============================================================================= 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. TYR 4 0.840 -4.669 14.231 -1.568 -99.200 -91.000 TYR 10 0.840 -7.223 5.590 -2.306 -99.200 -91.000 PHE 23 1.000 3.918 -4.770 1.570 -99.200 -91.000 PHE 39 1.000 -0.744 -3.086 -0.057 -99.200 -91.000 HIS 40 0.900 3.720 -4.100 -6.826 -99.200 -91.000 TRP 55 1.040 -6.663 -1.821 3.783 -99.200 -91.000 TRP6 55 1.020 -5.479 -2.126 1.782 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ha6A17 ALA 1 HA 0.01 -0.03 0.15 -0.75 4.34 3.71 1ha6A17 ALA 1 HB3 -0.01 -0.02 0.07 -0.04 1.41 1.40 1ha6A17 SER 2 H -0.04 0.02 0.03 -0.55 8.46 7.92 1ha6A17 SER 2 HA -0.04 0.12 0.42 -0.75 4.49 4.23 1ha6A17 SER 2 HB2 -0.11 0.05 0.11 -0.04 3.95 3.96 1ha6A17 SER 2 HB3 -0.13 -0.07 0.00 -0.04 3.93 3.69 1ha6A17 ASN 3 H -0.04 0.12 0.10 -0.55 8.53 8.17 1ha6A17 ASN 3 HA 0.06 0.21 0.33 -0.75 4.76 4.61 1ha6A17 ASN 3 HB2 0.08 0.03 0.16 -0.04 2.88 3.11 1ha6A17 ASN 3 HB3 0.03 0.03 0.09 -0.04 2.79 2.90 1ha6A17 ASN 3 HD21 0.26 0.01 -0.14 -0.04 7.03 7.11 1ha6A17 ASN 3 HD22 0.19 0.00 -0.09 -0.04 7.74 7.80 1ha6A17 TYR 4 H 0.15 0.11 -0.97 -0.55 8.29 7.03 1ha6A17 TYR 4 HA -0.02 0.12 0.53 -0.75 4.56 4.43 1ha6A17 TYR 4 HB2 -0.10 -0.02 -0.00 -0.04 3.06 2.89 1ha6A17 TYR 4 HB3 -0.12 -0.01 0.14 -0.04 2.98 2.95 1ha6A17 TYR 4 HD2 -0.06 -0.01 -0.28 -0.04 7.15 6.76 1ha6A17 TYR 4 HE2 -0.02 0.03 -0.05 -0.04 6.85 6.77 1ha6A17 ASP 5 H 0.08 0.32 -0.69 -0.55 8.40 7.56 1ha6A17 ASP 5 HA 0.10 0.03 0.79 -0.75 4.63 4.80 1ha6A17 ASP 5 HB2 0.06 0.11 -0.03 -0.04 2.71 2.81 1ha6A17 ASP 5 HB3 0.07 0.09 0.12 -0.04 2.70 2.93 1ha6A17 CYS 6 H 0.04 0.03 -0.21 -0.55 8.50 7.81 1ha6A17 CYS 6 HA 0.03 0.16 0.51 -0.75 4.58 4.53 1ha6A17 CYS 6 HB2 -0.01 0.03 0.17 -0.04 2.97 3.12 1ha6A17 CYS 6 HB3 -0.00 -0.11 0.10 -0.04 2.97 2.91 1ha6A17 CYS 7 H 0.05 -0.05 -0.10 -0.55 8.50 7.86 1ha6A17 CYS 7 HA 0.04 0.04 0.33 -0.75 4.58 4.23 1ha6A17 CYS 7 HB2 0.07 -0.06 -0.07 -0.04 2.97 2.88 1ha6A17 CYS 7 HB3 0.07 0.04 -0.31 -0.04 2.97 2.73 1ha6A17 LEU 8 H 0.04 0.06 0.04 -0.55 8.37 7.97 1ha6A17 LEU 8 HA 0.04 0.09 0.26 -0.75 4.35 3.99 1ha6A17 LEU 8 HB2 0.04 -0.03 0.10 -0.04 1.64 1.71 1ha6A17 LEU 8 HB3 0.04 0.04 0.03 -0.04 1.64 1.71 1ha6A17 LEU 8 HG 0.03 0.03 0.08 -0.04 1.64 1.74 1ha6A17 LEU 8 HD13 0.04 -0.02 0.05 -0.04 0.93 0.96 1ha6A17 LEU 8 HD23 0.03 0.00 0.04 -0.04 0.89 0.92 1ha6A17 SER 9 H 0.07 -0.04 -0.86 -0.55 8.46 7.08 1ha6A17 SER 9 HA 0.09 0.09 0.33 -0.75 4.49 4.25 1ha6A17 SER 9 HB2 0.07 0.04 0.08 -0.04 3.95 4.11 1ha6A17 SER 9 HB3 0.06 0.16 0.17 -0.04 3.93 4.27 1ha6A17 TYR 10 H 0.21 0.17 0.05 -0.55 8.29 8.17 1ha6A17 TYR 10 HA 0.07 0.05 0.55 -0.75 4.56 4.47 1ha6A17 TYR 10 HB2 0.07 0.09 0.17 -0.04 3.06 3.35 1ha6A17 TYR 10 HB3 0.06 0.02 -0.03 -0.04 2.98 2.99 1ha6A17 TYR 10 HD2 0.07 0.01 -0.07 -0.04 7.15 7.12 1ha6A17 TYR 10 HE2 0.09 -0.03 0.07 -0.04 6.85 6.94 1ha6A17 ILE 11 H -0.80 0.59 0.27 -0.55 8.25 7.76 1ha6A17 ILE 11 HA -0.11 0.05 0.43 -0.75 4.18 3.80 1ha6A17 ILE 11 HB -0.09 -0.02 -0.27 -0.04 1.89 1.47 1ha6A17 ILE 11 HG12 0.31 -0.07 -0.15 -0.04 1.49 1.54 1ha6A17 ILE 11 HG13 -0.10 -0.10 -0.67 -0.04 1.21 0.29 1ha6A17 ILE 11 HG23 -0.47 -0.01 0.11 -0.04 0.93 0.52 1ha6A17 ILE 11 HD13 -0.04 0.05 -0.04 -0.04 0.88 0.81 1ha6A17 GLN 12 H -0.02 0.47 0.35 -0.55 8.47 8.72 1ha6A17 GLN 12 HA 0.07 0.06 0.25 -0.75 4.36 3.98 1ha6A17 GLN 12 HB2 0.02 -0.01 0.09 -0.04 2.15 2.21 1ha6A17 GLN 12 HB3 0.04 0.09 0.11 -0.04 2.02 2.22 1ha6A17 GLN 12 HG2 -0.01 -0.02 0.08 -0.04 2.40 2.41 1ha6A17 GLN 12 HG3 -0.03 0.02 -0.18 -0.04 2.39 2.16 1ha6A17 GLN 12 HE21 0.01 0.04 0.02 -0.04 6.97 7.00 1ha6A17 GLN 12 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.64 1ha6A17 THR 13 H -0.09 -0.01 -0.62 -0.55 8.28 7.01 1ha6A17 THR 13 HA -0.12 0.19 0.61 -0.75 4.39 4.31 1ha6A17 THR 13 HB -0.09 -0.06 -0.14 -0.04 4.32 3.98 1ha6A17 THR 13 HG23 -0.17 -0.01 -0.20 -0.04 1.22 0.80 1ha6A17 PRO 14 HA -1.18 -0.01 0.45 -0.51 4.44 3.18 1ha6A17 PRO 14 HB2 -1.40 -0.04 0.06 -0.04 2.28 0.86 1ha6A17 PRO 14 HB3 -0.23 -0.02 0.08 -0.04 2.02 1.81 1ha6A17 PRO 14 HG2 -0.26 0.02 0.11 -0.04 2.03 1.87 1ha6A17 PRO 14 HG3 -0.02 0.04 0.07 -0.04 2.03 2.07 1ha6A17 PRO 14 HD2 -0.17 0.14 0.15 -0.04 3.68 3.76 1ha6A17 PRO 14 HD3 -0.09 0.26 0.01 -0.04 3.65 3.79 1ha6A17 LEU 15 H -1.17 0.10 0.22 -0.55 8.37 6.97 1ha6A17 LEU 15 HA -0.49 0.20 0.67 -0.75 4.35 3.97 1ha6A17 LEU 15 HB2 -0.27 0.04 0.08 -0.04 1.64 1.45 1ha6A17 LEU 15 HB3 -0.30 0.06 -0.00 -0.04 1.64 1.36 1ha6A17 LEU 15 HG -0.45 -0.12 0.07 -0.04 1.64 1.10 1ha6A17 LEU 15 HD13 -0.18 0.01 -0.09 -0.04 0.93 0.63 1ha6A17 LEU 15 HD23 -0.20 0.10 0.07 -0.04 0.89 0.82 1ha6A17 PRO 16 HA -0.08 0.07 0.55 -0.51 4.44 4.47 1ha6A17 PRO 16 HB2 -0.06 -0.10 -0.04 -0.04 2.28 2.04 1ha6A17 PRO 16 HB3 -0.09 0.09 0.09 -0.04 2.02 2.07 1ha6A17 PRO 16 HG2 -0.11 -0.01 -0.04 -0.04 2.03 1.83 1ha6A17 PRO 16 HG3 -0.10 0.11 0.03 -0.04 2.03 2.03 1ha6A17 PRO 16 HD2 -0.20 0.11 0.17 -0.04 3.68 3.72 1ha6A17 PRO 16 HD3 -0.23 0.21 0.17 -0.04 3.65 3.76 1ha6A17 SER 17 H 0.03 0.17 0.16 -0.55 8.46 8.27 1ha6A17 SER 17 HA -0.12 0.08 0.19 -0.75 4.49 3.88 1ha6A17 SER 17 HB2 -0.06 0.07 0.16 -0.04 3.95 4.08 1ha6A17 SER 17 HB3 -0.00 0.05 0.15 -0.04 3.93 4.09 1ha6A17 ARG 18 H -0.05 0.01 -0.74 -0.55 8.46 7.13 1ha6A17 ARG 18 HA -0.02 0.13 0.25 -0.75 4.34 3.95 1ha6A17 ARG 18 HB2 -0.03 -0.10 0.00 -0.04 1.90 1.73 1ha6A17 ARG 18 HB3 -0.04 0.06 -0.03 -0.04 1.80 1.75 1ha6A17 ARG 18 HG2 -0.01 0.05 0.07 -0.04 1.67 1.73 1ha6A17 ARG 18 HG3 -0.01 -0.00 -0.02 -0.04 1.67 1.60 1ha6A17 ARG 18 HD2 -0.02 0.01 -0.00 -0.04 3.22 3.16 1ha6A17 ARG 18 HD3 -0.01 0.03 0.00 -0.04 3.22 3.20 1ha6A17 ALA 19 H -0.08 0.24 -0.52 -0.55 8.40 7.50 1ha6A17 ALA 19 HA -0.03 0.17 0.65 -0.75 4.34 4.37 1ha6A17 ALA 19 HB3 -0.09 0.01 0.03 -0.04 1.41 1.32 1ha6A17 ILE 20 H -0.05 0.45 -0.08 -0.55 8.25 8.02 1ha6A17 ILE 20 HA 0.02 -0.02 0.44 -0.75 4.18 3.87 1ha6A17 ILE 20 HB -0.13 0.18 0.17 -0.04 1.89 2.06 1ha6A17 ILE 20 HG12 -0.73 -0.02 -0.11 -0.04 1.49 0.58 1ha6A17 ILE 20 HG13 -0.34 -0.03 -0.14 -0.04 1.21 0.66 1ha6A17 ILE 20 HG23 -0.03 0.00 -0.27 -0.04 0.93 0.59 1ha6A17 ILE 20 HD13 -0.28 -0.03 -0.38 -0.04 0.88 0.15 1ha6A17 VAL 21 H 0.11 0.17 0.30 -0.55 8.24 8.27 1ha6A17 VAL 21 HA 0.10 0.11 0.67 -0.75 4.13 4.26 1ha6A17 VAL 21 HB 0.08 -0.10 0.07 -0.04 2.12 2.13 1ha6A17 VAL 21 HG13 0.10 0.06 -0.06 -0.04 0.97 1.03 1ha6A17 VAL 21 HG23 0.05 -0.01 -0.02 -0.04 0.95 0.94 1ha6A17 GLY 22 H 0.27 0.40 0.10 -0.55 8.43 8.65 1ha6A17 GLY 22 HA2 0.22 0.05 0.34 -0.51 4.01 4.11 1ha6A17 GLY 22 HA3 0.30 0.09 0.53 -0.51 4.01 4.42 1ha6A17 PHE 23 H 0.22 0.27 0.14 -0.55 8.34 8.41 1ha6A17 PHE 23 HA -0.13 0.20 0.36 -0.75 4.62 4.30 1ha6A17 PHE 23 HB2 -0.56 0.06 -0.06 -0.04 3.15 2.56 1ha6A17 PHE 23 HB3 0.19 -0.11 0.10 -0.04 3.06 3.20 1ha6A17 PHE 23 HD2 -0.17 -0.05 -0.32 -0.04 7.28 6.70 1ha6A17 PHE 23 HE2 0.01 0.02 -0.37 -0.04 7.38 6.99 1ha6A17 PHE 23 HZ 0.04 0.13 -0.03 -0.04 7.32 7.42 1ha6A17 THR 24 H -0.14 0.72 0.28 -0.55 8.28 8.58 1ha6A17 THR 24 HA -0.25 0.16 0.80 -0.75 4.39 4.35 1ha6A17 THR 24 HB -0.03 -0.01 -0.04 -0.04 4.32 4.20 1ha6A17 THR 24 HG23 -0.07 -0.01 0.09 -0.04 1.22 1.20 1ha6A17 ARG 25 H -0.12 0.18 0.19 -0.55 8.46 8.16 1ha6A17 ARG 25 HA -0.11 0.15 0.86 -0.75 4.34 4.48 1ha6A17 ARG 25 HB2 -0.08 -0.00 0.11 -0.04 1.90 1.89 1ha6A17 ARG 25 HB3 -0.07 0.03 0.02 -0.04 1.80 1.74 1ha6A17 ARG 25 HG2 -0.08 0.02 -0.02 -0.04 1.67 1.54 1ha6A17 ARG 25 HG3 -0.13 -0.04 -0.03 -0.04 1.67 1.43 1ha6A17 ARG 25 HD2 -0.07 0.07 -0.03 -0.04 3.22 3.15 1ha6A17 ARG 25 HD3 -0.06 -0.01 0.00 -0.04 3.22 3.11 1ha6A17 GLN 26 H -0.08 0.53 0.31 -0.55 8.47 8.68 1ha6A17 GLN 26 HA -0.04 0.08 0.86 -0.75 4.36 4.50 1ha6A17 GLN 26 HB2 -0.04 -0.02 -0.12 -0.04 2.15 1.92 1ha6A17 GLN 26 HB3 -0.05 0.02 0.10 -0.04 2.02 2.04 1ha6A17 GLN 26 HG2 -0.04 0.24 -0.17 -0.04 2.40 2.38 1ha6A17 GLN 26 HG3 -0.03 -0.02 -0.02 -0.04 2.39 2.28 1ha6A17 GLN 26 HE21 -0.04 0.70 -0.21 -0.04 6.97 7.38 1ha6A17 GLN 26 HE22 0.01 -0.13 -0.20 -0.04 7.69 7.33 1ha6A17 MET 27 H -0.04 0.11 0.05 -0.55 8.47 8.05 1ha6A17 MET 27 HA -0.04 0.13 0.57 -0.75 4.52 4.43 1ha6A17 MET 27 HB2 -0.03 0.02 -0.04 -0.04 2.15 2.05 1ha6A17 MET 27 HB3 -0.03 0.05 0.01 -0.04 2.03 2.02 1ha6A17 MET 27 HG2 -0.03 -0.09 -0.12 -0.04 2.63 2.34 1ha6A17 MET 27 HG3 -0.02 0.04 -0.10 -0.04 2.56 2.43 1ha6A17 MET 27 HE3 -0.02 -0.01 0.01 -0.04 2.10 2.05 1ha6A17 ALA 28 H -0.04 0.18 -0.08 -0.55 8.40 7.92 1ha6A17 ALA 28 HA -0.06 0.17 0.39 -0.75 4.34 4.08 1ha6A17 ALA 28 HB3 -0.06 0.04 -0.18 -0.04 1.41 1.16 1ha6A17 ASP 29 H -0.03 0.75 0.16 -0.55 8.40 8.73 1ha6A17 ASP 29 HA -0.02 0.04 0.26 -0.75 4.63 4.16 1ha6A17 ASP 29 HB2 -0.02 -0.10 -0.21 -0.04 2.71 2.34 1ha6A17 ASP 29 HB3 -0.01 -0.03 -0.18 -0.04 2.70 2.44 1ha6A17 GLU 30 H -0.02 0.02 -0.00 -0.55 8.60 8.06 1ha6A17 GLU 30 HA -0.01 0.13 0.45 -0.75 4.29 4.11 1ha6A17 GLU 30 HB2 -0.02 0.02 0.11 -0.04 2.09 2.16 1ha6A17 GLU 30 HB3 -0.01 -0.08 0.14 -0.04 1.99 1.99 1ha6A17 GLU 30 HG2 -0.01 0.08 0.13 -0.04 2.34 2.50 1ha6A17 GLU 30 HG3 -0.01 0.05 0.06 -0.04 2.34 2.40 1ha6A17 ALA 31 H -0.01 0.11 0.10 -0.55 8.40 8.06 1ha6A17 ALA 31 HA -0.00 0.10 0.28 -0.75 4.34 3.97 1ha6A17 ALA 31 HB3 0.00 0.00 0.06 -0.04 1.41 1.44 1ha6A17 CYS 32 H -0.02 -0.02 -0.73 -0.55 8.50 7.19 1ha6A17 CYS 32 HA -0.03 0.09 0.82 -0.75 4.58 4.70 1ha6A17 CYS 32 HB2 -0.03 -0.03 0.03 -0.04 2.97 2.91 1ha6A17 CYS 32 HB3 -0.05 0.17 -0.03 -0.04 2.97 3.02 1ha6A17 ASP 33 H -0.07 0.14 0.10 -0.55 8.40 8.03 1ha6A17 ASP 33 HA -0.06 0.13 0.63 -0.75 4.63 4.58 1ha6A17 ASP 33 HB2 -0.03 0.08 -0.02 -0.04 2.71 2.70 1ha6A17 ASP 33 HB3 -0.09 0.00 -0.01 -0.04 2.70 2.56 1ha6A17 ILE 34 H -0.14 0.12 -0.16 -0.55 8.25 7.52 1ha6A17 ILE 34 HA -0.25 0.18 0.73 -0.75 4.18 4.09 1ha6A17 ILE 34 HB -0.39 0.05 -0.02 -0.04 1.89 1.49 1ha6A17 ILE 34 HG12 -0.19 -0.17 -0.10 -0.04 1.49 0.99 1ha6A17 ILE 34 HG13 -0.11 0.04 -0.49 -0.04 1.21 0.61 1ha6A17 ILE 34 HG23 -1.37 -0.00 -0.24 -0.04 0.93 -0.72 1ha6A17 ILE 34 HD13 -0.13 -0.02 -0.08 -0.04 0.88 0.61 1ha6A17 ASN 35 H -0.10 0.13 0.05 -0.55 8.53 8.06 1ha6A17 ASN 35 HA -0.05 0.37 0.59 -0.75 4.76 4.91 1ha6A17 ASN 35 HB2 -0.03 -0.06 0.18 -0.04 2.88 2.93 1ha6A17 ASN 35 HB3 -0.04 0.05 0.11 -0.04 2.79 2.87 1ha6A17 ASN 35 HD21 -0.03 0.02 0.04 -0.04 7.03 7.02 1ha6A17 ASN 35 HD22 -0.03 -0.02 0.03 -0.04 7.74 7.68 1ha6A17 ALA 36 H -0.04 0.40 0.28 -0.55 8.40 8.50 1ha6A17 ALA 36 HA 0.01 0.19 -0.02 -0.75 4.34 3.76 1ha6A17 ALA 36 HB3 0.05 -0.05 -0.21 -0.04 1.41 1.16 1ha6A17 ILE 37 H -0.08 0.24 0.16 -0.55 8.25 8.02 1ha6A17 ILE 37 HA -0.23 0.21 0.92 -0.75 4.18 4.33 1ha6A17 ILE 37 HB -0.47 -0.11 0.20 -0.04 1.89 1.47 1ha6A17 ILE 37 HG12 -0.16 0.30 -0.20 -0.04 1.49 1.39 1ha6A17 ILE 37 HG13 -0.24 -0.09 -0.15 -0.04 1.21 0.70 1ha6A17 ILE 37 HG23 -0.75 0.01 -0.11 -0.04 0.93 0.04 1ha6A17 ILE 37 HD13 -0.12 0.08 -0.19 -0.04 0.88 0.61 1ha6A17 ILE 38 H -0.20 0.41 0.02 -0.55 8.25 7.93 1ha6A17 ILE 38 HA -0.11 0.25 0.68 -0.75 4.18 4.25 1ha6A17 ILE 38 HB -0.10 0.04 -0.03 -0.04 1.89 1.76 1ha6A17 ILE 38 HG12 0.01 0.01 -0.09 -0.04 1.49 1.37 1ha6A17 ILE 38 HG13 -0.04 -0.05 -0.14 -0.04 1.21 0.95 1ha6A17 ILE 38 HG23 -0.03 -0.01 -0.09 -0.04 0.93 0.76 1ha6A17 ILE 38 HD13 -0.02 0.00 -0.17 -0.04 0.88 0.65 1ha6A17 PHE 39 H 0.04 0.85 0.51 -0.55 8.34 9.19 1ha6A17 PHE 39 HA -0.05 0.10 0.86 -0.75 4.62 4.77 1ha6A17 PHE 39 HB2 0.01 -0.02 0.17 -0.04 3.15 3.27 1ha6A17 PHE 39 HB3 0.01 -0.02 -0.00 -0.04 3.06 3.00 1ha6A17 PHE 39 HD2 -0.05 0.03 -0.02 -0.04 7.28 7.20 1ha6A17 PHE 39 HE2 -0.86 -0.04 -0.05 -0.04 7.38 6.39 1ha6A17 PHE 39 HZ -0.46 -0.01 0.01 -0.04 7.32 6.82 1ha6A17 HIS 40 H 0.22 0.72 0.21 -0.55 8.41 9.02 1ha6A17 HIS 40 HA 0.12 0.17 0.71 -0.75 4.63 4.87 1ha6A17 HIS 40 HB2 0.12 -0.04 0.28 -0.04 3.26 3.58 1ha6A17 HIS 40 HB3 0.08 0.01 0.14 -0.04 3.20 3.38 1ha6A17 HIS 40 HD2 0.09 -0.11 -0.54 -0.04 6.97 6.37 1ha6A17 HIS 40 HE1 0.03 -0.05 -0.12 -0.04 7.75 7.57 1ha6A17 THR 41 H 0.12 0.21 -0.03 -0.55 8.28 8.03 1ha6A17 THR 41 HA 0.08 -0.11 0.88 -0.75 4.39 4.48 1ha6A17 THR 41 HB -0.00 0.04 0.23 -0.04 4.32 4.54 1ha6A17 THR 41 HG23 -0.03 -0.02 -0.11 -0.04 1.22 1.03 1ha6A17 LYS 42 H 0.02 0.28 0.20 -0.55 8.42 8.36 1ha6A17 LYS 42 HA 0.04 0.21 0.71 -0.75 4.32 4.53 1ha6A17 LYS 42 HB2 0.02 0.01 0.13 -0.04 1.87 1.99 1ha6A17 LYS 42 HB3 0.03 0.01 0.06 -0.04 1.79 1.85 1ha6A17 LYS 42 HG2 0.01 0.02 0.04 -0.04 1.46 1.49 1ha6A17 LYS 42 HG3 0.01 0.02 -0.21 -0.04 1.46 1.23 1ha6A17 LYS 42 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.64 1ha6A17 LYS 42 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 1ha6A17 LYS 42 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 1ha6A17 LYS 42 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1ha6A17 LYS 43 H 0.01 0.02 -0.20 -0.55 8.42 7.70 1ha6A17 LYS 43 HA 0.01 0.17 0.56 -0.75 4.32 4.31 1ha6A17 LYS 43 HB2 -0.00 0.01 -0.21 -0.04 1.87 1.62 1ha6A17 LYS 43 HB3 -0.01 -0.01 0.09 -0.04 1.79 1.82 1ha6A17 LYS 43 HG2 -0.01 -0.01 0.12 -0.04 1.46 1.52 1ha6A17 LYS 43 HG3 -0.00 0.05 0.09 -0.04 1.46 1.56 1ha6A17 LYS 43 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 1ha6A17 LYS 43 HD3 -0.02 -0.02 0.03 -0.04 1.68 1.64 1ha6A17 LYS 43 HE2 -0.01 -0.00 0.03 -0.04 2.99 2.96 1ha6A17 LYS 43 HE3 -0.01 0.00 0.01 -0.04 2.99 2.96 1ha6A17 ARG 44 H 0.03 0.32 -0.24 -0.55 8.46 8.02 1ha6A17 ARG 44 HA 0.01 0.02 0.35 -0.75 4.34 3.97 1ha6A17 ARG 44 HB2 -0.01 -0.13 -0.22 -0.04 1.90 1.50 1ha6A17 ARG 44 HB3 0.02 0.13 -0.05 -0.04 1.80 1.86 1ha6A17 ARG 44 HG2 -0.00 -0.02 0.08 -0.04 1.67 1.68 1ha6A17 ARG 44 HG3 -0.02 0.15 0.19 -0.04 1.67 1.95 1ha6A17 ARG 44 HD2 -0.06 -0.05 -0.02 -0.04 3.22 3.05 1ha6A17 ARG 44 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.11 1ha6A17 LYS 45 H 0.03 0.10 0.05 -0.55 8.42 8.04 1ha6A17 LYS 45 HA 0.08 0.09 0.50 -0.75 4.32 4.24 1ha6A17 LYS 45 HB2 0.06 -0.09 0.18 -0.04 1.87 1.98 1ha6A17 LYS 45 HB3 0.04 0.01 0.11 -0.04 1.79 1.91 1ha6A17 LYS 45 HG2 0.03 -0.02 0.02 -0.04 1.46 1.46 1ha6A17 LYS 45 HG3 0.05 0.10 -0.21 -0.04 1.46 1.36 1ha6A17 LYS 45 HD2 0.05 0.10 0.00 -0.04 1.69 1.80 1ha6A17 LYS 45 HD3 0.04 -0.04 0.04 -0.04 1.68 1.68 1ha6A17 LYS 45 HE2 0.03 -0.01 0.00 -0.04 2.99 2.96 1ha6A17 LYS 45 HE3 0.03 0.03 -0.02 -0.04 2.99 2.99 1ha6A17 SER 46 H 0.12 0.04 0.14 -0.55 8.46 8.21 1ha6A17 SER 46 HA 0.13 0.39 0.57 -0.75 4.49 4.83 1ha6A17 SER 46 HB2 0.09 -0.05 -0.00 -0.04 3.95 3.94 1ha6A17 SER 46 HB3 0.25 0.03 0.09 -0.04 3.93 4.25 1ha6A17 VAL 47 H 0.06 0.68 0.45 -0.55 8.24 8.87 1ha6A17 VAL 47 HA 0.07 0.16 0.85 -0.75 4.13 4.46 1ha6A17 VAL 47 HB 0.18 0.03 0.17 -0.04 2.12 2.46 1ha6A17 VAL 47 HG13 0.32 -0.03 -0.09 -0.04 0.97 1.13 1ha6A17 VAL 47 HG23 0.04 0.06 -0.07 -0.04 0.95 0.93 1ha6A17 CYS 48 H 0.04 0.32 0.03 -0.55 8.50 8.34 1ha6A17 CYS 48 HA 0.02 0.21 0.75 -0.75 4.58 4.80 1ha6A17 CYS 48 HB2 0.06 0.10 0.01 -0.04 2.97 3.09 1ha6A17 CYS 48 HB3 0.09 -0.03 -0.00 -0.04 2.97 3.00 1ha6A17 ALA 49 H 0.04 0.65 0.22 -0.55 8.40 8.77 1ha6A17 ALA 49 HA -0.21 0.13 0.99 -0.75 4.34 4.50 1ha6A17 ALA 49 HB3 0.21 0.03 0.00 -0.04 1.41 1.60 1ha6A17 ASP 50 H 0.35 0.13 0.20 -0.55 8.40 8.54 1ha6A17 ASP 50 HA 0.12 0.34 0.31 -0.75 4.63 4.64 1ha6A17 ASP 50 HB2 0.48 -0.02 0.20 -0.04 2.71 3.32 1ha6A17 ASP 50 HB3 0.17 -0.09 0.02 -0.04 2.70 2.76 1ha6A17 PRO 51 HA -0.11 0.02 0.56 -0.51 4.44 4.40 1ha6A17 PRO 51 HB2 -0.04 0.05 0.17 -0.04 2.28 2.41 1ha6A17 PRO 51 HB3 -0.08 0.03 0.01 -0.04 2.02 1.94 1ha6A17 PRO 51 HG2 -0.02 0.03 0.03 -0.04 2.03 2.04 1ha6A17 PRO 51 HG3 -0.04 0.05 -0.04 -0.04 2.03 1.96 1ha6A17 PRO 51 HD2 0.01 0.25 0.07 -0.04 3.68 3.97 1ha6A17 PRO 51 HD3 -0.02 0.09 -0.29 -0.04 3.65 3.38 1ha6A17 LYS 52 H 0.01 0.42 -0.58 -0.55 8.42 7.71 1ha6A17 LYS 52 HA 0.01 0.23 0.77 -0.75 4.32 4.58 1ha6A17 LYS 52 HB2 0.09 -0.01 -0.05 -0.04 1.87 1.87 1ha6A17 LYS 52 HB3 0.05 0.03 0.10 -0.04 1.79 1.93 1ha6A17 LYS 52 HG2 0.07 -0.12 -0.27 -0.04 1.46 1.10 1ha6A17 LYS 52 HG3 0.07 0.02 -0.06 -0.04 1.46 1.45 1ha6A17 LYS 52 HD2 0.02 0.11 -0.11 -0.04 1.69 1.67 1ha6A17 LYS 52 HD3 0.03 0.00 -0.28 -0.04 1.68 1.38 1ha6A17 LYS 52 HE2 0.03 0.01 -0.03 -0.04 2.99 2.97 1ha6A17 LYS 52 HE3 0.06 -0.02 -0.03 -0.04 2.99 2.95 1ha6A17 GLN 53 H -0.07 0.09 0.09 -0.55 8.47 8.04 1ha6A17 GLN 53 HA 0.07 0.26 0.85 -0.75 4.36 4.78 1ha6A17 GLN 53 HB2 -0.27 -0.09 -0.01 -0.04 2.15 1.74 1ha6A17 GLN 53 HB3 0.28 -0.10 0.09 -0.04 2.02 2.24 1ha6A17 GLN 53 HG2 0.51 0.05 0.01 -0.04 2.40 2.93 1ha6A17 GLN 53 HG3 0.20 0.12 -0.15 -0.04 2.39 2.53 1ha6A17 GLN 53 HE21 0.71 -0.02 0.02 -0.04 6.97 7.64 1ha6A17 GLN 53 HE22 0.29 -0.09 0.07 -0.04 7.69 7.92 1ha6A17 ASN 54 H 0.10 0.16 0.15 -0.55 8.53 8.39 1ha6A17 ASN 54 HA -0.01 0.17 0.28 -0.75 4.76 4.45 1ha6A17 ASN 54 HB2 0.05 0.06 0.02 -0.04 2.88 2.97 1ha6A17 ASN 54 HB3 0.05 0.09 0.07 -0.04 2.79 2.96 1ha6A17 ASN 54 HD21 0.09 0.05 -0.08 -0.04 7.03 7.05 1ha6A17 ASN 54 HD22 0.13 0.04 0.02 -0.04 7.74 7.89 1ha6A17 TRP 55 H 0.30 0.12 0.05 -0.55 7.97 7.89 1ha6A17 TRP 55 HA -0.04 0.06 0.32 -0.75 4.62 4.21 1ha6A17 TRP 55 HB2 -0.11 0.05 0.09 -0.04 3.23 3.22 1ha6A17 TRP 55 HB3 -0.05 0.04 0.09 -0.04 3.23 3.26 1ha6A17 TRP 55 HD1 -0.02 -0.02 0.04 -0.04 7.22 7.19 1ha6A17 TRP 55 HE1 -0.00 0.07 0.01 -0.04 10.20 10.24 1ha6A17 TRP 55 HE3 -0.33 -0.07 -0.20 -0.04 7.59 6.95 1ha6A17 TRP 55 HZ2 -0.06 0.02 -0.01 -0.04 7.44 7.35 1ha6A17 TRP 55 HZ3 -1.01 0.00 -0.08 -0.04 7.13 6.01 1ha6A17 TRP 55 HH2 -0.11 0.02 -0.03 -0.04 7.19 7.02 1ha6A17 VAL 56 H -1.72 0.05 -0.25 -0.55 8.24 5.77 1ha6A17 VAL 56 HA -0.64 0.07 0.30 -0.75 4.13 3.11 1ha6A17 VAL 56 HB -1.07 -0.09 0.02 -0.04 2.12 0.93 1ha6A17 VAL 56 HG13 -0.27 0.08 -0.21 -0.04 0.97 0.53 1ha6A17 VAL 56 HG23 -1.35 0.02 -0.09 -0.04 0.95 -0.51 1ha6A17 LYS 57 H -0.27 0.38 -0.13 -0.55 8.42 7.84 1ha6A17 LYS 57 HA -0.08 0.02 0.31 -0.75 4.32 3.81 1ha6A17 LYS 57 HB2 -0.08 0.20 0.22 -0.04 1.87 2.17 1ha6A17 LYS 57 HB3 -0.04 -0.02 0.01 -0.04 1.79 1.70 1ha6A17 LYS 57 HG2 -0.08 -0.12 -0.02 -0.04 1.46 1.21 1ha6A17 LYS 57 HG3 -0.05 0.05 -0.13 -0.04 1.46 1.29 1ha6A17 LYS 57 HD2 -0.03 0.05 -0.01 -0.04 1.69 1.67 1ha6A17 LYS 57 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.57 1ha6A17 LYS 57 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1ha6A17 LYS 57 HE3 -0.03 -0.07 0.05 -0.04 2.99 2.90 1ha6A17 ARG 58 H -0.06 0.63 -0.39 -0.55 8.46 8.09 1ha6A17 ARG 58 HA 0.01 0.01 0.34 -0.75 4.34 3.95 1ha6A17 ARG 58 HB2 0.02 0.12 0.06 -0.04 1.90 2.06 1ha6A17 ARG 58 HB3 0.03 0.07 0.16 -0.04 1.80 2.01 1ha6A17 ARG 58 HG2 0.03 -0.06 -0.02 -0.04 1.67 1.58 1ha6A17 ARG 58 HG3 0.02 -0.02 -0.01 -0.04 1.67 1.62 1ha6A17 ARG 58 HD2 0.02 0.02 -0.02 -0.04 3.22 3.19 1ha6A17 ARG 58 HD3 0.03 -0.04 -0.04 -0.04 3.22 3.13 1ha6A17 ALA 59 H -0.03 0.55 0.12 -0.55 8.40 8.50 1ha6A17 ALA 59 HA -0.06 0.02 0.49 -0.75 4.34 4.05 1ha6A17 ALA 59 HB3 -0.21 0.00 0.15 -0.04 1.41 1.31 1ha6A17 VAL 60 H 0.02 0.76 -0.12 -0.55 8.24 8.35 1ha6A17 VAL 60 HA 0.28 -0.01 0.11 -0.75 4.13 3.76 1ha6A17 VAL 60 HB -0.02 0.05 -0.03 -0.04 2.12 2.08 1ha6A17 VAL 60 HG13 -0.01 -0.00 -0.08 -0.04 0.97 0.84 1ha6A17 VAL 60 HG23 -0.01 -0.02 -0.10 -0.04 0.95 0.79 1ha6A17 ASN 61 H 0.04 0.26 -0.48 -0.55 8.53 7.81 1ha6A17 ASN 61 HA 0.02 0.00 0.37 -0.75 4.76 4.41 1ha6A17 ASN 61 HB2 0.02 0.20 0.23 -0.04 2.88 3.29 1ha6A17 ASN 61 HB3 0.03 0.06 0.28 -0.04 2.79 3.13 1ha6A17 ASN 61 HD21 0.01 0.03 -0.03 -0.04 7.03 7.00 1ha6A17 ASN 61 HD22 0.01 -0.03 -0.01 -0.04 7.74 7.66 1ha6A17 LEU 62 H 0.08 0.47 0.06 -0.55 8.37 8.43 1ha6A17 LEU 62 HA 0.06 0.02 0.33 -0.75 4.35 3.99 1ha6A17 LEU 62 HB2 0.13 0.10 0.20 -0.04 1.64 2.04 1ha6A17 LEU 62 HB3 0.10 -0.00 0.07 -0.04 1.64 1.77 1ha6A17 LEU 62 HG 0.05 -0.03 0.04 -0.04 1.64 1.66 1ha6A17 LEU 62 HD13 0.05 -0.00 0.06 -0.04 0.93 0.99 1ha6A17 LEU 62 HD23 0.05 -0.00 0.02 -0.04 0.89 0.92 1ha6A17 LEU 63 H 0.23 0.48 -0.20 -0.55 8.37 8.33 1ha6A17 LEU 63 HA -0.01 -0.01 0.26 -0.75 4.35 3.84 1ha6A17 LEU 63 HB2 -0.24 -0.02 -0.03 -0.04 1.64 1.31 1ha6A17 LEU 63 HB3 0.23 0.06 -0.03 -0.04 1.64 1.86 1ha6A17 LEU 63 HG -0.17 -0.07 -0.13 -0.04 1.64 1.24 1ha6A17 LEU 63 HD13 -0.53 -0.02 -0.15 -0.04 0.93 0.19 1ha6A17 LEU 63 HD23 -0.02 0.01 -0.24 -0.04 0.89 0.60 1ha6A17 SER 64 H 0.04 0.65 -0.32 -0.55 8.46 8.29 1ha6A17 SER 64 HA -0.01 -0.04 0.36 -0.75 4.49 4.04 1ha6A17 SER 64 HB2 0.01 0.09 0.16 -0.04 3.95 4.17 1ha6A17 SER 64 HB3 0.01 0.14 0.30 -0.04 3.93 4.34 1ha6A17 LEU 65 H 0.02 0.44 -0.04 -0.55 8.37 8.24 1ha6A17 LEU 65 HA 0.00 0.14 -0.01 -0.75 4.35 3.73 1ha6A17 LEU 65 HB2 0.02 0.12 0.15 -0.04 1.64 1.89 1ha6A17 LEU 65 HB3 0.01 -0.07 0.06 -0.04 1.64 1.59 1ha6A17 LEU 65 HG 0.01 -0.00 0.07 -0.04 1.64 1.68 1ha6A17 LEU 65 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.87 1ha6A17 LEU 65 HD23 0.01 0.00 0.01 -0.04 0.89 0.87 1ha6A17 ARG 66 H 0.00 0.22 -0.59 -0.55 8.46 7.53 1ha6A17 ARG 66 HA -0.01 -0.01 0.54 -0.75 4.34 4.11 1ha6A17 ARG 66 HB2 0.00 0.01 0.04 -0.04 1.90 1.92 1ha6A17 ARG 66 HB3 -0.04 0.10 0.21 -0.04 1.80 2.02 1ha6A17 ARG 66 HG2 -0.02 -0.04 0.03 -0.04 1.67 1.60 1ha6A17 ARG 66 HG3 -0.03 -0.05 -0.01 -0.04 1.67 1.55 1ha6A17 ARG 66 HD2 -0.07 0.11 -0.25 -0.04 3.22 2.97 1ha6A17 ARG 66 HD3 -0.04 -0.05 -0.14 -0.04 3.22 2.94 1ha6A17 VAL 67 H -0.04 1.01 0.21 -0.55 8.24 8.87 1ha6A17 VAL 67 HA -0.04 0.03 0.61 -0.75 4.13 3.97 1ha6A17 VAL 67 HB -0.09 -0.04 0.13 -0.04 2.12 2.08 1ha6A17 VAL 67 HG13 -0.07 0.01 0.02 -0.04 0.97 0.89 1ha6A17 VAL 67 HG23 -0.06 -0.03 0.11 -0.04 0.95 0.93 1ha6A17 LYS 68 H -0.02 0.24 -1.10 -0.55 8.42 6.99 1ha6A17 LYS 68 HA -0.02 -0.04 0.53 -0.75 4.32 4.03 1ha6A17 LYS 68 HB2 -0.02 0.01 -0.40 -0.04 1.87 1.42 1ha6A17 LYS 68 HB3 -0.01 -0.06 -0.02 -0.04 1.79 1.66 1ha6A17 LYS 68 HG2 -0.01 -0.00 0.12 -0.04 1.46 1.53 1ha6A17 LYS 68 HG3 -0.01 -0.09 0.02 -0.04 1.46 1.34 1ha6A17 LYS 68 HD2 -0.01 -0.08 -0.04 -0.04 1.69 1.53 1ha6A17 LYS 68 HD3 -0.01 0.15 -0.13 -0.04 1.68 1.65 1ha6A17 LYS 68 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.96 1ha6A17 LYS 68 HE3 -0.01 -0.05 0.00 -0.04 2.99 2.89 1ha6A17 LYS 69 H -0.01 0.05 0.04 -0.55 8.42 7.94 1ha6A17 LYS 69 HA -0.01 0.22 0.75 -0.75 4.32 4.54 1ha6A17 LYS 69 HB2 -0.01 0.01 0.14 -0.04 1.87 1.97 1ha6A17 LYS 69 HB3 -0.01 -0.20 0.17 -0.04 1.79 1.71 1ha6A17 LYS 69 HG2 -0.01 0.35 0.13 -0.04 1.46 1.89 1ha6A17 LYS 69 HG3 -0.01 0.02 0.12 -0.04 1.46 1.55 1ha6A17 LYS 69 HD2 -0.00 -0.05 0.08 -0.04 1.69 1.68 1ha6A17 LYS 69 HD3 -0.00 -0.13 0.13 -0.04 1.68 1.64 1ha6A17 LYS 69 HE2 0.00 0.00 0.06 -0.04 2.99 3.01 1ha6A17 LYS 69 HE3 -0.00 0.09 0.07 -0.04 2.99 3.10 1ha6A17 MET 70 H -0.00 0.08 0.06 -0.55 8.47 8.06 1ha6A17 MET 70 HA -0.00 0.17 0.40 -0.75 4.52 4.33 1ha6A17 MET 70 HB2 -0.00 -0.02 0.05 -0.04 2.15 2.14 1ha6A17 MET 70 HB3 -0.00 0.14 -0.12 -0.04 2.03 2.01 1ha6A17 MET 70 HG2 -0.00 -0.03 0.04 -0.04 2.63 2.60 1ha6A17 MET 70 HG3 -0.00 -0.01 -0.01 -0.04 2.56 2.50 1ha6A17 MET 70 HE3 0.00 -0.01 -0.01 -0.04 2.10 2.03