59 -0.04 -0.55 8.46 8.46 3h0tA1 SER 157 HA 0.02 0.17 0.75 -0.75 4.49 4.67 3h0tA1 SER 157 HB2 0.03 0.03 0.12 -0.04 3.95 4.08 3h0tA1 SER 157 HB3 0.03 0.05 0.10 -0.04 3.93 4.07 3h0tA1 PRO 158 HA 0.07 0.22 0.62 -0.51 4.44 4.84 3h0tA1 PRO 158 HB2 0.04 -0.04 0.04 -0.04 2.28 2.28 3h0tA1 PRO 158 HB3 0.05 0.05 0.09 -0.04 2.02 2.16 3h0tA1 PRO 158 HG2 0.02 0.01 0.09 -0.04 2.03 2.11 3h0tA1 PRO 158 HG3 0.02 0.07 0.07 -0.04 2.03 2.15 3h0tA1 PRO 158 HD2 0.03 0.06 0.24 -0.04 3.68 3.96 3h0tA1 PRO 158 HD3 0.02 0.24 0.30 -0.04 3.65 4.17 3h0tA1 VAL 159 H 0.13 0.69 0.33 -0.55 8.24 8.84 3h0tA1 VAL 159 HA 0.07 0.09 0.84 -0.75 4.13 4.37 3h0tA1 VAL 159 HB 0.20 -0.01 -0.10 -0.04 2.12 2.17 3h0tA1 VAL 159 HG13 0.04 0.00 -0.18 -0.04 0.97 0.79 3h0tA1 VAL 159 HG23 0.12 0.00 -0.19 -0.04 0.95 0.83 3h0tA1 LYS 160 H 0.05 0.03 0.13 -0.55 8.42 8.08 3h0tA1 LYS 160 HA 0.07 0.21 0.89 -0.75 4.32 4.73 3h0tA1 LYS 160 HB2 0.04 -0.04 0.09 -0.04 1.87 1.92 3h0tA1 LYS 160 HB3 0.04 0.02 -0.01 -0.04 1.79 1.80 3h0tA1 LYS 160 HG2 0.06 -0.04 -0.31 -0.04 1.46 1.13 3h0tA1 LYS 160 HG3 0.04 0.01 -0.05 -0.04 1.46 1.42 3h0tA1 LYS 160 HD2 0.04 -0.00 0.02 -0.04 1.69 1.71 3h0tA1 LYS 160 HD3 0.07 0.05 0.04 -0.04 1.68 1.80 3h0tA1 LYS 160 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.97 3h0tA1 LYS 160 HE3 0.04 0.03 0.01 -0.04 2.99 3.03 3h0tA1 ALA 161 H 0.02 -0.03 0.15 -0.55 8.40 7.99 3h0tA1 ALA 161 HA -0.00 0.05 0.51 -0.75 4.34 4.14 3h0tA1 ALA 161 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 3h0tA1 GLY 162 H -0.03 0.13 0.22 -0.55 8.43 8.20 3h0tA1 GLY 162 HA2 -0.07 -0.02 0.34 -0.51 4.01 3.76 3h0tA1 GLY 162 HA3 -0.09 0.19 0.29 -0.51 4.01 3.89 3h0tA1 VAL 163 H -0.05 0.22 -0.16 -0.55 8.24 7.70 3h0tA1 VAL 163 HA -0.21 0.44 1.03 -0.75 4.13 4.63 3h0tA1 VAL 163 HB 0.02 0.05 0.11 -0.04 2.12 2.27 3h0tA1 VAL 163 HG13 0.15 -0.02 -0.17 -0.04 0.97 0.88 3h0tA1 VAL 163 HG23 -0.17 0.02 -0.14 -0.04 0.95 0.61 3h0tA1 GLU 164 H 0.05 0.47 0.37 -0.55 8.60 8.94 3h0tA1 GLU 164 HA 0.07 0.15 0.59 -0.75 4.29 4.35 3h0tA1 GLU 164 HB2 0.11 -0.05 0.03 -0.04 2.09 2.14 3h0tA1 GLU 164 HB3 0.08 0.01 -0.00 -0.04 1.99 2.04 3h0tA1 GLU 164 HG2 -0.02 -0.03 -0.42 -0.04 2.34 1.83 3h0tA1 GLU 164 HG3 -0.03 -0.03 -0.08 -0.04 2.34 2.15 3h0tA1 THR 165 H 0.11 0.24 0.16 -0.55 8.28 8.24 3h0tA1 THR 165 HA 0.16 0.21 1.14 -0.75 4.39 5.15 3h0tA1 THR 165 HB 0.11 -0.02 0.05 -0.04 4.32 4.43 3h0tA1 THR 165 HG23 0.10 0.08 -0.01 -0.04 1.22 1.34 3h0tA1 THR 166 H 0.12 0.48 0.32 -0.55 8.28 8.66 3h0tA1 THR 166 HA 0.11 0.15 0.93 -0.75 4.39 4.83 3h0tA1 THR 166 HB 0.10 0.11 0.08 -0.04 4.32 4.57 3h0tA1 THR 166 HG23 0.15 -0.01 -0.03 -0.04 1.22 1.30 3h0tA1 THR 167 H 0.09 0.08 0.18 -0.55 8.28 8.08 3h0tA1 THR 167 HA 0.11 0.11 0.51 -0.75 4.39 4.37 3h0tA1 THR 167 HB 0.08 -0.06 0.14 -0.04 4.32 4.44 3h0tA1 THR 167 HG23 0.08 0.06 0.04 -0.04 1.22 1.36 3h0tA1 PRO 168 HA 0.24 0.24 0.55 -0.51 4.44 4.96 3h0tA1 PRO 168 HB2 0.11 0.11 0.00 -0.04 2.28 2.46 3h0tA1 PRO 168 HB3 0.38 -0.07 -0.14 -0.04 2.02 2.15 3h0tA1 PRO 168 HG2 0.24 -0.08 -0.07 -0.04 2.03 2.08 3h0tA1 PRO 168 HG3 0.32 0.01 -0.04 -0.04 2.03 2.27 3h0tA1 PRO 168 HD2 0.12 0.10 0.24 -0.04 3.68 4.09 3h0tA1 PRO 168 HD3 0.14 0.14 0.27 -0.04 3.65 4.16 3h0tA1 SER 169 H 0.18 0.60 0.44 -0.55 8.46 9.14 3h0tA1 SER 169 HA 0.27 0.16 0.77 -0.75 4.49 4.95 3h0tA1 SER 169 HB2 0.07 -0.07 0.13 -0.04 3.95 4.03 3h0tA1 SER 169 HB3 0.10 0.14 -0.19 -0.04 3.93 3.94 3h0tA1 LYS 170 H -0.07 0.14 0.16 -0.55 8.42 8.09 3h0tA1 LYS 170 HA -0.65 0.12 0.08 -0.75 4.32 3.12 3h0tA1 LYS 170 HB2 -0.15 -0.05 0.12 -0.04 1.87 1.74 3h0tA1 LYS 170 HB3 -0.24 0.14 -0.05 -0.04 1.79 1.60 3h0tA1 LYS 170 HG2 -0.84 0.08 -0.09 -0.04 1.46 0.56 3h0tA1 LYS 170 HG3 -0.27 -0.03 0.02 -0.04 1.46 1.13 3h0tA1 LYS 170 HD2 -0.09 -0.03 0.01 -0.04 1.69 1.54 3h0tA1 LYS 170 HD3 -0.15 0.02 0.01 -0.04 1.68 1.51 3h0tA1 LYS 170 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.93 3h0tA1 LYS 170 HE3 -0.02 0.05 0.02 -0.04 2.99 3.00 3h0tA1 GLN 171 H -0.25 0.84 0.35 -0.55 8.47 8.87 3h0tA1 GLN 171 HA -0.07 0.17 0.82 -0.75 4.36 4.52 3h0tA1 GLN 171 HB2 -0.10 -0.09 -0.06 -0.04 2.15 1.85 3h0tA1 GLN 171 HB3 -0.06 -0.10 0.11 -0.04 2.02 1.93 3h0tA1 GLN 171 HG2 -0.05 0.03 -0.06 -0.04 2.40 2.28 3h0tA1 GLN 171 HG3 -0.12 0.08 -0.19 -0.04 2.39 2.11 3h0tA1 GLN 171 HE21 -0.03 0.04 -0.06 -0.04 6.97 6.88 3h0tA1 GLN 171 HE22 -0.06 -0.09 -0.10 -0.04 7.69 7.39 3h0tA1 SER 172 H -0.05 0.14 0.14 -0.55 8.46 8.15 3h0tA1 SER 172 HA -0.05 0.12 0.32 -0.75 4.49 4.13 3h0tA1 SER 172 HB2 -0.03 -0.03 0.10 -0.04 3.95 3.95 3h0tA1 SER 172 HB3 -0.03 0.04 0.06 -0.04 3.93 3.96 3h0tA1 ASN 173 H -0.07 0.00 -0.33 -0.55 8.53 7.59 3h0tA1 ASN 173 HA -0.06 0.23 0.70 -0.75 4.76 4.88 3h0tA1 ASN 173 HB2 -0.06 0.06 0.13 -0.04 2.88 2.97 3h0tA1 ASN 173 HB3 -0.04 -0.02 0.02 -0.04 2.79 2.71 3h0tA1 ASN 173 HD21 -0.03 0.01 -0.05 -0.04 7.03 6.91 3h0tA1 ASN 173 HD22 -0.03 0.04 -0.02 -0.04 7.74 7.68 3h0tA1 ASN 174 H -0.12 0.56 -0.37 -0.55 8.53 8.05 3h0tA1 ASN 174 HA -0.18 0.05 0.29 -0.75 4.76 4.17 3h0tA1 ASN 174 HB2 -0.10 0.21 -0.09 -0.04 2.88 2.86 3h0tA1 ASN 174 HB3 -0.09 -0.06 0.14 -0.04 2.79 2.74 3h0tA1 ASN 174 HD21 -0.04 -0.03 -0.04 -0.04 7.03 6.88 3h0tA1 ASN 174 HD22 -0.06 0.02 -0.14 -0.04 7.74 7.52 3h0tA1 LYS 175 H -0.11 -0.04 -0.57 -0.55 8.42 7.15 3h0tA1 LYS 175 HA 0.11 0.25 0.73 -0.75 4.32 4.65 3h0tA1 LYS 175 HB2 -0.06 -0.15 -0.10 -0.04 1.87 1.53 3h0tA1 LYS 175 HB3 -0.01 0.05 -0.17 -0.04 1.79 1.62 3h0tA1 LYS 175 HG2 -0.01 0.06 -0.21 -0.04 1.46 1.26 3h0tA1 LYS 175 HG3 -0.07 -0.00 -0.18 -0.04 1.46 1.17 3h0tA1 LYS 175 HD2 -0.00 -0.11 -0.10 -0.04 1.69 1.43 3h0tA1 LYS 175 HD3 0.05 0.18 -0.27 -0.04 1.68 1.61 3h0tA1 LYS 175 HE2 0.01 0.03 -0.08 -0.04 2.99 2.91 3h0tA1 LYS 175 HE3 -0.04 0.04 -0.12 -0.04 2.99 2.84 3h0tA1 TYR 176 H -0.19 0.61 0.19 -0.55 8.29 8.35 3h0tA1 TYR 176 HA -0.21 0.22 0.68 -0.75 4.56 4.49 3h0tA1 TYR 176 HB2 -1.15 0.06 -0.09 -0.04 3.06 1.83 3h0tA1 TYR 176 HB3 -0.55 0.05 -0.13 -0.04 2.98 2.31 3h0tA1 TYR 176 HD2 -0.03 0.07 -0.29 -0.04 7.15 6.86 3h0tA1 TYR 176 HE2 0.09 0.02 -0.05 -0.04 6.85 6.87 3h0tA1 ALA 177 H -0.03 0.71 0.38 -0.55 8.40 8.91 3h0tA1 ALA 177 HA 0.16 0.23 0.87 -0.75 4.34 4.84 3h0tA1 ALA 177 HB3 0.05 -0.02 0.10 -0.04 1.41 1.50 3h0tA1 ALA 178 H 0.28 0.72 0.38 -0.55 8.40 9.24 3h0tA1 ALA 178 HA 0.17 0.15 0.47 -0.75 4.34 4.37 3h0tA1 ALA 178 HB3 0.23 0.04 -0.05 -0.04 1.41 1.59 3h0tA1 SER 179 H 0.09 0.23 0.23 -0.55 8.46 8.46 3h0tA1 SER 179 HA -0.02 0.32 1.02 -0.75 4.49 5.05 3h0tA1 SER 179 HB2 -0.24 0.03 0.09 -0.04 3.95 3.78 3h0tA1 SER 179 HB3 0.01 -0.00 -0.05 -0.04 3.93 3.84 3h0tA1 SER 180 H -0.15 0.56 0.40 -0.55 8.46 8.72 3h0tA1 SER 180 HA 0.06 0.25 0.82 -0.75 4.49 4.87 3h0tA1 SER 180 HB2 0.13 0.03 -0.12 -0.04 3.95 3.96 3h0tA1 SER 180 HB3 0.24 -0.05 -0.01 -0.04 3.93 4.07 3h0tA1 TYR 181 H 0.19 0.52 0.37 -0.55 8.29 8.82 3h0tA1 TYR 181 HA -0.02 0.36 0.98 -0.75 4.56 5.13 3h0tA1 TYR 181 HB2 -0.06 -0.06 0.13 -0.04 3.06 3.03 3h0tA1 TYR 181 HB3 -0.11 0.01 -0.03 -0.04 2.98 2.81 3h0tA1 TYR 181 HD2 0.00 0.09 -0.13 -0.04 7.15 7.07 3h0tA1 TYR 181 HE2 0.02 -0.01 -0.13 -0.04 6.85 6.68 3h0tA1 LEU 182 H -0.47 0.54 0.27 -0.55 8.37 8.17 3h0tA1 LEU 182 HA -0.63 0.26 0.74 -0.75 4.35 3.96 3h0tA1 LEU 182 HB2 -2.59 0.00 -0.04 -0.04 1.64 -1.03 3h0tA1 LEU 182 HB3 -1.04 -0.10 0.16 -0.04 1.64 0.61 3h0tA1 LEU 182 HG -0.41 -0.03 -0.27 -0.04 1.64 0.89 3h0tA1 LEU 182 HD13 -0.38 0.02 -0.13 -0.04 0.93 0.40 3h0tA1 LEU 182 HD23 -0.09 -0.02 -0.13 -0.04 0.89 0.61 3h0tA1 SER 183 H -0.21 0.79 0.19 -0.55 8.46 8.68 3h0tA1 SER 183 HA -0.16 0.13 1.02 -0.75 4.49 4.72 3h0tA1 SER 183 HB2 -0.10 -0.02 0.17 -0.04 3.95 3.95 3h0tA1 SER 183 HB3 -0.09 -0.02 0.02 -0.04 3.93 3.80 3h0tA1 LEU 184 H -0.12 0.73 0.36 -0.55 8.37 8.80 3h0tA1 LEU 184 HA -0.03 0.09 0.74 -0.75 4.35 4.39 3h0tA1 LEU 184 HB2 -0.04 0.04 -0.08 -0.04 1.64 1.52 3h0tA1 LEU 184 HB3 0.05 -0.09 0.02 -0.04 1.64 1.58 3h0tA1 LEU 184 HG -0.24 0.02 -0.45 -0.04 1.64 0.93 3h0tA1 LEU 184 HD13 -0.36 -0.00 -0.19 -0.04 0.93 0.34 3h0tA1 LEU 184 HD23 -0.03 0.02 -0.15 -0.04 0.89 0.69 3h0tA1 THR 185 H 0.03 0.08 0.14 -0.55 8.28 7.99 3h0tA1 THR 185 HA 0.01 0.30 0.76 -0.75 4.39 4.71 3h0tA1 THR 185 HB 0.04 0.06 0.14 -0.04 4.32 4.52 3h0tA1 THR 185 HG23 0.02 0.04 0.06 -0.04 1.22 1.30 3h0tA1 PRO 186 HA 0.21 0.09 0.36 -0.51 4.44 4.59 3h0tA1 PRO 186 HB2 0.09 0.03 -0.02 -0.04 2.28 2.33 3h0tA1 PRO 186 HB3 0.12 0.07 0.05 -0.04 2.02 2.22 3h0tA1 PRO 186 HG2 0.04 0.10 0.03 -0.04 2.03 2.15 3h0tA1 PRO 186 HG3 0.03 0.12 -0.16 -0.04 2.03 1.98 3h0tA1 PRO 186 HD2 0.04 0.08 0.13 -0.04 3.68 3.89 3h0tA1 PRO 186 HD3 0.02 0.29 -0.13 -0.04 3.65 3.78 3h0tA1 GLU 187 H 0.08 0.09 -0.32 -0.55 8.60 7.90 3h0tA1 GLU 187 HA 0.07 0.12 0.27 -0.75 4.29 4.00 3h0tA1 GLU 187 HB2 0.06 -0.05 0.02 -0.04 2.09 2.07 3h0tA1 GLU 187 HB3 0.04 0.06 -0.02 -0.04 1.99 2.03 3h0tA1 GLU 187 HG2 0.03 0.03 0.01 -0.04 2.34 2.37 3h0tA1 GLU 187 HG3 0.03 0.05 -0.01 -0.04 2.34 2.37 3h0tA1 GLN 188 H 0.11 0.00 -0.15 -0.55 8.47 7.89 3h0tA1 GLN 188 HA 0.19 0.07 0.47 -0.75 4.36 4.33 3h0tA1 GLN 188 HB2 0.14 -0.00 0.15 -0.04 2.15 2.39 3h0tA1 GLN 188 HB3 0.23 0.07 -0.06 -0.04 2.02 2.21 3h0tA1 GLN 188 HG2 0.16 0.06 0.04 -0.04 2.40 2.61 3h0tA1 GLN 188 HG3 0.10 -0.07 0.06 -0.04 2.39 2.44 3h0tA1 GLN 188 HE21 0.04 0.03 0.02 -0.04 6.97 7.02 3h0tA1 GLN 188 HE22 0.07 0.02 0.02 -0.04 7.69 7.76 3h0tA1 TRP 189 H 0.31 0.52 -0.21 -0.55 7.97 8.04 3h0tA1 TRP 189 HA 0.14 0.02 0.34 -0.75 4.62 4.36 3h0tA1 TRP 189 HB2 -0.08 -0.04 -0.05 -0.04 3.23 3.02 3h0tA1 TRP 189 HB3 0.01 0.03 0.06 -0.04 3.23 3.30 3h0tA1 TRP 189 HD1 0.03 0.00 -0.05 -0.04 7.22 7.16 3h0tA1 TRP 189 HE1 0.04 0.04 -0.02 -0.04 10.20 10.23 3h0tA1 TRP 189 HE3 -0.33 -0.01 -0.07 -0.04 7.59 7.13 3h0tA1 TRP 189 HZ2 0.07 0.08 -0.02 -0.04 7.44 7.54 3h0tA1 TRP 189 HZ3 0.21 -0.02 -0.15 -0.04 7.13 7.13 3h0tA1 TRP 189 HH2 0.12 -0.01 -0.35 -0.04 7.19 6.91 3h0tA1 LYS 190 H 0.14 0.50 -0.19 -0.55 8.42 8.31 3h0tA1 LYS 190 HA -0.31 0.07 0.44 -0.75 4.32 3.77 3h0tA1 LYS 190 HB2 0.03 0.04 0.10 -0.04 1.87 2.00 3h0tA1 LYS 190 HB3 -0.04 -0.05 0.05 -0.04 1.79 1.71 3h0tA1 LYS 190 HG2 -0.03 -0.01 -0.01 -0.04 1.46 1.37 3h0tA1 LYS 190 HG3 0.03 -0.05 -0.05 -0.04 1.46 1.35 3h0tA1 LYS 190 HD2 0.12 0.06 -0.09 -0.04 1.69 1.74 3h0tA1 LYS 190 HD3 0.06 -0.05 -0.04 -0.04 1.68 1.62 3h0tA1 LYS 190 HE2 0.14 0.00 -0.02 -0.04 2.99 3.07 3h0tA1 LYS 190 HE3 0.32 -0.00 -0.02 -0.04 2.99 3.24 3h0tA1 SER 191 H 0.07 0.31 -0.33 -0.55 8.46 7.96 3h0tA1 SER 191 HA -0.08 -0.01 0.42 -0.75 4.49 4.06 3h0tA1 SER 191 HB2 0.09 0.15 0.19 -0.04 3.95 4.34 3h0tA1 SER 191 HB3 -0.26 -0.11 0.03 -0.04 3.93 3.55 3h0tA1 HIS 192 H 0.01 0.37 -0.39 -0.55 8.41 7.86 3h0tA1 HIS 192 HA -0.10 0.15 0.96 -0.75 4.63 4.88 3h0tA1 HIS 192 HB2 -0.22 0.13 -0.01 -0.04 3.26 3.13 3h0tA1 HIS 192 HB3 -0.35 -0.16 0.10 -0.04 3.20 2.74 3h0tA1 HIS 192 HD2 -0.11 -0.07 -0.08 -0.04 6.97 6.67 3h0tA1 HIS 192 HE1 0.09 -0.06 -0.05 -0.04 7.75 7.69 3h0tA1 ARG 193 H -0.04 0.05 0.21 -0.55 8.46 8.13 3h0tA1 ARG 193 HA -0.10 0.22 0.83 -0.75 4.34 4.54 3h0tA1 ARG 193 HB2 -0.05 -0.06 0.16 -0.04 1.90 1.91 3h0tA1 ARG 193 HB3 -0.05 0.00 0.10 -0.04 1.80 1.81 3h0tA1 ARG 193 HG2 -0.05 -0.01 0.03 -0.04 1.67 1.60 3h0tA1 ARG 193 HG3 -0.07 0.09 -0.11 -0.04 1.67 1.53 3h0tA1 ARG 193 HD2 -0.05 0.01 0.00 -0.04 3.22 3.14 3h0tA1 ARG 193 HD3 -0.06 0.02 0.02 -0.04 3.22 3.16 3h0tA1 SER 194 H -0.17 0.07 0.15 -0.55 8.46 7.97 3h0tA1 SER 194 HA -0.03 0.25 0.73 -0.75 4.49 4.69 3h0tA1 SER 194 HB2 0.02 0.07 0.01 -0.04 3.95 4.01 3h0tA1 SER 194 HB3 -0.03 0.05 -0.33 -0.04 3.93 3.59 3h0tA1 TYR 195 H 0.23 0.63 0.38 -0.55 8.29 8.98 3h0tA1 TYR 195 HA 0.13 0.25 0.97 -0.75 4.56 5.16 3h0tA1 TYR 195 HB2 0.43 -0.04 0.04 -0.04 3.06 3.45 3h0tA1 TYR 195 HB3 0.40 0.02 -0.03 -0.04 2.98 3.33 3h0tA1 TYR 195 HD2 0.21 0.06 -0.10 -0.04 7.15 7.28 3h0tA1 TYR 195 HE2 -0.01 0.11 -0.04 -0.04 6.85 6.87 3h0tA1 SER 196 H 0.29 0.65 0.34 -0.55 8.46 9.19 3h0tA1 SER 196 HA 0.05 0.31 1.18 -0.75 4.49 5.28 3h0tA1 SER 196 HB2 0.01 -0.08 -0.09 -0.04 3.95 3.75 3h0tA1 SER 196 HB3 -0.05 0.02 -0.23 -0.04 3.93 3.63 3h0tA1 CYS 197 H -0.24 0.61 0.32 -0.55 8.50 8.65 3h0tA1 CYS 197 HA -1.19 0.19 0.88 -0.75 4.58 3.70 3h0tA1 CYS 197 HB2 -0.91 -0.02 -0.01 -0.04 2.97 1.99 3h0tA1 CYS 197 HB3 -0.39 -0.07 0.12 -0.04 2.97 2.59 3h0tA1 GLN 198 H -0.40 0.73 0.30 -0.55 8.47 8.55 3h0tA1 GLN 198 HA -0.16 0.25 1.00 -0.75 4.36 4.69 3h0tA1 GLN 198 HB2 -0.12 -0.04 -0.15 -0.04 2.15 1.80 3h0tA1 GLN 198 HB3 -0.14 -0.01 0.05 -0.04 2.02 1.88 3h0tA1 GLN 198 HG2 -0.09 -0.01 -0.30 -0.04 2.40 1.97 3h0tA1 GLN 198 HG3 -0.08 0.01 -0.15 -0.04 2.39 2.13 3h0tA1 GLN 198 HE21 -0.03 0.00 -0.14 -0.04 6.97 6.75 3h0tA1 GLN 198 HE22 -0.06 -0.01 -0.20 -0.04 7.69 7.39 3h0tA1 VAL 199 H -0.13 0.71 0.38 -0.55 8.24 8.66 3h0tA1 VAL 199 HA -0.14 0.38 1.24 -0.75 4.13 4.85 3h0tA1 VAL 199 HB -0.14 -0.03 0.06 -0.04 2.12 1.96 3h0tA1 VAL 199 HG13 -0.21 -0.00 -0.23 -0.04 0.97 0.48 3h0tA1 VAL 199 HG23 -0.18 -0.01 -0.32 -0.04 0.95 0.39 3h0tA1 THR 200 H -0.11 0.59 0.36 -0.55 8.28 8.57 3h0tA1 THR 200 HA -0.05 0.35 1.02 -0.75 4.39 4.96 3h0tA1 THR 200 HB -0.09 -0.06 0.12 -0.04 4.32 4.24 3h0tA1 THR 200 HG23 -0.06 -0.02 -0.25 -0.04 1.22 0.86 3h0tA1 HIS 201 H 0.02 0.74 0.30 -0.55 8.41 8.92 3h0tA1 HIS 201 HA -0.09 0.18 0.91 -0.75 4.63 4.88 3h0tA1 HIS 201 HB2 -0.18 0.02 -0.17 -0.04 3.26 2.89 3h0tA1 HIS 201 HB3 -0.07 0.00 0.07 -0.04 3.20 3.16 3h0tA1 HIS 201 HD2 -0.06 0.17 0.01 -0.04 6.97 7.04 3h0tA1 HIS 201 HE1 0.10 0.14 -0.22 -0.04 7.75 7.73 3h0tA1 GLU 202 H -0.32 0.22 0.13 -0.55 8.60 8.09 3h0tA1 GLU 202 HA -0.18 0.02 0.32 -0.75 4.29 3.70 3h0tA1 GLU 202 HB2 -0.10 0.13 -0.17 -0.04 2.09 1.90 3h0tA1 GLU 202 HB3 -0.09 -0.00 0.21 -0.04 1.99 2.08 3h0tA1 GLU 202 HG2 -0.79 -0.00 -0.03 -0.04 2.34 1.47 3h0tA1 GLU 202 HG3 -0.17 0.05 -0.04 -0.04 2.34 2.14 3h0tA1 GLY 203 H -0.08 0.02 -0.28 -0.55 8.43 7.55 3h0tA1 GLY 203 HA2 -0.04 -0.02 0.22 -0.51 4.01 3.65 3h0tA1 GLY 203 HA3 -0.04 0.07 0.39 -0.51 4.01 3.93 3h0tA1 SER 204 H -0.01 0.48 -0.21 -0.55 8.46 8.17 3h0tA1 SER 204 HA -0.02 0.14 0.59 -0.75 4.49 4.45 3h0tA1 SER 204 HB2 -0.00 -0.05 0.15 -0.04 3.95 4.01 3h0tA1 SER 204 HB3 -0.00 0.05 0.01 -0.04 3.93 3.95 3h0tA1 THR 205 H -0.02 0.20 0.16 -0.55 8.28 8.08 3h0tA1 THR 205 HA -0.04 0.34 0.98 -0.75 4.39 4.91 3h0tA1 THR 205 HB -0.03 -0.03 -0.03 -0.04 4.32 4.19 3h0tA1 THR 205 HG23 -0.06 -0.01 -0.30 -0.04 1.22 0.81 3h0tA1 VAL 206 H -0.07 0.62 0.39 -0.55 8.24 8.63 3h0tA1 VAL 206 HA -0.05 0.17 0.91 -0.75 4.13 4.41 3h0tA1 VAL 206 HB -0.09 -0.06 -0.06 -0.04 2.12 1.87 3h0tA1 VAL 206 HG13 -0.05 0.01 -0.01 -0.04 0.97 0.87 3h0tA1 VAL 206 HG23 -0.06 0.06 -0.01 -0.04 0.95 0.90 3h0tA1 GLU 207 H -0.06 0.27 0.14 -0.55 8.60 8.41 3h0tA1 GLU 207 HA -0.12 0.32 0.86 -0.75 4.29 4.60 3h0tA1 GLU 207 HB2 -0.07 -0.02 -0.12 -0.04 2.09 1.84 3h0tA1 GLU 207 HB3 -0.05 -0.03 0.01 -0.04 1.99 1.88 3h0tA1 GLU 207 HG2 -0.05 -0.04 -0.41 -0.04 2.34 1.81 3h0tA1 GLU 207 HG3 -0.09 0.05 -0.29 -0.04 2.34 1.97 3h0tA1 LYS 208 H -0.13 0.64 0.27 -0.55 8.42 8.65 3h0tA1 LYS 208 HA -0.05 0.16 0.95 -0.75 4.32 4.63 3h0tA1 LYS 208 HB2 -0.10 -0.05 0.04 -0.04 1.87 1.71 3h0tA1 LYS 208 HB3 -0.06 0.02 0.02 -0.04 1.79 1.73 3h0tA1 LYS 208 HG2 -0.09 -0.07 -0.29 -0.04 1.46 0.98 3h0tA1 LYS 208 HG3 -0.09 0.05 -0.20 -0.04 1.46 1.19 3h0tA1 LYS 208 HD2 -0.05 0.01 0.13 -0.04 1.69 1.74 3h0tA1 LYS 208 HD3 -0.05 -0.00 -0.04 -0.04 1.68 1.55 3h0tA1 LYS 208 HE2 -0.07 -0.07 0.07 -0.04 2.99 2.88 3h0tA1 LYS 208 HE3 -0.05 -0.03 0.07 -0.04 2.99 2.94 3h0tA1 THR 209 H -0.01 0.23 0.15 -0.55 8.28 8.11 3h0tA1 THR 209 HA 0.06 0.32 1.11 -0.75 4.39 5.12 3h0tA1 THR 209 HB 0.01 -0.03 0.03 -0.04 4.32 4.29 3h0tA1 THR 209 HG23 0.04 0.01 -0.24 -0.04 1.22 0.99 3h0tA1 VAL 210 H 0.19 0.59 0.36 -0.55 8.24 8.84 3h0tA1 VAL 210 HA 0.12 0.16 0.93 -0.75 4.13 4.59 3h0tA1 VAL 210 HB 0.31 0.04 0.03 -0.04 2.12 2.46 3h0tA1 VAL 210 HG13 0.10 -0.00 -0.16 -0.04 0.97 0.87 3h0tA1 VAL 210 HG23 0.44 0.00 -0.12 -0.04 0.95 1.23 3h0tA1 ALA 211 H 0.14 0.18 0.17 -0.55 8.40 8.35 3h0tA1 ALA 211 HA -0.03 0.26 0.99 -0.75 4.34 4.81 3h0tA1 ALA 211 HB3 -0.01 0.01 0.08 -0.04 1.41 1.44 3h0tA1 PRO 212 HA -0.26 0.06 0.57 -0.51 4.44 4.31 3h0tA1 PRO 212 HB2 -0.55 -0.00 -0.05 -0.04 2.28 1.64 3h0tA1 PRO 212 HB3 -2.14 -0.03 -0.01 -0.04 2.02 -0.20 3h0tA1 PRO 212 HG2 -0.43 0.10 0.13 -0.04 2.03 1.80 3h0tA1 PRO 212 HG3 -0.88 0.38 0.12 -0.04 2.03 1.60 3h0tA1 PRO 212 HD2 -0.28 0.26 0.12 -0.04 3.68 3.74 3h0tA1 PRO 212 HD3 -0.53 0.03 -0.03 -0.04 3.65 3.08 3h0tA1 THR 213 H -0.13 0.14 -0.29 -0.55 8.28 7.44 3h0tA1 THR 213 HA -0.02 0.13 0.60 -0.75 4.39 4.35 3h0tA1 THR 213 HB -0.02 -0.04 0.18 -0.04 4.32 4.41 3h0tA1 THR 213 HG23 -0.07 0.01 0.01 -0.04 1.22 1.12 3h0tA1 GLU 214 H 0.09 0.29 -0.57 -0.55 8.60 7.86 3h0tA1 GLU 214 HA 0.05 0.64 0.94 -0.75 4.29 5.16 3h0tA1 GLU 214 HB2 0.10 -0.05 0.09 -0.04 2.09 2.19 3h0tA1 GLU 214 HB3 0.15 0.02 0.13 -0.04 1.99 2.25 3h0tA1 GLU 214 HG2 0.08 -0.06 -0.30 -0.04 2.34 2.01 3h0tA1 GLU 214 HG3 0.06 -0.04 -0.28 -0.04 2.34 2.04 3h0tA1 CYS 215 H 0.05 -0.01 0.06 -0.55 8.50 8.06 3h0tA1 CYS 215 HA 0.03 -0.02 0.41 -0.75 4.58 4.24 3h0tA1 CYS 215 HB2 0.02 0.47 0.09 -0.04 2.97 3.52 3h0tA1 CYS 215 HB3 0.02 -0.04 -0.04 -0.04 2.97 2.87 3h0tA1 SER 216 H 0.02 0.10 0.06 -0.55 8.46 8.09 3h0tA1 SER 216 HA 0.03 0.09 0.17 -0.75 4.49 4.02 3h0tA1 SER 216 HB2 0.02 -0.06 0.16 -0.04 3.95 4.02 3h0tA1 SER 216 HB3 0.02 0.11 0.01 -0.04 3.93 4.03