============================================================================= 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 -0.077 -2.225 -3.825 -99.200 -91.000 TRP6 3 1.020 -1.211 -0.772 -5.346 -99.200 -91.000 TYR 10 0.840 -0.694 1.131 5.178 -99.200 -91.000 TYR 12 0.840 -3.305 -4.268 0.827 -99.200 -91.000 PHE 29 1.000 -3.827 -0.068 -2.290 -99.200 -91.000 TRP 36 1.040 -7.888 -0.949 2.473 -99.200 -91.000 TRP6 36 1.020 -6.077 0.583 2.142 -99.200 -91.000 PHE 48 1.000 -2.022 3.228 0.071 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qcvA19 ALA 1 HA 0.06 -0.05 0.25 -0.75 4.34 3.85 1qcvA19 ALA 1 HB3 0.19 -0.00 0.09 -0.04 1.41 1.65 1qcvA19 LYS 2 H 0.04 0.08 0.14 -0.55 8.42 8.13 1qcvA19 LYS 2 HA 0.17 0.20 0.67 -0.75 4.32 4.60 1qcvA19 LYS 2 HB2 0.03 -0.00 -0.02 -0.04 1.87 1.83 1qcvA19 LYS 2 HB3 0.02 0.01 0.07 -0.04 1.79 1.85 1qcvA19 LYS 2 HG2 -0.02 -0.06 0.12 -0.04 1.46 1.47 1qcvA19 LYS 2 HG3 -0.03 0.00 -0.22 -0.04 1.46 1.17 1qcvA19 LYS 2 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.63 1qcvA19 LYS 2 HD3 -0.03 0.02 -0.01 -0.04 1.68 1.62 1qcvA19 LYS 2 HE2 -0.01 -0.02 -0.17 -0.04 2.99 2.74 1qcvA19 LYS 2 HE3 -0.02 0.02 -0.07 -0.04 2.99 2.89 1qcvA19 TRP 3 H 0.29 0.15 0.16 -0.55 7.97 8.03 1qcvA19 TRP 3 HA -0.06 0.18 0.83 -0.75 4.62 4.82 1qcvA19 TRP 3 HB2 -0.06 -0.03 0.23 -0.04 3.23 3.33 1qcvA19 TRP 3 HB3 -0.34 0.02 -0.02 -0.04 3.23 2.84 1qcvA19 TRP 3 HD1 0.04 0.14 -0.50 -0.04 7.22 6.86 1qcvA19 TRP 3 HE1 0.03 -0.01 -0.02 -0.04 10.20 10.15 1qcvA19 TRP 3 HE3 -0.89 -0.02 -0.17 -0.04 7.59 6.47 1qcvA19 TRP 3 HZ2 0.04 -0.02 -0.01 -0.04 7.44 7.41 1qcvA19 TRP 3 HZ3 0.02 0.10 -0.16 -0.04 7.13 7.04 1qcvA19 TRP 3 HH2 0.08 0.05 -0.06 -0.04 7.19 7.22 1qcvA19 VAL 4 H -0.05 0.44 0.12 -0.55 8.24 8.20 1qcvA19 VAL 4 HA 0.03 0.40 0.75 -0.75 4.13 4.55 1qcvA19 VAL 4 HB -0.03 -0.05 0.01 -0.04 2.12 2.00 1qcvA19 VAL 4 HG13 -0.07 0.03 0.06 -0.04 0.97 0.95 1qcvA19 VAL 4 HG23 -0.02 -0.01 -0.13 -0.04 0.95 0.75 1qcvA19 LEU 5 H -0.02 0.48 0.06 -0.55 8.37 8.34 1qcvA19 LEU 5 HA -0.41 0.17 0.76 -0.75 4.35 4.11 1qcvA19 LEU 5 HB2 -0.07 0.15 0.13 -0.04 1.64 1.81 1qcvA19 LEU 5 HB3 -0.14 -0.27 0.21 -0.04 1.64 1.40 1qcvA19 LEU 5 HG -2.91 0.06 -0.13 -0.04 1.64 -1.38 1qcvA19 LEU 5 HD13 -0.06 0.01 -0.10 -0.04 0.93 0.73 1qcvA19 LEU 5 HD23 -0.32 0.01 -0.10 -0.04 0.89 0.43 1qcvA19 LYS 6 H -0.09 0.35 0.09 -0.55 8.42 8.22 1qcvA19 LYS 6 HA -0.04 0.07 0.25 -0.75 4.32 3.85 1qcvA19 LYS 6 HB2 -0.03 0.05 0.06 -0.04 1.87 1.91 1qcvA19 LYS 6 HB3 -0.02 0.02 0.02 -0.04 1.79 1.77 1qcvA19 LYS 6 HG2 -0.05 -0.01 -0.01 -0.04 1.46 1.35 1qcvA19 LYS 6 HG3 -0.03 0.07 -0.01 -0.04 1.46 1.45 1qcvA19 LYS 6 HD2 -0.03 -0.01 0.00 -0.04 1.69 1.61 1qcvA19 LYS 6 HD3 -0.04 0.03 -0.03 -0.04 1.68 1.60 1qcvA19 LYS 6 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.93 1qcvA19 LYS 6 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.92 1qcvA19 ILE 7 H -0.08 0.01 -0.55 -0.55 8.25 7.08 1qcvA19 ILE 7 HA -0.02 0.09 0.41 -0.75 4.18 3.92 1qcvA19 ILE 7 HB -0.05 -0.05 -0.04 -0.04 1.89 1.70 1qcvA19 ILE 7 HG12 -0.00 0.02 0.00 -0.04 1.49 1.47 1qcvA19 ILE 7 HG13 -0.03 -0.04 -0.01 -0.04 1.21 1.09 1qcvA19 ILE 7 HG23 -0.01 0.00 0.01 -0.04 0.93 0.89 1qcvA19 ILE 7 HD13 0.01 0.00 -0.03 -0.04 0.88 0.82 1qcvA19 THR 8 H -0.03 0.38 -0.23 -0.55 8.28 7.85 1qcvA19 THR 8 HA 0.01 0.18 0.73 -0.75 4.39 4.56 1qcvA19 THR 8 HB 0.03 0.01 0.02 -0.04 4.32 4.35 1qcvA19 THR 8 HG23 -0.00 0.03 -0.25 -0.04 1.22 0.96 1qcvA19 GLY 9 H 0.02 0.07 0.32 -0.55 8.43 8.29 1qcvA19 GLY 9 HA2 0.01 0.01 0.26 -0.51 4.01 3.78 1qcvA19 GLY 9 HA3 0.03 0.22 0.85 -0.51 4.01 4.60 1qcvA19 TYR 10 H 0.17 -0.04 0.13 -0.55 8.29 7.99 1qcvA19 TYR 10 HA 0.09 0.07 0.36 -0.75 4.56 4.32 1qcvA19 TYR 10 HB2 0.09 0.07 0.11 -0.04 3.06 3.28 1qcvA19 TYR 10 HB3 0.05 -0.09 0.14 -0.04 2.98 3.04 1qcvA19 TYR 10 HD2 0.31 -0.03 -0.07 -0.04 7.15 7.31 1qcvA19 TYR 10 HE2 0.71 -0.00 -0.09 -0.04 6.85 7.42 1qcvA19 ILE 11 H -0.54 0.15 0.18 -0.55 8.25 7.49 1qcvA19 ILE 11 HA -0.08 0.43 0.90 -0.75 4.18 4.68 1qcvA19 ILE 11 HB -0.11 -0.04 0.12 -0.04 1.89 1.82 1qcvA19 ILE 11 HG12 -0.04 0.04 -0.24 -0.04 1.49 1.20 1qcvA19 ILE 11 HG13 -0.03 -0.04 -0.07 -0.04 1.21 1.04 1qcvA19 ILE 11 HG23 -0.01 -0.04 -0.19 -0.04 0.93 0.65 1qcvA19 ILE 11 HD13 -0.01 0.05 -0.18 -0.04 0.88 0.69 1qcvA19 TYR 12 H 0.20 0.45 0.25 -0.55 8.29 8.64 1qcvA19 TYR 12 HA 0.06 0.15 0.77 -0.75 4.56 4.79 1qcvA19 TYR 12 HB2 0.43 0.04 0.04 -0.04 3.06 3.53 1qcvA19 TYR 12 HB3 0.06 -0.03 0.25 -0.04 2.98 3.22 1qcvA19 TYR 12 HD2 0.08 -0.05 0.03 -0.04 7.15 7.18 1qcvA19 TYR 12 HE2 -0.13 -0.07 -0.10 -0.04 6.85 6.52 1qcvA19 ASP 13 H -0.20 0.28 0.16 -0.55 8.40 8.08 1qcvA19 ASP 13 HA -0.10 0.09 0.53 -0.75 4.63 4.40 1qcvA19 ASP 13 HB2 -0.08 0.09 0.11 -0.04 2.71 2.79 1qcvA19 ASP 13 HB3 -0.15 -0.00 0.24 -0.04 2.70 2.75 1qcvA19 GLU 14 H -0.12 0.57 0.26 -0.55 8.60 8.77 1qcvA19 GLU 14 HA -0.41 0.09 0.38 -0.75 4.29 3.59 1qcvA19 GLU 14 HB2 0.24 0.03 0.26 -0.04 2.09 2.58 1qcvA19 GLU 14 HB3 0.11 0.12 0.12 -0.04 1.99 2.31 1qcvA19 GLU 14 HG2 0.06 -0.04 -0.23 -0.04 2.34 2.09 1qcvA19 GLU 14 HG3 0.17 -0.23 0.20 -0.04 2.34 2.44 1qcvA19 ASP 15 H -0.08 0.04 -0.59 -0.55 8.40 7.22 1qcvA19 ASP 15 HA -0.02 0.09 0.36 -0.75 4.63 4.30 1qcvA19 ASP 15 HB2 -0.04 -0.08 0.01 -0.04 2.71 2.55 1qcvA19 ASP 15 HB3 -0.02 0.03 -0.02 -0.04 2.70 2.65 1qcvA19 ALA 16 H -0.13 0.39 -0.18 -0.55 8.40 7.93 1qcvA19 ALA 16 HA -0.03 0.18 0.82 -0.75 4.34 4.55 1qcvA19 ALA 16 HB3 -0.05 -0.01 0.00 -0.04 1.41 1.31 1qcvA19 GLY 17 H -0.28 0.78 0.16 -0.55 8.43 8.54 1qcvA19 GLY 17 HA2 -0.18 0.03 0.28 -0.51 4.01 3.63 1qcvA19 GLY 17 HA3 0.02 0.30 0.75 -0.51 4.01 4.57 1qcvA19 ASP 18 H 0.10 0.32 -0.15 -0.55 8.40 8.13 1qcvA19 ASP 18 HA 0.17 0.07 0.44 -0.75 4.63 4.55 1qcvA19 ASP 18 HB2 0.67 0.11 -0.61 -0.04 2.71 2.83 1qcvA19 ASP 18 HB3 0.43 -0.05 0.05 -0.04 2.70 3.09 1qcvA19 PRO 19 HA 0.06 0.15 0.44 -0.51 4.44 4.57 1qcvA19 PRO 19 HB2 0.04 0.06 0.02 -0.04 2.28 2.36 1qcvA19 PRO 19 HB3 0.04 0.08 0.11 -0.04 2.02 2.20 1qcvA19 PRO 19 HG2 0.06 0.03 0.04 -0.04 2.03 2.11 1qcvA19 PRO 19 HG3 0.04 0.08 0.04 -0.04 2.03 2.14 1qcvA19 PRO 19 HD2 0.08 0.10 0.12 -0.04 3.68 3.94 1qcvA19 PRO 19 HD3 0.04 0.19 -0.01 -0.04 3.65 3.83 1qcvA19 ASP 20 H 0.11 0.05 -0.36 -0.55 8.40 7.65 1qcvA19 ASP 20 HA 0.04 0.14 0.53 -0.75 4.63 4.58 1qcvA19 ASP 20 HB2 0.09 -0.03 0.07 -0.04 2.71 2.79 1qcvA19 ASP 20 HB3 0.09 0.02 -0.01 -0.04 2.70 2.76 1qcvA19 ASN 21 H 0.12 0.04 -0.27 -0.55 8.53 7.88 1qcvA19 ASN 21 HA -0.05 0.16 0.58 -0.75 4.76 4.70 1qcvA19 ASN 21 HB2 0.22 -0.09 0.03 -0.04 2.88 3.01 1qcvA19 ASN 21 HB3 0.04 0.04 0.00 -0.04 2.79 2.82 1qcvA19 ASN 21 HD21 0.07 -0.11 -0.04 -0.04 7.03 6.91 1qcvA19 ASN 21 HD22 -0.39 0.07 -0.02 -0.04 7.74 7.37 1qcvA19 GLY 22 H 0.06 0.09 -0.67 -0.55 8.43 7.36 1qcvA19 GLY 22 HA2 0.04 0.01 0.28 -0.51 4.01 3.83 1qcvA19 GLY 22 HA3 0.03 0.02 0.34 -0.51 4.01 3.89 1qcvA19 ILE 23 H 0.10 0.19 -0.05 -0.55 8.25 7.95 1qcvA19 ILE 23 HA 0.09 0.20 0.80 -0.75 4.18 4.51 1qcvA19 ILE 23 HB 0.21 -0.13 -0.09 -0.04 1.89 1.83 1qcvA19 ILE 23 HG12 0.24 -0.07 -0.73 -0.04 1.49 0.89 1qcvA19 ILE 23 HG13 0.58 -0.07 -0.18 -0.04 1.21 1.50 1qcvA19 ILE 23 HG23 0.09 0.05 -0.04 -0.04 0.93 0.98 1qcvA19 ILE 23 HD13 0.23 0.08 -0.14 -0.04 0.88 1.01 1qcvA19 SER 24 H 0.04 0.08 0.05 -0.55 8.46 8.08 1qcvA19 SER 24 HA 0.02 0.09 0.37 -0.75 4.49 4.22 1qcvA19 SER 24 HB2 0.01 -0.01 0.03 -0.04 3.95 3.94 1qcvA19 SER 24 HB3 0.00 -0.08 0.01 -0.04 3.93 3.83 1qcvA19 PRO 25 HA 0.01 0.34 0.50 -0.51 4.44 4.78 1qcvA19 PRO 25 HB2 0.00 0.03 0.04 -0.04 2.28 2.31 1qcvA19 PRO 25 HB3 0.01 -0.01 0.13 -0.04 2.02 2.11 1qcvA19 PRO 25 HG2 0.00 0.03 0.14 -0.04 2.03 2.16 1qcvA19 PRO 25 HG3 0.01 0.00 0.10 -0.04 2.03 2.10 1qcvA19 PRO 25 HD2 0.01 0.05 0.17 -0.04 3.68 3.87 1qcvA19 PRO 25 HD3 0.02 0.14 0.19 -0.04 3.65 3.96 1qcvA19 GLY 26 H -0.02 0.14 -0.44 -0.55 8.43 7.57 1qcvA19 GLY 26 HA2 -0.02 0.26 0.20 -0.51 4.01 3.95 1qcvA19 GLY 26 HA3 -0.00 0.03 0.49 -0.51 4.01 4.01 1qcvA19 THR 27 H 0.02 0.14 -0.04 -0.55 8.28 7.85 1qcvA19 THR 27 HA -0.01 0.15 0.78 -0.75 4.39 4.56 1qcvA19 THR 27 HB 0.07 -0.01 -0.02 -0.04 4.32 4.31 1qcvA19 THR 27 HG23 -0.12 -0.03 -0.27 -0.04 1.22 0.76 1qcvA19 LYS 28 H -0.03 0.19 0.04 -0.55 8.42 8.06 1qcvA19 LYS 28 HA 0.02 0.06 0.41 -0.75 4.32 4.06 1qcvA19 LYS 28 HB2 -0.05 0.06 0.16 -0.04 1.87 2.01 1qcvA19 LYS 28 HB3 -0.05 -0.10 0.02 -0.04 1.79 1.62 1qcvA19 LYS 28 HG2 0.03 0.03 0.01 -0.04 1.46 1.49 1qcvA19 LYS 28 HG3 0.07 0.00 0.04 -0.04 1.46 1.53 1qcvA19 LYS 28 HD2 0.02 -0.04 -0.12 -0.04 1.69 1.50 1qcvA19 LYS 28 HD3 0.00 0.04 0.01 -0.04 1.68 1.70 1qcvA19 LYS 28 HE2 0.04 -0.02 -0.02 -0.04 2.99 2.95 1qcvA19 LYS 28 HE3 0.05 0.02 -0.08 -0.04 2.99 2.93 1qcvA19 PHE 29 H -0.15 0.19 0.25 -0.55 8.34 8.08 1qcvA19 PHE 29 HA -1.27 0.09 0.33 -0.75 4.62 3.02 1qcvA19 PHE 29 HB2 -1.49 0.05 0.16 -0.04 3.15 1.83 1qcvA19 PHE 29 HB3 -2.67 -0.07 0.10 -0.04 3.06 0.38 1qcvA19 PHE 29 HD2 -2.25 -0.02 -0.21 -0.04 7.28 4.77 1qcvA19 PHE 29 HE2 -1.27 0.04 -0.07 -0.04 7.38 6.04 1qcvA19 PHE 29 HZ -1.48 0.07 0.03 -0.04 7.32 5.90 1qcvA19 GLU 30 H -0.33 0.01 -0.30 -0.55 8.60 7.44 1qcvA19 GLU 30 HA -0.24 0.10 0.34 -0.75 4.29 3.74 1qcvA19 GLU 30 HB2 0.06 0.04 0.03 -0.04 2.09 2.18 1qcvA19 GLU 30 HB3 0.22 -0.03 0.04 -0.04 1.99 2.18 1qcvA19 GLU 30 HG2 0.12 -0.07 -0.03 -0.04 2.34 2.32 1qcvA19 GLU 30 HG3 -0.06 0.04 -0.19 -0.04 2.34 2.10 1qcvA19 GLU 31 H -0.28 0.35 -0.54 -0.55 8.60 7.59 1qcvA19 GLU 31 HA -0.13 0.07 0.58 -0.75 4.29 4.06 1qcvA19 GLU 31 HB2 -0.09 -0.13 0.03 -0.04 2.09 1.87 1qcvA19 GLU 31 HB3 -0.15 0.11 0.06 -0.04 1.99 1.97 1qcvA19 GLU 31 HG2 -0.09 -0.01 -0.10 -0.04 2.34 2.10 1qcvA19 GLU 31 HG3 -0.08 0.02 0.08 -0.04 2.34 2.32 1qcvA19 LEU 32 H -0.51 0.21 -0.19 -0.55 8.37 7.33 1qcvA19 LEU 32 HA -0.26 -0.04 0.32 -0.75 4.35 3.61 1qcvA19 LEU 32 HB2 -1.07 0.22 0.13 -0.04 1.64 0.88 1qcvA19 LEU 32 HB3 -0.62 0.05 -0.01 -0.04 1.64 1.02 1qcvA19 LEU 32 HG -0.52 -0.03 -0.13 -0.04 1.64 0.92 1qcvA19 LEU 32 HD13 -1.71 -0.03 -0.08 -0.04 0.93 -0.93 1qcvA19 LEU 32 HD23 -0.16 -0.01 -0.01 -0.04 0.89 0.68 1qcvA19 PRO 33 HA -0.09 0.19 0.52 -0.51 4.44 4.55 1qcvA19 PRO 33 HB2 -0.03 -0.17 0.15 -0.04 2.28 2.20 1qcvA19 PRO 33 HB3 -0.05 0.09 0.14 -0.04 2.02 2.17 1qcvA19 PRO 33 HG2 -0.00 -0.02 0.02 -0.04 2.03 1.98 1qcvA19 PRO 33 HG3 -0.03 0.07 0.08 -0.04 2.03 2.11 1qcvA19 PRO 33 HD2 -0.06 0.07 0.15 -0.04 3.68 3.81 1qcvA19 PRO 33 HD3 -0.10 0.15 0.20 -0.04 3.65 3.85 1qcvA19 ASP 34 H -0.03 0.14 0.18 -0.55 8.40 8.14 1qcvA19 ASP 34 HA -0.01 0.12 0.49 -0.75 4.63 4.48 1qcvA19 ASP 34 HB2 -0.02 -0.01 0.17 -0.04 2.71 2.81 1qcvA19 ASP 34 HB3 -0.01 -0.01 0.09 -0.04 2.70 2.72 1qcvA19 ASP 35 H -0.00 -0.03 -0.32 -0.55 8.40 7.51 1qcvA19 ASP 35 HA -0.01 0.05 0.33 -0.75 4.63 4.24 1qcvA19 ASP 35 HB2 -0.00 -0.10 0.08 -0.04 2.71 2.65 1qcvA19 ASP 35 HB3 0.02 0.07 -0.08 -0.04 2.70 2.66 1qcvA19 TRP 36 H 0.12 0.24 -0.70 -0.55 7.97 7.08 1qcvA19 TRP 36 HA -0.11 0.10 0.65 -0.75 4.62 4.50 1qcvA19 TRP 36 HB2 -0.21 -0.06 -0.02 -0.04 3.23 2.90 1qcvA19 TRP 36 HB3 -0.34 0.11 0.01 -0.04 3.23 2.97 1qcvA19 TRP 36 HD1 -0.11 0.03 -0.08 -0.04 7.22 7.01 1qcvA19 TRP 36 HE1 0.07 -0.07 -0.10 -0.04 10.20 10.06 1qcvA19 TRP 36 HE3 -0.34 0.02 -0.71 -0.04 7.59 6.53 1qcvA19 TRP 36 HZ2 0.39 -0.05 -0.10 -0.04 7.44 7.64 1qcvA19 TRP 36 HZ3 -0.20 -0.06 -0.18 -0.04 7.13 6.64 1qcvA19 TRP 36 HH2 0.43 -0.06 -0.17 -0.04 7.19 7.35 1qcvA19 VAL 37 H -1.09 0.25 0.18 -0.55 8.24 7.02 1qcvA19 VAL 37 HA 0.05 -0.01 0.37 -0.75 4.13 3.79 1qcvA19 VAL 37 HB -0.02 0.26 -0.32 -0.04 2.12 2.00 1qcvA19 VAL 37 HG13 -0.20 0.01 -0.16 -0.04 0.97 0.58 1qcvA19 VAL 37 HG23 0.01 0.04 0.00 -0.04 0.95 0.96 1qcvA19 ALA 38 H 0.03 0.09 0.02 -0.55 8.40 7.99 1qcvA19 ALA 38 HA -0.41 0.20 0.78 -0.75 4.34 4.15 1qcvA19 ALA 38 HB3 0.07 -0.02 -0.08 -0.04 1.41 1.34 1qcvA19 PRO 39 HA -0.08 0.15 0.42 -0.51 4.44 4.42 1qcvA19 PRO 39 HB2 -0.05 0.02 0.17 -0.04 2.28 2.38 1qcvA19 PRO 39 HB3 -0.08 0.04 0.10 -0.04 2.02 2.04 1qcvA19 PRO 39 HG2 -0.07 -0.00 0.11 -0.04 2.03 2.03 1qcvA19 PRO 39 HG3 -0.09 0.03 0.09 -0.04 2.03 2.01 1qcvA19 PRO 39 HD2 -0.22 0.02 0.12 -0.04 3.68 3.56 1qcvA19 PRO 39 HD3 -0.24 0.15 0.16 -0.04 3.65 3.68 1qcvA19 ILE 40 H -0.03 0.56 0.29 -0.55 8.25 8.51 1qcvA19 ILE 40 HA -0.01 0.12 0.74 -0.75 4.18 4.28 1qcvA19 ILE 40 HB 0.04 0.12 -0.20 -0.04 1.89 1.81 1qcvA19 ILE 40 HG12 -0.00 0.06 -0.25 -0.04 1.49 1.25 1qcvA19 ILE 40 HG13 0.00 -0.15 -1.03 -0.04 1.21 -0.01 1qcvA19 ILE 40 HG23 0.03 -0.03 -0.04 -0.04 0.93 0.84 1qcvA19 ILE 40 HD13 0.08 -0.03 -0.18 -0.04 0.88 0.70 1qcvA19 THR 41 H 0.01 0.05 0.08 -0.55 8.28 7.87 1qcvA19 THR 41 HA -0.00 0.05 0.39 -0.75 4.39 4.08 1qcvA19 THR 41 HB 0.01 0.03 0.09 -0.04 4.32 4.40 1qcvA19 THR 41 HG23 0.00 0.01 0.08 -0.04 1.22 1.27 1qcvA19 GLY 42 H 0.02 -0.04 -0.01 -0.55 8.43 7.86 1qcvA19 GLY 42 HA2 0.01 0.12 0.42 -0.51 4.01 4.05 1qcvA19 GLY 42 HA3 0.03 -0.09 0.35 -0.51 4.01 3.79 1qcvA19 ALA 43 H 0.04 0.03 -0.00 -0.55 8.40 7.93 1qcvA19 ALA 43 HA 0.05 0.12 0.44 -0.75 4.34 4.20 1qcvA19 ALA 43 HB3 0.01 0.06 -0.02 -0.04 1.41 1.42 1qcvA19 PRO 44 HA 0.09 0.20 0.76 -0.51 4.44 4.97 1qcvA19 PRO 44 HB2 0.13 -0.02 0.06 -0.04 2.28 2.41 1qcvA19 PRO 44 HB3 0.08 0.07 0.06 -0.04 2.02 2.19 1qcvA19 PRO 44 HG2 0.13 0.05 0.08 -0.04 2.03 2.25 1qcvA19 PRO 44 HG3 0.08 0.03 0.05 -0.04 2.03 2.15 1qcvA19 PRO 44 HD2 0.16 0.12 -0.02 -0.04 3.68 3.90 1qcvA19 PRO 44 HD3 0.08 0.01 -0.06 -0.04 3.65 3.64 1qcvA19 LYS 45 H 0.10 0.36 0.15 -0.55 8.42 8.47 1qcvA19 LYS 45 HA 0.33 0.01 0.28 -0.75 4.32 4.19 1qcvA19 LYS 45 HB2 -0.38 -0.00 -0.00 -0.04 1.87 1.45 1qcvA19 LYS 45 HB3 0.06 0.31 0.15 -0.04 1.79 2.26 1qcvA19 LYS 45 HG2 -0.11 0.08 -0.09 -0.04 1.46 1.29 1qcvA19 LYS 45 HG3 -0.01 -0.28 -0.00 -0.04 1.46 1.13 1qcvA19 LYS 45 HD2 -0.30 -0.11 -0.54 -0.04 1.69 0.71 1qcvA19 LYS 45 HD3 -0.56 0.20 -0.16 -0.04 1.68 1.12 1qcvA19 LYS 45 HE2 -0.16 0.16 -0.08 -0.04 2.99 2.87 1qcvA19 LYS 45 HE3 -0.03 -0.13 -0.10 -0.04 2.99 2.69 1qcvA19 SER 46 H 0.15 0.02 -0.57 -0.55 8.46 7.51 1qcvA19 SER 46 HA 0.34 0.10 0.42 -0.75 4.49 4.60 1qcvA19 SER 46 HB2 0.11 0.01 0.03 -0.04 3.95 4.05 1qcvA19 SER 46 HB3 0.14 -0.01 -0.04 -0.04 3.93 3.98 1qcvA19 GLU 47 H 0.40 0.57 -0.52 -0.55 8.60 8.51 1qcvA19 GLU 47 HA 0.19 0.07 0.49 -0.75 4.29 4.29 1qcvA19 GLU 47 HB2 0.24 0.17 0.15 -0.04 2.09 2.61 1qcvA19 GLU 47 HB3 0.27 -0.07 -0.03 -0.04 1.99 2.12 1qcvA19 GLU 47 HG2 0.10 -0.07 0.03 -0.04 2.34 2.36 1qcvA19 GLU 47 HG3 0.10 -0.00 0.14 -0.04 2.34 2.54 1qcvA19 PHE 48 H 0.71 0.12 -0.61 -0.55 8.34 8.00 1qcvA19 PHE 48 HA 0.15 -0.01 0.53 -0.75 4.62 4.53 1qcvA19 PHE 48 HB2 0.25 0.09 -0.04 -0.04 3.15 3.41 1qcvA19 PHE 48 HB3 0.17 -0.11 -0.07 -0.04 3.06 3.01 1qcvA19 PHE 48 HD2 0.23 -0.03 -0.26 -0.04 7.28 7.18 1qcvA19 PHE 48 HE2 0.68 -0.03 -0.16 -0.04 7.38 7.83 1qcvA19 PHE 48 HZ 0.71 -0.03 -0.15 -0.04 7.32 7.81 1qcvA19 GLU 49 H 0.13 0.32 0.09 -0.55 8.60 8.59 1qcvA19 GLU 49 HA -0.16 0.07 0.72 -0.75 4.29 4.17 1qcvA19 GLU 49 HB2 -0.04 0.03 -0.18 -0.04 2.09 1.86 1qcvA19 GLU 49 HB3 -0.08 0.01 0.14 -0.04 1.99 2.03 1qcvA19 GLU 49 HG2 -0.14 0.22 -0.09 -0.04 2.34 2.28 1qcvA19 GLU 49 HG3 -0.12 -0.04 0.07 -0.04 2.34 2.21 1qcvA19 LYS 50 H -0.68 0.11 0.11 -0.55 8.42 7.40 1qcvA19 LYS 50 HA -1.38 0.09 0.47 -0.75 4.32 2.75 1qcvA19 LYS 50 HB2 -0.44 0.07 0.08 -0.04 1.87 1.53 1qcvA19 LYS 50 HB3 -0.57 -0.09 0.19 -0.04 1.79 1.29 1qcvA19 LYS 50 HG2 -2.41 -0.02 0.07 -0.04 1.46 -0.95 1qcvA19 LYS 50 HG3 -0.61 0.05 0.08 -0.04 1.46 0.94 1qcvA19 LYS 50 HD2 -0.41 0.01 0.05 -0.04 1.69 1.29 1qcvA19 LYS 50 HD3 0.03 0.00 0.02 -0.04 1.68 1.69 1qcvA19 LYS 50 HE2 -0.22 -0.04 0.05 -0.04 2.99 2.75 1qcvA19 LYS 50 HE3 -0.02 0.00 0.03 -0.04 2.99 2.96 1qcvA19 LEU 51 H -0.36 0.17 0.25 -0.55 8.37 7.88 1qcvA19 LEU 51 HA -0.14 0.13 0.51 -0.75 4.35 4.09 1qcvA19 LEU 51 HB2 -0.08 -0.00 0.07 -0.04 1.64 1.60 1qcvA19 LEU 51 HB3 -0.11 0.03 0.11 -0.04 1.64 1.64 1qcvA19 LEU 51 HG -0.15 -0.17 0.17 -0.04 1.64 1.46 1qcvA19 LEU 51 HD13 -0.06 0.00 -0.18 -0.04 0.93 0.66 1qcvA19 LEU 51 HD23 -0.04 0.08 0.13 -0.04 0.89 1.02 1qcvA19 GLU 52 H -0.19 -0.06 -0.12 -0.55 8.60 7.69 1qcvA19 GLU 52 HA -0.08 -0.02 0.34 -0.75 4.29 3.78 1qcvA19 GLU 52 HB2 -0.07 0.07 -0.00 -0.04 2.09 2.05 1qcvA19 GLU 52 HB3 -0.10 -0.04 0.10 -0.04 1.99 1.91 1qcvA19 GLU 52 HG2 -0.15 -0.02 0.01 -0.04 2.34 2.13 1qcvA19 GLU 52 HG3 -0.19 -0.06 -0.10 -0.04 2.34 1.95 1qcvA19 ASP 53 H -0.05 0.04 0.10 -0.55 8.40 7.94 1qcvA19 ASP 53 HA -0.05 0.14 0.18 -0.75 4.63 4.14 1qcvA19 ASP 53 HB2 -0.04 -0.04 0.09 -0.04 2.71 2.69 1qcvA19 ASP 53 HB3 -0.03 0.02 0.07 -0.04 2.70 2.72