============================================================================= 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 -0.086 -2.275 -3.633 -99.200 -91.000 TRP6 3 1.020 -1.029 -0.849 -5.307 -99.200 -91.000 TYR 10 0.840 -0.916 5.693 4.426 -99.200 -91.000 TYR 12 0.840 -3.571 -4.384 0.840 -99.200 -91.000 PHE 29 1.000 -3.924 0.094 -2.229 -99.200 -91.000 TRP 36 1.040 -7.461 -0.956 2.720 -99.200 -91.000 TRP6 36 1.020 -5.588 0.526 2.538 -99.200 -91.000 PHE 48 1.000 -2.017 3.264 0.481 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qcvA4 ALA 1 HA 0.02 -0.03 0.22 -0.75 4.34 3.79 1qcvA4 ALA 1 HB3 0.03 -0.00 0.03 -0.04 1.41 1.43 1qcvA4 LYS 2 H 0.03 0.09 0.10 -0.55 8.42 8.09 1qcvA4 LYS 2 HA 0.21 0.22 0.96 -0.75 4.32 4.96 1qcvA4 LYS 2 HB2 0.06 0.03 -0.02 -0.04 1.87 1.89 1qcvA4 LYS 2 HB3 0.14 -0.11 -0.14 -0.04 1.79 1.64 1qcvA4 LYS 2 HG2 0.06 0.04 -0.14 -0.04 1.46 1.38 1qcvA4 LYS 2 HG3 0.05 -0.01 -0.29 -0.04 1.46 1.17 1qcvA4 LYS 2 HD2 0.02 0.04 -0.09 -0.04 1.69 1.62 1qcvA4 LYS 2 HD3 0.03 -0.08 -0.02 -0.04 1.68 1.56 1qcvA4 LYS 2 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 1qcvA4 LYS 2 HE3 0.04 0.01 -0.06 -0.04 2.99 2.94 1qcvA4 TRP 3 H 0.36 0.12 0.06 -0.55 7.97 7.97 1qcvA4 TRP 3 HA -0.04 0.10 0.81 -0.75 4.62 4.74 1qcvA4 TRP 3 HB2 0.11 -0.04 0.16 -0.04 3.23 3.42 1qcvA4 TRP 3 HB3 -0.17 -0.03 -0.08 -0.04 3.23 2.90 1qcvA4 TRP 3 HD1 0.10 0.01 -0.49 -0.04 7.22 6.80 1qcvA4 TRP 3 HE1 0.07 0.02 -0.01 -0.04 10.20 10.24 1qcvA4 TRP 3 HE3 -0.66 -0.06 -0.20 -0.04 7.59 6.64 1qcvA4 TRP 3 HZ2 0.05 0.01 0.00 -0.04 7.44 7.46 1qcvA4 TRP 3 HZ3 -0.06 0.10 -0.14 -0.04 7.13 6.99 1qcvA4 TRP 3 HH2 0.06 0.06 -0.04 -0.04 7.19 7.23 1qcvA4 VAL 4 H -0.08 0.72 0.21 -0.55 8.24 8.54 1qcvA4 VAL 4 HA -0.03 0.60 0.99 -0.75 4.13 4.94 1qcvA4 VAL 4 HB -0.02 -0.05 -0.10 -0.04 2.12 1.91 1qcvA4 VAL 4 HG13 -0.09 -0.02 -0.02 -0.04 0.97 0.81 1qcvA4 VAL 4 HG23 -0.07 -0.05 -0.13 -0.04 0.95 0.65 1qcvA4 LEU 5 H -0.23 0.19 0.15 -0.55 8.37 7.94 1qcvA4 LEU 5 HA -0.12 0.24 0.90 -0.75 4.35 4.62 1qcvA4 LEU 5 HB2 -0.53 0.01 0.11 -0.04 1.64 1.19 1qcvA4 LEU 5 HB3 -0.39 -0.37 0.27 -0.04 1.64 1.11 1qcvA4 LEU 5 HG 0.02 0.25 0.12 -0.04 1.64 1.99 1qcvA4 LEU 5 HD13 0.27 0.01 -0.04 -0.04 0.93 1.13 1qcvA4 LEU 5 HD23 -0.02 -0.05 0.04 -0.04 0.89 0.82 1qcvA4 LYS 6 H -0.07 0.26 0.11 -0.55 8.42 8.17 1qcvA4 LYS 6 HA -0.08 0.09 0.28 -0.75 4.32 3.87 1qcvA4 LYS 6 HB2 -0.03 -0.04 0.12 -0.04 1.87 1.88 1qcvA4 LYS 6 HB3 -0.04 0.05 0.00 -0.04 1.79 1.76 1qcvA4 LYS 6 HG2 -0.06 -0.02 0.06 -0.04 1.46 1.40 1qcvA4 LYS 6 HG3 -0.04 0.03 0.04 -0.04 1.46 1.45 1qcvA4 LYS 6 HD2 -0.04 0.01 0.01 -0.04 1.69 1.62 1qcvA4 LYS 6 HD3 -0.06 0.00 -0.03 -0.04 1.68 1.56 1qcvA4 LYS 6 HE2 -0.04 -0.00 -0.00 -0.04 2.99 2.90 1qcvA4 LYS 6 HE3 -0.04 -0.00 -0.02 -0.04 2.99 2.89 1qcvA4 ILE 7 H -0.06 0.02 -0.21 -0.55 8.25 7.45 1qcvA4 ILE 7 HA -0.05 0.09 0.40 -0.75 4.18 3.86 1qcvA4 ILE 7 HB -0.03 -0.09 0.09 -0.04 1.89 1.81 1qcvA4 ILE 7 HG12 -0.01 -0.09 0.07 -0.04 1.49 1.42 1qcvA4 ILE 7 HG13 0.02 0.07 0.05 -0.04 1.21 1.32 1qcvA4 ILE 7 HG23 -0.01 0.01 -0.05 -0.04 0.93 0.84 1qcvA4 ILE 7 HD13 -0.01 0.01 -0.01 -0.04 0.88 0.83 1qcvA4 THR 8 H -0.24 -0.10 -0.15 -0.55 8.28 7.24 1qcvA4 THR 8 HA -0.22 0.21 0.78 -0.75 4.39 4.41 1qcvA4 THR 8 HB -0.72 0.03 -0.00 -0.04 4.32 3.59 1qcvA4 THR 8 HG23 -0.12 0.02 -0.11 -0.04 1.22 0.97 1qcvA4 GLY 9 H -0.50 -0.17 0.26 -0.55 8.43 7.48 1qcvA4 GLY 9 HA2 -0.16 0.05 0.31 -0.51 4.01 3.70 1qcvA4 GLY 9 HA3 -0.15 0.23 0.90 -0.51 4.01 4.48 1qcvA4 TYR 10 H -0.63 -0.16 0.21 -0.55 8.29 7.16 1qcvA4 TYR 10 HA 0.08 0.09 0.35 -0.75 4.56 4.32 1qcvA4 TYR 10 HB2 -0.72 -0.07 0.06 -0.04 3.06 2.29 1qcvA4 TYR 10 HB3 0.36 0.01 0.07 -0.04 2.98 3.37 1qcvA4 TYR 10 HD2 -0.50 0.02 -0.00 -0.04 7.15 6.63 1qcvA4 TYR 10 HE2 0.11 0.07 -0.05 -0.04 6.85 6.94 1qcvA4 ILE 11 H 0.39 0.09 0.07 -0.55 8.25 8.25 1qcvA4 ILE 11 HA 0.22 0.31 0.72 -0.75 4.18 4.68 1qcvA4 ILE 11 HB 0.16 -0.04 0.20 -0.04 1.89 2.17 1qcvA4 ILE 11 HG12 0.11 0.05 -0.47 -0.04 1.49 1.13 1qcvA4 ILE 11 HG13 0.07 -0.04 -0.06 -0.04 1.21 1.15 1qcvA4 ILE 11 HG23 0.10 -0.03 -0.05 -0.04 0.93 0.91 1qcvA4 ILE 11 HD13 0.04 0.01 -0.05 -0.04 0.88 0.84 1qcvA4 TYR 12 H 0.55 0.38 0.18 -0.55 8.29 8.85 1qcvA4 TYR 12 HA 0.27 0.13 0.66 -0.75 4.56 4.87 1qcvA4 TYR 12 HB2 0.20 0.02 0.09 -0.04 3.06 3.33 1qcvA4 TYR 12 HB3 0.16 -0.07 0.23 -0.04 2.98 3.26 1qcvA4 TYR 12 HD2 -0.05 -0.07 0.02 -0.04 7.15 7.00 1qcvA4 TYR 12 HE2 -0.17 -0.03 -0.11 -0.04 6.85 6.49 1qcvA4 ASP 13 H -0.10 0.28 0.24 -0.55 8.40 8.28 1qcvA4 ASP 13 HA -0.03 0.13 0.57 -0.75 4.63 4.54 1qcvA4 ASP 13 HB2 -0.02 0.11 0.18 -0.04 2.71 2.94 1qcvA4 ASP 13 HB3 -0.11 -0.11 0.28 -0.04 2.70 2.72 1qcvA4 GLU 14 H -0.08 0.50 0.35 -0.55 8.60 8.82 1qcvA4 GLU 14 HA -0.44 0.07 0.35 -0.75 4.29 3.51 1qcvA4 GLU 14 HB2 0.26 -0.05 0.17 -0.04 2.09 2.43 1qcvA4 GLU 14 HB3 0.14 0.19 0.10 -0.04 1.99 2.38 1qcvA4 GLU 14 HG2 0.07 -0.05 -0.26 -0.04 2.34 2.07 1qcvA4 GLU 14 HG3 0.20 -0.12 0.05 -0.04 2.34 2.43 1qcvA4 ASP 15 H -0.05 0.13 -0.52 -0.55 8.40 7.41 1qcvA4 ASP 15 HA -0.01 0.07 0.36 -0.75 4.63 4.30 1qcvA4 ASP 15 HB2 -0.02 -0.06 0.03 -0.04 2.71 2.63 1qcvA4 ASP 15 HB3 -0.01 -0.00 -0.05 -0.04 2.70 2.60 1qcvA4 ALA 16 H -0.12 0.42 -0.19 -0.55 8.40 7.97 1qcvA4 ALA 16 HA -0.03 0.18 0.85 -0.75 4.34 4.59 1qcvA4 ALA 16 HB3 -0.03 -0.01 0.00 -0.04 1.41 1.32 1qcvA4 GLY 17 H -0.26 0.82 0.19 -0.55 8.43 8.64 1qcvA4 GLY 17 HA2 -0.18 0.00 0.28 -0.51 4.01 3.60 1qcvA4 GLY 17 HA3 0.02 0.32 0.84 -0.51 4.01 4.68 1qcvA4 ASP 18 H 0.09 0.31 -0.19 -0.55 8.40 8.06 1qcvA4 ASP 18 HA 0.15 0.06 0.41 -0.75 4.63 4.49 1qcvA4 ASP 18 HB2 0.59 0.09 -0.63 -0.04 2.71 2.73 1qcvA4 ASP 18 HB3 0.39 -0.07 0.03 -0.04 2.70 3.01 1qcvA4 PRO 19 HA 0.05 0.15 0.44 -0.51 4.44 4.56 1qcvA4 PRO 19 HB2 0.03 0.07 0.02 -0.04 2.28 2.35 1qcvA4 PRO 19 HB3 0.03 0.08 0.10 -0.04 2.02 2.19 1qcvA4 PRO 19 HG2 0.05 0.03 0.03 -0.04 2.03 2.10 1qcvA4 PRO 19 HG3 0.03 0.09 0.03 -0.04 2.03 2.14 1qcvA4 PRO 19 HD2 0.07 0.10 0.13 -0.04 3.68 3.94 1qcvA4 PRO 19 HD3 0.04 0.17 0.00 -0.04 3.65 3.83 1qcvA4 ASP 20 H 0.09 0.05 -0.33 -0.55 8.40 7.65 1qcvA4 ASP 20 HA 0.03 0.15 0.52 -0.75 4.63 4.58 1qcvA4 ASP 20 HB2 0.05 -0.00 0.05 -0.04 2.71 2.77 1qcvA4 ASP 20 HB3 0.07 -0.03 0.02 -0.04 2.70 2.72 1qcvA4 ASN 21 H 0.10 0.04 -0.29 -0.55 8.53 7.84 1qcvA4 ASN 21 HA -0.06 0.17 0.58 -0.75 4.76 4.70 1qcvA4 ASN 21 HB2 0.18 -0.10 0.01 -0.04 2.88 2.92 1qcvA4 ASN 21 HB3 0.02 0.06 -0.02 -0.04 2.79 2.81 1qcvA4 ASN 21 HD21 -0.10 -0.06 -0.05 -0.04 7.03 6.78 1qcvA4 ASN 21 HD22 -0.58 0.00 -0.05 -0.04 7.74 7.08 1qcvA4 GLY 22 H 0.04 0.10 -0.72 -0.55 8.43 7.31 1qcvA4 GLY 22 HA2 0.03 0.01 0.28 -0.51 4.01 3.83 1qcvA4 GLY 22 HA3 0.02 0.02 0.32 -0.51 4.01 3.86 1qcvA4 ILE 23 H 0.08 0.20 -0.03 -0.55 8.25 7.95 1qcvA4 ILE 23 HA 0.07 0.20 0.80 -0.75 4.18 4.49 1qcvA4 ILE 23 HB 0.18 -0.13 -0.10 -0.04 1.89 1.80 1qcvA4 ILE 23 HG12 0.21 -0.08 -0.77 -0.04 1.49 0.81 1qcvA4 ILE 23 HG13 0.51 -0.09 -0.20 -0.04 1.21 1.39 1qcvA4 ILE 23 HG23 0.09 0.05 -0.05 -0.04 0.93 0.98 1qcvA4 ILE 23 HD13 0.19 0.09 -0.14 -0.04 0.88 0.97 1qcvA4 SER 24 H 0.03 0.08 0.05 -0.55 8.46 8.07 1qcvA4 SER 24 HA 0.02 0.10 0.41 -0.75 4.49 4.26 1qcvA4 SER 24 HB2 0.00 -0.08 0.04 -0.04 3.95 3.87 1qcvA4 SER 24 HB3 0.00 0.14 -0.22 -0.04 3.93 3.81 1qcvA4 PRO 25 HA 0.01 0.33 0.53 -0.51 4.44 4.81 1qcvA4 PRO 25 HB2 0.00 0.03 0.05 -0.04 2.28 2.33 1qcvA4 PRO 25 HB3 0.01 -0.01 0.13 -0.04 2.02 2.11 1qcvA4 PRO 25 HG2 0.01 0.03 0.14 -0.04 2.03 2.16 1qcvA4 PRO 25 HG3 0.01 0.00 0.10 -0.04 2.03 2.10 1qcvA4 PRO 25 HD2 0.01 0.06 0.17 -0.04 3.68 3.87 1qcvA4 PRO 25 HD3 0.01 0.14 0.20 -0.04 3.65 3.96 1qcvA4 GLY 26 H -0.01 0.24 -0.33 -0.55 8.43 7.79 1qcvA4 GLY 26 HA2 -0.01 0.30 0.20 -0.51 4.01 3.99 1qcvA4 GLY 26 HA3 0.00 0.03 0.46 -0.51 4.01 3.99 1qcvA4 THR 27 H 0.03 0.15 -0.05 -0.55 8.28 7.87 1qcvA4 THR 27 HA -0.00 0.16 0.78 -0.75 4.39 4.57 1qcvA4 THR 27 HB 0.09 -0.03 -0.01 -0.04 4.32 4.33 1qcvA4 THR 27 HG23 -0.12 -0.01 -0.27 -0.04 1.22 0.78 1qcvA4 LYS 28 H -0.01 0.20 0.03 -0.55 8.42 8.08 1qcvA4 LYS 28 HA 0.07 0.04 0.38 -0.75 4.32 4.05 1qcvA4 LYS 28 HB2 -0.01 0.09 0.16 -0.04 1.87 2.06 1qcvA4 LYS 28 HB3 -0.04 -0.15 0.04 -0.04 1.79 1.60 1qcvA4 LYS 28 HG2 0.07 0.03 0.01 -0.04 1.46 1.52 1qcvA4 LYS 28 HG3 0.12 -0.02 0.05 -0.04 1.46 1.57 1qcvA4 LYS 28 HD2 0.07 0.04 -0.04 -0.04 1.69 1.72 1qcvA4 LYS 28 HD3 0.04 0.00 -0.03 -0.04 1.68 1.65 1qcvA4 LYS 28 HE2 0.02 0.06 -0.01 -0.04 2.99 3.02 1qcvA4 LYS 28 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96 1qcvA4 PHE 29 H -0.10 0.16 0.23 -0.55 8.34 8.08 1qcvA4 PHE 29 HA -1.21 0.11 0.35 -0.75 4.62 3.11 1qcvA4 PHE 29 HB2 -1.38 0.04 0.15 -0.04 3.15 1.92 1qcvA4 PHE 29 HB3 -2.66 -0.07 0.10 -0.04 3.06 0.39 1qcvA4 PHE 29 HD2 -1.70 -0.00 -0.20 -0.04 7.28 5.34 1qcvA4 PHE 29 HE2 -1.34 0.05 -0.02 -0.04 7.38 6.03 1qcvA4 PHE 29 HZ -1.30 -0.01 -0.00 -0.04 7.32 5.97 1qcvA4 GLU 30 H -0.29 0.01 -0.32 -0.55 8.60 7.46 1qcvA4 GLU 30 HA -0.20 0.09 0.39 -0.75 4.29 3.81 1qcvA4 GLU 30 HB2 0.04 0.04 0.03 -0.04 2.09 2.16 1qcvA4 GLU 30 HB3 0.16 -0.04 0.04 -0.04 1.99 2.11 1qcvA4 GLU 30 HG2 0.10 -0.10 -0.03 -0.04 2.34 2.27 1qcvA4 GLU 30 HG3 -0.03 0.09 -0.19 -0.04 2.34 2.17 1qcvA4 GLU 31 H -0.23 0.32 -0.44 -0.55 8.60 7.69 1qcvA4 GLU 31 HA -0.12 0.08 0.59 -0.75 4.29 4.09 1qcvA4 GLU 31 HB2 -0.07 -0.13 0.04 -0.04 2.09 1.88 1qcvA4 GLU 31 HB3 -0.13 0.07 0.03 -0.04 1.99 1.92 1qcvA4 GLU 31 HG2 -0.09 0.04 0.04 -0.04 2.34 2.29 1qcvA4 GLU 31 HG3 -0.05 -0.02 0.05 -0.04 2.34 2.27 1qcvA4 LEU 32 H -0.47 0.19 -0.26 -0.55 8.37 7.28 1qcvA4 LEU 32 HA -0.25 -0.05 0.31 -0.75 4.35 3.60 1qcvA4 LEU 32 HB2 -0.95 0.22 0.14 -0.04 1.64 1.01 1qcvA4 LEU 32 HB3 -0.53 0.08 0.01 -0.04 1.64 1.16 1qcvA4 LEU 32 HG -0.52 -0.03 -0.13 -0.04 1.64 0.92 1qcvA4 LEU 32 HD13 -1.77 -0.04 -0.05 -0.04 0.93 -0.96 1qcvA4 LEU 32 HD23 -0.16 -0.01 -0.00 -0.04 0.89 0.67 1qcvA4 PRO 33 HA -0.10 0.20 0.55 -0.51 4.44 4.58 1qcvA4 PRO 33 HB2 -0.05 -0.15 0.15 -0.04 2.28 2.18 1qcvA4 PRO 33 HB3 -0.06 0.09 0.13 -0.04 2.02 2.14 1qcvA4 PRO 33 HG2 -0.04 -0.02 0.02 -0.04 2.03 1.95 1qcvA4 PRO 33 HG3 -0.05 0.08 0.08 -0.04 2.03 2.10 1qcvA4 PRO 33 HD2 -0.09 0.08 0.14 -0.04 3.68 3.76 1qcvA4 PRO 33 HD3 -0.12 0.13 0.20 -0.04 3.65 3.82 1qcvA4 ASP 34 H -0.06 0.14 0.15 -0.55 8.40 8.08 1qcvA4 ASP 34 HA -0.06 0.16 0.37 -0.75 4.63 4.35 1qcvA4 ASP 34 HB2 -0.04 0.06 0.06 -0.04 2.71 2.76 1qcvA4 ASP 34 HB3 -0.04 -0.01 0.12 -0.04 2.70 2.73 1qcvA4 ASP 35 H -0.04 -0.03 -0.43 -0.55 8.40 7.36 1qcvA4 ASP 35 HA -0.06 0.04 0.30 -0.75 4.63 4.16 1qcvA4 ASP 35 HB2 -0.02 -0.03 -0.00 -0.04 2.71 2.61 1qcvA4 ASP 35 HB3 -0.04 0.07 0.03 -0.04 2.70 2.71 1qcvA4 TRP 36 H 0.03 0.33 -0.71 -0.55 7.97 7.06 1qcvA4 TRP 36 HA -0.21 0.10 0.78 -0.75 4.62 4.54 1qcvA4 TRP 36 HB2 -0.32 -0.05 -0.05 -0.04 3.23 2.77 1qcvA4 TRP 36 HB3 -0.53 0.06 0.06 -0.04 3.23 2.78 1qcvA4 TRP 36 HD1 -0.19 0.04 -0.11 -0.04 7.22 6.92 1qcvA4 TRP 36 HE1 0.00 -0.06 -0.09 -0.04 10.20 10.01 1qcvA4 TRP 36 HE3 -0.59 0.10 -0.72 -0.04 7.59 6.33 1qcvA4 TRP 36 HZ2 0.20 -0.04 -0.05 -0.04 7.44 7.51 1qcvA4 TRP 36 HZ3 -1.08 -0.08 -0.14 -0.04 7.13 5.79 1qcvA4 TRP 36 HH2 0.35 -0.09 -0.08 -0.04 7.19 7.32 1qcvA4 VAL 37 H -0.50 0.26 0.08 -0.55 8.24 7.53 1qcvA4 VAL 37 HA 0.09 -0.02 0.33 -0.75 4.13 3.77 1qcvA4 VAL 37 HB -0.01 0.27 -0.33 -0.04 2.12 2.01 1qcvA4 VAL 37 HG13 -0.08 0.01 -0.24 -0.04 0.97 0.61 1qcvA4 VAL 37 HG23 0.04 -0.03 -0.32 -0.04 0.95 0.60 1qcvA4 ALA 38 H 0.10 0.13 -0.02 -0.55 8.40 8.06 1qcvA4 ALA 38 HA -0.19 0.18 0.63 -0.75 4.34 4.21 1qcvA4 ALA 38 HB3 0.09 -0.01 0.01 -0.04 1.41 1.47 1qcvA4 PRO 39 HA 0.01 0.25 0.36 -0.51 4.44 4.55 1qcvA4 PRO 39 HB2 -0.01 0.03 -0.02 -0.04 2.28 2.23 1qcvA4 PRO 39 HB3 -0.03 0.07 0.05 -0.04 2.02 2.06 1qcvA4 PRO 39 HG2 -0.03 -0.01 0.05 -0.04 2.03 1.99 1qcvA4 PRO 39 HG3 -0.07 0.09 0.07 -0.04 2.03 2.07 1qcvA4 PRO 39 HD2 -0.09 -0.02 0.26 -0.04 3.68 3.79 1qcvA4 PRO 39 HD3 -0.14 0.50 0.28 -0.04 3.65 4.24 1qcvA4 ILE 40 H 0.05 0.07 -0.20 -0.55 8.25 7.61 1qcvA4 ILE 40 HA 0.05 0.08 0.38 -0.75 4.18 3.93 1qcvA4 ILE 40 HB 0.18 -0.09 0.01 -0.04 1.89 1.95 1qcvA4 ILE 40 HG12 0.05 0.05 0.02 -0.04 1.49 1.56 1qcvA4 ILE 40 HG13 0.04 -0.05 0.05 -0.04 1.21 1.22 1qcvA4 ILE 40 HG23 0.07 0.02 -0.08 -0.04 0.93 0.89 1qcvA4 ILE 40 HD13 0.11 0.00 -0.00 -0.04 0.88 0.95 1qcvA4 THR 41 H 0.16 0.02 -0.43 -0.55 8.28 7.48 1qcvA4 THR 41 HA 0.08 0.18 0.54 -0.75 4.39 4.44 1qcvA4 THR 41 HB 0.08 -0.03 0.15 -0.04 4.32 4.49 1qcvA4 THR 41 HG23 0.05 0.02 -0.11 -0.04 1.22 1.14 1qcvA4 GLY 42 H 0.10 0.32 -0.00 -0.55 8.43 8.30 1qcvA4 GLY 42 HA2 0.14 0.06 0.48 -0.51 4.01 4.18 1qcvA4 GLY 42 HA3 0.20 -0.09 0.36 -0.51 4.01 3.96 1qcvA4 ALA 43 H 0.12 0.15 0.06 -0.55 8.40 8.18 1qcvA4 ALA 43 HA 0.03 0.05 0.33 -0.75 4.34 4.00 1qcvA4 ALA 43 HB3 0.04 -0.02 -0.19 -0.04 1.41 1.20 1qcvA4 PRO 44 HA 0.02 0.20 0.62 -0.51 4.44 4.77 1qcvA4 PRO 44 HB2 0.05 -0.11 0.03 -0.04 2.28 2.21 1qcvA4 PRO 44 HB3 0.04 0.07 0.05 -0.04 2.02 2.14 1qcvA4 PRO 44 HG2 0.08 0.11 -0.13 -0.04 2.03 2.06 1qcvA4 PRO 44 HG3 0.06 0.07 -0.01 -0.04 2.03 2.11 1qcvA4 PRO 44 HD2 0.11 -0.00 0.10 -0.04 3.68 3.84 1qcvA4 PRO 44 HD3 0.07 0.18 0.07 -0.04 3.65 3.92 1qcvA4 LYS 45 H 0.01 0.13 0.13 -0.55 8.42 8.15 1qcvA4 LYS 45 HA -0.02 0.17 0.46 -0.75 4.32 4.17 1qcvA4 LYS 45 HB2 -0.02 -0.06 0.18 -0.04 1.87 1.92 1qcvA4 LYS 45 HB3 -0.01 -0.01 -0.02 -0.04 1.79 1.71 1qcvA4 LYS 45 HG2 -0.15 0.04 -0.04 -0.04 1.46 1.27 1qcvA4 LYS 45 HG3 -0.16 0.09 -0.02 -0.04 1.46 1.33 1qcvA4 LYS 45 HD2 -0.38 -0.07 0.01 -0.04 1.69 1.21 1qcvA4 LYS 45 HD3 -0.44 -0.12 0.07 -0.04 1.68 1.14 1qcvA4 LYS 45 HE2 -0.39 0.12 -0.22 -0.04 2.99 2.46 1qcvA4 LYS 45 HE3 -0.68 0.15 -0.03 -0.04 2.99 2.39 1qcvA4 SER 46 H 0.09 0.05 -0.09 -0.55 8.46 7.96 1qcvA4 SER 46 HA 0.20 0.07 0.39 -0.75 4.49 4.40 1qcvA4 SER 46 HB2 0.09 -0.03 0.14 -0.04 3.95 4.11 1qcvA4 SER 46 HB3 0.10 0.05 0.18 -0.04 3.93 4.22 1qcvA4 GLU 47 H 0.32 0.58 0.17 -0.55 8.60 9.13 1qcvA4 GLU 47 HA 0.21 0.17 0.87 -0.75 4.29 4.78 1qcvA4 GLU 47 HB2 0.24 0.16 -0.24 -0.04 2.09 2.21 1qcvA4 GLU 47 HB3 0.48 -0.07 -0.00 -0.04 1.99 2.35 1qcvA4 GLU 47 HG2 0.18 0.06 0.15 -0.04 2.34 2.69 1qcvA4 GLU 47 HG3 0.18 -0.16 0.09 -0.04 2.34 2.41 1qcvA4 PHE 48 H 0.57 0.11 0.20 -0.55 8.34 8.67 1qcvA4 PHE 48 HA 0.20 0.01 0.42 -0.75 4.62 4.50 1qcvA4 PHE 48 HB2 -0.02 0.08 0.09 -0.04 3.15 3.26 1qcvA4 PHE 48 HB3 0.06 -0.09 -0.08 -0.04 3.06 2.91 1qcvA4 PHE 48 HD2 0.07 -0.04 -0.17 -0.04 7.28 7.09 1qcvA4 PHE 48 HE2 0.36 -0.04 -0.06 -0.04 7.38 7.59 1qcvA4 PHE 48 HZ 0.06 0.00 -0.06 -0.04 7.32 7.28 1qcvA4 GLU 49 H 0.12 0.12 -0.12 -0.55 8.60 8.17 1qcvA4 GLU 49 HA -0.10 0.06 0.76 -0.75 4.29 4.26 1qcvA4 GLU 49 HB2 -0.02 -0.14 -0.08 -0.04 2.09 1.80 1qcvA4 GLU 49 HB3 -0.10 0.08 0.27 -0.04 1.99 2.20 1qcvA4 GLU 49 HG2 -0.07 -0.04 0.05 -0.04 2.34 2.24 1qcvA4 GLU 49 HG3 -0.12 -0.01 0.11 -0.04 2.34 2.27 1qcvA4 LYS 50 H -0.89 0.11 0.12 -0.55 8.42 7.21 1qcvA4 LYS 50 HA -1.42 0.08 0.57 -0.75 4.32 2.78 1qcvA4 LYS 50 HB2 -0.93 0.04 0.12 -0.04 1.87 1.06 1qcvA4 LYS 50 HB3 -2.55 -0.01 0.15 -0.04 1.79 -0.66 1qcvA4 LYS 50 HG2 -0.61 0.02 0.10 -0.04 1.46 0.93 1qcvA4 LYS 50 HG3 -0.44 -0.11 -0.09 -0.04 1.46 0.78 1qcvA4 LYS 50 HD2 -0.21 0.02 -0.01 -0.04 1.69 1.45 1qcvA4 LYS 50 HD3 -0.29 0.03 -0.05 -0.04 1.68 1.32 1qcvA4 LYS 50 HE2 -0.07 0.02 -0.00 -0.04 2.99 2.90 1qcvA4 LYS 50 HE3 -0.45 -0.03 0.02 -0.04 2.99 2.50 1qcvA4 LEU 51 H -0.43 0.29 0.18 -0.55 8.37 7.86 1qcvA4 LEU 51 HA -0.17 0.18 0.62 -0.75 4.35 4.23 1qcvA4 LEU 51 HB2 -0.13 -0.03 0.10 -0.04 1.64 1.54 1qcvA4 LEU 51 HB3 -0.10 -0.02 0.22 -0.04 1.64 1.69 1qcvA4 LEU 51 HG -0.08 0.03 0.03 -0.04 1.64 1.57 1qcvA4 LEU 51 HD13 -0.03 -0.03 0.02 -0.04 0.93 0.85 1qcvA4 LEU 51 HD23 -0.07 0.04 0.02 -0.04 0.89 0.85 1qcvA4 GLU 52 H -0.24 0.23 -0.64 -0.55 8.60 7.40 1qcvA4 GLU 52 HA -0.11 0.02 0.32 -0.75 4.29 3.76 1qcvA4 GLU 52 HB2 -0.09 0.03 0.05 -0.04 2.09 2.03 1qcvA4 GLU 52 HB3 -0.17 -0.06 0.02 -0.04 1.99 1.75 1qcvA4 GLU 52 HG2 -0.18 0.03 -0.03 -0.04 2.34 2.12 1qcvA4 GLU 52 HG3 -0.12 0.02 -0.14 -0.04 2.34 2.06 1qcvA4 ASP 53 H -0.06 0.18 0.05 -0.55 8.40 8.03 1qcvA4 ASP 53 HA -0.05 0.12 0.26 -0.75 4.63 4.21 1qcvA4 ASP 53 HB2 -0.05 0.19 -0.60 -0.04 2.71 2.22 1qcvA4 ASP 53 HB3 -0.04 -0.03 -0.01 -0.04 2.70 2.58