============================================================================= 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 -0.294 -2.113 -3.774 -99.200 -91.000 TRP6 3 1.020 -1.374 -0.640 -5.324 -99.200 -91.000 TYR 10 0.840 -1.317 1.998 4.598 -99.200 -91.000 TYR 12 0.840 -3.233 -4.239 0.629 -99.200 -91.000 PHE 29 1.000 -3.752 -0.043 -2.422 -99.200 -91.000 TRP 36 1.040 -7.955 -0.858 2.265 -99.200 -91.000 TRP6 36 1.020 -5.983 0.432 1.827 -99.200 -91.000 PHE 48 1.000 -1.947 3.474 -0.017 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qcvA29 ALA 1 HA 0.01 -0.08 0.26 -0.75 4.34 3.78 1qcvA29 ALA 1 HB3 0.10 -0.00 0.06 -0.04 1.41 1.52 1qcvA29 LYS 2 H -0.00 0.06 0.17 -0.55 8.42 8.10 1qcvA29 LYS 2 HA 0.14 0.27 1.06 -0.75 4.32 5.04 1qcvA29 LYS 2 HB2 -0.00 0.01 -0.00 -0.04 1.87 1.83 1qcvA29 LYS 2 HB3 0.04 -0.03 -0.03 -0.04 1.79 1.72 1qcvA29 LYS 2 HG2 -0.01 -0.04 -0.11 -0.04 1.46 1.26 1qcvA29 LYS 2 HG3 0.00 -0.05 -0.32 -0.04 1.46 1.05 1qcvA29 LYS 2 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.60 1qcvA29 LYS 2 HD3 -0.01 0.02 -0.07 -0.04 1.68 1.59 1qcvA29 LYS 2 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.86 1qcvA29 LYS 2 HE3 -0.01 0.03 -0.06 -0.04 2.99 2.90 1qcvA29 TRP 3 H 0.29 0.12 0.23 -0.55 7.97 8.06 1qcvA29 TRP 3 HA -0.07 0.14 0.79 -0.75 4.62 4.73 1qcvA29 TRP 3 HB2 0.05 -0.03 0.23 -0.04 3.23 3.44 1qcvA29 TRP 3 HB3 -0.26 0.06 -0.03 -0.04 3.23 2.96 1qcvA29 TRP 3 HD1 0.04 -0.04 -0.55 -0.04 7.22 6.63 1qcvA29 TRP 3 HE1 0.06 -0.01 -0.04 -0.04 10.20 10.17 1qcvA29 TRP 3 HE3 -0.94 0.01 -0.10 -0.04 7.59 6.53 1qcvA29 TRP 3 HZ2 0.07 -0.01 -0.00 -0.04 7.44 7.46 1qcvA29 TRP 3 HZ3 0.04 0.08 -0.15 -0.04 7.13 7.06 1qcvA29 TRP 3 HH2 0.11 0.06 -0.06 -0.04 7.19 7.25 1qcvA29 VAL 4 H -0.07 0.55 0.03 -0.55 8.24 8.21 1qcvA29 VAL 4 HA -0.00 0.33 0.72 -0.75 4.13 4.43 1qcvA29 VAL 4 HB -0.04 -0.07 -0.02 -0.04 2.12 1.95 1qcvA29 VAL 4 HG13 -0.09 0.07 0.18 -0.04 0.97 1.09 1qcvA29 VAL 4 HG23 -0.04 0.02 -0.15 -0.04 0.95 0.74 1qcvA29 LEU 5 H -0.07 0.46 -0.22 -0.55 8.37 7.99 1qcvA29 LEU 5 HA -0.50 0.22 0.85 -0.75 4.35 4.17 1qcvA29 LEU 5 HB2 -0.11 0.24 0.14 -0.04 1.64 1.86 1qcvA29 LEU 5 HB3 -0.10 -0.32 0.24 -0.04 1.64 1.41 1qcvA29 LEU 5 HG -3.20 0.03 -0.08 -0.04 1.64 -1.66 1qcvA29 LEU 5 HD13 0.08 0.01 0.00 -0.04 0.93 0.98 1qcvA29 LEU 5 HD23 -0.26 0.05 0.03 -0.04 0.89 0.66 1qcvA29 LYS 6 H -0.11 0.38 0.10 -0.55 8.42 8.23 1qcvA29 LYS 6 HA -0.04 0.03 0.28 -0.75 4.32 3.83 1qcvA29 LYS 6 HB2 -0.03 0.06 0.07 -0.04 1.87 1.93 1qcvA29 LYS 6 HB3 -0.02 0.01 0.04 -0.04 1.79 1.78 1qcvA29 LYS 6 HG2 -0.06 0.00 0.04 -0.04 1.46 1.41 1qcvA29 LYS 6 HG3 -0.03 0.06 0.01 -0.04 1.46 1.45 1qcvA29 LYS 6 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.64 1qcvA29 LYS 6 HD3 -0.04 -0.02 0.01 -0.04 1.68 1.59 1qcvA29 LYS 6 HE2 -0.05 0.04 -0.00 -0.04 2.99 2.94 1qcvA29 LYS 6 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.92 1qcvA29 ILE 7 H -0.08 -0.00 -0.81 -0.55 8.25 6.81 1qcvA29 ILE 7 HA -0.01 0.07 0.42 -0.75 4.18 3.91 1qcvA29 ILE 7 HB -0.04 -0.07 0.06 -0.04 1.89 1.80 1qcvA29 ILE 7 HG12 -0.00 -0.01 -0.02 -0.04 1.49 1.42 1qcvA29 ILE 7 HG13 -0.04 0.01 0.02 -0.04 1.21 1.16 1qcvA29 ILE 7 HG23 -0.00 0.01 -0.07 -0.04 0.93 0.83 1qcvA29 ILE 7 HD13 0.03 0.02 -0.01 -0.04 0.88 0.88 1qcvA29 THR 8 H -0.02 0.27 0.08 -0.55 8.28 8.07 1qcvA29 THR 8 HA 0.01 0.20 0.66 -0.75 4.39 4.51 1qcvA29 THR 8 HB 0.02 0.08 0.05 -0.04 4.32 4.43 1qcvA29 THR 8 HG23 0.01 -0.05 -0.14 -0.04 1.22 1.00 1qcvA29 GLY 9 H -0.01 0.78 0.16 -0.55 8.43 8.81 1qcvA29 GLY 9 HA2 -0.01 -0.02 0.19 -0.51 4.01 3.66 1qcvA29 GLY 9 HA3 0.02 0.12 0.45 -0.51 4.01 4.09 1qcvA29 TYR 10 H 0.14 -0.01 -0.57 -0.55 8.29 7.29 1qcvA29 TYR 10 HA 0.09 0.03 0.35 -0.75 4.56 4.28 1qcvA29 TYR 10 HB2 0.06 0.06 0.08 -0.04 3.06 3.22 1qcvA29 TYR 10 HB3 -0.05 -0.10 0.14 -0.04 2.98 2.93 1qcvA29 TYR 10 HD2 0.27 -0.02 -0.04 -0.04 7.15 7.32 1qcvA29 TYR 10 HE2 0.76 -0.02 -0.06 -0.04 6.85 7.49 1qcvA29 ILE 11 H -0.15 0.08 0.27 -0.55 8.25 7.90 1qcvA29 ILE 11 HA -0.01 0.81 1.21 -0.75 4.18 5.44 1qcvA29 ILE 11 HB -0.03 -0.07 0.11 -0.04 1.89 1.87 1qcvA29 ILE 11 HG12 -0.01 0.34 0.02 -0.04 1.49 1.80 1qcvA29 ILE 11 HG13 -0.00 -0.07 -0.01 -0.04 1.21 1.08 1qcvA29 ILE 11 HG23 0.02 -0.06 -0.17 -0.04 0.93 0.68 1qcvA29 ILE 11 HD13 -0.01 -0.06 -0.18 -0.04 0.88 0.59 1qcvA29 TYR 12 H 0.25 0.26 0.37 -0.55 8.29 8.61 1qcvA29 TYR 12 HA 0.09 0.21 0.97 -0.75 4.56 5.08 1qcvA29 TYR 12 HB2 0.38 0.09 -0.01 -0.04 3.06 3.48 1qcvA29 TYR 12 HB3 0.17 -0.08 0.25 -0.04 2.98 3.28 1qcvA29 TYR 12 HD2 0.00 -0.05 0.08 -0.04 7.15 7.15 1qcvA29 TYR 12 HE2 -0.11 -0.01 0.06 -0.04 6.85 6.75 1qcvA29 ASP 13 H -0.12 0.27 0.08 -0.55 8.40 8.08 1qcvA29 ASP 13 HA -0.13 0.12 0.61 -0.75 4.63 4.47 1qcvA29 ASP 13 HB2 -0.06 0.07 0.08 -0.04 2.71 2.76 1qcvA29 ASP 13 HB3 -0.08 0.07 0.18 -0.04 2.70 2.82 1qcvA29 GLU 14 H -0.36 0.55 0.36 -0.55 8.60 8.60 1qcvA29 GLU 14 HA -0.60 0.07 0.37 -0.75 4.29 3.38 1qcvA29 GLU 14 HB2 0.04 -0.03 0.21 -0.04 2.09 2.27 1qcvA29 GLU 14 HB3 0.03 0.23 0.10 -0.04 1.99 2.31 1qcvA29 GLU 14 HG2 0.03 -0.06 -0.31 -0.04 2.34 1.96 1qcvA29 GLU 14 HG3 0.18 -0.23 0.07 -0.04 2.34 2.32 1qcvA29 ASP 15 H -0.12 0.05 -0.71 -0.55 8.40 7.08 1qcvA29 ASP 15 HA -0.03 0.08 0.37 -0.75 4.63 4.30 1qcvA29 ASP 15 HB2 -0.04 -0.02 0.02 -0.04 2.71 2.63 1qcvA29 ASP 15 HB3 -0.03 0.00 -0.09 -0.04 2.70 2.54 1qcvA29 ALA 16 H -0.13 0.59 -0.22 -0.55 8.40 8.10 1qcvA29 ALA 16 HA -0.02 0.20 0.87 -0.75 4.34 4.64 1qcvA29 ALA 16 HB3 -0.02 -0.02 -0.04 -0.04 1.41 1.29 1qcvA29 GLY 17 H -0.18 0.44 0.12 -0.55 8.43 8.27 1qcvA29 GLY 17 HA2 0.12 -0.02 0.35 -0.51 4.01 3.95 1qcvA29 GLY 17 HA3 0.09 0.42 0.82 -0.51 4.01 4.83 1qcvA29 ASP 18 H 0.13 0.32 -0.19 -0.55 8.40 8.12 1qcvA29 ASP 18 HA 0.19 0.04 0.34 -0.75 4.63 4.44 1qcvA29 ASP 18 HB2 0.60 0.29 -0.69 -0.04 2.71 2.87 1qcvA29 ASP 18 HB3 0.39 -0.12 0.03 -0.04 2.70 2.95 1qcvA29 PRO 19 HA 0.07 0.15 0.44 -0.51 4.44 4.59 1qcvA29 PRO 19 HB2 0.05 0.07 0.03 -0.04 2.28 2.38 1qcvA29 PRO 19 HB3 0.05 0.07 0.10 -0.04 2.02 2.20 1qcvA29 PRO 19 HG2 0.06 0.04 0.03 -0.04 2.03 2.13 1qcvA29 PRO 19 HG3 0.05 0.08 0.05 -0.04 2.03 2.16 1qcvA29 PRO 19 HD2 0.10 0.10 0.16 -0.04 3.68 4.00 1qcvA29 PRO 19 HD3 0.07 0.18 0.06 -0.04 3.65 3.92 1qcvA29 ASP 20 H 0.11 0.04 -0.37 -0.55 8.40 7.63 1qcvA29 ASP 20 HA 0.04 0.15 0.53 -0.75 4.63 4.59 1qcvA29 ASP 20 HB2 0.11 -0.07 0.08 -0.04 2.71 2.79 1qcvA29 ASP 20 HB3 0.05 0.07 -0.07 -0.04 2.70 2.71 1qcvA29 ASN 21 H 0.12 0.06 -0.28 -0.55 8.53 7.88 1qcvA29 ASN 21 HA -0.05 0.21 0.63 -0.75 4.76 4.80 1qcvA29 ASN 21 HB2 0.15 -0.08 -0.00 -0.04 2.88 2.90 1qcvA29 ASN 21 HB3 0.01 0.04 0.03 -0.04 2.79 2.83 1qcvA29 ASN 21 HD21 -0.08 -0.11 -0.16 -0.04 7.03 6.64 1qcvA29 ASN 21 HD22 -0.37 0.03 -0.15 -0.04 7.74 7.21 1qcvA29 GLY 22 H 0.05 0.14 -0.75 -0.55 8.43 7.33 1qcvA29 GLY 22 HA2 0.05 0.01 0.27 -0.51 4.01 3.82 1qcvA29 GLY 22 HA3 0.03 -0.00 0.28 -0.51 4.01 3.81 1qcvA29 ILE 23 H 0.11 0.33 -0.12 -0.55 8.25 8.02 1qcvA29 ILE 23 HA 0.09 0.18 0.73 -0.75 4.18 4.42 1qcvA29 ILE 23 HB 0.20 -0.13 -0.14 -0.04 1.89 1.78 1qcvA29 ILE 23 HG12 0.26 -0.10 -0.46 -0.04 1.49 1.15 1qcvA29 ILE 23 HG13 0.58 -0.06 -0.17 -0.04 1.21 1.53 1qcvA29 ILE 23 HG23 0.07 -0.09 -0.01 -0.04 0.93 0.87 1qcvA29 ILE 23 HD13 0.31 0.04 -0.16 -0.04 0.88 1.03 1qcvA29 SER 24 H 0.03 0.07 0.05 -0.55 8.46 8.07 1qcvA29 SER 24 HA 0.02 0.12 0.42 -0.75 4.49 4.29 1qcvA29 SER 24 HB2 -0.00 -0.07 0.04 -0.04 3.95 3.88 1qcvA29 SER 24 HB3 0.00 0.10 -0.25 -0.04 3.93 3.74 1qcvA29 PRO 25 HA 0.02 0.31 0.45 -0.51 4.44 4.71 1qcvA29 PRO 25 HB2 0.01 0.03 0.05 -0.04 2.28 2.33 1qcvA29 PRO 25 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 1qcvA29 PRO 25 HG2 0.01 0.03 0.13 -0.04 2.03 2.16 1qcvA29 PRO 25 HG3 0.01 0.01 0.09 -0.04 2.03 2.10 1qcvA29 PRO 25 HD2 0.01 0.06 0.14 -0.04 3.68 3.85 1qcvA29 PRO 25 HD3 0.02 0.15 0.17 -0.04 3.65 3.95 1qcvA29 GLY 26 H 0.01 0.14 -0.48 -0.55 8.43 7.55 1qcvA29 GLY 26 HA2 -0.01 0.35 0.21 -0.51 4.01 4.05 1qcvA29 GLY 26 HA3 -0.00 0.06 0.46 -0.51 4.01 4.02 1qcvA29 THR 27 H 0.04 0.11 -0.03 -0.55 8.28 7.85 1qcvA29 THR 27 HA -0.02 0.18 0.80 -0.75 4.39 4.59 1qcvA29 THR 27 HB 0.05 0.02 0.02 -0.04 4.32 4.37 1qcvA29 THR 27 HG23 -0.17 0.01 -0.28 -0.04 1.22 0.74 1qcvA29 LYS 28 H -0.02 0.22 0.03 -0.55 8.42 8.09 1qcvA29 LYS 28 HA 0.06 0.02 0.36 -0.75 4.32 4.01 1qcvA29 LYS 28 HB2 -0.04 0.06 0.16 -0.04 1.87 2.01 1qcvA29 LYS 28 HB3 -0.02 -0.09 0.02 -0.04 1.79 1.65 1qcvA29 LYS 28 HG2 0.06 0.01 0.02 -0.04 1.46 1.51 1qcvA29 LYS 28 HG3 0.07 0.02 0.04 -0.04 1.46 1.55 1qcvA29 LYS 28 HD2 0.01 0.05 0.01 -0.04 1.69 1.72 1qcvA29 LYS 28 HD3 0.00 0.02 0.04 -0.04 1.68 1.69 1qcvA29 LYS 28 HE2 0.03 -0.02 0.00 -0.04 2.99 2.97 1qcvA29 LYS 28 HE3 0.04 0.01 -0.02 -0.04 2.99 2.98 1qcvA29 PHE 29 H 0.04 0.14 0.25 -0.55 8.34 8.22 1qcvA29 PHE 29 HA -1.22 0.12 0.39 -0.75 4.62 3.16 1qcvA29 PHE 29 HB2 -1.06 0.04 0.17 -0.04 3.15 2.26 1qcvA29 PHE 29 HB3 -2.51 -0.08 0.11 -0.04 3.06 0.54 1qcvA29 PHE 29 HD2 -2.14 -0.01 -0.19 -0.04 7.28 4.89 1qcvA29 PHE 29 HE2 -0.89 -0.01 -0.07 -0.04 7.38 6.36 1qcvA29 PHE 29 HZ -1.25 0.09 -0.09 -0.04 7.32 6.03 1qcvA29 GLU 30 H -0.23 0.01 -0.32 -0.55 8.60 7.51 1qcvA29 GLU 30 HA -0.23 0.06 0.37 -0.75 4.29 3.75 1qcvA29 GLU 30 HB2 0.08 0.04 0.06 -0.04 2.09 2.23 1qcvA29 GLU 30 HB3 0.29 -0.05 0.05 -0.04 1.99 2.24 1qcvA29 GLU 30 HG2 0.13 -0.11 -0.04 -0.04 2.34 2.28 1qcvA29 GLU 30 HG3 -0.03 0.12 -0.25 -0.04 2.34 2.14 1qcvA29 GLU 31 H -0.28 0.55 -0.53 -0.55 8.60 7.80 1qcvA29 GLU 31 HA -0.14 0.10 0.72 -0.75 4.29 4.22 1qcvA29 GLU 31 HB2 -0.09 -0.16 0.02 -0.04 2.09 1.82 1qcvA29 GLU 31 HB3 -0.14 0.02 -0.02 -0.04 1.99 1.80 1qcvA29 GLU 31 HG2 -0.09 0.02 -0.01 -0.04 2.34 2.22 1qcvA29 GLU 31 HG3 -0.06 -0.00 0.04 -0.04 2.34 2.27 1qcvA29 LEU 32 H -0.51 0.24 -0.09 -0.55 8.37 7.46 1qcvA29 LEU 32 HA -0.32 -0.08 0.28 -0.75 4.35 3.47 1qcvA29 LEU 32 HB2 -1.15 0.21 0.15 -0.04 1.64 0.80 1qcvA29 LEU 32 HB3 -0.82 0.10 -0.01 -0.04 1.64 0.87 1qcvA29 LEU 32 HG -0.65 -0.02 -0.09 -0.04 1.64 0.84 1qcvA29 LEU 32 HD13 -2.25 -0.02 -0.02 -0.04 0.93 -1.40 1qcvA29 LEU 32 HD23 -0.26 -0.00 0.03 -0.04 0.89 0.61 1qcvA29 PRO 33 HA -0.10 0.17 0.51 -0.51 4.44 4.51 1qcvA29 PRO 33 HB2 -0.03 -0.19 0.13 -0.04 2.28 2.15 1qcvA29 PRO 33 HB3 -0.05 0.07 0.13 -0.04 2.02 2.13 1qcvA29 PRO 33 HG2 0.02 0.01 -0.06 -0.04 2.03 1.95 1qcvA29 PRO 33 HG3 -0.03 0.07 0.05 -0.04 2.03 2.09 1qcvA29 PRO 33 HD2 -0.16 0.09 0.14 -0.04 3.68 3.71 1qcvA29 PRO 33 HD3 -0.13 0.11 0.16 -0.04 3.65 3.75 1qcvA29 ASP 34 H -0.04 0.10 0.18 -0.55 8.40 8.10 1qcvA29 ASP 34 HA -0.03 0.19 0.58 -0.75 4.63 4.61 1qcvA29 ASP 34 HB2 -0.03 -0.03 0.18 -0.04 2.71 2.80 1qcvA29 ASP 34 HB3 -0.01 0.02 -0.00 -0.04 2.70 2.67 1qcvA29 ASP 35 H -0.00 -0.00 -0.04 -0.55 8.40 7.81 1qcvA29 ASP 35 HA -0.01 0.03 0.26 -0.75 4.63 4.16 1qcvA29 ASP 35 HB2 -0.00 -0.10 0.10 -0.04 2.71 2.67 1qcvA29 ASP 35 HB3 0.01 0.08 -0.09 -0.04 2.70 2.65 1qcvA29 TRP 36 H 0.11 -0.04 -1.54 -0.55 7.97 5.95 1qcvA29 TRP 36 HA -0.13 0.04 0.54 -0.75 4.62 4.31 1qcvA29 TRP 36 HB2 -0.24 -0.08 -0.10 -0.04 3.23 2.77 1qcvA29 TRP 36 HB3 -0.35 0.12 0.00 -0.04 3.23 2.97 1qcvA29 TRP 36 HD1 -0.18 0.05 -0.08 -0.04 7.22 6.97 1qcvA29 TRP 36 HE1 -0.10 -0.05 -0.08 -0.04 10.20 9.93 1qcvA29 TRP 36 HE3 -0.44 0.15 -0.40 -0.04 7.59 6.87 1qcvA29 TRP 36 HZ2 0.19 -0.03 -0.04 -0.04 7.44 7.52 1qcvA29 TRP 36 HZ3 -0.62 0.03 -0.10 -0.04 7.13 6.41 1qcvA29 TRP 36 HH2 0.59 -0.02 -0.09 -0.04 7.19 7.62 1qcvA29 VAL 37 H -0.83 0.07 -0.04 -0.55 8.24 6.89 1qcvA29 VAL 37 HA -0.08 0.18 0.50 -0.75 4.13 3.98 1qcvA29 VAL 37 HB -0.04 0.22 -0.76 -0.04 2.12 1.50 1qcvA29 VAL 37 HG13 -0.11 0.05 0.02 -0.04 0.97 0.88 1qcvA29 VAL 37 HG23 0.06 -0.18 -0.08 -0.04 0.95 0.71 1qcvA29 ALA 38 H -0.46 0.07 0.10 -0.55 8.40 7.57 1qcvA29 ALA 38 HA -0.64 -0.04 0.33 -0.75 4.34 3.24 1qcvA29 ALA 38 HB3 -0.20 0.06 0.03 -0.04 1.41 1.26 1qcvA29 PRO 39 HA -0.15 0.19 0.53 -0.51 4.44 4.50 1qcvA29 PRO 39 HB2 -0.09 -0.01 0.22 -0.04 2.28 2.36 1qcvA29 PRO 39 HB3 -0.13 0.03 0.09 -0.04 2.02 1.97 1qcvA29 PRO 39 HG2 -0.11 0.01 0.02 -0.04 2.03 1.91 1qcvA29 PRO 39 HG3 -0.13 0.00 0.05 -0.04 2.03 1.90 1qcvA29 PRO 39 HD2 -0.28 0.09 0.08 -0.04 3.68 3.52 1qcvA29 PRO 39 HD3 -0.39 0.04 0.15 -0.04 3.65 3.42 1qcvA29 ILE 40 H -0.12 0.47 -0.83 -0.55 8.25 7.23 1qcvA29 ILE 40 HA -0.05 0.02 0.43 -0.75 4.18 3.83 1qcvA29 ILE 40 HB -0.07 -0.06 -0.26 -0.04 1.89 1.46 1qcvA29 ILE 40 HG12 -0.04 0.06 0.26 -0.04 1.49 1.73 1qcvA29 ILE 40 HG13 -0.06 -0.02 -0.36 -0.04 1.21 0.72 1qcvA29 ILE 40 HG23 -0.02 -0.07 -0.04 -0.04 0.93 0.76 1qcvA29 ILE 40 HD13 -0.02 -0.03 -0.01 -0.04 0.88 0.77 1qcvA29 THR 41 H -0.02 0.04 0.06 -0.55 8.28 7.81 1qcvA29 THR 41 HA -0.00 -0.12 0.38 -0.75 4.39 3.89 1qcvA29 THR 41 HB 0.01 0.01 0.03 -0.04 4.32 4.33 1qcvA29 THR 41 HG23 -0.01 -0.02 0.07 -0.04 1.22 1.22 1qcvA29 GLY 42 H 0.00 -0.06 0.06 -0.55 8.43 7.89 1qcvA29 GLY 42 HA2 0.01 -0.01 0.28 -0.51 4.01 3.78 1qcvA29 GLY 42 HA3 0.03 -0.06 0.30 -0.51 4.01 3.77 1qcvA29 ALA 43 H 0.05 0.02 0.03 -0.55 8.40 7.95 1qcvA29 ALA 43 HA 0.24 0.16 0.69 -0.75 4.34 4.67 1qcvA29 ALA 43 HB3 0.02 -0.02 -0.05 -0.04 1.41 1.31 1qcvA29 PRO 44 HA 0.10 0.17 0.50 -0.51 4.44 4.70 1qcvA29 PRO 44 HB2 0.11 -0.04 -0.15 -0.04 2.28 2.16 1qcvA29 PRO 44 HB3 0.07 0.03 0.05 -0.04 2.02 2.13 1qcvA29 PRO 44 HG2 0.14 0.07 -0.16 -0.04 2.03 2.04 1qcvA29 PRO 44 HG3 0.09 0.02 -0.04 -0.04 2.03 2.05 1qcvA29 PRO 44 HD2 0.17 0.22 -0.16 -0.04 3.68 3.86 1qcvA29 PRO 44 HD3 0.09 -0.07 -0.01 -0.04 3.65 3.62 1qcvA29 LYS 45 H 0.06 0.19 0.14 -0.55 8.42 8.25 1qcvA29 LYS 45 HA 0.20 0.07 0.32 -0.75 4.32 4.16 1qcvA29 LYS 45 HB2 0.07 -0.19 0.20 -0.04 1.87 1.91 1qcvA29 LYS 45 HB3 0.07 0.02 0.07 -0.04 1.79 1.91 1qcvA29 LYS 45 HG2 -0.08 -0.02 0.17 -0.04 1.46 1.49 1qcvA29 LYS 45 HG3 -0.13 0.05 0.05 -0.04 1.46 1.39 1qcvA29 LYS 45 HD2 -0.63 -0.12 -0.00 -0.04 1.69 0.90 1qcvA29 LYS 45 HD3 -0.64 0.04 0.00 -0.04 1.68 1.04 1qcvA29 LYS 45 HE2 -0.38 0.11 -0.18 -0.04 2.99 2.49 1qcvA29 LYS 45 HE3 -0.38 -0.02 -0.08 -0.04 2.99 2.47 1qcvA29 SER 46 H 0.15 0.11 -0.04 -0.55 8.46 8.13 1qcvA29 SER 46 HA 0.21 0.01 0.27 -0.75 4.49 4.23 1qcvA29 SER 46 HB2 0.11 -0.05 0.04 -0.04 3.95 4.01 1qcvA29 SER 46 HB3 0.11 0.04 0.16 -0.04 3.93 4.20 1qcvA29 GLU 47 H 0.43 4.86 1.35 -0.55 8.60 14.69 1qcvA29 GLU 47 HA 0.20 0.06 0.89 -0.75 4.29 4.69 1qcvA29 GLU 47 HB2 0.26 -0.14 -0.24 -0.04 2.09 1.93 1qcvA29 GLU 47 HB3 0.57 0.10 -0.02 -0.04 1.99 2.59 1qcvA29 GLU 47 HG2 0.23 0.03 -0.04 -0.04 2.34 2.52 1qcvA29 GLU 47 HG3 0.15 -0.12 0.15 -0.04 2.34 2.49 1qcvA29 PHE 48 H 0.64 0.34 0.33 -0.55 8.34 9.10 1qcvA29 PHE 48 HA 0.18 0.13 0.82 -0.75 4.62 5.00 1qcvA29 PHE 48 HB2 0.39 0.02 0.08 -0.04 3.15 3.59 1qcvA29 PHE 48 HB3 0.27 -0.17 0.01 -0.04 3.06 3.12 1qcvA29 PHE 48 HD2 0.28 -0.04 -0.33 -0.04 7.28 7.14 1qcvA29 PHE 48 HE2 0.51 0.03 -0.18 -0.04 7.38 7.69 1qcvA29 PHE 48 HZ 0.62 -0.06 -0.06 -0.04 7.32 7.78 1qcvA29 GLU 49 H 0.08 0.23 0.09 -0.55 8.60 8.45 1qcvA29 GLU 49 HA -0.25 0.01 0.64 -0.75 4.29 3.93 1qcvA29 GLU 49 HB2 -0.05 0.02 -0.37 -0.04 2.09 1.65 1qcvA29 GLU 49 HB3 -0.12 0.03 0.23 -0.04 1.99 2.09 1qcvA29 GLU 49 HG2 -0.15 0.03 -0.05 -0.04 2.34 2.13 1qcvA29 GLU 49 HG3 -0.11 -0.01 0.09 -0.04 2.34 2.28 1qcvA29 LYS 50 H -1.15 0.08 0.11 -0.55 8.42 6.91 1qcvA29 LYS 50 HA -1.30 0.19 0.56 -0.75 4.32 3.02 1qcvA29 LYS 50 HB2 -0.44 0.02 0.02 -0.04 1.87 1.44 1qcvA29 LYS 50 HB3 -0.60 -0.03 0.25 -0.04 1.79 1.37 1qcvA29 LYS 50 HG2 -2.12 -0.01 0.12 -0.04 1.46 -0.59 1qcvA29 LYS 50 HG3 -0.82 0.00 0.13 -0.04 1.46 0.73 1qcvA29 LYS 50 HD2 -0.24 0.04 0.02 -0.04 1.69 1.47 1qcvA29 LYS 50 HD3 -0.26 -0.01 0.04 -0.04 1.68 1.41 1qcvA29 LYS 50 HE2 -0.06 -0.00 0.05 -0.04 2.99 2.93 1qcvA29 LYS 50 HE3 0.21 -0.03 0.03 -0.04 2.99 3.15 1qcvA29 LEU 51 H -0.29 0.03 0.31 -0.55 8.37 7.88 1qcvA29 LEU 51 HA -0.14 0.27 0.92 -0.75 4.35 4.64 1qcvA29 LEU 51 HB2 -0.09 -0.04 -0.06 -0.04 1.64 1.42 1qcvA29 LEU 51 HB3 -0.09 -0.13 0.13 -0.04 1.64 1.51 1qcvA29 LEU 51 HG -0.06 0.07 0.12 -0.04 1.64 1.73 1qcvA29 LEU 51 HD13 -0.03 -0.02 -0.02 -0.04 0.93 0.81 1qcvA29 LEU 51 HD23 -0.05 -0.01 -0.21 -0.04 0.89 0.59 1qcvA29 GLU 52 H -0.17 -0.15 0.11 -0.55 8.60 7.84 1qcvA29 GLU 52 HA -0.07 0.00 0.31 -0.75 4.29 3.78 1qcvA29 GLU 52 HB2 -0.07 0.08 0.06 -0.04 2.09 2.11 1qcvA29 GLU 52 HB3 -0.09 -0.02 0.14 -0.04 1.99 1.97 1qcvA29 GLU 52 HG2 -0.21 -0.15 -0.02 -0.04 2.34 1.91 1qcvA29 GLU 52 HG3 -0.14 0.09 -0.34 -0.04 2.34 1.91 1qcvA29 ASP 53 H -0.05 0.09 0.07 -0.55 8.40 7.96 1qcvA29 ASP 53 HA -0.05 0.32 0.70 -0.75 4.63 4.84 1qcvA29 ASP 53 HB2 -0.04 -0.00 0.00 -0.04 2.71 2.63 1qcvA29 ASP 53 HB3 -0.03 -0.02 0.09 -0.04 2.70 2.70