============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 12 1.000 10.730 -11.273 6.725 -99.200 -91.000 TRP 15 1.040 13.968 -14.650 12.313 -99.200 -91.000 TRP6 15 1.020 14.705 -14.765 10.036 -99.200 -91.000 TYR 41 0.840 17.422 -19.767 0.091 -99.200 -91.000 TRP 43 1.040 9.861 -16.106 7.548 -99.200 -91.000 TRP6 43 1.020 9.872 -15.958 9.941 -99.200 -91.000 TRP 52 1.040 4.302 -22.052 18.787 -99.200 -91.000 TRP6 52 1.020 2.066 -21.261 18.446 -99.200 -91.000 PHE 54 1.000 11.826 -16.301 15.872 -99.200 -91.000 PHE 55 1.000 3.708 -17.458 12.175 -99.200 -91.000 HIS 65 0.900 -0.730 -1.146 18.164 -99.200 -91.000 TYR 69 0.840 -2.788 3.387 20.852 -99.200 -91.000 TYR 72 0.840 -5.127 1.533 14.666 -99.200 -91.000 TYR 74 0.840 -4.253 -2.037 7.527 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j47A1 MET 1 HA 0.01 -0.09 0.21 -0.75 4.52 3.89 1j47A1 MET 1 HB2 0.01 -0.02 0.00 -0.04 2.15 2.10 1j47A1 MET 1 HB3 0.01 0.01 -0.05 -0.04 2.03 1.95 1j47A1 MET 1 HG2 0.00 -0.01 0.04 -0.04 2.63 2.62 1j47A1 MET 1 HG3 0.01 -0.01 0.02 -0.04 2.56 2.54 1j47A1 MET 1 HE3 0.00 -0.00 0.00 -0.04 2.10 2.06 1j47A1 GLN 2 H 0.01 0.10 0.09 -0.55 8.47 8.12 1j47A1 GLN 2 HA 0.01 0.17 0.87 -0.75 4.36 4.66 1j47A1 GLN 2 HB2 0.01 -0.05 0.06 -0.04 2.15 2.13 1j47A1 GLN 2 HB3 0.01 0.03 -0.07 -0.04 2.02 1.95 1j47A1 GLN 2 HG2 0.01 0.07 -0.09 -0.04 2.40 2.34 1j47A1 GLN 2 HG3 0.01 -0.03 -0.16 -0.04 2.39 2.16 1j47A1 GLN 2 HE21 0.00 0.03 -0.04 -0.04 6.97 6.92 1j47A1 GLN 2 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.61 1j47A1 ASP 3 H 0.01 0.19 0.11 -0.55 8.40 8.17 1j47A1 ASP 3 HA 0.01 0.11 0.80 -0.75 4.63 4.80 1j47A1 ASP 3 HB2 0.03 -0.01 0.14 -0.04 2.71 2.83 1j47A1 ASP 3 HB3 0.03 0.05 -0.02 -0.04 2.70 2.72 1j47A1 ARG 4 H 0.00 0.14 0.13 -0.55 8.46 8.18 1j47A1 ARG 4 HA -0.01 0.12 0.69 -0.75 4.34 4.38 1j47A1 ARG 4 HB2 0.01 0.01 0.02 -0.04 1.90 1.89 1j47A1 ARG 4 HB3 0.01 -0.02 0.01 -0.04 1.80 1.76 1j47A1 ARG 4 HG2 0.03 0.13 -0.06 -0.04 1.67 1.73 1j47A1 ARG 4 HG3 0.02 -0.00 0.06 -0.04 1.67 1.71 1j47A1 ARG 4 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.17 1j47A1 ARG 4 HD3 0.02 -0.03 -0.05 -0.04 3.22 3.12 1j47A1 VAL 5 H -0.04 0.13 0.14 -0.55 8.24 7.93 1j47A1 VAL 5 HA -0.07 0.10 0.72 -0.75 4.13 4.13 1j47A1 VAL 5 HB -0.23 -0.04 0.09 -0.04 2.12 1.91 1j47A1 VAL 5 HG13 -0.27 0.03 -0.12 -0.04 0.97 0.57 1j47A1 VAL 5 HG23 -0.72 0.01 -0.06 -0.04 0.95 0.14 1j47A1 LYS 6 H 0.01 0.14 0.13 -0.55 8.42 8.14 1j47A1 LYS 6 HA -0.03 0.09 0.69 -0.75 4.32 4.31 1j47A1 LYS 6 HB2 -0.03 -0.00 0.05 -0.04 1.87 1.84 1j47A1 LYS 6 HB3 -0.05 0.01 0.04 -0.04 1.79 1.75 1j47A1 LYS 6 HG2 -0.01 0.01 -0.14 -0.04 1.46 1.29 1j47A1 LYS 6 HG3 -0.00 0.04 -0.02 -0.04 1.46 1.44 1j47A1 LYS 6 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1j47A1 LYS 6 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.59 1j47A1 LYS 6 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.91 1j47A1 LYS 6 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 1j47A1 ARG 7 H -0.08 0.05 0.11 -0.55 8.46 7.99 1j47A1 ARG 7 HA -0.32 0.10 0.36 -0.75 4.34 3.72 1j47A1 ARG 7 HB2 -0.15 -0.06 -0.00 -0.04 1.90 1.65 1j47A1 ARG 7 HB3 -0.21 0.06 0.02 -0.04 1.80 1.64 1j47A1 ARG 7 HG2 0.06 0.03 0.00 -0.04 1.67 1.72 1j47A1 ARG 7 HG3 0.01 -0.04 0.10 -0.04 1.67 1.70 1j47A1 ARG 7 HD2 0.12 -0.01 -0.01 -0.04 3.22 3.28 1j47A1 ARG 7 HD3 -0.06 -0.03 0.01 -0.04 3.22 3.10 1j47A1 PRO 8 HA -0.28 0.02 0.38 -0.51 4.44 4.05 1j47A1 PRO 8 HB2 -0.13 0.04 -0.11 -0.04 2.28 2.03 1j47A1 PRO 8 HB3 -0.23 0.08 0.03 -0.04 2.02 1.86 1j47A1 PRO 8 HG2 -0.14 -0.02 0.04 -0.04 2.03 1.88 1j47A1 PRO 8 HG3 -0.15 0.09 0.07 -0.04 2.03 2.00 1j47A1 PRO 8 HD2 -0.26 0.03 0.17 -0.04 3.68 3.58 1j47A1 PRO 8 HD3 -0.90 0.21 0.16 -0.04 3.65 3.08 1j47A1 ILE 9 H -0.11 0.09 0.15 -0.55 8.25 7.84 1j47A1 ILE 9 HA -0.09 0.10 0.62 -0.75 4.18 4.06 1j47A1 ILE 9 HB -0.07 -0.11 0.11 -0.04 1.89 1.77 1j47A1 ILE 9 HG12 -0.07 0.02 0.13 -0.04 1.49 1.53 1j47A1 ILE 9 HG13 -0.06 0.02 -0.05 -0.04 1.21 1.07 1j47A1 ILE 9 HG23 -0.08 0.04 0.00 -0.04 0.93 0.85 1j47A1 ILE 9 HD13 -0.06 -0.02 -0.06 -0.04 0.88 0.70 1j47A1 ASN 10 H -0.07 0.09 0.17 -0.55 8.53 8.17 1j47A1 ASN 10 HA -0.06 0.26 0.53 -0.75 4.76 4.73 1j47A1 ASN 10 HB2 -0.06 -0.10 0.14 -0.04 2.88 2.82 1j47A1 ASN 10 HB3 -0.07 -0.05 0.20 -0.04 2.79 2.83 1j47A1 ASN 10 HD21 -0.06 -0.06 0.05 -0.04 7.03 6.93 1j47A1 ASN 10 HD22 -0.07 0.09 0.02 -0.04 7.74 7.74 1j47A1 ALA 11 H -0.14 0.23 0.16 -0.55 8.40 8.10 1j47A1 ALA 11 HA -0.08 0.11 0.42 -0.75 4.34 4.04 1j47A1 ALA 11 HB3 -0.31 0.05 0.00 -0.04 1.41 1.11 1j47A1 PHE 12 H -0.14 0.02 -0.48 -0.55 8.34 7.19 1j47A1 PHE 12 HA -1.09 0.19 0.57 -0.75 4.62 3.54 1j47A1 PHE 12 HB2 -0.57 0.04 0.02 -0.04 3.15 2.60 1j47A1 PHE 12 HB3 -0.32 -0.04 0.03 -0.04 3.06 2.69 1j47A1 PHE 12 HD2 -1.19 0.01 -0.08 -0.04 7.28 5.97 1j47A1 PHE 12 HE2 -0.11 0.05 -0.09 -0.04 7.38 7.18 1j47A1 PHE 12 HZ 0.04 0.02 -0.14 -0.04 7.32 7.19 1j47A1 ILE 13 H -0.09 0.12 -0.09 -0.55 8.25 7.64 1j47A1 ILE 13 HA -0.27 0.09 0.44 -0.75 4.18 3.70 1j47A1 ILE 13 HB -0.09 0.05 0.09 -0.04 1.89 1.90 1j47A1 ILE 13 HG12 -0.02 -0.11 0.08 -0.04 1.49 1.41 1j47A1 ILE 13 HG13 -0.04 0.07 0.05 -0.04 1.21 1.24 1j47A1 ILE 13 HG23 -0.10 0.02 -0.05 -0.04 0.93 0.77 1j47A1 ILE 13 HD13 0.02 0.01 -0.07 -0.04 0.88 0.80 1j47A1 VAL 14 H -0.11 0.40 -0.16 -0.55 8.24 7.82 1j47A1 VAL 14 HA -0.06 0.05 0.31 -0.75 4.13 3.67 1j47A1 VAL 14 HB 0.03 0.01 0.06 -0.04 2.12 2.17 1j47A1 VAL 14 HG13 0.08 0.00 -0.08 -0.04 0.97 0.94 1j47A1 VAL 14 HG23 -0.03 -0.01 -0.05 -0.04 0.95 0.82 1j47A1 TRP 15 H -0.07 0.26 -0.44 -0.55 7.97 7.18 1j47A1 TRP 15 HA -0.29 0.02 0.40 -0.75 4.62 4.01 1j47A1 TRP 15 HB2 -0.57 0.07 0.16 -0.04 3.23 2.85 1j47A1 TRP 15 HB3 -0.78 0.09 0.15 -0.04 3.23 2.65 1j47A1 TRP 15 HD1 -1.44 -0.01 0.04 -0.04 7.22 5.77 1j47A1 TRP 15 HE1 -0.13 0.01 -0.02 -0.04 10.20 10.02 1j47A1 TRP 15 HE3 -0.76 0.04 -0.07 -0.04 7.59 6.76 1j47A1 TRP 15 HZ2 0.06 0.01 -0.07 -0.04 7.44 7.41 1j47A1 TRP 15 HZ3 0.09 0.02 -0.05 -0.04 7.13 7.16 1j47A1 TRP 15 HH2 0.15 -0.00 -0.05 -0.04 7.19 7.24 1j47A1 SER 16 H -0.40 0.61 -0.16 -0.55 8.46 7.96 1j47A1 SER 16 HA -0.77 -0.02 0.47 -0.75 4.49 3.42 1j47A1 SER 16 HB2 -0.44 -0.01 0.12 -0.04 3.95 3.57 1j47A1 SER 16 HB3 -0.45 -0.07 0.04 -0.04 3.93 3.41 1j47A1 ARG 17 H -0.25 0.95 -0.09 -0.55 8.46 8.51 1j47A1 ARG 17 HA -0.17 0.00 0.40 -0.75 4.34 3.82 1j47A1 ARG 17 HB2 -0.12 0.11 0.12 -0.04 1.90 1.97 1j47A1 ARG 17 HB3 -0.10 -0.03 0.02 -0.04 1.80 1.65 1j47A1 ARG 17 HG2 -0.11 -0.05 0.00 -0.04 1.67 1.47 1j47A1 ARG 17 HG3 -0.13 0.13 -0.04 -0.04 1.67 1.58 1j47A1 ARG 17 HD2 -0.07 0.00 -0.02 -0.04 3.22 3.09 1j47A1 ARG 17 HD3 -0.07 -0.05 -0.07 -0.04 3.22 2.98 1j47A1 ASP 18 H -0.23 0.38 -0.25 -0.55 8.40 7.75 1j47A1 ASP 18 HA -0.13 0.07 0.53 -0.75 4.63 4.35 1j47A1 ASP 18 HB2 -0.07 0.03 0.11 -0.04 2.71 2.73 1j47A1 ASP 18 HB3 -0.19 0.08 0.13 -0.04 2.70 2.68 1j47A1 GLN 19 H -0.56 0.62 0.02 -0.55 8.47 8.01 1j47A1 GLN 19 HA -0.38 0.03 0.47 -0.75 4.36 3.73 1j47A1 GLN 19 HB2 -1.54 0.08 0.12 -0.04 2.15 0.76 1j47A1 GLN 19 HB3 -1.17 -0.02 0.07 -0.04 2.02 0.86 1j47A1 GLN 19 HG2 -1.04 -0.01 -0.05 -0.04 2.40 1.27 1j47A1 GLN 19 HG3 -0.44 -0.06 -0.01 -0.04 2.39 1.84 1j47A1 GLN 19 HE21 -0.15 -0.06 0.02 -0.04 6.97 6.75 1j47A1 GLN 19 HE22 -0.05 0.02 -0.01 -0.04 7.69 7.61 1j47A1 ARG 20 H -0.37 0.71 -0.21 -0.55 8.46 8.05 1j47A1 ARG 20 HA -0.20 -0.03 0.39 -0.75 4.34 3.75 1j47A1 ARG 20 HB2 -0.23 -0.03 0.10 -0.04 1.90 1.71 1j47A1 ARG 20 HB3 -0.18 0.07 0.14 -0.04 1.80 1.79 1j47A1 ARG 20 HG2 -0.10 -0.00 -0.25 -0.04 1.67 1.27 1j47A1 ARG 20 HG3 -0.11 -0.07 -0.01 -0.04 1.67 1.44 1j47A1 ARG 20 HD2 -0.10 0.04 -0.05 -0.04 3.22 3.07 1j47A1 ARG 20 HD3 -0.07 -0.05 -0.05 -0.04 3.22 3.01 1j47A1 ARG 21 H -0.16 0.41 -0.24 -0.55 8.46 7.91 1j47A1 ARG 21 HA -0.08 0.03 0.39 -0.75 4.34 3.93 1j47A1 ARG 21 HB2 -0.09 0.09 0.16 -0.04 1.90 2.01 1j47A1 ARG 21 HB3 -0.09 0.08 0.13 -0.04 1.80 1.88 1j47A1 ARG 21 HG2 -0.05 0.00 -0.03 -0.04 1.67 1.55 1j47A1 ARG 21 HG3 -0.06 -0.06 -0.07 -0.04 1.67 1.45 1j47A1 ARG 21 HD2 -0.06 -0.01 0.03 -0.04 3.22 3.14 1j47A1 ARG 21 HD3 -0.05 0.01 0.02 -0.04 3.22 3.16 1j47A1 LYS 22 H -0.13 0.41 -0.22 -0.55 8.42 7.93 1j47A1 LYS 22 HA -0.06 0.02 0.41 -0.75 4.32 3.94 1j47A1 LYS 22 HB2 -0.09 0.06 0.14 -0.04 1.87 1.94 1j47A1 LYS 22 HB3 -0.12 0.10 0.12 -0.04 1.79 1.85 1j47A1 LYS 22 HG2 -0.04 -0.02 -0.13 -0.04 1.46 1.22 1j47A1 LYS 22 HG3 -0.04 -0.02 0.05 -0.04 1.46 1.41 1j47A1 LYS 22 HD2 -0.04 0.01 -0.00 -0.04 1.69 1.62 1j47A1 LYS 22 HD3 -0.04 0.01 -0.03 -0.04 1.68 1.58 1j47A1 LYS 22 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1j47A1 LYS 22 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 1j47A1 MET 23 H -0.12 0.55 -0.26 -0.55 8.47 8.10 1j47A1 MET 23 HA -0.05 0.01 0.43 -0.75 4.52 4.16 1j47A1 MET 23 HB2 -0.10 0.05 0.10 -0.04 2.15 2.15 1j47A1 MET 23 HB3 -0.09 0.08 0.06 -0.04 2.03 2.04 1j47A1 MET 23 HG2 -0.03 -0.08 -0.01 -0.04 2.63 2.47 1j47A1 MET 23 HG3 -0.03 0.01 0.05 -0.04 2.56 2.54 1j47A1 MET 23 HE3 0.01 -0.01 -0.05 -0.04 2.10 2.02 1j47A1 ALA 24 H -0.07 0.38 -0.46 -0.55 8.40 7.70 1j47A1 ALA 24 HA -0.04 0.20 0.39 -0.75 4.34 4.14 1j47A1 ALA 24 HB3 -0.05 0.01 0.07 -0.04 1.41 1.40 1j47A1 LEU 25 H -0.04 0.49 -0.10 -0.55 8.37 8.17 1j47A1 LEU 25 HA -0.02 0.04 0.47 -0.75 4.35 4.08 1j47A1 LEU 25 HB2 -0.03 0.03 0.16 -0.04 1.64 1.76 1j47A1 LEU 25 HB3 -0.02 -0.05 0.03 -0.04 1.64 1.56 1j47A1 LEU 25 HG -0.04 0.22 0.04 -0.04 1.64 1.82 1j47A1 LEU 25 HD13 -0.03 -0.03 -0.05 -0.04 0.93 0.77 1j47A1 LEU 25 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 1j47A1 GLU 26 H -0.03 0.55 -0.14 -0.55 8.60 8.44 1j47A1 GLU 26 HA -0.01 0.07 0.60 -0.75 4.29 4.19 1j47A1 GLU 26 HB2 -0.02 0.05 0.08 -0.04 2.09 2.16 1j47A1 GLU 26 HB3 -0.01 -0.07 0.06 -0.04 1.99 1.94 1j47A1 GLU 26 HG2 -0.01 -0.02 -0.02 -0.04 2.34 2.25 1j47A1 GLU 26 HG3 -0.02 0.10 0.06 -0.04 2.34 2.44 1j47A1 ASN 27 H -0.02 0.25 -0.53 -0.55 8.53 7.68 1j47A1 ASN 27 HA -0.01 0.11 0.89 -0.75 4.76 5.00 1j47A1 ASN 27 HB2 -0.02 0.12 0.29 -0.04 2.88 3.23 1j47A1 ASN 27 HB3 -0.01 -0.16 0.16 -0.04 2.79 2.74 1j47A1 ASN 27 HD21 -0.01 -0.08 0.01 -0.04 7.03 6.91 1j47A1 ASN 27 HD22 -0.00 -0.03 -0.03 -0.04 7.74 7.64 1j47A1 PRO 28 HA -0.02 0.18 0.47 -0.51 4.44 4.56 1j47A1 PRO 28 HB2 -0.01 -0.06 0.03 -0.04 2.28 2.19 1j47A1 PRO 28 HB3 -0.02 0.07 0.14 -0.04 2.02 2.17 1j47A1 PRO 28 HG2 -0.01 -0.06 -0.02 -0.04 2.03 1.90 1j47A1 PRO 28 HG3 -0.01 0.08 0.02 -0.04 2.03 2.08 1j47A1 PRO 28 HD2 -0.01 0.08 -0.08 -0.04 3.68 3.63 1j47A1 PRO 28 HD3 -0.01 0.26 -0.67 -0.04 3.65 3.19 1j47A1 ARG 29 H -0.01 0.02 -0.59 -0.55 8.46 7.33 1j47A1 ARG 29 HA -0.01 0.15 0.71 -0.75 4.34 4.44 1j47A1 ARG 29 HB2 -0.01 -0.01 -0.07 -0.04 1.90 1.77 1j47A1 ARG 29 HB3 -0.01 -0.03 0.06 -0.04 1.80 1.79 1j47A1 ARG 29 HG2 -0.01 -0.04 -0.12 -0.04 1.67 1.46 1j47A1 ARG 29 HG3 -0.01 0.01 -0.03 -0.04 1.67 1.60 1j47A1 ARG 29 HD2 -0.01 -0.00 -0.02 -0.04 3.22 3.15 1j47A1 ARG 29 HD3 -0.01 0.03 -0.14 -0.04 3.22 3.07 1j47A1 MET 30 H -0.01 0.27 -0.18 -0.55 8.47 8.01 1j47A1 MET 30 HA -0.01 -0.01 0.62 -0.75 4.52 4.37 1j47A1 MET 30 HB2 -0.01 -0.04 0.09 -0.04 2.15 2.16 1j47A1 MET 30 HB3 -0.02 0.17 0.11 -0.04 2.03 2.25 1j47A1 MET 30 HG2 -0.01 -0.02 -0.09 -0.04 2.63 2.47 1j47A1 MET 30 HG3 -0.01 0.03 -0.05 -0.04 2.56 2.49 1j47A1 MET 30 HE3 -0.00 0.01 -0.06 -0.04 2.10 2.02 1j47A1 ARG 31 H -0.01 0.08 0.20 -0.55 8.46 8.17 1j47A1 ARG 31 HA -0.01 0.24 0.57 -0.75 4.34 4.38 1j47A1 ARG 31 HB2 -0.00 -0.10 0.13 -0.04 1.90 1.88 1j47A1 ARG 31 HB3 -0.01 -0.04 0.14 -0.04 1.80 1.85 1j47A1 ARG 31 HG2 -0.01 0.12 -0.03 -0.04 1.67 1.72 1j47A1 ARG 31 HG3 -0.01 0.06 0.11 -0.04 1.67 1.79 1j47A1 ARG 31 HD2 -0.00 -0.06 0.05 -0.04 3.22 3.16 1j47A1 ARG 31 HD3 -0.01 0.01 0.04 -0.04 3.22 3.22 1j47A1 ASN 32 H -0.01 0.24 0.17 -0.55 8.53 8.38 1j47A1 ASN 32 HA -0.02 0.13 0.38 -0.75 4.76 4.49 1j47A1 ASN 32 HB2 -0.02 -0.01 0.14 -0.04 2.88 2.95 1j47A1 ASN 32 HB3 -0.02 0.01 -0.03 -0.04 2.79 2.72 1j47A1 ASN 32 HD21 -0.04 -0.02 -0.01 -0.04 7.03 6.92 1j47A1 ASN 32 HD22 -0.04 0.06 -0.01 -0.04 7.74 7.70 1j47A1 SER 33 H -0.00 0.12 -0.19 -0.55 8.46 7.83 1j47A1 SER 33 HA 0.01 0.11 0.40 -0.75 4.49 4.26 1j47A1 SER 33 HB2 0.00 -0.00 0.03 -0.04 3.95 3.94 1j47A1 SER 33 HB3 0.01 0.06 0.04 -0.04 3.93 4.00 1j47A1 GLU 34 H 0.00 0.15 -0.40 -0.55 8.60 7.80 1j47A1 GLU 34 HA 0.01 0.13 0.59 -0.75 4.29 4.27 1j47A1 GLU 34 HB2 -0.00 0.05 0.13 -0.04 2.09 2.23 1j47A1 GLU 34 HB3 0.00 0.04 0.04 -0.04 1.99 2.03 1j47A1 GLU 34 HG2 0.00 0.04 -0.02 -0.04 2.34 2.33 1j47A1 GLU 34 HG3 0.00 -0.09 0.01 -0.04 2.34 2.22 1j47A1 ILE 35 H 0.00 0.51 -0.10 -0.55 8.25 8.12 1j47A1 ILE 35 HA 0.01 0.04 0.38 -0.75 4.18 3.85 1j47A1 ILE 35 HB -0.02 0.03 0.13 -0.04 1.89 1.99 1j47A1 ILE 35 HG12 -0.02 -0.01 -0.06 -0.04 1.49 1.35 1j47A1 ILE 35 HG13 -0.01 0.11 -0.15 -0.04 1.21 1.11 1j47A1 ILE 35 HG23 -0.05 -0.00 -0.10 -0.04 0.93 0.73 1j47A1 ILE 35 HD13 -0.04 0.03 -0.24 -0.04 0.88 0.59 1j47A1 SER 36 H 0.02 0.71 -0.15 -0.55 8.46 8.49 1j47A1 SER 36 HA 0.08 -0.01 0.34 -0.75 4.49 4.14 1j47A1 SER 36 HB2 0.05 0.10 0.07 -0.04 3.95 4.12 1j47A1 SER 36 HB3 0.08 -0.05 0.03 -0.04 3.93 3.96 1j47A1 LYS 37 H 0.05 0.31 -0.45 -0.55 8.42 7.78 1j47A1 LYS 37 HA 0.09 0.01 0.42 -0.75 4.32 4.08 1j47A1 LYS 37 HB2 0.04 0.18 0.19 -0.04 1.87 2.24 1j47A1 LYS 37 HB3 0.05 -0.04 0.04 -0.04 1.79 1.80 1j47A1 LYS 37 HG2 0.04 -0.05 0.05 -0.04 1.46 1.46 1j47A1 LYS 37 HG3 0.04 0.16 0.14 -0.04 1.46 1.76 1j47A1 LYS 37 HD2 0.02 -0.02 0.03 -0.04 1.69 1.68 1j47A1 LYS 37 HD3 0.02 -0.03 0.02 -0.04 1.68 1.65 1j47A1 LYS 37 HE2 0.02 -0.02 0.00 -0.04 2.99 2.95 1j47A1 LYS 37 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.91 1j47A1 GLN 38 H 0.08 0.49 -0.15 -0.55 8.47 8.34 1j47A1 GLN 38 HA 0.14 0.03 0.50 -0.75 4.36 4.27 1j47A1 GLN 38 HB2 0.07 0.07 0.15 -0.04 2.15 2.40 1j47A1 GLN 38 HB3 0.10 -0.04 0.04 -0.04 2.02 2.07 1j47A1 GLN 38 HG2 0.03 0.11 0.07 -0.04 2.40 2.57 1j47A1 GLN 38 HG3 0.02 -0.03 -0.03 -0.04 2.39 2.31 1j47A1 GLN 38 HE21 -0.02 -0.01 -0.03 -0.04 6.97 6.88 1j47A1 GLN 38 HE22 -0.06 -0.00 -0.02 -0.04 7.69 7.57 1j47A1 LEU 39 H 0.15 0.84 -0.05 -0.55 8.37 8.75 1j47A1 LEU 39 HA 0.36 0.00 0.39 -0.75 4.35 4.36 1j47A1 LEU 39 HB2 0.21 0.09 0.13 -0.04 1.64 2.04 1j47A1 LEU 39 HB3 0.26 -0.06 -0.02 -0.04 1.64 1.78 1j47A1 LEU 39 HG 0.01 0.19 -0.02 -0.04 1.64 1.79 1j47A1 LEU 39 HD13 -0.20 -0.03 -0.12 -0.04 0.93 0.54 1j47A1 LEU 39 HD23 -0.23 -0.01 -0.10 -0.04 0.89 0.51 1j47A1 GLY 40 H 0.30 0.61 -0.17 -0.55 8.43 8.62 1j47A1 GLY 40 HA2 0.36 -0.02 0.38 -0.51 4.01 4.21 1j47A1 GLY 40 HA3 0.20 0.07 0.29 -0.51 4.01 4.06 1j47A1 TYR 41 H 0.32 0.37 -0.36 -0.55 8.29 8.07 1j47A1 TYR 41 HA 0.10 0.01 0.40 -0.75 4.56 4.32 1j47A1 TYR 41 HB2 0.08 0.04 0.15 -0.04 3.06 3.29 1j47A1 TYR 41 HB3 0.11 0.13 0.22 -0.04 2.98 3.39 1j47A1 TYR 41 HD2 0.07 0.01 -0.07 -0.04 7.15 7.11 1j47A1 TYR 41 HE2 0.04 -0.02 -0.04 -0.04 6.85 6.80 1j47A1 GLN 42 H 0.36 0.67 -0.05 -0.55 8.47 8.91 1j47A1 GLN 42 HA 0.07 0.03 0.43 -0.75 4.36 4.14 1j47A1 GLN 42 HB2 0.51 0.05 0.14 -0.04 2.15 2.81 1j47A1 GLN 42 HB3 0.34 -0.06 -0.01 -0.04 2.02 2.25 1j47A1 GLN 42 HG2 0.36 0.06 0.06 -0.04 2.40 2.85 1j47A1 GLN 42 HG3 0.26 -0.04 -0.04 -0.04 2.39 2.53 1j47A1 GLN 42 HE21 0.28 0.00 -0.03 -0.04 6.97 7.18 1j47A1 GLN 42 HE22 0.19 -0.01 -0.02 -0.04 7.69 7.80 1j47A1 TRP 43 H 0.42 0.80 -0.11 -0.55 7.97 8.53 1j47A1 TRP 43 HA -0.51 -0.01 0.44 -0.75 4.62 3.78 1j47A1 TRP 43 HB2 -0.03 -0.03 0.07 -0.04 3.23 3.21 1j47A1 TRP 43 HB3 0.17 0.08 0.13 -0.04 3.23 3.57 1j47A1 TRP 43 HD1 -0.08 0.05 -0.18 -0.04 7.22 6.98 1j47A1 TRP 43 HE1 -0.03 -0.03 -0.08 -0.04 10.20 10.02 1j47A1 TRP 43 HE3 -2.72 0.02 -0.00 -0.04 7.59 4.85 1j47A1 TRP 43 HZ2 -0.24 -0.05 -0.11 -0.04 7.44 7.01 1j47A1 TRP 43 HZ3 -1.66 -0.01 0.02 -0.04 7.13 5.43 1j47A1 TRP 43 HH2 -0.30 -0.02 -0.04 -0.04 7.19 6.79 1j47A1 LYS 44 H 0.08 0.50 -0.32 -0.55 8.42 8.12 1j47A1 LYS 44 HA -0.15 0.03 0.50 -0.75 4.32 3.94 1j47A1 LYS 44 HB2 -0.10 0.13 0.10 -0.04 1.87 1.96 1j47A1 LYS 44 HB3 -0.07 -0.07 0.11 -0.04 1.79 1.72 1j47A1 LYS 44 HG2 0.07 -0.08 0.02 -0.04 1.46 1.43 1j47A1 LYS 44 HG3 0.14 0.21 0.10 -0.04 1.46 1.87 1j47A1 LYS 44 HD2 0.03 0.02 -0.02 -0.04 1.69 1.69 1j47A1 LYS 44 HD3 0.02 -0.05 0.01 -0.04 1.68 1.61 1j47A1 LYS 44 HE2 0.05 -0.04 -0.01 -0.04 2.99 2.95 1j47A1 LYS 44 HE3 0.07 -0.02 -0.08 -0.04 2.99 2.91 1j47A1 MET 45 H -0.18 0.29 -0.72 -0.55 8.47 7.31 1j47A1 MET 45 HA -0.17 0.07 0.65 -0.75 4.52 4.32 1j47A1 MET 45 HB2 -0.12 0.16 0.15 -0.04 2.15 2.29 1j47A1 MET 45 HB3 -0.11 -0.12 0.12 -0.04 2.03 1.88 1j47A1 MET 45 HG2 -0.43 0.18 -0.02 -0.04 2.63 2.33 1j47A1 MET 45 HG3 -0.38 -0.08 -0.00 -0.04 2.56 2.05 1j47A1 MET 45 HE3 -0.49 -0.01 -0.03 -0.04 2.10 1.53 1j47A1 LEU 46 H -0.35 0.29 -0.35 -0.55 8.37 7.41 1j47A1 LEU 46 HA -0.19 -0.03 0.56 -0.75 4.35 3.93 1j47A1 LEU 46 HB2 -0.85 0.14 0.11 -0.04 1.64 0.99 1j47A1 LEU 46 HB3 -0.45 -0.11 -0.00 -0.04 1.64 1.04 1j47A1 LEU 46 HG -0.42 0.25 0.11 -0.04 1.64 1.54 1j47A1 LEU 46 HD13 -1.09 -0.02 -0.02 -0.04 0.93 -0.24 1j47A1 LEU 46 HD23 -0.10 -0.03 -0.06 -0.04 0.89 0.66 1j47A1 THR 47 H -0.12 0.06 0.19 -0.55 8.28 7.86 1j47A1 THR 47 HA -0.11 0.23 0.56 -0.75 4.39 4.32 1j47A1 THR 47 HB -0.05 -0.02 0.17 -0.04 4.32 4.37 1j47A1 THR 47 HG23 -0.06 0.08 0.06 -0.04 1.22 1.26 1j47A1 GLU 48 H -0.07 0.23 0.18 -0.55 8.60 8.39 1j47A1 GLU 48 HA -0.03 0.13 0.37 -0.75 4.29 4.00 1j47A1 GLU 48 HB2 -0.07 0.08 0.16 -0.04 2.09 2.22 1j47A1 GLU 48 HB3 -0.05 -0.03 0.12 -0.04 1.99 1.99 1j47A1 GLU 48 HG2 -0.02 -0.02 -0.12 -0.04 2.34 2.14 1j47A1 GLU 48 HG3 -0.08 0.03 0.05 -0.04 2.34 2.29 1j47A1 ALA 49 H -0.02 0.09 -0.15 -0.55 8.40 7.77 1j47A1 ALA 49 HA 0.07 0.10 0.43 -0.75 4.34 4.18 1j47A1 ALA 49 HB3 -0.01 0.02 0.06 -0.04 1.41 1.45 1j47A1 GLU 50 H 0.00 -0.00 -0.33 -0.55 8.60 7.72 1j47A1 GLU 50 HA 0.06 0.09 0.47 -0.75 4.29 4.16 1j47A1 GLU 50 HB2 -0.07 0.03 0.17 -0.04 2.09 2.17 1j47A1 GLU 50 HB3 0.01 0.05 0.05 -0.04 1.99 2.05 1j47A1 GLU 50 HG2 0.00 -0.10 0.04 -0.04 2.34 2.25 1j47A1 GLU 50 HG3 -0.02 -0.00 0.10 -0.04 2.34 2.38 1j47A1 LYS 51 H -0.00 0.63 -0.15 -0.55 8.42 8.34 1j47A1 LYS 51 HA 0.15 0.03 0.53 -0.75 4.32 4.28 1j47A1 LYS 51 HB2 0.10 0.03 0.02 -0.04 1.87 1.98 1j47A1 LYS 51 HB3 0.16 -0.08 0.00 -0.04 1.79 1.83 1j47A1 LYS 51 HG2 -1.15 -0.03 -0.06 -0.04 1.46 0.18 1j47A1 LYS 51 HG3 -0.37 0.06 -0.18 -0.04 1.46 0.93 1j47A1 LYS 51 HD2 -0.57 0.29 -0.19 -0.04 1.69 1.17 1j47A1 LYS 51 HD3 -0.20 -0.10 -0.21 -0.04 1.68 1.13 1j47A1 LYS 51 HE2 -0.34 -0.11 -0.06 -0.04 2.99 2.44 1j47A1 LYS 51 HE3 -2.32 0.07 -0.02 -0.04 2.99 0.68 1j47A1 TRP 52 H 0.29 0.54 -0.21 -0.55 7.97 8.05 1j47A1 TRP 52 HA 0.16 -0.05 0.38 -0.75 4.62 4.35 1j47A1 TRP 52 HB2 -0.02 -0.01 0.12 -0.04 3.23 3.28 1j47A1 TRP 52 HB3 0.00 0.20 0.21 -0.04 3.23 3.60 1j47A1 TRP 52 HD1 -0.01 0.06 -0.03 -0.04 7.22 7.20 1j47A1 TRP 52 HE1 0.00 0.01 -0.04 -0.04 10.20 10.12 1j47A1 TRP 52 HE3 -0.06 0.01 0.03 -0.04 7.59 7.53 1j47A1 TRP 52 HZ2 0.01 0.02 -0.02 -0.04 7.44 7.41 1j47A1 TRP 52 HZ3 -0.02 0.01 -0.03 -0.04 7.13 7.05 1j47A1 TRP 52 HH2 0.01 0.03 -0.02 -0.04 7.19 7.17 1j47A1 PRO 53 HA -0.41 0.01 0.39 -0.51 4.44 3.91 1j47A1 PRO 53 HB2 -0.50 0.03 -0.02 -0.04 2.28 1.75 1j47A1 PRO 53 HB3 -0.16 0.01 0.11 -0.04 2.02 1.94 1j47A1 PRO 53 HG2 -0.16 0.26 0.08 -0.04 2.03 2.17 1j47A1 PRO 53 HG3 -0.02 0.01 0.10 -0.04 2.03 2.07 1j47A1 PRO 53 HD2 0.19 0.12 -0.43 -0.04 3.68 3.52 1j47A1 PRO 53 HD3 0.31 0.09 0.13 -0.04 3.65 4.14 1j47A1 PHE 54 H -0.02 0.35 -0.35 -0.55 8.34 7.77 1j47A1 PHE 54 HA 0.01 0.00 0.54 -0.75 4.62 4.42 1j47A1 PHE 54 HB2 0.15 0.15 0.18 -0.04 3.15 3.59 1j47A1 PHE 54 HB3 0.18 -0.04 0.14 -0.04 3.06 3.30 1j47A1 PHE 54 HD2 0.07 0.03 0.07 -0.04 7.28 7.41 1j47A1 PHE 54 HE2 0.19 0.01 -0.01 -0.04 7.38 7.53 1j47A1 PHE 54 HZ 0.33 0.00 -0.00 -0.04 7.32 7.61 1j47A1 PHE 55 H 0.15 0.60 -0.15 -0.55 8.34 8.39 1j47A1 PHE 55 HA 0.03 -0.05 0.56 -0.75 4.62 4.42 1j47A1 PHE 55 HB2 -0.11 0.16 0.23 -0.04 3.15 3.39 1j47A1 PHE 55 HB3 -0.12 -0.04 -0.00 -0.04 3.06 2.86 1j47A1 PHE 55 HD2 0.11 0.09 -0.14 -0.04 7.28 7.29 1j47A1 PHE 55 HE2 0.11 0.01 -0.04 -0.04 7.38 7.41 1j47A1 PHE 55 HZ 0.19 0.01 -0.04 -0.04 7.32 7.44 1j47A1 GLN 56 H -0.54 0.69 0.04 -0.55 8.47 8.11 1j47A1 GLN 56 HA -0.40 0.03 0.43 -0.75 4.36 3.66 1j47A1 GLN 56 HB2 -1.22 0.01 0.08 -0.04 2.15 0.97 1j47A1 GLN 56 HB3 -0.50 0.09 0.17 -0.04 2.02 1.74 1j47A1 GLN 56 HG2 -0.17 0.01 -0.13 -0.04 2.40 2.07 1j47A1 GLN 56 HG3 -0.18 -0.05 0.02 -0.04 2.39 2.14 1j47A1 GLN 56 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.94 1j47A1 GLN 56 HE22 0.18 0.00 -0.01 -0.04 7.69 7.82 1j47A1 GLU 57 H -0.18 0.58 -0.09 -0.55 8.60 8.35 1j47A1 GLU 57 HA -0.07 0.04 0.46 -0.75 4.29 3.96 1j47A1 GLU 57 HB2 -0.09 0.07 0.13 -0.04 2.09 2.16 1j47A1 GLU 57 HB3 0.00 0.03 0.13 -0.04 1.99 2.11 1j47A1 GLU 57 HG2 0.01 -0.02 -0.16 -0.04 2.34 2.12 1j47A1 GLU 57 HG3 -0.02 -0.03 0.06 -0.04 2.34 2.31 1j47A1 ALA 58 H -0.04 0.45 -0.22 -0.55 8.40 8.05 1j47A1 ALA 58 HA -0.02 0.04 0.40 -0.75 4.34 4.00 1j47A1 ALA 58 HB3 -0.05 0.04 0.05 -0.04 1.41 1.41 1j47A1 GLN 59 H -0.04 0.45 -0.38 -0.55 8.47 7.95 1j47A1 GLN 59 HA 0.01 0.01 0.47 -0.75 4.36 4.10 1j47A1 GLN 59 HB2 0.01 0.06 0.14 -0.04 2.15 2.32 1j47A1 GLN 59 HB3 -0.04 0.13 0.15 -0.04 2.02 2.22 1j47A1 GLN 59 HG2 0.02 -0.02 -0.07 -0.04 2.40 2.30 1j47A1 GLN 59 HG3 0.04 -0.03 0.08 -0.04 2.39 2.44 1j47A1 GLN 59 HE21 0.06 -0.00 -0.01 -0.04 6.97 6.98 1j47A1 GLN 59 HE22 0.08 -0.01 -0.01 -0.04 7.69 7.71 1j47A1 LYS 60 H -0.04 0.44 -0.23 -0.55 8.42 8.04 1j47A1 LYS 60 HA -0.00 0.00 0.46 -0.75 4.32 4.03 1j47A1 LYS 60 HB2 -0.03 0.03 0.16 -0.04 1.87 1.99 1j47A1 LYS 60 HB3 -0.02 0.14 0.21 -0.04 1.79 2.07 1j47A1 LYS 60 HG2 -0.01 -0.03 -0.11 -0.04 1.46 1.27 1j47A1 LYS 60 HG3 -0.01 -0.02 0.07 -0.04 1.46 1.46 1j47A1 LYS 60 HD2 -0.02 -0.00 0.01 -0.04 1.69 1.64 1j47A1 LYS 60 HD3 -0.02 0.00 0.00 -0.04 1.68 1.63 1j47A1 LYS 60 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1j47A1 LYS 60 HE3 -0.01 -0.00 -0.00 -0.04 2.99 2.94 1j47A1 LEU 61 H -0.01 0.53 -0.15 -0.55 8.37 8.19 1j47A1 LEU 61 HA 0.01 -0.01 0.43 -0.75 4.35 4.03 1j47A1 LEU 61 HB2 -0.02 0.20 0.17 -0.04 1.64 1.96 1j47A1 LEU 61 HB3 -0.02 -0.07 0.08 -0.04 1.64 1.59 1j47A1 LEU 61 HG -0.01 0.27 0.10 -0.04 1.64 1.96 1j47A1 LEU 61 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.83 1j47A1 LEU 61 HD23 -0.01 -0.02 0.00 -0.04 0.89 0.83 1j47A1 GLN 62 H 0.01 0.50 -0.29 -0.55 8.47 8.14 1j47A1 GLN 62 HA 0.04 0.01 0.46 -0.75 4.36 4.10 1j47A1 GLN 62 HB2 0.01 0.01 0.10 -0.04 2.15 2.23 1j47A1 GLN 62 HB3 0.03 0.13 0.18 -0.04 2.02 2.32 1j47A1 GLN 62 HG2 0.06 -0.00 -0.10 -0.04 2.40 2.32 1j47A1 GLN 62 HG3 0.03 -0.02 0.05 -0.04 2.39 2.40 1j47A1 GLN 62 HE21 0.03 -0.00 -0.01 -0.04 6.97 6.95 1j47A1 GLN 62 HE22 0.05 -0.03 -0.01 -0.04 7.69 7.66 1j47A1 ALA 63 H 0.03 0.54 -0.13 -0.55 8.40 8.29 1j47A1 ALA 63 HA 0.04 0.06 0.55 -0.75 4.34 4.24 1j47A1 ALA 63 HB3 0.02 0.02 0.10 -0.04 1.41 1.51 1j47A1 MET 64 H 0.02 0.77 0.02 -0.55 8.47 8.73 1j47A1 MET 64 HA -0.01 0.01 0.42 -0.75 4.52 4.18 1j47A1 MET 64 HB2 0.00 0.02 0.12 -0.04 2.15 2.26 1j47A1 MET 64 HB3 0.02 0.06 0.13 -0.04 2.03 2.20 1j47A1 MET 64 HG2 -0.02 -0.00 -0.07 -0.04 2.63 2.50 1j47A1 MET 64 HG3 -0.02 -0.02 0.05 -0.04 2.56 2.53 1j47A1 MET 64 HE3 -0.01 -0.00 -0.02 -0.04 2.10 2.03 1j47A1 HIS 65 H 0.10 0.53 -0.31 -0.55 8.41 8.18 1j47A1 HIS 65 HA -0.03 0.00 0.45 -0.75 4.63 4.30 1j47A1 HIS 65 HB2 -0.02 0.02 0.15 -0.04 3.26 3.38 1j47A1 HIS 65 HB3 -0.01 0.09 0.15 -0.04 3.20 3.40 1j47A1 HIS 65 HD2 0.02 -0.05 0.02 -0.04 6.97 6.91 1j47A1 HIS 65 HE1 -0.52 -0.05 -0.12 -0.04 7.75 7.01 1j47A1 ARG 66 H 0.09 0.45 -0.28 -0.55 8.46 8.17 1j47A1 ARG 66 HA 0.05 0.09 0.28 -0.75 4.34 4.02 1j47A1 ARG 66 HB2 0.08 0.04 0.16 -0.04 1.90 2.14 1j47A1 ARG 66 HB3 0.04 0.06 0.17 -0.04 1.80 2.03 1j47A1 ARG 66 HG2 0.04 -0.04 -0.10 -0.04 1.67 1.52 1j47A1 ARG 66 HG3 0.08 0.04 0.08 -0.04 1.67 1.83 1j47A1 ARG 66 HD2 0.04 -0.03 0.01 -0.04 3.22 3.20 1j47A1 ARG 66 HD3 0.04 -0.04 -0.01 -0.04 3.22 3.17 1j47A1 GLU 67 H -0.03 0.56 -0.29 -0.55 8.60 8.30 1j47A1 GLU 67 HA -0.04 -0.00 0.40 -0.75 4.29 3.89 1j47A1 GLU 67 HB2 -0.03 -0.01 0.08 -0.04 2.09 2.09 1j47A1 GLU 67 HB3 -0.07 0.08 0.10 -0.04 1.99 2.06 1j47A1 GLU 67 HG2 -0.07 0.01 -0.05 -0.04 2.34 2.20 1j47A1 GLU 67 HG3 -0.03 -0.04 0.07 -0.04 2.34 2.30 1j47A1 LYS 68 H -0.22 0.33 -0.42 -0.55 8.42 7.56 1j47A1 LYS 68 HA -0.37 0.00 0.53 -0.75 4.32 3.73 1j47A1 LYS 68 HB2 -0.35 -0.01 0.13 -0.04 1.87 1.59 1j47A1 LYS 68 HB3 -0.80 0.10 0.15 -0.04 1.79 1.20 1j47A1 LYS 68 HG2 -1.88 -0.01 -0.08 -0.04 1.46 -0.56 1j47A1 LYS 68 HG3 -0.49 -0.04 0.07 -0.04 1.46 0.96 1j47A1 LYS 68 HD2 -0.23 0.01 0.01 -0.04 1.69 1.45 1j47A1 LYS 68 HD3 -0.14 -0.04 -0.02 -0.04 1.68 1.45 1j47A1 LYS 68 HE2 -0.13 -0.02 0.01 -0.04 2.99 2.81 1j47A1 LYS 68 HE3 -0.13 0.01 0.00 -0.04 2.99 2.83 1j47A1 TYR 69 H -0.29 0.52 -0.17 -0.55 8.29 7.80 1j47A1 TYR 69 HA -0.02 0.14 0.84 -0.75 4.56 4.77 1j47A1 TYR 69 HB2 -0.15 0.01 0.18 -0.04 3.06 3.05 1j47A1 TYR 69 HB3 0.08 -0.09 0.09 -0.04 2.98 3.02 1j47A1 TYR 69 HD2 -0.40 0.03 -0.00 -0.04 7.15 6.73 1j47A1 TYR 69 HE2 -0.09 -0.02 -0.03 -0.04 6.85 6.67 1j47A1 PRO 70 HA 0.06 0.11 0.50 -0.51 4.44 4.60 1j47A1 PRO 70 HB2 0.04 -0.06 -0.03 -0.04 2.28 2.19 1j47A1 PRO 70 HB3 0.02 -0.02 0.10 -0.04 2.02 2.09 1j47A1 PRO 70 HG2 0.01 -0.06 0.04 -0.04 2.03 1.98 1j47A1 PRO 70 HG3 -0.02 0.12 0.07 -0.04 2.03 2.15 1j47A1 PRO 70 HD2 0.04 -0.02 0.09 -0.04 3.68 3.75 1j47A1 PRO 70 HD3 -0.06 0.29 -0.64 -0.04 3.65 3.20 1j47A1 ASN 71 H 0.12 0.10 -0.34 -0.55 8.53 7.86 1j47A1 ASN 71 HA 0.07 0.19 0.77 -0.75 4.76 5.04 1j47A1 ASN 71 HB2 0.05 -0.02 -0.00 -0.04 2.88 2.87 1j47A1 ASN 71 HB3 0.07 -0.01 0.00 -0.04 2.79 2.81 1j47A1 ASN 71 HD21 0.03 -0.00 0.01 -0.04 7.03 7.02 1j47A1 ASN 71 HD22 0.02 -0.03 0.02 -0.04 7.74 7.71 1j47A1 TYR 72 H 0.24 0.35 -0.41 -0.55 8.29 7.93 1j47A1 TYR 72 HA 0.04 0.00 0.44 -0.75 4.56 4.29 1j47A1 TYR 72 HB2 0.12 0.01 0.10 -0.04 3.06 3.24 1j47A1 TYR 72 HB3 0.13 0.04 0.00 -0.04 2.98 3.11 1j47A1 TYR 72 HD2 0.02 -0.03 -0.21 -0.04 7.15 6.89 1j47A1 TYR 72 HE2 0.05 -0.08 -0.14 -0.04 6.85 6.64 1j47A1 LYS 73 H -1.07 0.16 0.16 -0.55 8.42 7.12 1j47A1 LYS 73 HA 0.02 0.15 0.80 -0.75 4.32 4.54 1j47A1 LYS 73 HB2 -0.08 0.09 -0.15 -0.04 1.87 1.69 1j47A1 LYS 73 HB3 -0.19 -0.04 -0.01 -0.04 1.79 1.50 1j47A1 LYS 73 HG2 -0.05 0.11 -0.34 -0.04 1.46 1.13 1j47A1 LYS 73 HG3 0.00 -0.02 0.04 -0.04 1.46 1.45 1j47A1 LYS 73 HD2 -0.04 -0.00 -0.04 -0.04 1.69 1.57 1j47A1 LYS 73 HD3 -0.08 -0.03 -0.10 -0.04 1.68 1.43 1j47A1 LYS 73 HE2 -0.06 0.05 -0.03 -0.04 2.99 2.91 1j47A1 LYS 73 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.92 1j47A1 TYR 74 H 0.18 0.16 0.09 -0.55 8.29 8.18 1j47A1 TYR 74 HA 0.12 0.07 0.60 -0.75 4.56 4.61 1j47A1 TYR 74 HB2 0.15 0.02 0.06 -0.04 3.06 3.25 1j47A1 TYR 74 HB3 0.07 -0.00 0.18 -0.04 2.98 3.18 1j47A1 TYR 74 HD2 0.08 0.01 -0.01 -0.04 7.15 7.18 1j47A1 TYR 74 HE2 0.03 -0.01 -0.06 -0.04 6.85 6.77 1j47A1 ARG 75 H -0.04 0.18 0.12 -0.55 8.46 8.17 1j47A1 ARG 75 HA -0.30 0.21 0.91 -0.75 4.34 4.42 1j47A1 ARG 75 HB2 -0.11 -0.04 0.18 -0.04 1.90 1.89 1j47A1 ARG 75 HB3 -0.13 0.01 0.04 -0.04 1.80 1.69 1j47A1 ARG 75 HG2 -0.14 0.08 -0.51 -0.04 1.67 1.06 1j47A1 ARG 75 HG3 -0.18 0.16 -0.21 -0.04 1.67 1.40 1j47A1 ARG 75 HD2 -0.09 -0.01 -0.04 -0.04 3.22 3.04 1j47A1 ARG 75 HD3 -0.11 -0.00 -0.08 -0.04 3.22 2.99 1j47A1 PRO 76 HA -0.15 0.05 0.48 -0.51 4.44 4.31 1j47A1 PRO 76 HB2 -0.09 0.05 -0.14 -0.04 2.28 2.06 1j47A1 PRO 76 HB3 -0.19 0.00 0.02 -0.04 2.02 1.81 1j47A1 PRO 76 HG2 -0.20 0.02 -0.01 -0.04 2.03 1.80 1j47A1 PRO 76 HG3 -0.38 0.03 -0.01 -0.04 2.03 1.63 1j47A1 PRO 76 HD2 -0.34 0.11 0.18 -0.04 3.68 3.59 1j47A1 PRO 76 HD3 -1.08 0.20 -0.19 -0.04 3.65 2.54 1j47A1 ARG 77 H -0.02 0.10 0.13 -0.55 8.46 8.11 1j47A1 ARG 77 HA -0.04 0.10 0.61 -0.75 4.34 4.26 1j47A1 ARG 77 HB2 -0.01 0.02 0.11 -0.04 1.90 1.98 1j47A1 ARG 77 HB3 -0.00 -0.05 0.20 -0.04 1.80 1.90 1j47A1 ARG 77 HG2 -0.01 0.11 -0.29 -0.04 1.67 1.45 1j47A1 ARG 77 HG3 -0.01 0.01 0.00 -0.04 1.67 1.63 1j47A1 ARG 77 HD2 0.00 -0.03 0.01 -0.04 3.22 3.16 1j47A1 ARG 77 HD3 -0.00 -0.02 -0.05 -0.04 3.22 3.11 1j47A1 ARG 78 H -0.04 0.20 0.16 -0.55 8.46 8.23 1j47A1 ARG 78 HA -0.01 0.06 0.56 -0.75 4.34 4.19 1j47A1 ARG 78 HB2 -0.03 -0.01 0.07 -0.04 1.90 1.90 1j47A1 ARG 78 HB3 -0.02 0.04 0.05 -0.04 1.80 1.83 1j47A1 ARG 78 HG2 -0.05 0.06 -0.12 -0.04 1.67 1.51 1j47A1 ARG 78 HG3 -0.03 0.01 0.01 -0.04 1.67 1.62 1j47A1 ARG 78 HD2 -0.01 -0.01 -0.05 -0.04 3.22 3.11 1j47A1 ARG 78 HD3 -0.02 -0.00 -0.04 -0.04 3.22 3.12 1j47A1 LYS 79 H -0.01 0.09 0.12 -0.55 8.42 8.08 1j47A1 LYS 79 HA -0.00 0.09 0.53 -0.75 4.32 4.17 1j47A1 LYS 79 HB2 -0.00 0.01 -0.05 -0.04 1.87 1.78 1j47A1 LYS 79 HB3 -0.00 0.02 0.02 -0.04 1.79 1.78 1j47A1 LYS 79 HG2 0.00 0.05 -0.02 -0.04 1.46 1.45 1j47A1 LYS 79 HG3 -0.00 -0.05 0.10 -0.04 1.46 1.47 1j47A1 LYS 79 HD2 0.00 -0.00 0.01 -0.04 1.69 1.66 1j47A1 LYS 79 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 1j47A1 LYS 79 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1j47A1 LYS 79 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 1j47A1 ALA 80 H -0.00 0.11 0.10 -0.55 8.40 8.06 1j47A1 ALA 80 HA -0.01 0.03 0.29 -0.75 4.34 3.90 1j47A1 ALA 80 HB3 -0.00 -0.00 0.13 -0.04 1.41 1.50 1j47A1 LYS 81 H -0.01 0.16 0.28 -0.55 8.42 8.29 1j47A1 LYS 81 HA -0.00 0.11 0.88 -0.75 4.32 4.55 1j47A1 LYS 81 HB2 -0.00 0.12 0.02 -0.04 1.87 1.96 1j47A1 LYS 81 HB3 -0.01 -0.05 0.19 -0.04 1.79 1.88 1j47A1 LYS 81 HG2 -0.00 -0.04 -0.17 -0.04 1.46 1.20 1j47A1 LYS 81 HG3 -0.00 0.01 -0.02 -0.04 1.46 1.41 1j47A1 LYS 81 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.64 1j47A1 LYS 81 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.59 1j47A1 LYS 81 HE2 -0.00 0.02 -0.04 -0.04 2.99 2.93 1j47A1 LYS 81 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.93 1j47A1 MET 82 H -0.00 0.25 -0.02 -0.55 8.47 8.16 1j47A1 MET 82 HA -0.00 0.15 0.84 -0.75 4.52 4.76 1j47A1 MET 82 HB2 -0.00 -0.01 -0.17 -0.04 2.15 1.93 1j47A1 MET 82 HB3 -0.00 -0.01 0.10 -0.04 2.03 2.08 1j47A1 MET 82 HG2 -0.00 0.03 -0.26 -0.04 2.63 2.35 1j47A1 MET 82 HG3 -0.00 0.02 -0.01 -0.04 2.56 2.53 1j47A1 MET 82 HE3 -0.00 0.00 -0.06 -0.04 2.10 2.00 1j47A1 LEU 83 H -0.00 0.15 0.03 -0.55 8.37 8.00 1j47A1 LEU 83 HA -0.00 0.16 0.75 -0.75 4.35 4.51 1j47A1 LEU 83 HB2 -0.00 -0.02 0.06 -0.04 1.64 1.63 1j47A1 LEU 83 HB3 -0.00 0.07 0.03 -0.04 1.64 1.70 1j47A1 LEU 83 HG -0.00 -0.04 -0.06 -0.04 1.64 1.50 1j47A1 LEU 83 HD13 0.00 0.00 -0.03 -0.04 0.93 0.87 1j47A1 LEU 83 HD23 -0.00 -0.01 -0.23 -0.04 0.89 0.61 1j47A1 PRO 84 HA -0.00 0.05 0.44 -0.51 4.44 4.42 1j47A1 PRO 84 HB2 -0.00 0.08 -0.01 -0.04 2.28 2.30 1j47A1 PRO 84 HB3 -0.00 0.01 0.08 -0.04 2.02 2.07 1j47A1 PRO 84 HG2 -0.00 0.01 0.06 -0.04 2.03 2.06 1j47A1 PRO 84 HG3 -0.00 0.03 0.08 -0.04 2.03 2.10 1j47A1 PRO 84 HD2 -0.00 0.05 0.24 -0.04 3.68 3.93 1j47A1 PRO 84 HD3 -0.00 0.25 0.27 -0.04 3.65 4.13 1j47A1 LYS 85 H -0.00 0.12 0.07 -0.55 8.42 8.06 1j47A1 LYS 85 HA 0.00 0.25 0.69 -0.75 4.32 4.50 1j47A1 LYS 85 HB2 -0.00 -0.01 0.06 -0.04 1.87 1.88 1j47A1 LYS 85 HB3 -0.00 0.00 0.05 -0.04 1.79 1.80 1j47A1 LYS 85 HG2 0.00 -0.01 -0.10 -0.04 1.46 1.32 1j47A1 LYS 85 HG3 -0.00 0.10 -0.76 -0.04 1.46 0.76 1j47A1 LYS 85 HD2 -0.00 0.02 -0.06 -0.04 1.69 1.61 1j47A1 LYS 85 HD3 -0.00 -0.00 -0.03 -0.04 1.68 1.60 1j47A1 LYS 85 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.94 1j47A1 LYS 85 HE3 -0.00 -0.02 0.00 -0.04 2.99 2.93