============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 19 1.000 9.163 1.799 18.159 -99.200 -91.000 PHE 20 1.000 4.447 7.192 15.878 -99.200 -91.000 PHE 25 1.000 12.850 6.172 24.996 -99.200 -91.000 TYR 29 0.840 1.665 6.977 20.573 -99.200 -91.000 TRP 30 1.040 9.384 8.824 22.904 -99.200 -91.000 TRP6 30 1.020 11.068 10.467 23.159 -99.200 -91.000 TYR 31 0.840 8.052 9.388 13.893 -99.200 -91.000 HIS 39 0.900 28.182 11.172 13.140 -99.200 -91.000 TYR 51 0.840 11.720 0.603 22.932 -99.200 -91.000 PHE 52 1.000 15.823 1.471 15.788 -99.200 -91.000 TYR 58 0.840 26.111 3.205 11.842 -99.200 -91.000 PHE 61 1.000 14.555 4.360 20.245 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z0wA1 LEU 11 HA 0.00 -0.08 0.20 -0.75 4.35 3.72 2z0wA1 LEU 11 HB2 0.00 -0.03 0.10 -0.04 1.64 1.67 2z0wA1 LEU 11 HB3 0.00 0.02 -0.04 -0.04 1.64 1.58 2z0wA1 LEU 11 HG 0.00 0.00 0.01 -0.04 1.64 1.62 2z0wA1 LEU 11 HD13 0.00 -0.01 0.02 -0.04 0.93 0.91 2z0wA1 LEU 11 HD23 0.00 0.00 -0.02 -0.04 0.89 0.83 2z0wA1 ARG 12 H 0.00 0.06 0.08 -0.55 8.46 8.05 2z0wA1 ARG 12 HA 0.00 0.19 0.80 -0.75 4.34 4.58 2z0wA1 ARG 12 HB2 0.00 -0.01 0.07 -0.04 1.90 1.91 2z0wA1 ARG 12 HB3 0.00 0.00 0.13 -0.04 1.80 1.89 2z0wA1 ARG 12 HG2 0.00 0.05 -0.05 -0.04 1.67 1.63 2z0wA1 ARG 12 HG3 0.00 0.02 -0.04 -0.04 1.67 1.61 2z0wA1 ARG 12 HD2 0.00 -0.00 0.01 -0.04 3.22 3.19 2z0wA1 ARG 12 HD3 0.00 -0.02 0.04 -0.04 3.22 3.20 2z0wA1 LEU 13 H 0.00 0.10 0.15 -0.55 8.37 8.08 2z0wA1 LEU 13 HA 0.00 0.08 0.49 -0.75 4.35 4.17 2z0wA1 LEU 13 HB2 0.00 -0.01 0.14 -0.04 1.64 1.73 2z0wA1 LEU 13 HB3 -0.00 0.02 0.06 -0.04 1.64 1.68 2z0wA1 LEU 13 HG 0.00 -0.01 0.09 -0.04 1.64 1.68 2z0wA1 LEU 13 HD13 0.00 0.00 0.03 -0.04 0.93 0.93 2z0wA1 LEU 13 HD23 0.00 0.01 0.02 -0.04 0.89 0.88 2z0wA1 GLY 14 H -0.00 0.16 0.14 -0.55 8.43 8.18 2z0wA1 GLY 14 HA2 -0.00 -0.01 0.33 -0.51 4.01 3.82 2z0wA1 GLY 14 HA3 -0.00 0.13 0.60 -0.51 4.01 4.23 2z0wA1 GLU 15 H 0.00 0.33 -0.51 -0.55 8.60 7.87 2z0wA1 GLU 15 HA 0.00 -0.01 0.43 -0.75 4.29 3.95 2z0wA1 GLU 15 HB2 0.00 0.09 0.03 -0.04 2.09 2.18 2z0wA1 GLU 15 HB3 0.00 0.00 -0.06 -0.04 1.99 1.90 2z0wA1 GLU 15 HG2 0.00 0.09 -0.05 -0.04 2.34 2.34 2z0wA1 GLU 15 HG3 0.00 -0.04 0.06 -0.04 2.34 2.32 2z0wA1 ARG 16 H 0.00 0.08 0.19 -0.55 8.46 8.18 2z0wA1 ARG 16 HA -0.00 0.08 0.60 -0.75 4.34 4.27 2z0wA1 ARG 16 HB2 0.00 -0.03 0.13 -0.04 1.90 1.96 2z0wA1 ARG 16 HB3 0.00 0.03 0.05 -0.04 1.80 1.84 2z0wA1 ARG 16 HG2 -0.00 0.05 0.10 -0.04 1.67 1.77 2z0wA1 ARG 16 HG3 0.00 -0.02 0.06 -0.04 1.67 1.67 2z0wA1 ARG 16 HD2 -0.00 0.01 0.04 -0.04 3.22 3.23 2z0wA1 ARG 16 HD3 -0.00 0.04 -0.01 -0.04 3.22 3.21 2z0wA1 VAL 17 H 0.00 0.19 0.19 -0.55 8.24 8.07 2z0wA1 VAL 17 HA 0.00 0.21 0.91 -0.75 4.13 4.50 2z0wA1 VAL 17 HB 0.00 -0.03 0.04 -0.04 2.12 2.10 2z0wA1 VAL 17 HG13 0.00 0.04 -0.39 -0.04 0.97 0.58 2z0wA1 VAL 17 HG23 0.00 -0.00 -0.19 -0.04 0.95 0.72 2z0wA1 LEU 18 H 0.01 0.25 0.14 -0.55 8.37 8.22 2z0wA1 LEU 18 HA 0.01 0.17 0.91 -0.75 4.35 4.68 2z0wA1 LEU 18 HB2 0.01 -0.02 0.10 -0.04 1.64 1.70 2z0wA1 LEU 18 HB3 0.01 0.04 -0.06 -0.04 1.64 1.60 2z0wA1 LEU 18 HG 0.01 -0.03 -0.22 -0.04 1.64 1.36 2z0wA1 LEU 18 HD13 0.02 0.00 -0.03 -0.04 0.93 0.87 2z0wA1 LEU 18 HD23 0.01 0.03 -0.01 -0.04 0.89 0.88 2z0wA1 VAL 19 H 0.01 0.21 0.12 -0.55 8.24 8.03 2z0wA1 VAL 19 HA 0.01 0.15 0.90 -0.75 4.13 4.43 2z0wA1 VAL 19 HB 0.01 -0.00 0.04 -0.04 2.12 2.12 2z0wA1 VAL 19 HG13 0.01 0.03 -0.08 -0.04 0.97 0.89 2z0wA1 VAL 19 HG23 0.00 0.01 -0.12 -0.04 0.95 0.80 2z0wA1 VAL 20 H 0.01 0.17 0.15 -0.55 8.24 8.02 2z0wA1 VAL 20 HA 0.02 0.12 0.71 -0.75 4.13 4.22 2z0wA1 VAL 20 HB 0.01 -0.01 0.10 -0.04 2.12 2.18 2z0wA1 VAL 20 HG13 0.02 0.02 -0.04 -0.04 0.97 0.92 2z0wA1 VAL 20 HG23 0.01 0.01 -0.02 -0.04 0.95 0.91 2z0wA1 GLY 21 H 0.02 0.27 0.21 -0.55 8.43 8.39 2z0wA1 GLY 21 HA2 0.02 0.12 0.61 -0.51 4.01 4.25 2z0wA1 GLY 21 HA3 0.02 0.03 0.24 -0.51 4.01 3.80 2z0wA1 GLN 22 H 0.02 0.22 0.17 -0.55 8.47 8.33 2z0wA1 GLN 22 HA 0.02 0.21 0.97 -0.75 4.36 4.80 2z0wA1 GLN 22 HB2 0.01 -0.04 0.03 -0.04 2.15 2.10 2z0wA1 GLN 22 HB3 0.00 0.06 -0.03 -0.04 2.02 2.01 2z0wA1 GLN 22 HG2 0.01 0.11 -0.08 -0.04 2.40 2.40 2z0wA1 GLN 22 HG3 0.01 -0.09 -0.38 -0.04 2.39 1.89 2z0wA1 GLN 22 HE21 -0.00 0.01 -0.07 -0.04 6.97 6.86 2z0wA1 GLN 22 HE22 0.00 0.01 -0.09 -0.04 7.69 7.57 2z0wA1 ARG 23 H 0.02 0.27 0.17 -0.55 8.46 8.36 2z0wA1 ARG 23 HA 0.00 0.15 0.96 -0.75 4.34 4.70 2z0wA1 ARG 23 HB2 0.02 0.02 -0.06 -0.04 1.90 1.83 2z0wA1 ARG 23 HB3 0.00 -0.02 0.09 -0.04 1.80 1.83 2z0wA1 ARG 23 HG2 0.06 0.07 -0.08 -0.04 1.67 1.68 2z0wA1 ARG 23 HG3 0.05 0.02 -0.30 -0.04 1.67 1.40 2z0wA1 ARG 23 HD2 0.03 -0.17 -0.00 -0.04 3.22 3.04 2z0wA1 ARG 23 HD3 0.04 0.02 -0.02 -0.04 3.22 3.22 2z0wA1 LEU 24 H -0.02 0.10 0.18 -0.55 8.37 8.09 2z0wA1 LEU 24 HA -0.01 0.13 0.65 -0.75 4.35 4.36 2z0wA1 LEU 24 HB2 -0.01 0.02 0.11 -0.04 1.64 1.71 2z0wA1 LEU 24 HB3 -0.02 -0.05 0.10 -0.04 1.64 1.63 2z0wA1 LEU 24 HG -0.02 0.04 0.02 -0.04 1.64 1.65 2z0wA1 LEU 24 HD13 -0.02 0.01 0.07 -0.04 0.93 0.95 2z0wA1 LEU 24 HD23 -0.01 -0.00 0.01 -0.04 0.89 0.85 2z0wA1 GLY 25 H -0.02 0.27 0.22 -0.55 8.43 8.35 2z0wA1 GLY 25 HA2 -0.00 0.13 0.49 -0.51 4.01 4.11 2z0wA1 GLY 25 HA3 -0.01 0.02 0.17 -0.51 4.01 3.68 2z0wA1 THR 26 H -0.04 0.54 0.24 -0.55 8.28 8.47 2z0wA1 THR 26 HA -0.05 0.15 1.05 -0.75 4.39 4.79 2z0wA1 THR 26 HB -0.04 0.02 0.11 -0.04 4.32 4.37 2z0wA1 THR 26 HG23 -0.03 0.03 -0.11 -0.04 1.22 1.07 2z0wA1 ILE 27 H -0.05 0.13 0.14 -0.55 8.25 7.92 2z0wA1 ILE 27 HA -0.04 0.13 0.58 -0.75 4.18 4.10 2z0wA1 ILE 27 HB -0.01 -0.01 0.16 -0.04 1.89 1.98 2z0wA1 ILE 27 HG12 -0.13 0.04 -0.03 -0.04 1.49 1.34 2z0wA1 ILE 27 HG13 -0.11 -0.05 -0.01 -0.04 1.21 1.00 2z0wA1 ILE 27 HG23 0.19 0.02 -0.10 -0.04 0.93 1.00 2z0wA1 ILE 27 HD13 -0.25 0.00 -0.03 -0.04 0.88 0.56 2z0wA1 ARG 28 H -0.15 0.65 0.47 -0.55 8.46 8.87 2z0wA1 ARG 28 HA -0.02 0.19 0.92 -0.75 4.34 4.68 2z0wA1 ARG 28 HB2 -0.87 -0.05 -0.07 -0.04 1.90 0.87 2z0wA1 ARG 28 HB3 -0.12 -0.02 0.13 -0.04 1.80 1.75 2z0wA1 ARG 28 HG2 -0.23 0.09 -0.42 -0.04 1.67 1.07 2z0wA1 ARG 28 HG3 -0.62 -0.09 -0.11 -0.04 1.67 0.81 2z0wA1 ARG 28 HD2 -0.07 -0.02 -0.03 -0.04 3.22 3.05 2z0wA1 ARG 28 HD3 -0.03 -0.00 -0.02 -0.04 3.22 3.12 2z0wA1 PHE 29 H 0.18 0.18 0.25 -0.55 8.34 8.40 2z0wA1 PHE 29 HA 0.18 0.11 0.53 -0.75 4.62 4.68 2z0wA1 PHE 29 HB2 0.29 0.26 -0.12 -0.04 3.15 3.54 2z0wA1 PHE 29 HB3 0.24 -0.17 -0.12 -0.04 3.06 2.97 2z0wA1 PHE 29 HD2 0.34 -0.01 -0.15 -0.04 7.28 7.42 2z0wA1 PHE 29 HE2 0.16 0.05 -0.10 -0.04 7.38 7.45 2z0wA1 PHE 29 HZ 0.12 0.18 -0.18 -0.04 7.32 7.40 2z0wA1 PHE 30 H -0.68 0.31 0.15 -0.55 8.34 7.57 2z0wA1 PHE 30 HA -0.33 0.37 0.73 -0.75 4.62 4.63 2z0wA1 PHE 30 HB2 -0.14 0.03 -0.06 -0.04 3.15 2.93 2z0wA1 PHE 30 HB3 -0.18 -0.03 0.06 -0.04 3.06 2.87 2z0wA1 PHE 30 HD2 -0.86 0.01 -0.14 -0.04 7.28 6.25 2z0wA1 PHE 30 HE2 -0.38 -0.00 -0.12 -0.04 7.38 6.84 2z0wA1 PHE 30 HZ -0.28 -0.02 -0.06 -0.04 7.32 6.92 2z0wA1 GLY 31 H -0.75 0.50 0.29 -0.55 8.43 7.92 2z0wA1 GLY 31 HA2 -0.43 -0.01 0.38 -0.51 4.01 3.44 2z0wA1 GLY 31 HA3 -0.42 0.14 0.59 -0.51 4.01 3.81 2z0wA1 THR 32 H -0.29 0.08 0.18 -0.55 8.28 7.71 2z0wA1 THR 32 HA -0.33 0.33 0.64 -0.75 4.39 4.27 2z0wA1 THR 32 HB -0.22 0.08 0.13 -0.04 4.32 4.26 2z0wA1 THR 32 HG23 -0.76 0.00 0.02 -0.04 1.22 0.44 2z0wA1 THR 33 H -0.26 0.37 0.22 -0.55 8.28 8.05 2z0wA1 THR 33 HA -0.01 0.20 0.74 -0.75 4.39 4.57 2z0wA1 THR 33 HB -1.11 -0.16 0.10 -0.04 4.32 3.11 2z0wA1 THR 33 HG23 -0.63 0.04 -0.33 -0.04 1.22 0.26 2z0wA1 ASN 34 H 0.01 0.13 0.13 -0.55 8.53 8.25 2z0wA1 ASN 34 HA -0.10 0.20 0.71 -0.75 4.76 4.82 2z0wA1 ASN 34 HB2 0.06 -0.01 0.07 -0.04 2.88 2.96 2z0wA1 ASN 34 HB3 -0.02 0.03 0.00 -0.04 2.79 2.77 2z0wA1 ASN 34 HD21 -0.03 0.01 -0.05 -0.04 7.03 6.92 2z0wA1 ASN 34 HD22 -0.04 0.03 0.02 -0.04 7.74 7.71 2z0wA1 PHE 35 H -0.45 0.01 -0.01 -0.55 8.34 7.34 2z0wA1 PHE 35 HA -0.16 0.15 0.48 -0.75 4.62 4.34 2z0wA1 PHE 35 HB2 -0.28 0.03 0.08 -0.04 3.15 2.94 2z0wA1 PHE 35 HB3 -0.26 -0.04 0.03 -0.04 3.06 2.74 2z0wA1 PHE 35 HD2 -0.61 -0.01 -0.18 -0.04 7.28 6.44 2z0wA1 PHE 35 HE2 -2.24 0.02 -0.17 -0.04 7.38 4.95 2z0wA1 PHE 35 HZ -1.05 -0.00 -0.20 -0.04 7.32 6.03 2z0wA1 ALA 36 H -0.62 0.13 -0.55 -0.55 8.40 6.81 2z0wA1 ALA 36 HA -0.07 0.08 0.38 -0.75 4.34 3.97 2z0wA1 ALA 36 HB3 -0.09 0.05 -0.14 -0.04 1.41 1.18 2z0wA1 PRO 37 HA -0.02 0.08 0.48 -0.51 4.44 4.48 2z0wA1 PRO 37 HB2 0.04 -0.02 0.07 -0.04 2.28 2.33 2z0wA1 PRO 37 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 2z0wA1 PRO 37 HG2 0.11 0.02 -0.02 -0.04 2.03 2.10 2z0wA1 PRO 37 HG3 0.06 0.04 0.05 -0.04 2.03 2.13 2z0wA1 PRO 37 HD2 0.12 0.11 0.18 -0.04 3.68 4.04 2z0wA1 PRO 37 HD3 0.03 0.13 0.14 -0.04 3.65 3.90 2z0wA1 GLY 38 H -0.02 0.04 0.15 -0.55 8.43 8.06 2z0wA1 GLY 38 HA2 0.02 -0.03 0.34 -0.51 4.01 3.83 2z0wA1 GLY 38 HA3 -0.03 0.14 0.49 -0.51 4.01 4.11 2z0wA1 TYR 39 H -0.01 0.12 0.15 -0.55 8.29 8.00 2z0wA1 TYR 39 HA -0.23 0.21 0.71 -0.75 4.56 4.49 2z0wA1 TYR 39 HB2 -0.16 -0.03 0.10 -0.04 3.06 2.93 2z0wA1 TYR 39 HB3 -0.95 0.02 -0.07 -0.04 2.98 1.95 2z0wA1 TYR 39 HD2 -0.52 -0.03 -0.09 -0.04 7.15 6.46 2z0wA1 TYR 39 HE2 -0.08 0.01 -0.03 -0.04 6.85 6.71 2z0wA1 TRP 40 H -0.07 0.63 0.22 -0.55 7.97 8.20 2z0wA1 TRP 40 HA 0.10 0.19 0.99 -0.75 4.62 5.15 2z0wA1 TRP 40 HB2 0.07 0.05 -0.09 -0.04 3.23 3.22 2z0wA1 TRP 40 HB3 0.37 0.01 -0.19 -0.04 3.23 3.38 2z0wA1 TRP 40 HD1 -0.31 0.11 -0.40 -0.04 7.22 6.58 2z0wA1 TRP 40 HE1 -0.18 0.52 -0.37 -0.04 10.20 10.12 2z0wA1 TRP 40 HE3 0.36 -0.05 -0.43 -0.04 7.59 7.43 2z0wA1 TRP 40 HZ2 0.08 0.03 -0.13 -0.04 7.44 7.37 2z0wA1 TRP 40 HZ3 0.20 0.06 -0.13 -0.04 7.13 7.22 2z0wA1 TRP 40 HH2 0.15 -0.01 -0.07 -0.04 7.19 7.22 2z0wA1 TYR 41 H 0.49 0.64 0.27 -0.55 8.29 9.14 2z0wA1 TYR 41 HA 0.42 0.33 0.96 -0.75 4.56 5.52 2z0wA1 TYR 41 HB2 0.23 0.08 0.10 -0.04 3.06 3.43 2z0wA1 TYR 41 HB3 0.18 -0.02 -0.05 -0.04 2.98 3.05 2z0wA1 TYR 41 HD2 0.17 0.09 -0.05 -0.04 7.15 7.32 2z0wA1 TYR 41 HE2 -0.07 -0.02 -0.02 -0.04 6.85 6.69 2z0wA1 GLY 42 H 0.51 0.49 0.28 -0.55 8.43 9.17 2z0wA1 GLY 42 HA2 -0.21 0.25 0.95 -0.51 4.01 4.48 2z0wA1 GLY 42 HA3 0.13 -0.03 0.24 -0.51 4.01 3.84 2z0wA1 ILE 43 H -0.15 0.94 0.34 -0.55 8.25 8.83 2z0wA1 ILE 43 HA -0.23 0.24 1.06 -0.75 4.18 4.49 2z0wA1 ILE 43 HB 0.01 -0.00 -0.15 -0.04 1.89 1.71 2z0wA1 ILE 43 HG12 -0.03 -0.03 -0.33 -0.04 1.49 1.06 2z0wA1 ILE 43 HG13 0.06 -0.08 -0.96 -0.04 1.21 0.19 2z0wA1 ILE 43 HG23 -0.03 0.01 -0.41 -0.04 0.93 0.46 2z0wA1 ILE 43 HD13 0.08 0.02 -0.27 -0.04 0.88 0.67 2z0wA1 GLU 44 H -0.14 0.55 0.25 -0.55 8.60 8.72 2z0wA1 GLU 44 HA 0.12 0.24 0.88 -0.75 4.29 4.78 2z0wA1 GLU 44 HB2 -0.00 -0.05 -0.01 -0.04 2.09 1.98 2z0wA1 GLU 44 HB3 -0.03 -0.03 0.20 -0.04 1.99 2.09 2z0wA1 GLU 44 HG2 0.06 0.25 -0.15 -0.04 2.34 2.46 2z0wA1 GLU 44 HG3 0.13 -0.07 -0.05 -0.04 2.34 2.31 2z0wA1 LEU 45 H 0.13 0.82 0.31 -0.55 8.37 9.08 2z0wA1 LEU 45 HA 0.03 0.11 0.70 -0.75 4.35 4.44 2z0wA1 LEU 45 HB2 0.05 0.14 0.15 -0.04 1.64 1.93 2z0wA1 LEU 45 HB3 -0.01 -0.14 0.22 -0.04 1.64 1.67 2z0wA1 LEU 45 HG 0.06 0.03 -0.10 -0.04 1.64 1.59 2z0wA1 LEU 45 HD13 0.04 -0.01 -0.19 -0.04 0.93 0.72 2z0wA1 LEU 45 HD23 0.02 -0.02 -0.21 -0.04 0.89 0.63 2z0wA1 GLU 46 H 0.01 0.23 0.26 -0.55 8.60 8.55 2z0wA1 GLU 46 HA 0.10 0.15 0.65 -0.75 4.29 4.43 2z0wA1 GLU 46 HB2 -0.01 -0.03 0.11 -0.04 2.09 2.11 2z0wA1 GLU 46 HB3 0.02 -0.00 0.08 -0.04 1.99 2.05 2z0wA1 GLU 46 HG2 0.01 0.04 -0.09 -0.04 2.34 2.26 2z0wA1 GLU 46 HG3 -0.00 0.04 -0.07 -0.04 2.34 2.28 2z0wA1 LYS 47 H -0.09 0.03 0.07 -0.55 8.42 7.89 2z0wA1 LYS 47 HA -0.05 0.28 0.91 -0.75 4.32 4.70 2z0wA1 LYS 47 HB2 -0.79 -0.05 0.04 -0.04 1.87 1.02 2z0wA1 LYS 47 HB3 -0.46 0.08 0.02 -0.04 1.79 1.39 2z0wA1 LYS 47 HG2 -0.09 0.08 -0.06 -0.04 1.46 1.35 2z0wA1 LYS 47 HG3 -0.12 -0.12 -0.26 -0.04 1.46 0.91 2z0wA1 LYS 47 HD2 -0.31 -0.03 0.00 -0.04 1.69 1.31 2z0wA1 LYS 47 HD3 -0.22 0.04 -0.02 -0.04 1.68 1.44 2z0wA1 LYS 47 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.92 2z0wA1 LYS 47 HE3 -0.06 -0.03 -0.02 -0.04 2.99 2.84 2z0wA1 PRO 48 HA -0.73 0.13 0.19 -0.51 4.44 3.53 2z0wA1 PRO 48 HB2 -0.09 0.01 0.17 -0.04 2.28 2.33 2z0wA1 PRO 48 HB3 -0.24 0.05 0.11 -0.04 2.02 1.89 2z0wA1 PRO 48 HG2 -0.07 0.02 0.06 -0.04 2.03 2.00 2z0wA1 PRO 48 HG3 -0.57 0.06 0.01 -0.04 2.03 1.49 2z0wA1 PRO 48 HD2 -0.06 0.09 0.12 -0.04 3.68 3.79 2z0wA1 PRO 48 HD3 -0.14 0.16 0.22 -0.04 3.65 3.84 2z0wA1 HIS 49 H -0.08 0.68 -0.16 -0.55 8.41 8.31 2z0wA1 HIS 49 HA -0.07 0.18 0.82 -0.75 4.63 4.80 2z0wA1 HIS 49 HB2 -0.04 -0.03 0.02 -0.04 3.26 3.17 2z0wA1 HIS 49 HB3 -0.03 -0.01 0.14 -0.04 3.20 3.26 2z0wA1 HIS 49 HD2 -0.02 0.00 -0.02 -0.04 6.97 6.89 2z0wA1 HIS 49 HE1 -0.05 0.00 -0.10 -0.04 7.75 7.57 2z0wA1 GLY 50 H -0.03 0.65 0.08 -0.55 8.43 8.58 2z0wA1 GLY 50 HA2 0.04 0.05 0.54 -0.51 4.01 4.14 2z0wA1 GLY 50 HA3 0.04 -0.07 -0.02 -0.51 4.01 3.45 2z0wA1 LYS 51 H 0.04 0.39 0.28 -0.55 8.42 8.58 2z0wA1 LYS 51 HA 0.00 0.26 1.03 -0.75 4.32 4.86 2z0wA1 LYS 51 HB2 0.01 -0.04 0.09 -0.04 1.87 1.89 2z0wA1 LYS 51 HB3 -0.01 -0.03 0.17 -0.04 1.79 1.88 2z0wA1 LYS 51 HG2 0.01 0.09 -0.11 -0.04 1.46 1.40 2z0wA1 LYS 51 HG3 0.03 -0.02 -0.08 -0.04 1.46 1.35 2z0wA1 LYS 51 HD2 0.00 -0.04 0.03 -0.04 1.69 1.65 2z0wA1 LYS 51 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 2z0wA1 LYS 51 HE2 0.02 0.03 -0.01 -0.04 2.99 2.99 2z0wA1 LYS 51 HE3 0.04 0.02 0.01 -0.04 2.99 3.02 2z0wA1 ASN 52 H 0.04 0.50 0.22 -0.55 8.53 8.75 2z0wA1 ASN 52 HA 0.00 0.16 0.66 -0.75 4.76 4.83 2z0wA1 ASN 52 HB2 0.01 -0.02 0.23 -0.04 2.88 3.06 2z0wA1 ASN 52 HB3 0.01 0.19 -0.14 -0.04 2.79 2.80 2z0wA1 ASN 52 HD21 0.31 -0.06 -0.27 -0.04 7.03 6.97 2z0wA1 ASN 52 HD22 0.07 0.08 -0.23 -0.04 7.74 7.62 2z0wA1 ASP 53 H -0.03 0.22 0.15 -0.55 8.40 8.19 2z0wA1 ASP 53 HA -0.01 0.25 0.49 -0.75 4.63 4.61 2z0wA1 ASP 53 HB2 -0.02 0.31 0.20 -0.04 2.71 3.16 2z0wA1 ASP 53 HB3 -0.00 -0.08 0.01 -0.04 2.70 2.59 2z0wA1 GLY 54 H -0.22 0.09 -0.33 -0.55 8.43 7.42 2z0wA1 GLY 54 HA2 -1.67 -0.01 0.13 -0.51 4.01 1.95 2z0wA1 GLY 54 HA3 -0.99 0.38 0.63 -0.51 4.01 3.51 2z0wA1 SER 55 H -0.08 -0.03 -0.09 -0.55 8.46 7.71 2z0wA1 SER 55 HA 0.04 0.33 1.00 -0.75 4.49 5.10 2z0wA1 SER 55 HB2 -0.08 0.01 -0.54 -0.04 3.95 3.30 2z0wA1 SER 55 HB3 -0.10 0.05 -0.28 -0.04 3.93 3.57 2z0wA1 VAL 56 H 0.03 0.76 0.16 -0.55 8.24 8.64 2z0wA1 VAL 56 HA -0.06 0.12 0.81 -0.75 4.13 4.25 2z0wA1 VAL 56 HB 0.06 -0.00 0.06 -0.04 2.12 2.19 2z0wA1 VAL 56 HG13 -0.23 0.01 -0.10 -0.04 0.97 0.62 2z0wA1 VAL 56 HG23 -0.41 0.00 -0.28 -0.04 0.95 0.22 2z0wA1 GLY 57 H -0.05 0.20 0.10 -0.55 8.43 8.14 2z0wA1 GLY 57 HA2 -0.04 0.07 0.33 -0.51 4.01 3.86 2z0wA1 GLY 57 HA3 -0.03 0.11 0.37 -0.51 4.01 3.95 2z0wA1 GLY 58 H -0.04 0.02 -0.40 -0.55 8.43 7.46 2z0wA1 GLY 58 HA2 -0.05 -0.01 0.22 -0.51 4.01 3.66 2z0wA1 GLY 58 HA3 -0.05 0.19 0.58 -0.51 4.01 4.22 2z0wA1 VAL 59 H -0.07 0.47 -0.47 -0.55 8.24 7.62 2z0wA1 VAL 59 HA -0.19 0.11 0.62 -0.75 4.13 3.92 2z0wA1 VAL 59 HB -0.13 -0.01 0.16 -0.04 2.12 2.09 2z0wA1 VAL 59 HG13 -0.41 0.01 -0.07 -0.04 0.97 0.46 2z0wA1 VAL 59 HG23 -0.07 0.03 -0.04 -0.04 0.95 0.83 2z0wA1 GLN 60 H -0.25 0.18 0.18 -0.55 8.47 8.03 2z0wA1 GLN 60 HA -0.22 0.05 0.72 -0.75 4.36 4.16 2z0wA1 GLN 60 HB2 -0.14 -0.00 0.02 -0.04 2.15 1.99 2z0wA1 GLN 60 HB3 -0.11 0.07 -0.12 -0.04 2.02 1.82 2z0wA1 GLN 60 HG2 -0.10 -0.05 -0.15 -0.04 2.40 2.06 2z0wA1 GLN 60 HG3 -0.11 0.05 -0.01 -0.04 2.39 2.29 2z0wA1 GLN 60 HE21 -0.03 -0.01 -0.04 -0.04 6.97 6.85 2z0wA1 GLN 60 HE22 -0.05 0.01 -0.03 -0.04 7.69 7.58 2z0wA1 TYR 61 H -0.07 0.52 0.37 -0.55 8.29 8.55 2z0wA1 TYR 61 HA -0.18 0.15 0.85 -0.75 4.56 4.63 2z0wA1 TYR 61 HB2 -0.02 0.03 0.07 -0.04 3.06 3.10 2z0wA1 TYR 61 HB3 -1.37 -0.03 -0.03 -0.04 2.98 1.51 2z0wA1 TYR 61 HD2 -0.20 0.06 -0.05 -0.04 7.15 6.91 2z0wA1 TYR 61 HE2 -0.14 -0.01 0.02 -0.04 6.85 6.68 2z0wA1 PHE 62 H -0.11 0.45 0.36 -0.55 8.34 8.48 2z0wA1 PHE 62 HA 0.09 0.18 0.57 -0.75 4.62 4.70 2z0wA1 PHE 62 HB2 0.11 0.04 0.12 -0.04 3.15 3.38 2z0wA1 PHE 62 HB3 0.18 0.09 -0.20 -0.04 3.06 3.09 2z0wA1 PHE 62 HD2 0.00 0.05 -0.28 -0.04 7.28 7.01 2z0wA1 PHE 62 HE2 -0.51 0.03 -0.25 -0.04 7.38 6.61 2z0wA1 PHE 62 HZ -0.20 -0.02 -0.16 -0.04 7.32 6.90 2z0wA1 SER 63 H 0.33 0.23 0.13 -0.55 8.46 8.61 2z0wA1 SER 63 HA -0.10 0.33 1.11 -0.75 4.49 5.07 2z0wA1 SER 63 HB2 0.02 -0.01 -0.17 -0.04 3.95 3.75 2z0wA1 SER 63 HB3 0.07 -0.02 0.08 -0.04 3.93 4.03 2z0wA1 CYS 64 H -0.03 0.66 0.20 -0.55 8.50 8.78 2z0wA1 CYS 64 HA 0.07 0.12 0.55 -0.75 4.58 4.57 2z0wA1 CYS 64 HB2 0.13 -0.02 0.07 -0.04 2.97 3.11 2z0wA1 CYS 64 HB3 0.37 0.04 -0.29 -0.04 2.97 3.05 2z0wA1 SER 65 H -0.03 0.13 0.10 -0.55 8.46 8.12 2z0wA1 SER 65 HA 0.03 0.11 0.51 -0.75 4.49 4.39 2z0wA1 SER 65 HB2 -0.18 -0.01 0.07 -0.04 3.95 3.79 2z0wA1 SER 65 HB3 0.08 0.10 0.03 -0.04 3.93 4.10 2z0wA1 PRO 66 HA 0.05 -0.09 0.17 -0.51 4.44 4.06 2z0wA1 PRO 66 HB2 0.06 0.06 0.01 -0.04 2.28 2.37 2z0wA1 PRO 66 HB3 0.03 0.02 0.04 -0.04 2.02 2.07 2z0wA1 PRO 66 HG2 0.03 0.06 0.08 -0.04 2.03 2.16 2z0wA1 PRO 66 HG3 0.02 0.03 0.12 -0.04 2.03 2.15 2z0wA1 PRO 66 HD2 0.07 0.12 0.18 -0.04 3.68 4.01 2z0wA1 PRO 66 HD3 0.04 0.15 0.27 -0.04 3.65 4.07 2z0wA1 ARG 67 H 0.05 0.04 -0.13 -0.55 8.46 7.87 2z0wA1 ARG 67 HA 0.01 0.07 0.04 -0.75 4.34 3.70 2z0wA1 ARG 67 HB2 -0.06 0.22 0.13 -0.04 1.90 2.16 2z0wA1 ARG 67 HB3 -0.08 0.11 0.04 -0.04 1.80 1.84 2z0wA1 ARG 67 HG2 -0.01 0.04 -0.11 -0.04 1.67 1.55 2z0wA1 ARG 67 HG3 0.02 -0.16 -0.54 -0.04 1.67 0.94 2z0wA1 ARG 67 HD2 -0.02 0.02 -0.05 -0.04 3.22 3.13 2z0wA1 ARG 67 HD3 -0.02 0.06 -0.02 -0.04 3.22 3.20 2z0wA1 TYR 68 H 0.26 0.53 -0.44 -0.55 8.29 8.09 2z0wA1 TYR 68 HA 0.04 0.15 0.76 -0.75 4.56 4.75 2z0wA1 TYR 68 HB2 0.05 0.13 0.00 -0.04 3.06 3.20 2z0wA1 TYR 68 HB3 0.04 -0.00 0.04 -0.04 2.98 3.02 2z0wA1 TYR 68 HD2 0.01 0.22 -0.37 -0.04 7.15 6.97 2z0wA1 TYR 68 HE2 0.00 0.21 -0.15 -0.04 6.85 6.87 2z0wA1 GLY 69 H 0.13 0.35 0.07 -0.55 8.43 8.43 2z0wA1 GLY 69 HA2 0.28 0.27 0.79 -0.51 4.01 4.84 2z0wA1 GLY 69 HA3 0.12 -0.09 0.16 -0.51 4.01 3.68 2z0wA1 ILE 70 H 0.11 0.67 0.38 -0.55 8.25 8.85 2z0wA1 ILE 70 HA 0.06 0.03 0.72 -0.75 4.18 4.24 2z0wA1 ILE 70 HB 0.06 -0.00 -0.34 -0.04 1.89 1.57 2z0wA1 ILE 70 HG12 0.12 0.10 0.02 -0.04 1.49 1.69 2z0wA1 ILE 70 HG13 0.08 -0.07 0.18 -0.04 1.21 1.36 2z0wA1 ILE 70 HG23 0.07 0.03 -0.26 -0.04 0.93 0.73 2z0wA1 ILE 70 HD13 0.07 0.02 -0.03 -0.04 0.88 0.89 2z0wA1 PHE 71 H 0.23 0.24 0.17 -0.55 8.34 8.43 2z0wA1 PHE 71 HA 0.34 0.38 1.08 -0.75 4.62 5.67 2z0wA1 PHE 71 HB2 -0.11 -0.04 0.01 -0.04 3.15 2.96 2z0wA1 PHE 71 HB3 0.44 0.05 -0.11 -0.04 3.06 3.39 2z0wA1 PHE 71 HD2 0.11 0.04 -0.31 -0.04 7.28 7.08 2z0wA1 PHE 71 HE2 -0.14 -0.02 -0.31 -0.04 7.38 6.87 2z0wA1 PHE 71 HZ -0.03 0.11 -0.21 -0.04 7.32 7.15 2z0wA1 ALA 72 H 0.62 0.62 0.26 -0.55 8.40 9.35 2z0wA1 ALA 72 HA 0.55 0.16 0.73 -0.75 4.34 5.02 2z0wA1 ALA 72 HB3 0.22 0.01 -0.15 -0.04 1.41 1.45 2z0wA1 PRO 73 HA -0.46 0.28 0.62 -0.51 4.44 4.36 2z0wA1 PRO 73 HB2 -0.31 -0.05 0.09 -0.04 2.28 1.97 2z0wA1 PRO 73 HB3 -1.00 0.10 0.09 -0.04 2.02 1.17 2z0wA1 PRO 73 HG2 -0.06 -0.09 -0.00 -0.04 2.03 1.84 2z0wA1 PRO 73 HG3 -0.11 0.09 0.04 -0.04 2.03 2.01 2z0wA1 PRO 73 HD2 0.13 0.12 0.19 -0.04 3.68 4.08 2z0wA1 PRO 73 HD3 0.16 0.18 0.16 -0.04 3.65 4.10 2z0wA1 PRO 74 HA 0.33 0.09 0.43 -0.51 4.44 4.78 2z0wA1 PRO 74 HB2 0.07 0.04 0.02 -0.04 2.28 2.37 2z0wA1 PRO 74 HB3 0.22 0.03 0.11 -0.04 2.02 2.35 2z0wA1 PRO 74 HG2 -0.00 -0.00 0.14 -0.04 2.03 2.12 2z0wA1 PRO 74 HG3 0.12 0.02 0.09 -0.04 2.03 2.22 2z0wA1 PRO 74 HD2 -0.23 0.18 0.35 -0.04 3.68 3.93 2z0wA1 PRO 74 HD3 0.02 0.15 0.16 -0.04 3.65 3.94 2z0wA1 SER 75 H -0.02 0.07 -0.27 -0.55 8.46 7.70 2z0wA1 SER 75 HA 0.01 0.09 0.35 -0.75 4.49 4.19 2z0wA1 SER 75 HB2 -0.00 0.02 0.09 -0.04 3.95 4.02 2z0wA1 SER 75 HB3 -0.02 -0.04 0.07 -0.04 3.93 3.91 2z0wA1 ARG 76 H 0.03 0.53 -0.47 -0.55 8.46 8.00 2z0wA1 ARG 76 HA 0.02 0.23 0.95 -0.75 4.34 4.79 2z0wA1 ARG 76 HB2 0.07 0.02 0.02 -0.04 1.90 1.97 2z0wA1 ARG 76 HB3 0.06 -0.01 0.15 -0.04 1.80 1.96 2z0wA1 ARG 76 HG2 0.03 0.06 -0.09 -0.04 1.67 1.63 2z0wA1 ARG 76 HG3 0.03 -0.09 -0.17 -0.04 1.67 1.41 2z0wA1 ARG 76 HD2 0.07 0.02 0.02 -0.04 3.22 3.29 2z0wA1 ARG 76 HD3 0.06 -0.02 -0.01 -0.04 3.22 3.21 2z0wA1 VAL 77 H 0.01 0.49 -0.15 -0.55 8.24 8.04 2z0wA1 VAL 77 HA -0.04 0.15 0.92 -0.75 4.13 4.41 2z0wA1 VAL 77 HB -0.13 0.02 0.05 -0.04 2.12 2.02 2z0wA1 VAL 77 HG13 -0.37 -0.03 -0.20 -0.04 0.97 0.34 2z0wA1 VAL 77 HG23 0.05 0.01 -0.29 -0.04 0.95 0.69 2z0wA1 GLN 78 H -0.06 0.26 0.11 -0.55 8.47 8.23 2z0wA1 GLN 78 HA -0.07 0.13 0.82 -0.75 4.36 4.49 2z0wA1 GLN 78 HB2 -0.03 0.02 -0.31 -0.04 2.15 1.79 2z0wA1 GLN 78 HB3 -0.03 0.04 -0.11 -0.04 2.02 1.88 2z0wA1 GLN 78 HG2 -0.03 0.03 -0.01 -0.04 2.40 2.34 2z0wA1 GLN 78 HG3 -0.03 -0.00 0.09 -0.04 2.39 2.40 2z0wA1 GLN 78 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.87 2z0wA1 GLN 78 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.62 2z0wA1 ARG 79 H -0.06 0.12 0.09 -0.55 8.46 8.06 2z0wA1 ARG 79 HA -0.07 0.08 0.49 -0.75 4.34 4.09 2z0wA1 ARG 79 HB2 -0.06 0.04 0.10 -0.04 1.90 1.94 2z0wA1 ARG 79 HB3 -0.04 -0.02 -0.08 -0.04 1.80 1.61 2z0wA1 ARG 79 HG2 -0.06 0.05 0.05 -0.04 1.67 1.67 2z0wA1 ARG 79 HG3 -0.04 0.05 0.01 -0.04 1.67 1.64 2z0wA1 ARG 79 HD2 -0.03 -0.16 0.03 -0.04 3.22 3.02 2z0wA1 ARG 79 HD3 -0.04 -0.39 0.28 -0.04 3.22 3.03 2z0wA1 VAL 80 H -0.04 0.13 0.20 -0.55 8.24 7.98 2z0wA1 VAL 80 HA -0.02 0.14 0.38 -0.75 4.13 3.88 2z0wA1 VAL 80 HB -0.02 -0.04 0.09 -0.04 2.12 2.11 2z0wA1 VAL 80 HG13 -0.02 0.01 0.01 -0.04 0.97 0.93 2z0wA1 VAL 80 HG23 -0.03 0.00 0.14 -0.04 0.95 1.02 2z0wA1 THR 81 H -0.03 -0.01 -0.23 -0.55 8.28 7.47 2z0wA1 THR 81 HA -0.02 0.15 0.41 -0.75 4.39 4.18 2z0wA1 THR 81 HB -0.02 0.03 0.15 -0.04 4.32 4.44 2z0wA1 THR 81 HG23 -0.02 -0.00 0.01 -0.04 1.22 1.17 2z0wA1 ASP 82 H -0.02 0.47 -0.94 -0.55 8.40 7.36 2z0wA1 ASP 82 HA -0.02 0.19 0.67 -0.75 4.63 4.71 2z0wA1 ASP 82 HB2 -0.03 0.17 -0.00 -0.04 2.71 2.81 2z0wA1 ASP 82 HB3 -0.02 -0.00 0.02 -0.04 2.70 2.66