============================================================================= 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 -5.348 14.473 -2.455 -99.200 -91.000 TYR 10 0.840 -7.240 5.595 -2.240 -99.200 -91.000 PHE 23 1.000 3.881 -4.359 1.937 -99.200 -91.000 PHE 39 1.000 -0.831 -2.855 0.257 -99.200 -91.000 HIS 40 0.900 3.679 -4.070 -6.451 -99.200 -91.000 TRP 55 1.040 -6.604 -1.514 3.761 -99.200 -91.000 TRP6 55 1.020 -5.430 -2.025 1.797 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ha6A19 ALA 1 HA -0.03 -0.06 0.16 -0.75 4.34 3.66 1ha6A19 ALA 1 HB3 -0.02 -0.01 0.08 -0.04 1.41 1.42 1ha6A19 SER 2 H -0.06 0.17 -0.10 -0.55 8.46 7.92 1ha6A19 SER 2 HA -0.12 0.03 0.51 -0.75 4.49 4.16 1ha6A19 SER 2 HB2 -0.11 -0.06 0.09 -0.04 3.95 3.83 1ha6A19 SER 2 HB3 -0.07 0.14 -0.03 -0.04 3.93 3.93 1ha6A19 ASN 3 H -0.18 0.22 -0.03 -0.55 8.53 7.99 1ha6A19 ASN 3 HA -0.37 -0.04 0.34 -0.75 4.76 3.93 1ha6A19 ASN 3 HB2 -0.10 0.10 -0.15 -0.04 2.88 2.69 1ha6A19 ASN 3 HB3 -0.07 0.02 -0.07 -0.04 2.79 2.63 1ha6A19 ASN 3 HD21 -0.07 -0.05 0.05 -0.04 7.03 6.91 1ha6A19 ASN 3 HD22 -0.06 0.03 0.07 -0.04 7.74 7.73 1ha6A19 TYR 4 H -0.55 0.09 0.09 -0.55 8.29 7.37 1ha6A19 TYR 4 HA -0.00 0.06 0.39 -0.75 4.56 4.25 1ha6A19 TYR 4 HB2 -0.02 -0.00 0.03 -0.04 3.06 3.02 1ha6A19 TYR 4 HB3 0.01 -0.08 0.00 -0.04 2.98 2.88 1ha6A19 TYR 4 HD2 -0.04 0.01 -0.01 -0.04 7.15 7.07 1ha6A19 TYR 4 HE2 -0.02 0.04 -0.02 -0.04 6.85 6.81 1ha6A19 ASP 5 H 0.13 0.14 -0.02 -0.55 8.40 8.10 1ha6A19 ASP 5 HA 0.11 -0.03 0.52 -0.75 4.63 4.48 1ha6A19 ASP 5 HB2 0.05 0.12 -0.21 -0.04 2.71 2.63 1ha6A19 ASP 5 HB3 0.04 0.01 0.11 -0.04 2.70 2.83 1ha6A19 CYS 6 H 0.10 -0.03 -0.02 -0.55 8.50 8.01 1ha6A19 CYS 6 HA 0.05 0.31 0.99 -0.75 4.58 5.18 1ha6A19 CYS 6 HB2 0.04 0.14 -0.02 -0.04 2.97 3.09 1ha6A19 CYS 6 HB3 0.06 0.06 0.17 -0.04 2.97 3.21 1ha6A19 CYS 7 H 0.06 -0.04 0.01 -0.55 8.50 7.98 1ha6A19 CYS 7 HA 0.04 0.07 0.27 -0.75 4.58 4.21 1ha6A19 CYS 7 HB2 0.04 0.03 -0.02 -0.04 2.97 2.98 1ha6A19 CYS 7 HB3 0.05 -0.03 0.00 -0.04 2.97 2.96 1ha6A19 LEU 8 H 0.05 0.07 0.06 -0.55 8.37 8.01 1ha6A19 LEU 8 HA 0.04 0.08 0.28 -0.75 4.35 4.00 1ha6A19 LEU 8 HB2 0.05 -0.02 0.13 -0.04 1.64 1.76 1ha6A19 LEU 8 HB3 0.04 0.06 0.06 -0.04 1.64 1.75 1ha6A19 LEU 8 HG 0.04 -0.02 0.10 -0.04 1.64 1.72 1ha6A19 LEU 8 HD13 0.05 -0.01 0.05 -0.04 0.93 0.98 1ha6A19 LEU 8 HD23 0.03 0.01 0.05 -0.04 0.89 0.94 1ha6A19 SER 9 H 0.07 -0.06 -0.73 -0.55 8.46 7.19 1ha6A19 SER 9 HA 0.10 0.03 0.35 -0.75 4.49 4.22 1ha6A19 SER 9 HB2 0.09 0.04 0.06 -0.04 3.95 4.10 1ha6A19 SER 9 HB3 0.07 0.14 0.23 -0.04 3.93 4.33 1ha6A19 TYR 10 H 0.22 0.14 0.06 -0.55 8.29 8.16 1ha6A19 TYR 10 HA 0.08 0.06 0.51 -0.75 4.56 4.45 1ha6A19 TYR 10 HB2 0.08 0.01 0.10 -0.04 3.06 3.21 1ha6A19 TYR 10 HB3 0.07 0.04 -0.05 -0.04 2.98 3.00 1ha6A19 TYR 10 HD2 0.07 0.01 -0.20 -0.04 7.15 6.99 1ha6A19 TYR 10 HE2 0.09 0.00 0.03 -0.04 6.85 6.93 1ha6A19 ILE 11 H -0.81 0.40 0.23 -0.55 8.25 7.52 1ha6A19 ILE 11 HA -0.04 0.09 0.44 -0.75 4.18 3.91 1ha6A19 ILE 11 HB -0.03 0.00 -0.20 -0.04 1.89 1.62 1ha6A19 ILE 11 HG12 0.32 -0.07 -0.15 -0.04 1.49 1.55 1ha6A19 ILE 11 HG13 -0.04 -0.09 -0.62 -0.04 1.21 0.42 1ha6A19 ILE 11 HG23 -0.34 -0.01 0.13 -0.04 0.93 0.66 1ha6A19 ILE 11 HD13 -0.01 0.08 -0.11 -0.04 0.88 0.80 1ha6A19 GLN 12 H 0.05 0.55 0.32 -0.55 8.47 8.84 1ha6A19 GLN 12 HA 0.15 0.03 0.20 -0.75 4.36 3.98 1ha6A19 GLN 12 HB2 0.05 -0.01 0.08 -0.04 2.15 2.23 1ha6A19 GLN 12 HB3 0.08 0.06 0.09 -0.04 2.02 2.21 1ha6A19 GLN 12 HG2 0.03 0.03 0.05 -0.04 2.40 2.47 1ha6A19 GLN 12 HG3 0.00 0.00 -0.09 -0.04 2.39 2.27 1ha6A19 GLN 12 HE21 -0.01 0.02 -0.20 -0.04 6.97 6.74 1ha6A19 GLN 12 HE22 -0.00 -0.01 -0.06 -0.04 7.69 7.58 1ha6A19 THR 13 H -0.03 -0.03 -0.73 -0.55 8.28 6.95 1ha6A19 THR 13 HA -0.08 0.17 0.60 -0.75 4.39 4.32 1ha6A19 THR 13 HB -0.06 -0.08 -0.12 -0.04 4.32 4.02 1ha6A19 THR 13 HG23 -0.13 0.00 -0.14 -0.04 1.22 0.91 1ha6A19 PRO 14 HA -1.05 -0.01 0.39 -0.51 4.44 3.26 1ha6A19 PRO 14 HB2 -1.62 -0.02 -0.03 -0.04 2.28 0.57 1ha6A19 PRO 14 HB3 -0.69 -0.04 0.09 -0.04 2.02 1.35 1ha6A19 PRO 14 HG2 -0.31 0.03 0.07 -0.04 2.03 1.78 1ha6A19 PRO 14 HG3 -0.05 0.03 0.06 -0.04 2.03 2.03 1ha6A19 PRO 14 HD2 -0.16 0.13 0.17 -0.04 3.68 3.77 1ha6A19 PRO 14 HD3 -0.06 0.25 0.04 -0.04 3.65 3.84 1ha6A19 LEU 15 H -1.67 0.11 0.17 -0.55 8.37 6.43 1ha6A19 LEU 15 HA -0.47 0.23 0.79 -0.75 4.35 4.14 1ha6A19 LEU 15 HB2 -0.25 0.04 0.06 -0.04 1.64 1.44 1ha6A19 LEU 15 HB3 -0.27 0.09 -0.02 -0.04 1.64 1.39 1ha6A19 LEU 15 HG -0.47 -0.15 0.07 -0.04 1.64 1.06 1ha6A19 LEU 15 HD13 -0.16 -0.00 -0.12 -0.04 0.93 0.61 1ha6A19 LEU 15 HD23 -0.17 0.08 -0.09 -0.04 0.89 0.67 1ha6A19 PRO 16 HA -0.06 0.06 0.62 -0.51 4.44 4.55 1ha6A19 PRO 16 HB2 -0.05 -0.10 0.00 -0.04 2.28 2.09 1ha6A19 PRO 16 HB3 -0.07 0.08 0.11 -0.04 2.02 2.10 1ha6A19 PRO 16 HG2 -0.09 0.00 0.03 -0.04 2.03 1.93 1ha6A19 PRO 16 HG3 -0.09 0.11 0.05 -0.04 2.03 2.06 1ha6A19 PRO 16 HD2 -0.18 0.13 0.20 -0.04 3.68 3.79 1ha6A19 PRO 16 HD3 -0.21 0.19 0.15 -0.04 3.65 3.75 1ha6A19 SER 17 H 0.02 0.18 0.19 -0.55 8.46 8.30 1ha6A19 SER 17 HA -0.12 0.07 0.32 -0.75 4.49 4.01 1ha6A19 SER 17 HB2 -0.07 0.07 0.14 -0.04 3.95 4.06 1ha6A19 SER 17 HB3 -0.02 0.02 0.16 -0.04 3.93 4.05 1ha6A19 ARG 18 H -0.03 -0.02 -0.59 -0.55 8.46 7.27 1ha6A19 ARG 18 HA -0.00 0.12 0.30 -0.75 4.34 4.00 1ha6A19 ARG 18 HB2 -0.03 -0.08 -0.02 -0.04 1.90 1.72 1ha6A19 ARG 18 HB3 -0.02 0.06 -0.03 -0.04 1.80 1.77 1ha6A19 ARG 18 HG2 -0.00 -0.02 -0.01 -0.04 1.67 1.60 1ha6A19 ARG 18 HG3 -0.01 -0.01 0.00 -0.04 1.67 1.61 1ha6A19 ARG 18 HD2 -0.01 0.01 0.01 -0.04 3.22 3.19 1ha6A19 ARG 18 HD3 0.00 0.05 0.05 -0.04 3.22 3.27 1ha6A19 ALA 19 H -0.06 0.39 -0.47 -0.55 8.40 7.72 1ha6A19 ALA 19 HA -0.02 0.17 0.77 -0.75 4.34 4.50 1ha6A19 ALA 19 HB3 -0.07 -0.00 0.02 -0.04 1.41 1.32 1ha6A19 ILE 20 H -0.03 0.38 -0.19 -0.55 8.25 7.86 1ha6A19 ILE 20 HA 0.06 -0.07 0.45 -0.75 4.18 3.86 1ha6A19 ILE 20 HB -0.08 0.11 0.21 -0.04 1.89 2.09 1ha6A19 ILE 20 HG12 -0.92 -0.02 -0.09 -0.04 1.49 0.41 1ha6A19 ILE 20 HG13 -0.17 -0.04 -0.12 -0.04 1.21 0.84 1ha6A19 ILE 20 HG23 0.17 -0.00 -0.29 -0.04 0.93 0.77 1ha6A19 ILE 20 HD13 -0.25 -0.05 -0.36 -0.04 0.88 0.18 1ha6A19 VAL 21 H 0.13 0.18 0.30 -0.55 8.24 8.30 1ha6A19 VAL 21 HA 0.11 0.13 0.61 -0.75 4.13 4.21 1ha6A19 VAL 21 HB 0.09 -0.08 0.18 -0.04 2.12 2.27 1ha6A19 VAL 21 HG13 0.10 0.05 -0.06 -0.04 0.97 1.03 1ha6A19 VAL 21 HG23 0.06 -0.01 0.01 -0.04 0.95 0.97 1ha6A19 GLY 22 H 0.27 0.34 0.10 -0.55 8.43 8.60 1ha6A19 GLY 22 HA2 0.19 0.04 0.33 -0.51 4.01 4.06 1ha6A19 GLY 22 HA3 0.24 0.11 0.56 -0.51 4.01 4.41 1ha6A19 PHE 23 H 0.01 0.28 0.15 -0.55 8.34 8.22 1ha6A19 PHE 23 HA -0.12 0.19 0.46 -0.75 4.62 4.39 1ha6A19 PHE 23 HB2 -0.56 0.09 -0.09 -0.04 3.15 2.55 1ha6A19 PHE 23 HB3 0.19 -0.13 0.02 -0.04 3.06 3.10 1ha6A19 PHE 23 HD2 -0.14 -0.02 -0.33 -0.04 7.28 6.75 1ha6A19 PHE 23 HE2 -0.01 0.01 -0.27 -0.04 7.38 7.08 1ha6A19 PHE 23 HZ 0.03 0.16 -0.07 -0.04 7.32 7.39 1ha6A19 THR 24 H -0.11 0.75 0.31 -0.55 8.28 8.68 1ha6A19 THR 24 HA -0.22 0.18 0.84 -0.75 4.39 4.45 1ha6A19 THR 24 HB -0.02 -0.02 -0.02 -0.04 4.32 4.22 1ha6A19 THR 24 HG23 -0.06 -0.01 0.10 -0.04 1.22 1.21 1ha6A19 ARG 25 H -0.10 0.18 0.20 -0.55 8.46 8.19 1ha6A19 ARG 25 HA -0.10 0.13 0.90 -0.75 4.34 4.52 1ha6A19 ARG 25 HB2 -0.07 0.01 0.12 -0.04 1.90 1.92 1ha6A19 ARG 25 HB3 -0.06 0.02 0.04 -0.04 1.80 1.76 1ha6A19 ARG 25 HG2 -0.06 0.01 -0.01 -0.04 1.67 1.57 1ha6A19 ARG 25 HG3 -0.10 -0.04 -0.03 -0.04 1.67 1.46 1ha6A19 ARG 25 HD2 -0.06 0.08 -0.02 -0.04 3.22 3.18 1ha6A19 ARG 25 HD3 -0.05 -0.01 0.01 -0.04 3.22 3.13 1ha6A19 GLN 26 H -0.08 0.44 0.36 -0.55 8.47 8.64 1ha6A19 GLN 26 HA -0.04 0.11 0.81 -0.75 4.36 4.48 1ha6A19 GLN 26 HB2 -0.06 -0.03 -0.21 -0.04 2.15 1.81 1ha6A19 GLN 26 HB3 -0.05 -0.11 0.13 -0.04 2.02 1.95 1ha6A19 GLN 26 HG2 -0.02 0.00 0.08 -0.04 2.40 2.42 1ha6A19 GLN 26 HG3 -0.02 -0.04 -0.06 -0.04 2.39 2.23 1ha6A19 GLN 26 HE21 -0.03 0.52 -0.40 -0.04 6.97 7.01 1ha6A19 GLN 26 HE22 -0.03 0.30 -0.36 -0.04 7.69 7.56 1ha6A19 MET 27 H -0.03 0.18 0.12 -0.55 8.47 8.19 1ha6A19 MET 27 HA -0.04 0.14 0.76 -0.75 4.52 4.63 1ha6A19 MET 27 HB2 -0.03 0.10 -0.17 -0.04 2.15 2.01 1ha6A19 MET 27 HB3 -0.03 0.06 -0.07 -0.04 2.03 1.95 1ha6A19 MET 27 HG2 -0.03 -0.00 -0.02 -0.04 2.63 2.54 1ha6A19 MET 27 HG3 -0.02 -0.10 -0.08 -0.04 2.56 2.32 1ha6A19 MET 27 HE3 -0.02 0.01 -0.03 -0.04 2.10 2.01 1ha6A19 ALA 28 H -0.04 0.18 -0.04 -0.55 8.40 7.95 1ha6A19 ALA 28 HA -0.04 0.05 -0.09 -0.75 4.34 3.51 1ha6A19 ALA 28 HB3 -0.06 0.04 -0.06 -0.04 1.41 1.29 1ha6A19 ASP 29 H -0.02 0.70 0.30 -0.55 8.40 8.84 1ha6A19 ASP 29 HA -0.01 0.02 0.27 -0.75 4.63 4.16 1ha6A19 ASP 29 HB2 -0.01 -0.08 -0.21 -0.04 2.71 2.37 1ha6A19 ASP 29 HB3 -0.01 -0.03 -0.18 -0.04 2.70 2.45 1ha6A19 GLU 30 H -0.01 0.12 0.07 -0.55 8.60 8.23 1ha6A19 GLU 30 HA -0.00 0.14 0.51 -0.75 4.29 4.18 1ha6A19 GLU 30 HB2 -0.01 0.04 0.15 -0.04 2.09 2.23 1ha6A19 GLU 30 HB3 -0.00 -0.11 0.19 -0.04 1.99 2.03 1ha6A19 GLU 30 HG2 -0.00 0.01 0.10 -0.04 2.34 2.41 1ha6A19 GLU 30 HG3 0.00 0.03 0.16 -0.04 2.34 2.49 1ha6A19 ALA 31 H 0.01 0.11 0.13 -0.55 8.40 8.10 1ha6A19 ALA 31 HA 0.01 0.12 0.31 -0.75 4.34 4.03 1ha6A19 ALA 31 HB3 0.02 0.00 0.07 -0.04 1.41 1.46 1ha6A19 CYS 32 H 0.00 0.02 -0.66 -0.55 8.50 7.31 1ha6A19 CYS 32 HA 0.02 0.12 0.87 -0.75 4.58 4.84 1ha6A19 CYS 32 HB2 -0.00 -0.01 -0.02 -0.04 2.97 2.91 1ha6A19 CYS 32 HB3 -0.01 0.11 -0.13 -0.04 2.97 2.90 1ha6A19 ASP 33 H 0.01 0.09 0.09 -0.55 8.40 8.05 1ha6A19 ASP 33 HA -0.01 0.18 0.64 -0.75 4.63 4.69 1ha6A19 ASP 33 HB2 0.06 0.09 -0.02 -0.04 2.71 2.80 1ha6A19 ASP 33 HB3 0.08 -0.06 -0.03 -0.04 2.70 2.64 1ha6A19 ILE 34 H -0.07 0.11 -0.16 -0.55 8.25 7.58 1ha6A19 ILE 34 HA -0.19 0.19 0.71 -0.75 4.18 4.15 1ha6A19 ILE 34 HB -0.29 0.07 -0.00 -0.04 1.89 1.62 1ha6A19 ILE 34 HG12 -0.10 -0.18 -0.07 -0.04 1.49 1.10 1ha6A19 ILE 34 HG13 -0.04 0.10 -0.42 -0.04 1.21 0.81 1ha6A19 ILE 34 HG23 -1.14 0.00 -0.18 -0.04 0.93 -0.43 1ha6A19 ILE 34 HD13 -0.06 0.00 -0.08 -0.04 0.88 0.70 1ha6A19 ASN 35 H -0.09 0.16 0.08 -0.55 8.53 8.12 1ha6A19 ASN 35 HA -0.05 0.08 0.13 -0.75 4.76 4.17 1ha6A19 ASN 35 HB2 -0.05 -0.04 0.15 -0.04 2.88 2.90 1ha6A19 ASN 35 HB3 -0.05 0.13 0.14 -0.04 2.79 2.96 1ha6A19 ASN 35 HD21 -0.04 0.05 0.08 -0.04 7.03 7.08 1ha6A19 ASN 35 HD22 -0.04 0.01 0.07 -0.04 7.74 7.74 1ha6A19 ALA 36 H -0.05 0.47 0.21 -0.55 8.40 8.48 1ha6A19 ALA 36 HA -0.05 0.14 -0.00 -0.75 4.34 3.68 1ha6A19 ALA 36 HB3 -0.01 -0.03 -0.31 -0.04 1.41 1.03 1ha6A19 ILE 37 H -0.17 0.49 0.14 -0.55 8.25 8.16 1ha6A19 ILE 37 HA -0.26 0.24 1.07 -0.75 4.18 4.48 1ha6A19 ILE 37 HB -0.66 -0.09 0.24 -0.04 1.89 1.35 1ha6A19 ILE 37 HG12 -0.23 0.26 -0.13 -0.04 1.49 1.35 1ha6A19 ILE 37 HG13 -0.28 -0.07 -0.08 -0.04 1.21 0.74 1ha6A19 ILE 37 HG23 -0.77 0.01 -0.08 -0.04 0.93 0.05 1ha6A19 ILE 37 HD13 -0.13 0.07 -0.18 -0.04 0.88 0.59 1ha6A19 ILE 38 H -0.22 0.44 0.03 -0.55 8.25 7.95 1ha6A19 ILE 38 HA -0.14 0.13 0.48 -0.75 4.18 3.89 1ha6A19 ILE 38 HB -0.10 0.05 -0.02 -0.04 1.89 1.78 1ha6A19 ILE 38 HG12 0.01 0.02 -0.11 -0.04 1.49 1.37 1ha6A19 ILE 38 HG13 -0.05 -0.04 -0.20 -0.04 1.21 0.89 1ha6A19 ILE 38 HG23 -0.05 -0.01 -0.11 -0.04 0.93 0.71 1ha6A19 ILE 38 HD13 -0.04 0.00 -0.20 -0.04 0.88 0.61 1ha6A19 PHE 39 H 0.01 0.88 0.51 -0.55 8.34 9.19 1ha6A19 PHE 39 HA -0.05 0.10 0.80 -0.75 4.62 4.72 1ha6A19 PHE 39 HB2 0.01 0.00 0.19 -0.04 3.15 3.32 1ha6A19 PHE 39 HB3 0.02 -0.03 -0.02 -0.04 3.06 3.00 1ha6A19 PHE 39 HD2 -0.07 0.03 -0.01 -0.04 7.28 7.20 1ha6A19 PHE 39 HE2 -1.03 -0.05 -0.02 -0.04 7.38 6.24 1ha6A19 PHE 39 HZ -0.62 -0.02 0.02 -0.04 7.32 6.65 1ha6A19 HIS 40 H 0.25 0.61 0.19 -0.55 8.41 8.90 1ha6A19 HIS 40 HA 0.12 0.21 0.76 -0.75 4.63 4.97 1ha6A19 HIS 40 HB2 0.12 -0.03 0.26 -0.04 3.26 3.56 1ha6A19 HIS 40 HB3 0.08 0.02 0.11 -0.04 3.20 3.36 1ha6A19 HIS 40 HD2 0.08 -0.09 -0.57 -0.04 6.97 6.35 1ha6A19 HIS 40 HE1 0.03 -0.06 -0.13 -0.04 7.75 7.55 1ha6A19 THR 41 H 0.13 0.24 -0.05 -0.55 8.28 8.05 1ha6A19 THR 41 HA 0.08 0.04 0.86 -0.75 4.39 4.62 1ha6A19 THR 41 HB 0.02 -0.14 -0.05 -0.04 4.32 4.10 1ha6A19 THR 41 HG23 -0.02 0.05 -0.29 -0.04 1.22 0.92 1ha6A19 LYS 42 H 0.04 0.36 0.23 -0.55 8.42 8.50 1ha6A19 LYS 42 HA 0.05 0.14 0.48 -0.75 4.32 4.23 1ha6A19 LYS 42 HB2 0.04 0.02 0.14 -0.04 1.87 2.03 1ha6A19 LYS 42 HB3 0.02 0.01 0.07 -0.04 1.79 1.85 1ha6A19 LYS 42 HG2 0.02 -0.00 0.05 -0.04 1.46 1.49 1ha6A19 LYS 42 HG3 0.02 -0.01 0.15 -0.04 1.46 1.59 1ha6A19 LYS 42 HD2 0.04 0.03 0.06 -0.04 1.69 1.78 1ha6A19 LYS 42 HD3 0.04 0.01 0.03 -0.04 1.68 1.71 1ha6A19 LYS 42 HE2 0.02 -0.01 0.04 -0.04 2.99 3.00 1ha6A19 LYS 42 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 1ha6A19 LYS 43 H 0.02 -0.00 -0.58 -0.55 8.42 7.31 1ha6A19 LYS 43 HA 0.02 0.16 0.60 -0.75 4.32 4.34 1ha6A19 LYS 43 HB2 0.00 -0.00 -0.26 -0.04 1.87 1.57 1ha6A19 LYS 43 HB3 -0.01 -0.02 0.09 -0.04 1.79 1.82 1ha6A19 LYS 43 HG2 0.00 0.01 0.08 -0.04 1.46 1.52 1ha6A19 LYS 43 HG3 0.00 0.02 0.03 -0.04 1.46 1.46 1ha6A19 LYS 43 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.66 1ha6A19 LYS 43 HD3 -0.01 -0.01 0.07 -0.04 1.68 1.69 1ha6A19 LYS 43 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1ha6A19 LYS 43 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 1ha6A19 ARG 44 H 0.04 0.42 -0.18 -0.55 8.46 8.19 1ha6A19 ARG 44 HA 0.03 -0.01 0.27 -0.75 4.34 3.87 1ha6A19 ARG 44 HB2 0.01 -0.14 -0.17 -0.04 1.90 1.55 1ha6A19 ARG 44 HB3 0.04 0.17 -0.10 -0.04 1.80 1.87 1ha6A19 ARG 44 HG2 0.01 -0.07 0.10 -0.04 1.67 1.68 1ha6A19 ARG 44 HG3 -0.01 0.22 0.23 -0.04 1.67 2.07 1ha6A19 ARG 44 HD2 -0.04 0.01 -0.01 -0.04 3.22 3.14 1ha6A19 ARG 44 HD3 -0.02 -0.07 -0.05 -0.04 3.22 3.04 1ha6A19 LYS 45 H 0.04 0.09 0.07 -0.55 8.42 8.07 1ha6A19 LYS 45 HA 0.09 0.10 0.49 -0.75 4.32 4.24 1ha6A19 LYS 45 HB2 0.05 0.02 0.11 -0.04 1.87 2.01 1ha6A19 LYS 45 HB3 0.07 -0.07 0.18 -0.04 1.79 1.93 1ha6A19 LYS 45 HG2 0.05 0.01 0.07 -0.04 1.46 1.55 1ha6A19 LYS 45 HG3 0.04 -0.02 0.01 -0.04 1.46 1.44 1ha6A19 LYS 45 HD2 0.03 0.01 0.03 -0.04 1.69 1.72 1ha6A19 LYS 45 HD3 0.03 0.00 0.04 -0.04 1.68 1.71 1ha6A19 LYS 45 HE2 0.03 0.00 -0.01 -0.04 2.99 2.96 1ha6A19 LYS 45 HE3 0.02 0.01 -0.00 -0.04 2.99 2.98 1ha6A19 SER 46 H 0.13 0.04 0.15 -0.55 8.46 8.23 1ha6A19 SER 46 HA 0.14 0.39 0.58 -0.75 4.49 4.84 1ha6A19 SER 46 HB2 0.09 -0.08 -0.04 -0.04 3.95 3.88 1ha6A19 SER 46 HB3 0.26 0.03 0.06 -0.04 3.93 4.25 1ha6A19 VAL 47 H 0.04 0.64 0.41 -0.55 8.24 8.78 1ha6A19 VAL 47 HA 0.06 0.17 0.82 -0.75 4.13 4.43 1ha6A19 VAL 47 HB 0.16 0.09 0.12 -0.04 2.12 2.45 1ha6A19 VAL 47 HG13 0.33 -0.03 -0.09 -0.04 0.97 1.13 1ha6A19 VAL 47 HG23 0.05 0.04 -0.13 -0.04 0.95 0.88 1ha6A19 CYS 48 H 0.02 0.30 0.00 -0.55 8.50 8.28 1ha6A19 CYS 48 HA -0.05 0.22 0.56 -0.75 4.58 4.55 1ha6A19 CYS 48 HB2 -0.01 0.01 -0.12 -0.04 2.97 2.80 1ha6A19 CYS 48 HB3 0.01 -0.00 -0.10 -0.04 2.97 2.84 1ha6A19 ALA 49 H -0.07 0.63 0.21 -0.55 8.40 8.62 1ha6A19 ALA 49 HA -0.36 0.11 1.02 -0.75 4.34 4.36 1ha6A19 ALA 49 HB3 0.10 0.03 0.06 -0.04 1.41 1.56 1ha6A19 ASP 50 H 0.16 0.14 0.13 -0.55 8.40 8.28 1ha6A19 ASP 50 HA 0.04 0.39 0.37 -0.75 4.63 4.68 1ha6A19 ASP 50 HB2 0.34 0.02 0.12 -0.04 2.71 3.15 1ha6A19 ASP 50 HB3 0.27 -0.06 0.10 -0.04 2.70 2.96 1ha6A19 PRO 51 HA -0.13 0.01 0.53 -0.51 4.44 4.34 1ha6A19 PRO 51 HB2 -0.06 0.06 0.18 -0.04 2.28 2.42 1ha6A19 PRO 51 HB3 -0.10 0.03 0.04 -0.04 2.02 1.96 1ha6A19 PRO 51 HG2 -0.04 0.04 0.03 -0.04 2.03 2.02 1ha6A19 PRO 51 HG3 -0.06 0.07 -0.00 -0.04 2.03 1.99 1ha6A19 PRO 51 HD2 -0.03 0.22 -0.08 -0.04 3.68 3.76 1ha6A19 PRO 51 HD3 -0.06 0.05 -0.37 -0.04 3.65 3.23 1ha6A19 LYS 52 H -0.02 0.59 -0.52 -0.55 8.42 7.91 1ha6A19 LYS 52 HA -0.01 0.22 0.75 -0.75 4.32 4.54 1ha6A19 LYS 52 HB2 0.03 0.03 0.14 -0.04 1.87 2.03 1ha6A19 LYS 52 HB3 0.02 0.04 -0.16 -0.04 1.79 1.64 1ha6A19 LYS 52 HG2 0.06 0.02 -0.07 -0.04 1.46 1.43 1ha6A19 LYS 52 HG3 0.09 -0.05 -0.18 -0.04 1.46 1.27 1ha6A19 LYS 52 HD2 0.17 -0.01 -0.05 -0.04 1.69 1.75 1ha6A19 LYS 52 HD3 0.12 -0.01 -0.29 -0.04 1.68 1.46 1ha6A19 LYS 52 HE2 0.06 0.01 0.06 -0.04 2.99 3.08 1ha6A19 LYS 52 HE3 0.06 0.01 0.00 -0.04 2.99 3.02 1ha6A19 GLN 53 H -0.08 0.11 0.05 -0.55 8.47 8.00 1ha6A19 GLN 53 HA 0.06 0.30 0.90 -0.75 4.36 4.87 1ha6A19 GLN 53 HB2 -0.26 0.01 0.07 -0.04 2.15 1.93 1ha6A19 GLN 53 HB3 0.14 -0.20 0.12 -0.04 2.02 2.04 1ha6A19 GLN 53 HG2 0.35 0.03 0.05 -0.04 2.40 2.79 1ha6A19 GLN 53 HG3 0.16 0.19 -0.29 -0.04 2.39 2.41 1ha6A19 GLN 53 HE21 0.22 -0.11 -0.00 -0.04 6.97 7.03 1ha6A19 GLN 53 HE22 0.05 0.03 0.02 -0.04 7.69 7.75 1ha6A19 ASN 54 H 0.12 0.16 0.15 -0.55 8.53 8.43 1ha6A19 ASN 54 HA 0.01 0.20 0.53 -0.75 4.76 4.74 1ha6A19 ASN 54 HB2 0.06 0.07 0.06 -0.04 2.88 3.02 1ha6A19 ASN 54 HB3 0.05 0.09 0.08 -0.04 2.79 2.97 1ha6A19 ASN 54 HD21 0.10 0.06 0.11 -0.04 7.03 7.26 1ha6A19 ASN 54 HD22 0.15 0.07 0.09 -0.04 7.74 8.01 1ha6A19 TRP 55 H 0.34 0.11 0.07 -0.55 7.97 7.94 1ha6A19 TRP 55 HA -0.05 0.10 0.23 -0.75 4.62 4.14 1ha6A19 TRP 55 HB2 -0.12 0.08 0.10 -0.04 3.23 3.26 1ha6A19 TRP 55 HB3 -0.06 0.03 0.09 -0.04 3.23 3.25 1ha6A19 TRP 55 HD1 -0.02 -0.04 0.09 -0.04 7.22 7.21 1ha6A19 TRP 55 HE1 -0.00 0.08 0.03 -0.04 10.20 10.27 1ha6A19 TRP 55 HE3 -0.38 -0.03 -0.08 -0.04 7.59 7.06 1ha6A19 TRP 55 HZ2 -0.07 0.03 0.01 -0.04 7.44 7.36 1ha6A19 TRP 55 HZ3 -1.13 0.03 -0.04 -0.04 7.13 5.95 1ha6A19 TRP 55 HH2 -0.14 0.06 -0.02 -0.04 7.19 7.04 1ha6A19 VAL 56 H -1.10 0.00 -0.28 -0.55 8.24 6.32 1ha6A19 VAL 56 HA -0.64 0.09 0.30 -0.75 4.13 3.13 1ha6A19 VAL 56 HB -0.66 -0.13 0.04 -0.04 2.12 1.33 1ha6A19 VAL 56 HG13 -0.27 0.06 -0.17 -0.04 0.97 0.55 1ha6A19 VAL 56 HG23 -1.37 0.04 -0.05 -0.04 0.95 -0.47 1ha6A19 LYS 57 H -0.21 0.36 -0.17 -0.55 8.42 7.84 1ha6A19 LYS 57 HA -0.08 0.02 0.34 -0.75 4.32 3.84 1ha6A19 LYS 57 HB2 -0.04 -0.00 0.07 -0.04 1.87 1.86 1ha6A19 LYS 57 HB3 -0.07 0.16 0.14 -0.04 1.79 1.98 1ha6A19 LYS 57 HG2 -0.03 0.01 0.22 -0.04 1.46 1.62 1ha6A19 LYS 57 HG3 -0.02 0.00 -0.23 -0.04 1.46 1.17 1ha6A19 LYS 57 HD2 -0.02 0.02 -0.04 -0.04 1.69 1.62 1ha6A19 LYS 57 HD3 -0.00 -0.07 -0.03 -0.04 1.68 1.54 1ha6A19 LYS 57 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.89 1ha6A19 LYS 57 HE3 -0.01 -0.01 -0.09 -0.04 2.99 2.85 1ha6A19 ARG 58 H -0.05 0.59 -0.39 -0.55 8.46 8.05 1ha6A19 ARG 58 HA 0.00 0.01 0.34 -0.75 4.34 3.95 1ha6A19 ARG 58 HB2 0.03 0.11 0.15 -0.04 1.90 2.15 1ha6A19 ARG 58 HB3 0.02 -0.05 0.02 -0.04 1.80 1.75 1ha6A19 ARG 58 HG2 0.03 -0.07 -0.02 -0.04 1.67 1.57 1ha6A19 ARG 58 HG3 0.02 -0.01 0.04 -0.04 1.67 1.68 1ha6A19 ARG 58 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.15 1ha6A19 ARG 58 HD3 0.01 0.13 0.03 -0.04 3.22 3.34 1ha6A19 ALA 59 H -0.07 0.51 0.02 -0.55 8.40 8.32 1ha6A19 ALA 59 HA -0.09 0.02 0.42 -0.75 4.34 3.95 1ha6A19 ALA 59 HB3 -0.22 0.00 0.17 -0.04 1.41 1.33 1ha6A19 VAL 60 H -0.06 0.77 0.00 -0.55 8.24 8.40 1ha6A19 VAL 60 HA 0.31 -0.01 0.11 -0.75 4.13 3.79 1ha6A19 VAL 60 HB -0.03 0.07 0.04 -0.04 2.12 2.16 1ha6A19 VAL 60 HG13 -0.00 -0.01 -0.03 -0.04 0.97 0.89 1ha6A19 VAL 60 HG23 -0.11 0.06 -0.07 -0.04 0.95 0.79 1ha6A19 ASN 61 H 0.02 0.53 -0.36 -0.55 8.53 8.18 1ha6A19 ASN 61 HA 0.03 -0.01 0.37 -0.75 4.76 4.40 1ha6A19 ASN 61 HB2 0.01 0.13 0.12 -0.04 2.88 3.11 1ha6A19 ASN 61 HB3 0.03 0.15 0.25 -0.04 2.79 3.18 1ha6A19 ASN 61 HD21 0.01 -0.03 -0.01 -0.04 7.03 6.96 1ha6A19 ASN 61 HD22 0.01 -0.02 -0.03 -0.04 7.74 7.66 1ha6A19 LEU 62 H 0.08 0.51 0.08 -0.55 8.37 8.49 1ha6A19 LEU 62 HA 0.06 0.01 0.41 -0.75 4.35 4.08 1ha6A19 LEU 62 HB2 0.11 0.11 0.23 -0.04 1.64 2.05 1ha6A19 LEU 62 HB3 0.16 0.01 0.06 -0.04 1.64 1.83 1ha6A19 LEU 62 HG 0.06 -0.02 0.09 -0.04 1.64 1.73 1ha6A19 LEU 62 HD13 0.04 -0.01 0.04 -0.04 0.93 0.96 1ha6A19 LEU 62 HD23 0.07 -0.00 0.01 -0.04 0.89 0.93 1ha6A19 LEU 63 H 0.24 0.42 -0.40 -0.55 8.37 8.09 1ha6A19 LEU 63 HA 0.01 -0.02 0.37 -0.75 4.35 3.95 1ha6A19 LEU 63 HB2 -0.24 -0.03 -0.01 -0.04 1.64 1.32 1ha6A19 LEU 63 HB3 0.31 0.07 0.00 -0.04 1.64 1.98 1ha6A19 LEU 63 HG -0.12 -0.10 -0.09 -0.04 1.64 1.29 1ha6A19 LEU 63 HD13 -0.37 -0.02 -0.12 -0.04 0.93 0.38 1ha6A19 LEU 63 HD23 0.02 0.01 -0.19 -0.04 0.89 0.68 1ha6A19 SER 64 H 0.06 0.52 -0.11 -0.55 8.46 8.38 1ha6A19 SER 64 HA -0.00 -0.02 0.38 -0.75 4.49 4.10 1ha6A19 SER 64 HB2 0.02 0.03 0.16 -0.04 3.95 4.12 1ha6A19 SER 64 HB3 0.02 0.11 0.24 -0.04 3.93 4.25 1ha6A19 LEU 65 H 0.02 0.38 -0.20 -0.55 8.37 8.02 1ha6A19 LEU 65 HA 0.00 0.19 0.44 -0.75 4.35 4.23 1ha6A19 LEU 65 HB2 0.01 -0.04 0.07 -0.04 1.64 1.63 1ha6A19 LEU 65 HB3 0.01 -0.05 0.04 -0.04 1.64 1.61 1ha6A19 LEU 65 HG 0.02 0.30 -0.00 -0.04 1.64 1.92 1ha6A19 LEU 65 HD13 0.01 -0.02 -0.14 -0.04 0.93 0.74 1ha6A19 LEU 65 HD23 0.02 -0.04 -0.00 -0.04 0.89 0.83 1ha6A19 ARG 66 H 0.01 0.11 -0.42 -0.55 8.46 7.61 1ha6A19 ARG 66 HA -0.01 0.03 0.57 -0.75 4.34 4.18 1ha6A19 ARG 66 HB2 0.01 0.16 0.08 -0.04 1.90 2.11 1ha6A19 ARG 66 HB3 -0.05 -0.05 0.23 -0.04 1.80 1.90 1ha6A19 ARG 66 HG2 -0.06 -0.04 -0.02 -0.04 1.67 1.50 1ha6A19 ARG 66 HG3 -0.03 -0.02 0.01 -0.04 1.67 1.59 1ha6A19 ARG 66 HD2 0.00 -0.03 0.01 -0.04 3.22 3.16 1ha6A19 ARG 66 HD3 0.02 0.05 -0.02 -0.04 3.22 3.22 1ha6A19 VAL 67 H -0.05 0.92 0.13 -0.55 8.24 8.70 1ha6A19 VAL 67 HA -0.05 0.03 0.51 -0.75 4.13 3.87 1ha6A19 VAL 67 HB -0.08 0.08 0.15 -0.04 2.12 2.23 1ha6A19 VAL 67 HG13 -0.06 -0.03 0.13 -0.04 0.97 0.96 1ha6A19 VAL 67 HG23 -0.13 -0.03 0.04 -0.04 0.95 0.79 1ha6A19 LYS 68 H -0.02 0.37 -1.17 -0.55 8.42 7.04 1ha6A19 LYS 68 HA -0.02 -0.08 0.40 -0.75 4.32 3.87 1ha6A19 LYS 68 HB2 -0.02 0.05 -0.24 -0.04 1.87 1.62 1ha6A19 LYS 68 HB3 -0.01 0.03 0.24 -0.04 1.79 2.01 1ha6A19 LYS 68 HG2 -0.01 -0.03 0.13 -0.04 1.46 1.51 1ha6A19 LYS 68 HG3 -0.02 -0.06 0.13 -0.04 1.46 1.48 1ha6A19 LYS 68 HD2 -0.01 -0.06 0.04 -0.04 1.69 1.62 1ha6A19 LYS 68 HD3 -0.01 0.03 0.02 -0.04 1.68 1.68 1ha6A19 LYS 68 HE2 -0.01 0.02 0.01 -0.04 2.99 2.98 1ha6A19 LYS 68 HE3 -0.01 -0.03 0.03 -0.04 2.99 2.94 1ha6A19 LYS 69 H -0.01 0.03 0.05 -0.55 8.42 7.93 1ha6A19 LYS 69 HA -0.01 0.19 0.67 -0.75 4.32 4.41 1ha6A19 LYS 69 HB2 -0.01 0.01 0.15 -0.04 1.87 1.97 1ha6A19 LYS 69 HB3 -0.01 0.06 0.05 -0.04 1.79 1.85 1ha6A19 LYS 69 HG2 -0.01 -0.06 0.11 -0.04 1.46 1.47 1ha6A19 LYS 69 HG3 -0.01 0.06 0.18 -0.04 1.46 1.65 1ha6A19 LYS 69 HD2 -0.01 0.01 0.08 -0.04 1.69 1.72 1ha6A19 LYS 69 HD3 -0.01 0.08 0.09 -0.04 1.68 1.79 1ha6A19 LYS 69 HE2 -0.01 -0.01 0.04 -0.04 2.99 2.98 1ha6A19 LYS 69 HE3 -0.01 -0.03 0.05 -0.04 2.99 2.95 1ha6A19 MET 70 H -0.01 0.06 0.06 -0.55 8.47 8.04 1ha6A19 MET 70 HA -0.00 0.12 0.18 -0.75 4.52 4.07 1ha6A19 MET 70 HB2 -0.00 -0.02 0.13 -0.04 2.15 2.22 1ha6A19 MET 70 HB3 -0.00 0.01 0.07 -0.04 2.03 2.06 1ha6A19 MET 70 HG2 -0.00 0.01 0.04 -0.04 2.63 2.64 1ha6A19 MET 70 HG3 -0.00 0.04 0.03 -0.04 2.56 2.58 1ha6A19 MET 70 HE3 -0.00 -0.00 0.02 -0.04 2.10 2.07