============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 39 1.000 16.508 2.893 33.718 -99.200 -91.000 HIS 41 0.900 12.046 -6.154 31.411 -99.200 -91.000 TYR 42 0.840 13.747 -5.600 23.816 -99.200 -91.000 TRP 45 1.040 6.505 -12.033 18.921 -99.200 -91.000 TRP6 45 1.020 5.710 -10.597 20.614 -99.200 -91.000 PHE 52 1.000 12.957 -9.122 16.505 -99.200 -91.000 PHE 58 1.000 17.661 -1.501 25.241 -99.200 -91.000 PHE 60 1.000 15.715 3.516 24.616 -99.200 -91.000 TRP 71 1.040 12.202 -0.014 19.780 -99.200 -91.000 TRP6 71 1.020 12.837 -0.743 21.960 -99.200 -91.000 HIS 85 0.900 1.243 -5.853 21.716 -99.200 -91.000 TYR 92 0.840 9.037 5.015 9.909 -99.200 -91.000 TYR 94 0.840 17.287 -4.301 13.301 -99.200 -91.000 PHE 111 1.000 10.851 -4.207 18.237 -99.200 -91.000 PHE 116 1.000 8.771 -2.527 33.737 -99.200 -91.000 PHE 118 1.000 10.354 9.981 32.404 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n1aA1 ALA 16 HA -0.04 -0.14 0.22 -0.75 4.34 3.62 1n1aA1 ALA 16 HB3 -0.06 -0.01 0.02 -0.04 1.41 1.31 1n1aA1 PRO 17 HA -0.04 -0.02 0.37 -0.51 4.44 4.24 1n1aA1 PRO 17 HB2 -0.03 0.00 0.03 -0.04 2.28 2.25 1n1aA1 PRO 17 HB3 -0.03 -0.01 0.08 -0.04 2.02 2.02 1n1aA1 PRO 17 HG2 -0.04 0.06 0.05 -0.04 2.03 2.06 1n1aA1 PRO 17 HG3 -0.05 0.00 -0.10 -0.04 2.03 1.84 1n1aA1 PRO 17 HD2 -0.06 0.02 0.40 -0.04 3.68 4.00 1n1aA1 PRO 17 HD3 -0.10 0.30 -0.32 -0.04 3.65 3.49 1n1aA1 LEU 18 H -0.02 0.08 0.10 -0.55 8.37 7.97 1n1aA1 LEU 18 HA -0.02 0.14 0.20 -0.75 4.35 3.92 1n1aA1 LEU 18 HB2 -0.02 -0.03 0.08 -0.04 1.64 1.63 1n1aA1 LEU 18 HB3 -0.01 0.01 0.01 -0.04 1.64 1.60 1n1aA1 LEU 18 HG -0.02 0.02 0.09 -0.04 1.64 1.68 1n1aA1 LEU 18 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.91 1n1aA1 LEU 18 HD23 -0.01 0.01 0.02 -0.04 0.89 0.86 1n1aA1 PRO 19 HA -0.01 0.04 0.54 -0.51 4.44 4.50 1n1aA1 PRO 19 HB2 -0.02 0.05 0.04 -0.04 2.28 2.32 1n1aA1 PRO 19 HB3 -0.01 -0.02 0.11 -0.04 2.02 2.05 1n1aA1 PRO 19 HG2 -0.01 0.01 0.02 -0.04 2.03 2.01 1n1aA1 PRO 19 HG3 -0.01 -0.01 -0.00 -0.04 2.03 1.97 1n1aA1 PRO 19 HD2 -0.02 0.18 -0.21 -0.04 3.68 3.58 1n1aA1 PRO 19 HD3 -0.02 -0.03 -0.10 -0.04 3.65 3.47 1n1aA1 MET 20 H -0.02 0.56 -0.15 -0.55 8.47 8.31 1n1aA1 MET 20 HA -0.02 -0.01 0.58 -0.75 4.52 4.32 1n1aA1 MET 20 HB2 -0.03 0.06 -0.03 -0.04 2.15 2.11 1n1aA1 MET 20 HB3 -0.03 -0.10 -0.07 -0.04 2.03 1.79 1n1aA1 MET 20 HG2 -0.03 -0.17 0.00 -0.04 2.63 2.40 1n1aA1 MET 20 HG3 -0.04 0.14 0.16 -0.04 2.56 2.79 1n1aA1 MET 20 HE3 -0.02 -0.03 0.04 -0.04 2.10 2.04 1n1aA1 GLU 21 H -0.01 0.14 0.20 -0.55 8.60 8.38 1n1aA1 GLU 21 HA -0.01 0.16 0.82 -0.75 4.29 4.51 1n1aA1 GLU 21 HB2 -0.01 0.06 -0.03 -0.04 2.09 2.08 1n1aA1 GLU 21 HB3 -0.01 -0.04 0.06 -0.04 1.99 1.96 1n1aA1 GLU 21 HG2 -0.00 0.14 -0.21 -0.04 2.34 2.23 1n1aA1 GLU 21 HG3 -0.00 -0.06 0.04 -0.04 2.34 2.28 1n1aA1 GLY 22 H 0.00 0.11 0.04 -0.55 8.43 8.04 1n1aA1 GLY 22 HA2 0.01 0.20 0.14 -0.51 4.01 3.85 1n1aA1 GLY 22 HA3 0.01 -0.06 0.18 -0.51 4.01 3.62 1n1aA1 VAL 23 H -0.00 0.82 0.48 -0.55 8.24 8.98 1n1aA1 VAL 23 HA -0.01 0.09 0.76 -0.75 4.13 4.23 1n1aA1 VAL 23 HB -0.01 -0.01 0.18 -0.04 2.12 2.24 1n1aA1 VAL 23 HG13 -0.01 -0.00 -0.13 -0.04 0.97 0.78 1n1aA1 VAL 23 HG23 -0.01 0.05 0.09 -0.04 0.95 1.03 1n1aA1 ASP 24 H -0.01 0.18 0.13 -0.55 8.40 8.15 1n1aA1 ASP 24 HA -0.03 0.10 0.61 -0.75 4.63 4.55 1n1aA1 ASP 24 HB2 -0.02 0.06 0.08 -0.04 2.71 2.79 1n1aA1 ASP 24 HB3 -0.01 0.09 0.19 -0.04 2.70 2.93 1n1aA1 ILE 25 H -0.05 0.60 0.38 -0.55 8.25 8.62 1n1aA1 ILE 25 HA -0.02 0.27 0.90 -0.75 4.18 4.58 1n1aA1 ILE 25 HB -0.02 0.03 0.04 -0.04 1.89 1.90 1n1aA1 ILE 25 HG12 -0.04 0.12 0.04 -0.04 1.49 1.57 1n1aA1 ILE 25 HG13 -0.05 -0.09 -0.21 -0.04 1.21 0.82 1n1aA1 ILE 25 HG23 -0.02 0.04 -0.15 -0.04 0.93 0.76 1n1aA1 ILE 25 HD13 -0.03 0.01 -0.16 -0.04 0.88 0.66 1n1aA1 SER 26 H -0.10 -0.02 -0.02 -0.55 8.46 7.78 1n1aA1 SER 26 HA -0.08 0.16 0.38 -0.75 4.49 4.20 1n1aA1 SER 26 HB2 -0.06 0.05 0.04 -0.04 3.95 3.94 1n1aA1 SER 26 HB3 -0.35 -0.04 0.07 -0.04 3.93 3.57 1n1aA1 PRO 27 HA 0.02 0.21 0.51 -0.51 4.44 4.67 1n1aA1 PRO 27 HB2 0.05 0.02 -0.02 -0.04 2.28 2.29 1n1aA1 PRO 27 HB3 0.03 0.08 0.12 -0.04 2.02 2.21 1n1aA1 PRO 27 HG2 0.11 -0.04 0.09 -0.04 2.03 2.14 1n1aA1 PRO 27 HG3 0.06 0.08 0.07 -0.04 2.03 2.20 1n1aA1 PRO 27 HD2 0.09 -0.04 0.21 -0.04 3.68 3.90 1n1aA1 PRO 27 HD3 0.03 0.33 0.16 -0.04 3.65 4.13 1n1aA1 LYS 28 H 0.10 -0.02 -0.32 -0.55 8.42 7.62 1n1aA1 LYS 28 HA 0.04 0.21 0.51 -0.75 4.32 4.33 1n1aA1 LYS 28 HB2 0.14 -0.15 -0.04 -0.04 1.87 1.78 1n1aA1 LYS 28 HB3 0.07 0.06 -0.04 -0.04 1.79 1.84 1n1aA1 LYS 28 HG2 0.04 0.06 -0.02 -0.04 1.46 1.51 1n1aA1 LYS 28 HG3 0.06 -0.01 -0.09 -0.04 1.46 1.38 1n1aA1 LYS 28 HD2 0.03 0.04 -0.03 -0.04 1.69 1.69 1n1aA1 LYS 28 HD3 0.10 -0.05 -0.03 -0.04 1.68 1.66 1n1aA1 LYS 28 HE2 0.11 -0.08 -0.05 -0.04 2.99 2.93 1n1aA1 LYS 28 HE3 0.05 0.05 -0.04 -0.04 2.99 3.01 1n1aA1 GLN 29 H 0.02 0.33 -0.61 -0.55 8.47 7.67 1n1aA1 GLN 29 HA -0.00 -0.02 0.24 -0.75 4.36 3.83 1n1aA1 GLN 29 HB2 0.02 0.22 -0.06 -0.04 2.15 2.28 1n1aA1 GLN 29 HB3 0.01 -0.06 0.21 -0.04 2.02 2.14 1n1aA1 GLN 29 HG2 0.01 0.12 -0.23 -0.04 2.40 2.26 1n1aA1 GLN 29 HG3 0.01 -0.02 -0.04 -0.04 2.39 2.29 1n1aA1 GLN 29 HE21 -0.01 0.28 -0.11 -0.04 6.97 7.09 1n1aA1 GLN 29 HE22 -0.00 0.49 -0.08 -0.04 7.69 8.06 1n1aA1 ASP 30 H 0.03 -0.08 -0.17 -0.55 8.40 7.63 1n1aA1 ASP 30 HA 0.04 0.34 0.80 -0.75 4.63 5.05 1n1aA1 ASP 30 HB2 0.08 0.06 0.12 -0.04 2.71 2.93 1n1aA1 ASP 30 HB3 0.08 0.13 -0.12 -0.04 2.70 2.75 1n1aA1 GLU 31 H -0.01 0.09 -0.27 -0.55 8.60 7.87 1n1aA1 GLU 31 HA -0.03 0.01 0.21 -0.75 4.29 3.73 1n1aA1 GLU 31 HB2 0.00 0.04 -0.16 -0.04 2.09 1.94 1n1aA1 GLU 31 HB3 0.01 0.26 -0.10 -0.04 1.99 2.12 1n1aA1 GLU 31 HG2 0.00 -0.02 0.10 -0.04 2.34 2.38 1n1aA1 GLU 31 HG3 -0.00 -0.01 0.03 -0.04 2.34 2.31 1n1aA1 GLY 32 H -0.09 -0.08 -0.47 -0.55 8.43 7.24 1n1aA1 GLY 32 HA2 -0.01 0.11 0.34 -0.51 4.01 3.94 1n1aA1 GLY 32 HA3 -0.49 -0.02 0.24 -0.51 4.01 3.23 1n1aA1 VAL 33 H -0.23 -0.05 -0.50 -0.55 8.24 6.91 1n1aA1 VAL 33 HA -0.11 0.42 0.88 -0.75 4.13 4.57 1n1aA1 VAL 33 HB -0.25 -0.17 -0.01 -0.04 2.12 1.65 1n1aA1 VAL 33 HG13 -0.05 0.02 -0.21 -0.04 0.97 0.69 1n1aA1 VAL 33 HG23 -0.37 -0.01 -0.17 -0.04 0.95 0.35 1n1aA1 LEU 34 H -0.01 0.64 0.26 -0.55 8.37 8.71 1n1aA1 LEU 34 HA -0.02 0.20 0.70 -0.75 4.35 4.48 1n1aA1 LEU 34 HB2 0.01 -0.03 0.11 -0.04 1.64 1.70 1n1aA1 LEU 34 HB3 0.00 0.01 -0.12 -0.04 1.64 1.49 1n1aA1 LEU 34 HG -0.02 -0.02 -0.11 -0.04 1.64 1.45 1n1aA1 LEU 34 HD13 0.01 0.01 -0.02 -0.04 0.93 0.88 1n1aA1 LEU 34 HD23 -0.01 0.00 -0.16 -0.04 0.89 0.68 1n1aA1 LYS 35 H -0.01 0.79 0.37 -0.55 8.42 9.02 1n1aA1 LYS 35 HA 0.03 0.34 1.02 -0.75 4.32 4.96 1n1aA1 LYS 35 HB2 -0.01 -0.06 -0.08 -0.04 1.87 1.68 1n1aA1 LYS 35 HB3 -0.01 0.04 0.11 -0.04 1.79 1.88 1n1aA1 LYS 35 HG2 0.00 -0.02 -0.43 -0.04 1.46 0.97 1n1aA1 LYS 35 HG3 0.00 -0.03 -0.16 -0.04 1.46 1.23 1n1aA1 LYS 35 HD2 -0.02 0.01 -0.11 -0.04 1.69 1.53 1n1aA1 LYS 35 HD3 -0.01 0.00 -0.11 -0.04 1.68 1.52 1n1aA1 LYS 35 HE2 -0.01 -0.06 -0.16 -0.04 2.99 2.71 1n1aA1 LYS 35 HE3 -0.02 -0.04 -0.18 -0.04 2.99 2.71 1n1aA1 VAL 36 H 0.04 0.54 0.28 -0.55 8.24 8.55 1n1aA1 VAL 36 HA -0.01 0.16 0.70 -0.75 4.13 4.24 1n1aA1 VAL 36 HB 0.03 -0.02 0.09 -0.04 2.12 2.18 1n1aA1 VAL 36 HG13 -0.04 0.03 -0.31 -0.04 0.97 0.61 1n1aA1 VAL 36 HG23 0.02 -0.01 -0.49 -0.04 0.95 0.42 1n1aA1 ILE 37 H -0.02 0.18 0.07 -0.55 8.25 7.93 1n1aA1 ILE 37 HA -0.02 0.01 0.65 -0.75 4.18 4.07 1n1aA1 ILE 37 HB -0.03 0.01 0.14 -0.04 1.89 1.98 1n1aA1 ILE 37 HG12 -0.02 -0.01 -0.05 -0.04 1.49 1.38 1n1aA1 ILE 37 HG13 -0.02 -0.00 0.03 -0.04 1.21 1.18 1n1aA1 ILE 37 HG23 -0.03 0.01 -0.28 -0.04 0.93 0.58 1n1aA1 ILE 37 HD13 -0.02 0.01 0.00 -0.04 0.88 0.83 1n1aA1 LYS 38 H -0.07 0.32 0.49 -0.55 8.42 8.61 1n1aA1 LYS 38 HA -0.14 0.20 0.61 -0.75 4.32 4.25 1n1aA1 LYS 38 HB2 -0.43 -0.03 -0.03 -0.04 1.87 1.34 1n1aA1 LYS 38 HB3 -0.13 -0.07 -0.08 -0.04 1.79 1.47 1n1aA1 LYS 38 HG2 -0.13 -0.06 -0.11 -0.04 1.46 1.12 1n1aA1 LYS 38 HG3 -0.30 0.26 -0.05 -0.04 1.46 1.33 1n1aA1 LYS 38 HD2 -0.50 -0.02 -0.10 -0.04 1.69 1.04 1n1aA1 LYS 38 HD3 -0.04 -0.06 -0.11 -0.04 1.68 1.43 1n1aA1 LYS 38 HE2 -0.12 0.07 -0.06 -0.04 2.99 2.84 1n1aA1 LYS 38 HE3 0.05 -0.06 -0.06 -0.04 2.99 2.88 1n1aA1 ARG 39 H -0.04 0.58 0.28 -0.55 8.46 8.72 1n1aA1 ARG 39 HA -0.03 0.15 0.77 -0.75 4.34 4.47 1n1aA1 ARG 39 HB2 -0.03 0.02 -0.07 -0.04 1.90 1.78 1n1aA1 ARG 39 HB3 -0.03 -0.10 0.18 -0.04 1.80 1.82 1n1aA1 ARG 39 HG2 -0.02 0.18 -0.12 -0.04 1.67 1.66 1n1aA1 ARG 39 HG3 -0.02 -0.01 0.07 -0.04 1.67 1.66 1n1aA1 ARG 39 HD2 -0.01 -0.03 -0.00 -0.04 3.22 3.13 1n1aA1 ARG 39 HD3 -0.01 -0.05 -0.01 -0.04 3.22 3.11 1n1aA1 GLU 40 H -0.02 0.14 0.05 -0.55 8.60 8.22 1n1aA1 GLU 40 HA -0.02 0.00 0.54 -0.75 4.29 4.06 1n1aA1 GLU 40 HB2 -0.01 -0.00 0.01 -0.04 2.09 2.05 1n1aA1 GLU 40 HB3 -0.01 0.09 0.06 -0.04 1.99 2.09 1n1aA1 GLU 40 HG2 -0.02 -0.04 0.02 -0.04 2.34 2.25 1n1aA1 GLU 40 HG3 -0.02 0.01 0.02 -0.04 2.34 2.31 1n1aA1 GLY 41 H -0.01 0.04 0.14 -0.55 8.43 8.05 1n1aA1 GLY 41 HA2 -0.02 0.14 0.29 -0.51 4.01 3.91 1n1aA1 GLY 41 HA3 -0.01 0.07 0.15 -0.51 4.01 3.71 1n1aA1 THR 42 H -0.01 0.14 0.18 -0.55 8.28 8.05 1n1aA1 THR 42 HA -0.00 0.17 0.69 -0.75 4.39 4.49 1n1aA1 THR 42 HB -0.00 -0.02 0.14 -0.04 4.32 4.40 1n1aA1 THR 42 HG23 -0.01 0.02 0.00 -0.04 1.22 1.19 1n1aA1 GLY 43 H 0.00 0.06 -0.11 -0.55 8.43 7.83 1n1aA1 GLY 43 HA2 0.01 0.13 0.65 -0.51 4.01 4.29 1n1aA1 GLY 43 HA3 0.02 -0.02 0.33 -0.51 4.01 3.83 1n1aA1 THR 44 H 0.02 -0.01 0.20 -0.55 8.28 7.94 1n1aA1 THR 44 HA 0.02 0.34 1.08 -0.75 4.39 5.07 1n1aA1 THR 44 HB 0.01 0.03 -0.03 -0.04 4.32 4.29 1n1aA1 THR 44 HG23 0.02 -0.01 -0.03 -0.04 1.22 1.16 1n1aA1 GLU 45 H 0.06 -0.09 0.15 -0.55 8.60 8.17 1n1aA1 GLU 45 HA 0.11 0.10 0.47 -0.75 4.29 4.22 1n1aA1 GLU 45 HB2 0.10 -0.08 0.16 -0.04 2.09 2.22 1n1aA1 GLU 45 HB3 0.33 0.06 -0.05 -0.04 1.99 2.28 1n1aA1 GLU 45 HG2 0.06 -0.02 0.05 -0.04 2.34 2.39 1n1aA1 GLU 45 HG3 0.01 -0.00 0.05 -0.04 2.34 2.36 1n1aA1 MET 46 H 0.12 0.23 0.19 -0.55 8.47 8.47 1n1aA1 MET 46 HA -0.04 0.20 0.70 -0.75 4.52 4.63 1n1aA1 MET 46 HB2 -0.04 -0.09 -0.02 -0.04 2.15 1.96 1n1aA1 MET 46 HB3 -0.09 0.16 -0.05 -0.04 2.03 2.01 1n1aA1 MET 46 HG2 -0.01 0.06 -0.23 -0.04 2.63 2.42 1n1aA1 MET 46 HG3 0.01 0.05 -0.47 -0.04 2.56 2.11 1n1aA1 MET 46 HE3 -0.01 -0.01 -0.05 -0.04 2.10 1.99 1n1aA1 PRO 47 HA -1.38 -0.07 0.35 -0.51 4.44 2.83 1n1aA1 PRO 47 HB2 -0.27 0.05 -0.11 -0.04 2.28 1.91 1n1aA1 PRO 47 HB3 -0.41 -0.05 -0.08 -0.04 2.02 1.44 1n1aA1 PRO 47 HG2 -0.18 0.11 -0.03 -0.04 2.03 1.89 1n1aA1 PRO 47 HG3 -0.51 -0.06 -0.09 -0.04 2.03 1.33 1n1aA1 PRO 47 HD2 -0.20 0.31 0.17 -0.04 3.68 3.92 1n1aA1 PRO 47 HD3 -0.19 0.12 0.11 -0.04 3.65 3.64 1n1aA1 MET 48 H -0.28 0.11 0.16 -0.55 8.47 7.91 1n1aA1 MET 48 HA -0.10 0.24 0.88 -0.75 4.52 4.78 1n1aA1 MET 48 HB2 -0.04 -0.09 0.05 -0.04 2.15 2.03 1n1aA1 MET 48 HB3 -0.04 0.06 0.08 -0.04 2.03 2.09 1n1aA1 MET 48 HG2 -0.07 0.09 -0.18 -0.04 2.63 2.43 1n1aA1 MET 48 HG3 -0.01 -0.04 -0.00 -0.04 2.56 2.47 1n1aA1 MET 48 HE3 -0.01 -0.01 0.03 -0.04 2.10 2.07 1n1aA1 ILE 49 H -0.04 0.15 0.12 -0.55 8.25 7.93 1n1aA1 ILE 49 HA -0.03 0.04 0.28 -0.75 4.18 3.72 1n1aA1 ILE 49 HB -0.01 -0.02 0.13 -0.04 1.89 1.94 1n1aA1 ILE 49 HG12 -0.00 -0.03 0.04 -0.04 1.49 1.46 1n1aA1 ILE 49 HG13 -0.02 -0.01 0.08 -0.04 1.21 1.22 1n1aA1 ILE 49 HG23 -0.00 0.02 -0.06 -0.04 0.93 0.85 1n1aA1 ILE 49 HD13 -0.00 0.01 0.04 -0.04 0.88 0.89 1n1aA1 GLY 50 H -0.02 0.74 0.26 -0.55 8.43 8.87 1n1aA1 GLY 50 HA2 -0.01 -0.01 0.34 -0.51 4.01 3.82 1n1aA1 GLY 50 HA3 -0.01 0.12 0.67 -0.51 4.01 4.29 1n1aA1 ASP 51 H -0.05 0.52 -0.17 -0.55 8.40 8.16 1n1aA1 ASP 51 HA 0.02 0.14 0.59 -0.75 4.63 4.63 1n1aA1 ASP 51 HB2 -0.09 -0.00 0.00 -0.04 2.71 2.59 1n1aA1 ASP 51 HB3 0.18 0.04 -0.20 -0.04 2.70 2.68 1n1aA1 ARG 52 H 0.03 0.55 0.24 -0.55 8.46 8.73 1n1aA1 ARG 52 HA -0.23 0.27 0.75 -0.75 4.34 4.38 1n1aA1 ARG 52 HB2 -0.03 0.05 0.16 -0.04 1.90 2.04 1n1aA1 ARG 52 HB3 0.02 -0.13 0.21 -0.04 1.80 1.86 1n1aA1 ARG 52 HG2 -0.11 -0.01 -0.04 -0.04 1.67 1.46 1n1aA1 ARG 52 HG3 -0.51 0.03 -0.09 -0.04 1.67 1.06 1n1aA1 ARG 52 HD2 -0.23 0.04 -0.32 -0.04 3.22 2.67 1n1aA1 ARG 52 HD3 -0.11 -0.01 -0.10 -0.04 3.22 2.97 1n1aA1 VAL 53 H -0.58 0.56 0.38 -0.55 8.24 8.06 1n1aA1 VAL 53 HA 0.05 0.22 1.33 -0.75 4.13 4.97 1n1aA1 VAL 53 HB -0.07 0.06 0.00 -0.04 2.12 2.07 1n1aA1 VAL 53 HG13 -0.14 0.00 -0.16 -0.04 0.97 0.64 1n1aA1 VAL 53 HG23 -0.89 -0.01 -0.12 -0.04 0.95 -0.11 1n1aA1 PHE 54 H 0.29 0.85 0.40 -0.55 8.34 9.33 1n1aA1 PHE 54 HA 0.03 0.32 0.98 -0.75 4.62 5.19 1n1aA1 PHE 54 HB2 0.07 -0.12 0.11 -0.04 3.15 3.17 1n1aA1 PHE 54 HB3 0.00 0.05 -0.05 -0.04 3.06 3.03 1n1aA1 PHE 54 HD2 -0.02 0.05 -0.29 -0.04 7.28 6.98 1n1aA1 PHE 54 HE2 -0.03 0.00 -0.15 -0.04 7.38 7.16 1n1aA1 PHE 54 HZ -0.03 -0.01 -0.11 -0.04 7.32 7.12 1n1aA1 VAL 55 H 0.28 0.75 0.38 -0.55 8.24 9.11 1n1aA1 VAL 55 HA 0.45 0.16 1.10 -0.75 4.13 5.08 1n1aA1 VAL 55 HB 0.29 0.07 0.12 -0.04 2.12 2.56 1n1aA1 VAL 55 HG13 0.22 -0.04 -0.26 -0.04 0.97 0.85 1n1aA1 VAL 55 HG23 0.68 -0.01 -0.18 -0.04 0.95 1.39 1n1aA1 HIS 56 H 0.48 0.47 0.38 -0.55 8.41 9.20 1n1aA1 HIS 56 HA 0.29 0.09 0.84 -0.75 4.63 5.10 1n1aA1 HIS 56 HB2 0.64 0.01 0.10 -0.04 3.26 3.97 1n1aA1 HIS 56 HB3 0.23 0.02 -0.04 -0.04 3.20 3.36 1n1aA1 HIS 56 HD2 -0.21 -0.01 -0.10 -0.04 6.97 6.60 1n1aA1 HIS 56 HE1 0.01 0.19 -0.43 -0.04 7.75 7.48 1n1aA1 TYR 57 H 0.06 0.07 0.29 -0.55 8.29 8.17 1n1aA1 TYR 57 HA 0.15 0.47 1.06 -0.75 4.56 5.49 1n1aA1 TYR 57 HB2 0.31 0.07 0.08 -0.04 3.06 3.47 1n1aA1 TYR 57 HB3 0.25 -0.01 -0.19 -0.04 2.98 3.00 1n1aA1 TYR 57 HD2 0.36 0.04 -0.29 -0.04 7.15 7.21 1n1aA1 TYR 57 HE2 -0.06 0.05 -0.14 -0.04 6.85 6.67 1n1aA1 THR 58 H 0.18 0.48 0.39 -0.55 8.28 8.78 1n1aA1 THR 58 HA -0.42 0.15 0.88 -0.75 4.39 4.25 1n1aA1 THR 58 HB -0.52 -0.02 0.14 -0.04 4.32 3.87 1n1aA1 THR 58 HG23 -1.36 0.03 -0.01 -0.04 1.22 -0.15 1n1aA1 GLY 59 H -0.74 0.54 0.26 -0.55 8.43 7.94 1n1aA1 GLY 59 HA2 -0.81 0.32 1.23 -0.51 4.01 4.23 1n1aA1 GLY 59 HA3 -1.42 -0.04 0.31 -0.51 4.01 2.35 1n1aA1 TRP 60 H -0.15 0.71 0.40 -0.55 7.97 8.38 1n1aA1 TRP 60 HA -0.06 0.31 1.14 -0.75 4.62 5.26 1n1aA1 TRP 60 HB2 -0.09 -0.02 0.07 -0.04 3.23 3.14 1n1aA1 TRP 60 HB3 -0.02 0.12 -0.07 -0.04 3.23 3.22 1n1aA1 TRP 60 HD1 -0.04 0.10 -0.55 -0.04 7.22 6.69 1n1aA1 TRP 60 HE1 -0.05 0.01 -0.05 -0.04 10.20 10.07 1n1aA1 TRP 60 HE3 -0.18 0.10 -0.19 -0.04 7.59 7.28 1n1aA1 TRP 60 HZ2 -0.04 0.00 -0.05 -0.04 7.44 7.31 1n1aA1 TRP 60 HZ3 -0.25 -0.04 -0.10 -0.04 7.13 6.70 1n1aA1 TRP 60 HH2 -0.05 -0.00 -0.05 -0.04 7.19 7.05 1n1aA1 LEU 61 H 0.34 0.61 0.30 -0.55 8.37 9.08 1n1aA1 LEU 61 HA 0.14 0.15 0.73 -0.75 4.35 4.62 1n1aA1 LEU 61 HB2 0.15 -0.10 0.16 -0.04 1.64 1.81 1n1aA1 LEU 61 HB3 0.08 -0.07 0.11 -0.04 1.64 1.72 1n1aA1 LEU 61 HG 0.16 0.07 0.05 -0.04 1.64 1.88 1n1aA1 LEU 61 HD13 0.01 0.04 0.07 -0.04 0.93 1.02 1n1aA1 LEU 61 HD23 -0.09 0.01 0.03 -0.04 0.89 0.80 1n1aA1 LEU 62 H 0.07 0.28 0.22 -0.55 8.37 8.39 1n1aA1 LEU 62 HA 0.06 0.09 0.21 -0.75 4.35 3.95 1n1aA1 LEU 62 HB2 0.04 -0.01 0.19 -0.04 1.64 1.81 1n1aA1 LEU 62 HB3 0.03 0.02 -0.02 -0.04 1.64 1.63 1n1aA1 LEU 62 HG 0.06 0.13 -0.01 -0.04 1.64 1.77 1n1aA1 LEU 62 HD13 0.03 -0.01 0.00 -0.04 0.93 0.92 1n1aA1 LEU 62 HD23 0.03 0.00 -0.01 -0.04 0.89 0.87 1n1aA1 ASP 63 H 0.06 0.03 -0.35 -0.55 8.40 7.59 1n1aA1 ASP 63 HA 0.02 0.17 0.54 -0.75 4.63 4.60 1n1aA1 ASP 63 HB2 0.02 0.04 0.17 -0.04 2.71 2.91 1n1aA1 ASP 63 HB3 0.03 -0.01 0.08 -0.04 2.70 2.76 1n1aA1 GLY 64 H 0.06 0.44 -0.59 -0.55 8.43 7.80 1n1aA1 GLY 64 HA2 -0.04 0.02 0.27 -0.51 4.01 3.75 1n1aA1 GLY 64 HA3 0.01 0.12 0.54 -0.51 4.01 4.16 1n1aA1 THR 65 H 0.14 -0.01 -0.33 -0.55 8.28 7.53 1n1aA1 THR 65 HA 0.14 0.11 0.52 -0.75 4.39 4.40 1n1aA1 THR 65 HB 0.14 -0.12 0.10 -0.04 4.32 4.40 1n1aA1 THR 65 HG23 0.09 0.03 -0.19 -0.04 1.22 1.10 1n1aA1 LYS 66 H 0.12 0.17 0.22 -0.55 8.42 8.38 1n1aA1 LYS 66 HA -0.41 0.20 0.75 -0.75 4.32 4.11 1n1aA1 LYS 66 HB2 0.03 0.03 0.14 -0.04 1.87 2.03 1n1aA1 LYS 66 HB3 -0.06 -0.03 0.25 -0.04 1.79 1.91 1n1aA1 LYS 66 HG2 -0.36 -0.04 -0.12 -0.04 1.46 0.91 1n1aA1 LYS 66 HG3 -0.84 0.02 0.08 -0.04 1.46 0.67 1n1aA1 LYS 66 HD2 -0.10 0.00 0.02 -0.04 1.69 1.58 1n1aA1 LYS 66 HD3 -0.10 -0.01 0.02 -0.04 1.68 1.55 1n1aA1 LYS 66 HE2 -0.29 0.03 -0.08 -0.04 2.99 2.60 1n1aA1 LYS 66 HE3 -0.36 -0.04 0.05 -0.04 2.99 2.60 1n1aA1 PHE 67 H -0.45 0.49 0.34 -0.55 8.34 8.16 1n1aA1 PHE 67 HA -0.07 0.20 0.83 -0.75 4.62 4.82 1n1aA1 PHE 67 HB2 -0.07 -0.03 0.05 -0.04 3.15 3.06 1n1aA1 PHE 67 HB3 -0.05 0.05 -0.03 -0.04 3.06 2.99 1n1aA1 PHE 67 HD2 -0.04 0.01 -0.30 -0.04 7.28 6.91 1n1aA1 PHE 67 HE2 -0.01 0.07 -0.25 -0.04 7.38 7.15 1n1aA1 PHE 67 HZ -0.42 -0.03 -0.12 -0.04 7.32 6.71 1n1aA1 ASP 68 H -0.62 0.29 0.18 -0.55 8.40 7.70 1n1aA1 ASP 68 HA -0.09 0.15 0.39 -0.75 4.63 4.32 1n1aA1 ASP 68 HB2 0.23 0.20 -0.33 -0.04 2.71 2.76 1n1aA1 ASP 68 HB3 0.06 -0.11 -0.12 -0.04 2.70 2.49 1n1aA1 SER 69 H -0.16 0.23 0.06 -0.55 8.46 8.05 1n1aA1 SER 69 HA -0.72 0.04 0.43 -0.75 4.49 3.49 1n1aA1 SER 69 HB2 -0.36 0.21 0.27 -0.04 3.95 4.02 1n1aA1 SER 69 HB3 -0.23 -0.00 -0.02 -0.04 3.93 3.64 1n1aA1 SER 70 H -1.28 0.22 0.24 -0.55 8.46 7.10 1n1aA1 SER 70 HA -0.06 0.10 0.42 -0.75 4.49 4.20 1n1aA1 SER 70 HB2 0.33 0.13 0.21 -0.04 3.95 4.58 1n1aA1 SER 70 HB3 0.09 -0.02 0.22 -0.04 3.93 4.17 1n1aA1 LEU 71 H -0.23 0.07 -0.33 -0.55 8.37 7.33 1n1aA1 LEU 71 HA -0.24 0.14 0.36 -0.75 4.35 3.86 1n1aA1 LEU 71 HB2 -0.17 0.01 0.03 -0.04 1.64 1.48 1n1aA1 LEU 71 HB3 -0.16 0.03 0.04 -0.04 1.64 1.51 1n1aA1 LEU 71 HG -0.21 -0.09 -0.00 -0.04 1.64 1.29 1n1aA1 LEU 71 HD13 -0.07 0.01 -0.06 -0.04 0.93 0.76 1n1aA1 LEU 71 HD23 -0.80 0.02 -0.09 -0.04 0.89 -0.02 1n1aA1 LYS 76 HA -0.40 -0.06 0.27 -0.75 4.32 3.38 1n1aA1 LYS 76 HB2 0.08 -0.05 -0.05 -0.04 1.87 1.81 1n1aA1 LYS 76 HB3 0.08 0.04 -0.04 -0.04 1.79 1.84 1n1aA1 LYS 76 HG2 -0.26 -0.07 -0.17 -0.04 1.46 0.93 1n1aA1 LYS 76 HG3 -0.88 -0.01 -0.15 -0.04 1.46 0.39 1n1aA1 LYS 76 HD2 -0.29 0.02 -0.02 -0.04 1.69 1.37 1n1aA1 LYS 76 HD3 -0.24 -0.01 -0.05 -0.04 1.68 1.34 1n1aA1 LYS 76 HE2 -1.44 -0.03 -0.10 -0.04 2.99 1.38 1n1aA1 LYS 76 HE3 -0.70 0.01 -0.08 -0.04 2.99 2.17 1n1aA1 PHE 77 H 0.25 0.65 0.40 -0.55 8.34 9.08 1n1aA1 PHE 77 HA 0.14 0.15 0.87 -0.75 4.62 5.03 1n1aA1 PHE 77 HB2 0.40 -0.04 0.12 -0.04 3.15 3.59 1n1aA1 PHE 77 HB3 0.43 -0.03 0.13 -0.04 3.06 3.55 1n1aA1 PHE 77 HD2 0.27 -0.01 -0.06 -0.04 7.28 7.44 1n1aA1 PHE 77 HE2 -0.42 -0.04 -0.08 -0.04 7.38 6.79 1n1aA1 PHE 77 HZ -0.31 -0.01 -0.07 -0.04 7.32 6.88 1n1aA1 SER 78 H -0.56 0.20 0.20 -0.55 8.46 7.75 1n1aA1 SER 78 HA -0.39 0.35 1.20 -0.75 4.49 4.90 1n1aA1 SER 78 HB2 -0.93 0.01 -0.12 -0.04 3.95 2.86 1n1aA1 SER 78 HB3 -0.35 -0.01 -0.02 -0.04 3.93 3.51 1n1aA1 PHE 79 H -0.58 0.51 0.34 -0.55 8.34 8.05 1n1aA1 PHE 79 HA -0.25 0.10 0.40 -0.75 4.62 4.11 1n1aA1 PHE 79 HB2 -0.11 -0.08 0.08 -0.04 3.15 3.00 1n1aA1 PHE 79 HB3 -0.40 0.22 -0.19 -0.04 3.06 2.65 1n1aA1 PHE 79 HD2 -0.21 0.06 -0.43 -0.04 7.28 6.67 1n1aA1 PHE 79 HE2 0.28 -0.04 -0.23 -0.04 7.38 7.35 1n1aA1 PHE 79 HZ 0.31 0.01 -0.20 -0.04 7.32 7.39 1n1aA1 ASP 80 H 0.09 0.16 0.11 -0.55 8.40 8.21 1n1aA1 ASP 80 HA -0.15 0.35 0.76 -0.75 4.63 4.84 1n1aA1 ASP 80 HB2 0.02 -0.07 0.11 -0.04 2.71 2.74 1n1aA1 ASP 80 HB3 -0.01 0.05 -0.08 -0.04 2.70 2.62 1n1aA1 LEU 81 H -0.17 0.72 0.15 -0.55 8.37 8.52 1n1aA1 LEU 81 HA 0.14 -0.02 0.49 -0.75 4.35 4.21 1n1aA1 LEU 81 HB2 -0.19 0.05 -0.03 -0.04 1.64 1.42 1n1aA1 LEU 81 HB3 -0.10 0.03 0.04 -0.04 1.64 1.57 1n1aA1 LEU 81 HG 0.00 -0.03 -0.34 -0.04 1.64 1.24 1n1aA1 LEU 81 HD13 0.11 -0.01 -0.05 -0.04 0.93 0.94 1n1aA1 LEU 81 HD23 -0.10 0.02 -0.42 -0.04 0.89 0.35 1n1aA1 GLY 82 H 0.13 0.12 0.19 -0.55 8.43 8.32 1n1aA1 GLY 82 HA2 0.05 0.03 0.36 -0.51 4.01 3.95 1n1aA1 GLY 82 HA3 0.03 0.10 0.45 -0.51 4.01 4.08 1n1aA1 LYS 83 H 0.07 0.07 -0.10 -0.55 8.42 7.92 1n1aA1 LYS 83 HA 0.02 0.27 0.84 -0.75 4.32 4.69 1n1aA1 LYS 83 HB2 0.05 -0.01 -0.03 -0.04 1.87 1.83 1n1aA1 LYS 83 HB3 0.02 0.05 0.09 -0.04 1.79 1.91 1n1aA1 LYS 83 HG2 0.02 0.01 -0.44 -0.04 1.46 1.01 1n1aA1 LYS 83 HG3 0.01 0.01 -0.09 -0.04 1.46 1.35 1n1aA1 LYS 83 HD2 0.01 0.23 -0.10 -0.04 1.69 1.79 1n1aA1 LYS 83 HD3 0.00 -0.01 -0.09 -0.04 1.68 1.54 1n1aA1 LYS 83 HE2 0.01 -0.02 0.06 -0.04 2.99 2.99 1n1aA1 LYS 83 HE3 0.01 0.02 0.03 -0.04 2.99 3.00 1n1aA1 GLY 84 H 0.05 -0.06 0.02 -0.55 8.43 7.89 1n1aA1 GLY 84 HA2 0.00 0.02 0.28 -0.51 4.01 3.80 1n1aA1 GLY 84 HA3 -0.00 0.19 0.55 -0.51 4.01 4.24 1n1aA1 GLU 85 H 0.05 -0.09 -0.15 -0.55 8.60 7.86 1n1aA1 GLU 85 HA -0.02 0.21 0.43 -0.75 4.29 4.16 1n1aA1 GLU 85 HB2 0.11 0.02 0.09 -0.04 2.09 2.27 1n1aA1 GLU 85 HB3 0.04 0.01 0.02 -0.04 1.99 2.02 1n1aA1 GLU 85 HG2 0.01 0.06 -0.01 -0.04 2.34 2.36 1n1aA1 GLU 85 HG3 0.03 0.02 -0.14 -0.04 2.34 2.20 1n1aA1 VAL 86 H -0.06 -0.03 -0.13 -0.55 8.24 7.48 1n1aA1 VAL 86 HA -0.34 0.25 0.79 -0.75 4.13 4.08 1n1aA1 VAL 86 HB -0.71 -0.09 0.04 -0.04 2.12 1.33 1n1aA1 VAL 86 HG13 -0.84 0.02 -0.18 -0.04 0.97 -0.07 1n1aA1 VAL 86 HG23 -0.07 -0.01 -0.15 -0.04 0.95 0.69 1n1aA1 ILE 87 H -0.67 0.12 0.06 -0.55 8.25 7.20 1n1aA1 ILE 87 HA -0.27 0.17 0.30 -0.75 4.18 3.63 1n1aA1 ILE 87 HB -0.51 -0.10 0.07 -0.04 1.89 1.31 1n1aA1 ILE 87 HG12 -0.64 0.11 -0.03 -0.04 1.49 0.89 1n1aA1 ILE 87 HG13 -0.66 -0.01 0.05 -0.04 1.21 0.54 1n1aA1 ILE 87 HG23 -0.12 0.01 0.17 -0.04 0.93 0.94 1n1aA1 ILE 87 HD13 -0.35 0.00 -0.04 -0.04 0.88 0.45 1n1aA1 LYS 88 H -0.07 0.26 0.11 -0.55 8.42 8.17 1n1aA1 LYS 88 HA 0.05 0.03 0.48 -0.75 4.32 4.12 1n1aA1 LYS 88 HB2 0.05 0.03 0.19 -0.04 1.87 2.10 1n1aA1 LYS 88 HB3 0.11 -0.04 0.05 -0.04 1.79 1.87 1n1aA1 LYS 88 HG2 -0.02 -0.02 0.07 -0.04 1.46 1.45 1n1aA1 LYS 88 HG3 -0.06 0.05 0.07 -0.04 1.46 1.48 1n1aA1 LYS 88 HD2 -0.18 0.14 0.13 -0.04 1.69 1.74 1n1aA1 LYS 88 HD3 -0.09 -0.06 0.04 -0.04 1.68 1.54 1n1aA1 LYS 88 HE2 -0.10 -0.02 0.04 -0.04 2.99 2.86 1n1aA1 LYS 88 HE3 -0.07 -0.01 0.02 -0.04 2.99 2.90 1n1aA1 ALA 89 H 0.17 0.88 0.12 -0.55 8.40 9.03 1n1aA1 ALA 89 HA 0.15 0.01 0.36 -0.75 4.34 4.11 1n1aA1 ALA 89 HB3 0.22 0.00 -0.01 -0.04 1.41 1.58 1n1aA1 TRP 90 H 0.28 0.23 -0.79 -0.55 7.97 7.15 1n1aA1 TRP 90 HA -0.08 0.06 0.42 -0.75 4.62 4.26 1n1aA1 TRP 90 HB2 -0.22 0.24 -0.00 -0.04 3.23 3.21 1n1aA1 TRP 90 HB3 -0.18 -0.03 -0.17 -0.04 3.23 2.81 1n1aA1 TRP 90 HD1 -0.40 -0.07 -0.22 -0.04 7.22 6.49 1n1aA1 TRP 90 HE1 -2.55 0.03 -0.14 -0.04 10.20 7.50 1n1aA1 TRP 90 HE3 -0.41 -0.01 -0.16 -0.04 7.59 6.97 1n1aA1 TRP 90 HZ2 -0.87 -0.00 -0.15 -0.04 7.44 6.38 1n1aA1 TRP 90 HZ3 0.15 0.04 -0.18 -0.04 7.13 7.11 1n1aA1 TRP 90 HH2 -0.67 -0.02 -0.16 -0.04 7.19 6.30 1n1aA1 ASP 91 H 0.17 0.48 0.01 -0.55 8.40 8.52 1n1aA1 ASP 91 HA 0.20 -0.09 0.41 -0.75 4.63 4.39 1n1aA1 ASP 91 HB2 0.09 0.14 0.17 -0.04 2.71 3.07 1n1aA1 ASP 91 HB3 0.08 0.05 -0.01 -0.04 2.70 2.78 1n1aA1 ILE 92 H 0.11 0.50 -0.34 -0.55 8.25 7.97 1n1aA1 ILE 92 HA 0.04 0.08 0.44 -0.75 4.18 3.99 1n1aA1 ILE 92 HB 0.06 0.03 0.01 -0.04 1.89 1.94 1n1aA1 ILE 92 HG12 0.07 0.02 0.01 -0.04 1.49 1.55 1n1aA1 ILE 92 HG13 0.09 -0.06 -0.04 -0.04 1.21 1.16 1n1aA1 ILE 92 HG23 0.00 -0.01 -0.26 -0.04 0.93 0.62 1n1aA1 ILE 92 HD13 0.21 -0.01 -0.11 -0.04 0.88 0.94 1n1aA1 ALA 93 H 0.01 0.48 -0.12 -0.55 8.40 8.23 1n1aA1 ALA 93 HA -0.03 0.09 0.35 -0.75 4.34 3.99 1n1aA1 ALA 93 HB3 -0.11 -0.02 -0.01 -0.04 1.41 1.23 1n1aA1 ILE 94 H -0.01 0.52 -0.09 -0.55 8.25 8.13 1n1aA1 ILE 94 HA -0.05 0.05 0.35 -0.75 4.18 3.78 1n1aA1 ILE 94 HB 0.14 0.08 -0.00 -0.04 1.89 2.07 1n1aA1 ILE 94 HG12 -0.07 0.01 -0.11 -0.04 1.49 1.28 1n1aA1 ILE 94 HG13 -0.20 -0.06 -0.12 -0.04 1.21 0.79 1n1aA1 ILE 94 HG23 0.01 -0.00 -0.17 -0.04 0.93 0.73 1n1aA1 ILE 94 HD13 -0.01 -0.01 -0.13 -0.04 0.88 0.69 1n1aA1 ALA 95 H 0.00 0.26 -0.48 -0.55 8.40 7.64 1n1aA1 ALA 95 HA -0.07 0.04 0.34 -0.75 4.34 3.90 1n1aA1 ALA 95 HB3 -0.02 0.02 0.04 -0.04 1.41 1.41 1n1aA1 THR 96 H -0.04 0.41 -0.71 -0.55 8.28 7.40 1n1aA1 THR 96 HA -0.03 0.21 0.96 -0.75 4.39 4.77 1n1aA1 THR 96 HB -0.02 -0.07 0.10 -0.04 4.32 4.30 1n1aA1 THR 96 HG23 -0.02 0.03 -0.11 -0.04 1.22 1.08 1n1aA1 MET 97 H -0.05 0.35 -0.08 -0.55 8.47 8.15 1n1aA1 MET 97 HA -0.02 0.10 0.85 -0.75 4.52 4.70 1n1aA1 MET 97 HB2 -0.03 0.01 0.04 -0.04 2.15 2.13 1n1aA1 MET 97 HB3 -0.02 0.02 0.02 -0.04 2.03 2.01 1n1aA1 MET 97 HG2 -0.04 -0.02 -0.17 -0.04 2.63 2.37 1n1aA1 MET 97 HG3 -0.05 0.15 -0.09 -0.04 2.56 2.54 1n1aA1 MET 97 HE3 -0.03 -0.03 -0.21 -0.04 2.10 1.79 1n1aA1 LYS 98 H -0.01 0.04 0.16 -0.55 8.42 8.05 1n1aA1 LYS 98 HA 0.02 0.29 0.50 -0.75 4.32 4.38 1n1aA1 LYS 98 HB2 -0.00 -0.18 0.11 -0.04 1.87 1.76 1n1aA1 LYS 98 HB3 0.01 0.03 -0.10 -0.04 1.79 1.69 1n1aA1 LYS 98 HG2 0.01 0.20 -0.03 -0.04 1.46 1.59 1n1aA1 LYS 98 HG3 0.01 0.09 -0.14 -0.04 1.46 1.38 1n1aA1 LYS 98 HD2 -0.01 -0.05 -0.07 -0.04 1.69 1.53 1n1aA1 LYS 98 HD3 -0.01 -0.07 0.03 -0.04 1.68 1.59 1n1aA1 LYS 98 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.93 1n1aA1 LYS 98 HE3 -0.00 0.05 -0.07 -0.04 2.99 2.92 1n1aA1 VAL 99 H 0.08 0.34 0.09 -0.55 8.24 8.20 1n1aA1 VAL 99 HA 0.08 0.05 0.32 -0.75 4.13 3.82 1n1aA1 VAL 99 HB 0.07 -0.13 0.10 -0.04 2.12 2.13 1n1aA1 VAL 99 HG13 0.04 0.01 -0.18 -0.04 0.97 0.80 1n1aA1 VAL 99 HG23 0.25 0.01 -0.15 -0.04 0.95 1.02 1n1aA1 GLY 100 H -0.05 0.80 0.34 -0.55 8.43 8.97 1n1aA1 GLY 100 HA2 -0.15 0.04 0.40 -0.51 4.01 3.79 1n1aA1 GLY 100 HA3 -0.05 -0.02 0.68 -0.51 4.01 4.11 1n1aA1 GLU 101 H -0.03 0.40 -0.26 -0.55 8.60 8.16 1n1aA1 GLU 101 HA -0.04 0.31 0.49 -0.75 4.29 4.30 1n1aA1 GLU 101 HB2 -0.02 -0.15 0.14 -0.04 2.09 2.02 1n1aA1 GLU 101 HB3 -0.02 0.04 0.17 -0.04 1.99 2.14 1n1aA1 GLU 101 HG2 -0.02 0.02 -0.27 -0.04 2.34 2.03 1n1aA1 GLU 101 HG3 -0.02 0.04 0.10 -0.04 2.34 2.42 1n1aA1 VAL 102 H -0.03 0.61 0.42 -0.55 8.24 8.69 1n1aA1 VAL 102 HA 0.01 0.32 1.23 -0.75 4.13 4.92 1n1aA1 VAL 102 HB -0.01 -0.11 0.15 -0.04 2.12 2.11 1n1aA1 VAL 102 HG13 0.10 0.00 -0.11 -0.04 0.97 0.93 1n1aA1 VAL 102 HG23 -0.03 0.02 -0.07 -0.04 0.95 0.84 1n1aA1 CYS 103 H 0.07 0.62 0.37 -0.55 8.50 9.01 1n1aA1 CYS 103 HA 0.01 -0.06 1.14 -0.75 4.58 4.91 1n1aA1 CYS 103 HB2 0.02 0.05 0.00 -0.04 2.97 3.00 1n1aA1 CYS 103 HB3 -0.00 -0.01 -0.19 -0.04 2.97 2.73 1n1aA1 HIS 104 H 0.12 0.76 0.39 -0.55 8.41 9.14 1n1aA1 HIS 104 HA 0.11 0.37 1.18 -0.75 4.63 5.53 1n1aA1 HIS 104 HB2 0.03 0.06 0.16 -0.04 3.26 3.46 1n1aA1 HIS 104 HB3 0.05 -0.02 -0.02 -0.04 3.20 3.17 1n1aA1 HIS 104 HD2 0.10 0.21 -0.55 -0.04 6.97 6.68 1n1aA1 HIS 104 HE1 -0.04 -0.01 -0.06 -0.04 7.75 7.60 1n1aA1 ILE 105 H 0.16 0.52 0.35 -0.55 8.25 8.73 1n1aA1 ILE 105 HA 0.07 0.48 1.23 -0.75 4.18 5.21 1n1aA1 ILE 105 HB 0.06 -0.03 -0.13 -0.04 1.89 1.75 1n1aA1 ILE 105 HG12 0.12 0.14 0.14 -0.04 1.49 1.85 1n1aA1 ILE 105 HG13 0.25 -0.08 -0.02 -0.04 1.21 1.33 1n1aA1 ILE 105 HG23 -0.01 -0.02 -0.24 -0.04 0.93 0.62 1n1aA1 ILE 105 HD13 -0.22 -0.01 -0.17 -0.04 0.88 0.44 1n1aA1 THR 106 H 0.06 0.71 0.34 -0.55 8.28 8.84 1n1aA1 THR 106 HA 0.12 0.27 1.04 -0.75 4.39 5.07 1n1aA1 THR 106 HB 0.04 -0.10 0.23 -0.04 4.32 4.45 1n1aA1 THR 106 HG23 0.05 -0.00 -0.15 -0.04 1.22 1.08 1n1aA1 CYS 107 H 0.15 0.81 0.34 -0.55 8.50 9.26 1n1aA1 CYS 107 HA 0.08 0.24 0.85 -0.75 4.58 5.00 1n1aA1 CYS 107 HB2 0.27 -0.09 0.09 -0.04 2.97 3.20 1n1aA1 CYS 107 HB3 0.24 -0.01 -0.10 -0.04 2.97 3.05 1n1aA1 LYS 108 H 0.13 0.51 0.30 -0.55 8.42 8.80 1n1aA1 LYS 108 HA 0.11 0.12 0.40 -0.75 4.32 4.19 1n1aA1 LYS 108 HB2 0.29 -0.13 0.08 -0.04 1.87 2.06 1n1aA1 LYS 108 HB3 0.13 0.02 0.10 -0.04 1.79 2.00 1n1aA1 LYS 108 HG2 0.06 -0.01 0.11 -0.04 1.46 1.58 1n1aA1 LYS 108 HG3 0.10 0.03 -0.05 -0.04 1.46 1.49 1n1aA1 LYS 108 HD2 0.06 0.01 -0.04 -0.04 1.69 1.67 1n1aA1 LYS 108 HD3 0.07 -0.03 -0.13 -0.04 1.68 1.55 1n1aA1 LYS 108 HE2 0.02 0.11 -0.04 -0.04 2.99 3.05 1n1aA1 LYS 108 HE3 0.03 -0.03 -0.10 -0.04 2.99 2.85 1n1aA1 PRO 109 HA 0.09 0.21 0.36 -0.51 4.44 4.59 1n1aA1 PRO 109 HB2 0.04 -0.01 0.01 -0.04 2.28 2.28 1n1aA1 PRO 109 HB3 0.05 -0.04 -0.02 -0.04 2.02 1.97 1n1aA1 PRO 109 HG2 0.04 0.11 -0.04 -0.04 2.03 2.10 1n1aA1 PRO 109 HG3 0.05 0.16 -0.52 -0.04 2.03 1.68 1n1aA1 PRO 109 HD2 0.08 0.08 0.10 -0.04 3.68 3.90 1n1aA1 PRO 109 HD3 0.08 0.17 0.11 -0.04 3.65 3.97 1n1aA1 GLU 110 H 0.05 0.18 -0.15 -0.55 8.60 8.13 1n1aA1 GLU 110 HA -0.05 0.06 0.37 -0.75 4.29 3.92 1n1aA1 GLU 110 HB2 -0.23 0.05 0.05 -0.04 2.09 1.92 1n1aA1 GLU 110 HB3 -0.07 0.02 0.09 -0.04 1.99 1.99 1n1aA1 GLU 110 HG2 0.05 -0.03 -0.10 -0.04 2.34 2.22 1n1aA1 GLU 110 HG3 -0.06 0.05 -0.03 -0.04 2.34 2.26 1n1aA1 TYR 111 H 0.18 0.49 -0.51 -0.55 8.29 7.89 1n1aA1 TYR 111 HA 0.00 0.15 0.77 -0.75 4.56 4.72 1n1aA1 TYR 111 HB2 0.05 0.17 0.07 -0.04 3.06 3.31 1n1aA1 TYR 111 HB3 0.05 -0.15 0.11 -0.04 2.98 2.95 1n1aA1 TYR 111 HD2 0.03 -0.01 -0.07 -0.04 7.15 7.06 1n1aA1 TYR 111 HE2 0.02 0.03 -0.04 -0.04 6.85 6.82 1n1aA1 ALA 112 H 0.03 0.44 -0.19 -0.55 8.40 8.14 1n1aA1 ALA 112 HA -0.13 -0.01 0.79 -0.75 4.34 4.23 1n1aA1 ALA 112 HB3 0.11 0.04 0.05 -0.04 1.41 1.57 1n1aA1 TYR 113 H 0.10 0.17 0.16 -0.55 8.29 8.17 1n1aA1 TYR 113 HA -0.04 0.21 0.60 -0.75 4.56 4.57 1n1aA1 TYR 113 HB2 -0.06 0.02 0.07 -0.04 3.06 3.05 1n1aA1 TYR 113 HB3 -0.06 0.01 -0.00 -0.04 2.98 2.89 1n1aA1 TYR 113 HD2 -0.07 0.07 -0.06 -0.04 7.15 7.05 1n1aA1 TYR 113 HE2 -0.05 0.01 -0.08 -0.04 6.85 6.69 1n1aA1 GLY 114 H 0.04 0.47 -0.17 -0.55 8.43 8.22 1n1aA1 GLY 114 HA2 0.01 -0.04 0.06 -0.51 4.01 3.53 1n1aA1 GLY 114 HA3 0.01 0.07 0.34 -0.51 4.01 3.92 1n1aA1 SER 115 H 0.01 0.18 0.19 -0.55 8.46 8.29 1n1aA1 SER 115 HA 0.01 0.03 0.61 -0.75 4.49 4.38 1n1aA1 SER 115 HB2 0.00 0.07 0.10 -0.04 3.95 4.08 1n1aA1 SER 115 HB3 0.00 -0.02 0.09 -0.04 3.93 3.96 1n1aA1 ALA 116 H 0.02 0.12 -0.00 -0.55 8.40 8.00 1n1aA1 ALA 116 HA -0.00 0.10 0.66 -0.75 4.34 4.35 1n1aA1 ALA 116 HB3 0.01 0.01 0.10 -0.04 1.41 1.50 1n1aA1 GLY 117 H 0.05 0.10 -0.35 -0.55 8.43 7.68 1n1aA1 GLY 117 HA2 -0.02 -0.05 0.08 -0.51 4.01 3.52 1n1aA1 GLY 117 HA3 -0.07 0.09 -0.04 -0.51 4.01 3.48 1n1aA1 SER 118 H -0.26 0.85 0.10 -0.55 8.46 8.61 1n1aA1 SER 118 HA -0.18 0.18 0.57 -0.75 4.49 4.30 1n1aA1 SER 118 HB2 -0.77 -0.11 0.07 -0.04 3.95 3.10 1n1aA1 SER 118 HB3 -0.33 -0.00 0.04 -0.04 3.93 3.60 1n1aA1 PRO 119 HA -0.08 0.03 0.46 -0.51 4.44 4.33 1n1aA1 PRO 119 HB2 -0.04 0.01 0.02 -0.04 2.28 2.23 1n1aA1 PRO 119 HB3 -0.05 0.05 0.10 -0.04 2.02 2.07 1n1aA1 PRO 119 HG2 -0.05 0.00 0.08 -0.04 2.03 2.02 1n1aA1 PRO 119 HG3 -0.04 0.03 0.05 -0.04 2.03 2.04 1n1aA1 PRO 119 HD2 -0.08 0.10 0.10 -0.04 3.68 3.76 1n1aA1 PRO 119 HD3 -0.07 0.27 0.02 -0.04 3.65 3.84 1n1aA1 PRO 120 HA -0.06 0.05 0.36 -0.51 4.44 4.28 1n1aA1 PRO 120 HB2 -0.03 0.03 0.07 -0.04 2.28 2.32 1n1aA1 PRO 120 HB3 -0.03 0.01 0.07 -0.04 2.02 2.02 1n1aA1 PRO 120 HG2 -0.03 0.06 -0.11 -0.04 2.03 1.92 1n1aA1 PRO 120 HG3 -0.02 0.02 0.02 -0.04 2.03 2.01 1n1aA1 PRO 120 HD2 -0.04 0.08 0.40 -0.04 3.68 4.08 1n1aA1 PRO 120 HD3 -0.04 0.10 -0.06 -0.04 3.65 3.61 1n1aA1 LYS 121 H -0.09 0.23 -0.06 -0.55 8.42 7.95 1n1aA1 LYS 121 HA -0.04 0.06 0.49 -0.75 4.32 4.07 1n1aA1 LYS 121 HB2 -0.09 0.04 0.07 -0.04 1.87 1.85 1n1aA1 LYS 121 HB3 -0.03 -0.04 0.02 -0.04 1.79 1.71 1n1aA1 LYS 121 HG2 0.02 -0.02 0.07 -0.04 1.46 1.49 1n1aA1 LYS 121 HG3 -0.02 -0.05 0.06 -0.04 1.46 1.41 1n1aA1 LYS 121 HD2 0.02 -0.04 0.06 -0.04 1.69 1.69 1n1aA1 LYS 121 HD3 0.09 0.31 0.17 -0.04 1.68 2.21 1n1aA1 LYS 121 HE2 0.01 -0.03 0.04 -0.04 2.99 2.98 1n1aA1 LYS 121 HE3 0.00 -0.04 0.04 -0.04 2.99 2.95 1n1aA1 ILE 122 H -0.21 0.81 -0.02 -0.55 8.25 8.28 1n1aA1 ILE 122 HA -0.22 0.22 0.98 -0.75 4.18 4.40 1n1aA1 ILE 122 HB -0.54 -0.13 0.06 -0.04 1.89 1.24 1n1aA1 ILE 122 HG12 -0.79 0.13 -0.31 -0.04 1.49 0.49 1n1aA1 ILE 122 HG13 -0.51 -0.04 -0.32 -0.04 1.21 0.30 1n1aA1 ILE 122 HG23 -0.27 0.03 -0.08 -0.04 0.93 0.57 1n1aA1 ILE 122 HD13 -1.04 -0.02 -0.12 -0.04 0.88 -0.35 1n1aA1 PRO 123 HA -0.06 0.10 0.30 -0.51 4.44 4.27 1n1aA1 PRO 123 HB2 -0.03 0.11 -0.10 -0.04 2.28 2.22 1n1aA1 PRO 123 HB3 -0.03 0.03 0.06 -0.04 2.02 2.04 1n1aA1 PRO 123 HG2 -0.03 -0.01 0.01 -0.04 2.03 1.97 1n1aA1 PRO 123 HG3 -0.04 0.08 -0.03 -0.04 2.03 2.00 1n1aA1 PRO 123 HD2 -0.08 0.02 0.07 -0.04 3.68 3.65 1n1aA1 PRO 123 HD3 -0.11 0.26 0.18 -0.04 3.65 3.94 1n1aA1 PRO 124 HA -0.00 0.04 0.37 -0.51 4.44 4.33 1n1aA1 PRO 124 HB2 -0.00 -0.07 0.01 -0.04 2.28 2.18 1n1aA1 PRO 124 HB3 -0.00 0.54 0.14 -0.04 2.02 2.65 1n1aA1 PRO 124 HG2 -0.01 -0.01 0.05 -0.04 2.03 2.02 1n1aA1 PRO 124 HG3 -0.02 0.13 -0.09 -0.04 2.03 2.01 1n1aA1 PRO 124 HD2 -0.02 0.08 0.17 -0.04 3.68 3.86 1n1aA1 PRO 124 HD3 -0.03 0.08 0.14 -0.04 3.65 3.81 1n1aA1 ASN 125 H 0.02 0.77 0.24 -0.55 8.53 9.02 1n1aA1 ASN 125 HA 0.03 -0.12 0.23 -0.75 4.76 4.14 1n1aA1 ASN 125 HB2 0.01 0.23 -0.01 -0.04 2.88 3.07 1n1aA1 ASN 125 HB3 0.02 -0.06 0.13 -0.04 2.79 2.84 1n1aA1 ASN 125 HD21 0.00 -0.01 -0.06 -0.04 7.03 6.92 1n1aA1 ASN 125 HD22 0.01 0.07 -0.12 -0.04 7.74 7.66 1n1aA1 ALA 126 H 0.04 0.13 -0.08 -0.55 8.40 7.94 1n1aA1 ALA 126 HA 0.02 0.15 0.69 -0.75 4.34 4.45 1n1aA1 ALA 126 HB3 -0.01 0.02 -0.08 -0.04 1.41 1.29 1n1aA1 THR 127 H 0.05 0.17 0.22 -0.55 8.28 8.17 1n1aA1 THR 127 HA 0.10 0.21 0.73 -0.75 4.39 4.67 1n1aA1 THR 127 HB 0.05 -0.06 0.21 -0.04 4.32 4.48 1n1aA1 THR 127 HG23 0.07 0.01 -0.21 -0.04 1.22 1.05 1n1aA1 LEU 128 H 0.15 0.49 0.32 -0.55 8.37 8.78 1n1aA1 LEU 128 HA 0.12 0.23 1.11 -0.75 4.35 5.05 1n1aA1 LEU 128 HB2 0.26 -0.09 -0.08 -0.04 1.64 1.69 1n1aA1 LEU 128 HB3 0.11 0.09 0.05 -0.04 1.64 1.86 1n1aA1 LEU 128 HG 0.15 0.11 -0.18 -0.04 1.64 1.67 1n1aA1 LEU 128 HD13 0.38 -0.03 -0.08 -0.04 0.93 1.16 1n1aA1 LEU 128 HD23 -0.13 0.01 -0.18 -0.04 0.89 0.54 1n1aA1 VAL 129 H 0.11 0.64 0.32 -0.55 8.24 8.77 1n1aA1 VAL 129 HA 0.15 0.37 1.17 -0.75 4.13 5.08 1n1aA1 VAL 129 HB 0.16 -0.03 0.02 -0.04 2.12 2.23 1n1aA1 VAL 129 HG13 0.05 0.01 -0.18 -0.04 0.97 0.81 1n1aA1 VAL 129 HG23 0.07 -0.02 -0.24 -0.04 0.95 0.72 1n1aA1 PHE 130 H 0.27 0.59 0.39 -0.55 8.34 9.04 1n1aA1 PHE 130 HA 0.16 0.35 1.28 -0.75 4.62 5.66 1n1aA1 PHE 130 HB2 0.07 -0.03 0.08 -0.04 3.15 3.23 1n1aA1 PHE 130 HB3 0.03 0.00 -0.13 -0.04 3.06 2.92 1n1aA1 PHE 130 HD2 0.33 0.05 -0.17 -0.04 7.28 7.44 1n1aA1 PHE 130 HE2 0.28 -0.03 -0.15 -0.04 7.38 7.44 1n1aA1 PHE 130 HZ 0.41 0.01 -0.11 -0.04 7.32 7.59 1n1aA1 GLU 131 H 0.21 0.42 0.36 -0.55 8.60 9.04 1n1aA1 GLU 131 HA 0.18 0.41 1.10 -0.75 4.29 5.23 1n1aA1 GLU 131 HB2 0.03 0.03 0.06 -0.04 2.09 2.18 1n1aA1 GLU 131 HB3 0.23 -0.10 0.23 -0.04 1.99 2.31 1n1aA1 GLU 131 HG2 0.23 -0.06 -0.27 -0.04 2.34 2.19 1n1aA1 GLU 131 HG3 0.41 0.09 -0.03 -0.04 2.34 2.77 1n1aA1 VAL 132 H 0.12 0.57 0.30 -0.55 8.24 8.68 1n1aA1 VAL 132 HA 0.11 0.24 1.11 -0.75 4.13 4.84 1n1aA1 VAL 132 HB -0.15 -0.01 -0.01 -0.04 2.12 1.91 1n1aA1 VAL 132 HG13 -0.22 -0.00 -0.20 -0.04 0.97 0.51 1n1aA1 VAL 132 HG23 -0.49 -0.02 -0.29 -0.04 0.95 0.11 1n1aA1 GLU 133 H 0.17 0.54 0.39 -0.55 8.60 9.15 1n1aA1 GLU 133 HA -0.02 0.36 1.09 -0.75 4.29 4.96 1n1aA1 GLU 133 HB2 0.06 -0.03 -0.03 -0.04 2.09 2.05 1n1aA1 GLU 133 HB3 0.11 -0.11 0.13 -0.04 1.99 2.09 1n1aA1 GLU 133 HG2 -0.55 0.03 -0.28 -0.04 2.34 1.50 1n1aA1 GLU 133 HG3 -0.17 0.09 -0.16 -0.04 2.34 2.05 1n1aA1 LEU 134 H -0.07 0.62 0.21 -0.55 8.37 8.59 1n1aA1 LEU 134 HA 0.11 0.13 0.91 -0.75 4.35 4.73 1n1aA1 LEU 134 HB2 0.02 -0.00 -0.01 -0.04 1.64 1.60 1n1aA1 LEU 134 HB3 0.00 0.08 0.19 -0.04 1.64 1.86 1n1aA1 LEU 134 HG 0.13 -0.12 -0.32 -0.04 1.64 1.29 1n1aA1 LEU 134 HD13 0.14 0.01 0.01 -0.04 0.93 1.05 1n1aA1 LEU 134 HD23 0.05 0.01 -0.38 -0.04 0.89 0.53 1n1aA1 PHE 135 H 0.33 0.62 0.44 -0.55 8.34 9.17 1n1aA1 PHE 135 HA 0.07 0.13 0.92 -0.75 4.62 4.99 1n1aA1 PHE 135 HB2 0.10 0.09 0.04 -0.04 3.15 3.34 1n1aA1 PHE 135 HB3 0.03 -0.03 -0.07 -0.04 3.06 2.95 1n1aA1 PHE 135 HD2 0.07 -0.01 -0.05 -0.04 7.28 7.25 1n1aA1 PHE 135 HE2 0.20 -0.04 -0.05 -0.04 7.38 7.45 1n1aA1 PHE 135 HZ 0.20 -0.00 -0.07 -0.04 7.32 7.40 1n1aA1 GLU 136 H 0.32 0.43 0.36 -0.55 8.60 9.16 1n1aA1 GLU 136 HA 0.13 0.07 0.40 -0.75 4.29 4.13 1n1aA1 GLU 136 HB2 -0.05 0.01 0.18 -0.04 2.09 2.19 1n1aA1 GLU 136 HB3 0.04 0.04 -0.42 -0.04 1.99 1.61 1n1aA1 GLU 136 HG2 -0.06 -0.07 -0.23 -0.04 2.34 1.93 1n1aA1 GLU 136 HG3 0.01 0.03 -0.25 -0.04 2.34 2.09 1n1aA1 PHE 137 H -0.20 0.32 0.22 -0.55 8.34 8.13 1n1aA1 PHE 137 HA 0.19 0.29 0.74 -0.75 4.62 5.09 1n1aA1 PHE 137 HB2 -0.01 0.04 -0.08 -0.04 3.15 3.05 1n1aA1 PHE 137 HB3 0.02 0.02 -0.13 -0.04 3.06 2.93 1n1aA1 PHE 137 HD2 0.01 -0.02 -0.35 -0.04 7.28 6.88 1n1aA1 PHE 137 HE2 0.00 -0.01 -0.26 -0.04 7.38 7.08 1n1aA1 PHE 137 HZ 0.00 0.00 -0.18 -0.04 7.32 7.10 1n1aA1 LYS 138 H 0.21 0.59 0.30 -0.55 8.42 8.97 1n1aA1 LYS 138 HA -0.06 0.16 1.01 -0.75 4.32 4.67 1n1aA1 LYS 138 HB2 0.07 -0.01 -0.08 -0.04 1.87 1.80 1n1aA1 LYS 138 HB3 0.10 0.01 0.10 -0.04 1.79 1.95 1n1aA1 LYS 138 HG2 0.00 -0.01 0.02 -0.04 1.46 1.43 1n1aA1 LYS 138 HG3 0.01 0.08 0.02 -0.04 1.46 1.53 1n1aA1 LYS 138 HD2 -0.12 0.06 0.27 -0.04 1.69 1.86 1n1aA1 LYS 138 HD3 -0.08 -0.00 0.07 -0.04 1.68 1.62 1n1aA1 LYS 138 HE2 -0.07 -0.00 0.06 -0.04 2.99 2.94 1n1aA1 LYS 138 HE3 -0.03 0.02 0.04 -0.04 2.99 2.98 1n1aA1 GLY 139 H 0.05 0.13 0.11 -0.55 8.43 8.17 1n1aA1 GLY 139 HA2 0.13 -0.04 0.34 -0.51 4.01 3.93 1n1aA1 GLY 139 HA3 0.07 0.07 0.31 -0.51 4.01 3.95 1n1aA1 GLU 140 H 0.05 0.08 0.01 -0.55 8.60 8.19 1n1aA1 GLU 140 HA 0.02 0.22 0.19 -0.75 4.29 3.97 1n1aA1 GLU 140 HB2 0.02 -0.04 0.02 -0.04 2.09 2.05 1n1aA1 GLU 140 HB3 0.01 0.02 0.06 -0.04 1.99 2.04 1n1aA1 GLU 140 HG2 0.01 0.06 -0.28 -0.04 2.34 2.09 1n1aA1 GLU 140 HG3 0.01 -0.00 -0.01 -0.04 2.34 2.30