============================================================================= 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 -2.437 0.783 -11.699 -99.200 -91.000 TRP 22 1.040 -9.173 -2.961 -13.804 -99.200 -91.000 TRP6 22 1.020 -7.015 -1.988 -13.545 -99.200 -91.000 TYR 41 0.840 -10.618 4.570 -9.512 -99.200 -91.000 TRP 49 1.040 -8.534 -5.234 -7.038 -99.200 -91.000 TRP6 49 1.020 -8.438 -4.422 -9.293 -99.200 -91.000 TYR 50 0.840 -2.521 -3.841 -12.774 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j9iA1 MET 1 HA 0.02 -0.01 0.21 -0.75 4.52 3.98 1j9iA1 MET 1 HB2 0.03 0.08 0.03 -0.04 2.15 2.25 1j9iA1 MET 1 HB3 0.04 -0.08 0.04 -0.04 2.03 1.99 1j9iA1 MET 1 HG2 0.02 -0.00 -0.11 -0.04 2.63 2.50 1j9iA1 MET 1 HG3 0.01 -0.05 -0.36 -0.04 2.56 2.13 1j9iA1 MET 1 HE3 0.02 0.01 -0.03 -0.04 2.10 2.06 1j9iA1 GLU 2 H 0.00 0.20 0.04 -0.55 8.60 8.29 1j9iA1 GLU 2 HA 0.00 0.22 0.97 -0.75 4.29 4.73 1j9iA1 GLU 2 HB2 -0.01 0.05 -0.02 -0.04 2.09 2.06 1j9iA1 GLU 2 HB3 -0.01 0.03 0.16 -0.04 1.99 2.13 1j9iA1 GLU 2 HG2 -0.03 -0.00 0.03 -0.04 2.34 2.30 1j9iA1 GLU 2 HG3 -0.05 -0.14 -0.04 -0.04 2.34 2.06 1j9iA1 VAL 3 H 0.02 0.42 0.21 -0.55 8.24 8.34 1j9iA1 VAL 3 HA 0.00 0.16 0.79 -0.75 4.13 4.33 1j9iA1 VAL 3 HB -0.02 -0.10 -0.01 -0.04 2.12 1.94 1j9iA1 VAL 3 HG13 -0.01 0.04 -0.15 -0.04 0.97 0.81 1j9iA1 VAL 3 HG23 -0.05 0.06 -0.10 -0.04 0.95 0.82 1j9iA1 ASN 4 H 0.02 0.11 0.20 -0.55 8.53 8.30 1j9iA1 ASN 4 HA 0.08 0.23 0.66 -0.75 4.76 4.96 1j9iA1 ASN 4 HB2 0.02 -0.18 0.08 -0.04 2.88 2.76 1j9iA1 ASN 4 HB3 0.02 0.13 0.14 -0.04 2.79 3.03 1j9iA1 ASN 4 HD21 -0.02 0.10 0.00 -0.04 7.03 7.07 1j9iA1 ASN 4 HD22 -0.03 0.02 -0.06 -0.04 7.74 7.63 1j9iA1 LYS 5 H 0.30 0.37 0.16 -0.55 8.42 8.70 1j9iA1 LYS 5 HA -0.26 0.10 0.30 -0.75 4.32 3.70 1j9iA1 LYS 5 HB2 -0.03 -0.00 0.02 -0.04 1.87 1.81 1j9iA1 LYS 5 HB3 0.27 0.22 0.14 -0.04 1.79 2.37 1j9iA1 LYS 5 HG2 0.07 -0.38 0.13 -0.04 1.46 1.24 1j9iA1 LYS 5 HG3 0.01 0.04 0.02 -0.04 1.46 1.49 1j9iA1 LYS 5 HD2 0.07 0.09 0.09 -0.04 1.69 1.90 1j9iA1 LYS 5 HD3 0.11 0.20 0.17 -0.04 1.68 2.12 1j9iA1 LYS 5 HE2 0.01 0.04 0.07 -0.04 2.99 3.07 1j9iA1 LYS 5 HE3 0.01 -0.12 0.05 -0.04 2.99 2.90 1j9iA1 LYS 6 H 0.00 0.08 -0.32 -0.55 8.42 7.63 1j9iA1 LYS 6 HA -0.07 0.08 0.41 -0.75 4.32 3.99 1j9iA1 LYS 6 HB2 -0.03 0.07 0.07 -0.04 1.87 1.94 1j9iA1 LYS 6 HB3 -0.02 -0.08 0.10 -0.04 1.79 1.76 1j9iA1 LYS 6 HG2 -0.02 -0.03 -0.09 -0.04 1.46 1.28 1j9iA1 LYS 6 HG3 -0.04 0.02 -0.26 -0.04 1.46 1.14 1j9iA1 LYS 6 HD2 -0.02 0.05 -0.04 -0.04 1.69 1.64 1j9iA1 LYS 6 HD3 -0.03 0.02 -0.01 -0.04 1.68 1.62 1j9iA1 LYS 6 HE2 -0.02 0.03 0.00 -0.04 2.99 2.97 1j9iA1 LYS 6 HE3 -0.02 -0.07 0.01 -0.04 2.99 2.87 1j9iA1 GLN 7 H -0.02 0.00 -0.09 -0.55 8.47 7.81 1j9iA1 GLN 7 HA -0.05 0.11 0.40 -0.75 4.36 4.07 1j9iA1 GLN 7 HB2 -0.02 -0.20 0.23 -0.04 2.15 2.13 1j9iA1 GLN 7 HB3 -0.03 0.09 0.08 -0.04 2.02 2.12 1j9iA1 GLN 7 HG2 -0.02 -0.05 0.09 -0.04 2.40 2.37 1j9iA1 GLN 7 HG3 -0.01 -0.02 0.13 -0.04 2.39 2.45 1j9iA1 GLN 7 HE21 -0.02 -0.04 -0.06 -0.04 6.97 6.81 1j9iA1 GLN 7 HE22 -0.01 0.07 -0.00 -0.04 7.69 7.71 1j9iA1 LEU 8 H -0.09 1.06 -0.28 -0.55 8.37 8.52 1j9iA1 LEU 8 HA -0.40 0.03 0.27 -0.75 4.35 3.50 1j9iA1 LEU 8 HB2 -0.14 0.03 -0.33 -0.04 1.64 1.16 1j9iA1 LEU 8 HB3 -0.46 0.02 -0.04 -0.04 1.64 1.12 1j9iA1 LEU 8 HG -0.32 -0.04 -0.18 -0.04 1.64 1.07 1j9iA1 LEU 8 HD13 -0.88 -0.01 -0.18 -0.04 0.93 -0.18 1j9iA1 LEU 8 HD23 -0.81 0.01 -0.30 -0.04 0.89 -0.25 1j9iA1 ALA 9 H -0.26 0.84 -0.09 -0.55 8.40 8.35 1j9iA1 ALA 9 HA -0.30 -0.03 0.16 -0.75 4.34 3.41 1j9iA1 ALA 9 HB3 -0.22 0.08 -0.23 -0.04 1.41 1.00 1j9iA1 ASP 10 H -0.12 0.49 -0.48 -0.55 8.40 7.74 1j9iA1 ASP 10 HA -0.03 0.08 0.49 -0.75 4.63 4.42 1j9iA1 ASP 10 HB2 -0.06 0.03 0.26 -0.04 2.71 2.91 1j9iA1 ASP 10 HB3 -0.02 -0.03 0.00 -0.04 2.70 2.61 1j9iA1 ILE 11 H -0.09 1.06 0.12 -0.55 8.25 8.79 1j9iA1 ILE 11 HA 0.06 -0.00 0.39 -0.75 4.18 3.87 1j9iA1 ILE 11 HB -0.11 0.25 0.18 -0.04 1.89 2.18 1j9iA1 ILE 11 HG12 0.11 0.02 0.06 -0.04 1.49 1.64 1j9iA1 ILE 11 HG13 0.03 -0.03 0.06 -0.04 1.21 1.24 1j9iA1 ILE 11 HG23 -0.19 0.01 -0.12 -0.04 0.93 0.59 1j9iA1 ILE 11 HD13 0.00 -0.03 -0.04 -0.04 0.88 0.77 1j9iA1 PHE 12 H 0.04 0.26 -0.73 -0.55 8.34 7.36 1j9iA1 PHE 12 HA -0.05 0.15 0.70 -0.75 4.62 4.67 1j9iA1 PHE 12 HB2 -0.11 0.04 -0.00 -0.04 3.15 3.04 1j9iA1 PHE 12 HB3 -0.11 -0.06 0.03 -0.04 3.06 2.88 1j9iA1 PHE 12 HD2 0.17 0.03 -0.55 -0.04 7.28 6.88 1j9iA1 PHE 12 HE2 0.06 0.04 -0.17 -0.04 7.38 7.27 1j9iA1 PHE 12 HZ 0.06 -0.02 -0.22 -0.04 7.32 7.10 1j9iA1 GLY 13 H 0.07 0.29 -0.41 -0.55 8.43 7.84 1j9iA1 GLY 13 HA2 0.02 -0.03 0.42 -0.51 4.01 3.91 1j9iA1 GLY 13 HA3 0.05 -0.02 0.40 -0.51 4.01 3.94 1j9iA1 ALA 14 H 0.03 0.10 -0.55 -0.55 8.40 7.43 1j9iA1 ALA 14 HA -0.00 0.12 0.46 -0.75 4.34 4.16 1j9iA1 ALA 14 HB3 -0.16 -0.03 -0.04 -0.04 1.41 1.14 1j9iA1 SER 15 H -0.21 0.14 0.12 -0.55 8.46 7.96 1j9iA1 SER 15 HA -0.11 0.27 0.87 -0.75 4.49 4.77 1j9iA1 SER 15 HB2 -0.12 -0.27 0.10 -0.04 3.95 3.62 1j9iA1 SER 15 HB3 -0.07 0.14 0.08 -0.04 3.93 4.03 1j9iA1 ILE 16 H -0.13 0.33 0.11 -0.55 8.25 8.01 1j9iA1 ILE 16 HA -0.24 0.10 0.32 -0.75 4.18 3.60 1j9iA1 ILE 16 HB -0.09 0.05 0.01 -0.04 1.89 1.82 1j9iA1 ILE 16 HG12 -0.13 0.05 0.02 -0.04 1.49 1.39 1j9iA1 ILE 16 HG13 -0.09 0.05 0.09 -0.04 1.21 1.23 1j9iA1 ILE 16 HG23 -0.09 0.01 -0.11 -0.04 0.93 0.70 1j9iA1 ILE 16 HD13 -0.06 -0.00 -0.07 -0.04 0.88 0.70 1j9iA1 ARG 17 H -0.13 0.04 -0.65 -0.55 8.46 7.17 1j9iA1 ARG 17 HA -0.08 0.12 0.40 -0.75 4.34 4.02 1j9iA1 ARG 17 HB2 -0.08 0.05 -0.03 -0.04 1.90 1.81 1j9iA1 ARG 17 HB3 -0.05 0.09 0.04 -0.04 1.80 1.84 1j9iA1 ARG 17 HG2 -0.08 -0.12 0.01 -0.04 1.67 1.44 1j9iA1 ARG 17 HG3 -0.04 0.12 0.01 -0.04 1.67 1.71 1j9iA1 ARG 17 HD2 -0.06 0.04 -0.10 -0.04 3.22 3.06 1j9iA1 ARG 17 HD3 -0.07 -0.10 -0.04 -0.04 3.22 2.98 1j9iA1 THR 18 H -0.24 0.28 -0.13 -0.55 8.28 7.65 1j9iA1 THR 18 HA -0.21 0.10 0.41 -0.75 4.39 3.93 1j9iA1 THR 18 HB -0.58 0.13 0.21 -0.04 4.32 4.04 1j9iA1 THR 18 HG23 -0.69 0.01 -0.00 -0.04 1.22 0.50 1j9iA1 ILE 19 H -0.48 0.31 -0.41 -0.55 8.25 7.12 1j9iA1 ILE 19 HA -0.49 0.05 0.40 -0.75 4.18 3.38 1j9iA1 ILE 19 HB -0.29 0.25 0.19 -0.04 1.89 1.99 1j9iA1 ILE 19 HG12 -0.52 0.11 -0.16 -0.04 1.49 0.88 1j9iA1 ILE 19 HG13 -0.41 0.05 -0.02 -0.04 1.21 0.78 1j9iA1 ILE 19 HG23 -0.61 -0.02 -0.00 -0.04 0.93 0.25 1j9iA1 ILE 19 HD13 -0.89 0.01 -0.26 -0.04 0.88 -0.30 1j9iA1 GLN 20 H -0.16 0.38 -0.30 -0.55 8.47 7.84 1j9iA1 GLN 20 HA 0.02 0.04 0.46 -0.75 4.36 4.12 1j9iA1 GLN 20 HB2 -0.05 0.12 0.29 -0.04 2.15 2.47 1j9iA1 GLN 20 HB3 0.00 -0.01 0.05 -0.04 2.02 2.02 1j9iA1 GLN 20 HG2 -0.03 -0.04 -0.00 -0.04 2.40 2.29 1j9iA1 GLN 20 HG3 -0.04 -0.09 -0.05 -0.04 2.39 2.17 1j9iA1 GLN 20 HE21 0.03 -0.02 -0.00 -0.04 6.97 6.93 1j9iA1 GLN 20 HE22 0.02 0.02 0.01 -0.04 7.69 7.70 1j9iA1 ASN 21 H -0.04 0.30 -0.41 -0.55 8.53 7.82 1j9iA1 ASN 21 HA 0.13 0.11 0.57 -0.75 4.76 4.81 1j9iA1 ASN 21 HB2 0.06 -0.00 0.05 -0.04 2.88 2.95 1j9iA1 ASN 21 HB3 0.14 0.06 0.14 -0.04 2.79 3.08 1j9iA1 ASN 21 HD21 0.16 -0.05 -0.02 -0.04 7.03 7.09 1j9iA1 ASN 21 HD22 0.15 0.01 -0.03 -0.04 7.74 7.83 1j9iA1 TRP 22 H 0.24 0.31 -0.27 -0.55 7.97 7.70 1j9iA1 TRP 22 HA 0.40 0.08 0.45 -0.75 4.62 4.79 1j9iA1 TRP 22 HB2 -0.02 0.03 0.27 -0.04 3.23 3.46 1j9iA1 TRP 22 HB3 -0.14 -0.04 -0.04 -0.04 3.23 2.97 1j9iA1 TRP 22 HD1 0.27 -0.06 -0.22 -0.04 7.22 7.17 1j9iA1 TRP 22 HE1 0.22 -0.05 0.00 -0.04 10.20 10.33 1j9iA1 TRP 22 HE3 -0.02 -0.02 -0.12 -0.04 7.59 7.38 1j9iA1 TRP 22 HZ2 0.46 -0.01 0.01 -0.04 7.44 7.85 1j9iA1 TRP 22 HZ3 0.35 0.00 -0.17 -0.04 7.13 7.27 1j9iA1 TRP 22 HH2 -0.01 0.04 -0.08 -0.04 7.19 7.10 1j9iA1 GLN 23 H 0.21 0.63 -0.04 -0.55 8.47 8.72 1j9iA1 GLN 23 HA 0.08 0.01 0.34 -0.75 4.36 4.03 1j9iA1 GLN 23 HB2 0.15 0.16 0.17 -0.04 2.15 2.58 1j9iA1 GLN 23 HB3 0.10 0.09 -0.05 -0.04 2.02 2.12 1j9iA1 GLN 23 HG2 0.16 -0.04 0.03 -0.04 2.40 2.51 1j9iA1 GLN 23 HG3 0.12 -0.01 -0.03 -0.04 2.39 2.43 1j9iA1 GLN 23 HE21 0.02 -0.00 0.01 -0.04 6.97 6.96 1j9iA1 GLN 23 HE22 0.01 -0.02 0.01 -0.04 7.69 7.65 1j9iA1 GLU 24 H 0.18 0.13 -1.08 -0.55 8.60 7.27 1j9iA1 GLU 24 HA 0.09 0.11 0.68 -0.75 4.29 4.42 1j9iA1 GLU 24 HB2 0.08 -0.05 0.09 -0.04 2.09 2.16 1j9iA1 GLU 24 HB3 0.11 0.09 0.03 -0.04 1.99 2.18 1j9iA1 GLU 24 HG2 0.16 0.37 -0.05 -0.04 2.34 2.78 1j9iA1 GLU 24 HG3 0.11 -0.05 -0.13 -0.04 2.34 2.24 1j9iA1 GLN 25 H 0.26 0.80 -0.16 -0.55 8.47 8.83 1j9iA1 GLN 25 HA 0.18 0.11 0.73 -0.75 4.36 4.63 1j9iA1 GLN 25 HB2 0.53 0.01 0.26 -0.04 2.15 2.90 1j9iA1 GLN 25 HB3 0.35 -0.05 0.07 -0.04 2.02 2.34 1j9iA1 GLN 25 HG2 0.23 0.09 -0.08 -0.04 2.40 2.60 1j9iA1 GLN 25 HG3 0.32 -0.11 -0.05 -0.04 2.39 2.51 1j9iA1 GLN 25 HE21 0.12 -0.03 -0.02 -0.04 6.97 6.99 1j9iA1 GLN 25 HE22 0.05 -0.03 0.00 -0.04 7.69 7.68 1j9iA1 GLY 26 H 0.17 0.17 -0.30 -0.55 8.43 7.92 1j9iA1 GLY 26 HA2 0.11 0.01 0.21 -0.51 4.01 3.83 1j9iA1 GLY 26 HA3 0.24 0.15 0.72 -0.51 4.01 4.61 1j9iA1 MET 27 H -0.06 0.14 -0.02 -0.55 8.47 7.98 1j9iA1 MET 27 HA -2.66 0.17 0.46 -0.75 4.52 1.73 1j9iA1 MET 27 HB2 -1.44 0.02 -0.18 -0.04 2.15 0.52 1j9iA1 MET 27 HB3 -0.50 -0.07 -0.22 -0.04 2.03 1.19 1j9iA1 MET 27 HG2 -0.83 -0.01 -0.41 -0.04 2.63 1.34 1j9iA1 MET 27 HG3 -3.12 0.08 -0.10 -0.04 2.56 -0.62 1j9iA1 MET 27 HE3 -0.14 -0.02 -0.22 -0.04 2.10 1.68 1j9iA1 PRO 28 HA -0.11 0.14 0.37 -0.51 4.44 4.33 1j9iA1 PRO 28 HB2 -0.03 -0.11 0.06 -0.04 2.28 2.16 1j9iA1 PRO 28 HB3 -0.03 0.07 0.05 -0.04 2.02 2.07 1j9iA1 PRO 28 HG2 -0.06 -0.13 -0.46 -0.04 2.03 1.34 1j9iA1 PRO 28 HG3 0.07 0.09 0.04 -0.04 2.03 2.20 1j9iA1 PRO 28 HD2 -1.16 0.03 0.06 -0.04 3.68 2.57 1j9iA1 PRO 28 HD3 -0.64 0.27 0.18 -0.04 3.65 3.41 1j9iA1 VAL 29 H -0.10 0.48 0.21 -0.55 8.24 8.27 1j9iA1 VAL 29 HA 0.05 -0.15 0.62 -0.75 4.13 3.90 1j9iA1 VAL 29 HB 0.02 -0.00 0.05 -0.04 2.12 2.14 1j9iA1 VAL 29 HG13 -0.02 0.05 0.03 -0.04 0.97 0.99 1j9iA1 VAL 29 HG23 -0.26 -0.03 -0.25 -0.04 0.95 0.37 1j9iA1 LEU 30 H -0.15 -0.02 -0.42 -0.55 8.37 7.23 1j9iA1 LEU 30 HA -0.06 0.10 0.28 -0.75 4.35 3.91 1j9iA1 LEU 30 HB2 -0.14 -0.15 -0.21 -0.04 1.64 1.09 1j9iA1 LEU 30 HB3 -0.11 -0.04 0.01 -0.04 1.64 1.46 1j9iA1 LEU 30 HG -0.04 -0.05 -0.10 -0.04 1.64 1.41 1j9iA1 LEU 30 HD13 -0.04 0.03 -0.07 -0.04 0.93 0.82 1j9iA1 LEU 30 HD23 -0.02 -0.00 -0.02 -0.04 0.89 0.81 1j9iA1 ARG 31 H -0.18 -0.24 -0.01 -0.55 8.46 7.47 1j9iA1 ARG 31 HA -0.07 0.23 0.52 -0.75 4.34 4.26 1j9iA1 ARG 31 HB2 -0.15 -0.30 0.19 -0.04 1.90 1.60 1j9iA1 ARG 31 HB3 -0.09 -0.23 0.23 -0.04 1.80 1.67 1j9iA1 ARG 31 HG2 -0.07 0.02 0.05 -0.04 1.67 1.62 1j9iA1 ARG 31 HG3 -0.06 0.10 0.07 -0.04 1.67 1.74 1j9iA1 ARG 31 HD2 -0.07 0.08 -0.41 -0.04 3.22 2.78 1j9iA1 ARG 31 HD3 -0.09 -0.08 -0.03 -0.04 3.22 2.98 1j9iA1 GLY 32 H -0.06 0.04 0.18 -0.55 8.43 8.04 1j9iA1 GLY 32 HA2 -0.05 0.38 0.76 -0.51 4.01 4.59 1j9iA1 GLY 32 HA3 -0.04 0.03 0.32 -0.51 4.01 3.81 1j9iA1 GLY 33 H -0.07 -0.05 0.08 -0.55 8.43 7.85 1j9iA1 GLY 33 HA2 -0.05 -0.20 0.23 -0.51 4.01 3.48 1j9iA1 GLY 33 HA3 -0.07 0.18 0.11 -0.51 4.01 3.72 1j9iA1 GLY 34 H -0.03 -0.08 -0.77 -0.55 8.43 7.01 1j9iA1 GLY 34 HA2 -0.01 0.27 0.82 -0.51 4.01 4.58 1j9iA1 GLY 34 HA3 -0.01 0.08 0.26 -0.51 4.01 3.84 1j9iA1 LYS 35 H -0.02 -0.11 -0.35 -0.55 8.42 7.39 1j9iA1 LYS 35 HA -0.01 0.29 0.79 -0.75 4.32 4.64 1j9iA1 LYS 35 HB2 -0.02 -0.15 -0.02 -0.04 1.87 1.64 1j9iA1 LYS 35 HB3 -0.01 0.04 0.17 -0.04 1.79 1.95 1j9iA1 LYS 35 HG2 -0.01 0.01 0.00 -0.04 1.46 1.43 1j9iA1 LYS 35 HG3 -0.01 0.16 0.06 -0.04 1.46 1.64 1j9iA1 LYS 35 HD2 -0.01 0.12 -0.20 -0.04 1.69 1.57 1j9iA1 LYS 35 HD3 -0.01 -0.15 -0.16 -0.04 1.68 1.32 1j9iA1 LYS 35 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1j9iA1 LYS 35 HE3 -0.01 0.05 -0.03 -0.04 2.99 2.97 1j9iA1 GLY 36 H -0.01 0.26 -0.14 -0.55 8.43 8.00 1j9iA1 GLY 36 HA2 -0.01 0.07 0.30 -0.51 4.01 3.86 1j9iA1 GLY 36 HA3 -0.01 0.08 0.40 -0.51 4.01 3.97 1j9iA1 ASN 37 H -0.02 -0.19 -0.70 -0.55 8.53 7.07 1j9iA1 ASN 37 HA -0.02 0.25 0.63 -0.75 4.76 4.86 1j9iA1 ASN 37 HB2 -0.03 -0.22 -0.03 -0.04 2.88 2.56 1j9iA1 ASN 37 HB3 -0.05 -0.36 0.23 -0.04 2.79 2.58 1j9iA1 ASN 37 HD21 -0.04 -0.22 0.08 -0.04 7.03 6.81 1j9iA1 ASN 37 HD22 -0.03 0.12 0.03 -0.04 7.74 7.82 1j9iA1 GLU 38 H -0.05 -0.03 0.17 -0.55 8.60 8.14 1j9iA1 GLU 38 HA -0.02 0.30 0.88 -0.75 4.29 4.69 1j9iA1 GLU 38 HB2 -0.03 -0.01 0.09 -0.04 2.09 2.10 1j9iA1 GLU 38 HB3 -0.02 0.09 -0.04 -0.04 1.99 1.97 1j9iA1 GLU 38 HG2 -0.04 -0.01 0.01 -0.04 2.34 2.26 1j9iA1 GLU 38 HG3 -0.07 -0.08 -0.08 -0.04 2.34 2.07 1j9iA1 VAL 39 H -0.09 -0.23 0.10 -0.55 8.24 7.47 1j9iA1 VAL 39 HA -0.19 -0.23 0.17 -0.75 4.13 3.13 1j9iA1 VAL 39 HB -0.08 0.00 -0.78 -0.04 2.12 1.22 1j9iA1 VAL 39 HG13 -0.34 0.08 -0.11 -0.04 0.97 0.57 1j9iA1 VAL 39 HG23 -0.10 0.04 -0.66 -0.04 0.95 0.19 1j9iA1 LEU 40 H -0.31 -0.15 0.06 -0.55 8.37 7.43 1j9iA1 LEU 40 HA -0.41 0.18 0.64 -0.75 4.35 4.00 1j9iA1 LEU 40 HB2 -0.18 -0.18 0.13 -0.04 1.64 1.37 1j9iA1 LEU 40 HB3 -0.16 0.02 0.07 -0.04 1.64 1.53 1j9iA1 LEU 40 HG -0.09 0.05 -0.05 -0.04 1.64 1.51 1j9iA1 LEU 40 HD13 -0.06 -0.02 -0.33 -0.04 0.93 0.49 1j9iA1 LEU 40 HD23 -0.12 -0.05 -0.27 -0.04 0.89 0.40 1j9iA1 TYR 41 H -0.10 0.35 0.14 -0.55 8.29 8.14 1j9iA1 TYR 41 HA -0.08 0.07 0.90 -0.75 4.56 4.69 1j9iA1 TYR 41 HB2 -0.10 0.11 -0.00 -0.04 3.06 3.03 1j9iA1 TYR 41 HB3 -0.11 0.04 -0.16 -0.04 2.98 2.72 1j9iA1 TYR 41 HD2 -0.10 -0.11 -0.31 -0.04 7.15 6.59 1j9iA1 TYR 41 HE2 -0.06 -0.12 0.01 -0.04 6.85 6.63 1j9iA1 ASP 42 H 0.03 0.37 0.14 -0.55 8.40 8.39 1j9iA1 ASP 42 HA 0.02 0.21 0.61 -0.75 4.63 4.72 1j9iA1 ASP 42 HB2 0.00 0.14 0.12 -0.04 2.71 2.94 1j9iA1 ASP 42 HB3 0.04 -0.14 0.31 -0.04 2.70 2.86 1j9iA1 SER 43 H 0.04 0.47 0.64 -0.55 8.46 9.06 1j9iA1 SER 43 HA -0.01 -0.03 0.25 -0.75 4.49 3.95 1j9iA1 SER 43 HB2 0.03 0.04 -0.01 -0.04 3.95 3.97 1j9iA1 SER 43 HB3 0.07 0.06 -0.05 -0.04 3.93 3.97 1j9iA1 ALA 44 H 0.08 0.13 -0.60 -0.55 8.40 7.46 1j9iA1 ALA 44 HA 0.14 0.13 0.73 -0.75 4.34 4.60 1j9iA1 ALA 44 HB3 0.07 0.02 0.08 -0.04 1.41 1.54 1j9iA1 ALA 45 H 0.08 0.09 0.13 -0.55 8.40 8.15 1j9iA1 ALA 45 HA 0.11 0.04 0.47 -0.75 4.34 4.21 1j9iA1 ALA 45 HB3 0.05 0.03 0.14 -0.04 1.41 1.59 1j9iA1 VAL 46 H 0.13 0.99 -0.31 -0.55 8.24 8.50 1j9iA1 VAL 46 HA 0.03 0.06 0.26 -0.75 4.13 3.73 1j9iA1 VAL 46 HB 0.19 0.11 -0.25 -0.04 2.12 2.13 1j9iA1 VAL 46 HG13 0.09 -0.02 -0.21 -0.04 0.97 0.80 1j9iA1 VAL 46 HG23 0.06 -0.03 -0.56 -0.04 0.95 0.38 1j9iA1 ILE 47 H 0.32 0.32 -0.45 -0.55 8.25 7.89 1j9iA1 ILE 47 HA 0.38 0.07 0.61 -0.75 4.18 4.49 1j9iA1 ILE 47 HB 0.12 -0.01 -0.02 -0.04 1.89 1.94 1j9iA1 ILE 47 HG12 0.34 0.33 0.34 -0.04 1.49 2.46 1j9iA1 ILE 47 HG13 0.17 0.13 0.33 -0.04 1.21 1.81 1j9iA1 ILE 47 HG23 -0.26 0.02 -0.01 -0.04 0.93 0.64 1j9iA1 ILE 47 HD13 0.15 -0.01 0.07 -0.04 0.88 1.04 1j9iA1 LYS 48 H 0.18 0.58 0.10 -0.55 8.42 8.72 1j9iA1 LYS 48 HA 0.07 0.01 0.33 -0.75 4.32 3.98 1j9iA1 LYS 48 HB2 0.09 -0.01 0.14 -0.04 1.87 2.05 1j9iA1 LYS 48 HB3 0.14 0.07 0.16 -0.04 1.79 2.12 1j9iA1 LYS 48 HG2 0.08 0.02 -0.14 -0.04 1.46 1.38 1j9iA1 LYS 48 HG3 0.05 -0.02 0.03 -0.04 1.46 1.48 1j9iA1 LYS 48 HD2 0.13 0.07 -0.04 -0.04 1.69 1.81 1j9iA1 LYS 48 HD3 0.07 -0.00 -0.04 -0.04 1.68 1.67 1j9iA1 LYS 48 HE2 0.06 -0.01 0.00 -0.04 2.99 3.00 1j9iA1 LYS 48 HE3 0.08 -0.04 0.02 -0.04 2.99 3.00 1j9iA1 TRP 49 H 0.37 0.20 -0.94 -0.55 7.97 7.05 1j9iA1 TRP 49 HA -0.05 0.10 0.56 -0.75 4.62 4.47 1j9iA1 TRP 49 HB2 -0.01 -0.01 0.05 -0.04 3.23 3.22 1j9iA1 TRP 49 HB3 0.02 0.16 0.09 -0.04 3.23 3.45 1j9iA1 TRP 49 HD1 -0.03 0.01 0.03 -0.04 7.22 7.20 1j9iA1 TRP 49 HE1 -0.05 0.12 -0.78 -0.04 10.20 9.46 1j9iA1 TRP 49 HE3 -0.13 0.39 -0.15 -0.04 7.59 7.65 1j9iA1 TRP 49 HZ2 -0.14 0.03 -0.22 -0.04 7.44 7.07 1j9iA1 TRP 49 HZ3 -1.81 -0.05 -0.06 -0.04 7.13 5.17 1j9iA1 TRP 49 HH2 -1.45 -0.05 -0.04 -0.04 7.19 5.60 1j9iA1 TYR 50 H 0.46 0.20 -0.08 -0.55 8.29 8.32 1j9iA1 TYR 50 HA -1.03 0.04 0.67 -0.75 4.56 3.48 1j9iA1 TYR 50 HB2 -0.10 -0.04 0.08 -0.04 3.06 2.95 1j9iA1 TYR 50 HB3 0.20 0.16 0.35 -0.04 2.98 3.66 1j9iA1 TYR 50 HD2 -0.53 -0.03 -0.05 -0.04 7.15 6.49 1j9iA1 TYR 50 HE2 0.07 -0.03 -0.05 -0.04 6.85 6.80 1j9iA1 ALA 51 H -0.01 1.27 0.09 -0.55 8.40 9.20 1j9iA1 ALA 51 HA -0.48 0.05 0.44 -0.75 4.34 3.59 1j9iA1 ALA 51 HB3 -0.04 0.02 -0.04 -0.04 1.41 1.30 1j9iA1 GLU 52 H -0.25 0.24 -0.49 -0.55 8.60 7.55 1j9iA1 GLU 52 HA -0.18 0.10 0.52 -0.75 4.29 3.97 1j9iA1 GLU 52 HB2 -0.21 0.14 0.12 -0.04 2.09 2.10 1j9iA1 GLU 52 HB3 -0.18 -0.04 0.15 -0.04 1.99 1.89 1j9iA1 GLU 52 HG2 -0.09 -0.05 0.03 -0.04 2.34 2.18 1j9iA1 GLU 52 HG3 -0.07 0.08 0.07 -0.04 2.34 2.38 1j9iA1 ARG 53 H -0.49 0.04 -0.76 -0.55 8.46 6.70 1j9iA1 ARG 53 HA -0.28 0.07 0.42 -0.75 4.34 3.80 1j9iA1 ARG 53 HB2 -0.34 -0.04 0.09 -0.04 1.90 1.57 1j9iA1 ARG 53 HB3 -0.39 0.23 -0.49 -0.04 1.80 1.11 1j9iA1 ARG 53 HG2 -1.00 0.11 0.01 -0.04 1.67 0.75 1j9iA1 ARG 53 HG3 -0.75 -0.08 -0.30 -0.04 1.67 0.50 1j9iA1 ARG 53 HD2 -0.64 0.01 -0.07 -0.04 3.22 2.48 1j9iA1 ARG 53 HD3 -1.34 0.01 -0.07 -0.04 3.22 1.78 1j9iA1 ASP 54 H -0.77 0.24 0.13 -0.55 8.40 7.46 1j9iA1 ASP 54 HA -0.31 0.07 0.68 -0.75 4.63 4.31 1j9iA1 ASP 54 HB2 -0.95 0.07 0.34 -0.04 2.71 2.13 1j9iA1 ASP 54 HB3 -0.19 -0.11 0.23 -0.04 2.70 2.58 1j9iA1 ALA 55 H -0.47 0.12 -0.58 -0.55 8.40 6.92 1j9iA1 ALA 55 HA -0.47 0.06 0.37 -0.75 4.34 3.55 1j9iA1 ALA 55 HB3 -0.24 0.04 0.03 -0.04 1.41 1.19 1j9iA1 GLU 56 H -0.15 0.12 -0.64 -0.55 8.60 7.39 1j9iA1 GLU 56 HA -0.02 0.16 0.60 -0.75 4.29 4.28 1j9iA1 GLU 56 HB2 -0.04 0.05 0.06 -0.04 2.09 2.12 1j9iA1 GLU 56 HB3 -0.00 0.00 -0.01 -0.04 1.99 1.94 1j9iA1 GLU 56 HG2 -0.04 0.01 -0.03 -0.04 2.34 2.24 1j9iA1 GLU 56 HG3 -0.09 -0.06 -0.18 -0.04 2.34 1.97 1j9iA1 ILE 57 H 0.09 0.21 -0.10 -0.55 8.25 7.90 1j9iA1 ILE 57 HA 0.20 0.03 0.36 -0.75 4.18 4.01 1j9iA1 ILE 57 HB 0.58 0.40 0.24 -0.04 1.89 3.07 1j9iA1 ILE 57 HG12 0.93 0.04 0.11 -0.04 1.49 2.53 1j9iA1 ILE 57 HG13 0.70 -0.07 0.06 -0.04 1.21 1.87 1j9iA1 ILE 57 HG23 0.46 -0.03 -0.15 -0.04 0.93 1.17 1j9iA1 ILE 57 HD13 0.23 -0.02 0.04 -0.04 0.88 1.10 1j9iA1 GLU 58 H 0.24 0.27 -0.41 -0.55 8.60 8.16 1j9iA1 GLU 58 HA 0.15 0.04 0.30 -0.75 4.29 4.03 1j9iA1 GLU 58 HB2 0.10 0.14 -0.05 -0.04 2.09 2.24 1j9iA1 GLU 58 HB3 0.09 -0.01 0.00 -0.04 1.99 2.04 1j9iA1 GLU 58 HG2 0.39 -0.04 0.02 -0.04 2.34 2.67 1j9iA1 GLU 58 HG3 0.20 0.02 0.02 -0.04 2.34 2.53 1j9iA1 ASN 59 H 0.08 0.70 -0.85 -0.55 8.53 7.91 1j9iA1 ASN 59 HA 0.04 0.00 0.41 -0.75 4.76 4.46 1j9iA1 ASN 59 HB2 0.03 0.01 0.13 -0.04 2.88 3.01 1j9iA1 ASN 59 HB3 0.04 0.02 0.01 -0.04 2.79 2.82 1j9iA1 ASN 59 HD21 0.01 -0.00 0.01 -0.04 7.03 7.01 1j9iA1 ASN 59 HD22 0.01 0.00 -0.01 -0.04 7.74 7.70 1j9iA1 GLU 60 H 0.07 1.20 -0.12 -0.55 8.60 9.21 1j9iA1 GLU 60 HA 0.03 0.01 0.34 -0.75 4.29 3.92 1j9iA1 GLU 60 HB2 0.03 -0.01 0.08 -0.04 2.09 2.15 1j9iA1 GLU 60 HB3 0.01 -0.08 0.05 -0.04 1.99 1.93 1j9iA1 GLU 60 HG2 0.08 0.00 0.18 -0.04 2.34 2.56 1j9iA1 GLU 60 HG3 0.08 -0.05 0.12 -0.04 2.34 2.46 1j9iA1 LYS 61 H 0.03 0.34 -0.32 -0.55 8.42 7.92 1j9iA1 LYS 61 HA 0.01 0.08 0.63 -0.75 4.32 4.29 1j9iA1 LYS 61 HB2 0.02 0.11 0.04 -0.04 1.87 2.00 1j9iA1 LYS 61 HB3 0.01 -0.04 0.12 -0.04 1.79 1.84 1j9iA1 LYS 61 HG2 0.01 -0.05 -0.05 -0.04 1.46 1.33 1j9iA1 LYS 61 HG3 0.02 -0.10 0.01 -0.04 1.46 1.35 1j9iA1 LYS 61 HD2 0.01 -0.07 0.06 -0.04 1.69 1.65 1j9iA1 LYS 61 HD3 0.01 0.18 0.11 -0.04 1.68 1.94 1j9iA1 LYS 61 HE2 0.05 -0.01 0.10 -0.04 2.99 3.09 1j9iA1 LYS 61 HE3 0.03 -0.06 0.05 -0.04 2.99 2.97 1j9iA1 LEU 62 H 0.03 0.25 -0.41 -0.55 8.37 7.69 1j9iA1 LEU 62 HA 0.01 0.06 0.64 -0.75 4.35 4.31 1j9iA1 LEU 62 HB2 0.03 0.05 0.08 -0.04 1.64 1.75 1j9iA1 LEU 62 HB3 0.02 0.03 0.18 -0.04 1.64 1.83 1j9iA1 LEU 62 HG 0.01 -0.05 0.20 -0.04 1.64 1.76 1j9iA1 LEU 62 HD13 0.01 0.00 0.02 -0.04 0.93 0.92 1j9iA1 LEU 62 HD23 0.01 -0.01 0.03 -0.04 0.89 0.88 1j9iA1 ARG 63 H 0.01 0.20 -0.73 -0.55 8.46 7.39 1j9iA1 ARG 63 HA 0.01 0.13 0.81 -0.75 4.34 4.54 1j9iA1 ARG 63 HB2 0.02 0.17 -0.08 -0.04 1.90 1.96 1j9iA1 ARG 63 HB3 0.01 0.01 0.03 -0.04 1.80 1.81 1j9iA1 ARG 63 HG2 0.01 -0.04 0.04 -0.04 1.67 1.63 1j9iA1 ARG 63 HG3 0.01 -0.02 0.15 -0.04 1.67 1.77 1j9iA1 ARG 63 HD2 0.01 0.11 -0.10 -0.04 3.22 3.20 1j9iA1 ARG 63 HD3 0.02 -0.03 -0.07 -0.04 3.22 3.09 1j9iA1 ARG 64 H 0.01 0.13 -0.19 -0.55 8.46 7.86 1j9iA1 ARG 64 HA 0.01 0.13 0.49 -0.75 4.34 4.22 1j9iA1 ARG 64 HB2 0.01 0.08 0.13 -0.04 1.90 2.08 1j9iA1 ARG 64 HB3 0.01 -0.07 0.19 -0.04 1.80 1.88 1j9iA1 ARG 64 HG2 0.00 0.10 -0.04 -0.04 1.67 1.69 1j9iA1 ARG 64 HG3 0.00 0.02 0.04 -0.04 1.67 1.69 1j9iA1 ARG 64 HD2 0.00 0.02 0.04 -0.04 3.22 3.24 1j9iA1 ARG 64 HD3 0.00 0.03 0.01 -0.04 3.22 3.23 1j9iA1 GLU 65 H 0.00 0.14 -0.01 -0.55 8.60 8.19 1j9iA1 GLU 65 HA 0.00 0.35 0.77 -0.75 4.29 4.66 1j9iA1 GLU 65 HB2 0.00 -0.04 0.07 -0.04 2.09 2.08 1j9iA1 GLU 65 HB3 0.00 0.02 0.15 -0.04 1.99 2.12 1j9iA1 GLU 65 HG2 0.00 0.28 -0.24 -0.04 2.34 2.34 1j9iA1 GLU 65 HG3 0.00 -0.06 -0.15 -0.04 2.34 2.10 1j9iA1 VAL 66 H 0.01 0.18 -0.30 -0.55 8.24 7.58 1j9iA1 VAL 66 HA 0.00 0.13 0.49 -0.75 4.13 4.00 1j9iA1 VAL 66 HB 0.01 0.05 -0.06 -0.04 2.12 2.08 1j9iA1 VAL 66 HG13 0.01 0.01 0.08 -0.04 0.97 1.02 1j9iA1 VAL 66 HG23 0.01 -0.01 -0.11 -0.04 0.95 0.80 1j9iA1 GLU 67 H 0.00 0.02 -0.50 -0.55 8.60 7.58 1j9iA1 GLU 67 HA 0.00 0.10 0.39 -0.75 4.29 4.03 1j9iA1 GLU 67 HB2 0.00 0.16 -0.53 -0.04 2.09 1.69 1j9iA1 GLU 67 HB3 0.00 -0.11 -0.07 -0.04 1.99 1.77 1j9iA1 GLU 67 HG2 0.00 -0.02 -0.04 -0.04 2.34 2.24 1j9iA1 GLU 67 HG3 0.00 0.05 0.07 -0.04 2.34 2.42 1j9iA1 GLU 68 H 0.00 0.06 -0.04 -0.55 8.60 8.08 1j9iA1 GLU 68 HA 0.00 0.24 0.62 -0.75 4.29 4.39 1j9iA1 GLU 68 HB2 0.00 0.03 0.04 -0.04 2.09 2.12 1j9iA1 GLU 68 HB3 0.00 0.07 -0.17 -0.04 1.99 1.85 1j9iA1 GLU 68 HG2 0.00 -0.01 -0.12 -0.04 2.34 2.18 1j9iA1 GLU 68 HG3 0.00 0.00 0.04 -0.04 2.34 2.34