============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 44 0.840 36.897 18.286 67.818 -99.200 -91.000 TYR 45 0.840 44.758 22.660 66.840 -99.200 -91.000 TRP 46 1.040 34.906 23.645 65.839 -99.200 -91.000 TRP6 46 1.020 33.278 25.184 66.519 -99.200 -91.000 TYR 54 0.840 35.123 10.879 78.026 -99.200 -91.000 HIS 66 0.900 18.148 -0.483 50.678 -99.200 -91.000 HIS 77 0.900 16.819 11.256 62.478 -99.200 -91.000 HIS 78 0.900 25.478 16.386 63.155 -99.200 -91.000 TYR 80 0.840 25.133 22.387 65.553 -99.200 -91.000 HIS 92 0.900 34.321 -12.187 49.886 -99.200 -91.000 TYR 97 0.840 26.838 -9.822 57.673 -99.200 -91.000 TRP 100 1.040 20.290 -11.292 58.777 -99.200 -91.000 TRP6 100 1.020 21.594 -9.482 59.623 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1naqE1 SER 7 HA -0.00 -0.13 0.22 -0.75 4.49 3.83 1naqE1 SER 7 HB2 0.00 -0.04 -0.01 -0.04 3.95 3.87 1naqE1 SER 7 HB3 0.00 -0.02 0.04 -0.04 3.93 3.91 1naqE1 ASN 8 H -0.00 0.02 0.05 -0.55 8.53 8.05 1naqE1 ASN 8 HA -0.01 0.05 0.15 -0.75 4.76 4.19 1naqE1 ASN 8 HB2 -0.00 -0.07 0.06 -0.04 2.88 2.82 1naqE1 ASN 8 HB3 -0.01 0.10 -0.14 -0.04 2.79 2.70 1naqE1 ASN 8 HD21 0.01 -0.01 -0.06 -0.04 7.03 6.92 1naqE1 ASN 8 HD22 0.00 -0.05 -0.04 -0.04 7.74 7.61 1naqE1 THR 9 H -0.02 0.16 0.17 -0.55 8.28 8.04 1naqE1 THR 9 HA -0.01 0.09 0.77 -0.75 4.39 4.49 1naqE1 THR 9 HB -0.01 0.02 0.15 -0.04 4.32 4.43 1naqE1 THR 9 HG23 -0.03 -0.01 0.07 -0.04 1.22 1.21 1naqE1 ALA 10 H -0.01 0.10 0.17 -0.55 8.40 8.12 1naqE1 ALA 10 HA -0.00 0.04 0.36 -0.75 4.34 3.98 1naqE1 ALA 10 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 1naqE1 SER 11 H 0.01 0.06 0.18 -0.55 8.46 8.16 1naqE1 SER 11 HA 0.02 0.21 0.85 -0.75 4.49 4.83 1naqE1 SER 11 HB2 0.07 0.10 0.12 -0.04 3.95 4.21 1naqE1 SER 11 HB3 0.04 -0.01 0.07 -0.04 3.93 3.99 1naqE1 VAL 12 H 0.04 0.62 0.27 -0.55 8.24 8.62 1naqE1 VAL 12 HA 0.03 0.15 0.51 -0.75 4.13 4.07 1naqE1 VAL 12 HB 0.03 0.08 -0.12 -0.04 2.12 2.06 1naqE1 VAL 12 HG13 0.02 0.02 -0.06 -0.04 0.97 0.91 1naqE1 VAL 12 HG23 0.03 -0.05 -0.38 -0.04 0.95 0.51 1naqE1 VAL 13 H 0.03 0.53 0.25 -0.55 8.24 8.50 1naqE1 VAL 13 HA 0.05 0.26 1.01 -0.75 4.13 4.70 1naqE1 VAL 13 HB 0.03 0.05 0.11 -0.04 2.12 2.27 1naqE1 VAL 13 HG13 0.03 -0.01 -0.18 -0.04 0.97 0.77 1naqE1 VAL 13 HG23 0.05 -0.01 -0.13 -0.04 0.95 0.81 1naqE1 VAL 14 H 0.03 0.63 0.31 -0.55 8.24 8.66 1naqE1 VAL 14 HA 0.02 0.22 0.99 -0.75 4.13 4.60 1naqE1 VAL 14 HB 0.03 -0.04 0.07 -0.04 2.12 2.14 1naqE1 VAL 14 HG13 0.02 -0.00 -0.23 -0.04 0.97 0.71 1naqE1 VAL 14 HG23 0.03 -0.00 -0.24 -0.04 0.95 0.69 1naqE1 LEU 15 H 0.02 0.63 0.32 -0.55 8.37 8.79 1naqE1 LEU 15 HA 0.02 0.29 1.03 -0.75 4.35 4.94 1naqE1 LEU 15 HB2 0.01 -0.06 0.20 -0.04 1.64 1.76 1naqE1 LEU 15 HB3 0.02 0.05 0.13 -0.04 1.64 1.79 1naqE1 LEU 15 HG 0.02 -0.03 -0.02 -0.04 1.64 1.56 1naqE1 LEU 15 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.88 1naqE1 LEU 15 HD23 0.02 0.00 0.00 -0.04 0.89 0.87 1naqE1 CYS 16 H 0.02 0.41 0.27 -0.55 8.50 8.65 1naqE1 CYS 16 HA 0.01 0.46 0.34 -0.75 4.58 4.64 1naqE1 CYS 16 HB2 0.02 0.02 -0.24 -0.04 2.97 2.73 1naqE1 CYS 16 HB3 0.03 -0.05 -0.08 -0.04 2.97 2.82 1naqE1 THR 17 H 0.03 0.17 0.17 -0.55 8.28 8.10 1naqE1 THR 17 HA 0.03 0.27 1.12 -0.75 4.39 5.06 1naqE1 THR 17 HB 0.02 -0.10 0.17 -0.04 4.32 4.37 1naqE1 THR 17 HG23 0.02 -0.01 -0.13 -0.04 1.22 1.07 1naqE1 ALA 18 H 0.03 0.63 0.33 -0.55 8.40 8.85 1naqE1 ALA 18 HA 0.04 0.24 0.76 -0.75 4.34 4.64 1naqE1 ALA 18 HB3 0.02 -0.02 0.01 -0.04 1.41 1.38 1naqE1 PRO 19 HA 0.03 0.18 0.35 -0.51 4.44 4.49 1naqE1 PRO 19 HB2 0.01 0.03 0.01 -0.04 2.28 2.30 1naqE1 PRO 19 HB3 0.01 0.08 0.09 -0.04 2.02 2.16 1naqE1 PRO 19 HG2 -0.01 -0.09 0.10 -0.04 2.03 1.99 1naqE1 PRO 19 HG3 -0.02 0.11 0.08 -0.04 2.03 2.16 1naqE1 PRO 19 HD2 0.00 0.06 0.20 -0.04 3.68 3.90 1naqE1 PRO 19 HD3 0.01 0.22 0.20 -0.04 3.65 4.04 1naqE1 ASP 20 H 0.01 0.13 -0.01 -0.55 8.40 7.98 1naqE1 ASP 20 HA 0.01 0.19 0.36 -0.75 4.63 4.44 1naqE1 ASP 20 HB2 -0.01 -0.08 0.17 -0.04 2.71 2.75 1naqE1 ASP 20 HB3 0.01 0.25 -0.08 -0.04 2.70 2.83 1naqE1 GLU 21 H -0.02 0.23 0.12 -0.55 8.60 8.39 1naqE1 GLU 21 HA -0.01 0.10 0.33 -0.75 4.29 3.96 1naqE1 GLU 21 HB2 -0.02 0.01 0.11 -0.04 2.09 2.15 1naqE1 GLU 21 HB3 -0.01 0.07 -0.03 -0.04 1.99 1.97 1naqE1 GLU 21 HG2 -0.01 0.02 -0.01 -0.04 2.34 2.30 1naqE1 GLU 21 HG3 -0.02 -0.03 0.05 -0.04 2.34 2.29 1naqE1 ALA 22 H -0.01 0.12 -0.04 -0.55 8.40 7.92 1naqE1 ALA 22 HA -0.01 0.14 0.45 -0.75 4.34 4.16 1naqE1 ALA 22 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 1naqE1 THR 23 H -0.01 0.04 -0.32 -0.55 8.28 7.43 1naqE1 THR 23 HA -0.03 0.17 0.48 -0.75 4.39 4.25 1naqE1 THR 23 HB -0.03 0.08 0.08 -0.04 4.32 4.40 1naqE1 THR 23 HG23 -0.02 -0.01 0.01 -0.04 1.22 1.17 1naqE1 ALA 24 H -0.01 0.43 -0.09 -0.55 8.40 8.19 1naqE1 ALA 24 HA -0.01 0.05 0.38 -0.75 4.34 4.01 1naqE1 ALA 24 HB3 0.00 0.01 -0.02 -0.04 1.41 1.36 1naqE1 GLN 25 H -0.01 0.59 -0.25 -0.55 8.47 8.25 1naqE1 GLN 25 HA -0.01 0.03 0.35 -0.75 4.36 3.97 1naqE1 GLN 25 HB2 -0.01 0.09 0.16 -0.04 2.15 2.34 1naqE1 GLN 25 HB3 -0.01 -0.02 -0.01 -0.04 2.02 1.94 1naqE1 GLN 25 HG2 -0.00 -0.02 0.01 -0.04 2.40 2.34 1naqE1 GLN 25 HG3 -0.01 0.05 0.04 -0.04 2.39 2.43 1naqE1 GLN 25 HE21 -0.01 -0.01 -0.05 -0.04 6.97 6.86 1naqE1 GLN 25 HE22 -0.01 -0.02 -0.04 -0.04 7.69 7.59 1naqE1 ASP 26 H -0.03 0.43 -0.24 -0.55 8.40 8.01 1naqE1 ASP 26 HA -0.03 0.03 0.38 -0.75 4.63 4.25 1naqE1 ASP 26 HB2 -0.03 0.01 0.12 -0.04 2.71 2.77 1naqE1 ASP 26 HB3 -0.05 0.09 0.21 -0.04 2.70 2.91 1naqE1 LEU 27 H -0.06 0.60 -0.10 -0.55 8.37 8.26 1naqE1 LEU 27 HA -0.17 0.03 0.34 -0.75 4.35 3.79 1naqE1 LEU 27 HB2 -0.09 0.03 0.08 -0.04 1.64 1.62 1naqE1 LEU 27 HB3 -0.04 0.05 0.12 -0.04 1.64 1.73 1naqE1 LEU 27 HG -0.02 -0.03 -0.19 -0.04 1.64 1.37 1naqE1 LEU 27 HD13 -0.11 -0.01 -0.02 -0.04 0.93 0.76 1naqE1 LEU 27 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.79 1naqE1 ALA 28 H -0.02 0.55 -0.24 -0.55 8.40 8.14 1naqE1 ALA 28 HA -0.00 -0.03 0.31 -0.75 4.34 3.86 1naqE1 ALA 28 HB3 0.00 0.02 0.03 -0.04 1.41 1.42 1naqE1 ALA 29 H -0.02 0.55 -0.21 -0.55 8.40 8.18 1naqE1 ALA 29 HA -0.00 -0.00 0.33 -0.75 4.34 3.91 1naqE1 ALA 29 HB3 -0.01 0.02 0.09 -0.04 1.41 1.46 1naqE1 LYS 30 H -0.04 0.55 -0.15 -0.55 8.42 8.22 1naqE1 LYS 30 HA -0.01 0.01 0.52 -0.75 4.32 4.08 1naqE1 LYS 30 HB2 -0.11 0.14 0.17 -0.04 1.87 2.03 1naqE1 LYS 30 HB3 0.00 -0.03 0.00 -0.04 1.79 1.72 1naqE1 LYS 30 HG2 -0.03 -0.06 0.02 -0.04 1.46 1.36 1naqE1 LYS 30 HG3 -0.09 0.20 0.03 -0.04 1.46 1.57 1naqE1 LYS 30 HD2 -0.13 0.01 -0.02 -0.04 1.69 1.51 1naqE1 LYS 30 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 1naqE1 LYS 30 HE2 -0.16 -0.01 -0.19 -0.04 2.99 2.59 1naqE1 LYS 30 HE3 -0.57 -0.00 -0.09 -0.04 2.99 2.29 1naqE1 VAL 31 H -0.02 0.62 -0.03 -0.55 8.24 8.27 1naqE1 VAL 31 HA 0.01 0.04 0.28 -0.75 4.13 3.71 1naqE1 VAL 31 HB 0.01 -0.08 -0.03 -0.04 2.12 1.98 1naqE1 VAL 31 HG13 0.04 0.03 -0.06 -0.04 0.97 0.94 1naqE1 VAL 31 HG23 0.00 0.03 -0.09 -0.04 0.95 0.85 1naqE1 LEU 32 H -0.01 0.54 -0.27 -0.55 8.37 8.08 1naqE1 LEU 32 HA -0.04 0.09 0.50 -0.75 4.35 4.14 1naqE1 LEU 32 HB2 -0.01 0.07 0.09 -0.04 1.64 1.76 1naqE1 LEU 32 HB3 -0.01 -0.01 -0.04 -0.04 1.64 1.54 1naqE1 LEU 32 HG 0.00 0.04 -0.08 -0.04 1.64 1.56 1naqE1 LEU 32 HD13 0.03 -0.04 -0.13 -0.04 0.93 0.75 1naqE1 LEU 32 HD23 -0.00 0.01 -0.39 -0.04 0.89 0.47 1naqE1 ALA 33 H -0.01 0.61 -0.03 -0.55 8.40 8.43 1naqE1 ALA 33 HA -0.02 0.03 0.62 -0.75 4.34 4.22 1naqE1 ALA 33 HB3 -0.01 -0.00 0.14 -0.04 1.41 1.50 1naqE1 GLU 34 H -0.01 0.56 -0.12 -0.55 8.60 8.48 1naqE1 GLU 34 HA -0.02 0.03 0.38 -0.75 4.29 3.93 1naqE1 GLU 34 HB2 -0.01 -0.02 -0.05 -0.04 2.09 1.97 1naqE1 GLU 34 HB3 -0.00 -0.04 0.09 -0.04 1.99 1.99 1naqE1 GLU 34 HG2 0.02 -0.02 -0.00 -0.04 2.34 2.30 1naqE1 GLU 34 HG3 0.04 0.02 -0.15 -0.04 2.34 2.20 1naqE1 LYS 35 H -0.06 0.31 -0.89 -0.55 8.42 7.23 1naqE1 LYS 35 HA -0.13 0.14 0.36 -0.75 4.32 3.93 1naqE1 LYS 35 HB2 -0.12 0.13 0.07 -0.04 1.87 1.90 1naqE1 LYS 35 HB3 -0.19 -0.22 0.24 -0.04 1.79 1.57 1naqE1 LYS 35 HG2 -0.11 -0.04 0.09 -0.04 1.46 1.37 1naqE1 LYS 35 HG3 -0.07 0.22 -0.10 -0.04 1.46 1.47 1naqE1 LYS 35 HD2 -0.06 0.01 -0.01 -0.04 1.69 1.60 1naqE1 LYS 35 HD3 -0.08 -0.04 0.01 -0.04 1.68 1.53 1naqE1 LYS 35 HE2 -0.07 0.03 0.01 -0.04 2.99 2.92 1naqE1 LYS 35 HE3 -0.11 -0.13 0.06 -0.04 2.99 2.76 1naqE1 LEU 36 H -0.07 0.58 -0.01 -0.55 8.37 8.32 1naqE1 LEU 36 HA -0.12 0.16 0.78 -0.75 4.35 4.41 1naqE1 LEU 36 HB2 -0.01 0.00 -0.00 -0.04 1.64 1.59 1naqE1 LEU 36 HB3 0.01 -0.11 0.02 -0.04 1.64 1.51 1naqE1 LEU 36 HG -0.02 0.07 -0.28 -0.04 1.64 1.38 1naqE1 LEU 36 HD13 0.02 -0.01 -0.14 -0.04 0.93 0.76 1naqE1 LEU 36 HD23 0.02 -0.01 -0.14 -0.04 0.89 0.72 1naqE1 ALA 37 H -0.08 0.32 -0.01 -0.55 8.40 8.08 1naqE1 ALA 37 HA -0.05 0.06 0.51 -0.75 4.34 4.11 1naqE1 ALA 37 HB3 -0.01 0.00 -0.18 -0.04 1.41 1.19 1naqE1 ALA 38 H -0.07 0.63 0.35 -0.55 8.40 8.77 1naqE1 ALA 38 HA -0.24 0.19 0.94 -0.75 4.34 4.47 1naqE1 ALA 38 HB3 -0.46 0.02 0.04 -0.04 1.41 0.97 1naqE1 CYS 39 H 0.06 0.29 0.25 -0.55 8.50 8.55 1naqE1 CYS 39 HA 0.15 0.17 0.55 -0.75 4.58 4.70 1naqE1 CYS 39 HB2 0.51 0.11 -0.07 -0.04 2.97 3.49 1naqE1 CYS 39 HB3 0.31 -0.07 0.03 -0.04 2.97 3.19 1naqE1 ALA 40 H 0.08 0.29 0.13 -0.55 8.40 8.35 1naqE1 ALA 40 HA 0.05 0.17 0.81 -0.75 4.34 4.62 1naqE1 ALA 40 HB3 0.03 0.01 -0.04 -0.04 1.41 1.37 1naqE1 THR 41 H 0.04 0.59 0.23 -0.55 8.28 8.60 1naqE1 THR 41 HA 0.03 0.12 0.85 -0.75 4.39 4.63 1naqE1 THR 41 HB 0.03 0.05 0.22 -0.04 4.32 4.58 1naqE1 THR 41 HG23 0.01 0.00 -0.11 -0.04 1.22 1.08 1naqE1 LEU 42 H 0.02 0.24 0.15 -0.55 8.37 8.23 1naqE1 LEU 42 HA 0.02 0.24 0.92 -0.75 4.35 4.78 1naqE1 LEU 42 HB2 0.01 0.01 -0.00 -0.04 1.64 1.61 1naqE1 LEU 42 HB3 0.01 -0.05 -0.13 -0.04 1.64 1.43 1naqE1 LEU 42 HG 0.01 0.01 -0.25 -0.04 1.64 1.38 1naqE1 LEU 42 HD13 0.00 -0.01 -0.22 -0.04 0.93 0.67 1naqE1 LEU 42 HD23 0.01 0.04 -0.37 -0.04 0.89 0.54 1naqE1 ILE 43 H 0.01 0.56 0.12 -0.55 8.25 8.40 1naqE1 ILE 43 HA 0.01 0.19 0.90 -0.75 4.18 4.53 1naqE1 ILE 43 HB 0.02 -0.03 0.26 -0.04 1.89 2.09 1naqE1 ILE 43 HG12 0.01 0.04 -0.13 -0.04 1.49 1.37 1naqE1 ILE 43 HG13 0.01 -0.05 -0.38 -0.04 1.21 0.75 1naqE1 ILE 43 HG23 0.01 0.00 -0.01 -0.04 0.93 0.90 1naqE1 ILE 43 HD13 0.01 -0.01 -0.07 -0.04 0.88 0.78 1naqE1 PRO 44 HA 0.01 0.09 0.72 -0.51 4.44 4.75 1naqE1 PRO 44 HB2 -0.03 0.04 0.07 -0.04 2.28 2.31 1naqE1 PRO 44 HB3 -0.01 -0.08 0.05 -0.04 2.02 1.94 1naqE1 PRO 44 HG2 -0.02 0.07 0.02 -0.04 2.03 2.06 1naqE1 PRO 44 HG3 -0.01 0.00 0.01 -0.04 2.03 1.99 1naqE1 PRO 44 HD2 -0.00 0.14 0.19 -0.04 3.68 3.96 1naqE1 PRO 44 HD3 -0.00 0.22 -0.19 -0.04 3.65 3.64 1naqE1 GLY 45 H -0.02 0.13 0.21 -0.55 8.43 8.21 1naqE1 GLY 45 HA2 -0.06 -0.01 0.40 -0.51 4.01 3.83 1naqE1 GLY 45 HA3 -0.02 0.07 0.47 -0.51 4.01 4.02 1naqE1 ALA 46 H 0.05 0.16 -0.15 -0.55 8.40 7.91 1naqE1 ALA 46 HA 0.06 0.10 0.66 -0.75 4.34 4.40 1naqE1 ALA 46 HB3 0.05 0.02 -0.00 -0.04 1.41 1.44 1naqE1 THR 47 H 0.06 0.23 0.16 -0.55 8.28 8.18 1naqE1 THR 47 HA 0.06 0.29 0.82 -0.75 4.39 4.80 1naqE1 THR 47 HB 0.03 -0.04 0.04 -0.04 4.32 4.31 1naqE1 THR 47 HG23 -0.07 -0.01 -0.19 -0.04 1.22 0.90 1naqE1 SER 48 H 0.05 0.57 0.20 -0.55 8.46 8.73 1naqE1 SER 48 HA 0.07 0.20 1.03 -0.75 4.49 5.04 1naqE1 SER 48 HB2 0.15 0.00 -0.01 -0.04 3.95 4.06 1naqE1 SER 48 HB3 0.19 0.05 -0.07 -0.04 3.93 4.06 1naqE1 LEU 49 H 0.09 0.23 0.19 -0.55 8.37 8.33 1naqE1 LEU 49 HA -0.14 0.44 1.11 -0.75 4.35 5.00 1naqE1 LEU 49 HB2 0.01 -0.05 0.07 -0.04 1.64 1.63 1naqE1 LEU 49 HB3 -0.08 -0.00 0.02 -0.04 1.64 1.54 1naqE1 LEU 49 HG -0.09 0.04 -0.02 -0.04 1.64 1.52 1naqE1 LEU 49 HD13 -0.01 -0.04 -0.20 -0.04 0.93 0.64 1naqE1 LEU 49 HD23 -0.05 -0.01 -0.06 -0.04 0.89 0.73 1naqE1 TYR 50 H -0.33 0.53 0.30 -0.55 8.29 8.25 1naqE1 TYR 50 HA 0.08 0.05 0.63 -0.75 4.56 4.57 1naqE1 TYR 50 HB2 0.12 0.05 0.00 -0.04 3.06 3.19 1naqE1 TYR 50 HB3 0.05 0.12 -0.20 -0.04 2.98 2.91 1naqE1 TYR 50 HD2 0.09 0.06 -0.54 -0.04 7.15 6.72 1naqE1 TYR 50 HE2 -0.13 0.00 -0.19 -0.04 6.85 6.49 1naqE1 TYR 51 H 0.39 0.13 0.13 -0.55 8.29 8.39 1naqE1 TYR 51 HA 0.07 0.28 0.83 -0.75 4.56 4.99 1naqE1 TYR 51 HB2 0.08 -0.00 0.08 -0.04 3.06 3.18 1naqE1 TYR 51 HB3 0.06 -0.12 -0.13 -0.04 2.98 2.75 1naqE1 TYR 51 HD2 0.03 -0.07 -0.42 -0.04 7.15 6.65 1naqE1 TYR 51 HE2 0.01 0.07 -0.10 -0.04 6.85 6.79 1naqE1 TRP 52 H 0.24 0.84 0.29 -0.55 7.97 8.79 1naqE1 TRP 52 HA 0.13 0.11 0.55 -0.75 4.62 4.66 1naqE1 TRP 52 HB2 0.20 0.03 -0.10 -0.04 3.23 3.32 1naqE1 TRP 52 HB3 0.07 0.01 0.04 -0.04 3.23 3.31 1naqE1 TRP 52 HD1 0.14 0.13 0.09 -0.04 7.22 7.54 1naqE1 TRP 52 HE1 -0.02 0.02 0.01 -0.04 10.20 10.16 1naqE1 TRP 52 HE3 0.03 -0.00 -0.11 -0.04 7.59 7.47 1naqE1 TRP 52 HZ2 -0.08 0.02 -0.01 -0.04 7.44 7.33 1naqE1 TRP 52 HZ3 -0.00 0.00 -0.03 -0.04 7.13 7.05 1naqE1 TRP 52 HH2 -0.06 0.01 -0.01 -0.04 7.19 7.09 1naqE1 GLU 53 H -0.43 0.19 0.07 -0.55 8.60 7.89 1naqE1 GLU 53 HA -0.22 0.05 0.33 -0.75 4.29 3.69 1naqE1 GLU 53 HB2 0.03 0.12 0.20 -0.04 2.09 2.40 1naqE1 GLU 53 HB3 -0.10 0.01 0.17 -0.04 1.99 2.03 1naqE1 GLU 53 HG2 -0.42 -0.16 -0.39 -0.04 2.34 1.33 1naqE1 GLU 53 HG3 0.16 0.05 -0.14 -0.04 2.34 2.38 1naqE1 GLY 54 H 0.06 0.02 -0.33 -0.55 8.43 7.63 1naqE1 GLY 54 HA2 0.08 -0.02 0.21 -0.51 4.01 3.78 1naqE1 GLY 54 HA3 0.05 0.13 0.38 -0.51 4.01 4.05 1naqE1 LYS 55 H 0.17 0.38 -0.44 -0.55 8.42 7.98 1naqE1 LYS 55 HA 0.09 0.15 0.90 -0.75 4.32 4.70 1naqE1 LYS 55 HB2 0.09 0.18 0.06 -0.04 1.87 2.15 1naqE1 LYS 55 HB3 0.00 0.03 -0.11 -0.04 1.79 1.67 1naqE1 LYS 55 HG2 0.05 0.01 -0.04 -0.04 1.46 1.44 1naqE1 LYS 55 HG3 0.05 0.07 -0.12 -0.04 1.46 1.43 1naqE1 LYS 55 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.65 1naqE1 LYS 55 HD3 0.03 -0.00 -0.02 -0.04 1.68 1.64 1naqE1 LYS 55 HE2 0.01 -0.01 0.02 -0.04 2.99 2.96 1naqE1 LYS 55 HE3 0.00 -0.03 0.00 -0.04 2.99 2.93 1naqE1 LEU 56 H -0.22 0.16 0.13 -0.55 8.37 7.89 1naqE1 LEU 56 HA -0.73 0.08 0.62 -0.75 4.35 3.58 1naqE1 LEU 56 HB2 -0.67 -0.02 0.05 -0.04 1.64 0.96 1naqE1 LEU 56 HB3 -0.26 -0.01 0.14 -0.04 1.64 1.47 1naqE1 LEU 56 HG -0.26 0.04 -0.38 -0.04 1.64 1.00 1naqE1 LEU 56 HD13 -0.35 0.01 -0.09 -0.04 0.93 0.46 1naqE1 LEU 56 HD23 -0.13 -0.01 -0.06 -0.04 0.89 0.65 1naqE1 GLU 57 H -0.44 0.66 0.42 -0.55 8.60 8.70 1naqE1 GLU 57 HA -0.25 0.14 0.89 -0.75 4.29 4.31 1naqE1 GLU 57 HB2 -1.05 0.01 0.03 -0.04 2.09 1.05 1naqE1 GLU 57 HB3 -0.35 -0.01 0.04 -0.04 1.99 1.62 1naqE1 GLU 57 HG2 -0.14 0.03 -0.19 -0.04 2.34 2.01 1naqE1 GLU 57 HG3 -0.06 -0.03 -0.04 -0.04 2.34 2.17 1naqE1 GLN 58 H -0.22 0.26 0.16 -0.55 8.47 8.12 1naqE1 GLN 58 HA -0.19 0.33 0.84 -0.75 4.36 4.59 1naqE1 GLN 58 HB2 -0.15 0.01 -0.09 -0.04 2.15 1.88 1naqE1 GLN 58 HB3 -0.15 -0.03 0.09 -0.04 2.02 1.89 1naqE1 GLN 58 HG2 -0.18 -0.02 -0.19 -0.04 2.40 1.96 1naqE1 GLN 58 HG3 -0.11 0.03 -0.07 -0.04 2.39 2.20 1naqE1 GLN 58 HE21 -0.07 -0.01 -0.06 -0.04 6.97 6.79 1naqE1 GLN 58 HE22 -0.13 -0.00 -0.09 -0.04 7.69 7.42 1naqE1 GLU 59 H -0.08 0.57 0.28 -0.55 8.60 8.83 1naqE1 GLU 59 HA -0.19 0.15 0.93 -0.75 4.29 4.43 1naqE1 GLU 59 HB2 0.07 -0.01 -0.07 -0.04 2.09 2.03 1naqE1 GLU 59 HB3 0.00 0.08 0.07 -0.04 1.99 2.10 1naqE1 GLU 59 HG2 -0.11 -0.12 -0.53 -0.04 2.34 1.53 1naqE1 GLU 59 HG3 0.01 -0.01 -0.10 -0.04 2.34 2.20 1naqE1 TYR 60 H -0.14 0.10 0.19 -0.55 8.29 7.89 1naqE1 TYR 60 HA 0.01 0.26 0.77 -0.75 4.56 4.84 1naqE1 TYR 60 HB2 0.00 -0.03 0.21 -0.04 3.06 3.20 1naqE1 TYR 60 HB3 0.00 -0.01 0.12 -0.04 2.98 3.05 1naqE1 TYR 60 HD2 -0.00 0.11 0.06 -0.04 7.15 7.27 1naqE1 TYR 60 HE2 -0.00 0.02 -0.00 -0.04 6.85 6.82 1naqE1 GLU 61 H 0.16 0.64 0.24 -0.55 8.60 9.09 1naqE1 GLU 61 HA 0.07 0.22 0.61 -0.75 4.29 4.44 1naqE1 GLU 61 HB2 0.06 -0.09 -0.28 -0.04 2.09 1.74 1naqE1 GLU 61 HB3 0.05 0.03 -0.08 -0.04 1.99 1.94 1naqE1 GLU 61 HG2 0.08 0.02 -0.56 -0.04 2.34 1.83 1naqE1 GLU 61 HG3 0.06 -0.04 -0.21 -0.04 2.34 2.11 1naqE1 VAL 62 H 0.04 0.81 0.21 -0.55 8.24 8.74 1naqE1 VAL 62 HA 0.03 0.19 0.83 -0.75 4.13 4.43 1naqE1 VAL 62 HB 0.02 -0.02 -0.02 -0.04 2.12 2.05 1naqE1 VAL 62 HG13 0.01 0.00 -0.36 -0.04 0.97 0.58 1naqE1 VAL 62 HG23 0.01 -0.03 -0.35 -0.04 0.95 0.54 1naqE1 GLN 63 H 0.03 0.46 0.15 -0.55 8.47 8.56 1naqE1 GLN 63 HA 0.02 0.16 0.86 -0.75 4.36 4.65 1naqE1 GLN 63 HB2 0.03 -0.02 0.09 -0.04 2.15 2.21 1naqE1 GLN 63 HB3 0.02 -0.01 0.20 -0.04 2.02 2.18 1naqE1 GLN 63 HG2 0.02 -0.04 -0.03 -0.04 2.40 2.31 1naqE1 GLN 63 HG3 0.02 0.03 -0.27 -0.04 2.39 2.13 1naqE1 GLN 63 HE21 0.02 0.00 -0.03 -0.04 6.97 6.92 1naqE1 GLN 63 HE22 0.02 -0.04 -0.01 -0.04 7.69 7.62 1naqE1 MET 64 H 0.02 0.83 0.42 -0.55 8.47 9.20 1naqE1 MET 64 HA 0.02 0.20 0.90 -0.75 4.52 4.89 1naqE1 MET 64 HB2 0.02 -0.08 0.01 -0.04 2.15 2.07 1naqE1 MET 64 HB3 0.02 0.00 -0.04 -0.04 2.03 1.97 1naqE1 MET 64 HG2 0.02 -0.03 -0.19 -0.04 2.63 2.39 1naqE1 MET 64 HG3 0.02 0.01 -0.26 -0.04 2.56 2.29 1naqE1 MET 64 HE3 0.01 0.03 -0.12 -0.04 2.10 1.98 1naqE1 ILE 65 H 0.03 0.71 0.33 -0.55 8.25 8.76 1naqE1 ILE 65 HA 0.03 0.26 0.80 -0.75 4.18 4.52 1naqE1 ILE 65 HB 0.03 -0.06 0.16 -0.04 1.89 1.97 1naqE1 ILE 65 HG12 0.02 0.01 -0.04 -0.04 1.49 1.45 1naqE1 ILE 65 HG13 0.02 -0.01 -0.56 -0.04 1.21 0.62 1naqE1 ILE 65 HG23 0.03 -0.01 -0.16 -0.04 0.93 0.75 1naqE1 ILE 65 HD13 0.02 -0.01 -0.10 -0.04 0.88 0.74 1naqE1 LEU 66 H 0.03 0.72 0.28 -0.55 8.37 8.86 1naqE1 LEU 66 HA 0.05 0.17 0.77 -0.75 4.35 4.59 1naqE1 LEU 66 HB2 0.03 -0.02 0.13 -0.04 1.64 1.74 1naqE1 LEU 66 HB3 0.03 0.04 -0.03 -0.04 1.64 1.64 1naqE1 LEU 66 HG 0.03 -0.04 -0.17 -0.04 1.64 1.41 1naqE1 LEU 66 HD13 0.02 0.01 -0.16 -0.04 0.93 0.76 1naqE1 LEU 66 HD23 0.03 0.00 -0.12 -0.04 0.89 0.75 1naqE1 LYS 67 H 0.07 0.63 0.39 -0.55 8.42 8.97 1naqE1 LYS 67 HA 0.07 0.29 1.11 -0.75 4.32 5.03 1naqE1 LYS 67 HB2 0.19 -0.06 0.16 -0.04 1.87 2.13 1naqE1 LYS 67 HB3 0.19 0.02 0.05 -0.04 1.79 2.01 1naqE1 LYS 67 HG2 0.11 0.01 -0.06 -0.04 1.46 1.48 1naqE1 LYS 67 HG3 0.09 -0.04 -0.48 -0.04 1.46 0.98 1naqE1 LYS 67 HD2 0.19 -0.03 -0.06 -0.04 1.69 1.76 1naqE1 LYS 67 HD3 0.07 -0.01 -0.10 -0.04 1.68 1.60 1naqE1 LYS 67 HE2 0.08 0.16 -0.17 -0.04 2.99 3.02 1naqE1 LYS 67 HE3 0.14 -0.03 -0.14 -0.04 2.99 2.92 1naqE1 THR 68 H 0.05 0.51 0.32 -0.55 8.28 8.61 1naqE1 THR 68 HA -0.02 0.10 0.68 -0.75 4.39 4.40 1naqE1 THR 68 HB 0.01 -0.04 -0.25 -0.04 4.32 4.00 1naqE1 THR 68 HG23 0.04 0.05 -0.20 -0.04 1.22 1.06 1naqE1 THR 69 H 0.07 0.19 0.07 -0.55 8.28 8.07 1naqE1 THR 69 HA 0.02 0.27 1.01 -0.75 4.39 4.93 1naqE1 THR 69 HB 0.01 0.02 0.05 -0.04 4.32 4.37 1naqE1 THR 69 HG23 0.00 0.04 -0.17 -0.04 1.22 1.06 1naqE1 VAL 70 H 0.00 0.64 0.16 -0.55 8.24 8.49 1naqE1 VAL 70 HA 0.00 0.06 0.40 -0.75 4.13 3.84 1naqE1 VAL 70 HB -0.01 0.01 0.06 -0.04 2.12 2.13 1naqE1 VAL 70 HG13 0.00 0.06 -0.09 -0.04 0.97 0.90 1naqE1 VAL 70 HG23 -0.02 0.02 0.01 -0.04 0.95 0.92 1naqE1 SER 71 H -0.06 0.11 -0.22 -0.55 8.46 7.73 1naqE1 SER 71 HA -0.12 0.10 0.39 -0.75 4.49 4.09 1naqE1 SER 71 HB2 -0.31 0.04 0.01 -0.04 3.95 3.66 1naqE1 SER 71 HB3 -0.30 0.06 0.07 -0.04 3.93 3.72 1naqE1 HIS 72 H -0.01 0.28 -0.42 -0.55 8.41 7.72 1naqE1 HIS 72 HA -0.02 0.18 0.89 -0.75 4.63 4.94 1naqE1 HIS 72 HB2 -0.03 -0.03 0.04 -0.04 3.26 3.21 1naqE1 HIS 72 HB3 -0.02 0.04 0.18 -0.04 3.20 3.36 1naqE1 HIS 72 HD2 -0.03 -0.03 0.03 -0.04 6.97 6.91 1naqE1 HIS 72 HE1 -0.05 0.12 -0.00 -0.04 7.75 7.77 1naqE1 GLN 73 H 0.01 0.32 -0.22 -0.55 8.47 8.03 1naqE1 GLN 73 HA 0.04 0.05 0.24 -0.75 4.36 3.93 1naqE1 GLN 73 HB2 0.01 0.03 0.07 -0.04 2.15 2.23 1naqE1 GLN 73 HB3 0.00 0.07 0.14 -0.04 2.02 2.19 1naqE1 GLN 73 HG2 0.01 -0.01 -0.27 -0.04 2.40 2.09 1naqE1 GLN 73 HG3 0.02 -0.03 -0.07 -0.04 2.39 2.26 1naqE1 GLN 73 HE21 0.01 0.01 -0.06 -0.04 6.97 6.89 1naqE1 GLN 73 HE22 0.01 -0.01 -0.08 -0.04 7.69 7.57 1naqE1 GLN 74 H 0.00 0.18 -0.17 -0.55 8.47 7.93 1naqE1 GLN 74 HA 0.01 0.08 0.42 -0.75 4.36 4.11 1naqE1 GLN 74 HB2 -0.00 0.02 0.06 -0.04 2.15 2.19 1naqE1 GLN 74 HB3 -0.01 0.04 0.07 -0.04 2.02 2.08 1naqE1 GLN 74 HG2 0.00 0.03 -0.31 -0.04 2.40 2.08 1naqE1 GLN 74 HG3 0.00 -0.03 -0.02 -0.04 2.39 2.30 1naqE1 GLN 74 HE21 -0.00 0.01 -0.02 -0.04 6.97 6.91 1naqE1 GLN 74 HE22 -0.00 -0.00 -0.05 -0.04 7.69 7.60 1naqE1 ALA 75 H 0.02 0.15 -0.16 -0.55 8.40 7.87 1naqE1 ALA 75 HA 0.02 0.03 0.46 -0.75 4.34 4.10 1naqE1 ALA 75 HB3 0.05 0.05 0.08 -0.04 1.41 1.55 1naqE1 LEU 76 H 0.05 0.59 -0.17 -0.55 8.37 8.29 1naqE1 LEU 76 HA 0.03 -0.00 0.43 -0.75 4.35 4.05 1naqE1 LEU 76 HB2 0.04 0.25 0.06 -0.04 1.64 1.94 1naqE1 LEU 76 HB3 0.03 0.10 0.08 -0.04 1.64 1.82 1naqE1 LEU 76 HG 0.03 -0.04 -0.40 -0.04 1.64 1.18 1naqE1 LEU 76 HD13 0.02 -0.03 -0.14 -0.04 0.93 0.74 1naqE1 LEU 76 HD23 0.02 0.01 -0.18 -0.04 0.89 0.70 1naqE1 LEU 77 H 0.02 0.59 -0.05 -0.55 8.37 8.39 1naqE1 LEU 77 HA 0.02 -0.02 0.41 -0.75 4.35 4.00 1naqE1 LEU 77 HB2 0.01 0.11 0.21 -0.04 1.64 1.93 1naqE1 LEU 77 HB3 0.01 -0.02 0.01 -0.04 1.64 1.59 1naqE1 LEU 77 HG 0.01 -0.03 -0.03 -0.04 1.64 1.55 1naqE1 LEU 77 HD13 0.02 0.08 -0.05 -0.04 0.93 0.94 1naqE1 LEU 77 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.74 1naqE1 GLU 78 H 0.02 0.60 -0.18 -0.55 8.60 8.49 1naqE1 GLU 78 HA 0.01 0.00 0.32 -0.75 4.29 3.86 1naqE1 GLU 78 HB2 0.01 0.10 0.16 -0.04 2.09 2.32 1naqE1 GLU 78 HB3 -0.00 -0.04 0.01 -0.04 1.99 1.92 1naqE1 GLU 78 HG2 0.00 -0.04 0.01 -0.04 2.34 2.28 1naqE1 GLU 78 HG3 0.01 0.05 0.04 -0.04 2.34 2.39 1naqE1 CYS 79 H 0.02 0.59 -0.11 -0.55 8.50 8.45 1naqE1 CYS 79 HA -0.01 0.03 0.59 -0.75 4.58 4.43 1naqE1 CYS 79 HB2 0.03 0.05 0.11 -0.04 2.97 3.11 1naqE1 CYS 79 HB3 0.06 0.09 0.14 -0.04 2.97 3.21 1naqE1 LEU 80 H 0.06 0.61 -0.10 -0.55 8.37 8.40 1naqE1 LEU 80 HA 0.14 -0.01 0.38 -0.75 4.35 4.11 1naqE1 LEU 80 HB2 0.05 0.11 0.09 -0.04 1.64 1.85 1naqE1 LEU 80 HB3 0.06 -0.09 -0.03 -0.04 1.64 1.54 1naqE1 LEU 80 HG 0.06 0.13 -0.01 -0.04 1.64 1.77 1naqE1 LEU 80 HD13 0.03 -0.03 -0.18 -0.04 0.93 0.71 1naqE1 LEU 80 HD23 0.05 -0.03 -0.09 -0.04 0.89 0.78 1naqE1 LYS 81 H 0.04 0.52 -0.21 -0.55 8.42 8.21 1naqE1 LYS 81 HA 0.05 -0.05 0.38 -0.75 4.32 3.94 1naqE1 LYS 81 HB2 0.01 0.01 0.08 -0.04 1.87 1.94 1naqE1 LYS 81 HB3 0.02 0.06 0.17 -0.04 1.79 1.99 1naqE1 LYS 81 HG2 0.02 -0.00 -0.18 -0.04 1.46 1.26 1naqE1 LYS 81 HG3 0.01 0.04 -0.03 -0.04 1.46 1.43 1naqE1 LYS 81 HD2 0.00 -0.05 -0.01 -0.04 1.69 1.60 1naqE1 LYS 81 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 1naqE1 LYS 81 HE2 0.01 -0.09 0.02 -0.04 2.99 2.89 1naqE1 LYS 81 HE3 0.02 0.03 0.06 -0.04 2.99 3.06 1naqE1 SER 82 H 0.00 0.61 0.02 -0.55 8.46 8.54 1naqE1 SER 82 HA -0.01 0.00 0.45 -0.75 4.49 4.18 1naqE1 SER 82 HB2 -0.12 0.10 0.18 -0.04 3.95 4.07 1naqE1 SER 82 HB3 -0.15 -0.07 -0.02 -0.04 3.93 3.65 1naqE1 HIS 83 H 0.07 0.36 -0.36 -0.55 8.41 7.93 1naqE1 HIS 83 HA 0.00 0.04 0.54 -0.75 4.63 4.46 1naqE1 HIS 83 HB2 0.03 0.12 0.10 -0.04 3.26 3.47 1naqE1 HIS 83 HB3 0.01 -0.11 -0.05 -0.04 3.20 3.00 1naqE1 HIS 83 HD2 -0.01 -0.02 0.01 -0.04 6.97 6.91 1naqE1 HIS 83 HE1 0.00 -0.04 -0.06 -0.04 7.75 7.61 1naqE1 HIS 84 H 0.19 0.34 -0.21 -0.55 8.41 8.19 1naqE1 HIS 84 HA 0.05 0.01 0.31 -0.75 4.63 4.24 1naqE1 HIS 84 HB2 0.05 0.19 0.17 -0.04 3.26 3.63 1naqE1 HIS 84 HB3 0.05 -0.04 0.14 -0.04 3.20 3.31 1naqE1 HIS 84 HD2 0.04 0.03 0.04 -0.04 6.97 7.04 1naqE1 HIS 84 HE1 0.17 0.05 -0.09 -0.04 7.75 7.85 1naqE1 PRO 85 HA -0.23 0.16 0.36 -0.51 4.44 4.23 1naqE1 PRO 85 HB2 -0.37 -0.01 0.03 -0.04 2.28 1.89 1naqE1 PRO 85 HB3 -0.35 0.02 0.13 -0.04 2.02 1.78 1naqE1 PRO 85 HG2 -0.22 -0.02 0.10 -0.04 2.03 1.84 1naqE1 PRO 85 HG3 -0.19 0.09 0.12 -0.04 2.03 2.01 1naqE1 PRO 85 HD2 -1.34 0.05 0.18 -0.04 3.68 2.53 1naqE1 PRO 85 HD3 -0.37 0.15 0.22 -0.04 3.65 3.60 1naqE1 TYR 86 H 0.29 -0.05 -0.46 -0.55 8.29 7.53 1naqE1 TYR 86 HA 0.08 0.21 0.71 -0.75 4.56 4.80 1naqE1 TYR 86 HB2 0.22 -0.04 -0.03 -0.04 3.06 3.16 1naqE1 TYR 86 HB3 0.11 0.03 0.12 -0.04 2.98 3.19 1naqE1 TYR 86 HD2 0.05 -0.01 -0.05 -0.04 7.15 7.10 1naqE1 TYR 86 HE2 -0.01 -0.02 -0.04 -0.04 6.85 6.75 1naqE1 GLN 87 H 0.21 0.54 -0.27 -0.55 8.47 8.41 1naqE1 GLN 87 HA 0.14 0.29 0.35 -0.75 4.36 4.39 1naqE1 GLN 87 HB2 0.07 0.01 -0.11 -0.04 2.15 2.08 1naqE1 GLN 87 HB3 0.05 -0.08 0.13 -0.04 2.02 2.07 1naqE1 GLN 87 HG2 0.05 0.27 0.04 -0.04 2.40 2.72 1naqE1 GLN 87 HG3 0.04 0.00 -0.12 -0.04 2.39 2.28 1naqE1 GLN 87 HE21 0.01 -0.07 -0.03 -0.04 6.97 6.84 1naqE1 GLN 87 HE22 0.03 -0.01 -0.09 -0.04 7.69 7.58 1naqE1 THR 88 H 0.13 -0.09 -0.55 -0.55 8.28 7.22 1naqE1 THR 88 HA -0.09 0.19 0.56 -0.75 4.39 4.29 1naqE1 THR 88 HB -0.01 0.04 0.13 -0.04 4.32 4.44 1naqE1 THR 88 HG23 0.10 0.01 -0.22 -0.04 1.22 1.07 1naqE1 PRO 89 HA -0.51 0.03 0.48 -0.51 4.44 3.93 1naqE1 PRO 89 HB2 -0.04 -0.01 -0.09 -0.04 2.28 2.10 1naqE1 PRO 89 HB3 -0.05 0.10 -0.02 -0.04 2.02 2.01 1naqE1 PRO 89 HG2 -0.07 0.01 0.05 -0.04 2.03 1.97 1naqE1 PRO 89 HG3 -0.03 0.05 -0.09 -0.04 2.03 1.93 1naqE1 PRO 89 HD2 -0.09 0.25 -0.09 -0.04 3.68 3.71 1naqE1 PRO 89 HD3 -0.10 0.12 -0.12 -0.04 3.65 3.50 1naqE1 GLU 90 H -0.07 0.11 0.14 -0.55 8.60 8.24 1naqE1 GLU 90 HA -0.05 0.16 0.64 -0.75 4.29 4.28 1naqE1 GLU 90 HB2 -0.05 0.03 0.11 -0.04 2.09 2.14 1naqE1 GLU 90 HB3 -0.02 -0.11 0.20 -0.04 1.99 2.03 1naqE1 GLU 90 HG2 -0.01 0.00 -0.14 -0.04 2.34 2.15 1naqE1 GLU 90 HG3 -0.03 0.05 -0.04 -0.04 2.34 2.27 1naqE1 LEU 91 H -0.03 0.40 0.03 -0.55 8.37 8.21 1naqE1 LEU 91 HA -0.00 0.42 0.75 -0.75 4.35 4.76 1naqE1 LEU 91 HB2 -0.01 -0.12 -0.23 -0.04 1.64 1.23 1naqE1 LEU 91 HB3 -0.01 0.04 0.05 -0.04 1.64 1.68 1naqE1 LEU 91 HG 0.01 0.11 -0.08 -0.04 1.64 1.64 1naqE1 LEU 91 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 1naqE1 LEU 91 HD23 0.01 -0.01 -0.31 -0.04 0.89 0.53 1naqE1 LEU 92 H 0.01 0.54 0.32 -0.55 8.37 8.70 1naqE1 LEU 92 HA 0.00 0.16 0.93 -0.75 4.35 4.69 1naqE1 LEU 92 HB2 0.01 -0.05 0.05 -0.04 1.64 1.60 1naqE1 LEU 92 HB3 0.01 0.04 -0.02 -0.04 1.64 1.62 1naqE1 LEU 92 HG 0.00 -0.06 -0.58 -0.04 1.64 0.96 1naqE1 LEU 92 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.80 1naqE1 LEU 92 HD23 0.00 0.04 -0.04 -0.04 0.89 0.86 1naqE1 VAL 93 H 0.01 0.18 0.16 -0.55 8.24 8.04 1naqE1 VAL 93 HA 0.02 0.24 1.02 -0.75 4.13 4.65 1naqE1 VAL 93 HB 0.01 -0.02 0.10 -0.04 2.12 2.17 1naqE1 VAL 93 HG13 0.02 -0.00 -0.16 -0.04 0.97 0.79 1naqE1 VAL 93 HG23 0.01 -0.00 -0.10 -0.04 0.95 0.81 1naqE1 LEU 94 H 0.02 0.76 0.37 -0.55 8.37 8.98 1naqE1 LEU 94 HA 0.02 0.20 0.95 -0.75 4.35 4.76 1naqE1 LEU 94 HB2 0.02 -0.08 0.07 -0.04 1.64 1.61 1naqE1 LEU 94 HB3 0.02 0.07 0.02 -0.04 1.64 1.71 1naqE1 LEU 94 HG 0.02 -0.01 -0.18 -0.04 1.64 1.43 1naqE1 LEU 94 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.84 1naqE1 LEU 94 HD23 0.02 0.03 -0.09 -0.04 0.89 0.81 1naqE1 PRO 95 HA 0.02 0.05 0.46 -0.51 4.44 4.47 1naqE1 PRO 95 HB2 0.02 0.05 -0.08 -0.04 2.28 2.22 1naqE1 PRO 95 HB3 0.02 0.03 0.06 -0.04 2.02 2.09 1naqE1 PRO 95 HG2 0.02 0.00 0.04 -0.04 2.03 2.05 1naqE1 PRO 95 HG3 0.02 0.05 0.06 -0.04 2.03 2.11 1naqE1 PRO 95 HD2 0.02 0.07 0.22 -0.04 3.68 3.95 1naqE1 PRO 95 HD3 0.01 0.20 0.21 -0.04 3.65 4.04 1naqE1 VAL 96 H 0.03 0.27 0.23 -0.55 8.24 8.22 1naqE1 VAL 96 HA 0.04 0.13 0.76 -0.75 4.13 4.30 1naqE1 VAL 96 HB 0.03 0.18 0.06 -0.04 2.12 2.35 1naqE1 VAL 96 HG13 0.04 -0.04 -0.23 -0.04 0.97 0.70 1naqE1 VAL 96 HG23 0.04 0.01 -0.17 -0.04 0.95 0.80 1naqE1 THR 97 H 0.05 0.19 0.10 -0.55 8.28 8.07 1naqE1 THR 97 HA 0.05 0.22 0.86 -0.75 4.39 4.76 1naqE1 THR 97 HB 0.05 0.01 0.14 -0.04 4.32 4.48 1naqE1 THR 97 HG23 0.03 0.01 -0.07 -0.04 1.22 1.15 1naqE1 HIS 98 H 0.09 0.10 -0.16 -0.55 8.41 7.90 1naqE1 HIS 98 HA 0.03 0.08 0.30 -0.75 4.63 4.29 1naqE1 HIS 98 HB2 0.02 0.21 0.04 -0.04 3.26 3.50 1naqE1 HIS 98 HB3 0.02 -0.06 -0.04 -0.04 3.20 3.07 1naqE1 HIS 98 HD2 0.03 -0.09 -0.43 -0.04 6.97 6.44 1naqE1 HIS 98 HE1 0.03 -0.04 0.01 -0.04 7.75 7.71 1naqE1 GLY 99 H -0.41 0.24 0.08 -0.55 8.43 7.79 1naqE1 GLY 99 HA2 -0.01 0.15 0.75 -0.51 4.01 4.38 1naqE1 GLY 99 HA3 -0.03 0.05 0.30 -0.51 4.01 3.82 1naqE1 ASP 100 H 0.06 0.14 0.09 -0.55 8.40 8.15 1naqE1 ASP 100 HA 0.14 0.12 0.54 -0.75 4.63 4.68 1naqE1 ASP 100 HB2 0.09 0.12 0.13 -0.04 2.71 3.00 1naqE1 ASP 100 HB3 0.11 -0.01 0.15 -0.04 2.70 2.91 1naqE1 THR 101 H 0.08 0.17 0.20 -0.55 8.28 8.18 1naqE1 THR 101 HA 0.01 0.15 0.09 -0.75 4.39 3.88 1naqE1 THR 101 HB 0.05 -0.04 0.11 -0.04 4.32 4.40 1naqE1 THR 101 HG23 0.03 0.02 -0.03 -0.04 1.22 1.20 1naqE1 ASP 102 H 0.07 0.07 -0.05 -0.55 8.40 7.94 1naqE1 ASP 102 HA 0.06 0.15 0.65 -0.75 4.63 4.73 1naqE1 ASP 102 HB2 0.07 -0.04 0.06 -0.04 2.71 2.76 1naqE1 ASP 102 HB3 0.06 0.08 0.02 -0.04 2.70 2.81 1naqE1 TYR 103 H 0.19 0.06 -0.25 -0.55 8.29 7.74 1naqE1 TYR 103 HA 0.10 0.10 0.49 -0.75 4.56 4.51 1naqE1 TYR 103 HB2 0.02 -0.01 0.07 -0.04 3.06 3.10 1naqE1 TYR 103 HB3 0.04 0.03 0.10 -0.04 2.98 3.11 1naqE1 TYR 103 HD2 0.00 -0.01 -0.04 -0.04 7.15 7.06 1naqE1 TYR 103 HE2 0.06 0.03 -0.06 -0.04 6.85 6.83 1naqE1 LEU 104 H 0.10 0.48 -0.22 -0.55 8.37 8.19 1naqE1 LEU 104 HA -0.09 0.01 0.25 -0.75 4.35 3.77 1naqE1 LEU 104 HB2 0.02 -0.01 -0.03 -0.04 1.64 1.58 1naqE1 LEU 104 HB3 0.01 0.16 0.05 -0.04 1.64 1.81 1naqE1 LEU 104 HG -0.02 0.01 -0.11 -0.04 1.64 1.48 1naqE1 LEU 104 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 1naqE1 LEU 104 HD23 -0.02 -0.00 -0.11 -0.04 0.89 0.71 1naqE1 SER 105 H 0.03 0.32 -0.26 -0.55 8.46 8.01 1naqE1 SER 105 HA -0.00 0.04 0.46 -0.75 4.49 4.23 1naqE1 SER 105 HB2 0.06 0.10 0.19 -0.04 3.95 4.25 1naqE1 SER 105 HB3 0.04 0.01 0.03 -0.04 3.93 3.97 1naqE1 TRP 106 H 0.17 0.39 -0.10 -0.55 7.97 7.88 1naqE1 TRP 106 HA -0.07 0.04 0.55 -0.75 4.62 4.38 1naqE1 TRP 106 HB2 -0.06 -0.04 0.11 -0.04 3.23 3.20 1naqE1 TRP 106 HB3 -0.19 0.08 0.15 -0.04 3.23 3.23 1naqE1 TRP 106 HD1 -0.03 -0.01 0.01 -0.04 7.22 7.15 1naqE1 TRP 106 HE1 -0.01 -0.00 -0.01 -0.04 10.20 10.13 1naqE1 TRP 106 HE3 -0.55 0.05 -0.12 -0.04 7.59 6.93 1naqE1 TRP 106 HZ2 0.00 0.01 0.01 -0.04 7.44 7.42 1naqE1 TRP 106 HZ3 0.06 -0.08 -0.13 -0.04 7.13 6.94 1naqE1 TRP 106 HH2 0.05 0.03 -0.07 -0.04 7.19 7.16 1naqE1 LEU 107 H -0.10 0.51 -0.20 -0.55 8.37 8.04 1naqE1 LEU 107 HA -0.60 -0.03 0.32 -0.75 4.35 3.28 1naqE1 LEU 107 HB2 -0.36 0.03 0.01 -0.04 1.64 1.27 1naqE1 LEU 107 HB3 -0.15 0.08 0.06 -0.04 1.64 1.59 1naqE1 LEU 107 HG -0.15 -0.01 -0.16 -0.04 1.64 1.28 1naqE1 LEU 107 HD13 -0.06 -0.03 -0.12 -0.04 0.93 0.68 1naqE1 LEU 107 HD23 0.02 -0.01 -0.13 -0.04 0.89 0.72 1naqE1 ASN 108 H -0.12 0.60 -0.09 -0.55 8.53 8.37 1naqE1 ASN 108 HA -0.10 -0.03 0.34 -0.75 4.76 4.21 1naqE1 ASN 108 HB2 -0.05 0.03 0.17 -0.04 2.88 2.99 1naqE1 ASN 108 HB3 -0.05 0.02 -0.05 -0.04 2.79 2.67 1naqE1 ASN 108 HD21 -0.03 0.21 0.07 -0.04 7.03 7.23 1naqE1 ASN 108 HD22 -0.05 0.43 0.10 -0.04 7.74 8.18 1naqE1 ALA 109 H -0.14 0.48 -0.06 -0.55 8.40 8.14 1naqE1 ALA 109 HA -0.09 -0.00 0.53 -0.75 4.34 4.03 1naqE1 ALA 109 HB3 -0.07 -0.07 0.11 -0.04 1.41 1.35 1naqE1 SER 110 H -0.50 0.46 -0.18 -0.55 8.46 7.70 1naqE1 SER 110 HA -0.27 -0.03 0.66 -0.75 4.49 4.09 1naqE1 SER 110 HB2 -0.55 0.04 0.05 -0.04 3.95 3.45 1naqE1 SER 110 HB3 -0.43 -0.09 0.18 -0.04 3.93 3.55 1naqE1 LEU 111 H -0.21 0.00 0.03 -0.55 8.37 7.65 1naqE1 LEU 111 HA -0.30 0.10 0.20 -0.75 4.35 3.60 1naqE1 LEU 111 HB2 -0.21 0.63 -0.52 -0.04 1.64 1.51 1naqE1 LEU 111 HB3 -0.24 -0.12 0.06 -0.04 1.64 1.30 1naqE1 LEU 111 HG -0.53 0.08 -0.23 -0.04 1.64 0.92 1naqE1 LEU 111 HD13 -0.26 -0.06 -0.49 -0.04 0.93 0.08 1naqE1 LEU 111 HD23 -0.09 -0.02 -0.18 -0.04 0.89 0.55