============================================================================= 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. PHE 10 1.000 -8.205 -1.764 2.261 -99.200 -91.000 HIS 17 0.900 -2.172 1.417 4.666 -99.200 -91.000 TYR 38 0.840 -9.634 6.535 -5.000 -99.200 -91.000 TYR 48 0.840 -2.840 8.676 -1.418 -99.200 -91.000 PHE 51 1.000 1.740 8.053 6.205 -99.200 -91.000 TYR 53 0.840 4.511 7.952 2.254 -99.200 -91.000 PHE 65 1.000 7.825 -0.030 -5.766 -99.200 -91.000 TRP 67 1.040 3.468 1.251 -3.639 -99.200 -91.000 TRP6 67 1.020 4.497 -0.701 -2.698 -99.200 -91.000 TYR 75 0.840 5.066 -2.789 1.658 -99.200 -91.000 PHE 82 1.000 8.508 -5.641 -3.770 -99.200 -91.000 PHE 98 1.000 -0.382 -6.400 9.487 -99.200 -91.000 TYR 110 0.840 -11.314 -3.438 -2.205 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c2nA17 GLY 1 HA2 0.02 -0.16 0.01 -0.51 4.01 3.37 1c2nA17 GLY 1 HA3 0.03 0.12 -0.11 -0.51 4.01 3.54 1c2nA17 ASP 2 H 0.02 0.08 0.04 -0.55 8.40 8.00 1c2nA17 ASP 2 HA 0.02 0.20 0.66 -0.75 4.63 4.76 1c2nA17 ASP 2 HB2 0.01 0.14 0.12 -0.04 2.71 2.94 1c2nA17 ASP 2 HB3 0.01 -0.06 0.24 -0.04 2.70 2.85 1c2nA17 ALA 3 H 0.04 0.47 0.20 -0.55 8.40 8.56 1c2nA17 ALA 3 HA 0.12 0.11 0.28 -0.75 4.34 4.10 1c2nA17 ALA 3 HB3 0.10 0.06 -0.00 -0.04 1.41 1.53 1c2nA17 ALA 4 H 0.02 0.08 -0.33 -0.55 8.40 7.62 1c2nA17 ALA 4 HA -0.04 0.15 0.48 -0.75 4.34 4.17 1c2nA17 ALA 4 HB3 -0.01 0.03 0.03 -0.04 1.41 1.43 1c2nA17 LYS 5 H -0.01 0.09 -0.14 -0.55 8.42 7.81 1c2nA17 LYS 5 HA -0.03 0.09 0.51 -0.75 4.32 4.14 1c2nA17 LYS 5 HB2 0.00 0.07 0.19 -0.04 1.87 2.09 1c2nA17 LYS 5 HB3 -0.01 -0.01 0.05 -0.04 1.79 1.79 1c2nA17 LYS 5 HG2 -0.00 -0.05 0.08 -0.04 1.46 1.45 1c2nA17 LYS 5 HG3 -0.00 0.02 0.07 -0.04 1.46 1.51 1c2nA17 LYS 5 HD2 -0.01 0.01 0.01 -0.04 1.69 1.65 1c2nA17 LYS 5 HD3 -0.01 0.05 0.02 -0.04 1.68 1.70 1c2nA17 LYS 5 HE2 -0.00 -0.00 0.03 -0.04 2.99 2.97 1c2nA17 LYS 5 HE3 -0.01 -0.04 0.06 -0.04 2.99 2.96 1c2nA17 GLY 6 H -0.00 0.58 -0.26 -0.55 8.43 8.20 1c2nA17 GLY 6 HA2 0.03 -0.09 0.04 -0.51 4.01 3.47 1c2nA17 GLY 6 HA3 0.06 0.21 -0.10 -0.51 4.01 3.68 1c2nA17 GLU 7 H -0.32 0.61 -0.16 -0.55 8.60 8.19 1c2nA17 GLU 7 HA -1.37 0.00 0.32 -0.75 4.29 2.49 1c2nA17 GLU 7 HB2 -0.81 0.03 0.12 -0.04 2.09 1.39 1c2nA17 GLU 7 HB3 -0.29 0.08 0.17 -0.04 1.99 1.90 1c2nA17 GLU 7 HG2 -0.20 0.02 -0.19 -0.04 2.34 1.92 1c2nA17 GLU 7 HG3 -0.52 -0.03 -0.01 -0.04 2.34 1.74 1c2nA17 LYS 8 H -0.14 0.54 -0.13 -0.55 8.42 8.14 1c2nA17 LYS 8 HA -0.06 0.07 0.42 -0.75 4.32 4.00 1c2nA17 LYS 8 HB2 -0.05 0.03 0.20 -0.04 1.87 2.02 1c2nA17 LYS 8 HB3 -0.03 -0.02 0.06 -0.04 1.79 1.76 1c2nA17 LYS 8 HG2 -0.04 0.01 0.03 -0.04 1.46 1.41 1c2nA17 LYS 8 HG3 -0.06 0.09 0.06 -0.04 1.46 1.50 1c2nA17 LYS 8 HD2 -0.02 -0.00 0.00 -0.04 1.69 1.63 1c2nA17 LYS 8 HD3 -0.03 -0.00 -0.02 -0.04 1.68 1.59 1c2nA17 LYS 8 HE2 -0.03 -0.02 0.00 -0.04 2.99 2.91 1c2nA17 LYS 8 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.88 1c2nA17 GLU 9 H -0.05 0.70 -0.11 -0.55 8.60 8.59 1c2nA17 GLU 9 HA -0.02 0.01 0.27 -0.75 4.29 3.80 1c2nA17 GLU 9 HB2 -0.01 0.03 0.06 -0.04 2.09 2.14 1c2nA17 GLU 9 HB3 0.01 0.06 0.07 -0.04 1.99 2.09 1c2nA17 GLU 9 HG2 0.01 -0.16 -0.03 -0.04 2.34 2.11 1c2nA17 GLU 9 HG3 -0.01 -0.02 -0.04 -0.04 2.34 2.24 1c2nA17 PHE 10 H 0.04 0.57 -0.38 -0.55 8.34 8.02 1c2nA17 PHE 10 HA -0.01 -0.14 0.29 -0.75 4.62 4.01 1c2nA17 PHE 10 HB2 -0.12 0.07 0.09 -0.04 3.15 3.15 1c2nA17 PHE 10 HB3 -0.09 0.21 0.06 -0.04 3.06 3.19 1c2nA17 PHE 10 HD2 0.10 0.05 -0.10 -0.04 7.28 7.28 1c2nA17 PHE 10 HE2 0.00 0.01 -0.18 -0.04 7.38 7.17 1c2nA17 PHE 10 HZ -0.03 0.03 -0.20 -0.04 7.32 7.09 1c2nA17 ASN 11 H 0.00 0.61 -0.49 -0.55 8.53 8.11 1c2nA17 ASN 11 HA 0.00 0.03 0.39 -0.75 4.76 4.42 1c2nA17 ASN 11 HB2 -0.02 0.09 0.10 -0.04 2.88 3.00 1c2nA17 ASN 11 HB3 -0.03 -0.04 0.02 -0.04 2.79 2.70 1c2nA17 ASN 11 HD21 -0.01 0.53 0.25 -0.04 7.03 7.77 1c2nA17 ASN 11 HD22 -0.00 -0.08 0.04 -0.04 7.74 7.66 1c2nA17 LYS 12 H -0.11 0.62 -0.22 -0.55 8.42 8.15 1c2nA17 LYS 12 HA -0.13 0.08 0.55 -0.75 4.32 4.07 1c2nA17 LYS 12 HB2 -0.09 -0.02 0.13 -0.04 1.87 1.85 1c2nA17 LYS 12 HB3 -0.05 -0.03 0.02 -0.04 1.79 1.69 1c2nA17 LYS 12 HG2 -0.04 0.10 0.10 -0.04 1.46 1.58 1c2nA17 LYS 12 HG3 0.01 -0.08 0.03 -0.04 1.46 1.38 1c2nA17 LYS 12 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.61 1c2nA17 LYS 12 HD3 -0.02 0.01 0.01 -0.04 1.68 1.64 1c2nA17 LYS 12 HE2 -0.05 0.02 -0.31 -0.04 2.99 2.61 1c2nA17 LYS 12 HE3 -0.02 -0.01 -0.08 -0.04 2.99 2.84 1c2nA17 CYS 13 H -0.38 0.15 -0.07 -0.55 8.50 7.65 1c2nA17 CYS 13 HA -0.30 -0.00 0.20 -0.75 4.58 3.72 1c2nA17 CYS 13 HB2 -2.19 0.16 0.15 -0.04 2.97 1.05 1c2nA17 CYS 13 HB3 -0.99 -0.03 -0.01 -0.04 2.97 1.89 1c2nA17 LYS 14 H -0.47 0.70 -0.19 -0.55 8.42 7.91 1c2nA17 LYS 14 HA 0.02 0.14 0.25 -0.75 4.32 3.97 1c2nA17 LYS 14 HB2 0.07 0.01 0.00 -0.04 1.87 1.91 1c2nA17 LYS 14 HB3 -0.05 0.23 0.02 -0.04 1.79 1.95 1c2nA17 LYS 14 HG2 0.02 -0.02 -0.05 -0.04 1.46 1.37 1c2nA17 LYS 14 HG3 0.11 -0.10 0.01 -0.04 1.46 1.45 1c2nA17 LYS 14 HD2 0.09 -0.06 -0.06 -0.04 1.69 1.63 1c2nA17 LYS 14 HD3 0.02 0.00 -0.02 -0.04 1.68 1.64 1c2nA17 LYS 14 HE2 0.06 0.18 -0.20 -0.04 2.99 2.99 1c2nA17 LYS 14 HE3 0.03 -0.05 -0.02 -0.04 2.99 2.91 1c2nA17 THR 15 H -0.18 0.54 -0.49 -0.55 8.28 7.61 1c2nA17 THR 15 HA -0.09 0.01 0.46 -0.75 4.39 4.01 1c2nA17 THR 15 HB -0.27 0.01 0.07 -0.04 4.32 4.09 1c2nA17 THR 15 HG23 -0.14 -0.04 0.03 -0.04 1.22 1.04 1c2nA17 CYS 16 H -0.15 0.48 -0.12 -0.55 8.50 8.17 1c2nA17 CYS 16 HA -0.13 0.07 0.86 -0.75 4.58 4.63 1c2nA17 CYS 16 HB2 -0.21 0.05 -0.00 -0.04 2.97 2.77 1c2nA17 CYS 16 HB3 -0.31 -0.10 -0.13 -0.04 2.97 2.39 1c2nA17 HIS 17 H -0.02 0.50 0.12 -0.55 8.41 8.47 1c2nA17 HIS 17 HA -0.06 0.35 0.60 -0.75 4.63 4.77 1c2nA17 HIS 17 HB2 -0.09 -0.09 -0.24 -0.04 3.26 2.80 1c2nA17 HIS 17 HB3 0.03 -0.06 0.08 -0.04 3.20 3.20 1c2nA17 HIS 17 HD2 -0.15 0.04 -0.03 -0.04 6.97 6.79 1c2nA17 HIS 17 HE1 -0.15 -0.05 -0.10 -0.04 7.75 7.41 1c2nA17 SER 18 H 0.17 0.25 0.22 -0.55 8.46 8.56 1c2nA17 SER 18 HA 0.23 0.10 0.59 -0.75 4.49 4.65 1c2nA17 SER 18 HB2 0.06 0.45 -0.48 -0.04 3.95 3.93 1c2nA17 SER 18 HB3 0.04 0.02 -0.17 -0.04 3.93 3.78 1c2nA17 ILE 19 H 0.06 0.17 0.06 -0.55 8.25 7.99 1c2nA17 ILE 19 HA 0.04 -0.01 0.72 -0.75 4.18 4.17 1c2nA17 ILE 19 HB -0.13 -0.02 0.02 -0.04 1.89 1.72 1c2nA17 ILE 19 HG12 -0.12 0.03 -0.05 -0.04 1.49 1.32 1c2nA17 ILE 19 HG13 -0.13 0.07 -0.14 -0.04 1.21 0.97 1c2nA17 ILE 19 HG23 -0.04 0.02 -0.08 -0.04 0.93 0.80 1c2nA17 ILE 19 HD13 -0.90 0.01 -0.14 -0.04 0.88 -0.19 1c2nA17 ILE 20 H 0.01 0.17 0.15 -0.55 8.25 8.04 1c2nA17 ILE 20 HA -0.09 0.05 0.86 -0.75 4.18 4.24 1c2nA17 ILE 20 HB -0.01 -0.06 -0.00 -0.04 1.89 1.78 1c2nA17 ILE 20 HG12 -0.03 0.04 -0.05 -0.04 1.49 1.41 1c2nA17 ILE 20 HG13 -0.09 -0.04 -0.19 -0.04 1.21 0.85 1c2nA17 ILE 20 HG23 -0.05 0.04 -0.12 -0.04 0.93 0.75 1c2nA17 ILE 20 HD13 -0.01 0.02 -0.05 -0.04 0.88 0.79 1c2nA17 ALA 21 H -0.17 0.59 0.15 -0.55 8.40 8.43 1c2nA17 ALA 21 HA -0.40 0.21 0.69 -0.75 4.34 4.09 1c2nA17 ALA 21 HB3 -0.12 -0.05 0.11 -0.04 1.41 1.31 1c2nA17 PRO 22 HA -0.13 0.13 0.26 -0.51 4.44 4.19 1c2nA17 PRO 22 HB2 0.01 0.02 0.04 -0.04 2.28 2.31 1c2nA17 PRO 22 HB3 0.11 0.08 0.12 -0.04 2.02 2.29 1c2nA17 PRO 22 HG2 -0.03 -0.07 0.13 -0.04 2.03 2.02 1c2nA17 PRO 22 HG3 0.05 0.08 0.12 -0.04 2.03 2.24 1c2nA17 PRO 22 HD2 -0.13 0.02 0.26 -0.04 3.68 3.79 1c2nA17 PRO 22 HD3 -0.24 0.38 0.26 -0.04 3.65 4.01 1c2nA17 ASP 23 H -0.08 0.08 -0.22 -0.55 8.40 7.63 1c2nA17 ASP 23 HA -0.03 0.14 0.44 -0.75 4.63 4.43 1c2nA17 ASP 23 HB2 -0.02 0.04 0.08 -0.04 2.71 2.76 1c2nA17 ASP 23 HB3 -0.03 0.02 0.06 -0.04 2.70 2.72 1c2nA17 GLY 24 H -0.10 0.51 -0.56 -0.55 8.43 7.74 1c2nA17 GLY 24 HA2 -0.05 0.07 0.21 -0.51 4.01 3.74 1c2nA17 GLY 24 HA3 -0.03 0.16 0.57 -0.51 4.01 4.20 1c2nA17 THR 25 H -0.06 0.04 -0.23 -0.55 8.28 7.49 1c2nA17 THR 25 HA -0.03 0.10 0.42 -0.75 4.39 4.13 1c2nA17 THR 25 HB -0.05 -0.07 0.07 -0.04 4.32 4.23 1c2nA17 THR 25 HG23 -0.02 0.02 -0.16 -0.04 1.22 1.03 1c2nA17 GLU 26 H -0.02 0.19 0.19 -0.55 8.60 8.42 1c2nA17 GLU 26 HA -0.03 0.01 0.57 -0.75 4.29 4.09 1c2nA17 GLU 26 HB2 -0.01 0.04 0.21 -0.04 2.09 2.30 1c2nA17 GLU 26 HB3 -0.00 -0.06 0.12 -0.04 1.99 2.01 1c2nA17 GLU 26 HG2 -0.01 0.04 0.06 -0.04 2.34 2.39 1c2nA17 GLU 26 HG3 -0.01 0.01 0.14 -0.04 2.34 2.44 1c2nA17 ILE 27 H -0.05 0.33 0.34 -0.55 8.25 8.31 1c2nA17 ILE 27 HA -0.01 0.05 0.31 -0.75 4.18 3.78 1c2nA17 ILE 27 HB -0.04 -0.02 0.00 -0.04 1.89 1.80 1c2nA17 ILE 27 HG12 -0.09 0.05 0.02 -0.04 1.49 1.43 1c2nA17 ILE 27 HG13 -0.06 0.03 -0.06 -0.04 1.21 1.08 1c2nA17 ILE 27 HG23 0.00 0.00 -0.14 -0.04 0.93 0.76 1c2nA17 ILE 27 HD13 -0.03 -0.02 -0.08 -0.04 0.88 0.71 1c2nA17 VAL 28 H -0.00 0.45 0.16 -0.55 8.24 8.30 1c2nA17 VAL 28 HA 0.04 0.19 0.72 -0.75 4.13 4.32 1c2nA17 VAL 28 HB 0.06 -0.21 0.20 -0.04 2.12 2.12 1c2nA17 VAL 28 HG13 0.23 0.02 -0.12 -0.04 0.97 1.05 1c2nA17 VAL 28 HG23 -0.02 0.00 -0.06 -0.04 0.95 0.84 1c2nA17 LYS 29 H 0.02 -0.02 -0.08 -0.55 8.42 7.78 1c2nA17 LYS 29 HA 0.02 -0.02 0.29 -0.75 4.32 3.85 1c2nA17 LYS 29 HB2 0.01 0.11 -0.17 -0.04 1.87 1.78 1c2nA17 LYS 29 HB3 0.02 0.17 -0.00 -0.04 1.79 1.93 1c2nA17 LYS 29 HG2 0.01 0.02 0.11 -0.04 1.46 1.56 1c2nA17 LYS 29 HG3 0.01 -0.04 0.06 -0.04 1.46 1.45 1c2nA17 LYS 29 HD2 0.00 -0.04 0.02 -0.04 1.69 1.64 1c2nA17 LYS 29 HD3 0.00 -0.04 0.04 -0.04 1.68 1.64 1c2nA17 LYS 29 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 1c2nA17 LYS 29 HE3 0.00 -0.06 0.01 -0.04 2.99 2.90 1c2nA17 GLY 30 H 0.06 -0.24 -0.08 -0.55 8.43 7.63 1c2nA17 GLY 30 HA2 0.04 0.13 0.61 -0.51 4.01 4.28 1c2nA17 GLY 30 HA3 0.09 0.13 0.45 -0.51 4.01 4.17 1c2nA17 ALA 31 H -0.00 0.64 0.12 -0.55 8.40 8.61 1c2nA17 ALA 31 HA -0.01 0.03 0.38 -0.75 4.34 3.99 1c2nA17 ALA 31 HB3 -0.05 -0.06 -0.03 -0.04 1.41 1.23 1c2nA17 LYS 32 H -0.01 0.08 0.04 -0.55 8.42 7.97 1c2nA17 LYS 32 HA -0.01 0.29 0.63 -0.75 4.32 4.48 1c2nA17 LYS 32 HB2 0.02 -0.05 0.04 -0.04 1.87 1.83 1c2nA17 LYS 32 HB3 0.06 0.01 0.14 -0.04 1.79 1.95 1c2nA17 LYS 32 HG2 0.03 -0.05 -0.07 -0.04 1.46 1.33 1c2nA17 LYS 32 HG3 0.02 0.07 -0.16 -0.04 1.46 1.34 1c2nA17 LYS 32 HD2 0.01 0.03 -0.48 -0.04 1.69 1.21 1c2nA17 LYS 32 HD3 0.01 -0.06 -0.12 -0.04 1.68 1.48 1c2nA17 LYS 32 HE2 0.02 -0.07 -0.10 -0.04 2.99 2.80 1c2nA17 LYS 32 HE3 0.02 -0.08 -0.20 -0.04 2.99 2.69 1c2nA17 THR 33 H -0.07 0.44 0.08 -0.55 8.28 8.18 1c2nA17 THR 33 HA 0.03 0.04 0.66 -0.75 4.39 4.36 1c2nA17 THR 33 HB -0.11 -0.04 0.11 -0.04 4.32 4.24 1c2nA17 THR 33 HG23 -0.02 -0.02 0.03 -0.04 1.22 1.17 1c2nA17 GLY 34 H -0.29 0.64 -0.10 -0.55 8.43 8.13 1c2nA17 GLY 34 HA2 -0.37 0.10 0.59 -0.51 4.01 3.82 1c2nA17 GLY 34 HA3 -0.95 -0.08 0.12 -0.51 4.01 2.59 1c2nA17 PRO 35 HA -0.39 0.16 0.26 -0.51 4.44 3.97 1c2nA17 PRO 35 HB2 -0.21 -0.02 -0.25 -0.04 2.28 1.76 1c2nA17 PRO 35 HB3 -0.29 0.08 0.00 -0.04 2.02 1.77 1c2nA17 PRO 35 HG2 -0.14 -0.05 -0.04 -0.04 2.03 1.76 1c2nA17 PRO 35 HG3 -1.53 0.10 -0.05 -0.04 2.03 0.51 1c2nA17 PRO 35 HD2 -0.27 0.02 0.06 -0.04 3.68 3.45 1c2nA17 PRO 35 HD3 -1.70 0.15 0.04 -0.04 3.65 2.10 1c2nA17 ASN 36 H -0.53 0.20 0.07 -0.55 8.53 7.73 1c2nA17 ASN 36 HA -0.07 0.06 0.68 -0.75 4.76 4.67 1c2nA17 ASN 36 HB2 -0.10 0.08 0.03 -0.04 2.88 2.85 1c2nA17 ASN 36 HB3 -0.45 0.07 0.12 -0.04 2.79 2.48 1c2nA17 ASN 36 HD21 0.01 0.15 -0.18 -0.04 7.03 6.96 1c2nA17 ASN 36 HD22 0.01 -0.21 -0.43 -0.04 7.74 7.07 1c2nA17 LEU 37 H 0.00 0.63 0.31 -0.55 8.37 8.77 1c2nA17 LEU 37 HA -0.15 0.13 0.52 -0.75 4.35 4.10 1c2nA17 LEU 37 HB2 0.07 0.04 0.03 -0.04 1.64 1.74 1c2nA17 LEU 37 HB3 -0.11 -0.10 0.09 -0.04 1.64 1.47 1c2nA17 LEU 37 HG -0.16 0.14 -0.08 -0.04 1.64 1.50 1c2nA17 LEU 37 HD13 -0.49 -0.02 -0.08 -0.04 0.93 0.31 1c2nA17 LEU 37 HD23 -0.34 -0.01 -0.20 -0.04 0.89 0.30 1c2nA17 TYR 38 H 0.06 0.05 -0.23 -0.55 8.29 7.62 1c2nA17 TYR 38 HA -0.11 0.03 0.51 -0.75 4.56 4.24 1c2nA17 TYR 38 HB2 -0.06 -0.16 0.23 -0.04 3.06 3.02 1c2nA17 TYR 38 HB3 0.03 -0.05 0.16 -0.04 2.98 3.08 1c2nA17 TYR 38 HD2 0.01 -0.08 -0.03 -0.04 7.15 7.01 1c2nA17 TYR 38 HE2 -0.02 0.06 0.05 -0.04 6.85 6.90 1c2nA17 GLY 39 H -0.39 0.16 0.24 -0.55 8.43 7.89 1c2nA17 GLY 39 HA2 -0.30 0.05 0.29 -0.51 4.01 3.54 1c2nA17 GLY 39 HA3 -0.26 0.12 0.45 -0.51 4.01 3.82 1c2nA17 VAL 40 H -0.08 0.56 -0.10 -0.55 8.24 8.06 1c2nA17 VAL 40 HA 0.09 0.10 0.36 -0.75 4.13 3.92 1c2nA17 VAL 40 HB -0.13 0.10 0.10 -0.04 2.12 2.15 1c2nA17 VAL 40 HG13 -0.18 -0.05 -0.12 -0.04 0.97 0.58 1c2nA17 VAL 40 HG23 -0.34 -0.02 -0.05 -0.04 0.95 0.50 1c2nA17 VAL 41 H -0.09 0.09 -0.21 -0.55 8.24 7.49 1c2nA17 VAL 41 HA 0.02 0.03 0.34 -0.75 4.13 3.77 1c2nA17 VAL 41 HB -0.08 0.09 0.10 -0.04 2.12 2.19 1c2nA17 VAL 41 HG13 -0.02 -0.03 -0.03 -0.04 0.97 0.85 1c2nA17 VAL 41 HG23 -0.07 -0.02 -0.18 -0.04 0.95 0.64 1c2nA17 GLY 42 H 0.04 0.63 0.42 -0.55 8.43 8.98 1c2nA17 GLY 42 HA2 -0.02 -0.06 0.33 -0.51 4.01 3.74 1c2nA17 GLY 42 HA3 -0.03 0.12 0.69 -0.51 4.01 4.29 1c2nA17 ARG 43 H 0.04 0.59 -0.07 -0.55 8.46 8.46 1c2nA17 ARG 43 HA -0.02 0.04 0.42 -0.75 4.34 4.02 1c2nA17 ARG 43 HB2 0.05 0.14 0.05 -0.04 1.90 2.09 1c2nA17 ARG 43 HB3 0.17 0.01 0.17 -0.04 1.80 2.11 1c2nA17 ARG 43 HG2 0.12 0.09 -0.46 -0.04 1.67 1.39 1c2nA17 ARG 43 HG3 0.02 -0.06 -0.09 -0.04 1.67 1.50 1c2nA17 ARG 43 HD2 0.33 -0.05 -0.07 -0.04 3.22 3.39 1c2nA17 ARG 43 HD3 0.20 -0.16 -0.11 -0.04 3.22 3.11 1c2nA17 THR 44 H -0.05 0.15 0.14 -0.55 8.28 7.96 1c2nA17 THR 44 HA -0.21 0.20 0.43 -0.75 4.39 4.06 1c2nA17 THR 44 HB -0.06 -0.05 0.15 -0.04 4.32 4.32 1c2nA17 THR 44 HG23 -0.07 -0.04 -0.09 -0.04 1.22 0.98 1c2nA17 ALA 45 H -0.49 0.35 0.40 -0.55 8.40 8.11 1c2nA17 ALA 45 HA -0.63 -0.06 0.28 -0.75 4.34 3.18 1c2nA17 ALA 45 HB3 -0.14 0.05 -0.01 -0.04 1.41 1.27 1c2nA17 GLY 46 H -0.10 0.14 0.05 -0.55 8.43 7.96 1c2nA17 GLY 46 HA2 -0.53 0.03 0.32 -0.51 4.01 3.31 1c2nA17 GLY 46 HA3 -0.92 -0.10 0.30 -0.51 4.01 2.78 1c2nA17 THR 47 H -0.00 0.59 0.26 -0.55 8.28 8.58 1c2nA17 THR 47 HA 0.05 0.12 0.70 -0.75 4.39 4.50 1c2nA17 THR 47 HB 0.01 -0.07 0.07 -0.04 4.32 4.29 1c2nA17 THR 47 HG23 -0.04 -0.03 -0.20 -0.04 1.22 0.91 1c2nA17 TYR 48 H 0.51 0.00 0.04 -0.55 8.29 8.29 1c2nA17 TYR 48 HA 0.15 0.10 0.48 -0.75 4.56 4.53 1c2nA17 TYR 48 HB2 0.23 -0.08 0.11 -0.04 3.06 3.28 1c2nA17 TYR 48 HB3 0.20 -0.01 0.04 -0.04 2.98 3.17 1c2nA17 TYR 48 HD2 0.10 0.04 -0.06 -0.04 7.15 7.19 1c2nA17 TYR 48 HE2 0.06 -0.00 -0.12 -0.04 6.85 6.75 1c2nA17 PRO 49 HA 0.17 0.08 0.39 -0.51 4.44 4.57 1c2nA17 PRO 49 HB2 0.11 0.03 -0.08 -0.04 2.28 2.30 1c2nA17 PRO 49 HB3 0.08 -0.03 0.11 -0.04 2.02 2.14 1c2nA17 PRO 49 HG2 -0.02 0.02 0.07 -0.04 2.03 2.05 1c2nA17 PRO 49 HG3 0.01 0.07 0.10 -0.04 2.03 2.18 1c2nA17 PRO 49 HD2 -0.23 0.06 0.19 -0.04 3.68 3.66 1c2nA17 PRO 49 HD3 -0.14 0.24 0.28 -0.04 3.65 3.99 1c2nA17 GLU 50 H 0.11 0.09 0.11 -0.55 8.60 8.37 1c2nA17 GLU 50 HA 0.06 -0.02 0.26 -0.75 4.29 3.84 1c2nA17 GLU 50 HB2 0.14 0.14 0.01 -0.04 2.09 2.33 1c2nA17 GLU 50 HB3 0.07 -0.00 0.16 -0.04 1.99 2.18 1c2nA17 GLU 50 HG2 0.06 -0.01 0.04 -0.04 2.34 2.38 1c2nA17 GLU 50 HG3 0.09 -0.06 -0.12 -0.04 2.34 2.21 1c2nA17 PHE 51 H 0.13 0.12 -0.30 -0.55 8.34 7.74 1c2nA17 PHE 51 HA -0.10 0.09 0.57 -0.75 4.62 4.42 1c2nA17 PHE 51 HB2 -0.10 0.16 -0.46 -0.04 3.15 2.72 1c2nA17 PHE 51 HB3 -0.38 0.05 -0.09 -0.04 3.06 2.59 1c2nA17 PHE 51 HD2 -0.80 0.00 -0.31 -0.04 7.28 6.13 1c2nA17 PHE 51 HE2 -0.18 0.06 -0.36 -0.04 7.38 6.86 1c2nA17 PHE 51 HZ -0.12 0.15 0.02 -0.04 7.32 7.33 1c2nA17 LYS 52 H -0.58 0.20 -0.00 -0.55 8.42 7.49 1c2nA17 LYS 52 HA 0.01 0.08 0.63 -0.75 4.32 4.30 1c2nA17 LYS 52 HB2 -0.11 -0.03 0.08 -0.04 1.87 1.77 1c2nA17 LYS 52 HB3 -0.23 0.01 0.20 -0.04 1.79 1.73 1c2nA17 LYS 52 HG2 -0.04 -0.04 0.03 -0.04 1.46 1.37 1c2nA17 LYS 52 HG3 -0.03 0.03 -0.02 -0.04 1.46 1.40 1c2nA17 LYS 52 HD2 0.03 -0.04 -0.01 -0.04 1.69 1.63 1c2nA17 LYS 52 HD3 0.06 0.11 0.01 -0.04 1.68 1.82 1c2nA17 LYS 52 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1c2nA17 LYS 52 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.92 1c2nA17 TYR 53 H 0.40 0.31 0.11 -0.55 8.29 8.57 1c2nA17 TYR 53 HA 0.32 0.07 0.56 -0.75 4.56 4.76 1c2nA17 TYR 53 HB2 0.18 0.11 0.01 -0.04 3.06 3.31 1c2nA17 TYR 53 HB3 0.21 -0.26 0.19 -0.04 2.98 3.08 1c2nA17 TYR 53 HD2 0.22 -0.03 0.03 -0.04 7.15 7.34 1c2nA17 TYR 53 HE2 0.14 0.09 -0.14 -0.04 6.85 6.90 1c2nA17 LYS 54 H 0.35 0.03 0.19 -0.55 8.42 8.43 1c2nA17 LYS 54 HA 0.13 0.23 0.63 -0.75 4.32 4.55 1c2nA17 LYS 54 HB2 0.17 -0.08 0.12 -0.04 1.87 2.04 1c2nA17 LYS 54 HB3 0.11 -0.03 0.13 -0.04 1.79 1.96 1c2nA17 LYS 54 HG2 0.12 0.12 -0.02 -0.04 1.46 1.63 1c2nA17 LYS 54 HG3 0.19 -0.05 0.02 -0.04 1.46 1.58 1c2nA17 LYS 54 HD2 0.15 -0.10 -0.31 -0.04 1.69 1.39 1c2nA17 LYS 54 HD3 0.10 0.03 -0.11 -0.04 1.68 1.67 1c2nA17 LYS 54 HE2 0.09 0.05 -0.09 -0.04 2.99 3.00 1c2nA17 LYS 54 HE3 0.12 -0.03 -0.13 -0.04 2.99 2.91 1c2nA17 ASP 55 H 0.08 0.21 0.17 -0.55 8.40 8.32 1c2nA17 ASP 55 HA 0.06 0.14 0.30 -0.75 4.63 4.37 1c2nA17 ASP 55 HB2 0.05 0.06 0.12 -0.04 2.71 2.90 1c2nA17 ASP 55 HB3 0.05 -0.00 0.12 -0.04 2.70 2.82 1c2nA17 SER 56 H 0.07 0.08 -0.19 -0.55 8.46 7.88 1c2nA17 SER 56 HA 0.03 0.13 0.29 -0.75 4.49 4.18 1c2nA17 SER 56 HB2 0.06 0.04 -0.09 -0.04 3.95 3.92 1c2nA17 SER 56 HB3 0.05 0.07 0.09 -0.04 3.93 4.10 1c2nA17 ILE 57 H 0.09 0.11 -0.08 -0.55 8.25 7.82 1c2nA17 ILE 57 HA 0.04 0.08 0.39 -0.75 4.18 3.94 1c2nA17 ILE 57 HB 0.16 0.00 0.14 -0.04 1.89 2.15 1c2nA17 ILE 57 HG12 0.06 -0.17 0.10 -0.04 1.49 1.43 1c2nA17 ILE 57 HG13 0.16 0.03 0.07 -0.04 1.21 1.43 1c2nA17 ILE 57 HG23 0.09 0.06 0.08 -0.04 0.93 1.12 1c2nA17 ILE 57 HD13 0.32 0.01 0.02 -0.04 0.88 1.19 1c2nA17 VAL 58 H 0.02 0.24 -0.34 -0.55 8.24 7.62 1c2nA17 VAL 58 HA -0.08 0.14 0.41 -0.75 4.13 3.85 1c2nA17 VAL 58 HB 0.03 0.03 0.13 -0.04 2.12 2.27 1c2nA17 VAL 58 HG13 0.01 0.00 -0.07 -0.04 0.97 0.87 1c2nA17 VAL 58 HG23 0.03 0.04 0.03 -0.04 0.95 1.00 1c2nA17 ALA 59 H 0.01 0.62 -0.04 -0.55 8.40 8.44 1c2nA17 ALA 59 HA -0.01 0.01 0.37 -0.75 4.34 3.96 1c2nA17 ALA 59 HB3 -0.00 0.02 0.12 -0.04 1.41 1.50 1c2nA17 LEU 60 H -0.02 0.60 -0.15 -0.55 8.37 8.26 1c2nA17 LEU 60 HA -0.05 0.07 0.34 -0.75 4.35 3.95 1c2nA17 LEU 60 HB2 -0.07 0.03 0.05 -0.04 1.64 1.61 1c2nA17 LEU 60 HB3 -0.01 0.05 0.13 -0.04 1.64 1.77 1c2nA17 LEU 60 HG -0.02 -0.00 -0.19 -0.04 1.64 1.38 1c2nA17 LEU 60 HD13 -0.30 0.01 -0.12 -0.04 0.93 0.47 1c2nA17 LEU 60 HD23 -0.46 -0.03 -0.05 -0.04 0.89 0.31 1c2nA17 GLY 61 H -0.02 0.50 -0.21 -0.55 8.43 8.15 1c2nA17 GLY 61 HA2 -0.06 0.06 0.26 -0.51 4.01 3.77 1c2nA17 GLY 61 HA3 -0.06 0.15 0.21 -0.51 4.01 3.80 1c2nA17 ALA 62 H -0.02 0.66 -0.05 -0.55 8.40 8.44 1c2nA17 ALA 62 HA -0.02 -0.01 0.29 -0.75 4.34 3.85 1c2nA17 ALA 62 HB3 -0.01 0.00 0.10 -0.04 1.41 1.46 1c2nA17 SER 63 H -0.02 0.50 -0.35 -0.55 8.46 8.05 1c2nA17 SER 63 HA -0.02 -0.02 0.41 -0.75 4.49 4.11 1c2nA17 SER 63 HB2 -0.03 0.08 0.06 -0.04 3.95 4.02 1c2nA17 SER 63 HB3 -0.03 -0.07 0.10 -0.04 3.93 3.89 1c2nA17 GLY 64 H -0.01 0.56 -0.46 -0.55 8.43 7.97 1c2nA17 GLY 64 HA2 -0.02 0.02 0.20 -0.51 4.01 3.70 1c2nA17 GLY 64 HA3 -0.01 0.05 0.61 -0.51 4.01 4.16 1c2nA17 PHE 65 H 0.06 0.46 0.08 -0.55 8.34 8.39 1c2nA17 PHE 65 HA -0.14 0.02 0.42 -0.75 4.62 4.15 1c2nA17 PHE 65 HB2 -0.20 0.06 -0.07 -0.04 3.15 2.91 1c2nA17 PHE 65 HB3 -0.26 -0.04 -0.24 -0.04 3.06 2.48 1c2nA17 PHE 65 HD2 -0.38 -0.00 -0.10 -0.04 7.28 6.76 1c2nA17 PHE 65 HE2 -1.05 -0.06 -0.06 -0.04 7.38 6.17 1c2nA17 PHE 65 HZ -0.89 -0.10 -0.10 -0.04 7.32 6.18 1c2nA17 ALA 66 H -0.14 0.18 0.21 -0.55 8.40 8.10 1c2nA17 ALA 66 HA -0.39 0.20 0.61 -0.75 4.34 4.00 1c2nA17 ALA 66 HB3 -0.11 0.02 -0.02 -0.04 1.41 1.26 1c2nA17 TRP 67 H -0.32 0.78 0.21 -0.55 7.97 8.09 1c2nA17 TRP 67 HA -0.44 -0.03 0.59 -0.75 4.62 3.98 1c2nA17 TRP 67 HB2 -0.20 0.29 0.22 -0.04 3.23 3.50 1c2nA17 TRP 67 HB3 -0.15 -0.11 -0.16 -0.04 3.23 2.77 1c2nA17 TRP 67 HD1 -0.16 0.18 0.02 -0.04 7.22 7.22 1c2nA17 TRP 67 HE1 -0.11 -0.05 -0.14 -0.04 10.20 9.86 1c2nA17 TRP 67 HE3 0.00 -0.09 -0.10 -0.04 7.59 7.36 1c2nA17 TRP 67 HZ2 -0.32 -0.04 -0.06 -0.04 7.44 6.98 1c2nA17 TRP 67 HZ3 -0.03 0.05 -0.30 -0.04 7.13 6.81 1c2nA17 TRP 67 HH2 -0.64 -0.03 -0.07 -0.04 7.19 6.40 1c2nA17 THR 68 H 0.24 0.14 0.26 -0.55 8.28 8.38 1c2nA17 THR 68 HA 0.07 0.20 0.77 -0.75 4.39 4.68 1c2nA17 THR 68 HB 0.09 -0.15 0.03 -0.04 4.32 4.24 1c2nA17 THR 68 HG23 0.03 0.04 0.02 -0.04 1.22 1.27 1c2nA17 GLU 69 H 0.05 0.29 0.13 -0.55 8.60 8.52 1c2nA17 GLU 69 HA 0.03 0.08 0.29 -0.75 4.29 3.94 1c2nA17 GLU 69 HB2 0.04 0.00 0.10 -0.04 2.09 2.18 1c2nA17 GLU 69 HB3 0.03 0.04 -0.01 -0.04 1.99 2.01 1c2nA17 GLU 69 HG2 0.01 0.01 0.06 -0.04 2.34 2.38 1c2nA17 GLU 69 HG3 0.02 0.03 0.11 -0.04 2.34 2.45 1c2nA17 GLU 70 H 0.07 0.12 -0.21 -0.55 8.60 8.03 1c2nA17 GLU 70 HA 0.05 0.08 0.36 -0.75 4.29 4.03 1c2nA17 GLU 70 HB2 0.08 0.07 0.00 -0.04 2.09 2.21 1c2nA17 GLU 70 HB3 0.06 0.04 0.07 -0.04 1.99 2.12 1c2nA17 GLU 70 HG2 0.10 -0.10 0.00 -0.04 2.34 2.30 1c2nA17 GLU 70 HG3 0.14 0.04 -0.03 -0.04 2.34 2.46 1c2nA17 ASP 71 H 0.15 0.10 -0.19 -0.55 8.40 7.91 1c2nA17 ASP 71 HA -0.22 0.08 0.36 -0.75 4.63 4.10 1c2nA17 ASP 71 HB2 0.46 -0.08 0.22 -0.04 2.71 3.26 1c2nA17 ASP 71 HB3 0.49 0.05 0.06 -0.04 2.70 3.25 1c2nA17 ILE 72 H 0.20 0.62 -0.11 -0.55 8.25 8.41 1c2nA17 ILE 72 HA -0.04 0.02 0.33 -0.75 4.18 3.74 1c2nA17 ILE 72 HB 0.01 0.07 0.05 -0.04 1.89 1.98 1c2nA17 ILE 72 HG12 -0.42 0.02 -0.11 -0.04 1.49 0.94 1c2nA17 ILE 72 HG13 0.26 -0.01 -0.11 -0.04 1.21 1.32 1c2nA17 ILE 72 HG23 -0.14 0.00 -0.17 -0.04 0.93 0.58 1c2nA17 ILE 72 HD13 -0.03 -0.01 -0.33 -0.04 0.88 0.47 1c2nA17 ALA 73 H 0.02 0.66 -0.10 -0.55 8.40 8.43 1c2nA17 ALA 73 HA -0.00 -0.08 0.27 -0.75 4.34 3.77 1c2nA17 ALA 73 HB3 0.01 0.01 -0.08 -0.04 1.41 1.31 1c2nA17 THR 74 H -0.07 0.47 -0.38 -0.55 8.28 7.74 1c2nA17 THR 74 HA -0.01 0.05 0.60 -0.75 4.39 4.28 1c2nA17 THR 74 HB -0.52 0.04 0.20 -0.04 4.32 4.00 1c2nA17 THR 74 HG23 0.21 -0.01 -0.04 -0.04 1.22 1.34 1c2nA17 TYR 75 H -0.22 0.74 0.12 -0.55 8.29 8.38 1c2nA17 TYR 75 HA 0.06 0.01 0.15 -0.75 4.56 4.03 1c2nA17 TYR 75 HB2 0.13 -0.03 0.08 -0.04 3.06 3.20 1c2nA17 TYR 75 HB3 0.02 0.08 0.15 -0.04 2.98 3.19 1c2nA17 TYR 75 HD2 0.07 0.01 -0.07 -0.04 7.15 7.12 1c2nA17 TYR 75 HE2 0.11 -0.07 -0.01 -0.04 6.85 6.84 1c2nA17 VAL 76 H -0.00 0.68 -0.16 -0.55 8.24 8.21 1c2nA17 VAL 76 HA -0.22 0.01 0.35 -0.75 4.13 3.52 1c2nA17 VAL 76 HB -0.04 -0.06 0.09 -0.04 2.12 2.06 1c2nA17 VAL 76 HG13 -0.03 0.00 -0.02 -0.04 0.97 0.88 1c2nA17 VAL 76 HG23 -0.03 0.02 0.05 -0.04 0.95 0.95 1c2nA17 LYS 77 H -0.09 0.50 -0.24 -0.55 8.42 8.04 1c2nA17 LYS 77 HA -0.15 -0.02 0.70 -0.75 4.32 4.10 1c2nA17 LYS 77 HB2 -0.06 -0.08 0.13 -0.04 1.87 1.82 1c2nA17 LYS 77 HB3 -0.06 0.09 0.15 -0.04 1.79 1.92 1c2nA17 LYS 77 HG2 -0.03 0.19 0.22 -0.04 1.46 1.79 1c2nA17 LYS 77 HG3 -0.02 0.05 -0.00 -0.04 1.46 1.45 1c2nA17 LYS 77 HD2 -0.02 -0.04 0.01 -0.04 1.69 1.60 1c2nA17 LYS 77 HD3 -0.02 -0.09 0.02 -0.04 1.68 1.55 1c2nA17 LYS 77 HE2 0.01 -0.08 -0.02 -0.04 2.99 2.86 1c2nA17 LYS 77 HE3 0.00 0.09 0.02 -0.04 2.99 3.06 1c2nA17 ASP 78 H -0.13 0.35 -0.26 -0.55 8.40 7.81 1c2nA17 ASP 78 HA -0.02 0.15 0.71 -0.75 4.63 4.72 1c2nA17 ASP 78 HB2 0.13 -0.03 -0.22 -0.04 2.71 2.55 1c2nA17 ASP 78 HB3 0.15 -0.18 0.04 -0.04 2.70 2.68 1c2nA17 PRO 79 HA -0.36 -0.03 0.47 -0.51 4.44 4.01 1c2nA17 PRO 79 HB2 -0.03 0.03 0.05 -0.04 2.28 2.28 1c2nA17 PRO 79 HB3 -0.27 0.09 0.20 -0.04 2.02 1.99 1c2nA17 PRO 79 HG2 -0.09 -0.07 0.03 -0.04 2.03 1.86 1c2nA17 PRO 79 HG3 -0.18 0.20 -0.11 -0.04 2.03 1.90 1c2nA17 PRO 79 HD2 -0.13 0.17 -0.25 -0.04 3.68 3.43 1c2nA17 PRO 79 HD3 -0.26 0.23 -0.15 -0.04 3.65 3.42 1c2nA17 GLY 80 H 0.31 0.11 0.12 -0.55 8.43 8.43 1c2nA17 GLY 80 HA2 0.17 0.11 0.46 -0.51 4.01 4.24 1c2nA17 GLY 80 HA3 0.10 0.16 0.55 -0.51 4.01 4.31 1c2nA17 ALA 81 H 0.08 0.72 -0.25 -0.55 8.40 8.40 1c2nA17 ALA 81 HA 0.04 0.02 0.19 -0.75 4.34 3.84 1c2nA17 ALA 81 HB3 0.06 0.03 0.01 -0.04 1.41 1.47 1c2nA17 PHE 82 H 0.30 0.66 -0.18 -0.55 8.34 8.56 1c2nA17 PHE 82 HA 0.04 0.03 0.32 -0.75 4.62 4.26 1c2nA17 PHE 82 HB2 0.24 0.13 0.08 -0.04 3.15 3.55 1c2nA17 PHE 82 HB3 0.37 -0.04 0.03 -0.04 3.06 3.38 1c2nA17 PHE 82 HD2 -0.00 0.01 -0.08 -0.04 7.28 7.17 1c2nA17 PHE 82 HE2 -0.15 0.01 -0.02 -0.04 7.38 7.19 1c2nA17 PHE 82 HZ 0.04 -0.01 0.01 -0.04 7.32 7.31 1c2nA17 LEU 83 H 0.21 0.32 -0.26 -0.55 8.37 8.09 1c2nA17 LEU 83 HA -0.14 0.00 0.39 -0.75 4.35 3.85 1c2nA17 LEU 83 HB2 0.09 0.34 0.13 -0.04 1.64 2.15 1c2nA17 LEU 83 HB3 0.03 -0.07 -0.09 -0.04 1.64 1.46 1c2nA17 LEU 83 HG 0.36 -0.11 0.06 -0.04 1.64 1.91 1c2nA17 LEU 83 HD13 0.21 -0.02 -0.23 -0.04 0.93 0.85 1c2nA17 LEU 83 HD23 0.19 -0.02 -0.06 -0.04 0.89 0.96 1c2nA17 LYS 84 H 0.02 0.71 -0.03 -0.55 8.42 8.56 1c2nA17 LYS 84 HA -0.03 0.08 0.37 -0.75 4.32 3.98 1c2nA17 LYS 84 HB2 -0.00 0.06 -0.03 -0.04 1.87 1.85 1c2nA17 LYS 84 HB3 -0.01 -0.08 -0.18 -0.04 1.79 1.47 1c2nA17 LYS 84 HG2 0.01 -0.00 -0.10 -0.04 1.46 1.34 1c2nA17 LYS 84 HG3 0.04 0.22 -0.05 -0.04 1.46 1.63 1c2nA17 LYS 84 HD2 0.03 -0.09 -0.30 -0.04 1.69 1.28 1c2nA17 LYS 84 HD3 0.01 0.00 -0.11 -0.04 1.68 1.55 1c2nA17 LYS 84 HE2 0.06 -0.11 -0.13 -0.04 2.99 2.76 1c2nA17 LYS 84 HE3 0.03 -0.03 -0.09 -0.04 2.99 2.86 1c2nA17 GLU 85 H -0.11 0.62 -0.28 -0.55 8.60 8.29 1c2nA17 GLU 85 HA -0.11 0.01 0.38 -0.75 4.29 3.81 1c2nA17 GLU 85 HB2 -0.11 -0.00 0.07 -0.04 2.09 2.00 1c2nA17 GLU 85 HB3 -0.33 0.08 0.21 -0.04 1.99 1.90 1c2nA17 GLU 85 HG2 -0.25 0.03 -0.20 -0.04 2.34 1.88 1c2nA17 GLU 85 HG3 -0.12 -0.03 -0.02 -0.04 2.34 2.13 1c2nA17 LYS 86 H -0.46 0.62 0.10 -0.55 8.42 8.12 1c2nA17 LYS 86 HA -0.32 0.00 0.31 -0.75 4.32 3.56 1c2nA17 LYS 86 HB2 -0.62 0.02 0.13 -0.04 1.87 1.36 1c2nA17 LYS 86 HB3 -0.56 -0.01 0.02 -0.04 1.79 1.20 1c2nA17 LYS 86 HG2 -1.27 0.12 0.16 -0.04 1.46 0.43 1c2nA17 LYS 86 HG3 -1.26 -0.09 0.01 -0.04 1.46 0.07 1c2nA17 LYS 86 HD2 -0.41 0.02 0.01 -0.04 1.69 1.26 1c2nA17 LYS 86 HD3 -0.62 -0.06 0.01 -0.04 1.68 0.97 1c2nA17 LYS 86 HE2 -0.30 0.06 0.01 -0.04 2.99 2.72 1c2nA17 LYS 86 HE3 -0.13 -0.02 -0.00 -0.04 2.99 2.80 1c2nA17 LEU 87 H -0.21 0.68 -0.20 -0.55 8.37 8.09 1c2nA17 LEU 87 HA -0.12 0.12 0.59 -0.75 4.35 4.19 1c2nA17 LEU 87 HB2 -0.13 -0.06 0.03 -0.04 1.64 1.43 1c2nA17 LEU 87 HB3 -0.08 -0.04 -0.09 -0.04 1.64 1.39 1c2nA17 LEU 87 HG -0.06 -0.05 -0.05 -0.04 1.64 1.44 1c2nA17 LEU 87 HD13 -0.03 -0.02 -0.07 -0.04 0.93 0.76 1c2nA17 LEU 87 HD23 -0.06 0.02 -0.07 -0.04 0.89 0.73 1c2nA17 ASP 88 H -0.12 0.48 -0.48 -0.55 8.40 7.73 1c2nA17 ASP 88 HA -0.07 0.08 0.41 -0.75 4.63 4.29 1c2nA17 ASP 88 HB2 -0.07 0.06 0.03 -0.04 2.71 2.70 1c2nA17 ASP 88 HB3 -0.06 0.06 -0.11 -0.04 2.70 2.56 1c2nA17 ASP 89 H -0.05 0.53 -0.05 -0.55 8.40 8.28 1c2nA17 ASP 89 HA -0.02 0.09 0.74 -0.75 4.63 4.68 1c2nA17 ASP 89 HB2 -0.03 0.27 -0.22 -0.04 2.71 2.70 1c2nA17 ASP 89 HB3 -0.03 -0.02 -0.10 -0.04 2.70 2.51 1c2nA17 LYS 90 H -0.01 0.24 0.08 -0.55 8.42 8.17 1c2nA17 LYS 90 HA -0.00 0.08 0.16 -0.75 4.32 3.80 1c2nA17 LYS 90 HB2 -0.01 0.04 0.09 -0.04 1.87 1.95 1c2nA17 LYS 90 HB3 -0.00 -0.00 0.05 -0.04 1.79 1.80 1c2nA17 LYS 90 HG2 0.01 0.01 -0.09 -0.04 1.46 1.34 1c2nA17 LYS 90 HG3 0.00 0.01 0.03 -0.04 1.46 1.46 1c2nA17 LYS 90 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.65 1c2nA17 LYS 90 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.61 1c2nA17 LYS 90 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1c2nA17 LYS 90 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 1c2nA17 LYS 91 H 0.00 0.06 -0.40 -0.55 8.42 7.53 1c2nA17 LYS 91 HA 0.02 0.18 0.57 -0.75 4.32 4.34 1c2nA17 LYS 91 HB2 0.01 0.02 0.03 -0.04 1.87 1.88 1c2nA17 LYS 91 HB3 0.02 -0.01 0.15 -0.04 1.79 1.91 1c2nA17 LYS 91 HG2 0.01 0.05 -0.06 -0.04 1.46 1.42 1c2nA17 LYS 91 HG3 0.01 -0.08 -0.08 -0.04 1.46 1.27 1c2nA17 LYS 91 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 1c2nA17 LYS 91 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1c2nA17 LYS 91 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 1c2nA17 LYS 91 HE3 0.01 0.01 0.00 -0.04 2.99 2.98 1c2nA17 ALA 92 H 0.01 0.54 -0.40 -0.55 8.40 8.01 1c2nA17 ALA 92 HA 0.04 -0.02 0.25 -0.75 4.34 3.85 1c2nA17 ALA 92 HB3 0.01 -0.01 -0.08 -0.04 1.41 1.28 1c2nA17 LYS 93 H 0.06 0.43 0.36 -0.55 8.42 8.72 1c2nA17 LYS 93 HA 0.09 0.09 0.65 -0.75 4.32 4.40 1c2nA17 LYS 93 HB2 0.07 -0.04 0.07 -0.04 1.87 1.93 1c2nA17 LYS 93 HB3 0.08 0.08 0.02 -0.04 1.79 1.93 1c2nA17 LYS 93 HG2 0.05 0.02 -0.08 -0.04 1.46 1.41 1c2nA17 LYS 93 HG3 0.05 0.08 -0.16 -0.04 1.46 1.38 1c2nA17 LYS 93 HD2 0.04 -0.02 0.01 -0.04 1.69 1.68 1c2nA17 LYS 93 HD3 0.05 0.01 -0.02 -0.04 1.68 1.68 1c2nA17 LYS 93 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 1c2nA17 LYS 93 HE3 0.03 0.00 -0.01 -0.04 2.99 2.97 1c2nA17 THR 94 H 0.14 0.28 0.16 -0.55 8.28 8.31 1c2nA17 THR 94 HA 0.22 0.09 0.83 -0.75 4.39 4.77 1c2nA17 THR 94 HB 0.38 0.01 0.08 -0.04 4.32 4.75 1c2nA17 THR 94 HG23 0.20 0.04 0.01 -0.04 1.22 1.43 1c2nA17 GLY 95 H 0.23 0.13 0.14 -0.55 8.43 8.38 1c2nA17 GLY 95 HA2 0.12 0.13 0.57 -0.51 4.01 4.33 1c2nA17 GLY 95 HA3 0.17 0.11 0.32 -0.51 4.01 4.10 1c2nA17 MET 96 H 0.22 -0.08 -0.28 -0.55 8.47 7.78 1c2nA17 MET 96 HA 0.15 0.14 0.29 -0.75 4.52 4.33 1c2nA17 MET 96 HB2 0.28 -0.06 0.08 -0.04 2.15 2.41 1c2nA17 MET 96 HB3 0.19 -0.07 0.18 -0.04 2.03 2.28 1c2nA17 MET 96 HG2 0.10 0.27 0.11 -0.04 2.63 3.07 1c2nA17 MET 96 HG3 0.23 0.03 -0.06 -0.04 2.56 2.71 1c2nA17 MET 96 HE3 -0.09 0.00 -0.00 -0.04 2.10 1.97 1c2nA17 ALA 97 H 0.11 0.62 0.21 -0.55 8.40 8.79 1c2nA17 ALA 97 HA 0.06 0.06 0.42 -0.75 4.34 4.12 1c2nA17 ALA 97 HB3 0.06 0.00 0.15 -0.04 1.41 1.58 1c2nA17 PHE 98 H 0.07 0.76 -0.14 -0.55 8.34 8.47 1c2nA17 PHE 98 HA -0.02 0.04 0.44 -0.75 4.62 4.33 1c2nA17 PHE 98 HB2 -0.01 0.14 -0.03 -0.04 3.15 3.20 1c2nA17 PHE 98 HB3 -0.01 -0.09 -0.28 -0.04 3.06 2.63 1c2nA17 PHE 98 HD2 -0.03 -0.01 -0.15 -0.04 7.28 7.05 1c2nA17 PHE 98 HE2 -0.05 -0.04 -0.13 -0.04 7.38 7.11 1c2nA17 PHE 98 HZ -0.05 -0.09 -0.19 -0.04 7.32 6.95 1c2nA17 LYS 99 H -1.22 0.26 0.20 -0.55 8.42 7.11 1c2nA17 LYS 99 HA -0.50 0.29 0.80 -0.75 4.32 4.16 1c2nA17 LYS 99 HB2 -0.29 -0.05 -0.10 -0.04 1.87 1.39 1c2nA17 LYS 99 HB3 -0.26 0.08 -0.03 -0.04 1.79 1.54 1c2nA17 LYS 99 HG2 -0.22 -0.03 -0.26 -0.04 1.46 0.90 1c2nA17 LYS 99 HG3 -0.29 -0.06 0.02 -0.04 1.46 1.10 1c2nA17 LYS 99 HD2 -0.14 -0.00 -0.02 -0.04 1.69 1.49 1c2nA17 LYS 99 HD3 -0.12 0.09 -0.07 -0.04 1.68 1.54 1c2nA17 LYS 99 HE2 -0.08 -0.01 -0.05 -0.04 2.99 2.81 1c2nA17 LYS 99 HE3 -0.10 -0.04 -0.02 -0.04 2.99 2.80 1c2nA17 LEU 100 H -0.25 0.78 0.25 -0.55 8.37 8.60 1c2nA17 LEU 100 HA -0.14 0.12 0.87 -0.75 4.35 4.44 1c2nA17 LEU 100 HB2 0.23 0.02 -0.02 -0.04 1.64 1.82 1c2nA17 LEU 100 HB3 0.01 0.01 0.17 -0.04 1.64 1.79 1c2nA17 LEU 100 HG 0.00 -0.07 -0.25 -0.04 1.64 1.28 1c2nA17 LEU 100 HD13 0.08 0.00 -0.04 -0.04 0.93 0.94 1c2nA17 LEU 100 HD23 0.03 -0.03 -0.10 -0.04 0.89 0.75 1c2nA17 ALA 101 H -0.10 0.22 0.05 -0.55 8.40 8.02 1c2nA17 ALA 101 HA -0.07 0.13 0.48 -0.75 4.34 4.13 1c2nA17 ALA 101 HB3 -0.06 0.02 0.16 -0.04 1.41 1.49 1c2nA17 LYS 102 H -0.03 0.75 -0.37 -0.55 8.42 8.22 1c2nA17 LYS 102 HA -0.01 0.06 0.34 -0.75 4.32 3.96 1c2nA17 LYS 102 HB2 -0.00 -0.15 0.17 -0.04 1.87 1.85 1c2nA17 LYS 102 HB3 -0.01 0.26 0.05 -0.04 1.79 2.05 1c2nA17 LYS 102 HG2 -0.01 -0.08 -0.36 -0.04 1.46 0.98 1c2nA17 LYS 102 HG3 0.00 -0.02 -0.27 -0.04 1.46 1.13 1c2nA17 LYS 102 HD2 -0.00 0.06 -0.09 -0.04 1.69 1.62 1c2nA17 LYS 102 HD3 0.01 0.02 -0.08 -0.04 1.68 1.59 1c2nA17 LYS 102 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 1c2nA17 LYS 102 HE3 -0.00 0.04 -0.02 -0.04 2.99 2.97 1c2nA17 GLY 103 H 0.00 0.19 0.07 -0.55 8.43 8.15 1c2nA17 GLY 103 HA2 0.01 0.01 0.36 -0.51 4.01 3.88 1c2nA17 GLY 103 HA3 0.01 0.21 0.30 -0.51 4.01 4.02 1c2nA17 GLY 104 H -0.00 0.78 -0.20 -0.55 8.43 8.47 1c2nA17 GLY 104 HA2 0.00 0.10 0.35 -0.51 4.01 3.95 1c2nA17 GLY 104 HA3 0.00 0.19 0.29 -0.51 4.01 3.99 1c2nA17 GLU 105 H 0.01 0.14 -0.11 -0.55 8.60 8.10 1c2nA17 GLU 105 HA 0.02 0.08 0.44 -0.75 4.29 4.08 1c2nA17 GLU 105 HB2 0.02 0.12 0.05 -0.04 2.09 2.23 1c2nA17 GLU 105 HB3 0.02 0.05 0.08 -0.04 1.99 2.10 1c2nA17 GLU 105 HG2 0.01 -0.08 0.03 -0.04 2.34 2.26 1c2nA17 GLU 105 HG3 0.02 -0.05 0.00 -0.04 2.34 2.28 1c2nA17 ASP 106 H 0.02 0.32 -0.02 -0.55 8.40 8.18 1c2nA17 ASP 106 HA 0.04 -0.08 0.16 -0.75 4.63 4.00 1c2nA17 ASP 106 HB2 0.03 0.10 0.07 -0.04 2.71 2.87 1c2nA17 ASP 106 HB3 0.02 0.04 -0.01 -0.04 2.70 2.71 1c2nA17 VAL 107 H 0.05 0.60 -0.24 -0.55 8.24 8.11 1c2nA17 VAL 107 HA 0.18 0.03 0.31 -0.75 4.13 3.90 1c2nA17 VAL 107 HB 0.05 0.05 -0.21 -0.04 2.12 1.98 1c2nA17 VAL 107 HG13 0.16 0.01 -0.15 -0.04 0.97 0.96 1c2nA17 VAL 107 HG23 0.06 0.03 -0.10 -0.04 0.95 0.90 1c2nA17 ALA 108 H 0.04 0.64 -0.26 -0.55 8.40 8.28 1c2nA17 ALA 108 HA 0.01 -0.01 0.36 -0.75 4.34 3.94 1c2nA17 ALA 108 HB3 0.02 -0.01 0.15 -0.04 1.41 1.53 1c2nA17 ALA 109 H 0.04 0.65 -0.12 -0.55 8.40 8.43 1c2nA17 ALA 109 HA 0.02 -0.00 0.38 -0.75 4.34 3.98 1c2nA17 ALA 109 HB3 0.04 0.00 0.04 -0.04 1.41 1.46 1c2nA17 TYR 110 H 0.16 0.60 -0.24 -0.55 8.29 8.25 1c2nA17 TYR 110 HA -0.03 -0.01 0.45 -0.75 4.56 4.22 1c2nA17 TYR 110 HB2 0.01 -0.02 0.12 -0.04 3.06 3.12 1c2nA17 TYR 110 HB3 0.02 0.11 0.09 -0.04 2.98 3.16 1c2nA17 TYR 110 HD2 -0.05 -0.01 -0.09 -0.04 7.15 6.97 1c2nA17 TYR 110 HE2 -0.47 0.01 -0.09 -0.04 6.85 6.26 1c2nA17 LEU 111 H 0.02 0.69 -0.07 -0.55 8.37 8.47 1c2nA17 LEU 111 HA -0.36 -0.01 0.30 -0.75 4.35 3.52 1c2nA17 LEU 111 HB2 -0.05 0.08 0.15 -0.04 1.64 1.78 1c2nA17 LEU 111 HB3 -0.12 -0.10 0.02 -0.04 1.64 1.40 1c2nA17 LEU 111 HG 0.07 0.05 -0.01 -0.04 1.64 1.71 1c2nA17 LEU 111 HD13 -0.01 -0.03 -0.14 -0.04 0.93 0.71 1c2nA17 LEU 111 HD23 -0.09 -0.00 -0.04 -0.04 0.89 0.71 1c2nA17 ALA 112 H -0.07 0.59 -0.21 -0.55 8.40 8.16 1c2nA17 ALA 112 HA -0.10 0.02 0.62 -0.75 4.34 4.12 1c2nA17 ALA 112 HB3 -0.03 0.00 0.15 -0.04 1.41 1.48 1c2nA17 SER 113 H -0.08 0.63 0.06 -0.55 8.46 8.52 1c2nA17 SER 113 HA -0.05 -0.01 0.28 -0.75 4.49 3.95 1c2nA17 SER 113 HB2 -0.06 0.06 0.13 -0.04 3.95 4.04 1c2nA17 SER 113 HB3 -0.01 -0.07 0.03 -0.04 3.93 3.84 1c2nA17 VAL 114 H -0.34 0.56 -0.29 -0.55 8.24 7.63 1c2nA17 VAL 114 HA -0.20 -0.03 0.41 -0.75 4.13 3.56 1c2nA17 VAL 114 HB -0.41 0.21 0.07 -0.04 2.12 1.95 1c2nA17 VAL 114 HG13 -0.17 -0.05 -0.07 -0.04 0.97 0.64 1c2nA17 VAL 114 HG23 -1.06 -0.02 -0.10 -0.04 0.95 -0.27 1c2nA17 VAL 115 H -0.18 0.55 -0.35 -0.55 8.24 7.71 1c2nA17 VAL 115 HA -0.31 -0.03 0.56 -0.75 4.13 3.59 1c2nA17 VAL 115 HB -0.11 0.09 0.26 -0.04 2.12 2.33 1c2nA17 VAL 115 HG13 -0.12 -0.03 0.03 -0.04 0.97 0.82 1c2nA17 VAL 115 HG23 -0.21 0.02 0.19 -0.04 0.95 0.91 1c2nA17 LYS 116 H 0.13 0.52 0.30 -0.55 8.42 8.81 1c2nA17 LYS 116 HA 0.03 0.15 0.48 -0.75 4.32 4.22 1c2nA17 LYS 116 HB2 0.08 0.03 0.10 -0.04 1.87 2.04 1c2nA17 LYS 116 HB3 0.04 -0.07 0.08 -0.04 1.79 1.80 1c2nA17 LYS 116 HG2 0.01 -0.03 -0.03 -0.04 1.46 1.37 1c2nA17 LYS 116 HG3 -0.01 0.20 -0.46 -0.04 1.46 1.15 1c2nA17 LYS 116 HD2 0.02 -0.08 0.00 -0.04 1.69 1.59 1c2nA17 LYS 116 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.59 1c2nA17 LYS 116 HE2 0.02 0.11 0.04 -0.04 2.99 3.12 1c2nA17 LYS 116 HE3 0.01 -0.09 -0.01 -0.04 2.99 2.86