============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 3 1.040 -0.090 -1.969 -4.058 -99.200 -91.000 TRP6 3 1.020 -0.862 -0.331 -5.618 -99.200 -91.000 TYR 10 0.840 -0.630 1.212 5.250 -99.200 -91.000 TYR 12 0.840 -3.303 -4.219 0.730 -99.200 -91.000 PHE 29 1.000 -3.801 -0.044 -2.645 -99.200 -91.000 TRP 36 1.040 -7.817 -1.057 2.430 -99.200 -91.000 TRP6 36 1.020 -5.840 0.236 2.031 -99.200 -91.000 PHE 48 1.000 -1.941 3.130 0.420 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qcvA2 ALA 1 HA 0.02 -0.00 0.22 -0.75 4.34 3.81 1qcvA2 ALA 1 HB3 0.09 -0.02 0.03 -0.04 1.41 1.47 1qcvA2 LYS 2 H -0.00 0.13 0.19 -0.55 8.42 8.18 1qcvA2 LYS 2 HA 0.20 0.19 1.04 -0.75 4.32 5.00 1qcvA2 LYS 2 HB2 0.01 0.01 0.03 -0.04 1.87 1.87 1qcvA2 LYS 2 HB3 0.06 0.01 0.04 -0.04 1.79 1.86 1qcvA2 LYS 2 HG2 0.01 -0.04 -0.03 -0.04 1.46 1.35 1qcvA2 LYS 2 HG3 0.02 0.09 -0.36 -0.04 1.46 1.16 1qcvA2 LYS 2 HD2 -0.01 0.02 -0.07 -0.04 1.69 1.59 1qcvA2 LYS 2 HD3 -0.01 0.02 -0.05 -0.04 1.68 1.60 1qcvA2 LYS 2 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.87 1qcvA2 LYS 2 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.88 1qcvA2 TRP 3 H 0.31 0.22 0.25 -0.55 7.97 8.21 1qcvA2 TRP 3 HA -0.03 0.20 0.87 -0.75 4.62 4.91 1qcvA2 TRP 3 HB2 0.04 -0.08 0.13 -0.04 3.23 3.28 1qcvA2 TRP 3 HB3 -0.14 0.00 -0.04 -0.04 3.23 3.01 1qcvA2 TRP 3 HD1 0.09 -0.08 -0.53 -0.04 7.22 6.66 1qcvA2 TRP 3 HE1 0.05 -0.05 -0.05 -0.04 10.20 10.11 1qcvA2 TRP 3 HE3 -0.45 -0.08 -0.24 -0.04 7.59 6.78 1qcvA2 TRP 3 HZ2 0.03 -0.02 -0.04 -0.04 7.44 7.37 1qcvA2 TRP 3 HZ3 -0.09 0.18 -0.33 -0.04 7.13 6.84 1qcvA2 TRP 3 HH2 0.03 0.05 -0.06 -0.04 7.19 7.17 1qcvA2 VAL 4 H 0.07 0.98 0.40 -0.55 8.24 9.14 1qcvA2 VAL 4 HA 0.15 0.34 1.06 -0.75 4.13 4.93 1qcvA2 VAL 4 HB 0.01 -0.02 -0.07 -0.04 2.12 2.00 1qcvA2 VAL 4 HG13 -0.04 0.06 0.08 -0.04 0.97 1.03 1qcvA2 VAL 4 HG23 0.01 -0.02 -0.12 -0.04 0.95 0.79 1qcvA2 LEU 5 H 0.07 0.58 0.08 -0.55 8.37 8.55 1qcvA2 LEU 5 HA -0.37 0.22 0.78 -0.75 4.35 4.23 1qcvA2 LEU 5 HB2 -0.04 0.14 0.13 -0.04 1.64 1.83 1qcvA2 LEU 5 HB3 -0.13 -0.26 0.25 -0.04 1.64 1.46 1qcvA2 LEU 5 HG -2.85 0.02 -0.09 -0.04 1.64 -1.33 1qcvA2 LEU 5 HD13 -0.15 0.01 -0.06 -0.04 0.93 0.69 1qcvA2 LEU 5 HD23 -0.33 0.04 0.02 -0.04 0.89 0.58 1qcvA2 LYS 6 H -0.06 0.38 0.12 -0.55 8.42 8.30 1qcvA2 LYS 6 HA -0.02 0.05 0.27 -0.75 4.32 3.87 1qcvA2 LYS 6 HB2 -0.02 0.04 0.07 -0.04 1.87 1.91 1qcvA2 LYS 6 HB3 -0.01 0.02 0.03 -0.04 1.79 1.78 1qcvA2 LYS 6 HG2 -0.02 0.04 0.03 -0.04 1.46 1.46 1qcvA2 LYS 6 HG3 -0.01 0.03 0.01 -0.04 1.46 1.45 1qcvA2 LYS 6 HD2 -0.02 -0.00 0.00 -0.04 1.69 1.63 1qcvA2 LYS 6 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.62 1qcvA2 LYS 6 HE2 -0.03 0.00 -0.05 -0.04 2.99 2.88 1qcvA2 LYS 6 HE3 -0.04 0.02 -0.01 -0.04 2.99 2.92 1qcvA2 ILE 7 H -0.07 0.04 -0.55 -0.55 8.25 7.12 1qcvA2 ILE 7 HA -0.02 0.11 0.50 -0.75 4.18 4.02 1qcvA2 ILE 7 HB -0.06 -0.01 0.00 -0.04 1.89 1.78 1qcvA2 ILE 7 HG12 -0.01 0.01 -0.01 -0.04 1.49 1.43 1qcvA2 ILE 7 HG13 -0.03 -0.08 -0.01 -0.04 1.21 1.04 1qcvA2 ILE 7 HG23 -0.02 0.01 0.05 -0.04 0.93 0.94 1qcvA2 ILE 7 HD13 -0.01 0.01 0.04 -0.04 0.88 0.88 1qcvA2 THR 8 H -0.03 0.50 -0.16 -0.55 8.28 8.04 1qcvA2 THR 8 HA 0.01 0.18 0.73 -0.75 4.39 4.56 1qcvA2 THR 8 HB 0.04 -0.04 0.02 -0.04 4.32 4.30 1qcvA2 THR 8 HG23 -0.02 0.05 -0.28 -0.04 1.22 0.93 1qcvA2 GLY 9 H 0.02 0.38 0.32 -0.55 8.43 8.61 1qcvA2 GLY 9 HA2 0.03 -0.00 0.29 -0.51 4.01 3.81 1qcvA2 GLY 9 HA3 0.04 0.21 0.86 -0.51 4.01 4.62 1qcvA2 TYR 10 H 0.20 0.01 -0.06 -0.55 8.29 7.89 1qcvA2 TYR 10 HA 0.11 0.06 0.35 -0.75 4.56 4.32 1qcvA2 TYR 10 HB2 0.11 0.04 0.08 -0.04 3.06 3.25 1qcvA2 TYR 10 HB3 0.10 -0.05 0.11 -0.04 2.98 3.10 1qcvA2 TYR 10 HD2 0.38 -0.03 -0.13 -0.04 7.15 7.32 1qcvA2 TYR 10 HE2 0.60 -0.01 -0.11 -0.04 6.85 7.29 1qcvA2 ILE 11 H -0.63 0.13 0.21 -0.55 8.25 7.42 1qcvA2 ILE 11 HA 0.06 0.48 1.13 -0.75 4.18 5.11 1qcvA2 ILE 11 HB -0.11 -0.08 0.13 -0.04 1.89 1.80 1qcvA2 ILE 11 HG12 -0.03 0.02 -0.24 -0.04 1.49 1.20 1qcvA2 ILE 11 HG13 -0.01 -0.05 -0.04 -0.04 1.21 1.07 1qcvA2 ILE 11 HG23 0.03 0.01 -0.06 -0.04 0.93 0.87 1qcvA2 ILE 11 HD13 0.05 0.11 -0.03 -0.04 0.88 0.97 1qcvA2 TYR 12 H 0.36 0.38 0.24 -0.55 8.29 8.72 1qcvA2 TYR 12 HA 0.13 0.14 0.76 -0.75 4.56 4.83 1qcvA2 TYR 12 HB2 0.40 0.03 0.03 -0.04 3.06 3.49 1qcvA2 TYR 12 HB3 0.16 -0.05 0.21 -0.04 2.98 3.26 1qcvA2 TYR 12 HD2 0.19 -0.07 0.01 -0.04 7.15 7.23 1qcvA2 TYR 12 HE2 -0.13 -0.05 -0.12 -0.04 6.85 6.52 1qcvA2 ASP 13 H -0.19 0.26 0.18 -0.55 8.40 8.11 1qcvA2 ASP 13 HA -0.10 0.14 0.63 -0.75 4.63 4.54 1qcvA2 ASP 13 HB2 -0.08 0.09 0.13 -0.04 2.71 2.81 1qcvA2 ASP 13 HB3 -0.14 -0.01 0.26 -0.04 2.70 2.77 1qcvA2 GLU 14 H -0.15 0.50 0.36 -0.55 8.60 8.77 1qcvA2 GLU 14 HA -0.47 0.06 0.36 -0.75 4.29 3.48 1qcvA2 GLU 14 HB2 0.32 -0.09 0.13 -0.04 2.09 2.42 1qcvA2 GLU 14 HB3 0.12 0.37 0.12 -0.04 1.99 2.56 1qcvA2 GLU 14 HG2 0.08 -0.04 -0.28 -0.04 2.34 2.06 1qcvA2 GLU 14 HG3 0.25 -0.24 0.14 -0.04 2.34 2.46 1qcvA2 ASP 15 H -0.08 0.10 -0.49 -0.55 8.40 7.38 1qcvA2 ASP 15 HA -0.02 0.08 0.37 -0.75 4.63 4.31 1qcvA2 ASP 15 HB2 -0.04 -0.08 0.03 -0.04 2.71 2.57 1qcvA2 ASP 15 HB3 -0.02 0.00 0.01 -0.04 2.70 2.65 1qcvA2 ALA 16 H -0.13 0.46 -0.15 -0.55 8.40 8.02 1qcvA2 ALA 16 HA -0.03 0.18 0.83 -0.75 4.34 4.57 1qcvA2 ALA 16 HB3 -0.05 -0.02 0.02 -0.04 1.41 1.32 1qcvA2 GLY 17 H -0.27 0.83 0.18 -0.55 8.43 8.61 1qcvA2 GLY 17 HA2 -0.16 0.02 0.28 -0.51 4.01 3.64 1qcvA2 GLY 17 HA3 0.02 0.32 0.81 -0.51 4.01 4.64 1qcvA2 ASP 18 H 0.11 0.33 -0.16 -0.55 8.40 8.13 1qcvA2 ASP 18 HA 0.19 0.08 0.45 -0.75 4.63 4.59 1qcvA2 ASP 18 HB2 0.68 0.17 -0.55 -0.04 2.71 2.98 1qcvA2 ASP 18 HB3 0.45 -0.03 0.01 -0.04 2.70 3.09 1qcvA2 PRO 19 HA 0.06 0.14 0.43 -0.51 4.44 4.57 1qcvA2 PRO 19 HB2 0.04 0.07 0.02 -0.04 2.28 2.37 1qcvA2 PRO 19 HB3 0.04 0.08 0.11 -0.04 2.02 2.21 1qcvA2 PRO 19 HG2 0.06 0.02 0.05 -0.04 2.03 2.12 1qcvA2 PRO 19 HG3 0.04 0.09 0.04 -0.04 2.03 2.15 1qcvA2 PRO 19 HD2 0.09 0.10 0.12 -0.04 3.68 3.95 1qcvA2 PRO 19 HD3 0.05 0.19 -0.01 -0.04 3.65 3.83 1qcvA2 ASP 20 H 0.11 0.05 -0.32 -0.55 8.40 7.69 1qcvA2 ASP 20 HA 0.04 0.15 0.51 -0.75 4.63 4.58 1qcvA2 ASP 20 HB2 0.10 -0.05 0.09 -0.04 2.71 2.81 1qcvA2 ASP 20 HB3 0.07 0.04 -0.04 -0.04 2.70 2.73 1qcvA2 ASN 21 H 0.13 0.01 -0.27 -0.55 8.53 7.85 1qcvA2 ASN 21 HA -0.03 0.16 0.56 -0.75 4.76 4.69 1qcvA2 ASN 21 HB2 0.25 -0.04 -0.01 -0.04 2.88 3.05 1qcvA2 ASN 21 HB3 -0.00 0.04 0.01 -0.04 2.79 2.79 1qcvA2 ASN 21 HD21 -0.21 0.08 0.02 -0.04 7.03 6.89 1qcvA2 ASN 21 HD22 -0.33 0.03 -0.02 -0.04 7.74 7.38 1qcvA2 GLY 22 H 0.07 0.06 -0.64 -0.55 8.43 7.37 1qcvA2 GLY 22 HA2 0.05 -0.00 0.28 -0.51 4.01 3.83 1qcvA2 GLY 22 HA3 0.04 0.03 0.34 -0.51 4.01 3.90 1qcvA2 ILE 23 H 0.11 0.21 -0.05 -0.55 8.25 7.96 1qcvA2 ILE 23 HA 0.08 0.20 0.79 -0.75 4.18 4.50 1qcvA2 ILE 23 HB 0.20 -0.14 -0.10 -0.04 1.89 1.81 1qcvA2 ILE 23 HG12 0.26 -0.08 -0.69 -0.04 1.49 0.94 1qcvA2 ILE 23 HG13 0.60 -0.07 -0.20 -0.04 1.21 1.50 1qcvA2 ILE 23 HG23 0.03 0.03 -0.05 -0.04 0.93 0.90 1qcvA2 ILE 23 HD13 0.22 0.08 -0.17 -0.04 0.88 0.97 1qcvA2 SER 24 H 0.03 0.08 0.04 -0.55 8.46 8.05 1qcvA2 SER 24 HA 0.02 0.08 0.32 -0.75 4.49 4.15 1qcvA2 SER 24 HB2 -0.01 -0.08 0.04 -0.04 3.95 3.86 1qcvA2 SER 24 HB3 -0.00 0.12 -0.26 -0.04 3.93 3.75 1qcvA2 PRO 25 HA 0.01 0.34 0.54 -0.51 4.44 4.82 1qcvA2 PRO 25 HB2 0.00 0.03 0.07 -0.04 2.28 2.34 1qcvA2 PRO 25 HB3 0.01 -0.01 0.14 -0.04 2.02 2.12 1qcvA2 PRO 25 HG2 0.00 0.03 0.15 -0.04 2.03 2.17 1qcvA2 PRO 25 HG3 0.01 -0.00 0.10 -0.04 2.03 2.10 1qcvA2 PRO 25 HD2 0.01 0.05 0.16 -0.04 3.68 3.85 1qcvA2 PRO 25 HD3 0.01 0.14 0.18 -0.04 3.65 3.94 1qcvA2 GLY 26 H -0.01 0.21 -0.39 -0.55 8.43 7.68 1qcvA2 GLY 26 HA2 -0.02 0.27 0.18 -0.51 4.01 3.93 1qcvA2 GLY 26 HA3 -0.00 0.04 0.54 -0.51 4.01 4.08 1qcvA2 THR 27 H 0.02 0.14 -0.04 -0.55 8.28 7.85 1qcvA2 THR 27 HA -0.01 0.15 0.78 -0.75 4.39 4.55 1qcvA2 THR 27 HB 0.06 -0.02 -0.01 -0.04 4.32 4.31 1qcvA2 THR 27 HG23 -0.14 -0.03 -0.26 -0.04 1.22 0.76 1qcvA2 LYS 28 H -0.01 0.19 0.04 -0.55 8.42 8.08 1qcvA2 LYS 28 HA 0.10 0.07 0.37 -0.75 4.32 4.11 1qcvA2 LYS 28 HB2 -0.03 -0.02 0.15 -0.04 1.87 1.93 1qcvA2 LYS 28 HB3 0.05 -0.03 0.05 -0.04 1.79 1.82 1qcvA2 LYS 28 HG2 0.01 0.06 0.06 -0.04 1.46 1.55 1qcvA2 LYS 28 HG3 0.03 0.03 0.02 -0.04 1.46 1.50 1qcvA2 LYS 28 HD2 0.11 -0.04 -0.00 -0.04 1.69 1.71 1qcvA2 LYS 28 HD3 0.06 0.06 -0.15 -0.04 1.68 1.61 1qcvA2 LYS 28 HE2 0.04 0.05 -0.04 -0.04 2.99 2.99 1qcvA2 LYS 28 HE3 0.05 -0.02 -0.01 -0.04 2.99 2.96 1qcvA2 PHE 29 H 0.10 0.18 0.19 -0.55 8.34 8.26 1qcvA2 PHE 29 HA -1.15 0.09 0.31 -0.75 4.62 3.11 1qcvA2 PHE 29 HB2 -1.11 0.03 0.10 -0.04 3.15 2.14 1qcvA2 PHE 29 HB3 -1.77 -0.05 0.03 -0.04 3.06 1.23 1qcvA2 PHE 29 HD2 -1.80 -0.02 -0.24 -0.04 7.28 5.18 1qcvA2 PHE 29 HE2 -1.27 0.07 -0.07 -0.04 7.38 6.07 1qcvA2 PHE 29 HZ -0.51 0.05 0.11 -0.04 7.32 6.92 1qcvA2 GLU 30 H -0.10 -0.01 -0.45 -0.55 8.60 7.49 1qcvA2 GLU 30 HA -0.18 0.11 0.36 -0.75 4.29 3.83 1qcvA2 GLU 30 HB2 0.03 0.04 0.01 -0.04 2.09 2.13 1qcvA2 GLU 30 HB3 0.16 -0.04 0.02 -0.04 1.99 2.10 1qcvA2 GLU 30 HG2 -0.02 -0.18 -0.11 -0.04 2.34 2.00 1qcvA2 GLU 30 HG3 0.01 0.06 -0.17 -0.04 2.34 2.20 1qcvA2 GLU 31 H -0.20 0.39 -0.35 -0.55 8.60 7.89 1qcvA2 GLU 31 HA -0.12 0.05 0.48 -0.75 4.29 3.94 1qcvA2 GLU 31 HB2 -0.08 -0.13 0.06 -0.04 2.09 1.91 1qcvA2 GLU 31 HB3 -0.14 0.08 0.02 -0.04 1.99 1.91 1qcvA2 GLU 31 HG2 -0.09 0.00 -0.11 -0.04 2.34 2.10 1qcvA2 GLU 31 HG3 -0.07 0.00 0.06 -0.04 2.34 2.29 1qcvA2 LEU 32 H -0.50 0.19 -0.29 -0.55 8.37 7.22 1qcvA2 LEU 32 HA -0.29 -0.03 0.32 -0.75 4.35 3.60 1qcvA2 LEU 32 HB2 -1.14 0.21 0.10 -0.04 1.64 0.77 1qcvA2 LEU 32 HB3 -0.75 0.03 -0.05 -0.04 1.64 0.84 1qcvA2 LEU 32 HG -0.60 -0.02 -0.13 -0.04 1.64 0.84 1qcvA2 LEU 32 HD13 -2.20 -0.03 -0.09 -0.04 0.93 -1.43 1qcvA2 LEU 32 HD23 -0.25 -0.00 -0.03 -0.04 0.89 0.57 1qcvA2 PRO 33 HA -0.10 0.21 0.54 -0.51 4.44 4.58 1qcvA2 PRO 33 HB2 -0.04 -0.16 0.13 -0.04 2.28 2.17 1qcvA2 PRO 33 HB3 -0.06 0.11 0.13 -0.04 2.02 2.16 1qcvA2 PRO 33 HG2 -0.02 -0.04 0.02 -0.04 2.03 1.96 1qcvA2 PRO 33 HG3 -0.04 0.08 0.08 -0.04 2.03 2.11 1qcvA2 PRO 33 HD2 -0.07 0.05 0.14 -0.04 3.68 3.77 1qcvA2 PRO 33 HD3 -0.12 0.17 0.20 -0.04 3.65 3.87 1qcvA2 ASP 34 H -0.04 0.17 0.16 -0.55 8.40 8.14 1qcvA2 ASP 34 HA -0.01 0.06 0.42 -0.75 4.63 4.35 1qcvA2 ASP 34 HB2 -0.01 -0.01 0.10 -0.04 2.71 2.75 1qcvA2 ASP 34 HB3 -0.00 0.02 0.10 -0.04 2.70 2.78 1qcvA2 ASP 35 H -0.01 -0.03 -0.50 -0.55 8.40 7.32 1qcvA2 ASP 35 HA -0.01 0.04 0.30 -0.75 4.63 4.19 1qcvA2 ASP 35 HB2 -0.01 -0.06 0.05 -0.04 2.71 2.65 1qcvA2 ASP 35 HB3 0.01 0.02 -0.05 -0.04 2.70 2.65 1qcvA2 TRP 36 H 0.11 0.38 -0.61 -0.55 7.97 7.30 1qcvA2 TRP 36 HA -0.12 0.07 0.54 -0.75 4.62 4.35 1qcvA2 TRP 36 HB2 -0.25 -0.04 -0.01 -0.04 3.23 2.89 1qcvA2 TRP 36 HB3 -0.35 0.05 -0.00 -0.04 3.23 2.88 1qcvA2 TRP 36 HD1 -0.13 0.05 -0.10 -0.04 7.22 7.00 1qcvA2 TRP 36 HE1 0.03 -0.06 -0.13 -0.04 10.20 9.99 1qcvA2 TRP 36 HE3 -0.45 -0.02 -0.36 -0.04 7.59 6.71 1qcvA2 TRP 36 HZ2 0.32 -0.03 -0.09 -0.04 7.44 7.60 1qcvA2 TRP 36 HZ3 -0.79 0.07 -0.15 -0.04 7.13 6.22 1qcvA2 TRP 36 HH2 -0.13 -0.05 -0.11 -0.04 7.19 6.85 1qcvA2 VAL 37 H -0.92 0.17 0.06 -0.55 8.24 6.99 1qcvA2 VAL 37 HA -0.42 0.15 0.53 -0.75 4.13 3.64 1qcvA2 VAL 37 HB -0.12 0.17 -0.35 -0.04 2.12 1.78 1qcvA2 VAL 37 HG13 -0.20 -0.02 -0.11 -0.04 0.97 0.60 1qcvA2 VAL 37 HG23 -0.12 -0.03 -0.37 -0.04 0.95 0.39 1qcvA2 ALA 38 H -0.52 0.40 0.16 -0.55 8.40 7.91 1qcvA2 ALA 38 HA -0.54 0.07 0.47 -0.75 4.34 3.59 1qcvA2 ALA 38 HB3 -0.50 0.00 0.07 -0.04 1.41 0.94 1qcvA2 PRO 39 HA -0.12 0.12 0.38 -0.51 4.44 4.32 1qcvA2 PRO 39 HB2 -0.07 -0.00 0.04 -0.04 2.28 2.21 1qcvA2 PRO 39 HB3 -0.10 0.09 0.11 -0.04 2.02 2.07 1qcvA2 PRO 39 HG2 -0.07 -0.00 0.01 -0.04 2.03 1.93 1qcvA2 PRO 39 HG3 -0.08 0.08 0.06 -0.04 2.03 2.04 1qcvA2 PRO 39 HD2 -0.21 0.02 0.20 -0.04 3.68 3.65 1qcvA2 PRO 39 HD3 -0.22 0.24 0.21 -0.04 3.65 3.83 1qcvA2 ILE 40 H -0.16 0.04 -0.51 -0.55 8.25 7.07 1qcvA2 ILE 40 HA -0.04 0.03 0.35 -0.75 4.18 3.77 1qcvA2 ILE 40 HB -0.10 0.01 0.02 -0.04 1.89 1.78 1qcvA2 ILE 40 HG12 -0.11 -0.07 0.01 -0.04 1.49 1.28 1qcvA2 ILE 40 HG13 0.02 -0.02 0.00 -0.04 1.21 1.17 1qcvA2 ILE 40 HG23 0.00 0.01 -0.10 -0.04 0.93 0.81 1qcvA2 ILE 40 HD13 0.02 0.02 -0.04 -0.04 0.88 0.84 1qcvA2 THR 41 H -0.03 0.21 0.31 -0.55 8.28 8.21 1qcvA2 THR 41 HA -0.03 -0.04 0.33 -0.75 4.39 3.90 1qcvA2 THR 41 HB -0.02 0.24 -0.13 -0.04 4.32 4.36 1qcvA2 THR 41 HG23 -0.01 -0.01 0.13 -0.04 1.22 1.29 1qcvA2 GLY 42 H -0.06 0.10 -0.80 -0.55 8.43 7.13 1qcvA2 GLY 42 HA2 -0.07 -0.01 0.23 -0.51 4.01 3.65 1qcvA2 GLY 42 HA3 -0.04 -0.00 0.30 -0.51 4.01 3.75 1qcvA2 ALA 43 H -0.09 0.25 -0.04 -0.55 8.40 7.98 1qcvA2 ALA 43 HA 0.03 0.16 0.70 -0.75 4.34 4.47 1qcvA2 ALA 43 HB3 0.00 -0.03 -0.10 -0.04 1.41 1.24 1qcvA2 PRO 44 HA 0.06 0.26 0.50 -0.51 4.44 4.75 1qcvA2 PRO 44 HB2 0.12 -0.20 0.16 -0.04 2.28 2.32 1qcvA2 PRO 44 HB3 0.06 0.11 0.13 -0.04 2.02 2.28 1qcvA2 PRO 44 HG2 0.14 -0.09 -0.03 -0.04 2.03 2.01 1qcvA2 PRO 44 HG3 0.07 0.09 0.04 -0.04 2.03 2.18 1qcvA2 PRO 44 HD2 0.09 0.14 0.15 -0.04 3.68 4.01 1qcvA2 PRO 44 HD3 0.04 0.18 0.03 -0.04 3.65 3.87 1qcvA2 LYS 45 H 0.16 0.21 0.19 -0.55 8.42 8.43 1qcvA2 LYS 45 HA 0.53 0.14 0.58 -0.75 4.32 4.81 1qcvA2 LYS 45 HB2 -0.81 0.03 -0.01 -0.04 1.87 1.05 1qcvA2 LYS 45 HB3 0.14 0.16 -0.01 -0.04 1.79 2.03 1qcvA2 LYS 45 HG2 -0.08 0.09 -0.13 -0.04 1.46 1.30 1qcvA2 LYS 45 HG3 0.03 -0.26 0.06 -0.04 1.46 1.25 1qcvA2 LYS 45 HD2 -0.20 -0.07 -0.32 -0.04 1.69 1.05 1qcvA2 LYS 45 HD3 -0.40 0.27 -0.15 -0.04 1.68 1.36 1qcvA2 LYS 45 HE2 -0.03 -0.10 -0.07 -0.04 2.99 2.75 1qcvA2 LYS 45 HE3 -0.01 -0.06 -0.12 -0.04 2.99 2.77 1qcvA2 SER 46 H 0.18 0.06 0.00 -0.55 8.46 8.15 1qcvA2 SER 46 HA 0.21 0.13 0.43 -0.75 4.49 4.50 1qcvA2 SER 46 HB2 0.09 0.00 0.10 -0.04 3.95 4.10 1qcvA2 SER 46 HB3 0.12 -0.00 0.02 -0.04 3.93 4.02 1qcvA2 GLU 47 H 0.35 0.07 -0.73 -0.55 8.60 7.74 1qcvA2 GLU 47 HA 0.15 0.16 0.61 -0.75 4.29 4.44 1qcvA2 GLU 47 HB2 0.14 -0.08 -0.04 -0.04 2.09 2.08 1qcvA2 GLU 47 HB3 0.14 0.06 -0.04 -0.04 1.99 2.11 1qcvA2 GLU 47 HG2 0.04 0.03 0.05 -0.04 2.34 2.41 1qcvA2 GLU 47 HG3 0.03 -0.04 0.14 -0.04 2.34 2.44 1qcvA2 PHE 48 H 0.50 0.21 -0.66 -0.55 8.34 7.84 1qcvA2 PHE 48 HA 0.19 0.09 0.72 -0.75 4.62 4.87 1qcvA2 PHE 48 HB2 0.10 0.30 0.02 -0.04 3.15 3.53 1qcvA2 PHE 48 HB3 -0.07 -0.12 -0.01 -0.04 3.06 2.82 1qcvA2 PHE 48 HD2 0.32 -0.04 -0.24 -0.04 7.28 7.29 1qcvA2 PHE 48 HE2 0.58 0.05 -0.19 -0.04 7.38 7.79 1qcvA2 PHE 48 HZ 0.26 -0.07 -0.11 -0.04 7.32 7.35 1qcvA2 GLU 49 H 0.51 0.19 0.16 -0.55 8.60 8.90 1qcvA2 GLU 49 HA -0.01 0.05 0.65 -0.75 4.29 4.23 1qcvA2 GLU 49 HB2 0.04 0.00 -0.33 -0.04 2.09 1.76 1qcvA2 GLU 49 HB3 -0.07 0.05 0.13 -0.04 1.99 2.07 1qcvA2 GLU 49 HG2 -0.08 -0.04 0.03 -0.04 2.34 2.22 1qcvA2 GLU 49 HG3 -0.16 -0.12 0.16 -0.04 2.34 2.18 1qcvA2 LYS 50 H -1.06 0.10 0.17 -0.55 8.42 7.07 1qcvA2 LYS 50 HA -2.23 0.17 0.55 -0.75 4.32 2.06 1qcvA2 LYS 50 HB2 -0.61 -0.03 0.11 -0.04 1.87 1.30 1qcvA2 LYS 50 HB3 -0.64 -0.04 0.20 -0.04 1.79 1.26 1qcvA2 LYS 50 HG2 -1.37 0.03 0.08 -0.04 1.46 0.16 1qcvA2 LYS 50 HG3 -1.83 -0.03 0.11 -0.04 1.46 -0.33 1qcvA2 LYS 50 HD2 -0.13 0.02 0.03 -0.04 1.69 1.57 1qcvA2 LYS 50 HD3 -0.29 -0.01 0.04 -0.04 1.68 1.39 1qcvA2 LYS 50 HE2 -0.15 0.01 0.04 -0.04 2.99 2.85 1qcvA2 LYS 50 HE3 0.13 -0.02 0.02 -0.04 2.99 3.07 1qcvA2 LEU 51 H -0.42 0.16 0.15 -0.55 8.37 7.71 1qcvA2 LEU 51 HA -0.16 0.18 0.81 -0.75 4.35 4.43 1qcvA2 LEU 51 HB2 -0.11 -0.06 -0.19 -0.04 1.64 1.23 1qcvA2 LEU 51 HB3 -0.12 -0.07 0.22 -0.04 1.64 1.63 1qcvA2 LEU 51 HG -0.07 0.17 0.10 -0.04 1.64 1.80 1qcvA2 LEU 51 HD13 -0.05 -0.00 -0.05 -0.04 0.93 0.79 1qcvA2 LEU 51 HD23 -0.03 -0.03 -0.00 -0.04 0.89 0.79 1qcvA2 GLU 52 H -0.19 0.13 -0.31 -0.55 8.60 7.68 1qcvA2 GLU 52 HA -0.11 0.03 0.29 -0.75 4.29 3.76 1qcvA2 GLU 52 HB2 -0.10 0.03 -0.02 -0.04 2.09 1.96 1qcvA2 GLU 52 HB3 -0.08 -0.08 0.11 -0.04 1.99 1.90 1qcvA2 GLU 52 HG2 -0.12 0.02 0.02 -0.04 2.34 2.22 1qcvA2 GLU 52 HG3 -0.20 -0.10 -0.06 -0.04 2.34 1.94 1qcvA2 ASP 53 H -0.06 0.01 0.05 -0.55 8.40 7.86 1qcvA2 ASP 53 HA -0.04 0.02 0.20 -0.75 4.63 4.05 1qcvA2 ASP 53 HB2 -0.04 -0.09 -0.41 -0.04 2.71 2.13 1qcvA2 ASP 53 HB3 -0.04 0.15 0.02 -0.04 2.70 2.79