============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 9 1.000 52.908 41.444 109.708 -99.200 -91.000 TYR 28 0.840 59.408 57.658 109.721 -99.200 -91.000 HIS 34 0.900 74.358 56.985 111.129 -99.200 -91.000 TRP 43 1.040 60.081 53.249 111.995 -99.200 -91.000 TRP6 43 1.020 61.533 51.772 110.889 -99.200 -91.000 HIS 51 0.900 51.936 59.161 110.761 -99.200 -91.000 HIS 54 0.900 56.422 53.283 100.101 -99.200 -91.000 PHE 55 1.000 63.310 51.415 104.438 -99.200 -91.000 TYR 76 0.840 56.299 46.039 109.443 -99.200 -91.000 PHE 80 1.000 67.102 47.409 108.217 -99.200 -91.000 TYR 86 0.840 69.154 49.658 103.840 -99.200 -91.000 TYR 88 0.840 62.651 55.369 107.683 -99.200 -91.000 HIS 89 0.900 57.416 57.271 101.152 -99.200 -91.000 HIS 93 0.900 50.741 61.536 106.676 -99.200 -91.000 PHE 95 1.000 53.996 65.801 105.361 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mdaA1 ALA 3 HA -0.01 -0.17 0.13 -0.75 4.34 3.54 1mdaA1 ALA 3 HB3 -0.01 -0.01 -0.07 -0.04 1.41 1.28 1mdaA1 THR 4 H -0.01 0.31 0.32 -0.55 8.28 8.35 1mdaA1 THR 4 HA -0.02 0.11 0.83 -0.75 4.39 4.55 1mdaA1 THR 4 HB 0.00 -0.06 -0.07 -0.04 4.32 4.15 1mdaA1 THR 4 HG23 -0.00 0.05 0.00 -0.04 1.22 1.23 1mdaA1 ILE 5 H -0.03 0.03 0.10 -0.55 8.25 7.80 1mdaA1 ILE 5 HA -0.04 -0.17 0.54 -0.75 4.18 3.75 1mdaA1 ILE 5 HB 0.06 -0.25 0.17 -0.04 1.89 1.83 1mdaA1 ILE 5 HG12 0.12 0.04 0.25 -0.04 1.49 1.86 1mdaA1 ILE 5 HG13 0.16 0.02 -0.11 -0.04 1.21 1.24 1mdaA1 ILE 5 HG23 0.04 0.07 -0.32 -0.04 0.93 0.68 1mdaA1 ILE 5 HD13 0.29 -0.02 -0.05 -0.04 0.88 1.06 1mdaA1 PRO 6 HA -0.11 -0.13 0.38 -0.51 4.44 4.08 1mdaA1 PRO 6 HB2 -0.17 0.49 0.34 -0.04 2.28 2.90 1mdaA1 PRO 6 HB3 -0.06 -0.07 0.27 -0.04 2.02 2.12 1mdaA1 PRO 6 HG2 -0.08 0.05 0.13 -0.04 2.03 2.09 1mdaA1 PRO 6 HG3 0.01 -0.10 0.20 -0.04 2.03 2.10 1mdaA1 PRO 6 HD2 -0.77 0.25 -0.41 -0.04 3.68 2.71 1mdaA1 PRO 6 HD3 -0.13 0.41 -1.20 -0.04 3.65 2.68 1mdaA1 SER 7 H -0.09 -0.07 0.11 -0.55 8.46 7.87 1mdaA1 SER 7 HA -0.07 -0.04 0.32 -0.75 4.49 3.95 1mdaA1 SER 7 HB2 -0.07 0.02 -0.05 -0.04 3.95 3.80 1mdaA1 SER 7 HB3 -0.05 0.02 -0.09 -0.04 3.93 3.77 1mdaA1 GLU 8 H -0.04 -0.03 0.15 -0.55 8.60 8.14 1mdaA1 GLU 8 HA -0.13 0.46 1.88 -0.75 4.29 5.74 1mdaA1 GLU 8 HB2 0.02 -0.11 0.13 -0.04 2.09 2.09 1mdaA1 GLU 8 HB3 0.06 0.17 0.08 -0.04 1.99 2.26 1mdaA1 GLU 8 HG2 -0.02 0.01 0.02 -0.04 2.34 2.32 1mdaA1 GLU 8 HG3 -0.09 0.18 -0.05 -0.04 2.34 2.35 1mdaA1 SER 9 H 0.05 -0.05 0.18 -0.55 8.46 8.10 1mdaA1 SER 9 HA 0.06 -0.06 0.35 -0.75 4.49 4.09 1mdaA1 SER 9 HB2 -0.05 0.44 0.45 -0.04 3.95 4.75 1mdaA1 SER 9 HB3 0.02 -0.06 0.24 -0.04 3.93 4.09 1mdaA1 PRO 10 HA 0.92 0.28 1.09 -0.51 4.44 6.22 1mdaA1 PRO 10 HB2 0.16 0.01 0.01 -0.04 2.28 2.42 1mdaA1 PRO 10 HB3 0.04 0.04 0.10 -0.04 2.02 2.16 1mdaA1 PRO 10 HG2 0.07 0.05 0.02 -0.04 2.03 2.13 1mdaA1 PRO 10 HG3 0.04 0.02 0.00 -0.04 2.03 2.05 1mdaA1 PRO 10 HD2 0.06 0.14 0.18 -0.04 3.68 4.02 1mdaA1 PRO 10 HD3 0.08 0.05 0.00 -0.04 3.65 3.74 1mdaA1 PHE 11 H 0.38 0.09 0.13 -0.55 8.34 8.39 1mdaA1 PHE 11 HA 0.37 0.19 0.78 -0.75 4.62 5.21 1mdaA1 PHE 11 HB2 0.07 0.02 0.32 -0.04 3.15 3.51 1mdaA1 PHE 11 HB3 0.04 0.00 0.17 -0.04 3.06 3.23 1mdaA1 PHE 11 HD2 0.08 -0.30 0.11 -0.04 7.28 7.13 1mdaA1 PHE 11 HE2 0.06 0.23 0.10 -0.04 7.38 7.73 1mdaA1 PHE 11 HZ 0.06 -0.05 0.02 -0.04 7.32 7.31 1mdaA1 ALA 12 H 0.24 1.07 0.36 -0.55 8.40 9.51 1mdaA1 ALA 12 HA 0.12 -1.05 0.72 -0.75 4.34 3.38 1mdaA1 ALA 12 HB3 0.10 0.11 0.23 -0.04 1.41 1.81 1mdaA1 ALA 13 H 0.09 0.60 0.54 -0.55 8.40 9.08 1mdaA1 ALA 13 HA 0.04 0.08 0.38 -0.75 4.34 4.09 1mdaA1 ALA 13 HB3 0.06 0.09 -0.08 -0.04 1.41 1.43 1mdaA1 ALA 14 H 0.04 0.10 0.12 -0.55 8.40 8.11 1mdaA1 ALA 14 HA 0.06 0.23 0.78 -0.75 4.34 4.66 1mdaA1 ALA 14 HB3 0.05 0.01 -0.15 -0.04 1.41 1.28 1mdaA1 GLU 15 H 0.03 0.09 0.09 -0.55 8.60 8.27 1mdaA1 GLU 15 HA 0.02 0.21 1.18 -0.75 4.29 4.95 1mdaA1 GLU 15 HB2 0.02 0.11 -0.15 -0.04 2.09 2.03 1mdaA1 GLU 15 HB3 0.01 -0.00 -0.07 -0.04 1.99 1.89 1mdaA1 GLU 15 HG2 0.02 0.04 -0.03 -0.04 2.34 2.33 1mdaA1 GLU 15 HG3 0.02 -0.24 -0.08 -0.04 2.34 2.00 1mdaA1 VAL 16 H 0.01 0.12 0.10 -0.55 8.24 7.92 1mdaA1 VAL 16 HA 0.00 0.11 0.17 -0.75 4.13 3.67 1mdaA1 VAL 16 HB 0.01 -0.08 0.17 -0.04 2.12 2.18 1mdaA1 VAL 16 HG13 -0.00 0.12 0.08 -0.04 0.97 1.12 1mdaA1 VAL 16 HG23 -0.00 0.01 -0.04 -0.04 0.95 0.88 1mdaA1 ALA 17 H -0.00 0.56 0.13 -0.55 8.40 8.54 1mdaA1 ALA 17 HA 0.00 -0.00 0.32 -0.75 4.34 3.90 1mdaA1 ALA 17 HB3 -0.00 0.10 -0.11 -0.04 1.41 1.36 1mdaA1 ASP 18 H -0.00 0.10 0.04 -0.55 8.40 7.99 1mdaA1 ASP 18 HA -0.00 0.10 0.60 -0.75 4.63 4.57 1mdaA1 ASP 18 HB2 -0.01 0.01 0.20 -0.04 2.71 2.88 1mdaA1 ASP 18 HB3 -0.00 0.02 0.14 -0.04 2.70 2.82 1mdaA1 GLY 19 H -0.01 0.02 0.09 -0.55 8.43 7.99 1mdaA1 GLY 19 HA2 -0.02 -0.10 0.20 -0.51 4.01 3.58 1mdaA1 GLY 19 HA3 -0.02 0.06 0.27 -0.51 4.01 3.81 1mdaA1 ALA 20 H -0.02 -0.01 0.04 -0.55 8.40 7.86 1mdaA1 ALA 20 HA -0.03 0.15 0.40 -0.75 4.34 4.11 1mdaA1 ALA 20 HB3 -0.04 0.01 0.19 -0.04 1.41 1.53 1mdaA1 ILE 21 H -0.06 0.03 0.15 -0.55 8.25 7.82 1mdaA1 ILE 21 HA -0.10 -0.03 0.31 -0.75 4.18 3.61 1mdaA1 ILE 21 HB -0.06 0.59 0.97 -0.04 1.89 3.35 1mdaA1 ILE 21 HG12 -0.05 -0.19 -0.38 -0.04 1.49 0.83 1mdaA1 ILE 21 HG13 -0.04 0.06 -0.14 -0.04 1.21 1.04 1mdaA1 ILE 21 HG23 -0.10 -0.03 0.19 -0.04 0.93 0.95 1mdaA1 ILE 21 HD13 -0.07 -0.01 -0.03 -0.04 0.88 0.74 1mdaA1 VAL 22 H -0.12 0.07 0.09 -0.55 8.24 7.72 1mdaA1 VAL 22 HA -0.29 0.10 1.39 -0.75 4.13 4.57 1mdaA1 VAL 22 HB -0.10 0.20 -0.18 -0.04 2.12 2.00 1mdaA1 VAL 22 HG13 -0.07 0.00 -0.21 -0.04 0.97 0.65 1mdaA1 VAL 22 HG23 -0.06 -0.09 -0.22 -0.04 0.95 0.54 1mdaA1 VAL 23 H -0.72 0.00 0.01 -0.55 8.24 6.97 1mdaA1 VAL 23 HA -0.24 0.09 0.30 -0.75 4.13 3.53 1mdaA1 VAL 23 HB -1.22 -0.02 -0.02 -0.04 2.12 0.82 1mdaA1 VAL 23 HG13 -0.68 0.01 -0.05 -0.04 0.97 0.22 1mdaA1 VAL 23 HG23 -2.47 0.06 -0.22 -0.04 0.95 -1.72 1mdaA1 ASP 24 H 0.11 0.02 0.05 -0.55 8.40 8.04 1mdaA1 ASP 24 HA 0.07 0.27 0.95 -0.75 4.63 5.16 1mdaA1 ASP 24 HB2 0.00 0.17 -0.02 -0.04 2.71 2.82 1mdaA1 ASP 24 HB3 0.07 -0.30 0.25 -0.04 2.70 2.69 1mdaA1 ILE 25 H 0.08 0.16 0.17 -0.55 8.25 8.11 1mdaA1 ILE 25 HA 0.05 -0.08 0.23 -0.75 4.18 3.62 1mdaA1 ILE 25 HB 0.16 0.44 0.06 -0.04 1.89 2.50 1mdaA1 ILE 25 HG12 0.05 0.08 0.07 -0.04 1.49 1.65 1mdaA1 ILE 25 HG13 -0.02 0.03 0.01 -0.04 1.21 1.19 1mdaA1 ILE 25 HG23 0.09 -0.07 -0.17 -0.04 0.93 0.74 1mdaA1 ILE 25 HD13 -0.34 -0.05 0.05 -0.04 0.88 0.51 1mdaA1 ALA 26 H -0.04 0.31 0.20 -0.55 8.40 8.33 1mdaA1 ALA 26 HA 0.03 0.02 0.33 -0.75 4.34 3.97 1mdaA1 ALA 26 HB3 0.02 0.09 -0.01 -0.04 1.41 1.47 1mdaA1 LYS 27 H 0.01 0.18 0.09 -0.55 8.42 8.15 1mdaA1 LYS 27 HA 0.01 0.06 0.36 -0.75 4.32 3.99 1mdaA1 LYS 27 HB2 0.01 -0.03 -0.36 -0.04 1.87 1.45 1mdaA1 LYS 27 HB3 0.01 0.11 0.11 -0.04 1.79 1.97 1mdaA1 LYS 27 HG2 0.01 0.04 0.06 -0.04 1.46 1.53 1mdaA1 LYS 27 HG3 0.01 -0.05 0.08 -0.04 1.46 1.46 1mdaA1 LYS 27 HD2 0.01 0.04 -0.02 -0.04 1.69 1.67 1mdaA1 LYS 27 HD3 0.01 0.02 0.01 -0.04 1.68 1.67 1mdaA1 LYS 27 HE2 0.01 -0.04 -0.09 -0.04 2.99 2.84 1mdaA1 LYS 27 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 1mdaA1 MET 28 H -0.01 -0.13 -0.70 -0.55 8.47 7.08 1mdaA1 MET 28 HA -0.16 -0.08 0.28 -0.75 4.52 3.81 1mdaA1 MET 28 HB2 0.05 0.07 0.10 -0.04 2.15 2.33 1mdaA1 MET 28 HB3 -0.11 0.02 0.13 -0.04 2.03 2.03 1mdaA1 MET 28 HG2 0.02 -0.11 -0.02 -0.04 2.63 2.48 1mdaA1 MET 28 HG3 0.02 -0.00 -0.12 -0.04 2.56 2.42 1mdaA1 MET 28 HE3 0.10 0.01 0.01 -0.04 2.10 2.18 1mdaA1 LYS 29 H -0.12 0.20 0.02 -0.55 8.42 7.97 1mdaA1 LYS 29 HA -0.23 -0.03 0.04 -0.75 4.32 3.35 1mdaA1 LYS 29 HB2 0.02 -0.01 0.05 -0.04 1.87 1.89 1mdaA1 LYS 29 HB3 0.00 0.35 0.46 -0.04 1.79 2.56 1mdaA1 LYS 29 HG2 0.03 -0.06 0.01 -0.04 1.46 1.40 1mdaA1 LYS 29 HG3 0.02 0.01 -0.02 -0.04 1.46 1.43 1mdaA1 LYS 29 HD2 -0.01 0.33 -0.52 -0.04 1.69 1.45 1mdaA1 LYS 29 HD3 0.00 -0.13 -0.14 -0.04 1.68 1.37 1mdaA1 LYS 29 HE2 0.01 0.01 -0.06 -0.04 2.99 2.91 1mdaA1 LYS 29 HE3 0.02 -0.14 -0.20 -0.04 2.99 2.62 1mdaA1 TYR 30 H -0.73 0.13 -0.07 -0.55 8.29 7.07 1mdaA1 TYR 30 HA 0.15 -0.11 -0.00 -0.75 4.56 3.85 1mdaA1 TYR 30 HB2 0.24 0.05 0.07 -0.04 3.06 3.38 1mdaA1 TYR 30 HB3 0.38 -0.01 -0.02 -0.04 2.98 3.29 1mdaA1 TYR 30 HD2 0.35 0.09 -0.25 -0.04 7.15 7.30 1mdaA1 TYR 30 HE2 -0.12 0.06 -0.36 -0.04 6.85 6.39 1mdaA1 GLU 31 H 0.13 -0.18 -0.10 -0.55 8.60 7.90 1mdaA1 GLU 31 HA 0.07 0.14 0.47 -0.75 4.29 4.21 1mdaA1 GLU 31 HB2 0.05 0.01 -0.02 -0.04 2.09 2.08 1mdaA1 GLU 31 HB3 0.03 -0.01 0.07 -0.04 1.99 2.05 1mdaA1 GLU 31 HG2 0.04 0.09 -0.11 -0.04 2.34 2.32 1mdaA1 GLU 31 HG3 0.06 -0.24 -0.01 -0.04 2.34 2.11 1mdaA1 THR 32 H 0.04 0.04 0.12 -0.55 8.28 7.93 1mdaA1 THR 32 HA 0.02 -0.01 0.38 -0.75 4.39 4.03 1mdaA1 THR 32 HB -0.01 0.03 0.02 -0.04 4.32 4.31 1mdaA1 THR 32 HG23 -0.03 0.02 0.06 -0.04 1.22 1.23 1mdaA1 PRO 33 HA 0.19 0.07 0.39 -0.51 4.44 4.58 1mdaA1 PRO 33 HB2 0.06 -0.07 -0.04 -0.04 2.28 2.20 1mdaA1 PRO 33 HB3 0.15 0.22 0.12 -0.04 2.02 2.47 1mdaA1 PRO 33 HG2 0.05 -0.14 0.12 -0.04 2.03 2.02 1mdaA1 PRO 33 HG3 0.06 0.07 0.09 -0.04 2.03 2.21 1mdaA1 PRO 33 HD2 0.04 0.04 0.14 -0.04 3.68 3.86 1mdaA1 PRO 33 HD3 0.06 0.03 0.10 -0.04 3.65 3.81 1mdaA1 GLU 34 H 0.04 0.08 0.00 -0.55 8.60 8.18 1mdaA1 GLU 34 HA 0.08 0.37 1.05 -0.75 4.29 5.04 1mdaA1 GLU 34 HB2 0.05 -0.01 0.12 -0.04 2.09 2.21 1mdaA1 GLU 34 HB3 0.04 -0.06 0.16 -0.04 1.99 2.08 1mdaA1 GLU 34 HG2 0.10 -0.07 -0.13 -0.04 2.34 2.20 1mdaA1 GLU 34 HG3 0.18 0.12 -0.01 -0.04 2.34 2.59 1mdaA1 LEU 35 H 0.13 0.51 0.27 -0.55 8.37 8.74 1mdaA1 LEU 35 HA -0.17 0.02 0.47 -0.75 4.35 3.92 1mdaA1 LEU 35 HB2 -0.08 -0.10 0.15 -0.04 1.64 1.58 1mdaA1 LEU 35 HB3 -0.03 0.23 -0.24 -0.04 1.64 1.57 1mdaA1 LEU 35 HG -0.05 0.11 -0.06 -0.04 1.64 1.60 1mdaA1 LEU 35 HD13 0.07 0.02 -0.00 -0.04 0.93 0.97 1mdaA1 LEU 35 HD23 -0.08 -0.03 -0.21 -0.04 0.89 0.53 1mdaA1 HIS 36 H -0.20 0.14 0.17 -0.55 8.41 7.97 1mdaA1 HIS 36 HA -0.02 0.18 1.22 -0.75 4.63 5.25 1mdaA1 HIS 36 HB2 -0.02 -0.04 -0.00 -0.04 3.26 3.16 1mdaA1 HIS 36 HB3 -0.01 0.10 0.15 -0.04 3.20 3.39 1mdaA1 HIS 36 HD2 -0.00 -0.01 -0.03 -0.04 6.97 6.88 1mdaA1 HIS 36 HE1 0.02 0.03 -0.17 -0.04 7.75 7.59 1mdaA1 VAL 37 H 0.01 0.68 0.37 -0.55 8.24 8.75 1mdaA1 VAL 37 HA -0.02 0.07 0.69 -0.75 4.13 4.11 1mdaA1 VAL 37 HB -0.11 -0.02 -0.41 -0.04 2.12 1.54 1mdaA1 VAL 37 HG13 -0.24 0.08 -0.28 -0.04 0.97 0.49 1mdaA1 VAL 37 HG23 -0.07 -0.02 0.07 -0.04 0.95 0.89 1mdaA1 LYS 38 H -0.04 0.12 0.15 -0.55 8.42 8.10 1mdaA1 LYS 38 HA -0.03 0.11 0.75 -0.75 4.32 4.40 1mdaA1 LYS 38 HB2 -0.01 -0.03 0.12 -0.04 1.87 1.91 1mdaA1 LYS 38 HB3 -0.01 -0.10 0.10 -0.04 1.79 1.73 1mdaA1 LYS 38 HG2 -0.02 -0.11 0.01 -0.04 1.46 1.30 1mdaA1 LYS 38 HG3 -0.01 0.62 -0.41 -0.04 1.46 1.62 1mdaA1 LYS 38 HD2 -0.00 -0.04 -0.03 -0.04 1.69 1.57 1mdaA1 LYS 38 HD3 -0.01 -0.10 0.01 -0.04 1.68 1.54 1mdaA1 LYS 38 HE2 -0.01 -0.06 0.02 -0.04 2.99 2.89 1mdaA1 LYS 38 HE3 -0.00 0.20 0.02 -0.04 2.99 3.16 1mdaA1 VAL 39 H -0.01 0.15 0.07 -0.55 8.24 7.89 1mdaA1 VAL 39 HA -0.01 0.04 0.03 -0.75 4.13 3.43 1mdaA1 VAL 39 HB 0.04 0.30 0.18 -0.04 2.12 2.60 1mdaA1 VAL 39 HG13 0.02 0.01 -0.11 -0.04 0.97 0.85 1mdaA1 VAL 39 HG23 0.02 -0.04 0.00 -0.04 0.95 0.89 1mdaA1 GLY 40 H 0.05 0.16 0.31 -0.55 8.43 8.41 1mdaA1 GLY 40 HA2 0.04 -0.00 0.51 -0.51 4.01 4.05 1mdaA1 GLY 40 HA3 0.02 -0.08 0.41 -0.51 4.01 3.85 1mdaA1 ASP 41 H 0.09 -0.08 0.23 -0.55 8.40 8.09 1mdaA1 ASP 41 HA 0.02 0.19 0.60 -0.75 4.63 4.68 1mdaA1 ASP 41 HB2 0.03 0.02 -0.28 -0.04 2.71 2.44 1mdaA1 ASP 41 HB3 0.06 -0.13 0.07 -0.04 2.70 2.66 1mdaA1 THR 42 H 0.04 0.22 -0.14 -0.55 8.28 7.86 1mdaA1 THR 42 HA 0.08 0.22 -0.12 -0.75 4.39 3.81 1mdaA1 THR 42 HB -0.01 -0.02 -0.01 -0.04 4.32 4.24 1mdaA1 THR 42 HG23 0.00 0.10 -0.27 -0.04 1.22 1.01 1mdaA1 VAL 43 H 0.13 0.59 0.24 -0.55 8.24 8.64 1mdaA1 VAL 43 HA -0.14 0.24 1.01 -0.75 4.13 4.49 1mdaA1 VAL 43 HB -0.71 -0.03 -0.08 -0.04 2.12 1.25 1mdaA1 VAL 43 HG13 -0.23 -0.01 -0.16 -0.04 0.97 0.52 1mdaA1 VAL 43 HG23 0.01 -0.00 0.02 -0.04 0.95 0.94 1mdaA1 THR 44 H -0.18 0.85 0.37 -0.55 8.28 8.77 1mdaA1 THR 44 HA 0.02 0.21 1.22 -0.75 4.39 5.08 1mdaA1 THR 44 HB -0.05 0.04 -0.00 -0.04 4.32 4.27 1mdaA1 THR 44 HG23 0.05 -0.02 -0.37 -0.04 1.22 0.85 1mdaA1 TRP 45 H 0.38 0.71 0.38 -0.55 7.97 8.89 1mdaA1 TRP 45 HA 0.07 0.42 0.79 -0.75 4.62 5.14 1mdaA1 TRP 45 HB2 0.09 0.09 0.13 -0.04 3.23 3.51 1mdaA1 TRP 45 HB3 0.13 -0.04 -0.12 -0.04 3.23 3.16 1mdaA1 TRP 45 HD1 0.32 0.12 -0.15 -0.04 7.22 7.47 1mdaA1 TRP 45 HE1 -0.39 -0.03 -0.11 -0.04 10.20 9.63 1mdaA1 TRP 45 HE3 -0.03 0.20 0.02 -0.04 7.59 7.74 1mdaA1 TRP 45 HZ2 -1.27 -0.01 -0.13 -0.04 7.44 5.99 1mdaA1 TRP 45 HZ3 -0.01 0.01 -0.00 -0.04 7.13 7.08 1mdaA1 TRP 45 HH2 -0.09 -0.03 -0.10 -0.04 7.19 6.93 1mdaA1 ILE 46 H 0.29 0.33 -0.02 -0.55 8.25 8.30 1mdaA1 ILE 46 HA 0.18 0.30 0.77 -0.75 4.18 4.67 1mdaA1 ILE 46 HB 0.13 0.08 -0.09 -0.04 1.89 1.97 1mdaA1 ILE 46 HG12 0.08 -0.10 -0.32 -0.04 1.49 1.11 1mdaA1 ILE 46 HG13 0.08 0.04 -0.30 -0.04 1.21 0.99 1mdaA1 ILE 46 HG23 0.07 0.00 -0.66 -0.04 0.93 0.30 1mdaA1 ILE 46 HD13 0.05 -0.02 -0.19 -0.04 0.88 0.68 1mdaA1 ASN 47 H 0.13 0.53 0.25 -0.55 8.53 8.89 1mdaA1 ASN 47 HA 0.15 -0.12 0.58 -0.75 4.76 4.62 1mdaA1 ASN 47 HB2 0.12 0.02 0.17 -0.04 2.88 3.14 1mdaA1 ASN 47 HB3 0.08 0.03 0.14 -0.04 2.79 3.00 1mdaA1 ASN 47 HD21 -0.04 0.20 0.30 -0.04 7.03 7.45 1mdaA1 ASN 47 HD22 0.04 -0.34 0.24 -0.04 7.74 7.64 1mdaA1 ARG 48 H 0.10 0.11 0.18 -0.55 8.46 8.30 1mdaA1 ARG 48 HA 0.05 0.14 0.71 -0.75 4.34 4.49 1mdaA1 ARG 48 HB2 0.06 0.11 0.12 -0.04 1.90 2.16 1mdaA1 ARG 48 HB3 0.05 0.03 0.11 -0.04 1.80 1.95 1mdaA1 ARG 48 HG2 0.04 -0.03 0.07 -0.04 1.67 1.71 1mdaA1 ARG 48 HG3 0.04 -0.08 0.12 -0.04 1.67 1.70 1mdaA1 ARG 48 HD2 0.03 -0.06 0.02 -0.04 3.22 3.18 1mdaA1 ARG 48 HD3 0.05 0.09 -0.04 -0.04 3.22 3.28 1mdaA1 GLU 49 H 0.10 -0.02 -0.07 -0.55 8.60 8.07 1mdaA1 GLU 49 HA 0.05 0.25 0.87 -0.75 4.29 4.71 1mdaA1 GLU 49 HB2 0.16 0.01 -0.01 -0.04 2.09 2.21 1mdaA1 GLU 49 HB3 0.09 0.12 -0.28 -0.04 1.99 1.88 1mdaA1 GLU 49 HG2 0.05 -0.05 0.03 -0.04 2.34 2.33 1mdaA1 GLU 49 HG3 0.05 -0.13 -0.03 -0.04 2.34 2.19 1mdaA1 ALA 50 H 0.04 0.17 0.01 -0.55 8.40 8.07 1mdaA1 ALA 50 HA 0.01 0.10 0.59 -0.75 4.34 4.29 1mdaA1 ALA 50 HB3 0.01 0.02 0.16 -0.04 1.41 1.57 1mdaA1 MET 51 H -0.01 0.30 -0.79 -0.55 8.47 7.42 1mdaA1 MET 51 HA -0.07 0.06 0.20 -0.75 4.52 3.96 1mdaA1 MET 51 HB2 -0.04 0.06 0.27 -0.04 2.15 2.40 1mdaA1 MET 51 HB3 0.01 -0.07 0.09 -0.04 2.03 2.02 1mdaA1 MET 51 HG2 -0.18 -0.12 -0.10 -0.04 2.63 2.19 1mdaA1 MET 51 HG3 -0.38 0.24 -0.31 -0.04 2.56 2.08 1mdaA1 MET 51 HE3 0.01 0.00 0.01 -0.04 2.10 2.08 1mdaA1 PRO 52 HA -0.11 -0.04 0.51 -0.51 4.44 4.28 1mdaA1 PRO 52 HB2 -0.09 0.11 -0.04 -0.04 2.28 2.22 1mdaA1 PRO 52 HB3 -0.05 -0.12 0.16 -0.04 2.02 1.97 1mdaA1 PRO 52 HG2 -0.08 0.09 -0.03 -0.04 2.03 1.98 1mdaA1 PRO 52 HG3 -0.05 0.06 0.02 -0.04 2.03 2.02 1mdaA1 PRO 52 HD2 -0.10 0.15 0.12 -0.04 3.68 3.81 1mdaA1 PRO 52 HD3 -0.06 0.10 0.13 -0.04 3.65 3.77 1mdaA1 HIS 53 H -0.01 0.08 0.30 -0.55 8.41 8.24 1mdaA1 HIS 53 HA 0.02 0.14 0.65 -0.75 4.63 4.69 1mdaA1 HIS 53 HB2 0.01 -0.04 -0.21 -0.04 3.26 2.99 1mdaA1 HIS 53 HB3 -0.01 0.05 0.06 -0.04 3.20 3.25 1mdaA1 HIS 53 HD2 0.00 -0.15 -0.10 -0.04 6.97 6.68 1mdaA1 HIS 53 HE1 -0.39 -0.03 -0.05 -0.04 7.75 7.23 1mdaA1 ASN 54 H 0.09 0.23 0.21 -0.55 8.53 8.52 1mdaA1 ASN 54 HA -0.04 0.50 1.04 -0.75 4.76 5.51 1mdaA1 ASN 54 HB2 -0.13 0.05 -0.45 -0.04 2.88 2.30 1mdaA1 ASN 54 HB3 -0.08 -0.18 -0.56 -0.04 2.79 1.93 1mdaA1 ASN 54 HD21 -0.07 -0.09 -0.11 -0.04 7.03 6.71 1mdaA1 ASN 54 HD22 -0.11 0.36 -0.56 -0.04 7.74 7.40 1mdaA1 VAL 55 H -0.19 0.24 0.04 -0.55 8.24 7.78 1mdaA1 VAL 55 HA -0.18 0.24 1.09 -0.75 4.13 4.54 1mdaA1 VAL 55 HB -0.82 -0.01 -0.07 -0.04 2.12 1.18 1mdaA1 VAL 55 HG13 -0.71 -0.02 -0.08 -0.04 0.97 0.13 1mdaA1 VAL 55 HG23 -1.27 -0.01 -0.11 -0.04 0.95 -0.48 1mdaA1 HIS 56 H -0.24 0.63 0.32 -0.55 8.41 8.59 1mdaA1 HIS 56 HA -0.13 0.24 0.93 -0.75 4.63 4.92 1mdaA1 HIS 56 HB2 -0.18 0.08 0.23 -0.04 3.26 3.34 1mdaA1 HIS 56 HB3 -0.41 -0.21 0.15 -0.04 3.20 2.69 1mdaA1 HIS 56 HD2 0.03 0.17 -0.13 -0.04 6.97 7.00 1mdaA1 HIS 56 HE1 0.20 -0.11 -0.04 -0.04 7.75 7.74 1mdaA1 PHE 57 H 0.32 0.28 0.04 -0.55 8.34 8.43 1mdaA1 PHE 57 HA 0.06 -0.03 0.70 -0.75 4.62 4.59 1mdaA1 PHE 57 HB2 0.08 0.10 0.16 -0.04 3.15 3.44 1mdaA1 PHE 57 HB3 0.11 -0.13 0.23 -0.04 3.06 3.23 1mdaA1 PHE 57 HD2 0.10 0.06 -0.14 -0.04 7.28 7.26 1mdaA1 PHE 57 HE2 0.16 -0.06 -0.20 -0.04 7.38 7.23 1mdaA1 PHE 57 HZ 0.30 -0.02 -0.15 -0.04 7.32 7.41 1mdaA1 VAL 58 H 0.31 0.07 0.02 -0.55 8.24 8.09 1mdaA1 VAL 58 HA 0.08 0.24 0.76 -0.75 4.13 4.45 1mdaA1 VAL 58 HB 0.11 -0.10 0.15 -0.04 2.12 2.25 1mdaA1 VAL 58 HG13 0.08 -0.05 0.04 -0.04 0.97 1.00 1mdaA1 VAL 58 HG23 0.03 0.04 -0.08 -0.04 0.95 0.90 1mdaA1 ALA 59 H 0.10 0.05 0.08 -0.55 8.40 8.09 1mdaA1 ALA 59 HA 0.10 0.16 0.62 -0.75 4.34 4.46 1mdaA1 ALA 59 HB3 0.10 0.09 -0.12 -0.04 1.41 1.45 1mdaA1 GLY 60 H 0.07 -0.52 0.31 -0.55 8.43 7.75 1mdaA1 GLY 60 HA2 0.02 0.18 0.43 -0.51 4.01 4.14 1mdaA1 GLY 60 HA3 0.03 0.02 0.40 -0.51 4.01 3.95 1mdaA1 VAL 61 H 0.06 -0.19 0.17 -0.55 8.24 7.73 1mdaA1 VAL 61 HA -0.01 0.12 0.88 -0.75 4.13 4.37 1mdaA1 VAL 61 HB -0.05 0.07 0.13 -0.04 2.12 2.23 1mdaA1 VAL 61 HG13 0.03 0.03 -0.21 -0.04 0.97 0.78 1mdaA1 VAL 61 HG23 0.17 -0.01 0.06 -0.04 0.95 1.13 1mdaA1 LEU 62 H 0.02 0.11 0.18 -0.55 8.37 8.13 1mdaA1 LEU 62 HA 0.06 0.12 0.42 -0.75 4.35 4.20 1mdaA1 LEU 62 HB2 -0.13 0.28 0.56 -0.04 1.64 2.31 1mdaA1 LEU 62 HB3 -0.10 -0.10 0.25 -0.04 1.64 1.65 1mdaA1 LEU 62 HG -0.18 0.08 0.15 -0.04 1.64 1.64 1mdaA1 LEU 62 HD13 -1.07 -0.05 -0.02 -0.04 0.93 -0.25 1mdaA1 LEU 62 HD23 -0.31 -0.04 0.17 -0.04 0.89 0.68 1mdaA1 GLY 63 H 0.01 -0.03 0.00 -0.55 8.43 7.86 1mdaA1 GLY 63 HA2 0.00 -0.03 0.26 -0.51 4.01 3.74 1mdaA1 GLY 63 HA3 -0.00 -0.33 1.02 -0.51 4.01 4.18 1mdaA1 GLU 64 H -0.00 -0.03 0.10 -0.55 8.60 8.13 1mdaA1 GLU 64 HA 0.01 0.22 0.71 -0.75 4.29 4.48 1mdaA1 GLU 64 HB2 0.00 0.04 0.07 -0.04 2.09 2.16 1mdaA1 GLU 64 HB3 0.00 -0.12 0.18 -0.04 1.99 2.01 1mdaA1 GLU 64 HG2 0.01 0.10 0.02 -0.04 2.34 2.42 1mdaA1 GLU 64 HG3 0.00 -0.03 -0.04 -0.04 2.34 2.23 1mdaA1 ALA 65 H 0.01 0.06 0.06 -0.55 8.40 7.97 1mdaA1 ALA 65 HA 0.00 0.02 0.31 -0.75 4.34 3.92 1mdaA1 ALA 65 HB3 -0.00 0.06 -0.05 -0.04 1.41 1.37 1mdaA1 ALA 66 H 0.01 -0.00 -0.05 -0.55 8.40 7.81 1mdaA1 ALA 66 HA 0.07 0.01 0.37 -0.75 4.34 4.04 1mdaA1 ALA 66 HB3 0.11 0.27 -0.02 -0.04 1.41 1.73 1mdaA1 LEU 67 H 0.02 0.16 0.08 -0.55 8.37 8.08 1mdaA1 LEU 67 HA -0.01 -0.10 0.20 -0.75 4.35 3.69 1mdaA1 LEU 67 HB2 -0.01 0.04 0.12 -0.04 1.64 1.75 1mdaA1 LEU 67 HB3 0.06 0.04 0.10 -0.04 1.64 1.81 1mdaA1 LEU 67 HG -0.01 -0.03 -0.10 -0.04 1.64 1.46 1mdaA1 LEU 67 HD13 -0.02 -0.02 0.05 -0.04 0.93 0.90 1mdaA1 LEU 67 HD23 0.28 0.04 -0.01 -0.04 0.89 1.16 1mdaA1 LYS 68 H -0.08 -0.05 0.16 -0.55 8.42 7.90 1mdaA1 LYS 68 HA -0.17 0.22 1.08 -0.75 4.32 4.69 1mdaA1 LYS 68 HB2 -0.16 -0.20 0.22 -0.04 1.87 1.69 1mdaA1 LYS 68 HB3 -0.19 0.18 0.10 -0.04 1.79 1.84 1mdaA1 LYS 68 HG2 -0.33 0.05 0.09 -0.04 1.46 1.22 1mdaA1 LYS 68 HG3 -0.16 -0.03 0.04 -0.04 1.46 1.27 1mdaA1 LYS 68 HD2 -0.15 0.02 0.02 -0.04 1.69 1.54 1mdaA1 LYS 68 HD3 -0.15 -0.02 0.00 -0.04 1.68 1.47 1mdaA1 LYS 68 HE2 -0.09 -0.02 -0.01 -0.04 2.99 2.84 1mdaA1 LYS 68 HE3 -0.10 -0.02 0.00 -0.04 2.99 2.83 1mdaA1 GLY 69 H -0.20 -0.13 0.11 -0.55 8.43 7.65 1mdaA1 GLY 69 HA2 -0.67 0.01 0.33 -0.51 4.01 3.16 1mdaA1 GLY 69 HA3 -0.32 0.22 0.65 -0.51 4.01 4.05 1mdaA1 PRO 70 HA -0.15 0.17 0.72 -0.51 4.44 4.67 1mdaA1 PRO 70 HB2 -0.10 -0.22 0.22 -0.04 2.28 2.14 1mdaA1 PRO 70 HB3 -0.12 0.03 0.11 -0.04 2.02 1.99 1mdaA1 PRO 70 HG2 -0.24 0.11 -0.06 -0.04 2.03 1.79 1mdaA1 PRO 70 HG3 -0.25 0.03 -0.01 -0.04 2.03 1.76 1mdaA1 PRO 70 HD2 -0.97 0.16 0.09 -0.04 3.68 2.92 1mdaA1 PRO 70 HD3 -0.67 0.05 -0.01 -0.04 3.65 2.98 1mdaA1 MET 71 H -0.06 0.29 0.19 -0.55 8.47 8.34 1mdaA1 MET 71 HA 0.00 0.26 0.82 -0.75 4.52 4.85 1mdaA1 MET 71 HB2 -0.04 -0.12 -0.15 -0.04 2.15 1.80 1mdaA1 MET 71 HB3 -0.03 0.06 -0.46 -0.04 2.03 1.56 1mdaA1 MET 71 HG2 -0.08 -0.35 -0.18 -0.04 2.63 1.98 1mdaA1 MET 71 HG3 -0.05 0.04 -0.10 -0.04 2.56 2.40 1mdaA1 MET 71 HE3 -0.06 0.03 -0.42 -0.04 2.10 1.61 1mdaA1 MET 72 H 0.02 -0.03 0.20 -0.55 8.47 8.11 1mdaA1 MET 72 HA -0.01 -0.09 0.29 -0.75 4.52 3.95 1mdaA1 MET 72 HB2 0.00 0.32 0.49 -0.04 2.15 2.92 1mdaA1 MET 72 HB3 0.02 0.02 0.30 -0.04 2.03 2.32 1mdaA1 MET 72 HG2 0.01 -0.03 -0.09 -0.04 2.63 2.48 1mdaA1 MET 72 HG3 -0.00 -0.05 -0.03 -0.04 2.56 2.43 1mdaA1 MET 72 HE3 0.00 0.01 0.06 -0.04 2.10 2.14 1mdaA1 LYS 73 H 0.01 -0.11 0.15 -0.55 8.42 7.91 1mdaA1 LYS 73 HA 0.04 0.07 0.27 -0.75 4.32 3.95 1mdaA1 LYS 73 HB2 0.02 -0.18 0.19 -0.04 1.87 1.85 1mdaA1 LYS 73 HB3 0.01 0.17 0.04 -0.04 1.79 1.97 1mdaA1 LYS 73 HG2 -0.02 -0.10 -0.02 -0.04 1.46 1.28 1mdaA1 LYS 73 HG3 -0.00 0.07 -0.18 -0.04 1.46 1.30 1mdaA1 LYS 73 HD2 -0.01 0.04 -0.02 -0.04 1.69 1.65 1mdaA1 LYS 73 HD3 -0.00 0.04 0.04 -0.04 1.68 1.72 1mdaA1 LYS 73 HE2 -0.03 -0.29 -0.08 -0.04 2.99 2.55 1mdaA1 LYS 73 HE3 -0.05 0.06 0.05 -0.04 2.99 3.02 1mdaA1 LYS 74 H 0.02 0.10 0.06 -0.55 8.42 8.05 1mdaA1 LYS 74 HA 0.02 -0.02 0.26 -0.75 4.32 3.83 1mdaA1 LYS 74 HB2 0.02 -0.07 0.03 -0.04 1.87 1.81 1mdaA1 LYS 74 HB3 0.02 0.20 -0.54 -0.04 1.79 1.43 1mdaA1 LYS 74 HG2 0.04 -0.00 -0.03 -0.04 1.46 1.43 1mdaA1 LYS 74 HG3 0.03 -0.08 0.15 -0.04 1.46 1.52 1mdaA1 LYS 74 HD2 0.02 0.13 -0.03 -0.04 1.69 1.77 1mdaA1 LYS 74 HD3 0.03 -0.06 -0.00 -0.04 1.68 1.60 1mdaA1 LYS 74 HE2 0.02 -0.04 0.01 -0.04 2.99 2.94 1mdaA1 LYS 74 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.93 1mdaA1 GLU 75 H 0.04 -0.01 -0.93 -0.55 8.60 7.16 1mdaA1 GLU 75 HA 0.05 0.20 0.36 -0.75 4.29 4.15 1mdaA1 GLU 75 HB2 0.04 -0.06 0.50 -0.04 2.09 2.54 1mdaA1 GLU 75 HB3 0.05 -0.01 0.11 -0.04 1.99 2.09 1mdaA1 GLU 75 HG2 0.03 -0.05 -0.38 -0.04 2.34 1.91 1mdaA1 GLU 75 HG3 0.03 -0.07 0.04 -0.04 2.34 2.30 1mdaA1 GLN 76 H 0.05 0.13 -0.28 -0.55 8.47 7.83 1mdaA1 GLN 76 HA 0.07 -0.17 0.45 -0.75 4.36 3.96 1mdaA1 GLN 76 HB2 0.06 0.31 -0.24 -0.04 2.15 2.24 1mdaA1 GLN 76 HB3 0.08 -0.10 -0.12 -0.04 2.02 1.84 1mdaA1 GLN 76 HG2 0.06 -0.17 0.05 -0.04 2.40 2.30 1mdaA1 GLN 76 HG3 0.04 0.14 -0.01 -0.04 2.39 2.51 1mdaA1 GLN 76 HE21 0.05 0.05 0.09 -0.04 6.97 7.11 1mdaA1 GLN 76 HE22 0.04 -0.05 0.00 -0.04 7.69 7.64 1mdaA1 ALA 77 H 0.12 -0.21 0.41 -0.55 8.40 8.18 1mdaA1 ALA 77 HA 0.18 0.37 1.20 -0.75 4.34 5.34 1mdaA1 ALA 77 HB3 0.11 -0.02 -0.21 -0.04 1.41 1.26 1mdaA1 TYR 78 H 0.29 0.75 0.24 -0.55 8.29 9.02 1mdaA1 TYR 78 HA 0.11 0.24 0.99 -0.75 4.56 5.14 1mdaA1 TYR 78 HB2 0.04 -0.06 -0.13 -0.04 3.06 2.87 1mdaA1 TYR 78 HB3 0.08 -0.04 0.09 -0.04 2.98 3.06 1mdaA1 TYR 78 HD2 -0.07 -0.01 0.02 -0.04 7.15 7.04 1mdaA1 TYR 78 HE2 -0.52 -0.03 -0.08 -0.04 6.85 6.18 1mdaA1 SER 79 H -0.15 0.45 0.21 -0.55 8.46 8.43 1mdaA1 SER 79 HA 0.06 0.34 1.12 -0.75 4.49 5.25 1mdaA1 SER 79 HB2 -0.02 -0.01 -0.26 -0.04 3.95 3.61 1mdaA1 SER 79 HB3 0.01 -0.06 -0.12 -0.04 3.93 3.71 1mdaA1 LEU 80 H 0.09 0.44 0.21 -0.55 8.37 8.56 1mdaA1 LEU 80 HA -0.21 0.40 1.10 -0.75 4.35 4.88 1mdaA1 LEU 80 HB2 -0.29 0.36 0.35 -0.04 1.64 2.02 1mdaA1 LEU 80 HB3 -0.39 0.11 0.17 -0.04 1.64 1.49 1mdaA1 LEU 80 HG -0.27 -0.09 -0.03 -0.04 1.64 1.21 1mdaA1 LEU 80 HD13 -0.14 0.02 0.04 -0.04 0.93 0.81 1mdaA1 LEU 80 HD23 0.08 -0.02 -0.09 -0.04 0.89 0.82 1mdaA1 THR 81 H -0.16 0.36 0.04 -0.55 8.28 7.97 1mdaA1 THR 81 HA 0.12 -0.06 0.21 -0.75 4.39 3.90 1mdaA1 THR 81 HB -0.01 0.09 0.30 -0.04 4.32 4.66 1mdaA1 THR 81 HG23 -0.07 -0.01 -0.17 -0.04 1.22 0.93 1mdaA1 PHE 82 H 0.24 -0.01 -0.00 -0.55 8.34 8.01 1mdaA1 PHE 82 HA -0.09 0.23 1.07 -0.75 4.62 5.08 1mdaA1 PHE 82 HB2 -0.09 0.02 -0.20 -0.04 3.15 2.84 1mdaA1 PHE 82 HB3 -0.13 0.06 -0.34 -0.04 3.06 2.62 1mdaA1 PHE 82 HD2 -0.32 -0.08 -0.24 -0.04 7.28 6.60 1mdaA1 PHE 82 HE2 -0.55 0.03 -0.13 -0.04 7.38 6.68 1mdaA1 PHE 82 HZ 0.09 0.00 -0.15 -0.04 7.32 7.22 1mdaA1 THR 83 H 0.09 0.10 0.17 -0.55 8.28 8.08 1mdaA1 THR 83 HA 0.06 0.11 1.15 -0.75 4.39 4.96 1mdaA1 THR 83 HB 0.03 0.05 0.09 -0.04 4.32 4.45 1mdaA1 THR 83 HG23 0.00 0.01 0.02 -0.04 1.22 1.22 1mdaA1 GLU 84 H 0.10 0.01 0.15 -0.55 8.60 8.32 1mdaA1 GLU 84 HA 0.07 0.08 0.54 -0.75 4.29 4.23 1mdaA1 GLU 84 HB2 0.11 -0.03 0.10 -0.04 2.09 2.23 1mdaA1 GLU 84 HB3 0.09 0.15 0.07 -0.04 1.99 2.26 1mdaA1 GLU 84 HG2 0.04 0.02 0.07 -0.04 2.34 2.43 1mdaA1 GLU 84 HG3 0.04 -0.06 0.02 -0.04 2.34 2.30 1mdaA1 ALA 85 H 0.07 0.04 0.18 -0.55 8.40 8.14 1mdaA1 ALA 85 HA 0.12 0.22 0.71 -0.75 4.34 4.63 1mdaA1 ALA 85 HB3 0.03 -0.01 0.14 -0.04 1.41 1.54 1mdaA1 GLY 86 H 0.09 0.44 0.34 -0.55 8.43 8.75 1mdaA1 GLY 86 HA2 -0.04 -0.00 0.32 -0.51 4.01 3.78 1mdaA1 GLY 86 HA3 -0.13 0.17 0.75 -0.51 4.01 4.30 1mdaA1 THR 87 H -0.15 0.19 0.13 -0.55 8.28 7.89 1mdaA1 THR 87 HA 0.15 0.34 1.50 -0.75 4.39 5.63 1mdaA1 THR 87 HB 0.04 -0.04 -0.03 -0.04 4.32 4.24 1mdaA1 THR 87 HG23 -0.03 -0.03 -0.08 -0.04 1.22 1.04 1mdaA1 TYR 88 H 0.57 0.73 0.36 -0.55 8.29 9.40 1mdaA1 TYR 88 HA 0.24 0.07 0.77 -0.75 4.56 4.89 1mdaA1 TYR 88 HB2 0.57 -0.04 0.05 -0.04 3.06 3.59 1mdaA1 TYR 88 HB3 0.59 0.03 -0.04 -0.04 2.98 3.52 1mdaA1 TYR 88 HD2 -0.05 0.14 -0.04 -0.04 7.15 7.17 1mdaA1 TYR 88 HE2 0.01 0.02 -0.16 -0.04 6.85 6.69 1mdaA1 ASP 89 H 0.49 0.24 0.17 -0.55 8.40 8.75 1mdaA1 ASP 89 HA 0.04 0.27 1.12 -0.75 4.63 5.31 1mdaA1 ASP 89 HB2 0.11 -0.07 0.13 -0.04 2.71 2.84 1mdaA1 ASP 89 HB3 0.01 0.09 0.01 -0.04 2.70 2.77 1mdaA1 TYR 90 H -0.60 0.61 0.31 -0.55 8.29 8.06 1mdaA1 TYR 90 HA -0.39 0.20 0.96 -0.75 4.56 4.58 1mdaA1 TYR 90 HB2 -0.96 0.06 -0.21 -0.04 3.06 1.91 1mdaA1 TYR 90 HB3 -2.79 -0.08 -0.20 -0.04 2.98 -0.13 1mdaA1 TYR 90 HD2 -0.61 -0.00 -0.30 -0.04 7.15 6.20 1mdaA1 TYR 90 HE2 -1.29 -0.02 -0.23 -0.04 6.85 5.26 1mdaA1 HIS 91 H -0.26 0.82 0.38 -0.55 8.41 8.81 1mdaA1 HIS 91 HA 0.05 0.07 0.73 -0.75 4.63 4.72 1mdaA1 HIS 91 HB2 -0.06 0.10 0.12 -0.04 3.26 3.38 1mdaA1 HIS 91 HB3 -0.11 -0.01 -0.09 -0.04 3.20 2.94 1mdaA1 HIS 91 HD2 -0.31 0.07 0.07 -0.04 6.97 6.76 1mdaA1 HIS 91 HE1 0.08 -0.11 -0.08 -0.04 7.75 7.61 1mdaA1 CYS 92 H 0.11 0.55 0.19 -0.55 8.50 8.80 1mdaA1 CYS 92 HA -0.02 0.23 0.88 -0.75 4.58 4.91 1mdaA1 CYS 92 HB2 -0.11 0.00 0.13 -0.04 2.97 2.95 1mdaA1 CYS 92 HB3 -0.04 0.13 0.21 -0.04 2.97 3.22 1mdaA1 THR 93 H -0.09 0.15 -0.01 -0.55 8.28 7.78 1mdaA1 THR 93 HA 0.16 0.16 0.28 -0.75 4.39 4.24 1mdaA1 THR 93 HB 0.26 0.07 0.01 -0.04 4.32 4.62 1mdaA1 THR 93 HG23 -0.06 0.01 0.00 -0.04 1.22 1.13 1mdaA1 PRO 94 HA -0.21 0.04 0.28 -0.51 4.44 4.04 1mdaA1 PRO 94 HB2 -0.91 0.04 -0.04 -0.04 2.28 1.33 1mdaA1 PRO 94 HB3 -0.25 -0.01 0.07 -0.04 2.02 1.79 1mdaA1 PRO 94 HG2 -0.48 0.09 -0.04 -0.04 2.03 1.55 1mdaA1 PRO 94 HG3 -0.20 -0.00 -0.05 -0.04 2.03 1.74 1mdaA1 PRO 94 HD2 -0.22 0.03 -0.24 -0.04 3.68 3.21 1mdaA1 PRO 94 HD3 -0.16 0.09 0.05 -0.04 3.65 3.59 1mdaA1 HIS 95 H -0.40 0.32 -1.35 -0.55 8.41 6.43 1mdaA1 HIS 95 HA -0.19 0.08 0.63 -0.75 4.63 4.39 1mdaA1 HIS 95 HB2 -1.28 -0.09 0.23 -0.04 3.26 2.08 1mdaA1 HIS 95 HB3 -1.05 -0.00 0.12 -0.04 3.20 2.23 1mdaA1 HIS 95 HD2 -0.15 0.01 -0.03 -0.04 6.97 6.76 1mdaA1 HIS 95 HE1 -0.05 0.00 -0.07 -0.04 7.75 7.59 1mdaA1 PRO 96 HA 0.12 0.17 0.33 -0.51 4.44 4.55 1mdaA1 PRO 96 HB2 -0.09 -0.00 -0.01 -0.04 2.28 2.14 1mdaA1 PRO 96 HB3 -0.07 0.02 0.11 -0.04 2.02 2.03 1mdaA1 PRO 96 HG2 0.11 -0.01 -0.13 -0.04 2.03 1.96 1mdaA1 PRO 96 HG3 0.04 0.00 0.02 -0.04 2.03 2.05 1mdaA1 PRO 96 HD2 0.14 -0.01 0.09 -0.04 3.68 3.87 1mdaA1 PRO 96 HD3 0.02 0.19 0.11 -0.04 3.65 3.94 1mdaA1 PHE 97 H -0.40 -0.12 -1.10 -0.55 8.34 6.16 1mdaA1 PHE 97 HA 0.01 0.16 0.79 -0.75 4.62 4.83 1mdaA1 PHE 97 HB2 0.01 -0.01 -0.06 -0.04 3.15 3.05 1mdaA1 PHE 97 HB3 0.02 -0.03 0.01 -0.04 3.06 3.01 1mdaA1 PHE 97 HD2 0.03 0.03 0.00 -0.04 7.28 7.29 1mdaA1 PHE 97 HE2 0.02 0.03 0.06 -0.04 7.38 7.45 1mdaA1 PHE 97 HZ -0.02 -0.01 0.04 -0.04 7.32 7.29 1mdaA1 MET 98 H -0.24 0.10 0.08 -0.55 8.47 7.86 1mdaA1 MET 98 HA 0.10 0.02 0.61 -0.75 4.52 4.50 1mdaA1 MET 98 HB2 -0.07 -0.02 0.10 -0.04 2.15 2.12 1mdaA1 MET 98 HB3 -0.02 0.16 0.19 -0.04 2.03 2.32 1mdaA1 MET 98 HG2 -0.21 -0.01 0.16 -0.04 2.63 2.52 1mdaA1 MET 98 HG3 -0.66 -0.15 -0.16 -0.04 2.56 1.56 1mdaA1 MET 98 HE3 -0.95 -0.06 -0.07 -0.04 2.10 0.99 1mdaA1 ARG 99 H 0.09 0.18 0.38 -0.55 8.46 8.55 1mdaA1 ARG 99 HA 0.10 0.14 0.86 -0.75 4.34 4.68 1mdaA1 ARG 99 HB2 -0.07 0.07 0.22 -0.04 1.90 2.08 1mdaA1 ARG 99 HB3 0.02 0.14 0.00 -0.04 1.80 1.92 1mdaA1 ARG 99 HG2 0.04 -0.01 0.20 -0.04 1.67 1.86 1mdaA1 ARG 99 HG3 -0.01 -0.11 -0.02 -0.04 1.67 1.49 1mdaA1 ARG 99 HD2 -0.02 -0.09 0.01 -0.04 3.22 3.09 1mdaA1 ARG 99 HD3 0.00 0.18 0.07 -0.04 3.22 3.44 1mdaA1 GLY 100 H -0.59 0.73 0.30 -0.55 8.43 8.32 1mdaA1 GLY 100 HA2 -0.17 0.07 0.48 -0.51 4.01 3.88 1mdaA1 GLY 100 HA3 -0.82 0.03 0.27 -0.51 4.01 2.97 1mdaA1 LYS 101 H -0.06 0.41 0.04 -0.55 8.42 8.26 1mdaA1 LYS 101 HA 0.03 0.24 1.14 -0.75 4.32 4.97 1mdaA1 LYS 101 HB2 -0.02 -0.00 -0.14 -0.04 1.87 1.67 1mdaA1 LYS 101 HB3 0.04 -0.11 0.07 -0.04 1.79 1.75 1mdaA1 LYS 101 HG2 0.11 -0.11 -0.35 -0.04 1.46 1.07 1mdaA1 LYS 101 HG3 0.12 0.38 -0.11 -0.04 1.46 1.81 1mdaA1 LYS 101 HD2 0.04 -0.04 -0.18 -0.04 1.69 1.48 1mdaA1 LYS 101 HD3 0.03 0.00 -0.12 -0.04 1.68 1.55 1mdaA1 LYS 101 HE2 0.03 -0.02 -0.08 -0.04 2.99 2.87 1mdaA1 LYS 101 HE3 0.04 -0.01 -0.07 -0.04 2.99 2.90 1mdaA1 VAL 102 H 0.40 0.43 0.24 -0.55 8.24 8.77 1mdaA1 VAL 102 HA 0.21 0.35 1.20 -0.75 4.13 5.13 1mdaA1 VAL 102 HB 0.31 -0.10 0.04 -0.04 2.12 2.33 1mdaA1 VAL 102 HG13 -0.06 0.02 -0.15 -0.04 0.97 0.73 1mdaA1 VAL 102 HG23 0.56 0.02 -0.13 -0.04 0.95 1.36 1mdaA1 VAL 103 H 0.16 0.49 0.33 -0.55 8.24 8.67 1mdaA1 VAL 103 HA 0.09 0.23 1.04 -0.75 4.13 4.73 1mdaA1 VAL 103 HB -0.39 -0.05 0.12 -0.04 2.12 1.77 1mdaA1 VAL 103 HG13 -0.20 -0.02 -0.26 -0.04 0.97 0.45 1mdaA1 VAL 103 HG23 -0.08 0.01 -0.17 -0.04 0.95 0.66 1mdaA1 VAL 104 H 0.15 0.64 0.29 -0.55 8.24 8.78 1mdaA1 VAL 104 HA -0.08 0.35 0.74 -0.75 4.13 4.39 1mdaA1 VAL 104 HB 0.16 -0.12 0.25 -0.04 2.12 2.38 1mdaA1 VAL 104 HG13 -0.05 0.03 -0.37 -0.04 0.97 0.53 1mdaA1 VAL 104 HG23 -0.36 0.01 -0.16 -0.04 0.95 0.39 1mdaA1 GLU 105 H -0.03 0.57 0.25 -0.55 8.60 8.84 1mdaA1 GLU 105 HA -0.01 0.21 0.83 -0.75 4.29 4.57 1mdaA1 GLU 105 HB2 -0.02 -0.01 0.03 -0.04 2.09 2.05 1mdaA1 GLU 105 HB3 -0.05 0.01 -0.09 -0.04 1.99 1.82 1mdaA1 GLU 105 HG2 -0.03 0.18 0.02 -0.04 2.34 2.47 1mdaA1 GLU 105 HG3 0.00 -0.03 -0.04 -0.04 2.34 2.23