============================================================================= 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. HIS 6 0.900 -19.051 18.769 -40.494 -99.200 -91.000 PHE 18 1.000 -23.045 12.954 -48.568 -99.200 -91.000 TYR 22 0.840 -13.271 4.018 -46.922 -99.200 -91.000 PHE 33 1.000 -24.601 10.441 -43.688 -99.200 -91.000 HIS 40 0.900 -25.523 20.140 -49.767 -99.200 -91.000 PHE 56 1.000 -29.275 4.921 -45.744 -99.200 -91.000 TYR 64 0.840 -31.186 9.501 -41.832 -99.200 -91.000 TYR 74 0.840 -24.603 -0.186 -45.638 -99.200 -91.000 HIS 81 0.900 -26.711 19.665 -54.582 -99.200 -91.000 TYR 82 0.840 -26.004 9.369 -57.978 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pzaA1 GLU 1 HA -0.04 -0.07 0.20 -0.75 4.29 3.63 1pzaA1 GLU 1 HB2 -0.04 -0.02 0.11 -0.04 2.09 2.10 1pzaA1 GLU 1 HB3 -0.03 -0.02 0.06 -0.04 1.99 1.96 1pzaA1 GLU 1 HG2 -0.04 -0.04 -0.02 -0.04 2.34 2.20 1pzaA1 GLU 1 HG3 -0.05 0.03 -0.23 -0.04 2.34 2.05 1pzaA1 ASN 2 H -0.05 0.13 0.16 -0.55 8.53 8.22 1pzaA1 ASN 2 HA -0.08 0.35 0.93 -0.75 4.76 5.21 1pzaA1 ASN 2 HB2 -0.06 0.01 -0.04 -0.04 2.88 2.75 1pzaA1 ASN 2 HB3 -0.05 -0.04 0.06 -0.04 2.79 2.72 1pzaA1 ASN 2 HD21 -0.05 -0.03 -0.17 -0.04 7.03 6.74 1pzaA1 ASN 2 HD22 -0.04 -0.02 -0.15 -0.04 7.74 7.49 1pzaA1 ILE 3 H -0.12 0.50 0.29 -0.55 8.25 8.38 1pzaA1 ILE 3 HA -0.09 0.15 0.94 -0.75 4.18 4.42 1pzaA1 ILE 3 HB -0.16 -0.05 0.11 -0.04 1.89 1.75 1pzaA1 ILE 3 HG12 -0.10 0.04 -0.01 -0.04 1.49 1.39 1pzaA1 ILE 3 HG13 -0.08 0.05 -0.24 -0.04 1.21 0.90 1pzaA1 ILE 3 HG23 -0.12 0.01 -0.08 -0.04 0.93 0.70 1pzaA1 ILE 3 HD13 -0.11 0.03 -0.11 -0.04 0.88 0.65 1pzaA1 GLU 4 H -0.08 0.16 0.15 -0.55 8.60 8.28 1pzaA1 GLU 4 HA -0.09 0.22 0.91 -0.75 4.29 4.57 1pzaA1 GLU 4 HB2 -0.02 -0.04 0.02 -0.04 2.09 2.02 1pzaA1 GLU 4 HB3 -0.04 -0.02 0.16 -0.04 1.99 2.05 1pzaA1 GLU 4 HG2 0.11 0.00 -0.17 -0.04 2.34 2.24 1pzaA1 GLU 4 HG3 0.11 0.04 -0.01 -0.04 2.34 2.44 1pzaA1 VAL 5 H -0.08 0.68 0.39 -0.55 8.24 8.69 1pzaA1 VAL 5 HA -0.02 0.30 0.83 -0.75 4.13 4.49 1pzaA1 VAL 5 HB -0.43 -0.06 -0.02 -0.04 2.12 1.57 1pzaA1 VAL 5 HG13 0.32 0.00 -0.30 -0.04 0.97 0.95 1pzaA1 VAL 5 HG23 -0.28 0.01 -0.34 -0.04 0.95 0.30 1pzaA1 HIS 6 H 0.12 0.74 0.33 -0.55 8.41 9.05 1pzaA1 HIS 6 HA 0.06 0.25 1.02 -0.75 4.63 5.21 1pzaA1 HIS 6 HB2 0.02 -0.00 0.13 -0.04 3.26 3.37 1pzaA1 HIS 6 HB3 0.00 -0.02 -0.02 -0.04 3.20 3.12 1pzaA1 HIS 6 HD2 0.02 0.01 -0.61 -0.04 6.97 6.34 1pzaA1 HIS 6 HE1 0.00 -0.01 -0.03 -0.04 7.75 7.67 1pzaA1 MET 7 H 0.04 0.50 0.31 -0.55 8.47 8.77 1pzaA1 MET 7 HA -0.39 0.24 0.69 -0.75 4.52 4.30 1pzaA1 MET 7 HB2 -0.06 -0.09 0.07 -0.04 2.15 2.03 1pzaA1 MET 7 HB3 -0.45 -0.01 -0.07 -0.04 2.03 1.46 1pzaA1 MET 7 HG2 -0.27 0.07 -0.29 -0.04 2.63 2.09 1pzaA1 MET 7 HG3 0.21 -0.03 -0.43 -0.04 2.56 2.26 1pzaA1 MET 7 HE3 0.56 0.02 -0.31 -0.04 2.10 2.33 1pzaA1 LEU 8 H -0.31 0.84 0.23 -0.55 8.37 8.58 1pzaA1 LEU 8 HA -0.08 0.09 0.93 -0.75 4.35 4.53 1pzaA1 LEU 8 HB2 -0.06 0.00 -0.22 -0.04 1.64 1.32 1pzaA1 LEU 8 HB3 -0.02 0.01 -0.06 -0.04 1.64 1.53 1pzaA1 LEU 8 HG 0.02 -0.09 -0.62 -0.04 1.64 0.91 1pzaA1 LEU 8 HD13 0.04 0.02 -0.15 -0.04 0.93 0.81 1pzaA1 LEU 8 HD23 0.04 0.02 -0.02 -0.04 0.89 0.89 1pzaA1 ASN 9 H 0.02 0.18 0.15 -0.55 8.53 8.34 1pzaA1 ASN 9 HA 0.02 0.08 0.46 -0.75 4.76 4.56 1pzaA1 ASN 9 HB2 0.02 0.01 0.16 -0.04 2.88 3.03 1pzaA1 ASN 9 HB3 -0.00 0.03 0.05 -0.04 2.79 2.83 1pzaA1 ASN 9 HD21 0.00 0.04 0.04 -0.04 7.03 7.07 1pzaA1 ASN 9 HD22 0.01 0.01 0.05 -0.04 7.74 7.77 1pzaA1 LYS 10 H -0.01 0.16 -0.03 -0.55 8.42 7.98 1pzaA1 LYS 10 HA -0.02 0.30 0.73 -0.75 4.32 4.58 1pzaA1 LYS 10 HB2 -0.01 -0.05 -0.29 -0.04 1.87 1.48 1pzaA1 LYS 10 HB3 -0.00 -0.03 -0.02 -0.04 1.79 1.71 1pzaA1 LYS 10 HG2 -0.00 0.10 -0.13 -0.04 1.46 1.40 1pzaA1 LYS 10 HG3 -0.01 -0.00 -0.14 -0.04 1.46 1.27 1pzaA1 LYS 10 HD2 0.00 -0.03 -0.08 -0.04 1.69 1.55 1pzaA1 LYS 10 HD3 -0.00 0.02 -0.07 -0.04 1.68 1.59 1pzaA1 LYS 10 HE2 -0.00 0.01 -0.06 -0.04 2.99 2.90 1pzaA1 LYS 10 HE3 -0.00 -0.05 -0.10 -0.04 2.99 2.80 1pzaA1 GLY 11 H -0.00 0.90 0.20 -0.55 8.43 8.98 1pzaA1 GLY 11 HA2 0.01 0.16 0.62 -0.51 4.01 4.29 1pzaA1 GLY 11 HA3 0.01 -0.01 0.24 -0.51 4.01 3.73 1pzaA1 ALA 12 H 0.01 0.15 0.11 -0.55 8.40 8.13 1pzaA1 ALA 12 HA 0.01 0.10 0.37 -0.75 4.34 4.06 1pzaA1 ALA 12 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 1pzaA1 GLU 13 H 0.02 0.04 -0.18 -0.55 8.60 7.93 1pzaA1 GLU 13 HA 0.02 0.16 0.64 -0.75 4.29 4.36 1pzaA1 GLU 13 HB2 0.03 -0.01 -0.05 -0.04 2.09 2.02 1pzaA1 GLU 13 HB3 0.03 0.07 0.07 -0.04 1.99 2.11 1pzaA1 GLU 13 HG2 0.03 -0.12 -0.03 -0.04 2.34 2.18 1pzaA1 GLU 13 HG3 0.04 0.05 0.02 -0.04 2.34 2.41 1pzaA1 GLY 14 H 0.01 0.22 -0.44 -0.55 8.43 7.67 1pzaA1 GLY 14 HA2 0.00 0.03 0.21 -0.51 4.01 3.75 1pzaA1 GLY 14 HA3 0.00 0.19 0.85 -0.51 4.01 4.55 1pzaA1 ALA 15 H -0.00 0.15 0.14 -0.55 8.40 8.14 1pzaA1 ALA 15 HA -0.02 0.16 0.84 -0.75 4.34 4.57 1pzaA1 ALA 15 HB3 -0.02 -0.01 0.11 -0.04 1.41 1.45 1pzaA1 MET 16 H -0.07 0.74 0.18 -0.55 8.47 8.77 1pzaA1 MET 16 HA -0.15 0.06 0.38 -0.75 4.52 4.06 1pzaA1 MET 16 HB2 -0.02 0.24 0.04 -0.04 2.15 2.37 1pzaA1 MET 16 HB3 -0.06 -0.10 0.05 -0.04 2.03 1.88 1pzaA1 MET 16 HG2 -0.09 -0.02 -0.21 -0.04 2.63 2.27 1pzaA1 MET 16 HG3 -0.18 -0.05 -0.03 -0.04 2.56 2.25 1pzaA1 MET 16 HE3 -0.19 -0.01 0.01 -0.04 2.10 1.87 1pzaA1 VAL 17 H -0.15 0.53 0.03 -0.55 8.24 8.10 1pzaA1 VAL 17 HA 0.01 0.24 0.81 -0.75 4.13 4.44 1pzaA1 VAL 17 HB 0.05 0.10 -0.14 -0.04 2.12 2.09 1pzaA1 VAL 17 HG13 0.02 -0.01 -0.61 -0.04 0.97 0.33 1pzaA1 VAL 17 HG23 -0.02 -0.08 -0.37 -0.04 0.95 0.45 1pzaA1 PHE 18 H 0.23 0.29 0.11 -0.55 8.34 8.42 1pzaA1 PHE 18 HA 0.06 0.22 0.77 -0.75 4.62 4.92 1pzaA1 PHE 18 HB2 0.10 0.12 -0.04 -0.04 3.15 3.29 1pzaA1 PHE 18 HB3 0.14 0.12 -0.18 -0.04 3.06 3.09 1pzaA1 PHE 18 HD2 0.22 0.05 -0.37 -0.04 7.28 7.14 1pzaA1 PHE 18 HE2 0.04 0.01 -0.39 -0.04 7.38 7.00 1pzaA1 PHE 18 HZ -0.04 0.12 -0.27 -0.04 7.32 7.08 1pzaA1 GLU 19 H 0.17 0.61 0.17 -0.55 8.60 9.01 1pzaA1 GLU 19 HA 0.08 0.03 0.77 -0.75 4.29 4.41 1pzaA1 GLU 19 HB2 0.04 -0.01 0.09 -0.04 2.09 2.17 1pzaA1 GLU 19 HB3 -0.00 0.02 0.03 -0.04 1.99 2.00 1pzaA1 GLU 19 HG2 0.04 0.05 -0.00 -0.04 2.34 2.39 1pzaA1 GLU 19 HG3 0.05 -0.01 -0.49 -0.04 2.34 1.85 1pzaA1 PRO 20 HA 0.05 0.04 0.41 -0.51 4.44 4.43 1pzaA1 PRO 20 HB2 0.04 0.09 0.05 -0.04 2.28 2.42 1pzaA1 PRO 20 HB3 0.01 0.03 0.15 -0.04 2.02 2.16 1pzaA1 PRO 20 HG2 -0.04 -0.01 -0.10 -0.04 2.03 1.85 1pzaA1 PRO 20 HG3 -0.05 0.06 0.09 -0.04 2.03 2.09 1pzaA1 PRO 20 HD2 -0.05 0.11 0.49 -0.04 3.68 4.20 1pzaA1 PRO 20 HD3 -0.07 0.11 0.31 -0.04 3.65 3.96 1pzaA1 ALA 21 H 0.10 0.13 0.17 -0.55 8.40 8.25 1pzaA1 ALA 21 HA 0.13 0.16 0.76 -0.75 4.34 4.64 1pzaA1 ALA 21 HB3 0.13 0.06 0.19 -0.04 1.41 1.74 1pzaA1 TYR 22 H 0.13 0.06 -0.09 -0.55 8.29 7.83 1pzaA1 TYR 22 HA 0.02 0.25 0.89 -0.75 4.56 4.96 1pzaA1 TYR 22 HB2 0.02 0.04 -0.04 -0.04 3.06 3.04 1pzaA1 TYR 22 HB3 0.01 -0.05 0.13 -0.04 2.98 3.03 1pzaA1 TYR 22 HD2 0.01 -0.04 -0.08 -0.04 7.15 7.00 1pzaA1 TYR 22 HE2 0.02 -0.06 -0.11 -0.04 6.85 6.66 1pzaA1 ILE 23 H -0.36 0.81 0.25 -0.55 8.25 8.40 1pzaA1 ILE 23 HA -0.21 0.11 0.85 -0.75 4.18 4.18 1pzaA1 ILE 23 HB -0.17 -0.04 0.00 -0.04 1.89 1.64 1pzaA1 ILE 23 HG12 -0.15 0.02 -0.22 -0.04 1.49 1.10 1pzaA1 ILE 23 HG13 -0.09 -0.01 -0.60 -0.04 1.21 0.47 1pzaA1 ILE 23 HG23 -0.17 -0.00 -0.22 -0.04 0.93 0.50 1pzaA1 ILE 23 HD13 -0.05 0.03 -0.32 -0.04 0.88 0.51 1pzaA1 LYS 24 H -0.19 0.20 0.13 -0.55 8.42 8.01 1pzaA1 LYS 24 HA -0.20 0.24 0.88 -0.75 4.32 4.48 1pzaA1 LYS 24 HB2 -0.06 -0.01 0.02 -0.04 1.87 1.78 1pzaA1 LYS 24 HB3 -0.04 -0.03 0.13 -0.04 1.79 1.80 1pzaA1 LYS 24 HG2 0.04 -0.05 -0.02 -0.04 1.46 1.39 1pzaA1 LYS 24 HG3 -0.02 -0.01 -0.12 -0.04 1.46 1.27 1pzaA1 LYS 24 HD2 -0.04 0.29 0.21 -0.04 1.69 2.12 1pzaA1 LYS 24 HD3 0.07 -0.07 0.01 -0.04 1.68 1.65 1pzaA1 LYS 24 HE2 0.03 0.27 -0.15 -0.04 2.99 3.10 1pzaA1 LYS 24 HE3 0.04 -0.11 -0.10 -0.04 2.99 2.77 1pzaA1 ALA 25 H -0.09 0.74 0.34 -0.55 8.40 8.86 1pzaA1 ALA 25 HA -0.07 0.13 0.66 -0.75 4.34 4.31 1pzaA1 ALA 25 HB3 -0.11 0.01 -0.20 -0.04 1.41 1.06 1pzaA1 ASN 26 H -0.05 0.27 0.17 -0.55 8.53 8.37 1pzaA1 ASN 26 HA -0.01 0.05 0.79 -0.75 4.76 4.84 1pzaA1 ASN 26 HB2 -0.02 -0.01 0.01 -0.04 2.88 2.82 1pzaA1 ASN 26 HB3 -0.01 0.14 0.00 -0.04 2.79 2.88 1pzaA1 ASN 26 HD21 -0.00 -0.04 -0.05 -0.04 7.03 6.89 1pzaA1 ASN 26 HD22 -0.01 -0.00 -0.17 -0.04 7.74 7.52 1pzaA1 PRO 27 HA -0.01 0.17 0.41 -0.51 4.44 4.51 1pzaA1 PRO 27 HB2 0.00 -0.05 0.11 -0.04 2.28 2.30 1pzaA1 PRO 27 HB3 0.01 0.22 0.18 -0.04 2.02 2.39 1pzaA1 PRO 27 HG2 0.01 -0.02 0.09 -0.04 2.03 2.07 1pzaA1 PRO 27 HG3 0.03 0.11 0.00 -0.04 2.03 2.13 1pzaA1 PRO 27 HD2 0.00 0.09 0.20 -0.04 3.68 3.92 1pzaA1 PRO 27 HD3 0.01 0.05 0.18 -0.04 3.65 3.84 1pzaA1 GLY 28 H -0.03 0.75 0.44 -0.55 8.43 9.05 1pzaA1 GLY 28 HA2 -0.03 -0.09 0.36 -0.51 4.01 3.75 1pzaA1 GLY 28 HA3 -0.02 0.10 0.73 -0.51 4.01 4.30 1pzaA1 ASP 29 H -0.05 0.47 0.01 -0.55 8.40 8.27 1pzaA1 ASP 29 HA -0.06 0.25 0.61 -0.75 4.63 4.68 1pzaA1 ASP 29 HB2 -0.08 -0.07 0.13 -0.04 2.71 2.66 1pzaA1 ASP 29 HB3 -0.08 0.08 0.07 -0.04 2.70 2.73 1pzaA1 THR 30 H -0.08 0.62 0.43 -0.55 8.28 8.70 1pzaA1 THR 30 HA -0.12 0.30 1.12 -0.75 4.39 4.94 1pzaA1 THR 30 HB -0.11 -0.05 -0.08 -0.04 4.32 4.04 1pzaA1 THR 30 HG23 -0.08 0.01 -0.16 -0.04 1.22 0.94 1pzaA1 VAL 31 H -0.15 0.67 0.29 -0.55 8.24 8.50 1pzaA1 VAL 31 HA -0.23 0.22 0.86 -0.75 4.13 4.23 1pzaA1 VAL 31 HB -0.18 -0.07 0.05 -0.04 2.12 1.89 1pzaA1 VAL 31 HG13 -0.66 0.01 -0.19 -0.04 0.97 0.09 1pzaA1 VAL 31 HG23 -0.18 0.01 -0.24 -0.04 0.95 0.50 1pzaA1 THR 32 H -0.21 0.65 0.23 -0.55 8.28 8.40 1pzaA1 THR 32 HA -0.06 0.21 1.00 -0.75 4.39 4.79 1pzaA1 THR 32 HB -0.06 -0.04 0.06 -0.04 4.32 4.24 1pzaA1 THR 32 HG23 0.01 -0.01 -0.23 -0.04 1.22 0.95 1pzaA1 PHE 33 H 0.25 0.76 0.33 -0.55 8.34 9.13 1pzaA1 PHE 33 HA 0.15 0.22 0.77 -0.75 4.62 5.02 1pzaA1 PHE 33 HB2 0.23 -0.05 0.16 -0.04 3.15 3.45 1pzaA1 PHE 33 HB3 0.24 -0.00 -0.13 -0.04 3.06 3.13 1pzaA1 PHE 33 HD2 0.31 0.06 -0.18 -0.04 7.28 7.43 1pzaA1 PHE 33 HE2 -0.13 0.01 -0.20 -0.04 7.38 7.02 1pzaA1 PHE 33 HZ -0.08 0.01 -0.22 -0.04 7.32 6.99 1pzaA1 ILE 34 H 0.20 0.79 0.35 -0.55 8.25 9.04 1pzaA1 ILE 34 HA 0.09 0.18 0.85 -0.75 4.18 4.55 1pzaA1 ILE 34 HB -0.02 0.01 0.16 -0.04 1.89 2.00 1pzaA1 ILE 34 HG12 0.03 0.01 -0.14 -0.04 1.49 1.35 1pzaA1 ILE 34 HG13 0.07 -0.05 -0.42 -0.04 1.21 0.78 1pzaA1 ILE 34 HG23 -0.12 -0.01 -0.22 -0.04 0.93 0.54 1pzaA1 ILE 34 HD13 0.07 -0.01 -0.08 -0.04 0.88 0.83 1pzaA1 PRO 35 HA 0.06 0.00 0.60 -0.51 4.44 4.59 1pzaA1 PRO 35 HB2 0.09 0.04 0.13 -0.04 2.28 2.51 1pzaA1 PRO 35 HB3 0.11 -0.01 -0.02 -0.04 2.02 2.06 1pzaA1 PRO 35 HG2 0.05 0.08 0.01 -0.04 2.03 2.12 1pzaA1 PRO 35 HG3 0.07 -0.03 -0.65 -0.04 2.03 1.38 1pzaA1 PRO 35 HD2 0.06 0.04 0.00 -0.04 3.68 3.75 1pzaA1 PRO 35 HD3 0.13 0.35 -0.10 -0.04 3.65 3.98 1pzaA1 VAL 36 H -0.03 0.27 0.40 -0.55 8.24 8.32 1pzaA1 VAL 36 HA -0.07 0.03 0.44 -0.75 4.13 3.78 1pzaA1 VAL 36 HB -0.07 0.09 0.19 -0.04 2.12 2.30 1pzaA1 VAL 36 HG13 -0.02 -0.02 -0.06 -0.04 0.97 0.82 1pzaA1 VAL 36 HG23 -0.41 0.01 0.02 -0.04 0.95 0.53 1pzaA1 ASP 37 H 0.07 0.32 0.07 -0.55 8.40 8.32 1pzaA1 ASP 37 HA 0.04 0.14 0.76 -0.75 4.63 4.81 1pzaA1 ASP 37 HB2 0.22 -0.04 0.01 -0.04 2.71 2.86 1pzaA1 ASP 37 HB3 0.09 0.07 0.07 -0.04 2.70 2.90 1pzaA1 LYS 38 H 0.00 0.10 0.12 -0.55 8.42 8.09 1pzaA1 LYS 38 HA 0.00 0.18 0.62 -0.75 4.32 4.38 1pzaA1 LYS 38 HB2 -0.03 0.00 -0.00 -0.04 1.87 1.80 1pzaA1 LYS 38 HB3 -0.02 -0.04 0.10 -0.04 1.79 1.78 1pzaA1 LYS 38 HG2 -0.00 0.02 0.02 -0.04 1.46 1.46 1pzaA1 LYS 38 HG3 0.00 0.12 -0.06 -0.04 1.46 1.49 1pzaA1 LYS 38 HD2 -0.01 -0.11 0.16 -0.04 1.69 1.69 1pzaA1 LYS 38 HD3 -0.01 0.01 0.04 -0.04 1.68 1.69 1pzaA1 LYS 38 HE2 0.00 0.04 0.02 -0.04 2.99 3.01 1pzaA1 LYS 38 HE3 0.01 0.07 -0.01 -0.04 2.99 3.01 1pzaA1 GLY 39 H -0.07 0.14 0.16 -0.55 8.43 8.12 1pzaA1 GLY 39 HA2 -0.09 0.02 0.29 -0.51 4.01 3.72 1pzaA1 GLY 39 HA3 -0.19 0.19 0.69 -0.51 4.01 4.20 1pzaA1 HIS 40 H -0.04 0.12 0.02 -0.55 8.41 7.96 1pzaA1 HIS 40 HA 0.05 0.14 0.85 -0.75 4.63 4.92 1pzaA1 HIS 40 HB2 -0.02 0.04 -0.07 -0.04 3.26 3.17 1pzaA1 HIS 40 HB3 -0.09 0.08 -0.06 -0.04 3.20 3.09 1pzaA1 HIS 40 HD2 -0.03 0.31 -0.37 -0.04 6.97 6.83 1pzaA1 HIS 40 HE1 -0.33 0.01 -0.22 -0.04 7.75 7.17 1pzaA1 ASN 41 H 0.11 0.21 0.18 -0.55 8.53 8.47 1pzaA1 ASN 41 HA 0.05 0.23 0.47 -0.75 4.76 4.75 1pzaA1 ASN 41 HB2 -0.03 0.09 -0.26 -0.04 2.88 2.64 1pzaA1 ASN 41 HB3 0.00 -0.07 -0.37 -0.04 2.79 2.31 1pzaA1 ASN 41 HD21 -0.05 -0.06 -0.08 -0.04 7.03 6.80 1pzaA1 ASN 41 HD22 -0.06 0.53 0.01 -0.04 7.74 8.17 1pzaA1 VAL 42 H -0.08 0.22 0.12 -0.55 8.24 7.95 1pzaA1 VAL 42 HA 0.06 0.38 0.77 -0.75 4.13 4.59 1pzaA1 VAL 42 HB -0.28 0.04 -0.25 -0.04 2.12 1.60 1pzaA1 VAL 42 HG13 -0.38 -0.01 -0.11 -0.04 0.97 0.43 1pzaA1 VAL 42 HG23 -0.68 0.02 -0.17 -0.04 0.95 0.07 1pzaA1 GLU 43 H -0.09 0.57 0.27 -0.55 8.60 8.80 1pzaA1 GLU 43 HA -0.21 0.18 0.83 -0.75 4.29 4.35 1pzaA1 GLU 43 HB2 -0.11 -0.10 -0.18 -0.04 2.09 1.65 1pzaA1 GLU 43 HB3 -0.15 -0.04 -0.07 -0.04 1.99 1.68 1pzaA1 GLU 43 HG2 -0.23 0.27 -0.00 -0.04 2.34 2.34 1pzaA1 GLU 43 HG3 -0.16 -0.00 0.21 -0.04 2.34 2.34 1pzaA1 SER 44 H -0.76 0.50 0.29 -0.55 8.46 7.95 1pzaA1 SER 44 HA -0.42 0.11 0.56 -0.75 4.49 3.98 1pzaA1 SER 44 HB2 -0.39 0.11 0.00 -0.04 3.95 3.64 1pzaA1 SER 44 HB3 -1.63 0.02 0.10 -0.04 3.93 2.37 1pzaA1 ILE 45 H -0.18 0.54 0.30 -0.55 8.25 8.37 1pzaA1 ILE 45 HA -0.22 0.06 0.69 -0.75 4.18 3.95 1pzaA1 ILE 45 HB -0.10 0.07 0.10 -0.04 1.89 1.92 1pzaA1 ILE 45 HG12 -0.46 -0.05 -0.09 -0.04 1.49 0.85 1pzaA1 ILE 45 HG13 -0.22 -0.03 -0.12 -0.04 1.21 0.80 1pzaA1 ILE 45 HG23 -0.10 0.04 -0.09 -0.04 0.93 0.73 1pzaA1 ILE 45 HD13 -0.07 0.00 -0.23 -0.04 0.88 0.54 1pzaA1 LYS 46 H -0.13 0.14 0.13 -0.55 8.42 8.02 1pzaA1 LYS 46 HA -0.09 -0.02 0.39 -0.75 4.32 3.85 1pzaA1 LYS 46 HB2 -0.08 0.01 0.16 -0.04 1.87 1.92 1pzaA1 LYS 46 HB3 -0.05 0.05 0.04 -0.04 1.79 1.78 1pzaA1 LYS 46 HG2 -0.05 0.00 0.02 -0.04 1.46 1.39 1pzaA1 LYS 46 HG3 -0.06 -0.00 0.05 -0.04 1.46 1.40 1pzaA1 LYS 46 HD2 -0.04 -0.00 0.01 -0.04 1.69 1.62 1pzaA1 LYS 46 HD3 -0.05 0.00 0.02 -0.04 1.68 1.61 1pzaA1 LYS 46 HE2 -0.03 -0.00 -0.01 -0.04 2.99 2.91 1pzaA1 LYS 46 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.91 1pzaA1 ASP 47 H -0.06 0.12 0.20 -0.55 8.40 8.11 1pzaA1 ASP 47 HA -0.05 0.02 0.35 -0.75 4.63 4.20 1pzaA1 ASP 47 HB2 -0.03 0.21 -0.17 -0.04 2.71 2.69 1pzaA1 ASP 47 HB3 -0.03 0.01 0.18 -0.04 2.70 2.82 1pzaA1 MET 48 H -0.07 0.45 -0.41 -0.55 8.47 7.89 1pzaA1 MET 48 HA -0.04 0.18 0.77 -0.75 4.52 4.68 1pzaA1 MET 48 HB2 -0.04 0.03 0.07 -0.04 2.15 2.17 1pzaA1 MET 48 HB3 -0.00 -0.09 0.17 -0.04 2.03 2.07 1pzaA1 MET 48 HG2 -0.01 0.07 -0.22 -0.04 2.63 2.43 1pzaA1 MET 48 HG3 -0.02 0.15 -0.33 -0.04 2.56 2.31 1pzaA1 MET 48 HE3 0.05 0.01 -0.10 -0.04 2.10 2.01 1pzaA1 ILE 49 H -0.10 0.16 -0.08 -0.55 8.25 7.68 1pzaA1 ILE 49 HA -0.33 0.23 0.80 -0.75 4.18 4.13 1pzaA1 ILE 49 HB -0.31 0.04 0.05 -0.04 1.89 1.63 1pzaA1 ILE 49 HG12 -0.10 -0.13 -0.06 -0.04 1.49 1.15 1pzaA1 ILE 49 HG13 -0.10 0.14 -0.21 -0.04 1.21 1.00 1pzaA1 ILE 49 HG23 -0.00 -0.02 -0.13 -0.04 0.93 0.74 1pzaA1 ILE 49 HD13 -0.01 -0.03 -0.30 -0.04 0.88 0.50 1pzaA1 PRO 50 HA -0.14 -0.02 0.41 -0.51 4.44 4.17 1pzaA1 PRO 50 HB2 -0.16 -0.03 -0.18 -0.04 2.28 1.87 1pzaA1 PRO 50 HB3 -0.11 0.10 0.11 -0.04 2.02 2.07 1pzaA1 PRO 50 HG2 -0.50 0.18 -0.36 -0.04 2.03 1.31 1pzaA1 PRO 50 HG3 -0.32 -0.14 -0.17 -0.04 2.03 1.36 1pzaA1 PRO 50 HD2 -1.22 0.01 0.02 -0.04 3.68 2.45 1pzaA1 PRO 50 HD3 -1.22 0.30 0.02 -0.04 3.65 2.71 1pzaA1 GLU 51 H -0.06 0.10 0.16 -0.55 8.60 8.25 1pzaA1 GLU 51 HA -0.04 0.03 0.55 -0.75 4.29 4.08 1pzaA1 GLU 51 HB2 -0.03 -0.01 0.20 -0.04 2.09 2.20 1pzaA1 GLU 51 HB3 -0.02 0.02 0.08 -0.04 1.99 2.03 1pzaA1 GLU 51 HG2 -0.04 0.05 0.04 -0.04 2.34 2.36 1pzaA1 GLU 51 HG3 -0.02 -0.00 0.06 -0.04 2.34 2.34 1pzaA1 GLY 52 H -0.02 0.16 0.20 -0.55 8.43 8.23 1pzaA1 GLY 52 HA2 0.00 -0.02 0.31 -0.51 4.01 3.79 1pzaA1 GLY 52 HA3 0.00 0.12 0.55 -0.51 4.01 4.17 1pzaA1 ALA 53 H -0.02 0.44 -0.26 -0.55 8.40 8.01 1pzaA1 ALA 53 HA 0.09 0.01 0.49 -0.75 4.34 4.17 1pzaA1 ALA 53 HB3 0.07 0.02 -0.06 -0.04 1.41 1.40 1pzaA1 GLU 54 H 0.15 0.09 0.15 -0.55 8.60 8.45 1pzaA1 GLU 54 HA 0.08 0.05 0.48 -0.75 4.29 4.15 1pzaA1 GLU 54 HB2 0.14 0.14 -0.00 -0.04 2.09 2.33 1pzaA1 GLU 54 HB3 0.09 0.00 0.10 -0.04 1.99 2.15 1pzaA1 GLU 54 HG2 0.10 0.01 0.07 -0.04 2.34 2.48 1pzaA1 GLU 54 HG3 0.19 -0.11 0.18 -0.04 2.34 2.56 1pzaA1 LYS 55 H 0.06 0.09 0.17 -0.55 8.42 8.18 1pzaA1 LYS 55 HA -0.08 0.07 0.45 -0.75 4.32 4.01 1pzaA1 LYS 55 HB2 -0.01 -0.02 0.11 -0.04 1.87 1.91 1pzaA1 LYS 55 HB3 -0.07 0.03 -0.04 -0.04 1.79 1.66 1pzaA1 LYS 55 HG2 -0.14 0.02 -0.04 -0.04 1.46 1.26 1pzaA1 LYS 55 HG3 -0.06 0.02 -0.01 -0.04 1.46 1.37 1pzaA1 LYS 55 HD2 -0.05 -0.00 -0.00 -0.04 1.69 1.60 1pzaA1 LYS 55 HD3 -0.09 0.03 -0.03 -0.04 1.68 1.56 1pzaA1 LYS 55 HE2 -0.09 -0.01 -0.05 -0.04 2.99 2.80 1pzaA1 LYS 55 HE3 -0.06 -0.03 -0.01 -0.04 2.99 2.85 1pzaA1 PHE 56 H -0.48 0.15 0.23 -0.55 8.34 7.70 1pzaA1 PHE 56 HA 0.00 0.16 0.66 -0.75 4.62 4.69 1pzaA1 PHE 56 HB2 0.07 -0.02 -0.01 -0.04 3.15 3.14 1pzaA1 PHE 56 HB3 0.10 0.14 -0.19 -0.04 3.06 3.06 1pzaA1 PHE 56 HD2 -0.02 0.16 -0.28 -0.04 7.28 7.10 1pzaA1 PHE 56 HE2 0.05 0.01 -0.19 -0.04 7.38 7.22 1pzaA1 PHE 56 HZ 0.06 0.03 -0.18 -0.04 7.32 7.20 1pzaA1 LYS 57 H 0.04 0.27 0.09 -0.55 8.42 8.26 1pzaA1 LYS 57 HA -0.13 0.19 0.84 -0.75 4.32 4.47 1pzaA1 LYS 57 HB2 -0.09 0.02 -0.18 -0.04 1.87 1.57 1pzaA1 LYS 57 HB3 -0.06 -0.02 0.07 -0.04 1.79 1.74 1pzaA1 LYS 57 HG2 -0.08 0.18 -0.07 -0.04 1.46 1.45 1pzaA1 LYS 57 HG3 -0.10 -0.03 0.08 -0.04 1.46 1.36 1pzaA1 LYS 57 HD2 -0.07 -0.01 -0.03 -0.04 1.69 1.55 1pzaA1 LYS 57 HD3 -0.05 -0.02 -0.05 -0.04 1.68 1.53 1pzaA1 LYS 57 HE2 -0.05 0.03 -0.03 -0.04 2.99 2.90 1pzaA1 LYS 57 HE3 -0.06 -0.02 -0.02 -0.04 2.99 2.84 1pzaA1 SER 58 H -0.27 0.57 0.32 -0.55 8.46 8.53 1pzaA1 SER 58 HA -0.28 0.13 0.71 -0.75 4.49 4.30 1pzaA1 SER 58 HB2 -0.14 0.04 0.09 -0.04 3.95 3.90 1pzaA1 SER 58 HB3 -1.13 -0.01 0.06 -0.04 3.93 2.81 1pzaA1 LYS 59 H -0.00 0.14 0.15 -0.55 8.42 8.15 1pzaA1 LYS 59 HA -0.02 0.12 0.64 -0.75 4.32 4.31 1pzaA1 LYS 59 HB2 0.03 0.05 -0.05 -0.04 1.87 1.85 1pzaA1 LYS 59 HB3 0.01 0.02 0.09 -0.04 1.79 1.87 1pzaA1 LYS 59 HG2 0.02 0.03 0.02 -0.04 1.46 1.49 1pzaA1 LYS 59 HG3 0.05 -0.04 0.10 -0.04 1.46 1.53 1pzaA1 LYS 59 HD2 0.04 0.01 0.01 -0.04 1.69 1.71 1pzaA1 LYS 59 HD3 0.02 0.01 0.01 -0.04 1.68 1.69 1pzaA1 LYS 59 HE2 0.03 0.00 0.02 -0.04 2.99 3.00 1pzaA1 LYS 59 HE3 0.05 0.00 0.03 -0.04 2.99 3.04 1pzaA1 ILE 60 H -0.01 0.11 0.13 -0.55 8.25 7.93 1pzaA1 ILE 60 HA 0.01 0.15 0.25 -0.75 4.18 3.84 1pzaA1 ILE 60 HB -0.01 0.00 0.09 -0.04 1.89 1.93 1pzaA1 ILE 60 HG12 -0.02 -0.03 -0.21 -0.04 1.49 1.18 1pzaA1 ILE 60 HG13 -0.02 -0.01 0.01 -0.04 1.21 1.15 1pzaA1 ILE 60 HG23 -0.02 -0.01 -0.17 -0.04 0.93 0.68 1pzaA1 ILE 60 HD13 -0.04 0.01 -0.03 -0.04 0.88 0.78 1pzaA1 ASN 61 H 0.04 0.63 0.37 -0.55 8.53 9.03 1pzaA1 ASN 61 HA 0.04 0.03 0.43 -0.75 4.76 4.50 1pzaA1 ASN 61 HB2 0.01 0.21 0.08 -0.04 2.88 3.14 1pzaA1 ASN 61 HB3 0.02 0.03 0.20 -0.04 2.79 2.99 1pzaA1 ASN 61 HD21 -0.02 -0.05 -0.03 -0.04 7.03 6.89 1pzaA1 ASN 61 HD22 -0.00 0.13 -0.11 -0.04 7.74 7.71 1pzaA1 GLU 62 H 0.05 0.41 -0.28 -0.55 8.60 8.23 1pzaA1 GLU 62 HA 0.06 0.11 0.72 -0.75 4.29 4.43 1pzaA1 GLU 62 HB2 0.08 0.02 0.09 -0.04 2.09 2.25 1pzaA1 GLU 62 HB3 0.06 -0.03 -0.01 -0.04 1.99 1.97 1pzaA1 GLU 62 HG2 0.07 0.14 0.13 -0.04 2.34 2.64 1pzaA1 GLU 62 HG3 0.17 0.02 -0.49 -0.04 2.34 2.00 1pzaA1 ASN 63 H 0.08 0.09 0.21 -0.55 8.53 8.36 1pzaA1 ASN 63 HA 0.13 0.27 0.71 -0.75 4.76 5.12 1pzaA1 ASN 63 HB2 0.06 -0.06 0.18 -0.04 2.88 3.02 1pzaA1 ASN 63 HB3 0.06 -0.02 -0.08 -0.04 2.79 2.71 1pzaA1 ASN 63 HD21 0.02 -0.01 -0.05 -0.04 7.03 6.94 1pzaA1 ASN 63 HD22 0.03 -0.02 -0.07 -0.04 7.74 7.63 1pzaA1 TYR 64 H 0.30 0.55 0.33 -0.55 8.29 8.91 1pzaA1 TYR 64 HA 0.07 0.11 0.81 -0.75 4.56 4.78 1pzaA1 TYR 64 HB2 0.09 0.03 -0.13 -0.04 3.06 3.01 1pzaA1 TYR 64 HB3 0.18 -0.02 0.08 -0.04 2.98 3.18 1pzaA1 TYR 64 HD2 0.06 0.00 -0.10 -0.04 7.15 7.08 1pzaA1 TYR 64 HE2 -0.14 0.00 -0.11 -0.04 6.85 6.57 1pzaA1 VAL 65 H -0.50 0.21 0.10 -0.55 8.24 7.51 1pzaA1 VAL 65 HA -0.14 0.25 1.03 -0.75 4.13 4.51 1pzaA1 VAL 65 HB -0.19 -0.02 0.11 -0.04 2.12 1.97 1pzaA1 VAL 65 HG13 -0.13 0.00 -0.23 -0.04 0.97 0.57 1pzaA1 VAL 65 HG23 -0.07 -0.00 -0.13 -0.04 0.95 0.70 1pzaA1 LEU 66 H -0.14 0.81 0.28 -0.55 8.37 8.78 1pzaA1 LEU 66 HA -0.33 0.09 0.76 -0.75 4.35 4.12 1pzaA1 LEU 66 HB2 -0.05 -0.05 -0.07 -0.04 1.64 1.43 1pzaA1 LEU 66 HB3 -0.02 0.05 0.12 -0.04 1.64 1.75 1pzaA1 LEU 66 HG -0.28 0.02 -0.57 -0.04 1.64 0.78 1pzaA1 LEU 66 HD13 -0.84 -0.02 -0.08 -0.04 0.93 -0.05 1pzaA1 LEU 66 HD23 -0.29 -0.01 -0.18 -0.04 0.89 0.36 1pzaA1 THR 67 H -0.16 0.16 0.13 -0.55 8.28 7.86 1pzaA1 THR 67 HA -0.11 0.29 0.82 -0.75 4.39 4.63 1pzaA1 THR 67 HB -0.06 -0.07 0.03 -0.04 4.32 4.18 1pzaA1 THR 67 HG23 -0.05 0.03 -0.17 -0.04 1.22 0.99 1pzaA1 VAL 68 H -0.11 0.73 0.15 -0.55 8.24 8.46 1pzaA1 VAL 68 HA -0.11 0.07 0.76 -0.75 4.13 4.10 1pzaA1 VAL 68 HB -0.19 0.04 -0.22 -0.04 2.12 1.70 1pzaA1 VAL 68 HG13 -0.39 -0.01 -0.26 -0.04 0.97 0.27 1pzaA1 VAL 68 HG23 -0.13 0.05 -0.13 -0.04 0.95 0.70 1pzaA1 THR 69 H 0.06 0.09 0.08 -0.55 8.28 7.96 1pzaA1 THR 69 HA 0.01 0.10 0.96 -0.75 4.39 4.71 1pzaA1 THR 69 HB 0.06 -0.06 0.11 -0.04 4.32 4.39 1pzaA1 THR 69 HG23 0.03 0.01 -0.10 -0.04 1.22 1.11 1pzaA1 GLN 70 H 0.14 -0.00 0.08 -0.55 8.47 8.15 1pzaA1 GLN 70 HA 0.07 0.12 0.45 -0.75 4.36 4.24 1pzaA1 GLN 70 HB2 0.13 -0.06 -0.02 -0.04 2.15 2.16 1pzaA1 GLN 70 HB3 0.04 0.16 -0.06 -0.04 2.02 2.12 1pzaA1 GLN 70 HG2 0.09 -0.16 0.02 -0.04 2.40 2.32 1pzaA1 GLN 70 HG3 0.06 0.02 -0.46 -0.04 2.39 1.97 1pzaA1 GLN 70 HE21 0.03 0.00 -0.06 -0.04 6.97 6.90 1pzaA1 GLN 70 HE22 0.04 -0.06 -0.05 -0.04 7.69 7.58 1pzaA1 PRO 71 HA 0.10 0.08 0.38 -0.51 4.44 4.48 1pzaA1 PRO 71 HB2 0.04 -0.04 0.00 -0.04 2.28 2.24 1pzaA1 PRO 71 HB3 0.04 0.03 0.06 -0.04 2.02 2.11 1pzaA1 PRO 71 HG2 0.03 -0.00 0.09 -0.04 2.03 2.10 1pzaA1 PRO 71 HG3 0.03 0.06 0.10 -0.04 2.03 2.18 1pzaA1 PRO 71 HD2 0.04 0.06 0.20 -0.04 3.68 3.93 1pzaA1 PRO 71 HD3 0.04 0.17 0.27 -0.04 3.65 4.09 1pzaA1 GLY 72 H 0.10 0.71 0.34 -0.55 8.43 9.04 1pzaA1 GLY 72 HA2 0.04 -0.20 0.37 -0.51 4.01 3.71 1pzaA1 GLY 72 HA3 -0.01 0.15 0.83 -0.51 4.01 4.47 1pzaA1 ALA 73 H 0.00 -0.02 0.11 -0.55 8.40 7.94 1pzaA1 ALA 73 HA 0.18 0.37 0.91 -0.75 4.34 5.04 1pzaA1 ALA 73 HB3 0.07 -0.01 -0.05 -0.04 1.41 1.38 1pzaA1 TYR 74 H 0.27 0.61 0.34 -0.55 8.29 8.96 1pzaA1 TYR 74 HA 0.03 0.33 1.07 -0.75 4.56 5.23 1pzaA1 TYR 74 HB2 0.07 -0.09 0.11 -0.04 3.06 3.11 1pzaA1 TYR 74 HB3 0.11 -0.02 -0.08 -0.04 2.98 2.96 1pzaA1 TYR 74 HD2 0.15 0.02 -0.22 -0.04 7.15 7.06 1pzaA1 TYR 74 HE2 0.10 0.07 -0.16 -0.04 6.85 6.82 1pzaA1 LEU 75 H 0.05 0.66 0.28 -0.55 8.37 8.81 1pzaA1 LEU 75 HA 0.06 0.26 1.01 -0.75 4.35 4.93 1pzaA1 LEU 75 HB2 0.05 -0.02 0.06 -0.04 1.64 1.69 1pzaA1 LEU 75 HB3 0.02 -0.06 0.16 -0.04 1.64 1.72 1pzaA1 LEU 75 HG 0.07 0.07 -0.03 -0.04 1.64 1.70 1pzaA1 LEU 75 HD13 0.08 0.03 -0.04 -0.04 0.93 0.95 1pzaA1 LEU 75 HD23 0.10 -0.01 -0.09 -0.04 0.89 0.85 1pzaA1 VAL 76 H -0.01 0.62 0.31 -0.55 8.24 8.61 1pzaA1 VAL 76 HA -0.11 0.12 0.89 -0.75 4.13 4.28 1pzaA1 VAL 76 HB -0.13 -0.04 -0.04 -0.04 2.12 1.86 1pzaA1 VAL 76 HG13 0.20 -0.01 -0.27 -0.04 0.97 0.85 1pzaA1 VAL 76 HG23 -0.30 0.02 -0.17 -0.04 0.95 0.46 1pzaA1 LYS 77 H -0.12 0.65 0.32 -0.55 8.42 8.72 1pzaA1 LYS 77 HA 0.19 0.30 0.96 -0.75 4.32 5.02 1pzaA1 LYS 77 HB2 0.10 0.05 0.07 -0.04 1.87 2.04 1pzaA1 LYS 77 HB3 -0.21 0.01 -0.14 -0.04 1.79 1.41 1pzaA1 LYS 77 HG2 -0.26 0.11 -0.12 -0.04 1.46 1.15 1pzaA1 LYS 77 HG3 -0.13 -0.14 -0.49 -0.04 1.46 0.66 1pzaA1 LYS 77 HD2 -0.40 0.03 -0.12 -0.04 1.69 1.16 1pzaA1 LYS 77 HD3 -1.17 0.00 -0.10 -0.04 1.68 0.37 1pzaA1 LYS 77 HE2 -0.30 0.05 -0.16 -0.04 2.99 2.55 1pzaA1 LYS 77 HE3 -0.19 -0.08 -0.16 -0.04 2.99 2.51 1pzaA1 CYS 78 H 0.33 0.56 0.16 -0.55 8.50 9.00 1pzaA1 CYS 78 HA 0.17 0.23 0.58 -0.75 4.58 4.81 1pzaA1 CYS 78 HB2 0.03 0.13 0.00 -0.04 2.97 3.10 1pzaA1 CYS 78 HB3 0.22 0.03 0.03 -0.04 2.97 3.20 1pzaA1 THR 79 H 0.02 0.11 -0.09 -0.55 8.28 7.77 1pzaA1 THR 79 HA -0.02 0.09 0.34 -0.75 4.39 4.05 1pzaA1 THR 79 HB -0.04 0.01 0.07 -0.04 4.32 4.31 1pzaA1 THR 79 HG23 -0.04 0.01 -0.07 -0.04 1.22 1.07 1pzaA1 PRO 80 HA -0.14 0.09 0.38 -0.51 4.44 4.26 1pzaA1 PRO 80 HB2 -0.98 0.08 -0.05 -0.04 2.28 1.29 1pzaA1 PRO 80 HB3 -0.28 0.03 0.08 -0.04 2.02 1.81 1pzaA1 PRO 80 HG2 -0.12 0.12 0.13 -0.04 2.03 2.12 1pzaA1 PRO 80 HG3 -0.12 0.06 0.04 -0.04 2.03 1.97 1pzaA1 PRO 80 HD2 -0.01 -0.11 0.05 -0.04 3.68 3.58 1pzaA1 PRO 80 HD3 -0.06 0.14 0.09 -0.04 3.65 3.78 1pzaA1 HIS 81 H -0.03 0.06 -0.32 -0.55 8.41 7.58 1pzaA1 HIS 81 HA 0.06 0.24 0.96 -0.75 4.63 5.13 1pzaA1 HIS 81 HB2 0.10 0.02 0.02 -0.04 3.26 3.36 1pzaA1 HIS 81 HB3 0.07 0.03 0.13 -0.04 3.20 3.38 1pzaA1 HIS 81 HD2 0.03 0.02 -0.08 -0.04 6.97 6.90 1pzaA1 HIS 81 HE1 -0.21 0.12 -0.07 -0.04 7.75 7.55 1pzaA1 TYR 82 H 0.20 0.45 -0.27 -0.55 8.29 8.12 1pzaA1 TYR 82 HA 0.09 0.11 0.38 -0.75 4.56 4.38 1pzaA1 TYR 82 HB2 0.04 0.19 0.13 -0.04 3.06 3.38 1pzaA1 TYR 82 HB3 0.02 -0.02 0.14 -0.04 2.98 3.08 1pzaA1 TYR 82 HD2 0.04 0.03 -0.02 -0.04 7.15 7.15 1pzaA1 TYR 82 HE2 0.02 0.03 -0.06 -0.04 6.85 6.79 1pzaA1 ALA 83 H 0.08 0.21 -0.13 -0.55 8.40 8.01 1pzaA1 ALA 83 HA -0.21 0.02 0.41 -0.75 4.34 3.81 1pzaA1 ALA 83 HB3 -0.01 0.02 0.08 -0.04 1.41 1.47 1pzaA1 MET 84 H 0.06 0.33 -0.51 -0.55 8.47 7.81 1pzaA1 MET 84 HA 0.01 0.08 0.66 -0.75 4.52 4.52 1pzaA1 MET 84 HB2 0.10 0.08 0.07 -0.04 2.15 2.36 1pzaA1 MET 84 HB3 0.04 0.01 0.12 -0.04 2.03 2.16 1pzaA1 MET 84 HG2 0.05 0.01 -0.09 -0.04 2.63 2.55 1pzaA1 MET 84 HG3 0.11 -0.08 -0.05 -0.04 2.56 2.49 1pzaA1 MET 84 HE3 0.10 0.00 -0.02 -0.04 2.10 2.14 1pzaA1 GLY 85 H -0.03 0.49 -0.23 -0.55 8.43 8.12 1pzaA1 GLY 85 HA2 -0.02 -0.08 0.17 -0.51 4.01 3.58 1pzaA1 GLY 85 HA3 0.02 0.13 0.54 -0.51 4.01 4.18 1pzaA1 MET 86 H 0.14 0.24 -0.04 -0.55 8.47 8.26 1pzaA1 MET 86 HA 0.17 0.22 0.54 -0.75 4.52 4.70 1pzaA1 MET 86 HB2 0.12 0.10 -0.05 -0.04 2.15 2.28 1pzaA1 MET 86 HB3 0.22 -0.23 -0.05 -0.04 2.03 1.93 1pzaA1 MET 86 HG2 -0.08 -0.08 -0.33 -0.04 2.63 2.09 1pzaA1 MET 86 HG3 -0.06 0.06 -0.41 -0.04 2.56 2.10 1pzaA1 MET 86 HE3 -0.92 -0.00 -0.28 -0.04 2.10 0.86 1pzaA1 ILE 87 H 0.27 0.41 0.32 -0.55 8.25 8.70 1pzaA1 ILE 87 HA 0.23 0.15 0.87 -0.75 4.18 4.68 1pzaA1 ILE 87 HB 0.13 0.06 0.07 -0.04 1.89 2.11 1pzaA1 ILE 87 HG12 0.13 -0.07 -0.10 -0.04 1.49 1.41 1pzaA1 ILE 87 HG13 0.15 0.08 0.07 -0.04 1.21 1.47 1pzaA1 ILE 87 HG23 0.33 -0.03 -0.23 -0.04 0.93 0.96 1pzaA1 ILE 87 HD13 0.10 -0.02 -0.20 -0.04 0.88 0.72 1pzaA1 ALA 88 H -0.09 0.53 0.31 -0.55 8.40 8.60 1pzaA1 ALA 88 HA 0.03 0.24 0.85 -0.75 4.34 4.71 1pzaA1 ALA 88 HB3 -0.24 -0.02 -0.11 -0.04 1.41 1.00 1pzaA1 LEU 89 H 0.06 0.84 0.30 -0.55 8.37 9.04 1pzaA1 LEU 89 HA 0.07 0.26 1.01 -0.75 4.35 4.94 1pzaA1 LEU 89 HB2 0.13 -0.00 0.02 -0.04 1.64 1.75 1pzaA1 LEU 89 HB3 0.25 0.02 0.19 -0.04 1.64 2.05 1pzaA1 LEU 89 HG 0.13 0.01 -0.35 -0.04 1.64 1.39 1pzaA1 LEU 89 HD13 0.11 0.02 -0.10 -0.04 0.93 0.91 1pzaA1 LEU 89 HD23 0.29 -0.01 -0.09 -0.04 0.89 1.05 1pzaA1 ILE 90 H 0.08 0.71 0.32 -0.55 8.25 8.82 1pzaA1 ILE 90 HA -0.15 0.20 0.90 -0.75 4.18 4.37 1pzaA1 ILE 90 HB -0.06 -0.05 0.07 -0.04 1.89 1.81 1pzaA1 ILE 90 HG12 -0.05 0.02 -0.20 -0.04 1.49 1.21 1pzaA1 ILE 90 HG13 0.03 -0.03 -0.32 -0.04 1.21 0.84 1pzaA1 ILE 90 HG23 -0.21 -0.00 -0.26 -0.04 0.93 0.42 1pzaA1 ILE 90 HD13 0.05 -0.01 -0.19 -0.04 0.88 0.69 1pzaA1 ALA 91 H -0.22 0.90 0.32 -0.55 8.40 8.85 1pzaA1 ALA 91 HA 0.08 0.09 0.90 -0.75 4.34 4.66 1pzaA1 ALA 91 HB3 0.04 -0.00 0.03 -0.04 1.41 1.44 1pzaA1 VAL 92 H 0.13 0.79 0.20 -0.55 8.24 8.80 1pzaA1 VAL 92 HA -0.00 0.29 0.73 -0.75 4.13 4.40 1pzaA1 VAL 92 HB 0.20 0.05 0.12 -0.04 2.12 2.44 1pzaA1 VAL 92 HG13 0.03 -0.04 -0.50 -0.04 0.97 0.42 1pzaA1 VAL 92 HG23 -0.10 -0.03 -0.35 -0.04 0.95 0.44 1pzaA1 GLY 93 H 0.01 0.53 0.32 -0.55 8.43 8.75 1pzaA1 GLY 93 HA2 0.02 0.00 0.39 -0.51 4.01 3.91 1pzaA1 GLY 93 HA3 0.03 0.05 0.51 -0.51 4.01 4.09 1pzaA1 ASP 94 H 0.02 0.08 0.14 -0.55 8.40 8.09 1pzaA1 ASP 94 HA 0.04 0.14 0.63 -0.75 4.63 4.68 1pzaA1 ASP 94 HB2 0.02 0.01 0.03 -0.04 2.71 2.73 1pzaA1 ASP 94 HB3 0.02 -0.00 0.05 -0.04 2.70 2.73 1pzaA1 SER 95 H 0.04 0.11 0.11 -0.55 8.46 8.17 1pzaA1 SER 95 HA 0.03 0.05 0.31 -0.75 4.49 4.13 1pzaA1 SER 95 HB2 0.02 -0.08 -0.20 -0.04 3.95 3.65 1pzaA1 SER 95 HB3 0.02 0.06 0.08 -0.04 3.93 4.04 1pzaA1 PRO 96 HA 0.04 0.07 0.35 -0.51 4.44 4.38 1pzaA1 PRO 96 HB2 0.05 -0.16 -0.02 -0.04 2.28 2.10 1pzaA1 PRO 96 HB3 0.06 0.02 -0.19 -0.04 2.02 1.87 1pzaA1 PRO 96 HG2 0.08 -0.00 0.02 -0.04 2.03 2.08 1pzaA1 PRO 96 HG3 0.09 0.12 -0.08 -0.04 2.03 2.12 1pzaA1 PRO 96 HD2 0.06 0.05 0.10 -0.04 3.68 3.84 1pzaA1 PRO 96 HD3 0.06 0.26 -0.23 -0.04 3.65 3.70 1pzaA1 ALA 97 H 0.02 0.18 0.23 -0.55 8.40 8.29 1pzaA1 ALA 97 HA 0.01 0.15 0.43 -0.75 4.34 4.18 1pzaA1 ALA 97 HB3 0.00 0.03 0.14 -0.04 1.41 1.54 1pzaA1 ASN 98 H 0.00 0.03 -0.19 -0.55 8.53 7.83 1pzaA1 ASN 98 HA -0.00 0.18 0.77 -0.75 4.76 4.96 1pzaA1 ASN 98 HB2 -0.02 0.08 0.09 -0.04 2.88 2.99 1pzaA1 ASN 98 HB3 -0.03 0.01 0.01 -0.04 2.79 2.73 1pzaA1 ASN 98 HD21 -0.12 0.56 -0.12 -0.04 7.03 7.31 1pzaA1 ASN 98 HD22 -0.07 0.05 -0.29 -0.04 7.74 7.38 1pzaA1 LEU 99 H 0.02 0.39 -0.32 -0.55 8.37 7.91 1pzaA1 LEU 99 HA 0.03 0.09 0.37 -0.75 4.35 4.09 1pzaA1 LEU 99 HB2 0.05 -0.02 0.05 -0.04 1.64 1.68 1pzaA1 LEU 99 HB3 0.03 0.11 0.06 -0.04 1.64 1.80 1pzaA1 LEU 99 HG 0.03 -0.00 -0.29 -0.04 1.64 1.34 1pzaA1 LEU 99 HD13 0.07 0.00 -0.02 -0.04 0.93 0.94 1pzaA1 LEU 99 HD23 0.05 0.02 -0.04 -0.04 0.89 0.88 1pzaA1 ASP 100 H 0.02 0.19 -0.12 -0.55 8.40 7.93 1pzaA1 ASP 100 HA 0.01 0.10 0.39 -0.75 4.63 4.39 1pzaA1 ASP 100 HB2 0.01 0.02 0.04 -0.04 2.71 2.73 1pzaA1 ASP 100 HB3 0.01 0.04 -0.01 -0.04 2.70 2.70 1pzaA1 GLN 101 H 0.01 0.06 -0.38 -0.55 8.47 7.60 1pzaA1 GLN 101 HA 0.00 0.05 0.38 -0.75 4.36 4.04 1pzaA1 GLN 101 HB2 -0.00 -0.03 0.07 -0.04 2.15 2.14 1pzaA1 GLN 101 HB3 -0.00 0.10 0.11 -0.04 2.02 2.19 1pzaA1 GLN 101 HG2 -0.00 -0.03 -0.03 -0.04 2.40 2.30 1pzaA1 GLN 101 HG3 -0.01 -0.04 0.00 -0.04 2.39 2.30 1pzaA1 GLN 101 HE21 -0.01 0.29 0.01 -0.04 6.97 7.22 1pzaA1 GLN 101 HE22 -0.00 -0.11 -0.14 -0.04 7.69 7.40 1pzaA1 ILE 102 H 0.01 0.44 -0.16 -0.55 8.25 7.99 1pzaA1 ILE 102 HA 0.01 0.04 0.39 -0.75 4.18 3.88 1pzaA1 ILE 102 HB 0.03 0.06 0.11 -0.04 1.89 2.05 1pzaA1 ILE 102 HG12 0.00 -0.03 0.01 -0.04 1.49 1.44 1pzaA1 ILE 102 HG13 -0.00 0.04 -0.01 -0.04 1.21 1.19 1pzaA1 ILE 102 HG23 0.04 -0.01 -0.19 -0.04 0.93 0.73 1pzaA1 ILE 102 HD13 0.01 -0.01 -0.30 -0.04 0.88 0.55 1pzaA1 VAL 103 H 0.02 0.44 -0.16 -0.55 8.24 7.99 1pzaA1 VAL 103 HA 0.03 0.02 0.35 -0.75 4.13 3.77 1pzaA1 VAL 103 HB 0.02 0.03 0.12 -0.04 2.12 2.24 1pzaA1 VAL 103 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.84 1pzaA1 VAL 103 HG23 0.03 0.02 -0.04 -0.04 0.95 0.92 1pzaA1 SER 104 H 0.01 0.35 -0.32 -0.55 8.46 7.96 1pzaA1 SER 104 HA 0.01 0.02 0.46 -0.75 4.49 4.23 1pzaA1 SER 104 HB2 0.01 0.10 0.11 -0.04 3.95 4.13 1pzaA1 SER 104 HB3 0.01 -0.11 -0.06 -0.04 3.93 3.73 1pzaA1 ALA 105 H 0.02 0.30 -0.27 -0.55 8.40 7.89 1pzaA1 ALA 105 HA 0.01 -0.11 0.39 -0.75 4.34 3.88 1pzaA1 ALA 105 HB3 0.02 0.04 0.05 -0.04 1.41 1.47 1pzaA1 LYS 106 H 0.02 0.02 0.15 -0.55 8.42 8.05 1pzaA1 LYS 106 HA 0.02 0.08 0.53 -0.75 4.32 4.19 1pzaA1 LYS 106 HB2 0.01 0.00 0.12 -0.04 1.87 1.97 1pzaA1 LYS 106 HB3 0.02 -0.04 0.14 -0.04 1.79 1.88 1pzaA1 LYS 106 HG2 0.02 -0.05 -0.13 -0.04 1.46 1.27 1pzaA1 LYS 106 HG3 0.02 0.03 -0.07 -0.04 1.46 1.40 1pzaA1 LYS 106 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 1pzaA1 LYS 106 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 1pzaA1 LYS 106 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 1pzaA1 LYS 106 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1pzaA1 LYS 107 H 0.02 0.31 0.23 -0.55 8.42 8.43 1pzaA1 LYS 107 HA 0.07 0.04 0.41 -0.75 4.32 4.09 1pzaA1 LYS 107 HB2 0.05 -0.07 0.06 -0.04 1.87 1.86 1pzaA1 LYS 107 HB3 0.12 0.12 -0.07 -0.04 1.79 1.92 1pzaA1 LYS 107 HG2 0.03 0.21 -0.19 -0.04 1.46 1.47 1pzaA1 LYS 107 HG3 0.01 -0.05 -0.23 -0.04 1.46 1.16 1pzaA1 LYS 107 HD2 0.05 -0.05 -0.21 -0.04 1.69 1.44 1pzaA1 LYS 107 HD3 0.10 -0.09 -0.17 -0.04 1.68 1.48 1pzaA1 LYS 107 HE2 0.06 -0.08 -0.13 -0.04 2.99 2.80 1pzaA1 LYS 107 HE3 0.07 -0.06 -0.22 -0.04 2.99 2.73 1pzaA1 PRO 108 HA -0.06 0.05 0.50 -0.51 4.44 4.42 1pzaA1 PRO 108 HB2 -0.20 -0.11 0.07 -0.04 2.28 1.99 1pzaA1 PRO 108 HB3 -0.13 0.08 0.17 -0.04 2.02 2.10 1pzaA1 PRO 108 HG2 -0.64 0.08 -0.01 -0.04 2.03 1.42 1pzaA1 PRO 108 HG3 -0.17 0.06 0.07 -0.04 2.03 1.95 1pzaA1 PRO 108 HD2 -0.31 0.14 0.14 -0.04 3.68 3.62 1pzaA1 PRO 108 HD3 -0.04 0.17 0.17 -0.04 3.65 3.90 1pzaA1 LYS 109 H -0.04 0.16 0.23 -0.55 8.42 8.23 1pzaA1 LYS 109 HA -0.02 0.17 0.43 -0.75 4.32 4.14 1pzaA1 LYS 109 HB2 -0.01 0.05 0.17 -0.04 1.87 2.04 1pzaA1 LYS 109 HB3 -0.02 -0.03 0.16 -0.04 1.79 1.86 1pzaA1 LYS 109 HG2 -0.01 0.01 -0.16 -0.04 1.46 1.26 1pzaA1 LYS 109 HG3 -0.01 0.00 0.04 -0.04 1.46 1.46 1pzaA1 LYS 109 HD2 -0.00 0.03 0.02 -0.04 1.69 1.70 1pzaA1 LYS 109 HD3 -0.01 -0.01 0.04 -0.04 1.68 1.67 1pzaA1 LYS 109 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.93 1pzaA1 LYS 109 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 1pzaA1 ILE 110 H -0.04 0.10 -0.11 -0.55 8.25 7.64 1pzaA1 ILE 110 HA -0.01 0.09 0.49 -0.75 4.18 4.00 1pzaA1 ILE 110 HB -0.02 -0.01 0.07 -0.04 1.89 1.89 1pzaA1 ILE 110 HG12 -0.01 0.05 -0.08 -0.04 1.49 1.42 1pzaA1 ILE 110 HG13 -0.01 0.05 -0.39 -0.04 1.21 0.82 1pzaA1 ILE 110 HG23 -0.06 0.01 -0.01 -0.04 0.93 0.83 1pzaA1 ILE 110 HD13 0.00 -0.01 0.08 -0.04 0.88 0.91 1pzaA1 VAL 111 H -0.09 0.04 -0.34 -0.55 8.24 7.30 1pzaA1 VAL 111 HA -0.00 0.09 0.38 -0.75 4.13 3.85 1pzaA1 VAL 111 HB -0.12 0.16 0.05 -0.04 2.12 2.17 1pzaA1 VAL 111 HG13 0.08 0.01 -0.19 -0.04 0.97 0.83 1pzaA1 VAL 111 HG23 -0.41 -0.05 -0.00 -0.04 0.95 0.45 1pzaA1 GLN 112 H -0.02 0.58 -0.19 -0.55 8.47 8.29 1pzaA1 GLN 112 HA 0.02 0.06 0.32 -0.75 4.36 4.00 1pzaA1 GLN 112 HB2 0.00 0.08 -0.01 -0.04 2.15 2.19 1pzaA1 GLN 112 HB3 -0.00 -0.01 0.14 -0.04 2.02 2.10 1pzaA1 GLN 112 HG2 0.01 -0.04 -0.02 -0.04 2.40 2.30 1pzaA1 GLN 112 HG3 0.01 -0.06 -0.17 -0.04 2.39 2.12 1pzaA1 GLN 112 HE21 0.02 0.20 0.09 -0.04 6.97 7.24 1pzaA1 GLN 112 HE22 0.01 -0.13 0.00 -0.04 7.69 7.53 1pzaA1 GLU 113 H -0.00 0.70 -0.14 -0.55 8.60 8.61 1pzaA1 GLU 113 HA 0.01 -0.02 0.44 -0.75 4.29 3.96 1pzaA1 GLU 113 HB2 -0.00 0.07 0.21 -0.04 2.09 2.33 1pzaA1 GLU 113 HB3 0.01 -0.02 0.03 -0.04 1.99 1.97 1pzaA1 GLU 113 HG2 0.00 -0.04 0.06 -0.04 2.34 2.32 1pzaA1 GLU 113 HG3 0.00 -0.02 0.02 -0.04 2.34 2.31 1pzaA1 ARG 114 H 0.02 0.60 -0.11 -0.55 8.46 8.41 1pzaA1 ARG 114 HA 0.03 -0.02 0.46 -0.75 4.34 4.05 1pzaA1 ARG 114 HB2 0.05 0.09 0.21 -0.04 1.90 2.21 1pzaA1 ARG 114 HB3 0.06 -0.06 0.07 -0.04 1.80 1.83 1pzaA1 ARG 114 HG2 0.03 -0.09 0.08 -0.04 1.67 1.65 1pzaA1 ARG 114 HG3 0.02 0.12 0.12 -0.04 1.67 1.90 1pzaA1 ARG 114 HD2 0.06 0.36 0.19 -0.04 3.22 3.79 1pzaA1 ARG 114 HD3 0.07 -0.12 0.08 -0.04 3.22 3.20 1pzaA1 LEU 115 H 0.04 0.71 -0.08 -0.55 8.37 8.50 1pzaA1 LEU 115 HA 0.06 -0.03 0.41 -0.75 4.35 4.04 1pzaA1 LEU 115 HB2 0.06 -0.00 0.03 -0.04 1.64 1.69 1pzaA1 LEU 115 HB3 0.04 0.15 0.13 -0.04 1.64 1.92 1pzaA1 LEU 115 HG 0.04 -0.02 -0.25 -0.04 1.64 1.38 1pzaA1 LEU 115 HD13 0.08 -0.03 -0.04 -0.04 0.93 0.89 1pzaA1 LEU 115 HD23 0.05 -0.00 -0.14 -0.04 0.89 0.76 1pzaA1 GLU 116 H 0.02 0.59 -0.14 -0.55 8.60 8.53 1pzaA1 GLU 116 HA 0.01 -0.01 0.39 -0.75 4.29 3.92 1pzaA1 GLU 116 HB2 0.01 0.19 0.16 -0.04 2.09 2.41 1pzaA1 GLU 116 HB3 0.00 -0.07 0.01 -0.04 1.99 1.89 1pzaA1 GLU 116 HG2 0.00 -0.06 0.02 -0.04 2.34 2.26 1pzaA1 GLU 116 HG3 0.01 0.03 0.02 -0.04 2.34 2.36 1pzaA1 LYS 117 H 0.01 0.38 -0.25 -0.55 8.42 8.02 1pzaA1 LYS 117 HA -0.01 -0.01 0.47 -0.75 4.32 4.02 1pzaA1 LYS 117 HB2 0.01 0.09 0.14 -0.04 1.87 2.07 1pzaA1 LYS 117 HB3 0.02 0.09 0.10 -0.04 1.79 1.96 1pzaA1 LYS 117 HG2 0.00 -0.01 -0.02 -0.04 1.46 1.39 1pzaA1 LYS 117 HG3 -0.00 -0.06 0.06 -0.04 1.46 1.43 1pzaA1 LYS 117 HD2 0.01 0.02 0.02 -0.04 1.69 1.69 1pzaA1 LYS 117 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1pzaA1 LYS 117 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 1pzaA1 LYS 117 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 1pzaA1 VAL 118 H 0.03 0.57 0.00 -0.55 8.24 8.29 1pzaA1 VAL 118 HA 0.01 -0.01 0.33 -0.75 4.13 3.70 1pzaA1 VAL 118 HB 0.13 -0.09 -0.07 -0.04 2.12 2.05 1pzaA1 VAL 118 HG13 0.09 0.06 0.01 -0.04 0.97 1.09 1pzaA1 VAL 118 HG23 0.10 0.04 -0.01 -0.04 0.95 1.04 1pzaA1 ILE 119 H -0.02 0.49 -0.27 -0.55 8.25 7.91 1pzaA1 ILE 119 HA -0.21 -0.03 0.42 -0.75 4.18 3.61 1pzaA1 ILE 119 HB -0.02 0.16 0.04 -0.04 1.89 2.02 1pzaA1 ILE 119 HG12 0.02 -0.10 -0.03 -0.04 1.49 1.34 1pzaA1 ILE 119 HG13 0.02 0.36 0.08 -0.04 1.21 1.63 1pzaA1 ILE 119 HG23 -0.03 -0.04 -0.03 -0.04 0.93 0.79 1pzaA1 ILE 119 HD13 0.03 -0.04 -0.10 -0.04 0.88 0.73 1pzaA1 ALA 120 H -0.06 0.30 -0.64 -0.55 8.40 7.46 1pzaA1 ALA 120 HA -0.06 0.10 0.61 -0.75 4.34 4.23 1pzaA1 ALA 120 HB3 -0.03 -0.01 0.03 -0.04 1.41 1.36