============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 19 1.000 -3.968 7.608 -2.791 -99.200 -91.000 HIS 25 0.900 -11.264 5.784 -0.414 -99.200 -91.000 TRP 40 1.040 5.336 -5.485 -0.158 -99.200 -91.000 TRP6 40 1.020 4.928 -3.162 -0.170 -99.200 -91.000 TRP 48 1.040 2.394 3.026 0.247 -99.200 -91.000 TRP6 48 1.020 1.068 4.072 -1.400 -99.200 -91.000 PHE 49 1.000 -3.442 1.954 -2.317 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x2mA17 GLY 1 HA2 0.01 0.03 0.19 -0.51 4.01 3.73 1x2mA17 GLY 1 HA3 0.02 -0.08 0.13 -0.51 4.01 3.57 1x2mA17 SER 2 H 0.01 0.03 0.16 -0.55 8.46 8.11 1x2mA17 SER 2 HA 0.02 0.25 0.96 -0.75 4.49 4.96 1x2mA17 SER 2 HB2 0.02 0.02 0.03 -0.04 3.95 3.98 1x2mA17 SER 2 HB3 0.03 0.02 -0.02 -0.04 3.93 3.92 1x2mA17 SER 3 H 0.00 0.07 0.25 -0.55 8.46 8.23 1x2mA17 SER 3 HA 0.00 0.17 0.53 -0.75 4.49 4.44 1x2mA17 SER 3 HB2 -0.00 -0.09 -0.08 -0.04 3.95 3.74 1x2mA17 SER 3 HB3 -0.00 -0.02 0.02 -0.04 3.93 3.89 1x2mA17 GLY 4 H -0.00 0.22 0.06 -0.55 8.43 8.16 1x2mA17 GLY 4 HA2 -0.01 0.16 0.93 -0.51 4.01 4.58 1x2mA17 GLY 4 HA3 -0.00 0.05 0.31 -0.51 4.01 3.86 1x2mA17 SER 5 H -0.01 0.25 0.05 -0.55 8.46 8.20 1x2mA17 SER 5 HA -0.01 0.14 0.72 -0.75 4.49 4.59 1x2mA17 SER 5 HB2 -0.01 -0.03 -0.10 -0.04 3.95 3.77 1x2mA17 SER 5 HB3 -0.01 0.06 0.03 -0.04 3.93 3.98 1x2mA17 SER 6 H -0.01 0.11 0.11 -0.55 8.46 8.12 1x2mA17 SER 6 HA -0.01 -0.01 0.35 -0.75 4.49 4.06 1x2mA17 SER 6 HB2 -0.01 0.03 0.08 -0.04 3.95 4.01 1x2mA17 SER 6 HB3 -0.01 0.01 0.05 -0.04 3.93 3.94 1x2mA17 GLY 7 H -0.01 0.06 0.15 -0.55 8.43 8.08 1x2mA17 GLY 7 HA2 -0.02 -0.01 0.38 -0.51 4.01 3.85 1x2mA17 GLY 7 HA3 -0.02 0.08 0.39 -0.51 4.01 3.96 1x2mA17 THR 8 H -0.02 0.07 0.08 -0.55 8.28 7.86 1x2mA17 THR 8 HA -0.03 0.05 0.48 -0.75 4.39 4.14 1x2mA17 THR 8 HB -0.03 -0.06 0.04 -0.04 4.32 4.23 1x2mA17 THR 8 HG23 -0.02 0.04 0.05 -0.04 1.22 1.25 1x2mA17 ALA 9 H -0.04 0.24 0.27 -0.55 8.40 8.33 1x2mA17 ALA 9 HA -0.07 0.20 0.85 -0.75 4.34 4.56 1x2mA17 ALA 9 HB3 -0.05 0.02 0.01 -0.04 1.41 1.35 1x2mA17 GLN 10 H -0.06 -0.03 -0.01 -0.55 8.47 7.82 1x2mA17 GLN 10 HA -0.06 0.19 0.40 -0.75 4.36 4.13 1x2mA17 GLN 10 HB2 -0.06 -0.03 0.12 -0.04 2.15 2.14 1x2mA17 GLN 10 HB3 -0.06 -0.23 0.09 -0.04 2.02 1.78 1x2mA17 GLN 10 HG2 -0.02 -0.02 0.08 -0.04 2.40 2.39 1x2mA17 GLN 10 HG3 -0.02 0.10 0.08 -0.04 2.39 2.51 1x2mA17 GLN 10 HE21 -0.02 0.06 -0.02 -0.04 6.97 6.95 1x2mA17 GLN 10 HE22 -0.02 0.08 -0.03 -0.04 7.69 7.67 1x2mA17 PRO 11 HA -0.37 0.19 0.40 -0.51 4.44 4.14 1x2mA17 PRO 11 HB2 0.04 0.03 -0.00 -0.04 2.28 2.31 1x2mA17 PRO 11 HB3 -0.09 0.18 0.14 -0.04 2.02 2.21 1x2mA17 PRO 11 HG2 0.04 -0.06 0.12 -0.04 2.03 2.09 1x2mA17 PRO 11 HG3 0.08 0.13 0.10 -0.04 2.03 2.30 1x2mA17 PRO 11 HD2 -0.03 -0.01 0.25 -0.04 3.68 3.85 1x2mA17 PRO 11 HD3 -0.04 0.26 0.21 -0.04 3.65 4.04 1x2mA17 ASN 12 H -0.11 0.08 -0.07 -0.55 8.53 7.89 1x2mA17 ASN 12 HA -0.58 0.21 0.73 -0.75 4.76 4.36 1x2mA17 ASN 12 HB2 0.01 -0.06 0.09 -0.04 2.88 2.87 1x2mA17 ASN 12 HB3 0.08 0.07 -0.07 -0.04 2.79 2.84 1x2mA17 ASN 12 HD21 0.40 0.04 -0.04 -0.04 7.03 7.39 1x2mA17 ASN 12 HD22 0.49 0.03 -0.04 -0.04 7.74 8.18 1x2mA17 ALA 13 H -0.08 0.04 -0.04 -0.55 8.40 7.76 1x2mA17 ALA 13 HA -0.04 0.12 0.30 -0.75 4.34 3.97 1x2mA17 ALA 13 HB3 -0.05 0.02 0.05 -0.04 1.41 1.39 1x2mA17 ILE 14 H -0.17 0.22 -0.63 -0.55 8.25 7.12 1x2mA17 ILE 14 HA -0.09 0.06 0.41 -0.75 4.18 3.81 1x2mA17 ILE 14 HB -0.24 0.04 -0.02 -0.04 1.89 1.63 1x2mA17 ILE 14 HG12 -0.09 0.05 -0.06 -0.04 1.49 1.34 1x2mA17 ILE 14 HG13 -0.13 -0.11 -0.17 -0.04 1.21 0.76 1x2mA17 ILE 14 HG23 -0.10 -0.03 -0.06 -0.04 0.93 0.70 1x2mA17 ILE 14 HD13 -0.15 -0.06 -0.15 -0.04 0.88 0.48 1x2mA17 LEU 15 H -0.43 0.23 -0.19 -0.55 8.37 7.43 1x2mA17 LEU 15 HA -0.31 -0.02 0.33 -0.75 4.35 3.59 1x2mA17 LEU 15 HB2 -1.40 0.09 0.24 -0.04 1.64 0.53 1x2mA17 LEU 15 HB3 -2.70 -0.02 -0.03 -0.04 1.64 -1.15 1x2mA17 LEU 15 HG -0.61 -0.01 0.11 -0.04 1.64 1.09 1x2mA17 LEU 15 HD13 -1.07 0.02 0.07 -0.04 0.93 -0.08 1x2mA17 LEU 15 HD23 -0.33 -0.03 0.02 -0.04 0.89 0.51 1x2mA17 GLU 16 H -0.24 0.58 -0.46 -0.55 8.60 7.92 1x2mA17 GLU 16 HA 0.37 0.04 0.41 -0.75 4.29 4.36 1x2mA17 GLU 16 HB2 0.13 -0.01 -0.03 -0.04 2.09 2.13 1x2mA17 GLU 16 HB3 0.05 0.10 -0.03 -0.04 1.99 2.07 1x2mA17 GLU 16 HG2 0.02 -0.02 0.00 -0.04 2.34 2.30 1x2mA17 GLU 16 HG3 0.06 -0.01 0.03 -0.04 2.34 2.38 1x2mA17 LYS 17 H -0.00 0.45 -0.22 -0.55 8.42 8.09 1x2mA17 LYS 17 HA 0.07 0.02 0.48 -0.75 4.32 4.14 1x2mA17 LYS 17 HB2 0.00 0.05 0.21 -0.04 1.87 2.09 1x2mA17 LYS 17 HB3 0.01 0.05 0.27 -0.04 1.79 2.08 1x2mA17 LYS 17 HG2 0.01 -0.02 -0.01 -0.04 1.46 1.40 1x2mA17 LYS 17 HG3 0.04 -0.06 -0.14 -0.04 1.46 1.26 1x2mA17 LYS 17 HD2 0.00 0.01 0.03 -0.04 1.69 1.70 1x2mA17 LYS 17 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 1x2mA17 LYS 17 HE2 0.02 -0.00 0.01 -0.04 2.99 2.99 1x2mA17 LYS 17 HE3 0.04 -0.05 0.07 -0.04 2.99 3.01 1x2mA17 VAL 18 H 0.09 0.43 0.01 -0.55 8.24 8.23 1x2mA17 VAL 18 HA 0.10 -0.02 0.34 -0.75 4.13 3.80 1x2mA17 VAL 18 HB 0.26 0.11 0.01 -0.04 2.12 2.45 1x2mA17 VAL 18 HG13 0.06 0.01 0.02 -0.04 0.97 1.01 1x2mA17 VAL 18 HG23 0.05 -0.01 -0.01 -0.04 0.95 0.94 1x2mA17 PHE 19 H 0.38 0.12 -1.05 -0.55 8.34 7.24 1x2mA17 PHE 19 HA 0.44 0.24 0.42 -0.75 4.62 4.96 1x2mA17 PHE 19 HB2 0.38 0.13 0.15 -0.04 3.15 3.77 1x2mA17 PHE 19 HB3 0.20 0.15 0.19 -0.04 3.06 3.56 1x2mA17 PHE 19 HD2 0.20 -0.00 -0.34 -0.04 7.28 7.09 1x2mA17 PHE 19 HE2 -0.00 -0.01 -0.07 -0.04 7.38 7.26 1x2mA17 PHE 19 HZ -0.03 0.03 -0.05 -0.04 7.32 7.23 1x2mA17 THR 20 H 0.36 0.40 0.05 -0.55 8.28 8.54 1x2mA17 THR 20 HA 0.26 0.12 0.59 -0.75 4.39 4.61 1x2mA17 THR 20 HB 0.13 -0.02 0.00 -0.04 4.32 4.40 1x2mA17 THR 20 HG23 0.19 0.01 -0.04 -0.04 1.22 1.34 1x2mA17 ALA 21 H 0.15 0.53 0.12 -0.55 8.40 8.65 1x2mA17 ALA 21 HA 0.06 0.01 0.39 -0.75 4.34 4.05 1x2mA17 ALA 21 HB3 0.06 -0.07 0.00 -0.04 1.41 1.37 1x2mA17 ILE 22 H 0.10 0.12 -0.40 -0.55 8.25 7.51 1x2mA17 ILE 22 HA 0.03 0.14 0.85 -0.75 4.18 4.44 1x2mA17 ILE 22 HB 0.04 0.24 0.24 -0.04 1.89 2.37 1x2mA17 ILE 22 HG12 0.03 0.05 -0.14 -0.04 1.49 1.38 1x2mA17 ILE 22 HG13 0.05 -0.08 -0.10 -0.04 1.21 1.04 1x2mA17 ILE 22 HG23 0.00 -0.04 -0.12 -0.04 0.93 0.74 1x2mA17 ILE 22 HD13 0.02 -0.03 -0.02 -0.04 0.88 0.81 1x2mA17 THR 23 H 0.03 0.81 0.18 -0.55 8.28 8.76 1x2mA17 THR 23 HA -0.00 0.07 0.43 -0.75 4.39 4.13 1x2mA17 THR 23 HB -0.01 0.19 -0.19 -0.04 4.32 4.28 1x2mA17 THR 23 HG23 -0.07 -0.05 -0.39 -0.04 1.22 0.67 1x2mA17 LYS 24 H -0.14 0.08 0.17 -0.55 8.42 7.98 1x2mA17 LYS 24 HA -1.11 0.12 0.64 -0.75 4.32 3.22 1x2mA17 LYS 24 HB2 -0.64 -0.04 0.05 -0.04 1.87 1.20 1x2mA17 LYS 24 HB3 -0.86 0.00 0.09 -0.04 1.79 0.99 1x2mA17 LYS 24 HG2 -0.19 0.08 -0.08 -0.04 1.46 1.23 1x2mA17 LYS 24 HG3 -0.06 -0.03 0.08 -0.04 1.46 1.41 1x2mA17 LYS 24 HD2 0.16 0.02 0.01 -0.04 1.69 1.83 1x2mA17 LYS 24 HD3 0.34 0.01 -0.02 -0.04 1.68 1.97 1x2mA17 LYS 24 HE2 0.10 -0.00 0.00 -0.04 2.99 3.06 1x2mA17 LYS 24 HE3 0.06 -0.05 0.02 -0.04 2.99 2.98 1x2mA17 HIS 25 H -0.13 0.02 -0.17 -0.55 8.41 7.58 1x2mA17 HIS 25 HA -0.24 0.24 0.88 -0.75 4.63 4.76 1x2mA17 HIS 25 HB2 -0.10 -0.04 0.16 -0.04 3.26 3.24 1x2mA17 HIS 25 HB3 -0.10 0.01 0.03 -0.04 3.20 3.09 1x2mA17 HIS 25 HD2 -0.05 0.01 -0.06 -0.04 6.97 6.82 1x2mA17 HIS 25 HE1 -0.03 0.03 -0.02 -0.04 7.75 7.69 1x2mA17 PRO 26 HA -0.15 0.00 0.39 -0.51 4.44 4.17 1x2mA17 PRO 26 HB2 -0.24 -0.03 -0.07 -0.04 2.28 1.90 1x2mA17 PRO 26 HB3 -0.32 0.09 -0.01 -0.04 2.02 1.74 1x2mA17 PRO 26 HG2 -0.59 -0.05 0.05 -0.04 2.03 1.39 1x2mA17 PRO 26 HG3 -1.86 0.06 -0.02 -0.04 2.03 0.16 1x2mA17 PRO 26 HD2 -0.57 0.11 0.15 -0.04 3.68 3.33 1x2mA17 PRO 26 HD3 -0.81 0.29 -0.46 -0.04 3.65 2.64 1x2mA17 ASP 27 H -0.07 0.10 0.17 -0.55 8.40 8.05 1x2mA17 ASP 27 HA -0.04 0.17 0.41 -0.75 4.63 4.42 1x2mA17 ASP 27 HB2 -0.02 -0.11 0.14 -0.04 2.71 2.68 1x2mA17 ASP 27 HB3 -0.03 0.15 0.14 -0.04 2.70 2.92 1x2mA17 GLU 28 H -0.02 0.19 0.16 -0.55 8.60 8.39 1x2mA17 GLU 28 HA -0.00 0.15 0.41 -0.75 4.29 4.08 1x2mA17 GLU 28 HB2 -0.00 -0.08 0.19 -0.04 2.09 2.16 1x2mA17 GLU 28 HB3 0.00 0.04 0.04 -0.04 1.99 2.03 1x2mA17 GLU 28 HG2 0.00 0.06 0.07 -0.04 2.34 2.43 1x2mA17 GLU 28 HG3 -0.01 0.00 0.13 -0.04 2.34 2.43 1x2mA17 LYS 29 H -0.01 0.13 -0.02 -0.55 8.42 7.97 1x2mA17 LYS 29 HA -0.00 0.07 0.34 -0.75 4.32 3.97 1x2mA17 LYS 29 HB2 -0.01 -0.04 0.07 -0.04 1.87 1.84 1x2mA17 LYS 29 HB3 -0.01 0.08 -0.06 -0.04 1.79 1.76 1x2mA17 LYS 29 HG2 -0.00 -0.05 0.06 -0.04 1.46 1.43 1x2mA17 LYS 29 HG3 -0.01 0.05 0.03 -0.04 1.46 1.49 1x2mA17 LYS 29 HD2 -0.00 0.04 0.01 -0.04 1.69 1.70 1x2mA17 LYS 29 HD3 -0.00 -0.02 0.06 -0.04 1.68 1.68 1x2mA17 LYS 29 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 1x2mA17 LYS 29 HE3 -0.00 0.04 0.01 -0.04 2.99 2.99 1x2mA17 ARG 30 H -0.02 -0.01 -0.65 -0.55 8.46 7.22 1x2mA17 ARG 30 HA -0.02 0.06 0.35 -0.75 4.34 3.97 1x2mA17 ARG 30 HB2 -0.04 -0.11 0.06 -0.04 1.90 1.77 1x2mA17 ARG 30 HB3 -0.06 0.18 -0.00 -0.04 1.80 1.88 1x2mA17 ARG 30 HG2 -0.04 0.04 -0.12 -0.04 1.67 1.52 1x2mA17 ARG 30 HG3 -0.02 -0.00 0.02 -0.04 1.67 1.63 1x2mA17 ARG 30 HD2 -0.06 -0.17 0.05 -0.04 3.22 3.01 1x2mA17 ARG 30 HD3 -0.04 0.10 -0.02 -0.04 3.22 3.22 1x2mA17 LEU 31 H -0.02 0.59 -0.08 -0.55 8.37 8.31 1x2mA17 LEU 31 HA 0.03 -0.00 0.34 -0.75 4.35 3.97 1x2mA17 LEU 31 HB2 0.03 0.07 0.19 -0.04 1.64 1.88 1x2mA17 LEU 31 HB3 0.07 -0.08 0.06 -0.04 1.64 1.66 1x2mA17 LEU 31 HG -0.06 0.16 -0.04 -0.04 1.64 1.67 1x2mA17 LEU 31 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.85 1x2mA17 LEU 31 HD23 0.01 -0.03 -0.02 -0.04 0.89 0.81 1x2mA17 GLU 32 H 0.01 0.48 -0.20 -0.55 8.60 8.34 1x2mA17 GLU 32 HA 0.02 -0.07 0.34 -0.75 4.29 3.82 1x2mA17 GLU 32 HB2 0.01 0.00 0.12 -0.04 2.09 2.18 1x2mA17 GLU 32 HB3 -0.00 0.12 0.05 -0.04 1.99 2.12 1x2mA17 GLU 32 HG2 0.01 -0.08 0.08 -0.04 2.34 2.31 1x2mA17 GLU 32 HG3 0.01 -0.02 0.02 -0.04 2.34 2.30 1x2mA17 GLY 33 H -0.01 0.42 -0.34 -0.55 8.43 7.95 1x2mA17 GLY 33 HA2 -0.02 -0.01 0.38 -0.51 4.01 3.85 1x2mA17 GLY 33 HA3 -0.02 0.08 0.34 -0.51 4.01 3.90 1x2mA17 LEU 34 H -0.02 0.42 -0.07 -0.55 8.37 8.15 1x2mA17 LEU 34 HA -0.11 -0.01 0.46 -0.75 4.35 3.94 1x2mA17 LEU 34 HB2 -0.01 0.18 0.15 -0.04 1.64 1.92 1x2mA17 LEU 34 HB3 -0.17 -0.07 0.00 -0.04 1.64 1.36 1x2mA17 LEU 34 HG -0.01 0.03 0.02 -0.04 1.64 1.65 1x2mA17 LEU 34 HD13 0.13 -0.01 -0.02 -0.04 0.93 0.99 1x2mA17 LEU 34 HD23 -0.13 -0.02 -0.03 -0.04 0.89 0.66 1x2mA17 SER 35 H -0.03 0.47 -0.27 -0.55 8.46 8.09 1x2mA17 SER 35 HA -0.04 -0.09 0.24 -0.75 4.49 3.85 1x2mA17 SER 35 HB2 0.04 0.12 0.12 -0.04 3.95 4.19 1x2mA17 SER 35 HB3 0.02 -0.09 0.13 -0.04 3.93 3.95 1x2mA17 LYS 36 H -0.06 0.36 -0.58 -0.55 8.42 7.58 1x2mA17 LYS 36 HA -0.05 0.04 0.47 -0.75 4.32 4.04 1x2mA17 LYS 36 HB2 -0.04 -0.04 0.10 -0.04 1.87 1.85 1x2mA17 LYS 36 HB3 -0.06 0.14 0.21 -0.04 1.79 2.04 1x2mA17 LYS 36 HG2 -0.04 -0.03 -0.01 -0.04 1.46 1.34 1x2mA17 LYS 36 HG3 -0.06 0.05 -0.32 -0.04 1.46 1.09 1x2mA17 LYS 36 HD2 -0.03 0.02 0.04 -0.04 1.69 1.68 1x2mA17 LYS 36 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.60 1x2mA17 LYS 36 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.89 1x2mA17 LYS 36 HE3 -0.03 0.02 -0.04 -0.04 2.99 2.90 1x2mA17 GLN 37 H -0.12 0.17 0.11 -0.55 8.47 8.07 1x2mA17 GLN 37 HA -0.13 0.04 0.42 -0.75 4.36 3.94 1x2mA17 GLN 37 HB2 -0.21 -0.06 0.20 -0.04 2.15 2.04 1x2mA17 GLN 37 HB3 -0.17 0.06 0.03 -0.04 2.02 1.89 1x2mA17 GLN 37 HG2 -0.09 -0.01 0.07 -0.04 2.40 2.32 1x2mA17 GLN 37 HG3 -0.10 0.03 0.11 -0.04 2.39 2.39 1x2mA17 GLN 37 HE21 -0.08 -0.02 -0.01 -0.04 6.97 6.82 1x2mA17 GLN 37 HE22 -0.07 -0.01 -0.00 -0.04 7.69 7.57 1x2mA17 LEU 38 H -0.38 0.53 0.02 -0.55 8.37 8.00 1x2mA17 LEU 38 HA -0.81 0.03 0.42 -0.75 4.35 3.23 1x2mA17 LEU 38 HB2 -0.98 -0.11 -0.16 -0.04 1.64 0.35 1x2mA17 LEU 38 HB3 -2.78 -0.03 0.03 -0.04 1.64 -1.18 1x2mA17 LEU 38 HG -0.46 0.07 0.03 -0.04 1.64 1.24 1x2mA17 LEU 38 HD13 -0.46 -0.03 -0.07 -0.04 0.93 0.33 1x2mA17 LEU 38 HD23 -0.66 -0.03 0.10 -0.04 0.89 0.25 1x2mA17 ASP 39 H -0.28 0.19 -0.72 -0.55 8.40 7.04 1x2mA17 ASP 39 HA -0.03 0.15 0.40 -0.75 4.63 4.40 1x2mA17 ASP 39 HB2 0.11 0.07 0.25 -0.04 2.71 3.10 1x2mA17 ASP 39 HB3 0.05 -0.13 0.19 -0.04 2.70 2.77 1x2mA17 TRP 40 H -0.11 0.05 -0.20 -0.55 7.97 7.16 1x2mA17 TRP 40 HA 0.01 0.22 0.86 -0.75 4.62 4.95 1x2mA17 TRP 40 HB2 0.01 -0.05 -0.23 -0.04 3.23 2.92 1x2mA17 TRP 40 HB3 0.02 -0.13 0.02 -0.04 3.23 3.09 1x2mA17 TRP 40 HD1 -0.01 0.19 -0.77 -0.04 7.22 6.60 1x2mA17 TRP 40 HE1 -0.02 -0.02 0.02 -0.04 10.20 10.13 1x2mA17 TRP 40 HE3 0.01 -0.05 -0.25 -0.04 7.59 7.25 1x2mA17 TRP 40 HZ2 -0.05 -0.03 -0.00 -0.04 7.44 7.31 1x2mA17 TRP 40 HZ3 -0.12 -0.02 -0.01 -0.04 7.13 6.94 1x2mA17 TRP 40 HH2 -0.15 -0.06 -0.08 -0.04 7.19 6.86 1x2mA17 ASP 41 H 0.23 0.13 0.14 -0.55 8.40 8.35 1x2mA17 ASP 41 HA 0.10 0.22 0.61 -0.75 4.63 4.81 1x2mA17 ASP 41 HB2 0.09 -0.07 0.19 -0.04 2.71 2.87 1x2mA17 ASP 41 HB3 0.07 -0.03 0.10 -0.04 2.70 2.80 1x2mA17 VAL 42 H 0.07 0.25 0.16 -0.55 8.24 8.18 1x2mA17 VAL 42 HA 0.08 0.10 0.22 -0.75 4.13 3.78 1x2mA17 VAL 42 HB 0.05 -0.01 0.05 -0.04 2.12 2.16 1x2mA17 VAL 42 HG13 0.04 0.00 -0.02 -0.04 0.97 0.95 1x2mA17 VAL 42 HG23 0.04 0.02 0.09 -0.04 0.95 1.05 1x2mA17 ARG 43 H 0.08 -0.04 -0.74 -0.55 8.46 7.21 1x2mA17 ARG 43 HA 0.08 0.15 0.66 -0.75 4.34 4.48 1x2mA17 ARG 43 HB2 0.06 -0.04 0.04 -0.04 1.90 1.91 1x2mA17 ARG 43 HB3 0.06 0.06 -0.03 -0.04 1.80 1.85 1x2mA17 ARG 43 HG2 0.05 0.05 -0.02 -0.04 1.67 1.71 1x2mA17 ARG 43 HG3 0.05 -0.07 -0.06 -0.04 1.67 1.55 1x2mA17 ARG 43 HD2 0.03 0.02 -0.02 -0.04 3.22 3.21 1x2mA17 ARG 43 HD3 0.03 0.00 -0.01 -0.04 3.22 3.20 1x2mA17 SER 44 H 0.12 0.05 0.00 -0.55 8.46 8.09 1x2mA17 SER 44 HA 0.07 0.07 0.36 -0.75 4.49 4.24 1x2mA17 SER 44 HB2 0.23 -0.07 0.17 -0.04 3.95 4.23 1x2mA17 SER 44 HB3 -0.01 0.09 0.06 -0.04 3.93 4.04 1x2mA17 ILE 45 H 0.24 0.31 -0.68 -0.55 8.25 7.57 1x2mA17 ILE 45 HA 0.53 0.10 0.40 -0.75 4.18 4.46 1x2mA17 ILE 45 HB 0.22 0.08 0.02 -0.04 1.89 2.17 1x2mA17 ILE 45 HG12 0.20 -0.01 -0.23 -0.04 1.49 1.42 1x2mA17 ILE 45 HG13 0.22 0.12 -0.38 -0.04 1.21 1.13 1x2mA17 ILE 45 HG23 0.33 -0.01 -0.12 -0.04 0.93 1.08 1x2mA17 ILE 45 HD13 0.06 -0.05 -0.21 -0.04 0.88 0.64 1x2mA17 GLN 46 H 0.22 0.27 -0.05 -0.55 8.47 8.37 1x2mA17 GLN 46 HA 0.34 0.03 0.36 -0.75 4.36 4.34 1x2mA17 GLN 46 HB2 0.13 0.11 0.16 -0.04 2.15 2.51 1x2mA17 GLN 46 HB3 0.13 0.00 0.01 -0.04 2.02 2.11 1x2mA17 GLN 46 HG2 0.08 0.02 0.08 -0.04 2.40 2.55 1x2mA17 GLN 46 HG3 0.10 0.11 0.17 -0.04 2.39 2.74 1x2mA17 GLN 46 HE21 0.06 0.02 0.04 -0.04 6.97 7.05 1x2mA17 GLN 46 HE22 0.04 -0.03 0.01 -0.04 7.69 7.66 1x2mA17 ARG 47 H 0.18 0.34 -0.45 -0.55 8.46 7.98 1x2mA17 ARG 47 HA 0.10 -0.00 0.28 -0.75 4.34 3.97 1x2mA17 ARG 47 HB2 0.12 0.26 0.02 -0.04 1.90 2.26 1x2mA17 ARG 47 HB3 0.06 -0.02 -0.01 -0.04 1.80 1.79 1x2mA17 ARG 47 HG2 0.05 -0.03 0.02 -0.04 1.67 1.67 1x2mA17 ARG 47 HG3 0.08 0.12 0.01 -0.04 1.67 1.85 1x2mA17 ARG 47 HD2 0.02 -0.07 -0.05 -0.04 3.22 3.08 1x2mA17 ARG 47 HD3 -0.00 0.05 0.04 -0.04 3.22 3.26 1x2mA17 TRP 48 H 0.42 0.58 -0.40 -0.55 7.97 8.02 1x2mA17 TRP 48 HA 0.05 0.04 0.53 -0.75 4.62 4.49 1x2mA17 TRP 48 HB2 0.21 0.02 0.13 -0.04 3.23 3.55 1x2mA17 TRP 48 HB3 0.10 0.04 0.21 -0.04 3.23 3.53 1x2mA17 TRP 48 HD1 0.08 0.01 -0.00 -0.04 7.22 7.27 1x2mA17 TRP 48 HE1 0.01 -0.02 -0.04 -0.04 10.20 10.10 1x2mA17 TRP 48 HE3 -0.95 -0.01 -0.08 -0.04 7.59 6.51 1x2mA17 TRP 48 HZ2 -0.11 -0.01 -0.09 -0.04 7.44 7.19 1x2mA17 TRP 48 HZ3 -0.69 0.14 -0.16 -0.04 7.13 6.37 1x2mA17 TRP 48 HH2 -0.19 0.01 -0.23 -0.04 7.19 6.74 1x2mA17 PHE 49 H 0.69 0.28 0.08 -0.55 8.34 8.83 1x2mA17 PHE 49 HA 0.17 0.01 0.38 -0.75 4.62 4.44 1x2mA17 PHE 49 HB2 0.20 -0.01 0.19 -0.04 3.15 3.49 1x2mA17 PHE 49 HB3 0.06 0.11 0.06 -0.04 3.06 3.24 1x2mA17 PHE 49 HD2 0.13 0.01 0.01 -0.04 7.28 7.39 1x2mA17 PHE 49 HE2 0.13 -0.02 -0.02 -0.04 7.38 7.43 1x2mA17 PHE 49 HZ 0.11 -0.05 -0.05 -0.04 7.32 7.29 1x2mA17 ARG 50 H 0.22 0.73 -0.25 -0.55 8.46 8.61 1x2mA17 ARG 50 HA 0.07 0.02 0.40 -0.75 4.34 4.08 1x2mA17 ARG 50 HB2 0.05 -0.04 0.03 -0.04 1.90 1.89 1x2mA17 ARG 50 HB3 0.09 -0.04 0.00 -0.04 1.80 1.81 1x2mA17 ARG 50 HG2 0.11 0.02 -0.00 -0.04 1.67 1.75 1x2mA17 ARG 50 HG3 0.03 0.14 -0.09 -0.04 1.67 1.70 1x2mA17 ARG 50 HD2 0.05 -0.07 -0.08 -0.04 3.22 3.09 1x2mA17 ARG 50 HD3 0.05 -0.07 0.00 -0.04 3.22 3.16 1x2mA17 GLN 51 H -0.07 0.43 -0.32 -0.55 8.47 7.97 1x2mA17 GLN 51 HA -0.09 0.03 0.59 -0.75 4.36 4.15 1x2mA17 GLN 51 HB2 -0.27 0.13 0.32 -0.04 2.15 2.29 1x2mA17 GLN 51 HB3 -0.19 -0.09 0.06 -0.04 2.02 1.76 1x2mA17 GLN 51 HG2 -0.03 0.03 0.10 -0.04 2.40 2.46 1x2mA17 GLN 51 HG3 -0.03 -0.05 0.07 -0.04 2.39 2.34 1x2mA17 GLN 51 HE21 -0.04 -0.01 0.01 -0.04 6.97 6.89 1x2mA17 GLN 51 HE22 -0.03 -0.03 0.01 -0.04 7.69 7.59 1x2mA17 ARG 52 H -0.50 0.63 0.06 -0.55 8.46 8.10 1x2mA17 ARG 52 HA -0.37 0.05 0.52 -0.75 4.34 3.78 1x2mA17 ARG 52 HB2 -1.14 0.05 0.07 -0.04 1.90 0.84 1x2mA17 ARG 52 HB3 -0.66 0.00 -0.03 -0.04 1.80 1.08 1x2mA17 ARG 52 HG2 -1.29 -0.01 -0.04 -0.04 1.67 0.29 1x2mA17 ARG 52 HG3 -1.62 -0.04 -0.05 -0.04 1.67 -0.08 1x2mA17 ARG 52 HD2 -0.40 0.01 0.03 -0.04 3.22 2.81 1x2mA17 ARG 52 HD3 -0.36 0.02 0.02 -0.04 3.22 2.86 1x2mA17 ARG 53 H -0.03 0.57 -0.15 -0.55 8.46 8.30 1x2mA17 ARG 53 HA 0.22 0.02 0.45 -0.75 4.34 4.28 1x2mA17 ARG 53 HB2 0.05 0.05 0.17 -0.04 1.90 2.14 1x2mA17 ARG 53 HB3 0.04 -0.04 -0.03 -0.04 1.80 1.73 1x2mA17 ARG 53 HG2 0.02 -0.08 0.04 -0.04 1.67 1.62 1x2mA17 ARG 53 HG3 0.18 0.12 0.08 -0.04 1.67 2.01 1x2mA17 ARG 53 HD2 -0.38 0.20 -0.06 -0.04 3.22 2.93 1x2mA17 ARG 53 HD3 -0.01 -0.08 -0.13 -0.04 3.22 2.96 1x2mA17 ASN 54 H -0.03 0.27 -0.35 -0.55 8.53 7.88 1x2mA17 ASN 54 HA 0.00 0.04 0.38 -0.75 4.76 4.43 1x2mA17 ASN 54 HB2 -0.02 0.07 0.15 -0.04 2.88 3.04 1x2mA17 ASN 54 HB3 -0.04 0.08 0.10 -0.04 2.79 2.89 1x2mA17 ASN 54 HD21 -0.02 0.01 0.02 -0.04 7.03 7.00 1x2mA17 ASN 54 HD22 -0.01 -0.06 -0.01 -0.04 7.74 7.62 1x2mA17 GLN 55 H -0.08 0.21 -0.34 -0.55 8.47 7.72 1x2mA17 GLN 55 HA -0.05 -0.02 0.33 -0.75 4.36 3.87 1x2mA17 GLN 55 HB2 -0.13 0.18 0.13 -0.04 2.15 2.28 1x2mA17 GLN 55 HB3 -0.08 -0.07 0.01 -0.04 2.02 1.83 1x2mA17 GLN 55 HG2 -0.11 0.18 0.12 -0.04 2.40 2.55 1x2mA17 GLN 55 HG3 -0.12 -0.07 0.04 -0.04 2.39 2.20 1x2mA17 GLN 55 HE21 -0.06 -0.01 0.01 -0.04 6.97 6.86 1x2mA17 GLN 55 HE22 -0.04 -0.04 0.01 -0.04 7.69 7.57 1x2mA17 GLU 56 H -0.04 0.26 -0.37 -0.55 8.60 7.91 1x2mA17 GLU 56 HA -0.03 -0.09 0.37 -0.75 4.29 3.79 1x2mA17 GLU 56 HB2 0.05 0.27 0.20 -0.04 2.09 2.57 1x2mA17 GLU 56 HB3 0.05 -0.06 0.02 -0.04 1.99 1.96 1x2mA17 GLU 56 HG2 -0.06 0.13 0.12 -0.04 2.34 2.48 1x2mA17 GLU 56 HG3 0.18 -0.07 0.06 -0.04 2.34 2.47 1x2mA17 LYS 57 H -0.01 0.07 0.35 -0.55 8.42 8.28 1x2mA17 LYS 57 HA 0.00 0.23 0.94 -0.75 4.32 4.74 1x2mA17 LYS 57 HB2 -0.01 -0.01 0.20 -0.04 1.87 2.01 1x2mA17 LYS 57 HB3 -0.00 -0.22 0.14 -0.04 1.79 1.66 1x2mA17 LYS 57 HG2 -0.00 -0.02 0.05 -0.04 1.46 1.45 1x2mA17 LYS 57 HG3 -0.01 0.37 -0.04 -0.04 1.46 1.73 1x2mA17 LYS 57 HD2 -0.01 -0.02 0.06 -0.04 1.69 1.68 1x2mA17 LYS 57 HD3 -0.01 -0.10 0.05 -0.04 1.68 1.58 1x2mA17 LYS 57 HE2 -0.01 0.09 0.01 -0.04 2.99 3.04 1x2mA17 LYS 57 HE3 -0.01 -0.08 0.02 -0.04 2.99 2.88 1x2mA17 PRO 58 HA 0.01 0.10 0.41 -0.51 4.44 4.45 1x2mA17 PRO 58 HB2 0.01 -0.02 0.02 -0.04 2.28 2.25 1x2mA17 PRO 58 HB3 0.01 0.03 0.11 -0.04 2.02 2.14 1x2mA17 PRO 58 HG2 0.00 -0.01 0.05 -0.04 2.03 2.03 1x2mA17 PRO 58 HG3 0.01 0.04 0.09 -0.04 2.03 2.13 1x2mA17 PRO 58 HD2 0.00 0.08 0.26 -0.04 3.68 3.98 1x2mA17 PRO 58 HD3 0.01 0.22 0.22 -0.04 3.65 4.06 1x2mA17 SER 59 H 0.00 0.03 -0.36 -0.55 8.46 7.58 1x2mA17 SER 59 HA 0.00 -0.07 0.34 -0.75 4.49 4.01 1x2mA17 SER 59 HB2 -0.00 0.04 0.04 -0.04 3.95 3.98 1x2mA17 SER 59 HB3 -0.00 0.02 -0.02 -0.04 3.93 3.88 1x2mA17 GLY 60 H 0.00 0.04 0.09 -0.55 8.43 8.01 1x2mA17 GLY 60 HA2 0.00 0.02 0.34 -0.51 4.01 3.86 1x2mA17 GLY 60 HA3 0.00 0.22 0.66 -0.51 4.01 4.38 1x2mA17 PRO 61 HA 0.00 0.11 0.44 -0.51 4.44 4.48 1x2mA17 PRO 61 HB2 0.01 0.01 -0.04 -0.04 2.28 2.21 1x2mA17 PRO 61 HB3 0.01 0.04 0.10 -0.04 2.02 2.12 1x2mA17 PRO 61 HG2 0.01 -0.08 0.06 -0.04 2.03 1.98 1x2mA17 PRO 61 HG3 0.01 0.07 0.06 -0.04 2.03 2.13 1x2mA17 PRO 61 HD2 0.01 0.32 0.09 -0.04 3.68 4.06 1x2mA17 PRO 61 HD3 0.01 0.16 0.15 -0.04 3.65 3.92 1x2mA17 SER 62 H 0.00 0.08 -0.27 -0.55 8.46 7.72 1x2mA17 SER 62 HA 0.00 0.00 0.22 -0.75 4.49 3.97 1x2mA17 SER 62 HB2 0.00 0.03 -0.31 -0.04 3.95 3.63 1x2mA17 SER 62 HB3 0.00 0.15 0.36 -0.04 3.93 4.40 1x2mA17 SER 63 H 0.00 0.07 -0.03 -0.55 8.46 7.96 1x2mA17 SER 63 HA 0.00 0.14 0.64 -0.75 4.49 4.51 1x2mA17 SER 63 HB2 0.01 0.01 0.07 -0.04 3.95 3.99 1x2mA17 SER 63 HB3 0.01 0.02 -0.07 -0.04 3.93 3.85 1x2mA17 GLY 64 H 0.00 0.17 0.06 -0.55 8.43 8.11 1x2mA17 GLY 64 HA2 0.00 0.03 0.17 -0.51 4.01 3.70 1x2mA17 GLY 64 HA3 0.00 0.22 0.60 -0.51 4.01 4.32