============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 4 1.000 81.971 37.235 29.503 -99.200 -91.000 TYR 7 0.840 80.442 26.751 25.344 -99.200 -91.000 PHE 15 1.000 81.327 37.629 21.937 -99.200 -91.000 HIS 32 0.900 86.747 28.507 28.791 -99.200 -91.000 TRP 37 1.040 89.561 28.199 20.254 -99.200 -91.000 TRP6 37 1.020 87.738 29.613 19.711 -99.200 -91.000 TRP 45 1.040 90.803 45.671 21.209 -99.200 -91.000 TRP6 45 1.020 89.890 44.644 23.142 -99.200 -91.000 TYR 48 0.840 79.218 43.002 22.245 -99.200 -91.000 TYR 59 0.840 79.401 23.560 19.265 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2abzE1 ASP 6 HA 0.06 -0.09 0.26 -0.75 4.63 4.10 2abzE1 ASP 6 HB2 0.06 -0.04 0.05 -0.04 2.71 2.74 2abzE1 ASP 6 HB3 0.07 -0.01 -0.05 -0.04 2.70 2.67 2abzE1 GLU 7 H 0.06 0.12 0.18 -0.55 8.60 8.42 2abzE1 GLU 7 HA -0.07 -0.00 0.43 -0.75 4.29 3.89 2abzE1 GLU 7 HB2 0.15 0.12 0.25 -0.04 2.09 2.57 2abzE1 GLU 7 HB3 0.12 0.01 0.04 -0.04 1.99 2.11 2abzE1 GLU 7 HG2 0.04 -0.03 0.14 -0.04 2.34 2.45 2abzE1 GLU 7 HG3 0.08 -0.03 0.07 -0.04 2.34 2.42 2abzE1 SER 8 H -0.23 0.13 0.33 -0.55 8.46 8.14 2abzE1 SER 8 HA 0.08 0.35 1.25 -0.75 4.49 5.42 2abzE1 SER 8 HB2 -0.04 -0.02 0.14 -0.04 3.95 3.99 2abzE1 SER 8 HB3 -0.04 0.00 -0.02 -0.04 3.93 3.84 2abzE1 PHE 9 H 0.20 0.56 0.47 -0.55 8.34 9.02 2abzE1 PHE 9 HA 0.08 0.19 1.02 -0.75 4.62 5.16 2abzE1 PHE 9 HB2 0.09 -0.08 -0.01 -0.04 3.15 3.11 2abzE1 PHE 9 HB3 0.04 0.00 -0.18 -0.04 3.06 2.88 2abzE1 PHE 9 HD2 0.04 0.04 -0.34 -0.04 7.28 6.98 2abzE1 PHE 9 HE2 0.02 0.03 -0.13 -0.04 7.38 7.25 2abzE1 PHE 9 HZ 0.02 -0.02 -0.07 -0.04 7.32 7.21 2abzE1 LEU 10 H 0.19 0.66 0.31 -0.55 8.37 8.99 2abzE1 LEU 10 HA -0.01 0.17 0.87 -0.75 4.35 4.63 2abzE1 LEU 10 HB2 -0.09 0.03 0.15 -0.04 1.64 1.69 2abzE1 LEU 10 HB3 -0.51 -0.02 -0.04 -0.04 1.64 1.03 2abzE1 LEU 10 HG -0.30 0.06 -0.16 -0.04 1.64 1.20 2abzE1 LEU 10 HD13 -0.60 -0.02 -0.04 -0.04 0.93 0.24 2abzE1 LEU 10 HD23 -0.09 -0.00 0.00 -0.04 0.89 0.75 2abzE1 CYS 11 H 0.03 0.80 0.22 -0.55 8.50 9.01 2abzE1 CYS 11 HA 0.09 0.23 0.84 -0.75 4.58 4.99 2abzE1 CYS 11 HB2 0.21 -0.04 0.13 -0.04 2.97 3.23 2abzE1 CYS 11 HB3 0.07 0.36 -0.21 -0.04 2.97 3.14 2abzE1 TYR 12 H 0.28 0.90 0.28 -0.55 8.29 9.19 2abzE1 TYR 12 HA 0.12 0.06 0.74 -0.75 4.56 4.73 2abzE1 TYR 12 HB2 0.11 0.01 0.27 -0.04 3.06 3.41 2abzE1 TYR 12 HB3 0.18 0.01 0.04 -0.04 2.98 3.17 2abzE1 TYR 12 HD2 0.20 0.16 0.05 -0.04 7.15 7.52 2abzE1 TYR 12 HE2 0.11 -0.01 -0.01 -0.04 6.85 6.90 2abzE1 GLN 13 H 0.13 0.75 0.49 -0.55 8.47 9.29 2abzE1 GLN 13 HA 0.13 0.14 0.86 -0.75 4.36 4.74 2abzE1 GLN 13 HB2 0.05 -0.00 0.14 -0.04 2.15 2.29 2abzE1 GLN 13 HB3 0.08 -0.06 0.15 -0.04 2.02 2.14 2abzE1 GLN 13 HG2 0.07 -0.02 -0.21 -0.04 2.40 2.20 2abzE1 GLN 13 HG3 0.08 0.04 -0.43 -0.04 2.39 2.04 2abzE1 GLN 13 HE21 0.13 -0.11 -0.07 -0.04 6.97 6.88 2abzE1 GLN 13 HE22 0.11 0.53 -0.03 -0.04 7.69 8.26 2abzE1 PRO 14 HA 0.12 0.11 0.48 -0.51 4.44 4.65 2abzE1 PRO 14 HB2 0.07 0.01 0.05 -0.04 2.28 2.36 2abzE1 PRO 14 HB3 0.05 0.03 0.12 -0.04 2.02 2.18 2abzE1 PRO 14 HG2 0.05 0.04 0.09 -0.04 2.03 2.17 2abzE1 PRO 14 HG3 0.06 0.06 0.09 -0.04 2.03 2.19 2abzE1 PRO 14 HD2 0.07 0.08 0.20 -0.04 3.68 3.99 2abzE1 PRO 14 HD3 0.08 0.15 0.23 -0.04 3.65 4.08 2abzE1 ASP 15 H 0.12 0.01 -0.23 -0.55 8.40 7.75 2abzE1 ASP 15 HA 0.19 0.21 0.83 -0.75 4.63 5.10 2abzE1 ASP 15 HB2 0.04 0.01 0.07 -0.04 2.71 2.79 2abzE1 ASP 15 HB3 0.06 0.00 -0.07 -0.04 2.70 2.65 2abzE1 GLN 16 H 0.02 0.11 -0.03 -0.55 8.47 8.02 2abzE1 GLN 16 HA -0.53 0.08 0.75 -0.75 4.36 3.90 2abzE1 GLN 16 HB2 -0.19 0.12 -0.16 -0.04 2.15 1.88 2abzE1 GLN 16 HB3 -0.12 0.03 -0.36 -0.04 2.02 1.53 2abzE1 GLN 16 HG2 -0.03 -0.16 -0.13 -0.04 2.40 2.04 2abzE1 GLN 16 HG3 -0.06 0.05 -0.34 -0.04 2.39 2.00 2abzE1 GLN 16 HE21 0.00 0.01 -0.11 -0.04 6.97 6.83 2abzE1 GLN 16 HE22 0.02 0.00 -0.12 -0.04 7.69 7.55 2abzE1 VAL 17 H -0.44 0.74 0.31 -0.55 8.24 8.30 2abzE1 VAL 17 HA -0.22 0.33 1.02 -0.75 4.13 4.51 2abzE1 VAL 17 HB -0.28 -0.03 0.14 -0.04 2.12 1.90 2abzE1 VAL 17 HG13 -0.32 -0.01 -0.19 -0.04 0.97 0.41 2abzE1 VAL 17 HG23 -0.31 -0.01 -0.10 -0.04 0.95 0.49 2abzE1 CYS 18 H -0.01 0.80 0.31 -0.55 8.50 9.04 2abzE1 CYS 18 HA 0.11 0.20 1.11 -0.75 4.58 5.24 2abzE1 CYS 18 HB2 0.23 0.04 0.08 -0.04 2.97 3.28 2abzE1 CYS 18 HB3 -0.08 0.04 -0.10 -0.04 2.97 2.79 2abzE1 ALA 19 H 0.04 0.65 0.40 -0.55 8.40 8.94 2abzE1 ALA 19 HA -0.02 0.28 1.00 -0.75 4.34 4.85 2abzE1 ALA 19 HB3 -0.49 -0.02 0.14 -0.04 1.41 1.00 2abzE1 PHE 20 H 0.19 0.60 0.39 -0.55 8.34 8.96 2abzE1 PHE 20 HA -0.11 0.28 1.00 -0.75 4.62 5.03 2abzE1 PHE 20 HB2 0.06 -0.05 0.06 -0.04 3.15 3.18 2abzE1 PHE 20 HB3 -0.06 0.01 -0.13 -0.04 3.06 2.84 2abzE1 PHE 20 HD2 -0.21 0.05 -0.27 -0.04 7.28 6.80 2abzE1 PHE 20 HE2 -0.13 0.01 -0.15 -0.04 7.38 7.07 2abzE1 PHE 20 HZ 0.02 -0.02 -0.13 -0.04 7.32 7.15 2abzE1 ILE 21 H -0.10 0.72 0.31 -0.55 8.25 8.64 2abzE1 ILE 21 HA 0.09 0.28 0.85 -0.75 4.18 4.65 2abzE1 ILE 21 HB -0.24 0.02 0.15 -0.04 1.89 1.78 2abzE1 ILE 21 HG12 -0.09 -0.01 -0.05 -0.04 1.49 1.31 2abzE1 ILE 21 HG13 -0.04 0.07 0.04 -0.04 1.21 1.24 2abzE1 ILE 21 HG23 0.03 -0.01 -0.19 -0.04 0.93 0.72 2abzE1 ILE 21 HD13 -0.20 -0.04 -0.24 -0.04 0.88 0.36 2abzE1 CYS 22 H 0.22 0.82 0.28 -0.55 8.50 9.28 2abzE1 CYS 22 HA 0.34 0.23 1.16 -0.75 4.58 5.55 2abzE1 CYS 22 HB2 0.23 0.08 -0.04 -0.04 2.97 3.20 2abzE1 CYS 22 HB3 0.14 -0.06 -0.18 -0.04 2.97 2.83 2abzE1 ARG 23 H 0.19 0.83 0.36 -0.55 8.46 9.30 2abzE1 ARG 23 HA 0.07 0.09 0.86 -0.75 4.34 4.60 2abzE1 ARG 23 HB2 -0.19 -0.00 0.18 -0.04 1.90 1.85 2abzE1 ARG 23 HB3 -0.10 -0.01 0.06 -0.04 1.80 1.71 2abzE1 ARG 23 HG2 0.00 0.02 0.03 -0.04 1.67 1.68 2abzE1 ARG 23 HG3 0.12 0.01 -0.41 -0.04 1.67 1.35 2abzE1 ARG 23 HD2 -1.09 -0.00 -0.07 -0.04 3.22 2.02 2abzE1 ARG 23 HD3 -0.33 -0.02 -0.02 -0.04 3.22 2.81 2abzE1 GLY 24 H 0.05 0.17 0.13 -0.55 8.43 8.23 2abzE1 GLY 24 HA2 0.04 0.00 0.32 -0.51 4.01 3.85 2abzE1 GLY 24 HA3 0.02 0.12 0.46 -0.51 4.01 4.10 2abzE1 ALA 25 H 0.10 0.14 -0.36 -0.55 8.40 7.74 2abzE1 ALA 25 HA 0.09 0.13 0.40 -0.75 4.34 4.20 2abzE1 ALA 25 HB3 0.21 0.01 -0.15 -0.04 1.41 1.44 2abzE1 ALA 26 H 0.07 0.32 0.04 -0.55 8.40 8.28 2abzE1 ALA 26 HA -0.19 0.14 0.40 -0.75 4.34 3.94 2abzE1 ALA 26 HB3 -0.17 0.02 -0.08 -0.04 1.41 1.14 2abzE1 PRO 27 HA -0.44 -0.02 0.37 -0.51 4.44 3.83 2abzE1 PRO 27 HB2 -0.56 0.08 -0.12 -0.04 2.28 1.64 2abzE1 PRO 27 HB3 -1.29 0.02 -0.05 -0.04 2.02 0.66 2abzE1 PRO 27 HG2 -0.91 0.03 -0.11 -0.04 2.03 1.01 2abzE1 PRO 27 HG3 -0.89 0.03 -0.08 -0.04 2.03 1.06 2abzE1 PRO 27 HD2 -1.68 0.11 0.05 -0.04 3.68 2.11 2abzE1 PRO 27 HD3 -0.88 0.14 -0.02 -0.04 3.65 2.85 2abzE1 LEU 28 H 0.17 0.05 0.12 -0.55 8.37 8.16 2abzE1 LEU 28 HA -0.05 0.18 0.48 -0.75 4.35 4.20 2abzE1 LEU 28 HB2 -0.04 -0.06 0.06 -0.04 1.64 1.56 2abzE1 LEU 28 HB3 -0.07 -0.04 0.11 -0.04 1.64 1.61 2abzE1 LEU 28 HG -0.33 0.02 0.06 -0.04 1.64 1.34 2abzE1 LEU 28 HD13 -0.23 -0.00 0.02 -0.04 0.93 0.67 2abzE1 LEU 28 HD23 -0.08 0.03 -0.01 -0.04 0.89 0.79 2abzE1 PRO 29 HA -0.04 0.18 0.46 -0.51 4.44 4.53 2abzE1 PRO 29 HB2 -0.02 0.00 0.01 -0.04 2.28 2.24 2abzE1 PRO 29 HB3 -0.01 0.05 0.10 -0.04 2.02 2.12 2abzE1 PRO 29 HG2 -0.02 0.03 0.08 -0.04 2.03 2.08 2abzE1 PRO 29 HG3 -0.03 0.08 0.09 -0.04 2.03 2.13 2abzE1 PRO 29 HD2 -0.04 0.06 0.20 -0.04 3.68 3.85 2abzE1 PRO 29 HD3 -0.04 0.18 0.19 -0.04 3.65 3.94 2abzE1 SER 30 H -0.03 0.07 -0.34 -0.55 8.46 7.62 2abzE1 SER 30 HA 0.00 0.09 0.35 -0.75 4.49 4.19 2abzE1 SER 30 HB2 0.01 0.03 0.07 -0.04 3.95 4.02 2abzE1 SER 30 HB3 -0.01 -0.01 0.05 -0.04 3.93 3.92 2abzE1 GLU 31 H -0.04 0.50 -0.64 -0.55 8.60 7.88 2abzE1 GLU 31 HA 0.06 0.10 0.55 -0.75 4.29 4.24 2abzE1 GLU 31 HB2 -0.21 0.13 -0.17 -0.04 2.09 1.80 2abzE1 GLU 31 HB3 -0.04 -0.04 -0.02 -0.04 1.99 1.85 2abzE1 GLU 31 HG2 -0.06 -0.04 -0.09 -0.04 2.34 2.12 2abzE1 GLU 31 HG3 -0.53 -0.07 -0.06 -0.04 2.34 1.64 2abzE1 GLY 32 H 0.01 0.37 -0.21 -0.55 8.43 8.05 2abzE1 GLY 32 HA2 0.05 0.00 0.21 -0.51 4.01 3.76 2abzE1 GLY 32 HA3 0.07 0.14 0.38 -0.51 4.01 4.09 2abzE1 GLU 33 H 0.12 0.49 0.21 -0.55 8.60 8.88 2abzE1 GLU 33 HA 0.08 0.06 0.56 -0.75 4.29 4.24 2abzE1 GLU 33 HB2 0.20 0.07 0.34 -0.04 2.09 2.65 2abzE1 GLU 33 HB3 0.12 -0.00 0.08 -0.04 1.99 2.14 2abzE1 GLU 33 HG2 0.08 -0.03 0.08 -0.04 2.34 2.43 2abzE1 GLU 33 HG3 0.07 -0.01 0.06 -0.04 2.34 2.42 2abzE1 CYS 34 H 0.07 0.22 0.20 -0.55 8.50 8.44 2abzE1 CYS 34 HA 0.17 0.25 0.76 -0.75 4.58 5.00 2abzE1 CYS 34 HB2 -0.04 0.00 0.03 -0.04 2.97 2.92 2abzE1 CYS 34 HB3 -0.00 -0.02 -0.18 -0.04 2.97 2.72 2abzE1 ASN 35 H 0.29 0.70 0.36 -0.55 8.53 9.33 2abzE1 ASN 35 HA 0.21 0.19 0.98 -0.75 4.76 5.38 2abzE1 ASN 35 HB2 0.34 -0.05 0.12 -0.04 2.88 3.25 2abzE1 ASN 35 HB3 0.19 0.07 0.06 -0.04 2.79 3.07 2abzE1 ASN 35 HD21 -0.02 -0.04 -0.05 -0.04 7.03 6.88 2abzE1 ASN 35 HD22 0.12 -0.02 -0.00 -0.04 7.74 7.80 2abzE1 PRO 36 HA -0.39 0.23 0.71 -0.51 4.44 4.48 2abzE1 PRO 36 HB2 -0.04 -0.02 0.11 -0.04 2.28 2.28 2abzE1 PRO 36 HB3 -0.20 0.03 0.13 -0.04 2.02 1.94 2abzE1 PRO 36 HG2 0.04 -0.00 0.11 -0.04 2.03 2.14 2abzE1 PRO 36 HG3 0.09 0.05 0.09 -0.04 2.03 2.21 2abzE1 PRO 36 HD2 0.10 0.06 0.26 -0.04 3.68 4.06 2abzE1 PRO 36 HD3 0.20 0.21 0.21 -0.04 3.65 4.23 2abzE1 HIS 37 H -0.11 0.56 0.24 -0.55 8.41 8.55 2abzE1 HIS 37 HA -0.02 0.08 0.70 -0.75 4.63 4.64 2abzE1 HIS 37 HB2 0.08 0.08 -0.42 -0.04 3.26 2.96 2abzE1 HIS 37 HB3 0.02 -0.09 -0.13 -0.04 3.20 2.95 2abzE1 HIS 37 HD2 0.14 -0.01 -0.01 -0.04 6.97 7.05 2abzE1 HIS 37 HE1 0.05 -0.09 -0.06 -0.04 7.75 7.60 2abzE1 PRO 38 HA -0.06 0.08 0.46 -0.51 4.44 4.42 2abzE1 PRO 38 HB2 -0.08 0.04 -0.08 -0.04 2.28 2.12 2abzE1 PRO 38 HB3 -0.07 0.03 0.10 -0.04 2.02 2.04 2abzE1 PRO 38 HG2 -0.16 0.02 0.05 -0.04 2.03 1.89 2abzE1 PRO 38 HG3 -0.12 0.04 0.06 -0.04 2.03 1.97 2abzE1 PRO 38 HD2 -0.72 0.08 0.15 -0.04 3.68 3.14 2abzE1 PRO 38 HD3 -0.27 0.13 0.17 -0.04 3.65 3.64 2abzE1 THR 39 H -0.05 0.11 0.15 -0.55 8.28 7.94 2abzE1 THR 39 HA -0.11 0.08 0.42 -0.75 4.39 4.02 2abzE1 THR 39 HB -0.10 0.06 0.10 -0.04 4.32 4.33 2abzE1 THR 39 HG23 -0.12 -0.00 -0.12 -0.04 1.22 0.95 2abzE1 ALA 40 H -0.31 0.10 0.17 -0.55 8.40 7.81 2abzE1 ALA 40 HA -0.05 0.22 0.71 -0.75 4.34 4.47 2abzE1 ALA 40 HB3 -0.18 0.00 0.09 -0.04 1.41 1.29 2abzE1 PRO 41 HA -0.08 0.11 0.36 -0.51 4.44 4.32 2abzE1 PRO 41 HB2 0.07 0.01 0.05 -0.04 2.28 2.37 2abzE1 PRO 41 HB3 0.01 0.07 0.07 -0.04 2.02 2.13 2abzE1 PRO 41 HG2 0.04 0.06 0.08 -0.04 2.03 2.18 2abzE1 PRO 41 HG3 0.00 0.09 0.08 -0.04 2.03 2.16 2abzE1 PRO 41 HD2 0.08 0.08 0.20 -0.04 3.68 4.00 2abzE1 PRO 41 HD3 0.01 0.21 0.23 -0.04 3.65 4.05 2abzE1 TRP 42 H 0.15 0.14 -0.16 -0.55 7.97 7.55 2abzE1 TRP 42 HA -0.04 0.09 0.40 -0.75 4.62 4.32 2abzE1 TRP 42 HB2 -0.05 0.07 0.01 -0.04 3.23 3.21 2abzE1 TRP 42 HB3 -0.03 0.01 0.06 -0.04 3.23 3.23 2abzE1 TRP 42 HD1 -0.02 -0.01 -0.00 -0.04 7.22 7.15 2abzE1 TRP 42 HE1 -0.05 0.03 -0.02 -0.04 10.20 10.12 2abzE1 TRP 42 HE3 -0.09 -0.01 -0.42 -0.04 7.59 7.04 2abzE1 TRP 42 HZ2 -0.16 0.01 -0.08 -0.04 7.44 7.17 2abzE1 TRP 42 HZ3 -0.13 0.03 -0.51 -0.04 7.13 6.47 2abzE1 TRP 42 HH2 -0.16 0.04 -0.06 -0.04 7.19 6.96 2abzE1 ALA 43 H -1.10 0.15 -0.36 -0.55 8.40 6.54 2abzE1 ALA 43 HA -0.77 0.06 0.41 -0.75 4.34 3.29 2abzE1 ALA 43 HB3 -1.01 0.04 0.07 -0.04 1.41 0.47 2abzE1 ARG 44 H -0.29 0.34 -0.15 -0.55 8.46 7.81 2abzE1 ARG 44 HA -0.19 0.12 0.43 -0.75 4.34 3.94 2abzE1 ARG 44 HB2 -0.10 0.00 -0.03 -0.04 1.90 1.73 2abzE1 ARG 44 HB3 -0.14 -0.02 -0.01 -0.04 1.80 1.58 2abzE1 ARG 44 HG2 -0.10 0.07 0.28 -0.04 1.67 1.87 2abzE1 ARG 44 HG3 -0.07 0.06 -0.06 -0.04 1.67 1.56 2abzE1 ARG 44 HD2 -0.05 0.00 -0.09 -0.04 3.22 3.05 2abzE1 ARG 44 HD3 -0.06 -0.03 -0.05 -0.04 3.22 3.04 2abzE1 GLU 45 H -0.08 0.56 -0.08 -0.55 8.60 8.46 2abzE1 GLU 45 HA -0.04 0.01 0.39 -0.75 4.29 3.90 2abzE1 GLU 45 HB2 0.05 0.06 0.11 -0.04 2.09 2.27 2abzE1 GLU 45 HB3 0.02 -0.05 -0.02 -0.04 1.99 1.90 2abzE1 GLU 45 HG2 -0.01 0.22 0.07 -0.04 2.34 2.59 2abzE1 GLU 45 HG3 0.04 -0.11 -0.07 -0.04 2.34 2.16 2abzE1 GLY 46 H -0.05 0.30 -0.40 -0.55 8.43 7.73 2abzE1 GLY 46 HA2 -0.02 0.04 0.37 -0.51 4.01 3.89 2abzE1 GLY 46 HA3 0.03 -0.01 0.25 -0.51 4.01 3.76 2abzE1 ALA 47 H -0.18 0.63 -0.09 -0.55 8.40 8.22 2abzE1 ALA 47 HA -0.20 0.12 0.29 -0.75 4.34 3.80 2abzE1 ALA 47 HB3 -0.30 -0.04 -0.17 -0.04 1.41 0.87 2abzE1 VAL 48 H -0.15 0.30 0.25 -0.55 8.24 8.09 2abzE1 VAL 48 HA -0.21 0.21 0.58 -0.75 4.13 3.95 2abzE1 VAL 48 HB -0.08 -0.08 0.04 -0.04 2.12 1.96 2abzE1 VAL 48 HG13 -0.08 0.01 -0.20 -0.04 0.97 0.66 2abzE1 VAL 48 HG23 -0.07 0.03 0.05 -0.04 0.95 0.91 2abzE1 GLU 49 H -0.18 0.11 0.09 -0.55 8.60 8.07 2abzE1 GLU 49 HA -0.06 0.15 0.88 -0.75 4.29 4.51 2abzE1 GLU 49 HB2 -0.05 -0.05 0.08 -0.04 2.09 2.03 2abzE1 GLU 49 HB3 -0.04 0.01 0.11 -0.04 1.99 2.02 2abzE1 GLU 49 HG2 0.01 -0.02 0.03 -0.04 2.34 2.33 2abzE1 GLU 49 HG3 0.01 -0.05 0.01 -0.04 2.34 2.27 2abzE1 TRP 50 H 0.11 0.12 0.14 -0.55 7.97 7.80 2abzE1 TRP 50 HA -0.01 0.17 0.49 -0.75 4.62 4.52 2abzE1 TRP 50 HB2 0.01 -0.05 0.06 -0.04 3.23 3.20 2abzE1 TRP 50 HB3 0.01 0.02 -0.10 -0.04 3.23 3.12 2abzE1 TRP 50 HD1 -0.00 -0.02 0.03 -0.04 7.22 7.19 2abzE1 TRP 50 HE1 -0.01 -0.01 -0.04 -0.04 10.20 10.10 2abzE1 TRP 50 HE3 0.01 -0.01 -0.48 -0.04 7.59 7.06 2abzE1 TRP 50 HZ2 -0.01 -0.01 -0.09 -0.04 7.44 7.29 2abzE1 TRP 50 HZ3 0.01 0.06 -0.18 -0.04 7.13 6.98 2abzE1 TRP 50 HH2 -0.00 -0.00 -0.23 -0.04 7.19 6.91 2abzE1 VAL 51 H 0.28 0.63 0.38 -0.55 8.24 8.97 2abzE1 VAL 51 HA 0.14 0.15 0.85 -0.75 4.13 4.52 2abzE1 VAL 51 HB 0.12 0.04 0.11 -0.04 2.12 2.35 2abzE1 VAL 51 HG13 0.06 0.01 -0.14 -0.04 0.97 0.86 2abzE1 VAL 51 HG23 0.16 0.04 -0.01 -0.04 0.95 1.10 2abzE1 PRO 52 HA 0.12 0.23 0.68 -0.51 4.44 4.96 2abzE1 PRO 52 HB2 0.06 -0.03 0.01 -0.04 2.28 2.29 2abzE1 PRO 52 HB3 0.05 0.05 0.09 -0.04 2.02 2.18 2abzE1 PRO 52 HG2 0.05 0.00 0.08 -0.04 2.03 2.12 2abzE1 PRO 52 HG3 0.06 0.04 0.07 -0.04 2.03 2.15 2abzE1 PRO 52 HD2 0.09 0.07 0.22 -0.04 3.68 4.02 2abzE1 PRO 52 HD3 0.09 0.14 0.18 -0.04 3.65 4.03 2abzE1 TYR 53 H 0.16 0.60 0.08 -0.55 8.29 8.59 2abzE1 TYR 53 HA 0.05 0.11 0.44 -0.75 4.56 4.42 2abzE1 TYR 53 HB2 0.12 0.14 -0.46 -0.04 3.06 2.82 2abzE1 TYR 53 HB3 0.11 -0.08 -0.23 -0.04 2.98 2.75 2abzE1 TYR 53 HD2 0.09 0.03 -0.12 -0.04 7.15 7.11 2abzE1 TYR 53 HE2 0.03 0.23 -0.05 -0.04 6.85 7.02 2abzE1 THR 55 HA 0.02 -0.11 0.22 -0.75 4.39 3.76 2abzE1 THR 55 HB 0.02 -0.04 0.19 -0.04 4.32 4.44 2abzE1 THR 55 HG23 0.01 -0.04 0.10 -0.04 1.22 1.25 2abzE1 GLY 56 H 0.10 0.50 0.60 -0.55 8.43 9.09 2abzE1 GLY 56 HA2 0.02 0.04 0.74 -0.51 4.01 4.30 2abzE1 GLY 56 HA3 0.05 0.14 0.46 -0.51 4.01 4.15 2abzE1 GLN 57 H 0.09 0.55 0.33 -0.55 8.47 8.90 2abzE1 GLN 57 HA 0.22 0.16 0.75 -0.75 4.36 4.74 2abzE1 GLN 57 HB2 0.25 0.06 -0.02 -0.04 2.15 2.41 2abzE1 GLN 57 HB3 0.05 0.01 -0.21 -0.04 2.02 1.83 2abzE1 GLN 57 HG2 -0.20 -0.01 -0.00 -0.04 2.40 2.14 2abzE1 GLN 57 HG3 -0.17 -0.03 -0.16 -0.04 2.39 1.98 2abzE1 GLN 57 HE21 -0.92 -0.01 -0.07 -0.04 6.97 5.92 2abzE1 GLN 57 HE22 -1.03 -0.02 -0.06 -0.04 7.69 6.53 2abzE1 CYS 58 H 0.29 0.55 0.28 -0.55 8.50 9.07 2abzE1 CYS 58 HA 0.34 0.27 1.01 -0.75 4.58 5.44 2abzE1 CYS 58 HB2 -0.14 -0.03 -0.10 -0.04 2.97 2.66 2abzE1 CYS 58 HB3 0.02 0.06 -0.10 -0.04 2.97 2.92 2abzE1 ARG 59 H -0.25 0.73 0.35 -0.55 8.46 8.74 2abzE1 ARG 59 HA -0.24 0.28 0.65 -0.75 4.34 4.27 2abzE1 ARG 59 HB2 -0.53 -0.06 -0.34 -0.04 1.90 0.93 2abzE1 ARG 59 HB3 -1.04 -0.06 -0.34 -0.04 1.80 0.31 2abzE1 ARG 59 HG2 -1.06 0.05 0.08 -0.04 1.67 0.71 2abzE1 ARG 59 HG3 -0.56 -0.02 -0.09 -0.04 1.67 0.95 2abzE1 ARG 59 HD2 -0.74 0.35 -0.10 -0.04 3.22 2.68 2abzE1 ARG 59 HD3 -2.23 -0.10 -0.19 -0.04 3.22 0.66 2abzE1 THR 60 H -0.27 0.30 0.17 -0.55 8.28 7.94 2abzE1 THR 60 HA -0.49 0.38 1.06 -0.75 4.39 4.59 2abzE1 THR 60 HB -0.95 -0.04 -0.27 -0.04 4.32 3.02 2abzE1 THR 60 HG23 -0.22 -0.01 -0.11 -0.04 1.22 0.83 2abzE1 THR 61 H -0.29 0.49 0.34 -0.55 8.28 8.28 2abzE1 THR 61 HA -0.08 0.09 0.46 -0.75 4.39 4.11 2abzE1 THR 61 HB -0.10 0.13 -0.45 -0.04 4.32 3.87 2abzE1 THR 61 HG23 0.00 -0.01 -0.05 -0.04 1.22 1.12 2abzE1 CYS 62 H 0.03 0.22 0.20 -0.55 8.50 8.40 2abzE1 CYS 62 HA 0.16 0.29 1.30 -0.75 4.58 5.57 2abzE1 CYS 62 HB2 -0.04 -0.02 -0.04 -0.04 2.97 2.82 2abzE1 CYS 62 HB3 -0.07 0.05 -0.09 -0.04 2.97 2.82 2abzE1 ILE 63 H -0.34 0.65 0.39 -0.55 8.25 8.40 2abzE1 ILE 63 HA -0.28 0.18 0.70 -0.75 4.18 4.03 2abzE1 ILE 63 HB -0.53 0.16 0.05 -0.04 1.89 1.52 2abzE1 ILE 63 HG12 -1.93 -0.02 0.05 -0.04 1.49 -0.44 2abzE1 ILE 63 HG13 -0.73 -0.06 0.03 -0.04 1.21 0.40 2abzE1 ILE 63 HG23 -0.66 -0.02 -0.07 -0.04 0.93 0.14 2abzE1 ILE 63 HD13 -1.25 -0.02 -0.03 -0.04 0.88 -0.45 2abzE1 PRO 64 HA -0.23 0.19 0.78 -0.51 4.44 4.67 2abzE1 PRO 64 HB2 -0.06 0.15 0.03 -0.04 2.28 2.36 2abzE1 PRO 64 HB3 -0.08 0.02 0.16 -0.04 2.02 2.08 2abzE1 PRO 64 HG2 -0.12 0.03 -0.01 -0.04 2.03 1.88 2abzE1 PRO 64 HG3 -0.09 0.02 0.06 -0.04 2.03 1.99 2abzE1 PRO 64 HD2 -0.20 0.08 0.23 -0.04 3.68 3.74 2abzE1 PRO 64 HD3 -0.14 0.12 0.11 -0.04 3.65 3.71 2abzE1 TYR 65 H -0.09 0.27 0.13 -0.55 8.29 8.05 2abzE1 TYR 65 HA -0.07 0.01 0.52 -0.75 4.56 4.26 2abzE1 TYR 65 HB2 -0.02 0.03 0.10 -0.04 3.06 3.13 2abzE1 TYR 65 HB3 -0.02 -0.04 -0.01 -0.04 2.98 2.87 2abzE1 TYR 65 HD2 0.01 -0.00 -0.09 -0.04 7.15 7.03 2abzE1 TYR 65 HE2 0.14 0.05 -0.26 -0.04 6.85 6.74 2abzE1 VAL 66 H 0.04 0.12 0.07 -0.55 8.24 7.91 2abzE1 VAL 66 HA -0.02 0.25 0.63 -0.75 4.13 4.23 2abzE1 VAL 66 HB -0.06 -0.02 0.04 -0.04 2.12 2.03 2abzE1 VAL 66 HG13 -0.13 0.10 -0.18 -0.04 0.97 0.72 2abzE1 VAL 66 HG23 -0.12 0.00 0.05 -0.04 0.95 0.84