============================================================================= 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 12 1.000 -2.692 0.066 -12.179 -99.200 -91.000 TRP 22 1.040 -8.936 -2.564 -13.579 -99.200 -91.000 TRP6 22 1.020 -6.809 -1.494 -13.324 -99.200 -91.000 TYR 41 0.840 -10.755 5.163 -9.468 -99.200 -91.000 TRP 49 1.040 -8.394 -5.025 -6.861 -99.200 -91.000 TRP6 49 1.020 -8.250 -4.314 -9.145 -99.200 -91.000 TYR 50 0.840 -2.374 -4.086 -12.668 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j9iA13 MET 1 HA 0.02 0.00 0.20 -0.75 4.52 3.99 1j9iA13 MET 1 HB2 0.01 0.08 0.02 -0.04 2.15 2.22 1j9iA13 MET 1 HB3 0.02 -0.05 0.01 -0.04 2.03 1.97 1j9iA13 MET 1 HG2 0.02 -0.04 -0.16 -0.04 2.63 2.41 1j9iA13 MET 1 HG3 0.03 -0.01 -0.39 -0.04 2.56 2.15 1j9iA13 MET 1 HE3 -0.01 0.01 -0.04 -0.04 2.10 2.02 1j9iA13 GLU 2 H 0.02 0.17 0.04 -0.55 8.60 8.29 1j9iA13 GLU 2 HA 0.05 0.31 1.00 -0.75 4.29 4.91 1j9iA13 GLU 2 HB2 0.02 0.04 -0.01 -0.04 2.09 2.09 1j9iA13 GLU 2 HB3 0.02 -0.00 0.19 -0.04 1.99 2.15 1j9iA13 GLU 2 HG2 0.03 -0.03 0.01 -0.04 2.34 2.31 1j9iA13 GLU 2 HG3 0.01 -0.06 -0.07 -0.04 2.34 2.18 1j9iA13 VAL 3 H 0.10 0.29 0.17 -0.55 8.24 8.26 1j9iA13 VAL 3 HA 0.06 0.14 0.69 -0.75 4.13 4.26 1j9iA13 VAL 3 HB 0.05 -0.12 -0.08 -0.04 2.12 1.92 1j9iA13 VAL 3 HG13 0.04 0.00 -0.14 -0.04 0.97 0.83 1j9iA13 VAL 3 HG23 0.12 0.04 -0.16 -0.04 0.95 0.91 1j9iA13 ASN 4 H 0.06 0.08 0.19 -0.55 8.53 8.31 1j9iA13 ASN 4 HA 0.23 0.25 0.70 -0.75 4.76 5.19 1j9iA13 ASN 4 HB2 0.04 -0.19 0.10 -0.04 2.88 2.79 1j9iA13 ASN 4 HB3 0.08 0.13 0.14 -0.04 2.79 3.10 1j9iA13 ASN 4 HD21 0.03 0.08 0.01 -0.04 7.03 7.11 1j9iA13 ASN 4 HD22 0.05 0.07 -0.04 -0.04 7.74 7.78 1j9iA13 LYS 5 H 0.35 0.36 0.10 -0.55 8.42 8.67 1j9iA13 LYS 5 HA -0.76 0.08 0.24 -0.75 4.32 3.12 1j9iA13 LYS 5 HB2 -0.05 0.01 -0.07 -0.04 1.87 1.72 1j9iA13 LYS 5 HB3 0.17 0.09 0.03 -0.04 1.79 2.05 1j9iA13 LYS 5 HG2 0.07 0.10 -0.03 -0.04 1.46 1.56 1j9iA13 LYS 5 HG3 0.20 0.13 0.05 -0.04 1.46 1.80 1j9iA13 LYS 5 HD2 0.06 -0.32 -0.04 -0.04 1.69 1.34 1j9iA13 LYS 5 HD3 -0.00 0.06 -0.06 -0.04 1.68 1.64 1j9iA13 LYS 5 HE2 0.01 0.02 -0.00 -0.04 2.99 2.98 1j9iA13 LYS 5 HE3 0.03 0.13 0.01 -0.04 2.99 3.12 1j9iA13 LYS 6 H -0.02 0.00 -0.60 -0.55 8.42 7.25 1j9iA13 LYS 6 HA -0.10 0.09 0.53 -0.75 4.32 4.09 1j9iA13 LYS 6 HB2 -0.02 -0.13 0.14 -0.04 1.87 1.82 1j9iA13 LYS 6 HB3 -0.04 0.09 0.01 -0.04 1.79 1.81 1j9iA13 LYS 6 HG2 -0.04 -0.07 -0.09 -0.04 1.46 1.22 1j9iA13 LYS 6 HG3 -0.02 0.06 0.01 -0.04 1.46 1.47 1j9iA13 LYS 6 HD2 -0.05 -0.04 -0.00 -0.04 1.69 1.56 1j9iA13 LYS 6 HD3 -0.04 0.04 -0.03 -0.04 1.68 1.61 1j9iA13 LYS 6 HE2 -0.02 0.05 -0.01 -0.04 2.99 2.96 1j9iA13 LYS 6 HE3 -0.02 0.00 -0.00 -0.04 2.99 2.93 1j9iA13 GLN 7 H -0.02 0.05 0.05 -0.55 8.47 8.01 1j9iA13 GLN 7 HA -0.01 0.09 0.33 -0.75 4.36 4.01 1j9iA13 GLN 7 HB2 0.02 -0.17 0.20 -0.04 2.15 2.16 1j9iA13 GLN 7 HB3 0.01 0.10 0.08 -0.04 2.02 2.16 1j9iA13 GLN 7 HG2 0.01 -0.07 0.17 -0.04 2.40 2.47 1j9iA13 GLN 7 HG3 0.01 0.08 0.12 -0.04 2.39 2.56 1j9iA13 GLN 7 HE21 0.00 0.02 0.04 -0.04 6.97 6.99 1j9iA13 GLN 7 HE22 -0.00 0.06 0.01 -0.04 7.69 7.72 1j9iA13 LEU 8 H -0.08 0.69 -0.64 -0.55 8.37 7.80 1j9iA13 LEU 8 HA 0.10 -0.00 0.24 -0.75 4.35 3.93 1j9iA13 LEU 8 HB2 -0.24 -0.03 -0.25 -0.04 1.64 1.08 1j9iA13 LEU 8 HB3 -0.45 0.13 -0.15 -0.04 1.64 1.13 1j9iA13 LEU 8 HG -0.44 0.00 -0.34 -0.04 1.64 0.83 1j9iA13 LEU 8 HD13 0.36 -0.01 -0.13 -0.04 0.93 1.11 1j9iA13 LEU 8 HD23 -0.76 -0.01 -0.17 -0.04 0.89 -0.08 1j9iA13 ALA 9 H -0.21 0.40 -0.17 -0.55 8.40 7.87 1j9iA13 ALA 9 HA -0.27 -0.03 0.18 -0.75 4.34 3.47 1j9iA13 ALA 9 HB3 -0.22 0.01 -0.24 -0.04 1.41 0.91 1j9iA13 ASP 10 H -0.04 0.47 -0.49 -0.55 8.40 7.79 1j9iA13 ASP 10 HA -0.00 0.06 0.32 -0.75 4.63 4.25 1j9iA13 ASP 10 HB2 -0.02 -0.06 -0.01 -0.04 2.71 2.58 1j9iA13 ASP 10 HB3 -0.01 0.05 0.01 -0.04 2.70 2.70 1j9iA13 ILE 11 H 0.04 0.69 -0.08 -0.55 8.25 8.35 1j9iA13 ILE 11 HA -0.09 -0.01 0.36 -0.75 4.18 3.69 1j9iA13 ILE 11 HB 0.09 0.11 0.20 -0.04 1.89 2.25 1j9iA13 ILE 11 HG12 0.00 0.14 0.12 -0.04 1.49 1.72 1j9iA13 ILE 11 HG13 0.08 -0.16 -0.03 -0.04 1.21 1.06 1j9iA13 ILE 11 HG23 -0.45 -0.02 -0.06 -0.04 0.93 0.36 1j9iA13 ILE 11 HD13 -0.03 -0.03 -0.03 -0.04 0.88 0.74 1j9iA13 PHE 12 H 0.42 0.33 -0.19 -0.55 8.34 8.34 1j9iA13 PHE 12 HA -0.03 0.09 0.44 -0.75 4.62 4.36 1j9iA13 PHE 12 HB2 0.11 -0.07 0.00 -0.04 3.15 3.16 1j9iA13 PHE 12 HB3 0.17 0.00 0.08 -0.04 3.06 3.27 1j9iA13 PHE 12 HD2 -0.75 0.22 0.02 -0.04 7.28 6.73 1j9iA13 PHE 12 HE2 -0.49 -0.07 -0.07 -0.04 7.38 6.71 1j9iA13 PHE 12 HZ 0.05 -0.06 -0.48 -0.04 7.32 6.79 1j9iA13 GLY 13 H 0.07 0.30 -1.05 -0.55 8.43 7.20 1j9iA13 GLY 13 HA2 0.03 -0.04 0.35 -0.51 4.01 3.85 1j9iA13 GLY 13 HA3 0.06 -0.03 0.36 -0.51 4.01 3.89 1j9iA13 ALA 14 H 0.13 0.16 -0.64 -0.55 8.40 7.50 1j9iA13 ALA 14 HA 0.09 0.13 0.41 -0.75 4.34 4.22 1j9iA13 ALA 14 HB3 -0.00 -0.04 0.03 -0.04 1.41 1.36 1j9iA13 SER 15 H -0.16 0.14 0.10 -0.55 8.46 7.99 1j9iA13 SER 15 HA -0.09 0.25 0.81 -0.75 4.49 4.70 1j9iA13 SER 15 HB2 -0.07 -0.04 0.09 -0.04 3.95 3.88 1j9iA13 SER 15 HB3 -0.07 -0.06 0.04 -0.04 3.93 3.79 1j9iA13 ILE 16 H -0.13 0.29 0.10 -0.55 8.25 7.97 1j9iA13 ILE 16 HA -0.28 0.12 0.40 -0.75 4.18 3.67 1j9iA13 ILE 16 HB -0.10 0.04 0.01 -0.04 1.89 1.79 1j9iA13 ILE 16 HG12 -0.09 -0.01 0.13 -0.04 1.49 1.49 1j9iA13 ILE 16 HG13 -0.08 0.05 0.02 -0.04 1.21 1.16 1j9iA13 ILE 16 HG23 -0.14 0.07 -0.09 -0.04 0.93 0.74 1j9iA13 ILE 16 HD13 -0.12 0.03 0.08 -0.04 0.88 0.83 1j9iA13 ARG 17 H -0.12 0.12 -0.34 -0.55 8.46 7.57 1j9iA13 ARG 17 HA -0.09 0.09 0.33 -0.75 4.34 3.92 1j9iA13 ARG 17 HB2 -0.04 0.08 0.05 -0.04 1.90 1.95 1j9iA13 ARG 17 HB3 -0.06 -0.04 0.06 -0.04 1.80 1.72 1j9iA13 ARG 17 HG2 -0.04 0.04 -0.43 -0.04 1.67 1.20 1j9iA13 ARG 17 HG3 -0.03 0.07 -0.07 -0.04 1.67 1.60 1j9iA13 ARG 17 HD2 -0.10 -0.30 -0.13 -0.04 3.22 2.65 1j9iA13 ARG 17 HD3 -0.07 0.05 -0.08 -0.04 3.22 3.08 1j9iA13 THR 18 H -0.21 0.42 -0.35 -0.55 8.28 7.59 1j9iA13 THR 18 HA -0.09 0.10 0.47 -0.75 4.39 4.12 1j9iA13 THR 18 HB -0.43 0.04 0.20 -0.04 4.32 4.09 1j9iA13 THR 18 HG23 0.14 0.00 -0.01 -0.04 1.22 1.31 1j9iA13 ILE 19 H -0.57 0.38 -0.11 -0.55 8.25 7.40 1j9iA13 ILE 19 HA -1.17 0.01 0.38 -0.75 4.18 2.64 1j9iA13 ILE 19 HB -0.39 0.22 0.22 -0.04 1.89 1.89 1j9iA13 ILE 19 HG12 -0.58 0.08 -0.11 -0.04 1.49 0.84 1j9iA13 ILE 19 HG13 -0.50 0.02 0.03 -0.04 1.21 0.73 1j9iA13 ILE 19 HG23 -0.59 -0.04 -0.01 -0.04 0.93 0.26 1j9iA13 ILE 19 HD13 -1.40 -0.00 -0.22 -0.04 0.88 -0.78 1j9iA13 GLN 20 H -0.22 0.47 -0.40 -0.55 8.47 7.78 1j9iA13 GLN 20 HA -0.01 0.00 0.39 -0.75 4.36 3.99 1j9iA13 GLN 20 HB2 -0.06 0.29 0.16 -0.04 2.15 2.50 1j9iA13 GLN 20 HB3 -0.01 -0.01 0.04 -0.04 2.02 2.00 1j9iA13 GLN 20 HG2 -0.08 -0.06 -0.08 -0.04 2.40 2.14 1j9iA13 GLN 20 HG3 -0.08 -0.09 -0.14 -0.04 2.39 2.03 1j9iA13 GLN 20 HE21 -0.02 0.02 -0.01 -0.04 6.97 6.92 1j9iA13 GLN 20 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.64 1j9iA13 ASN 21 H -0.06 0.25 -0.58 -0.55 8.53 7.60 1j9iA13 ASN 21 HA 0.13 0.09 0.51 -0.75 4.76 4.74 1j9iA13 ASN 21 HB2 0.15 0.14 0.28 -0.04 2.88 3.41 1j9iA13 ASN 21 HB3 0.29 -0.04 0.00 -0.04 2.79 3.00 1j9iA13 ASN 21 HD21 0.09 -0.07 -0.03 -0.04 7.03 6.97 1j9iA13 ASN 21 HD22 0.05 -0.01 -0.07 -0.04 7.74 7.67 1j9iA13 TRP 22 H 0.27 0.41 -0.11 -0.55 7.97 8.00 1j9iA13 TRP 22 HA 0.45 0.09 0.37 -0.75 4.62 4.77 1j9iA13 TRP 22 HB2 -0.09 0.11 0.20 -0.04 3.23 3.42 1j9iA13 TRP 22 HB3 -0.40 -0.03 -0.02 -0.04 3.23 2.74 1j9iA13 TRP 22 HD1 0.20 -0.12 -0.13 -0.04 7.22 7.13 1j9iA13 TRP 22 HE1 0.10 -0.07 -0.02 -0.04 10.20 10.17 1j9iA13 TRP 22 HE3 -0.31 -0.02 -0.09 -0.04 7.59 7.13 1j9iA13 TRP 22 HZ2 0.13 0.00 -0.03 -0.04 7.44 7.51 1j9iA13 TRP 22 HZ3 -1.57 -0.00 -0.13 -0.04 7.13 5.39 1j9iA13 TRP 22 HH2 -1.49 0.02 -0.05 -0.04 7.19 5.62 1j9iA13 GLN 23 H 0.19 0.60 -0.13 -0.55 8.47 8.59 1j9iA13 GLN 23 HA 0.07 -0.03 0.31 -0.75 4.36 3.96 1j9iA13 GLN 23 HB2 0.11 0.14 0.14 -0.04 2.15 2.49 1j9iA13 GLN 23 HB3 0.08 0.11 -0.05 -0.04 2.02 2.12 1j9iA13 GLN 23 HG2 0.13 -0.07 0.00 -0.04 2.40 2.43 1j9iA13 GLN 23 HG3 0.09 -0.03 -0.03 -0.04 2.39 2.38 1j9iA13 GLN 23 HE21 0.04 0.03 -0.08 -0.04 6.97 6.91 1j9iA13 GLN 23 HE22 0.02 -0.01 -0.05 -0.04 7.69 7.61 1j9iA13 GLU 24 H 0.16 0.23 -0.83 -0.55 8.60 7.61 1j9iA13 GLU 24 HA 0.08 0.08 0.68 -0.75 4.29 4.39 1j9iA13 GLU 24 HB2 0.11 0.13 0.08 -0.04 2.09 2.37 1j9iA13 GLU 24 HB3 0.08 -0.05 0.16 -0.04 1.99 2.13 1j9iA13 GLU 24 HG2 0.07 0.03 -0.06 -0.04 2.34 2.34 1j9iA13 GLU 24 HG3 0.06 -0.03 0.02 -0.04 2.34 2.35 1j9iA13 GLN 25 H 0.25 0.80 -0.33 -0.55 8.47 8.64 1j9iA13 GLN 25 HA 0.17 0.16 0.86 -0.75 4.36 4.80 1j9iA13 GLN 25 HB2 0.52 -0.02 0.21 -0.04 2.15 2.81 1j9iA13 GLN 25 HB3 0.28 -0.06 0.18 -0.04 2.02 2.37 1j9iA13 GLN 25 HG2 0.12 0.01 -0.02 -0.04 2.40 2.47 1j9iA13 GLN 25 HG3 0.21 0.25 -0.16 -0.04 2.39 2.66 1j9iA13 GLN 25 HE21 0.18 -0.10 -0.08 -0.04 6.97 6.92 1j9iA13 GLN 25 HE22 0.42 0.01 -0.44 -0.04 7.69 7.64 1j9iA13 GLY 26 H 0.17 0.19 -0.28 -0.55 8.43 7.96 1j9iA13 GLY 26 HA2 0.13 -0.01 0.24 -0.51 4.01 3.87 1j9iA13 GLY 26 HA3 0.35 0.09 0.50 -0.51 4.01 4.45 1j9iA13 MET 27 H 0.06 0.19 -0.24 -0.55 8.47 7.93 1j9iA13 MET 27 HA -1.73 0.05 0.16 -0.75 4.52 2.24 1j9iA13 MET 27 HB2 -0.25 -0.17 -0.66 -0.04 2.15 1.02 1j9iA13 MET 27 HB3 -0.05 0.11 -0.16 -0.04 2.03 1.89 1j9iA13 MET 27 HG2 0.08 -0.04 -0.13 -0.04 2.63 2.51 1j9iA13 MET 27 HG3 -0.11 -0.10 -0.26 -0.04 2.56 2.05 1j9iA13 MET 27 HE3 0.17 -0.01 -0.15 -0.04 2.10 2.07 1j9iA13 PRO 28 HA -0.15 0.18 0.53 -0.51 4.44 4.50 1j9iA13 PRO 28 HB2 -0.06 -0.13 0.14 -0.04 2.28 2.20 1j9iA13 PRO 28 HB3 -0.07 0.07 0.08 -0.04 2.02 2.06 1j9iA13 PRO 28 HG2 -0.13 -0.22 -0.81 -0.04 2.03 0.82 1j9iA13 PRO 28 HG3 -0.10 0.14 0.04 -0.04 2.03 2.07 1j9iA13 PRO 28 HD2 -0.85 -0.04 -0.05 -0.04 3.68 2.70 1j9iA13 PRO 28 HD3 -2.48 0.21 0.08 -0.04 3.65 1.42 1j9iA13 VAL 29 H -0.14 0.37 -0.50 -0.55 8.24 7.42 1j9iA13 VAL 29 HA -0.10 -0.13 0.39 -0.75 4.13 3.53 1j9iA13 VAL 29 HB -0.32 -0.15 0.18 -0.04 2.12 1.80 1j9iA13 VAL 29 HG13 -0.83 0.01 -0.11 -0.04 0.97 0.01 1j9iA13 VAL 29 HG23 -0.12 0.03 -0.02 -0.04 0.95 0.80 1j9iA13 LEU 30 H -0.30 0.98 0.30 -0.55 8.37 8.81 1j9iA13 LEU 30 HA -0.06 0.21 0.69 -0.75 4.35 4.42 1j9iA13 LEU 30 HB2 -0.12 -0.13 -0.49 -0.04 1.64 0.86 1j9iA13 LEU 30 HB3 -0.08 -0.03 -0.16 -0.04 1.64 1.32 1j9iA13 LEU 30 HG -0.03 0.08 -0.01 -0.04 1.64 1.64 1j9iA13 LEU 30 HD13 -0.00 -0.02 -0.45 -0.04 0.93 0.41 1j9iA13 LEU 30 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.74 1j9iA13 ARG 31 H -0.21 0.09 0.21 -0.55 8.46 8.01 1j9iA13 ARG 31 HA -0.07 0.31 0.82 -0.75 4.34 4.65 1j9iA13 ARG 31 HB2 -0.13 -0.22 0.13 -0.04 1.90 1.64 1j9iA13 ARG 31 HB3 -0.07 -0.00 0.15 -0.04 1.80 1.83 1j9iA13 ARG 31 HG2 -0.07 0.34 -0.64 -0.04 1.67 1.26 1j9iA13 ARG 31 HG3 -0.10 -0.12 -0.11 -0.04 1.67 1.30 1j9iA13 ARG 31 HD2 -0.04 0.06 -0.02 -0.04 3.22 3.17 1j9iA13 ARG 31 HD3 -0.04 0.07 -0.06 -0.04 3.22 3.15 1j9iA13 GLY 32 H -0.06 0.17 0.16 -0.55 8.43 8.15 1j9iA13 GLY 32 HA2 -0.07 0.33 0.71 -0.51 4.01 4.47 1j9iA13 GLY 32 HA3 -0.04 0.07 0.35 -0.51 4.01 3.87 1j9iA13 GLY 33 H -0.08 0.04 -0.19 -0.55 8.43 7.65 1j9iA13 GLY 33 HA2 -0.05 -0.13 0.33 -0.51 4.01 3.65 1j9iA13 GLY 33 HA3 -0.05 0.21 0.34 -0.51 4.01 4.01 1j9iA13 GLY 34 H -0.03 -0.05 -0.75 -0.55 8.43 7.05 1j9iA13 GLY 34 HA2 -0.02 0.06 0.29 -0.51 4.01 3.84 1j9iA13 GLY 34 HA3 -0.02 0.05 0.32 -0.51 4.01 3.86 1j9iA13 LYS 35 H -0.01 0.14 -0.12 -0.55 8.42 7.88 1j9iA13 LYS 35 HA -0.00 0.02 0.35 -0.75 4.32 3.93 1j9iA13 LYS 35 HB2 -0.01 -0.08 -0.62 -0.04 1.87 1.12 1j9iA13 LYS 35 HB3 -0.00 0.08 0.26 -0.04 1.79 2.08 1j9iA13 LYS 35 HG2 -0.00 0.02 -0.01 -0.04 1.46 1.43 1j9iA13 LYS 35 HG3 -0.00 -0.03 0.04 -0.04 1.46 1.43 1j9iA13 LYS 35 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.59 1j9iA13 LYS 35 HD3 -0.00 0.01 -0.06 -0.04 1.68 1.58 1j9iA13 LYS 35 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 1j9iA13 LYS 35 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1j9iA13 GLY 36 H -0.01 0.73 -0.51 -0.55 8.43 8.09 1j9iA13 GLY 36 HA2 -0.00 -0.11 0.22 -0.51 4.01 3.60 1j9iA13 GLY 36 HA3 0.00 0.11 0.56 -0.51 4.01 4.17 1j9iA13 ASN 37 H -0.01 0.66 0.33 -0.55 8.53 8.96 1j9iA13 ASN 37 HA -0.00 0.20 0.79 -0.75 4.76 4.99 1j9iA13 ASN 37 HB2 -0.01 0.21 0.16 -0.04 2.88 3.20 1j9iA13 ASN 37 HB3 -0.02 -0.32 0.16 -0.04 2.79 2.58 1j9iA13 ASN 37 HD21 -0.01 0.04 0.02 -0.04 7.03 7.04 1j9iA13 ASN 37 HD22 -0.01 -0.00 0.00 -0.04 7.74 7.69 1j9iA13 GLU 38 H -0.02 -0.01 0.12 -0.55 8.60 8.14 1j9iA13 GLU 38 HA 0.01 0.20 0.60 -0.75 4.29 4.35 1j9iA13 GLU 38 HB2 -0.00 -0.02 0.14 -0.04 2.09 2.16 1j9iA13 GLU 38 HB3 -0.00 0.15 -0.14 -0.04 1.99 1.97 1j9iA13 GLU 38 HG2 -0.02 -0.11 -0.09 -0.04 2.34 2.09 1j9iA13 GLU 38 HG3 -0.02 -0.05 -0.13 -0.04 2.34 2.10 1j9iA13 VAL 39 H -0.04 0.06 0.03 -0.55 8.24 7.74 1j9iA13 VAL 39 HA -0.16 -0.21 0.32 -0.75 4.13 3.33 1j9iA13 VAL 39 HB -0.09 -0.02 -0.02 -0.04 2.12 1.95 1j9iA13 VAL 39 HG13 -0.42 0.03 -0.19 -0.04 0.97 0.35 1j9iA13 VAL 39 HG23 -0.20 -0.07 -0.46 -0.04 0.95 0.18 1j9iA13 LEU 40 H -0.21 -0.06 0.22 -0.55 8.37 7.77 1j9iA13 LEU 40 HA -0.07 0.15 0.68 -0.75 4.35 4.36 1j9iA13 LEU 40 HB2 -0.10 -0.09 0.11 -0.04 1.64 1.52 1j9iA13 LEU 40 HB3 -0.06 0.05 -0.04 -0.04 1.64 1.55 1j9iA13 LEU 40 HG -0.02 0.02 -0.02 -0.04 1.64 1.58 1j9iA13 LEU 40 HD13 0.05 -0.01 -0.20 -0.04 0.93 0.73 1j9iA13 LEU 40 HD23 -0.03 -0.05 -0.04 -0.04 0.89 0.73 1j9iA13 TYR 41 H 0.15 0.68 0.23 -0.55 8.29 8.80 1j9iA13 TYR 41 HA -0.02 0.04 0.92 -0.75 4.56 4.75 1j9iA13 TYR 41 HB2 0.03 0.01 -0.07 -0.04 3.06 2.99 1j9iA13 TYR 41 HB3 0.03 0.05 -0.19 -0.04 2.98 2.82 1j9iA13 TYR 41 HD2 -0.03 0.05 -0.20 -0.04 7.15 6.93 1j9iA13 TYR 41 HE2 -0.04 -0.09 -0.04 -0.04 6.85 6.64 1j9iA13 ASP 42 H 0.06 0.44 -0.03 -0.55 8.40 8.32 1j9iA13 ASP 42 HA 0.06 0.29 0.77 -0.75 4.63 5.00 1j9iA13 ASP 42 HB2 0.02 0.26 0.13 -0.04 2.71 3.08 1j9iA13 ASP 42 HB3 0.05 -0.31 0.36 -0.04 2.70 2.76 1j9iA13 SER 43 H 0.10 0.47 0.34 -0.55 8.46 8.82 1j9iA13 SER 43 HA 0.19 -0.02 0.23 -0.75 4.49 4.13 1j9iA13 SER 43 HB2 0.06 -0.12 0.02 -0.04 3.95 3.88 1j9iA13 SER 43 HB3 0.04 0.15 0.07 -0.04 3.93 4.15 1j9iA13 ALA 44 H 0.07 0.14 -0.68 -0.55 8.40 7.38 1j9iA13 ALA 44 HA 0.06 0.10 0.69 -0.75 4.34 4.45 1j9iA13 ALA 44 HB3 0.04 0.03 0.08 -0.04 1.41 1.52 1j9iA13 ALA 45 H 0.08 0.14 0.14 -0.55 8.40 8.22 1j9iA13 ALA 45 HA 0.10 0.04 0.50 -0.75 4.34 4.22 1j9iA13 ALA 45 HB3 0.04 0.04 0.19 -0.04 1.41 1.64 1j9iA13 VAL 46 H 0.15 0.80 -0.34 -0.55 8.24 8.29 1j9iA13 VAL 46 HA -0.00 0.07 0.30 -0.75 4.13 3.75 1j9iA13 VAL 46 HB 0.38 0.14 -0.18 -0.04 2.12 2.42 1j9iA13 VAL 46 HG13 0.35 -0.02 -0.12 -0.04 0.97 1.15 1j9iA13 VAL 46 HG23 0.18 -0.03 -0.46 -0.04 0.95 0.60 1j9iA13 ILE 47 H 0.26 0.33 -0.51 -0.55 8.25 7.79 1j9iA13 ILE 47 HA 0.54 0.10 0.74 -0.75 4.18 4.82 1j9iA13 ILE 47 HB 0.16 -0.01 0.01 -0.04 1.89 2.01 1j9iA13 ILE 47 HG12 0.16 0.31 0.34 -0.04 1.49 2.26 1j9iA13 ILE 47 HG13 0.12 0.12 0.35 -0.04 1.21 1.75 1j9iA13 ILE 47 HG23 -0.02 0.00 -0.03 -0.04 0.93 0.85 1j9iA13 ILE 47 HD13 -0.02 -0.01 0.05 -0.04 0.88 0.85 1j9iA13 LYS 48 H 0.18 0.48 0.15 -0.55 8.42 8.68 1j9iA13 LYS 48 HA 0.11 0.02 0.35 -0.75 4.32 4.04 1j9iA13 LYS 48 HB2 0.09 -0.01 0.14 -0.04 1.87 2.05 1j9iA13 LYS 48 HB3 0.14 0.10 0.19 -0.04 1.79 2.18 1j9iA13 LYS 48 HG2 0.14 0.08 -0.33 -0.04 1.46 1.31 1j9iA13 LYS 48 HG3 0.08 -0.02 0.01 -0.04 1.46 1.48 1j9iA13 LYS 48 HD2 0.07 0.01 -0.02 -0.04 1.69 1.71 1j9iA13 LYS 48 HD3 0.06 -0.02 0.01 -0.04 1.68 1.69 1j9iA13 LYS 48 HE2 0.09 0.01 0.02 -0.04 2.99 3.07 1j9iA13 LYS 48 HE3 0.11 0.06 0.03 -0.04 2.99 3.14 1j9iA13 TRP 49 H 0.39 0.12 -0.98 -0.55 7.97 6.95 1j9iA13 TRP 49 HA -0.03 0.11 0.54 -0.75 4.62 4.48 1j9iA13 TRP 49 HB2 0.00 -0.01 0.03 -0.04 3.23 3.21 1j9iA13 TRP 49 HB3 0.01 0.18 0.04 -0.04 3.23 3.43 1j9iA13 TRP 49 HD1 -0.02 -0.02 -0.02 -0.04 7.22 7.11 1j9iA13 TRP 49 HE1 -0.04 0.21 -0.29 -0.04 10.20 10.04 1j9iA13 TRP 49 HE3 -0.22 0.34 -0.16 -0.04 7.59 7.51 1j9iA13 TRP 49 HZ2 -0.11 0.08 -0.11 -0.04 7.44 7.26 1j9iA13 TRP 49 HZ3 -1.92 -0.05 -0.01 -0.04 7.13 5.11 1j9iA13 TRP 49 HH2 -1.26 -0.08 -0.02 -0.04 7.19 5.79 1j9iA13 TYR 50 H 0.48 0.17 -0.16 -0.55 8.29 8.23 1j9iA13 TYR 50 HA -1.09 0.03 0.69 -0.75 4.56 3.43 1j9iA13 TYR 50 HB2 -0.39 -0.02 0.16 -0.04 3.06 2.77 1j9iA13 TYR 50 HB3 0.24 0.12 0.50 -0.04 2.98 3.80 1j9iA13 TYR 50 HD2 -0.68 -0.00 -0.11 -0.04 7.15 6.32 1j9iA13 TYR 50 HE2 0.25 -0.01 -0.07 -0.04 6.85 6.97 1j9iA13 ALA 51 H 0.23 1.09 0.10 -0.55 8.40 9.27 1j9iA13 ALA 51 HA -0.11 0.05 0.44 -0.75 4.34 3.97 1j9iA13 ALA 51 HB3 0.13 0.02 -0.02 -0.04 1.41 1.50 1j9iA13 GLU 52 H -0.16 0.21 -0.57 -0.55 8.60 7.53 1j9iA13 GLU 52 HA -0.13 0.11 0.57 -0.75 4.29 4.09 1j9iA13 GLU 52 HB2 -0.08 -0.06 0.11 -0.04 2.09 2.03 1j9iA13 GLU 52 HB3 -0.12 0.34 0.19 -0.04 1.99 2.36 1j9iA13 GLU 52 HG2 -0.28 0.04 -0.19 -0.04 2.34 1.87 1j9iA13 GLU 52 HG3 -0.14 -0.06 0.15 -0.04 2.34 2.26 1j9iA13 ARG 53 H -0.45 0.09 -0.67 -0.55 8.46 6.87 1j9iA13 ARG 53 HA -0.30 0.05 0.41 -0.75 4.34 3.75 1j9iA13 ARG 53 HB2 -0.42 -0.07 0.04 -0.04 1.90 1.41 1j9iA13 ARG 53 HB3 -0.35 0.28 0.01 -0.04 1.80 1.70 1j9iA13 ARG 53 HG2 -0.78 0.03 -0.19 -0.04 1.67 0.69 1j9iA13 ARG 53 HG3 -0.94 -0.23 0.04 -0.04 1.67 0.50 1j9iA13 ARG 53 HD2 -2.27 0.08 -0.03 -0.04 3.22 0.95 1j9iA13 ARG 53 HD3 -1.11 -0.15 -0.19 -0.04 3.22 1.73 1j9iA13 ASP 54 H -0.82 0.26 0.20 -0.55 8.40 7.49 1j9iA13 ASP 54 HA -0.57 0.03 0.61 -0.75 4.63 3.94 1j9iA13 ASP 54 HB2 -1.45 0.08 0.25 -0.04 2.71 1.55 1j9iA13 ASP 54 HB3 -1.48 0.11 0.28 -0.04 2.70 1.57 1j9iA13 ALA 55 H -0.46 0.12 -0.68 -0.55 8.40 6.83 1j9iA13 ALA 55 HA -0.33 0.08 0.41 -0.75 4.34 3.74 1j9iA13 ALA 55 HB3 -0.19 0.04 0.03 -0.04 1.41 1.25 1j9iA13 GLU 56 H -0.23 0.19 -0.56 -0.55 8.60 7.45 1j9iA13 GLU 56 HA -0.06 0.17 0.64 -0.75 4.29 4.29 1j9iA13 GLU 56 HB2 -0.13 0.14 0.12 -0.04 2.09 2.18 1j9iA13 GLU 56 HB3 -0.06 -0.05 0.00 -0.04 1.99 1.84 1j9iA13 GLU 56 HG2 -0.10 -0.02 -0.17 -0.04 2.34 2.00 1j9iA13 GLU 56 HG3 -0.10 0.08 0.00 -0.04 2.34 2.28 1j9iA13 ILE 57 H -0.10 0.23 -0.10 -0.55 8.25 7.74 1j9iA13 ILE 57 HA 0.10 0.01 0.38 -0.75 4.18 3.91 1j9iA13 ILE 57 HB 0.07 0.44 0.23 -0.04 1.89 2.59 1j9iA13 ILE 57 HG12 0.62 0.03 0.09 -0.04 1.49 2.19 1j9iA13 ILE 57 HG13 0.52 -0.05 0.06 -0.04 1.21 1.70 1j9iA13 ILE 57 HG23 0.34 -0.02 -0.19 -0.04 0.93 1.01 1j9iA13 ILE 57 HD13 0.00 -0.01 0.10 -0.04 0.88 0.92 1j9iA13 GLU 58 H 0.07 0.23 -0.41 -0.55 8.60 7.94 1j9iA13 GLU 58 HA 0.10 0.02 0.30 -0.75 4.29 3.96 1j9iA13 GLU 58 HB2 0.05 0.07 -0.02 -0.04 2.09 2.15 1j9iA13 GLU 58 HB3 0.04 0.02 -0.09 -0.04 1.99 1.93 1j9iA13 GLU 58 HG2 0.12 -0.02 0.06 -0.04 2.34 2.46 1j9iA13 GLU 58 HG3 0.11 0.03 0.02 -0.04 2.34 2.46 1j9iA13 ASN 59 H 0.03 0.84 -0.65 -0.55 8.53 8.20 1j9iA13 ASN 59 HA 0.02 0.20 1.04 -0.75 4.76 5.27 1j9iA13 ASN 59 HB2 0.01 -0.00 -0.03 -0.04 2.88 2.81 1j9iA13 ASN 59 HB3 0.00 0.10 0.11 -0.04 2.79 2.96 1j9iA13 ASN 59 HD21 0.00 0.01 -0.22 -0.04 7.03 6.78 1j9iA13 ASN 59 HD22 0.00 -0.00 -0.07 -0.04 7.74 7.63 1j9iA13 GLU 60 H 0.03 0.36 0.09 -0.55 8.60 8.53 1j9iA13 GLU 60 HA 0.02 -0.00 0.32 -0.75 4.29 3.87 1j9iA13 GLU 60 HB2 0.05 -0.05 0.07 -0.04 2.09 2.12 1j9iA13 GLU 60 HB3 0.07 0.02 -0.03 -0.04 1.99 2.02 1j9iA13 GLU 60 HG2 0.03 -0.01 0.03 -0.04 2.34 2.35 1j9iA13 GLU 60 HG3 0.03 0.01 -0.02 -0.04 2.34 2.32 1j9iA13 LYS 61 H 0.04 0.33 -0.71 -0.55 8.42 7.53 1j9iA13 LYS 61 HA 0.03 -0.01 0.31 -0.75 4.32 3.89 1j9iA13 LYS 61 HB2 0.02 -0.02 0.02 -0.04 1.87 1.85 1j9iA13 LYS 61 HB3 0.04 -0.05 0.01 -0.04 1.79 1.74 1j9iA13 LYS 61 HG2 0.04 0.13 -0.26 -0.04 1.46 1.32 1j9iA13 LYS 61 HG3 0.03 0.04 -0.13 -0.04 1.46 1.36 1j9iA13 LYS 61 HD2 0.03 0.10 0.05 -0.04 1.69 1.83 1j9iA13 LYS 61 HD3 0.02 -0.07 -0.07 -0.04 1.68 1.52 1j9iA13 LYS 61 HE2 0.03 -0.10 -0.03 -0.04 2.99 2.85 1j9iA13 LYS 61 HE3 0.04 0.07 0.02 -0.04 2.99 3.08 1j9iA13 LEU 62 H 0.02 1.03 -0.30 -0.55 8.37 8.57 1j9iA13 LEU 62 HA 0.01 0.13 0.80 -0.75 4.35 4.54 1j9iA13 LEU 62 HB2 0.01 0.19 0.20 -0.04 1.64 2.00 1j9iA13 LEU 62 HB3 0.01 -0.03 -0.02 -0.04 1.64 1.55 1j9iA13 LEU 62 HG 0.01 -0.01 0.03 -0.04 1.64 1.63 1j9iA13 LEU 62 HD13 0.01 -0.00 0.08 -0.04 0.93 0.97 1j9iA13 LEU 62 HD23 0.01 0.02 -0.17 -0.04 0.89 0.72 1j9iA13 ARG 63 H 0.01 0.26 0.01 -0.55 8.46 8.18 1j9iA13 ARG 63 HA 0.01 0.11 0.47 -0.75 4.34 4.17 1j9iA13 ARG 63 HB2 0.00 -0.01 0.03 -0.04 1.90 1.89 1j9iA13 ARG 63 HB3 0.01 0.02 0.05 -0.04 1.80 1.83 1j9iA13 ARG 63 HG2 0.00 0.01 0.13 -0.04 1.67 1.78 1j9iA13 ARG 63 HG3 0.00 -0.01 0.02 -0.04 1.67 1.64 1j9iA13 ARG 63 HD2 0.01 0.00 -0.08 -0.04 3.22 3.11 1j9iA13 ARG 63 HD3 0.01 -0.01 0.04 -0.04 3.22 3.21 1j9iA13 ARG 64 H 0.01 0.19 -0.79 -0.55 8.46 7.32 1j9iA13 ARG 64 HA 0.02 0.08 0.49 -0.75 4.34 4.18 1j9iA13 ARG 64 HB2 0.02 -0.01 0.03 -0.04 1.90 1.90 1j9iA13 ARG 64 HB3 0.02 0.14 -0.05 -0.04 1.80 1.86 1j9iA13 ARG 64 HG2 0.01 0.02 -0.25 -0.04 1.67 1.41 1j9iA13 ARG 64 HG3 0.01 -0.08 0.11 -0.04 1.67 1.67 1j9iA13 ARG 64 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.14 1j9iA13 ARG 64 HD3 0.02 0.00 -0.03 -0.04 3.22 3.17 1j9iA13 GLU 65 H 0.01 0.30 -0.50 -0.55 8.60 7.86 1j9iA13 GLU 65 HA 0.01 0.03 0.43 -0.75 4.29 4.00 1j9iA13 GLU 65 HB2 0.01 -0.04 0.16 -0.04 2.09 2.18 1j9iA13 GLU 65 HB3 0.01 0.07 0.12 -0.04 1.99 2.14 1j9iA13 GLU 65 HG2 0.01 0.16 0.10 -0.04 2.34 2.57 1j9iA13 GLU 65 HG3 0.01 -0.00 -0.15 -0.04 2.34 2.15 1j9iA13 VAL 66 H 0.01 0.61 -0.51 -0.55 8.24 7.79 1j9iA13 VAL 66 HA 0.00 0.15 0.58 -0.75 4.13 4.11 1j9iA13 VAL 66 HB 0.01 0.02 0.03 -0.04 2.12 2.14 1j9iA13 VAL 66 HG13 0.01 -0.01 0.01 -0.04 0.97 0.93 1j9iA13 VAL 66 HG23 0.01 0.05 -0.07 -0.04 0.95 0.90 1j9iA13 GLU 67 H 0.01 0.14 -0.06 -0.55 8.60 8.15 1j9iA13 GLU 67 HA 0.01 0.08 0.39 -0.75 4.29 4.01 1j9iA13 GLU 67 HB2 0.01 -0.00 0.09 -0.04 2.09 2.14 1j9iA13 GLU 67 HB3 0.00 -0.01 -0.04 -0.04 1.99 1.91 1j9iA13 GLU 67 HG2 0.01 0.02 0.03 -0.04 2.34 2.36 1j9iA13 GLU 67 HG3 0.01 0.03 0.05 -0.04 2.34 2.38 1j9iA13 GLU 68 H 0.00 0.10 -0.64 -0.55 8.60 7.51 1j9iA13 GLU 68 HA 0.00 0.05 0.08 -0.75 4.29 3.68 1j9iA13 GLU 68 HB2 0.00 0.12 -0.83 -0.04 2.09 1.34 1j9iA13 GLU 68 HB3 0.00 -0.00 0.15 -0.04 1.99 2.09 1j9iA13 GLU 68 HG2 0.00 -0.05 0.01 -0.04 2.34 2.26 1j9iA13 GLU 68 HG3 0.00 0.03 -0.05 -0.04 2.34 2.27