============================================================================= 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 -0.224 -2.215 -4.120 -99.200 -91.000 TRP6 3 1.020 -1.127 -0.818 -5.838 -99.200 -91.000 TYR 10 0.840 -1.600 2.225 4.627 -99.200 -91.000 TYR 12 0.840 -3.310 -4.443 0.819 -99.200 -91.000 PHE 29 1.000 -3.647 -0.032 -2.810 -99.200 -91.000 TRP 36 1.040 -7.865 -0.966 2.280 -99.200 -91.000 TRP6 36 1.020 -5.688 -0.071 1.839 -99.200 -91.000 PHE 48 1.000 -2.230 3.565 -0.649 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qcvA16 ALA 1 HA 0.02 -0.11 0.28 -0.75 4.34 3.78 1qcvA16 ALA 1 HB3 0.11 0.00 0.06 -0.04 1.41 1.54 1qcvA16 LYS 2 H 0.01 0.03 0.20 -0.55 8.42 8.11 1qcvA16 LYS 2 HA 0.20 0.37 1.09 -0.75 4.32 5.22 1qcvA16 LYS 2 HB2 0.02 -0.01 0.06 -0.04 1.87 1.90 1qcvA16 LYS 2 HB3 0.08 -0.09 0.05 -0.04 1.79 1.79 1qcvA16 LYS 2 HG2 0.02 -0.00 -0.12 -0.04 1.46 1.32 1qcvA16 LYS 2 HG3 0.01 0.01 -0.14 -0.04 1.46 1.30 1qcvA16 LYS 2 HD2 0.00 0.03 -0.04 -0.04 1.69 1.64 1qcvA16 LYS 2 HD3 0.01 0.02 -0.05 -0.04 1.68 1.63 1qcvA16 LYS 2 HE2 0.01 0.04 -0.07 -0.04 2.99 2.92 1qcvA16 LYS 2 HE3 0.01 -0.06 -0.20 -0.04 2.99 2.69 1qcvA16 TRP 3 H 0.37 0.00 0.24 -0.55 7.97 8.04 1qcvA16 TRP 3 HA -0.04 0.19 0.81 -0.75 4.62 4.82 1qcvA16 TRP 3 HB2 0.11 -0.02 0.16 -0.04 3.23 3.44 1qcvA16 TRP 3 HB3 -0.40 0.05 -0.00 -0.04 3.23 2.84 1qcvA16 TRP 3 HD1 0.09 -0.06 -0.55 -0.04 7.22 6.66 1qcvA16 TRP 3 HE1 0.05 -0.02 -0.06 -0.04 10.20 10.13 1qcvA16 TRP 3 HE3 -1.01 0.01 -0.11 -0.04 7.59 6.43 1qcvA16 TRP 3 HZ2 0.03 -0.01 -0.03 -0.04 7.44 7.39 1qcvA16 TRP 3 HZ3 -0.05 0.04 -0.12 -0.04 7.13 6.96 1qcvA16 TRP 3 HH2 0.04 0.03 -0.07 -0.04 7.19 7.16 1qcvA16 VAL 4 H -0.02 0.56 0.19 -0.55 8.24 8.41 1qcvA16 VAL 4 HA 0.08 0.29 0.59 -0.75 4.13 4.33 1qcvA16 VAL 4 HB -0.01 -0.06 -0.01 -0.04 2.12 2.00 1qcvA16 VAL 4 HG13 -0.07 0.02 0.03 -0.04 0.97 0.91 1qcvA16 VAL 4 HG23 -0.01 -0.03 -0.18 -0.04 0.95 0.69 1qcvA16 LEU 5 H 0.00 0.27 0.03 -0.55 8.37 8.13 1qcvA16 LEU 5 HA -0.44 0.22 0.95 -0.75 4.35 4.33 1qcvA16 LEU 5 HB2 0.00 0.29 0.12 -0.04 1.64 2.02 1qcvA16 LEU 5 HB3 -0.07 -0.36 0.16 -0.04 1.64 1.33 1qcvA16 LEU 5 HG -2.34 0.12 -0.03 -0.04 1.64 -0.65 1qcvA16 LEU 5 HD13 -0.07 -0.01 -0.11 -0.04 0.93 0.70 1qcvA16 LEU 5 HD23 -0.23 -0.04 0.10 -0.04 0.89 0.69 1qcvA16 LYS 6 H -0.11 0.33 0.12 -0.55 8.42 8.21 1qcvA16 LYS 6 HA -0.03 0.06 0.30 -0.75 4.32 3.89 1qcvA16 LYS 6 HB2 -0.03 0.03 0.11 -0.04 1.87 1.93 1qcvA16 LYS 6 HB3 -0.02 0.03 0.02 -0.04 1.79 1.78 1qcvA16 LYS 6 HG2 -0.04 -0.01 -0.02 -0.04 1.46 1.35 1qcvA16 LYS 6 HG3 -0.02 0.05 -0.01 -0.04 1.46 1.44 1qcvA16 LYS 6 HD2 -0.02 0.00 0.03 -0.04 1.69 1.66 1qcvA16 LYS 6 HD3 -0.02 -0.01 -0.00 -0.04 1.68 1.61 1qcvA16 LYS 6 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.91 1qcvA16 LYS 6 HE3 -0.02 0.03 -0.02 -0.04 2.99 2.93 1qcvA16 ILE 7 H -0.08 0.01 -0.54 -0.55 8.25 7.10 1qcvA16 ILE 7 HA -0.02 0.10 0.42 -0.75 4.18 3.93 1qcvA16 ILE 7 HB -0.05 -0.09 0.08 -0.04 1.89 1.78 1qcvA16 ILE 7 HG12 -0.05 -0.01 0.05 -0.04 1.49 1.45 1qcvA16 ILE 7 HG13 -0.02 -0.04 0.07 -0.04 1.21 1.17 1qcvA16 ILE 7 HG23 -0.02 -0.03 -0.04 -0.04 0.93 0.80 1qcvA16 ILE 7 HD13 -0.01 0.02 0.00 -0.04 0.88 0.86 1qcvA16 THR 8 H -0.00 0.03 -0.03 -0.55 8.28 7.74 1qcvA16 THR 8 HA 0.01 0.26 0.77 -0.75 4.39 4.68 1qcvA16 THR 8 HB 0.01 0.04 -0.14 -0.04 4.32 4.19 1qcvA16 THR 8 HG23 0.06 -0.04 -0.02 -0.04 1.22 1.17 1qcvA16 GLY 9 H 0.01 0.43 -0.03 -0.55 8.43 8.29 1qcvA16 GLY 9 HA2 0.01 0.01 0.27 -0.51 4.01 3.79 1qcvA16 GLY 9 HA3 0.02 0.05 0.35 -0.51 4.01 3.92 1qcvA16 TYR 10 H 0.14 -0.08 -0.43 -0.55 8.29 7.37 1qcvA16 TYR 10 HA 0.07 0.05 0.44 -0.75 4.56 4.37 1qcvA16 TYR 10 HB2 0.03 0.01 0.07 -0.04 3.06 3.13 1qcvA16 TYR 10 HB3 -0.01 -0.14 0.12 -0.04 2.98 2.91 1qcvA16 TYR 10 HD2 0.19 -0.10 -0.03 -0.04 7.15 7.18 1qcvA16 TYR 10 HE2 0.55 -0.08 -0.03 -0.04 6.85 7.25 1qcvA16 ILE 11 H -0.20 0.10 0.27 -0.55 8.25 7.88 1qcvA16 ILE 11 HA 0.07 0.39 0.83 -0.75 4.18 4.72 1qcvA16 ILE 11 HB -0.02 -0.03 0.04 -0.04 1.89 1.84 1qcvA16 ILE 11 HG12 0.00 0.26 0.01 -0.04 1.49 1.72 1qcvA16 ILE 11 HG13 0.01 -0.04 -0.02 -0.04 1.21 1.12 1qcvA16 ILE 11 HG23 0.05 -0.06 -0.10 -0.04 0.93 0.78 1qcvA16 ILE 11 HD13 0.03 -0.02 -0.24 -0.04 0.88 0.60 1qcvA16 TYR 12 H 0.27 -0.07 0.18 -0.55 8.29 8.12 1qcvA16 TYR 12 HA 0.16 0.19 0.90 -0.75 4.56 5.06 1qcvA16 TYR 12 HB2 0.69 0.14 -0.07 -0.04 3.06 3.78 1qcvA16 TYR 12 HB3 0.41 -0.08 0.22 -0.04 2.98 3.49 1qcvA16 TYR 12 HD2 0.30 -0.05 0.05 -0.04 7.15 7.41 1qcvA16 TYR 12 HE2 -0.01 -0.05 -0.12 -0.04 6.85 6.63 1qcvA16 ASP 13 H -0.09 0.26 0.11 -0.55 8.40 8.12 1qcvA16 ASP 13 HA -0.10 0.13 0.62 -0.75 4.63 4.52 1qcvA16 ASP 13 HB2 -0.07 -0.01 0.16 -0.04 2.71 2.75 1qcvA16 ASP 13 HB3 -0.05 0.05 0.11 -0.04 2.70 2.78 1qcvA16 GLU 14 H -0.28 0.58 0.34 -0.55 8.60 8.69 1qcvA16 GLU 14 HA -0.61 0.08 0.34 -0.75 4.29 3.34 1qcvA16 GLU 14 HB2 0.12 -0.05 0.18 -0.04 2.09 2.30 1qcvA16 GLU 14 HB3 0.07 0.26 0.17 -0.04 1.99 2.45 1qcvA16 GLU 14 HG2 0.03 -0.03 -0.26 -0.04 2.34 2.05 1qcvA16 GLU 14 HG3 0.17 -0.19 0.15 -0.04 2.34 2.42 1qcvA16 ASP 15 H -0.09 0.07 -0.51 -0.55 8.40 7.32 1qcvA16 ASP 15 HA -0.02 0.07 0.35 -0.75 4.63 4.28 1qcvA16 ASP 15 HB2 -0.04 -0.09 0.03 -0.04 2.71 2.57 1qcvA16 ASP 15 HB3 -0.02 0.01 -0.02 -0.04 2.70 2.63 1qcvA16 ALA 16 H -0.11 0.37 -0.21 -0.55 8.40 7.90 1qcvA16 ALA 16 HA -0.02 0.18 0.84 -0.75 4.34 4.59 1qcvA16 ALA 16 HB3 -0.02 -0.02 0.00 -0.04 1.41 1.33 1qcvA16 GLY 17 H -0.17 0.73 0.19 -0.55 8.43 8.64 1qcvA16 GLY 17 HA2 0.02 0.01 0.28 -0.51 4.01 3.80 1qcvA16 GLY 17 HA3 0.08 0.32 0.87 -0.51 4.01 4.77 1qcvA16 ASP 18 H 0.14 0.26 -0.20 -0.55 8.40 8.06 1qcvA16 ASP 18 HA 0.16 0.06 0.39 -0.75 4.63 4.48 1qcvA16 ASP 18 HB2 0.65 0.05 -0.59 -0.04 2.71 2.78 1qcvA16 ASP 18 HB3 0.35 -0.17 0.08 -0.04 2.70 2.92 1qcvA16 PRO 19 HA 0.07 0.14 0.41 -0.51 4.44 4.55 1qcvA16 PRO 19 HB2 0.04 0.07 0.03 -0.04 2.28 2.38 1qcvA16 PRO 19 HB3 0.04 0.07 0.09 -0.04 2.02 2.19 1qcvA16 PRO 19 HG2 0.05 0.04 0.02 -0.04 2.03 2.10 1qcvA16 PRO 19 HG3 0.04 0.08 0.03 -0.04 2.03 2.14 1qcvA16 PRO 19 HD2 0.08 0.10 0.15 -0.04 3.68 3.97 1qcvA16 PRO 19 HD3 0.06 0.15 0.05 -0.04 3.65 3.87 1qcvA16 ASP 20 H 0.09 0.02 -0.48 -0.55 8.40 7.47 1qcvA16 ASP 20 HA 0.03 0.13 0.48 -0.75 4.63 4.52 1qcvA16 ASP 20 HB2 0.06 -0.02 0.07 -0.04 2.71 2.77 1qcvA16 ASP 20 HB3 0.06 -0.01 0.04 -0.04 2.70 2.75 1qcvA16 ASN 21 H 0.08 0.07 -0.17 -0.55 8.53 7.97 1qcvA16 ASN 21 HA -0.04 0.16 0.52 -0.75 4.76 4.65 1qcvA16 ASN 21 HB2 0.07 -0.04 -0.01 -0.04 2.88 2.86 1qcvA16 ASN 21 HB3 -0.07 0.06 0.03 -0.04 2.79 2.77 1qcvA16 ASN 21 HD21 -0.07 -0.09 -0.07 -0.04 7.03 6.76 1qcvA16 ASN 21 HD22 -0.25 0.02 -0.13 -0.04 7.74 7.33 1qcvA16 GLY 22 H 0.06 0.10 -0.88 -0.55 8.43 7.16 1qcvA16 GLY 22 HA2 0.05 0.00 0.26 -0.51 4.01 3.81 1qcvA16 GLY 22 HA3 0.04 0.02 0.32 -0.51 4.01 3.88 1qcvA16 ILE 23 H 0.12 0.22 -0.09 -0.55 8.25 7.96 1qcvA16 ILE 23 HA 0.11 0.20 0.65 -0.75 4.18 4.38 1qcvA16 ILE 23 HB 0.22 -0.22 -0.11 -0.04 1.89 1.74 1qcvA16 ILE 23 HG12 0.27 -0.01 -0.30 -0.04 1.49 1.41 1qcvA16 ILE 23 HG13 0.63 -0.06 -0.17 -0.04 1.21 1.58 1qcvA16 ILE 23 HG23 0.15 0.06 -0.04 -0.04 0.93 1.06 1qcvA16 ILE 23 HD13 0.38 0.06 -0.26 -0.04 0.88 1.02 1qcvA16 SER 24 H 0.04 0.08 0.05 -0.55 8.46 8.09 1qcvA16 SER 24 HA 0.03 0.12 0.45 -0.75 4.49 4.34 1qcvA16 SER 24 HB2 -0.00 -0.07 0.03 -0.04 3.95 3.87 1qcvA16 SER 24 HB3 0.00 0.11 -0.23 -0.04 3.93 3.77 1qcvA16 PRO 25 HA 0.02 0.30 0.55 -0.51 4.44 4.80 1qcvA16 PRO 25 HB2 0.01 0.03 0.08 -0.04 2.28 2.35 1qcvA16 PRO 25 HB3 0.01 -0.02 0.12 -0.04 2.02 2.10 1qcvA16 PRO 25 HG2 0.01 0.03 0.14 -0.04 2.03 2.17 1qcvA16 PRO 25 HG3 0.01 0.00 0.10 -0.04 2.03 2.10 1qcvA16 PRO 25 HD2 0.01 0.06 0.15 -0.04 3.68 3.86 1qcvA16 PRO 25 HD3 0.02 0.14 0.18 -0.04 3.65 3.95 1qcvA16 GLY 26 H 0.01 0.49 -0.13 -0.55 8.43 8.25 1qcvA16 GLY 26 HA2 -0.01 0.26 0.14 -0.51 4.01 3.89 1qcvA16 GLY 26 HA3 0.00 0.02 0.49 -0.51 4.01 4.02 1qcvA16 THR 27 H 0.04 0.14 -0.08 -0.55 8.28 7.83 1qcvA16 THR 27 HA -0.02 0.15 0.75 -0.75 4.39 4.52 1qcvA16 THR 27 HB 0.11 -0.04 0.04 -0.04 4.32 4.39 1qcvA16 THR 27 HG23 -0.16 -0.01 -0.25 -0.04 1.22 0.76 1qcvA16 LYS 28 H -0.04 0.20 0.04 -0.55 8.42 8.07 1qcvA16 LYS 28 HA 0.04 0.05 0.38 -0.75 4.32 4.03 1qcvA16 LYS 28 HB2 -0.05 0.07 0.17 -0.04 1.87 2.01 1qcvA16 LYS 28 HB3 -0.05 -0.12 0.04 -0.04 1.79 1.62 1qcvA16 LYS 28 HG2 0.03 0.02 0.02 -0.04 1.46 1.49 1qcvA16 LYS 28 HG3 0.06 0.01 0.02 -0.04 1.46 1.51 1qcvA16 LYS 28 HD2 0.01 0.03 -0.08 -0.04 1.69 1.61 1qcvA16 LYS 28 HD3 -0.01 0.02 0.03 -0.04 1.68 1.69 1qcvA16 LYS 28 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.93 1qcvA16 LYS 28 HE3 0.03 0.01 -0.05 -0.04 2.99 2.94 1qcvA16 PHE 29 H -0.06 0.17 0.21 -0.55 8.34 8.10 1qcvA16 PHE 29 HA -1.11 0.11 0.33 -0.75 4.62 3.19 1qcvA16 PHE 29 HB2 -1.21 0.03 0.13 -0.04 3.15 2.06 1qcvA16 PHE 29 HB3 -2.56 -0.06 0.05 -0.04 3.06 0.44 1qcvA16 PHE 29 HD2 -1.49 -0.02 -0.20 -0.04 7.28 5.53 1qcvA16 PHE 29 HE2 -0.64 0.06 -0.06 -0.04 7.38 6.69 1qcvA16 PHE 29 HZ -1.97 0.06 -0.03 -0.04 7.32 5.35 1qcvA16 GLU 30 H -0.30 -0.04 -0.53 -0.55 8.60 7.18 1qcvA16 GLU 30 HA -0.29 0.12 0.45 -0.75 4.29 3.81 1qcvA16 GLU 30 HB2 -0.02 0.04 0.02 -0.04 2.09 2.09 1qcvA16 GLU 30 HB3 0.03 -0.04 0.02 -0.04 1.99 1.95 1qcvA16 GLU 30 HG2 0.02 -0.09 -0.03 -0.04 2.34 2.19 1qcvA16 GLU 30 HG3 -0.09 0.07 -0.14 -0.04 2.34 2.14 1qcvA16 GLU 31 H -0.27 0.43 -0.23 -0.55 8.60 7.98 1qcvA16 GLU 31 HA -0.15 0.09 0.61 -0.75 4.29 4.09 1qcvA16 GLU 31 HB2 -0.10 -0.12 0.05 -0.04 2.09 1.87 1qcvA16 GLU 31 HB3 -0.16 0.04 0.04 -0.04 1.99 1.87 1qcvA16 GLU 31 HG2 -0.11 0.04 -0.02 -0.04 2.34 2.20 1qcvA16 GLU 31 HG3 -0.08 -0.01 0.07 -0.04 2.34 2.27 1qcvA16 LEU 32 H -0.54 0.13 -0.31 -0.55 8.37 7.11 1qcvA16 LEU 32 HA -0.36 -0.04 0.27 -0.75 4.35 3.46 1qcvA16 LEU 32 HB2 -1.15 0.14 0.06 -0.04 1.64 0.66 1qcvA16 LEU 32 HB3 -0.91 0.11 -0.01 -0.04 1.64 0.79 1qcvA16 LEU 32 HG -0.76 -0.04 -0.15 -0.04 1.64 0.65 1qcvA16 LEU 32 HD13 -2.72 -0.03 -0.06 -0.04 0.93 -1.92 1qcvA16 LEU 32 HD23 -0.36 -0.01 -0.02 -0.04 0.89 0.47 1qcvA16 PRO 33 HA -0.12 0.15 0.60 -0.51 4.44 4.56 1qcvA16 PRO 33 HB2 -0.04 -0.04 0.17 -0.04 2.28 2.33 1qcvA16 PRO 33 HB3 -0.07 0.02 0.11 -0.04 2.02 2.03 1qcvA16 PRO 33 HG2 -0.01 0.12 0.00 -0.04 2.03 2.10 1qcvA16 PRO 33 HG3 -0.06 0.01 0.06 -0.04 2.03 2.00 1qcvA16 PRO 33 HD2 -0.14 0.10 0.08 -0.04 3.68 3.67 1qcvA16 PRO 33 HD3 -0.19 0.05 0.18 -0.04 3.65 3.65 1qcvA16 ASP 34 H -0.05 0.06 0.14 -0.55 8.40 8.00 1qcvA16 ASP 34 HA -0.03 0.11 0.54 -0.75 4.63 4.49 1qcvA16 ASP 34 HB2 -0.01 -0.05 0.15 -0.04 2.71 2.76 1qcvA16 ASP 34 HB3 -0.03 0.02 0.12 -0.04 2.70 2.77 1qcvA16 ASP 35 H 0.01 0.12 0.13 -0.55 8.40 8.11 1qcvA16 ASP 35 HA -0.00 0.01 0.29 -0.75 4.63 4.18 1qcvA16 ASP 35 HB2 -0.00 -0.12 -0.31 -0.04 2.71 2.24 1qcvA16 ASP 35 HB3 0.01 0.23 0.11 -0.04 2.70 3.01 1qcvA16 TRP 36 H 0.13 0.07 -0.69 -0.55 7.97 6.93 1qcvA16 TRP 36 HA -0.11 0.09 0.63 -0.75 4.62 4.48 1qcvA16 TRP 36 HB2 -0.20 0.09 -0.13 -0.04 3.23 2.94 1qcvA16 TRP 36 HB3 -0.32 0.04 0.01 -0.04 3.23 2.92 1qcvA16 TRP 36 HD1 -0.16 0.07 -0.09 -0.04 7.22 7.01 1qcvA16 TRP 36 HE1 -0.11 -0.07 -0.12 -0.04 10.20 9.87 1qcvA16 TRP 36 HE3 -0.41 -0.01 -0.61 -0.04 7.59 6.52 1qcvA16 TRP 36 HZ2 0.02 -0.06 -0.05 -0.04 7.44 7.31 1qcvA16 TRP 36 HZ3 -0.29 -0.03 -0.13 -0.04 7.13 6.63 1qcvA16 TRP 36 HH2 0.52 -0.02 -0.11 -0.04 7.19 7.53 1qcvA16 VAL 37 H -0.72 0.14 -0.09 -0.55 8.24 7.03 1qcvA16 VAL 37 HA -0.02 0.03 0.30 -0.75 4.13 3.69 1qcvA16 VAL 37 HB -0.06 0.08 -0.27 -0.04 2.12 1.83 1qcvA16 VAL 37 HG13 0.19 -0.04 -0.28 -0.04 0.97 0.80 1qcvA16 VAL 37 HG23 -0.08 0.03 -0.43 -0.04 0.95 0.43 1qcvA16 ALA 38 H -0.27 0.32 0.04 -0.55 8.40 7.94 1qcvA16 ALA 38 HA -0.45 0.06 0.45 -0.75 4.34 3.64 1qcvA16 ALA 38 HB3 -0.42 -0.06 -0.14 -0.04 1.41 0.75 1qcvA16 PRO 39 HA -0.09 0.14 0.46 -0.51 4.44 4.43 1qcvA16 PRO 39 HB2 -0.05 0.04 0.02 -0.04 2.28 2.25 1qcvA16 PRO 39 HB3 -0.06 0.04 0.11 -0.04 2.02 2.07 1qcvA16 PRO 39 HG2 -0.06 -0.02 0.09 -0.04 2.03 2.00 1qcvA16 PRO 39 HG3 -0.04 0.05 0.09 -0.04 2.03 2.09 1qcvA16 PRO 39 HD2 -0.16 0.06 0.25 -0.04 3.68 3.79 1qcvA16 PRO 39 HD3 -0.12 0.15 0.19 -0.04 3.65 3.82 1qcvA16 ILE 40 H -0.11 -0.05 -0.18 -0.55 8.25 7.37 1qcvA16 ILE 40 HA -0.05 0.16 0.53 -0.75 4.18 4.07 1qcvA16 ILE 40 HB -0.04 0.12 -0.26 -0.04 1.89 1.68 1qcvA16 ILE 40 HG12 -0.02 -0.04 -0.05 -0.04 1.49 1.33 1qcvA16 ILE 40 HG13 -0.03 -0.01 -0.21 -0.04 1.21 0.92 1qcvA16 ILE 40 HG23 -0.04 -0.03 -0.04 -0.04 0.93 0.78 1qcvA16 ILE 40 HD13 -0.02 0.02 0.07 -0.04 0.88 0.91 1qcvA16 THR 41 H -0.08 -0.07 0.10 -0.55 8.28 7.68 1qcvA16 THR 41 HA -0.04 0.09 0.52 -0.75 4.39 4.20 1qcvA16 THR 41 HB -0.05 -0.06 -0.02 -0.04 4.32 4.15 1qcvA16 THR 41 HG23 -0.02 0.02 -0.02 -0.04 1.22 1.16 1qcvA16 GLY 42 H -0.02 0.04 0.12 -0.55 8.43 8.02 1qcvA16 GLY 42 HA2 0.03 -0.01 0.32 -0.51 4.01 3.84 1qcvA16 GLY 42 HA3 0.03 0.10 0.35 -0.51 4.01 3.98 1qcvA16 ALA 43 H 0.15 0.16 0.00 -0.55 8.40 8.16 1qcvA16 ALA 43 HA 0.02 0.09 0.34 -0.75 4.34 4.04 1qcvA16 ALA 43 HB3 0.03 -0.03 -0.20 -0.04 1.41 1.17 1qcvA16 PRO 44 HA 0.07 0.11 0.62 -0.51 4.44 4.74 1qcvA16 PRO 44 HB2 0.10 0.01 -0.13 -0.04 2.28 2.22 1qcvA16 PRO 44 HB3 0.07 0.04 0.02 -0.04 2.02 2.11 1qcvA16 PRO 44 HG2 0.12 0.09 -0.06 -0.04 2.03 2.15 1qcvA16 PRO 44 HG3 0.07 0.06 0.01 -0.04 2.03 2.13 1qcvA16 PRO 44 HD2 0.15 -0.02 0.16 -0.04 3.68 3.94 1qcvA16 PRO 44 HD3 0.08 0.16 0.09 -0.04 3.65 3.93 1qcvA16 LYS 45 H 0.06 0.13 0.13 -0.55 8.42 8.19 1qcvA16 LYS 45 HA 0.05 0.15 0.34 -0.75 4.32 4.11 1qcvA16 LYS 45 HB2 -0.03 -0.09 0.17 -0.04 1.87 1.88 1qcvA16 LYS 45 HB3 -0.09 0.02 -0.04 -0.04 1.79 1.64 1qcvA16 LYS 45 HG2 -0.09 0.05 0.06 -0.04 1.46 1.44 1qcvA16 LYS 45 HG3 -0.25 0.11 -0.05 -0.04 1.46 1.24 1qcvA16 LYS 45 HD2 -0.66 -0.10 0.01 -0.04 1.69 0.89 1qcvA16 LYS 45 HD3 -0.59 0.02 -0.01 -0.04 1.68 1.07 1qcvA16 LYS 45 HE2 -1.94 -0.10 0.00 -0.04 2.99 0.91 1qcvA16 LYS 45 HE3 -0.70 0.13 -0.10 -0.04 2.99 2.28 1qcvA16 SER 46 H 0.10 0.04 -0.19 -0.55 8.46 7.87 1qcvA16 SER 46 HA 0.22 0.06 0.41 -0.75 4.49 4.43 1qcvA16 SER 46 HB2 0.09 -0.05 0.12 -0.04 3.95 4.08 1qcvA16 SER 46 HB3 0.11 0.03 0.19 -0.04 3.93 4.22 1qcvA16 GLU 47 H 0.48 0.69 0.09 -0.55 8.60 9.31 1qcvA16 GLU 47 HA 0.19 0.09 0.57 -0.75 4.29 4.38 1qcvA16 GLU 47 HB2 0.21 -0.00 -0.45 -0.04 2.09 1.81 1qcvA16 GLU 47 HB3 0.37 0.07 -0.00 -0.04 1.99 2.39 1qcvA16 GLU 47 HG2 0.09 -0.08 0.22 -0.04 2.34 2.52 1qcvA16 GLU 47 HG3 0.10 0.04 0.12 -0.04 2.34 2.56 1qcvA16 PHE 48 H 0.53 0.07 0.17 -0.55 8.34 8.56 1qcvA16 PHE 48 HA 0.17 0.16 0.95 -0.75 4.62 5.15 1qcvA16 PHE 48 HB2 0.32 0.01 0.08 -0.04 3.15 3.53 1qcvA16 PHE 48 HB3 0.19 -0.11 0.04 -0.04 3.06 3.14 1qcvA16 PHE 48 HD2 0.30 -0.10 -0.37 -0.04 7.28 7.07 1qcvA16 PHE 48 HE2 0.69 0.01 -0.16 -0.04 7.38 7.88 1qcvA16 PHE 48 HZ 0.52 0.07 -0.10 -0.04 7.32 7.77 1qcvA16 GLU 49 H 0.13 0.35 0.15 -0.55 8.60 8.69 1qcvA16 GLU 49 HA -0.22 0.02 0.66 -0.75 4.29 3.99 1qcvA16 GLU 49 HB2 -0.04 -0.01 -0.38 -0.04 2.09 1.61 1qcvA16 GLU 49 HB3 -0.10 0.00 0.09 -0.04 1.99 1.94 1qcvA16 GLU 49 HG2 -0.09 -0.01 -0.01 -0.04 2.34 2.19 1qcvA16 GLU 49 HG3 -0.17 -0.02 0.06 -0.04 2.34 2.17 1qcvA16 LYS 50 H -0.73 0.08 0.13 -0.55 8.42 7.34 1qcvA16 LYS 50 HA -1.17 0.21 0.59 -0.75 4.32 3.21 1qcvA16 LYS 50 HB2 -0.46 0.05 0.06 -0.04 1.87 1.48 1qcvA16 LYS 50 HB3 -0.51 -0.13 0.23 -0.04 1.79 1.33 1qcvA16 LYS 50 HG2 -2.66 0.03 0.08 -0.04 1.46 -1.13 1qcvA16 LYS 50 HG3 -1.02 0.01 0.10 -0.04 1.46 0.51 1qcvA16 LYS 50 HD2 -0.15 0.02 0.02 -0.04 1.69 1.54 1qcvA16 LYS 50 HD3 -0.25 -0.01 0.04 -0.04 1.68 1.42 1qcvA16 LYS 50 HE2 -0.21 0.00 0.07 -0.04 2.99 2.81 1qcvA16 LYS 50 HE3 0.52 -0.02 0.01 -0.04 2.99 3.45 1qcvA16 LEU 51 H -0.29 0.09 0.29 -0.55 8.37 7.92 1qcvA16 LEU 51 HA -0.12 0.20 0.72 -0.75 4.35 4.39 1qcvA16 LEU 51 HB2 -0.08 -0.05 0.08 -0.04 1.64 1.54 1qcvA16 LEU 51 HB3 -0.08 -0.07 0.14 -0.04 1.64 1.59 1qcvA16 LEU 51 HG -0.06 0.07 0.11 -0.04 1.64 1.73 1qcvA16 LEU 51 HD13 -0.02 -0.01 -0.00 -0.04 0.93 0.85 1qcvA16 LEU 51 HD23 -0.04 -0.00 -0.11 -0.04 0.89 0.69 1qcvA16 GLU 52 H -0.16 -0.11 0.07 -0.55 8.60 7.86 1qcvA16 GLU 52 HA -0.06 0.03 0.31 -0.75 4.29 3.82 1qcvA16 GLU 52 HB2 -0.06 -0.05 0.12 -0.04 2.09 2.06 1qcvA16 GLU 52 HB3 -0.08 -0.00 0.14 -0.04 1.99 2.01 1qcvA16 GLU 52 HG2 -0.19 -0.14 -0.02 -0.04 2.34 1.94 1qcvA16 GLU 52 HG3 -0.12 0.10 -0.34 -0.04 2.34 1.94 1qcvA16 ASP 53 H -0.05 0.04 0.05 -0.55 8.40 7.89 1qcvA16 ASP 53 HA -0.06 0.12 0.25 -0.75 4.63 4.19 1qcvA16 ASP 53 HB2 -0.05 0.33 -0.36 -0.04 2.71 2.58 1qcvA16 ASP 53 HB3 -0.04 -0.05 -0.05 -0.04 2.70 2.52