============================================================================= 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 -21.614 10.253 -1.795 -99.200 -91.000 TYR 15 0.840 7.476 11.237 8.473 -99.200 -91.000 TRP 20 1.040 11.266 -0.884 6.192 -99.200 -91.000 TRP6 20 1.020 8.942 -0.679 5.894 -99.200 -91.000 HIS 21 0.900 11.652 6.660 0.367 -99.200 -91.000 TYR 46 0.840 -1.644 -7.420 8.355 -99.200 -91.000 HIS 50 0.900 -1.791 -11.305 9.765 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k9iA1 GLY 2 HA2 -0.03 -0.13 0.20 -0.51 4.01 3.54 2k9iA1 GLY 2 HA3 -0.02 -0.01 0.10 -0.51 4.01 3.57 2k9iA1 ARG 3 H -0.07 0.04 0.06 -0.55 8.46 7.93 2k9iA1 ARG 3 HA -0.16 -0.05 0.35 -0.75 4.34 3.73 2k9iA1 ARG 3 HB2 -0.04 0.21 0.01 -0.04 1.90 2.03 2k9iA1 ARG 3 HB3 -0.07 -0.05 -0.08 -0.04 1.80 1.57 2k9iA1 ARG 3 HG2 -0.08 -0.06 0.04 -0.04 1.67 1.52 2k9iA1 ARG 3 HG3 -0.05 -0.06 -0.14 -0.04 1.67 1.38 2k9iA1 ARG 3 HD2 -0.04 0.36 0.05 -0.04 3.22 3.54 2k9iA1 ARG 3 HD3 -0.04 -0.07 0.01 -0.04 3.22 3.08 2k9iA1 PRO 4 HA 0.03 0.17 0.43 -0.51 4.44 4.56 2k9iA1 PRO 4 HB2 0.31 -0.02 -0.06 -0.04 2.28 2.46 2k9iA1 PRO 4 HB3 0.09 0.05 0.05 -0.04 2.02 2.17 2k9iA1 PRO 4 HG2 0.11 0.01 0.03 -0.04 2.03 2.14 2k9iA1 PRO 4 HG3 0.03 0.12 -0.04 -0.04 2.03 2.10 2k9iA1 PRO 4 HD2 -0.36 0.04 0.18 -0.04 3.68 3.51 2k9iA1 PRO 4 HD3 -0.10 0.00 0.11 -0.04 3.65 3.62 2k9iA1 TYR 5 H -0.31 0.19 -0.10 -0.55 8.29 7.52 2k9iA1 TYR 5 HA 0.00 0.19 0.67 -0.75 4.56 4.67 2k9iA1 TYR 5 HB2 0.00 -0.05 0.06 -0.04 3.06 3.03 2k9iA1 TYR 5 HB3 0.00 0.12 -0.23 -0.04 2.98 2.83 2k9iA1 TYR 5 HD2 0.00 -0.00 -0.19 -0.04 7.15 6.92 2k9iA1 TYR 5 HE2 0.00 0.02 -0.04 -0.04 6.85 6.80 2k9iA1 LYS 6 H 0.16 0.20 0.08 -0.55 8.42 8.31 2k9iA1 LYS 6 HA 0.07 0.06 0.42 -0.75 4.32 4.11 2k9iA1 LYS 6 HB2 0.22 -0.00 -0.07 -0.04 1.87 1.97 2k9iA1 LYS 6 HB3 -0.09 0.14 0.14 -0.04 1.79 1.93 2k9iA1 LYS 6 HG2 0.04 0.02 -0.01 -0.04 1.46 1.47 2k9iA1 LYS 6 HG3 0.00 0.04 -0.17 -0.04 1.46 1.29 2k9iA1 LYS 6 HD2 0.05 -0.05 0.07 -0.04 1.69 1.72 2k9iA1 LYS 6 HD3 0.08 -0.00 0.02 -0.04 1.68 1.74 2k9iA1 LYS 6 HE2 0.03 0.02 -0.01 -0.04 2.99 2.98 2k9iA1 LYS 6 HE3 0.02 0.02 -0.04 -0.04 2.99 2.95 2k9iA1 LEU 7 H -0.13 0.78 0.32 -0.55 8.37 8.79 2k9iA1 LEU 7 HA -0.03 0.11 0.24 -0.75 4.35 3.92 2k9iA1 LEU 7 HB2 -0.10 0.02 0.13 -0.04 1.64 1.64 2k9iA1 LEU 7 HB3 -0.05 0.04 0.18 -0.04 1.64 1.76 2k9iA1 LEU 7 HG -0.10 -0.03 0.09 -0.04 1.64 1.56 2k9iA1 LEU 7 HD13 -0.07 -0.00 0.04 -0.04 0.93 0.86 2k9iA1 LEU 7 HD23 -0.03 0.01 -0.06 -0.04 0.89 0.77 2k9iA1 LEU 8 H -0.01 -0.03 -1.09 -0.55 8.37 6.68 2k9iA1 LEU 8 HA -0.02 0.25 0.76 -0.75 4.35 4.58 2k9iA1 LEU 8 HB2 0.01 -0.15 -0.10 -0.04 1.64 1.36 2k9iA1 LEU 8 HB3 0.00 0.05 -0.08 -0.04 1.64 1.57 2k9iA1 LEU 8 HG -0.02 -0.08 -0.40 -0.04 1.64 1.11 2k9iA1 LEU 8 HD13 0.02 -0.00 -0.09 -0.04 0.93 0.82 2k9iA1 LEU 8 HD23 -0.01 0.05 0.02 -0.04 0.89 0.91 2k9iA1 ASN 9 H 0.00 0.14 -0.02 -0.55 8.53 8.10 2k9iA1 ASN 9 HA 0.01 -0.03 0.30 -0.75 4.76 4.28 2k9iA1 ASN 9 HB2 -0.00 0.11 -0.38 -0.04 2.88 2.56 2k9iA1 ASN 9 HB3 0.00 -0.02 0.17 -0.04 2.79 2.91 2k9iA1 ASN 9 HD21 -0.01 0.04 -0.10 -0.04 7.03 6.92 2k9iA1 ASN 9 HD22 -0.00 -0.02 -0.04 -0.04 7.74 7.63 2k9iA1 GLY 10 H 0.01 0.03 -0.39 -0.55 8.43 7.53 2k9iA1 GLY 10 HA2 0.00 0.04 0.38 -0.51 4.01 3.92 2k9iA1 GLY 10 HA3 0.00 0.12 0.34 -0.51 4.01 3.96 2k9iA1 ILE 11 H 0.00 0.20 0.08 -0.55 8.25 7.99 2k9iA1 ILE 11 HA 0.01 0.22 0.91 -0.75 4.18 4.57 2k9iA1 ILE 11 HB 0.01 0.01 -0.04 -0.04 1.89 1.82 2k9iA1 ILE 11 HG12 0.01 -0.13 -0.24 -0.04 1.49 1.08 2k9iA1 ILE 11 HG13 0.01 0.03 -0.06 -0.04 1.21 1.15 2k9iA1 ILE 11 HG23 0.01 0.04 0.03 -0.04 0.93 0.97 2k9iA1 ILE 11 HD13 0.02 0.08 -0.11 -0.04 0.88 0.82 2k9iA1 LYS 12 H 0.00 0.16 0.13 -0.55 8.42 8.16 2k9iA1 LYS 12 HA -0.00 0.11 0.47 -0.75 4.32 4.15 2k9iA1 LYS 12 HB2 0.00 0.04 -0.01 -0.04 1.87 1.86 2k9iA1 LYS 12 HB3 0.00 -0.00 0.12 -0.04 1.79 1.87 2k9iA1 LYS 12 HG2 -0.00 0.01 -0.08 -0.04 1.46 1.35 2k9iA1 LYS 12 HG3 -0.00 -0.04 -0.37 -0.04 1.46 1.01 2k9iA1 LYS 12 HD2 -0.01 -0.04 0.03 -0.04 1.69 1.63 2k9iA1 LYS 12 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.62 2k9iA1 LYS 12 HE2 -0.02 -0.04 -0.19 -0.04 2.99 2.70 2k9iA1 LYS 12 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.91 2k9iA1 LEU 13 H -0.01 0.24 0.21 -0.55 8.37 8.27 2k9iA1 LEU 13 HA -0.00 0.16 0.80 -0.75 4.35 4.55 2k9iA1 LEU 13 HB2 -0.00 0.01 -0.06 -0.04 1.64 1.54 2k9iA1 LEU 13 HB3 -0.00 0.07 -0.06 -0.04 1.64 1.61 2k9iA1 LEU 13 HG -0.01 -0.05 0.11 -0.04 1.64 1.66 2k9iA1 LEU 13 HD13 -0.00 -0.00 -0.07 -0.04 0.93 0.82 2k9iA1 LEU 13 HD23 -0.00 -0.00 -0.04 -0.04 0.89 0.81 2k9iA1 GLY 14 H -0.00 0.20 0.08 -0.55 8.43 8.16 2k9iA1 GLY 14 HA2 -0.06 0.13 0.84 -0.51 4.01 4.42 2k9iA1 GLY 14 HA3 -0.03 0.04 0.31 -0.51 4.01 3.82 2k9iA1 VAL 15 H -0.09 0.19 0.17 -0.55 8.24 7.96 2k9iA1 VAL 15 HA -0.01 0.17 0.73 -0.75 4.13 4.28 2k9iA1 VAL 15 HB -0.00 -0.03 -0.00 -0.04 2.12 2.04 2k9iA1 VAL 15 HG13 0.04 0.01 -0.11 -0.04 0.97 0.87 2k9iA1 VAL 15 HG23 0.00 0.03 -0.15 -0.04 0.95 0.79 2k9iA1 TYR 16 H 0.07 0.23 0.13 -0.55 8.29 8.18 2k9iA1 TYR 16 HA 0.02 0.14 0.84 -0.75 4.56 4.80 2k9iA1 TYR 16 HB2 -0.03 0.00 0.08 -0.04 3.06 3.08 2k9iA1 TYR 16 HB3 -0.03 0.01 -0.03 -0.04 2.98 2.88 2k9iA1 TYR 16 HD2 -0.01 0.00 -0.06 -0.04 7.15 7.05 2k9iA1 TYR 16 HE2 -0.01 -0.01 -0.03 -0.04 6.85 6.76 2k9iA1 ILE 17 H 0.14 0.22 0.11 -0.55 8.25 8.17 2k9iA1 ILE 17 HA -0.13 0.24 0.92 -0.75 4.18 4.46 2k9iA1 ILE 17 HB 0.06 0.01 0.08 -0.04 1.89 2.00 2k9iA1 ILE 17 HG12 0.24 -0.02 -0.02 -0.04 1.49 1.65 2k9iA1 ILE 17 HG13 0.33 0.10 -0.20 -0.04 1.21 1.41 2k9iA1 ILE 17 HG23 0.13 -0.00 -0.25 -0.04 0.93 0.77 2k9iA1 ILE 17 HD13 0.55 -0.02 -0.15 -0.04 0.88 1.22 2k9iA1 PRO 18 HA 0.02 0.12 0.44 -0.51 4.44 4.51 2k9iA1 PRO 18 HB2 0.12 -0.17 0.01 -0.04 2.28 2.20 2k9iA1 PRO 18 HB3 0.01 0.08 0.14 -0.04 2.02 2.20 2k9iA1 PRO 18 HG2 -0.37 0.08 0.08 -0.04 2.03 1.79 2k9iA1 PRO 18 HG3 -0.18 0.12 0.10 -0.04 2.03 2.02 2k9iA1 PRO 18 HD2 -0.60 0.08 0.20 -0.04 3.68 3.31 2k9iA1 PRO 18 HD3 -0.40 0.24 0.23 -0.04 3.65 3.68 2k9iA1 GLN 19 H 0.07 0.21 0.21 -0.55 8.47 8.41 2k9iA1 GLN 19 HA 0.10 0.16 0.50 -0.75 4.36 4.36 2k9iA1 GLN 19 HB2 0.04 0.09 0.17 -0.04 2.15 2.41 2k9iA1 GLN 19 HB3 0.06 -0.04 0.19 -0.04 2.02 2.18 2k9iA1 GLN 19 HG2 0.04 0.06 0.00 -0.04 2.40 2.46 2k9iA1 GLN 19 HG3 0.07 -0.02 -0.25 -0.04 2.39 2.15 2k9iA1 GLN 19 HE21 0.11 -0.14 0.08 -0.04 6.97 6.97 2k9iA1 GLN 19 HE22 0.02 0.06 0.02 -0.04 7.69 7.74 2k9iA1 GLU 20 H 0.11 0.14 -0.01 -0.55 8.60 8.30 2k9iA1 GLU 20 HA 0.10 0.11 0.36 -0.75 4.29 4.10 2k9iA1 GLU 20 HB2 0.14 -0.00 0.03 -0.04 2.09 2.22 2k9iA1 GLU 20 HB3 0.10 0.07 0.08 -0.04 1.99 2.20 2k9iA1 GLU 20 HG2 0.07 -0.09 0.09 -0.04 2.34 2.37 2k9iA1 GLU 20 HG3 0.06 0.07 0.04 -0.04 2.34 2.48 2k9iA1 TRP 21 H 0.32 0.06 -0.92 -0.55 7.97 6.88 2k9iA1 TRP 21 HA 0.02 0.12 0.48 -0.75 4.62 4.49 2k9iA1 TRP 21 HB2 0.04 -0.10 0.04 -0.04 3.23 3.18 2k9iA1 TRP 21 HB3 0.05 0.06 -0.03 -0.04 3.23 3.27 2k9iA1 TRP 21 HD1 0.02 -0.03 -0.06 -0.04 7.22 7.10 2k9iA1 TRP 21 HE1 0.01 0.04 -0.01 -0.04 10.20 10.20 2k9iA1 TRP 21 HE3 0.02 -0.02 -0.11 -0.04 7.59 7.44 2k9iA1 TRP 21 HZ2 0.00 0.04 -0.02 -0.04 7.44 7.42 2k9iA1 TRP 21 HZ3 -0.00 -0.01 -0.07 -0.04 7.13 7.01 2k9iA1 TRP 21 HH2 -0.01 0.03 -0.03 -0.04 7.19 7.14 2k9iA1 HIS 22 H 0.37 0.59 0.02 -0.55 8.41 8.86 2k9iA1 HIS 22 HA 0.09 -0.01 0.40 -0.75 4.63 4.35 2k9iA1 HIS 22 HB2 0.13 0.06 0.11 -0.04 3.26 3.51 2k9iA1 HIS 22 HB3 0.09 0.10 0.14 -0.04 3.20 3.47 2k9iA1 HIS 22 HD2 0.03 0.04 -0.25 -0.04 6.97 6.74 2k9iA1 HIS 22 HE1 0.01 0.00 0.03 -0.04 7.75 7.74 2k9iA1 ASP 23 H 0.18 0.52 -0.32 -0.55 8.40 8.24 2k9iA1 ASP 23 HA 0.11 0.05 0.35 -0.75 4.63 4.38 2k9iA1 ASP 23 HB2 0.10 0.04 0.03 -0.04 2.71 2.84 2k9iA1 ASP 23 HB3 0.08 0.02 0.11 -0.04 2.70 2.86 2k9iA1 ARG 24 H 0.01 0.43 -0.13 -0.55 8.46 8.22 2k9iA1 ARG 24 HA -0.04 0.06 0.36 -0.75 4.34 3.97 2k9iA1 ARG 24 HB2 -0.12 0.04 0.11 -0.04 1.90 1.89 2k9iA1 ARG 24 HB3 -0.06 -0.02 0.08 -0.04 1.80 1.76 2k9iA1 ARG 24 HG2 0.02 0.39 0.24 -0.04 1.67 2.28 2k9iA1 ARG 24 HG3 -0.00 -0.03 0.07 -0.04 1.67 1.66 2k9iA1 ARG 24 HD2 -0.01 0.00 0.03 -0.04 3.22 3.20 2k9iA1 ARG 24 HD3 0.01 -0.06 -0.06 -0.04 3.22 3.07 2k9iA1 LEU 25 H -0.15 0.53 -0.16 -0.55 8.37 8.04 2k9iA1 LEU 25 HA -0.20 0.06 0.44 -0.75 4.35 3.89 2k9iA1 LEU 25 HB2 -0.23 0.23 0.15 -0.04 1.64 1.75 2k9iA1 LEU 25 HB3 -0.23 -0.10 -0.04 -0.04 1.64 1.23 2k9iA1 LEU 25 HG -0.58 -0.04 -0.04 -0.04 1.64 0.95 2k9iA1 LEU 25 HD13 -0.31 -0.01 -0.02 -0.04 0.93 0.56 2k9iA1 LEU 25 HD23 -0.73 0.03 0.01 -0.04 0.89 0.16 2k9iA1 MET 26 H -0.16 0.54 -0.16 -0.55 8.47 8.14 2k9iA1 MET 26 HA -0.13 -0.04 0.44 -0.75 4.52 4.04 2k9iA1 MET 26 HB2 -0.09 0.21 0.17 -0.04 2.15 2.40 2k9iA1 MET 26 HB3 -0.07 -0.01 0.06 -0.04 2.03 1.97 2k9iA1 MET 26 HG2 -0.56 0.07 0.16 -0.04 2.63 2.26 2k9iA1 MET 26 HG3 -0.32 0.01 0.07 -0.04 2.56 2.27 2k9iA1 MET 26 HE3 -0.04 0.05 0.08 -0.04 2.10 2.15 2k9iA1 GLU 27 H -0.06 0.33 -0.40 -0.55 8.60 7.93 2k9iA1 GLU 27 HA -0.03 0.06 0.51 -0.75 4.29 4.08 2k9iA1 GLU 27 HB2 -0.02 0.10 0.15 -0.04 2.09 2.28 2k9iA1 GLU 27 HB3 -0.04 0.10 0.19 -0.04 1.99 2.20 2k9iA1 GLU 27 HG2 -0.02 -0.01 0.01 -0.04 2.34 2.27 2k9iA1 GLU 27 HG3 -0.02 -0.02 -0.10 -0.04 2.34 2.16 2k9iA1 ILE 28 H -0.07 0.56 -0.02 -0.55 8.25 8.17 2k9iA1 ILE 28 HA -0.05 0.04 0.46 -0.75 4.18 3.88 2k9iA1 ILE 28 HB -0.09 0.09 0.11 -0.04 1.89 1.96 2k9iA1 ILE 28 HG12 -0.05 -0.03 0.05 -0.04 1.49 1.41 2k9iA1 ILE 28 HG13 -0.07 0.23 0.17 -0.04 1.21 1.49 2k9iA1 ILE 28 HG23 -0.06 -0.01 -0.04 -0.04 0.93 0.78 2k9iA1 ILE 28 HD13 -0.09 -0.02 -0.01 -0.04 0.88 0.71 2k9iA1 ALA 29 H -0.08 0.42 -0.41 -0.55 8.40 7.80 2k9iA1 ALA 29 HA -0.06 -0.03 0.31 -0.75 4.34 3.81 2k9iA1 ALA 29 HB3 -0.08 0.10 -0.08 -0.04 1.41 1.31 2k9iA1 LYS 30 H -0.04 0.39 -0.45 -0.55 8.42 7.77 2k9iA1 LYS 30 HA -0.02 0.06 0.55 -0.75 4.32 4.15 2k9iA1 LYS 30 HB2 -0.02 0.17 0.20 -0.04 1.87 2.18 2k9iA1 LYS 30 HB3 -0.02 -0.06 0.07 -0.04 1.79 1.75 2k9iA1 LYS 30 HG2 -0.03 0.43 0.19 -0.04 1.46 2.01 2k9iA1 LYS 30 HG3 -0.01 -0.08 0.06 -0.04 1.46 1.39 2k9iA1 LYS 30 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.66 2k9iA1 LYS 30 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 2k9iA1 LYS 30 HE2 -0.00 -0.03 -0.00 -0.04 2.99 2.91 2k9iA1 LYS 30 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.92 2k9iA1 GLU 31 H -0.03 0.32 -0.11 -0.55 8.60 8.24 2k9iA1 GLU 31 HA -0.02 0.04 0.50 -0.75 4.29 4.06 2k9iA1 GLU 31 HB2 -0.02 -0.03 0.15 -0.04 2.09 2.14 2k9iA1 GLU 31 HB3 -0.03 0.17 0.16 -0.04 1.99 2.26 2k9iA1 GLU 31 HG2 -0.02 0.02 -0.08 -0.04 2.34 2.22 2k9iA1 GLU 31 HG3 -0.02 -0.03 0.08 -0.04 2.34 2.34 2k9iA1 LYS 32 H -0.03 0.27 -0.40 -0.55 8.42 7.71 2k9iA1 LYS 32 HA -0.02 0.14 0.61 -0.75 4.32 4.29 2k9iA1 LYS 32 HB2 -0.04 0.05 0.05 -0.04 1.87 1.89 2k9iA1 LYS 32 HB3 -0.03 -0.05 0.00 -0.04 1.79 1.68 2k9iA1 LYS 32 HG2 -0.03 -0.06 -0.05 -0.04 1.46 1.27 2k9iA1 LYS 32 HG3 -0.02 0.00 -0.00 -0.04 1.46 1.40 2k9iA1 LYS 32 HD2 -0.02 0.07 -0.42 -0.04 1.69 1.28 2k9iA1 LYS 32 HD3 -0.03 0.12 -0.07 -0.04 1.68 1.66 2k9iA1 LYS 32 HE2 -0.03 -0.04 -0.05 -0.04 2.99 2.83 2k9iA1 LYS 32 HE3 -0.02 -0.00 -0.05 -0.04 2.99 2.88 2k9iA1 ASN 33 H -0.02 0.19 -0.45 -0.55 8.53 7.69 2k9iA1 ASN 33 HA -0.02 0.03 0.34 -0.75 4.76 4.36 2k9iA1 ASN 33 HB2 -0.01 0.01 -0.14 -0.04 2.88 2.70 2k9iA1 ASN 33 HB3 -0.01 0.14 0.16 -0.04 2.79 3.03 2k9iA1 ASN 33 HD21 -0.01 0.06 0.05 -0.04 7.03 7.08 2k9iA1 ASN 33 HD22 -0.01 -0.06 0.04 -0.04 7.74 7.66 2k9iA1 LEU 34 H -0.03 0.72 0.08 -0.55 8.37 8.60 2k9iA1 LEU 34 HA -0.02 0.15 0.83 -0.75 4.35 4.55 2k9iA1 LEU 34 HB2 -0.04 -0.04 -0.07 -0.04 1.64 1.45 2k9iA1 LEU 34 HB3 -0.03 -0.13 0.10 -0.04 1.64 1.53 2k9iA1 LEU 34 HG -0.02 0.31 -0.48 -0.04 1.64 1.41 2k9iA1 LEU 34 HD13 -0.02 -0.03 -0.09 -0.04 0.93 0.75 2k9iA1 LEU 34 HD23 -0.02 0.02 0.02 -0.04 0.89 0.86 2k9iA1 THR 35 H -0.03 0.12 0.18 -0.55 8.28 8.00 2k9iA1 THR 35 HA -0.05 0.32 0.94 -0.75 4.39 4.85 2k9iA1 THR 35 HB -0.03 -0.09 0.17 -0.04 4.32 4.33 2k9iA1 THR 35 HG23 -0.02 0.06 -0.04 -0.04 1.22 1.19 2k9iA1 LEU 36 H -0.10 0.25 0.12 -0.55 8.37 8.10 2k9iA1 LEU 36 HA -0.11 0.13 0.30 -0.75 4.35 3.92 2k9iA1 LEU 36 HB2 -0.15 0.03 0.02 -0.04 1.64 1.51 2k9iA1 LEU 36 HB3 -0.23 0.07 0.06 -0.04 1.64 1.49 2k9iA1 LEU 36 HG -0.03 0.03 -0.28 -0.04 1.64 1.32 2k9iA1 LEU 36 HD13 -0.14 0.03 -0.02 -0.04 0.93 0.76 2k9iA1 LEU 36 HD23 -0.09 -0.05 0.08 -0.04 0.89 0.79 2k9iA1 SER 37 H -0.04 0.10 -0.24 -0.55 8.46 7.73 2k9iA1 SER 37 HA -0.00 0.09 0.42 -0.75 4.49 4.24 2k9iA1 SER 37 HB2 -0.01 0.00 0.03 -0.04 3.95 3.93 2k9iA1 SER 37 HB3 -0.01 0.09 0.05 -0.04 3.93 4.02 2k9iA1 ASP 38 H -0.03 0.16 -0.30 -0.55 8.40 7.69 2k9iA1 ASP 38 HA -0.01 0.10 0.45 -0.75 4.63 4.40 2k9iA1 ASP 38 HB2 -0.03 0.13 0.15 -0.04 2.71 2.92 2k9iA1 ASP 38 HB3 -0.02 0.07 0.05 -0.04 2.70 2.76 2k9iA1 VAL 39 H -0.05 0.32 -0.18 -0.55 8.24 7.79 2k9iA1 VAL 39 HA -0.04 0.08 0.34 -0.75 4.13 3.75 2k9iA1 VAL 39 HB -0.10 0.06 0.08 -0.04 2.12 2.12 2k9iA1 VAL 39 HG13 -0.10 0.00 -0.07 -0.04 0.97 0.75 2k9iA1 VAL 39 HG23 -0.07 0.06 -0.09 -0.04 0.95 0.80 2k9iA1 CYS 40 H -0.03 0.54 -0.22 -0.55 8.50 8.24 2k9iA1 CYS 40 HA -0.00 0.04 0.47 -0.75 4.58 4.33 2k9iA1 CYS 40 HB2 0.02 0.11 0.11 -0.04 2.97 3.17 2k9iA1 CYS 40 HB3 0.02 0.04 0.09 -0.04 2.97 3.08 2k9iA1 ARG 41 H -0.00 0.54 0.01 -0.55 8.46 8.45 2k9iA1 ARG 41 HA 0.00 0.00 0.52 -0.75 4.34 4.10 2k9iA1 ARG 41 HB2 -0.00 0.01 0.16 -0.04 1.90 2.03 2k9iA1 ARG 41 HB3 -0.01 0.17 0.22 -0.04 1.80 2.14 2k9iA1 ARG 41 HG2 0.00 -0.06 0.03 -0.04 1.67 1.60 2k9iA1 ARG 41 HG3 -0.00 0.01 0.02 -0.04 1.67 1.66 2k9iA1 ARG 41 HD2 -0.00 0.01 -0.03 -0.04 3.22 3.15 2k9iA1 ARG 41 HD3 0.00 0.02 -0.55 -0.04 3.22 2.65 2k9iA1 LEU 42 H -0.01 0.61 -0.24 -0.55 8.37 8.18 2k9iA1 LEU 42 HA 0.01 0.02 0.41 -0.75 4.35 4.04 2k9iA1 LEU 42 HB2 -0.02 0.08 0.14 -0.04 1.64 1.81 2k9iA1 LEU 42 HB3 -0.01 -0.05 0.05 -0.04 1.64 1.60 2k9iA1 LEU 42 HG -0.01 0.24 0.04 -0.04 1.64 1.87 2k9iA1 LEU 42 HD13 -0.02 -0.03 -0.10 -0.04 0.93 0.74 2k9iA1 LEU 42 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 2k9iA1 ALA 43 H 0.00 0.31 -0.53 -0.55 8.40 7.64 2k9iA1 ALA 43 HA 0.03 0.03 0.41 -0.75 4.34 4.06 2k9iA1 ALA 43 HB3 0.01 0.06 0.16 -0.04 1.41 1.60 2k9iA1 ILE 44 H 0.01 0.52 0.01 -0.55 8.25 8.24 2k9iA1 ILE 44 HA 0.06 0.03 0.49 -0.75 4.18 4.01 2k9iA1 ILE 44 HB 0.01 -0.02 0.01 -0.04 1.89 1.85 2k9iA1 ILE 44 HG12 -0.01 0.20 0.20 -0.04 1.49 1.85 2k9iA1 ILE 44 HG13 0.01 0.17 0.12 -0.04 1.21 1.47 2k9iA1 ILE 44 HG23 -0.15 -0.01 0.02 -0.04 0.93 0.76 2k9iA1 ILE 44 HD13 -0.01 -0.03 0.00 -0.04 0.88 0.80 2k9iA1 LYS 45 H 0.04 0.39 -0.36 -0.55 8.42 7.94 2k9iA1 LYS 45 HA 0.05 0.03 0.48 -0.75 4.32 4.12 2k9iA1 LYS 45 HB2 0.02 0.07 0.12 -0.04 1.87 2.04 2k9iA1 LYS 45 HB3 0.03 0.16 0.15 -0.04 1.79 2.08 2k9iA1 LYS 45 HG2 0.02 0.00 -0.00 -0.04 1.46 1.43 2k9iA1 LYS 45 HG3 0.02 0.00 -0.17 -0.04 1.46 1.28 2k9iA1 LYS 45 HD2 0.03 -0.06 0.13 -0.04 1.69 1.75 2k9iA1 LYS 45 HD3 0.02 0.00 0.03 -0.04 1.68 1.69 2k9iA1 LYS 45 HE2 0.02 -0.00 0.00 -0.04 2.99 2.96 2k9iA1 LYS 45 HE3 0.01 0.01 -0.01 -0.04 2.99 2.97 2k9iA1 GLU 46 H 0.06 0.49 -0.15 -0.55 8.60 8.45 2k9iA1 GLU 46 HA 0.04 0.06 0.52 -0.75 4.29 4.16 2k9iA1 GLU 46 HB2 0.03 0.03 0.12 -0.04 2.09 2.23 2k9iA1 GLU 46 HB3 0.06 0.09 0.09 -0.04 1.99 2.19 2k9iA1 GLU 46 HG2 0.05 -0.02 -0.05 -0.04 2.34 2.27 2k9iA1 GLU 46 HG3 0.03 -0.01 0.05 -0.04 2.34 2.37 2k9iA1 TYR 47 H 0.16 0.36 -0.33 -0.55 8.29 7.93 2k9iA1 TYR 47 HA 0.05 0.02 0.43 -0.75 4.56 4.31 2k9iA1 TYR 47 HB2 -0.02 0.08 0.10 -0.04 3.06 3.17 2k9iA1 TYR 47 HB3 -0.03 0.08 0.25 -0.04 2.98 3.24 2k9iA1 TYR 47 HD2 -0.10 0.03 -0.09 -0.04 7.15 6.95 2k9iA1 TYR 47 HE2 -0.22 -0.01 -0.03 -0.04 6.85 6.55 2k9iA1 LEU 48 H 0.15 0.66 -0.16 -0.55 8.37 8.47 2k9iA1 LEU 48 HA 0.04 -0.00 0.47 -0.75 4.35 4.10 2k9iA1 LEU 48 HB2 0.06 0.15 0.20 -0.04 1.64 2.01 2k9iA1 LEU 48 HB3 0.05 -0.08 0.04 -0.04 1.64 1.60 2k9iA1 LEU 48 HG 0.13 0.38 0.14 -0.04 1.64 2.25 2k9iA1 LEU 48 HD13 0.05 -0.03 -0.00 -0.04 0.93 0.91 2k9iA1 LEU 48 HD23 0.13 -0.04 -0.01 -0.04 0.89 0.94 2k9iA1 ASP 49 H 0.04 0.45 -0.06 -0.55 8.40 8.28 2k9iA1 ASP 49 HA 0.01 0.11 0.39 -0.75 4.63 4.38 2k9iA1 ASP 49 HB2 0.03 0.02 0.17 -0.04 2.71 2.88 2k9iA1 ASP 49 HB3 0.01 -0.02 0.01 -0.04 2.70 2.66 2k9iA1 ASN 50 H 0.02 0.32 -0.56 -0.55 8.53 7.77 2k9iA1 ASN 50 HA -0.01 0.06 0.60 -0.75 4.76 4.66 2k9iA1 ASN 50 HB2 0.04 0.10 0.10 -0.04 2.88 3.07 2k9iA1 ASN 50 HB3 0.09 0.02 0.12 -0.04 2.79 2.98 2k9iA1 ASN 50 HD21 0.04 0.00 -0.03 -0.04 7.03 7.00 2k9iA1 ASN 50 HD22 0.00 -0.06 -0.02 -0.04 7.74 7.63 2k9iA1 HIS 51 H 0.01 0.49 -0.02 -0.55 8.41 8.34 2k9iA1 HIS 51 HA -0.14 0.06 0.51 -0.75 4.63 4.31 2k9iA1 HIS 51 HB2 -0.42 0.18 0.18 -0.04 3.26 3.16 2k9iA1 HIS 51 HB3 -0.21 -0.10 0.10 -0.04 3.20 2.94 2k9iA1 HIS 51 HD2 -0.40 0.03 0.02 -0.04 6.97 6.57 2k9iA1 HIS 51 HE1 -0.02 -0.04 0.00 -0.04 7.75 7.64 2k9iA1 ASP 52 H 0.00 0.61 -0.13 -0.55 8.40 8.33 2k9iA1 ASP 52 HA -0.00 0.07 0.71 -0.75 4.63 4.65 2k9iA1 ASP 52 HB2 0.02 0.05 -0.03 -0.04 2.71 2.71 2k9iA1 ASP 52 HB3 0.02 0.08 0.10 -0.04 2.70 2.85 2k9iA1 LYS 53 H -0.01 0.12 0.10 -0.55 8.42 8.08 2k9iA1 LYS 53 HA -0.00 0.32 0.68 -0.75 4.32 4.57 2k9iA1 LYS 53 HB2 -0.01 -0.05 0.01 -0.04 1.87 1.78 2k9iA1 LYS 53 HB3 -0.01 0.02 0.11 -0.04 1.79 1.88 2k9iA1 LYS 53 HG2 -0.02 -0.05 -0.12 -0.04 1.46 1.23 2k9iA1 LYS 53 HG3 -0.02 -0.03 -0.02 -0.04 1.46 1.35 2k9iA1 LYS 53 HD2 -0.01 0.23 -0.29 -0.04 1.69 1.57 2k9iA1 LYS 53 HD3 -0.03 0.06 -0.08 -0.04 1.68 1.59 2k9iA1 LYS 53 HE2 -0.01 -0.04 0.05 -0.04 2.99 2.95 2k9iA1 LYS 53 HE3 -0.01 0.04 0.02 -0.04 2.99 3.00 2k9iA1 GLN 54 H 0.00 -0.07 -0.11 -0.55 8.47 7.75 2k9iA1 GLN 54 HA 0.00 0.18 0.58 -0.75 4.36 4.37 2k9iA1 GLN 54 HB2 0.01 -0.11 0.03 -0.04 2.15 2.04 2k9iA1 GLN 54 HB3 0.01 0.05 -0.03 -0.04 2.02 2.00 2k9iA1 GLN 54 HG2 0.00 0.07 -0.03 -0.04 2.40 2.40 2k9iA1 GLN 54 HG3 0.00 -0.12 0.06 -0.04 2.39 2.29 2k9iA1 GLN 54 HE21 0.01 -0.04 0.04 -0.04 6.97 6.94 2k9iA1 GLN 54 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 2k9iA1 LYS 55 H 0.01 -0.04 -0.14 -0.55 8.42 7.69 2k9iA1 LYS 55 HA 0.01 -0.04 0.24 -0.75 4.32 3.77 2k9iA1 LYS 55 HB2 0.01 0.23 -0.24 -0.04 1.87 1.82 2k9iA1 LYS 55 HB3 0.01 -0.01 0.06 -0.04 1.79 1.81 2k9iA1 LYS 55 HG2 0.01 -0.04 -0.08 -0.04 1.46 1.32 2k9iA1 LYS 55 HG3 0.01 0.03 -0.21 -0.04 1.46 1.25 2k9iA1 LYS 55 HD2 0.01 0.08 -0.01 -0.04 1.69 1.72 2k9iA1 LYS 55 HD3 0.00 0.09 -0.38 -0.04 1.68 1.36 2k9iA1 LYS 55 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 2k9iA1 LYS 55 HE3 0.01 0.03 -0.07 -0.04 2.99 2.91 2k9iA1 LYS 56 H 0.01 -0.00 -0.09 -0.55 8.42 7.79 2k9iA1 LYS 56 HA 0.01 0.27 0.40 -0.75 4.32 4.24 2k9iA1 LYS 56 HB2 0.01 -0.03 0.03 -0.04 1.87 1.85 2k9iA1 LYS 56 HB3 0.01 0.03 0.02 -0.04 1.79 1.81 2k9iA1 LYS 56 HG2 0.01 0.09 -0.13 -0.04 1.46 1.39 2k9iA1 LYS 56 HG3 0.01 -0.10 -0.21 -0.04 1.46 1.12 2k9iA1 LYS 56 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 2k9iA1 LYS 56 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 2k9iA1 LYS 56 HE2 0.01 0.04 -0.05 -0.04 2.99 2.95 2k9iA1 LYS 56 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.88