============================================================================= 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. TYR 41 0.840 49.500 66.498 40.766 -99.200 -91.000 TRP 43 1.040 47.986 72.667 42.646 -99.200 -91.000 TRP6 43 1.020 46.070 72.638 44.032 -99.200 -91.000 HIS 62 0.900 47.571 69.752 9.536 -99.200 -91.000 PHE 64 1.000 50.466 68.848 20.641 -99.200 -91.000 HIS 75 0.900 42.159 66.654 31.800 -99.200 -91.000 TYR 77 0.840 41.175 67.546 37.366 -99.200 -91.000 TYR 94 0.840 50.820 51.885 14.006 -99.200 -91.000 TRP 97 1.040 45.613 52.795 10.228 -99.200 -91.000 TRP6 97 1.020 45.934 53.113 12.553 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nzaA1 MET 1 HA -0.00 -0.08 0.23 -0.75 4.52 3.91 1nzaA1 MET 1 HB2 0.00 0.02 0.07 -0.04 2.15 2.21 1nzaA1 MET 1 HB3 0.00 0.00 0.06 -0.04 2.03 2.05 1nzaA1 MET 1 HG2 0.02 -0.24 0.07 -0.04 2.63 2.43 1nzaA1 MET 1 HG3 0.01 0.04 0.02 -0.04 2.56 2.59 1nzaA1 MET 1 HE3 -0.01 0.01 -0.02 -0.04 2.10 2.04 1nzaA1 GLU 2 H 0.00 0.19 0.16 -0.55 8.60 8.41 1nzaA1 GLU 2 HA 0.00 0.15 0.81 -0.75 4.29 4.51 1nzaA1 GLU 2 HB2 0.03 -0.03 0.09 -0.04 2.09 2.13 1nzaA1 GLU 2 HB3 0.02 0.04 0.09 -0.04 1.99 2.10 1nzaA1 GLU 2 HG2 0.01 -0.02 0.01 -0.04 2.34 2.29 1nzaA1 GLU 2 HG3 -0.01 0.01 -0.01 -0.04 2.34 2.29 1nzaA1 GLU 3 H 0.01 0.71 0.32 -0.55 8.60 9.09 1nzaA1 GLU 3 HA -0.00 0.17 0.89 -0.75 4.29 4.59 1nzaA1 GLU 3 HB2 -0.02 -0.08 -0.26 -0.04 2.09 1.69 1nzaA1 GLU 3 HB3 -0.05 -0.02 -0.19 -0.04 1.99 1.68 1nzaA1 GLU 3 HG2 -0.08 0.03 -0.33 -0.04 2.34 1.92 1nzaA1 GLU 3 HG3 -0.04 0.05 -0.78 -0.04 2.34 1.52 1nzaA1 VAL 4 H 0.01 0.65 0.24 -0.55 8.24 8.58 1nzaA1 VAL 4 HA 0.05 0.27 0.90 -0.75 4.13 4.60 1nzaA1 VAL 4 HB 0.03 -0.01 0.15 -0.04 2.12 2.25 1nzaA1 VAL 4 HG13 0.04 -0.01 -0.19 -0.04 0.97 0.77 1nzaA1 VAL 4 HG23 0.06 -0.01 -0.12 -0.04 0.95 0.83 1nzaA1 VAL 5 H 0.06 0.79 0.29 -0.55 8.24 8.83 1nzaA1 VAL 5 HA 0.05 0.23 1.03 -0.75 4.13 4.69 1nzaA1 VAL 5 HB 0.11 -0.02 0.07 -0.04 2.12 2.24 1nzaA1 VAL 5 HG13 0.17 -0.00 -0.32 -0.04 0.97 0.78 1nzaA1 VAL 5 HG23 0.18 -0.02 -0.21 -0.04 0.95 0.86 1nzaA1 LEU 6 H 0.05 0.74 0.41 -0.55 8.37 9.02 1nzaA1 LEU 6 HA 0.04 0.34 1.01 -0.75 4.35 4.98 1nzaA1 LEU 6 HB2 0.03 -0.07 0.12 -0.04 1.64 1.67 1nzaA1 LEU 6 HB3 0.02 -0.02 0.01 -0.04 1.64 1.61 1nzaA1 LEU 6 HG 0.02 0.07 -0.00 -0.04 1.64 1.69 1nzaA1 LEU 6 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 1nzaA1 LEU 6 HD23 0.03 -0.00 -0.16 -0.04 0.89 0.71 1nzaA1 ILE 7 H 0.03 0.46 0.35 -0.55 8.25 8.55 1nzaA1 ILE 7 HA 0.03 0.40 0.82 -0.75 4.18 4.67 1nzaA1 ILE 7 HB 0.04 -0.11 0.04 -0.04 1.89 1.81 1nzaA1 ILE 7 HG12 0.04 0.13 -0.02 -0.04 1.49 1.60 1nzaA1 ILE 7 HG13 0.05 -0.12 -0.76 -0.04 1.21 0.34 1nzaA1 ILE 7 HG23 0.08 0.06 -0.09 -0.04 0.93 0.94 1nzaA1 ILE 7 HD13 0.03 -0.02 -0.16 -0.04 0.88 0.70 1nzaA1 THR 8 H 0.03 0.23 0.23 -0.55 8.28 8.22 1nzaA1 THR 8 HA 0.02 0.33 1.20 -0.75 4.39 5.19 1nzaA1 THR 8 HB 0.02 0.01 0.01 -0.04 4.32 4.31 1nzaA1 THR 8 HG23 0.01 -0.01 -0.14 -0.04 1.22 1.03 1nzaA1 VAL 9 H 0.00 0.50 0.36 -0.55 8.24 8.55 1nzaA1 VAL 9 HA -0.08 0.22 0.82 -0.75 4.13 4.34 1nzaA1 VAL 9 HB -0.24 -0.06 0.06 -0.04 2.12 1.84 1nzaA1 VAL 9 HG13 -0.08 0.03 -0.35 -0.04 0.97 0.53 1nzaA1 VAL 9 HG23 -0.06 -0.01 -0.11 -0.04 0.95 0.73 1nzaA1 PRO 10 HA -0.01 0.30 0.75 -0.51 4.44 4.97 1nzaA1 PRO 10 HB2 -0.04 0.03 0.09 -0.04 2.28 2.31 1nzaA1 PRO 10 HB3 -0.01 0.05 0.11 -0.04 2.02 2.13 1nzaA1 PRO 10 HG2 -0.26 -0.05 0.09 -0.04 2.03 1.78 1nzaA1 PRO 10 HG3 -0.59 0.08 0.09 -0.04 2.03 1.57 1nzaA1 PRO 10 HD2 -0.46 0.09 0.26 -0.04 3.68 3.53 1nzaA1 PRO 10 HD3 -0.41 0.18 0.18 -0.04 3.65 3.56 1nzaA1 SER 11 H -0.12 0.16 -0.05 -0.55 8.46 7.90 1nzaA1 SER 11 HA -0.04 0.24 0.67 -0.75 4.49 4.61 1nzaA1 SER 11 HB2 -0.04 -0.07 0.14 -0.04 3.95 3.93 1nzaA1 SER 11 HB3 -0.05 0.22 -0.17 -0.04 3.93 3.89 1nzaA1 GLU 12 H -0.03 0.25 0.14 -0.55 8.60 8.42 1nzaA1 GLU 12 HA -0.03 0.10 0.39 -0.75 4.29 4.00 1nzaA1 GLU 12 HB2 -0.02 0.05 0.11 -0.04 2.09 2.20 1nzaA1 GLU 12 HB3 -0.02 0.01 0.10 -0.04 1.99 2.04 1nzaA1 GLU 12 HG2 -0.02 -0.01 -0.15 -0.04 2.34 2.12 1nzaA1 GLU 12 HG3 -0.01 0.02 0.03 -0.04 2.34 2.34 1nzaA1 GLU 13 H -0.04 0.08 -0.15 -0.55 8.60 7.94 1nzaA1 GLU 13 HA -0.03 0.11 0.37 -0.75 4.29 3.98 1nzaA1 GLU 13 HB2 -0.03 0.04 0.08 -0.04 2.09 2.13 1nzaA1 GLU 13 HB3 -0.05 -0.07 0.06 -0.04 1.99 1.89 1nzaA1 GLU 13 HG2 -0.04 0.05 -0.04 -0.04 2.34 2.26 1nzaA1 GLU 13 HG3 -0.05 0.05 -0.33 -0.04 2.34 1.97 1nzaA1 VAL 14 H -0.09 0.05 -0.21 -0.55 8.24 7.44 1nzaA1 VAL 14 HA -0.10 0.13 0.41 -0.75 4.13 3.82 1nzaA1 VAL 14 HB -0.19 -0.09 0.11 -0.04 2.12 1.91 1nzaA1 VAL 14 HG13 -0.30 0.04 -0.12 -0.04 0.97 0.54 1nzaA1 VAL 14 HG23 -0.19 0.02 0.05 -0.04 0.95 0.79 1nzaA1 ALA 15 H -0.07 0.42 -0.22 -0.55 8.40 7.98 1nzaA1 ALA 15 HA -0.05 0.04 0.28 -0.75 4.34 3.86 1nzaA1 ALA 15 HB3 -0.03 0.02 0.01 -0.04 1.41 1.38 1nzaA1 ARG 16 H -0.03 0.64 -0.13 -0.55 8.46 8.39 1nzaA1 ARG 16 HA -0.01 0.01 0.41 -0.75 4.34 4.00 1nzaA1 ARG 16 HB2 -0.02 0.09 0.12 -0.04 1.90 2.05 1nzaA1 ARG 16 HB3 -0.01 -0.02 -0.00 -0.04 1.80 1.72 1nzaA1 ARG 16 HG2 -0.01 -0.03 0.01 -0.04 1.67 1.60 1nzaA1 ARG 16 HG3 -0.01 0.11 0.07 -0.04 1.67 1.79 1nzaA1 ARG 16 HD2 -0.01 -0.04 -0.03 -0.04 3.22 3.11 1nzaA1 ARG 16 HD3 -0.01 -0.02 -0.05 -0.04 3.22 3.10 1nzaA1 THR 17 H -0.04 0.50 -0.13 -0.55 8.28 8.07 1nzaA1 THR 17 HA -0.02 0.00 0.40 -0.75 4.39 4.02 1nzaA1 THR 17 HB -0.05 0.06 0.15 -0.04 4.32 4.43 1nzaA1 THR 17 HG23 -0.03 -0.00 -0.08 -0.04 1.22 1.06 1nzaA1 ILE 18 H -0.04 0.69 -0.13 -0.55 8.25 8.21 1nzaA1 ILE 18 HA -0.02 0.04 0.41 -0.75 4.18 3.86 1nzaA1 ILE 18 HB -0.03 0.09 0.06 -0.04 1.89 1.97 1nzaA1 ILE 18 HG12 -0.02 -0.00 -0.05 -0.04 1.49 1.38 1nzaA1 ILE 18 HG13 -0.06 0.02 -0.04 -0.04 1.21 1.09 1nzaA1 ILE 18 HG23 0.00 -0.01 -0.21 -0.04 0.93 0.67 1nzaA1 ILE 18 HD13 -0.04 -0.01 -0.12 -0.04 0.88 0.66 1nzaA1 ALA 19 H -0.01 0.60 -0.13 -0.55 8.40 8.32 1nzaA1 ALA 19 HA 0.01 -0.01 0.31 -0.75 4.34 3.89 1nzaA1 ALA 19 HB3 0.01 0.00 0.03 -0.04 1.41 1.41 1nzaA1 LYS 20 H -0.00 0.71 -0.14 -0.55 8.42 8.43 1nzaA1 LYS 20 HA 0.01 0.00 0.41 -0.75 4.32 3.99 1nzaA1 LYS 20 HB2 -0.01 0.11 0.15 -0.04 1.87 2.08 1nzaA1 LYS 20 HB3 0.00 -0.05 0.00 -0.04 1.79 1.70 1nzaA1 LYS 20 HG2 0.01 -0.06 0.02 -0.04 1.46 1.39 1nzaA1 LYS 20 HG3 0.00 0.17 0.08 -0.04 1.46 1.68 1nzaA1 LYS 20 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 1nzaA1 LYS 20 HD3 0.00 -0.05 -0.02 -0.04 1.68 1.57 1nzaA1 LYS 20 HE2 -0.01 -0.02 -0.19 -0.04 2.99 2.73 1nzaA1 LYS 20 HE3 -0.01 0.04 -0.04 -0.04 2.99 2.94 1nzaA1 ALA 21 H -0.01 0.63 -0.12 -0.55 8.40 8.36 1nzaA1 ALA 21 HA -0.01 -0.02 0.38 -0.75 4.34 3.94 1nzaA1 ALA 21 HB3 -0.01 0.01 0.09 -0.04 1.41 1.45 1nzaA1 LEU 22 H -0.01 0.63 -0.21 -0.55 8.37 8.24 1nzaA1 LEU 22 HA -0.02 0.01 0.33 -0.75 4.35 3.92 1nzaA1 LEU 22 HB2 0.00 0.10 0.01 -0.04 1.64 1.71 1nzaA1 LEU 22 HB3 -0.00 -0.07 -0.19 -0.04 1.64 1.33 1nzaA1 LEU 22 HG -0.01 0.18 0.00 -0.04 1.64 1.77 1nzaA1 LEU 22 HD13 0.01 -0.03 -0.16 -0.04 0.93 0.71 1nzaA1 LEU 22 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 1nzaA1 VAL 23 H 0.00 0.47 -0.18 -0.55 8.24 7.98 1nzaA1 VAL 23 HA -0.02 0.30 0.50 -0.75 4.13 4.16 1nzaA1 VAL 23 HB 0.02 0.01 0.10 -0.04 2.12 2.20 1nzaA1 VAL 23 HG13 0.03 0.01 -0.07 -0.04 0.97 0.90 1nzaA1 VAL 23 HG23 0.03 0.02 -0.18 -0.04 0.95 0.78 1nzaA1 GLU 24 H -0.00 0.73 -0.00 -0.55 8.60 8.78 1nzaA1 GLU 24 HA -0.00 -0.01 0.42 -0.75 4.29 3.95 1nzaA1 GLU 24 HB2 -0.01 0.05 0.14 -0.04 2.09 2.24 1nzaA1 GLU 24 HB3 -0.00 -0.08 0.02 -0.04 1.99 1.89 1nzaA1 GLU 24 HG2 0.00 -0.09 0.05 -0.04 2.34 2.27 1nzaA1 GLU 24 HG3 0.00 0.40 0.13 -0.04 2.34 2.82 1nzaA1 GLU 25 H -0.01 0.52 -0.23 -0.55 8.60 8.33 1nzaA1 GLU 25 HA -0.02 0.07 0.52 -0.75 4.29 4.11 1nzaA1 GLU 25 HB2 -0.02 0.11 0.10 -0.04 2.09 2.25 1nzaA1 GLU 25 HB3 -0.02 -0.08 0.15 -0.04 1.99 2.00 1nzaA1 GLU 25 HG2 -0.01 -0.05 0.00 -0.04 2.34 2.24 1nzaA1 GLU 25 HG3 -0.01 0.00 0.03 -0.04 2.34 2.32 1nzaA1 ARG 26 H -0.03 0.47 -0.76 -0.55 8.46 7.59 1nzaA1 ARG 26 HA -0.06 0.27 0.42 -0.75 4.34 4.21 1nzaA1 ARG 26 HB2 -0.04 0.02 -0.05 -0.04 1.90 1.79 1nzaA1 ARG 26 HB3 -0.07 -0.05 0.07 -0.04 1.80 1.71 1nzaA1 ARG 26 HG2 -0.05 0.11 0.06 -0.04 1.67 1.74 1nzaA1 ARG 26 HG3 -0.03 0.04 -0.14 -0.04 1.67 1.50 1nzaA1 ARG 26 HD2 -0.03 -0.05 -0.02 -0.04 3.22 3.07 1nzaA1 ARG 26 HD3 -0.04 -0.07 -0.08 -0.04 3.22 2.99 1nzaA1 LEU 27 H -0.03 0.68 -0.10 -0.55 8.37 8.38 1nzaA1 LEU 27 HA -0.01 -0.00 0.80 -0.75 4.35 4.38 1nzaA1 LEU 27 HB2 -0.02 0.05 0.03 -0.04 1.64 1.65 1nzaA1 LEU 27 HB3 -0.02 -0.12 0.06 -0.04 1.64 1.53 1nzaA1 LEU 27 HG -0.02 0.20 -0.16 -0.04 1.64 1.62 1nzaA1 LEU 27 HD13 -0.03 -0.03 -0.16 -0.04 0.93 0.67 1nzaA1 LEU 27 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.80 1nzaA1 ALA 28 H -0.05 0.42 -0.05 -0.55 8.40 8.17 1nzaA1 ALA 28 HA -0.05 0.09 0.54 -0.75 4.34 4.17 1nzaA1 ALA 28 HB3 -0.00 -0.00 -0.23 -0.04 1.41 1.14 1nzaA1 ALA 29 H -0.14 0.43 0.28 -0.55 8.40 8.42 1nzaA1 ALA 29 HA -0.30 0.26 0.79 -0.75 4.34 4.34 1nzaA1 ALA 29 HB3 -0.99 0.01 0.04 -0.04 1.41 0.44 1nzaA1 CYS 30 H 0.02 0.22 0.21 -0.55 8.50 8.40 1nzaA1 CYS 30 HA 0.19 0.17 0.70 -0.75 4.58 4.89 1nzaA1 CYS 30 HB2 0.64 0.10 -0.18 -0.04 2.97 3.50 1nzaA1 CYS 30 HB3 0.33 -0.08 0.02 -0.04 2.97 3.20 1nzaA1 VAL 31 H 0.10 0.28 0.14 -0.55 8.24 8.21 1nzaA1 VAL 31 HA 0.07 0.29 0.96 -0.75 4.13 4.69 1nzaA1 VAL 31 HB 0.04 -0.02 0.04 -0.04 2.12 2.14 1nzaA1 VAL 31 HG13 0.03 -0.02 -0.24 -0.04 0.97 0.70 1nzaA1 VAL 31 HG23 0.04 -0.00 -0.24 -0.04 0.95 0.70 1nzaA1 ASN 32 H 0.06 0.66 0.32 -0.55 8.53 9.02 1nzaA1 ASN 32 HA 0.04 0.16 0.92 -0.75 4.76 5.13 1nzaA1 ASN 32 HB2 0.04 -0.06 0.13 -0.04 2.88 2.95 1nzaA1 ASN 32 HB3 0.03 0.04 -0.01 -0.04 2.79 2.80 1nzaA1 ASN 32 HD21 0.06 -0.01 -0.10 -0.04 7.03 6.95 1nzaA1 ASN 32 HD22 0.05 0.07 -0.04 -0.04 7.74 7.78 1nzaA1 ILE 33 H 0.02 0.20 0.16 -0.55 8.25 8.08 1nzaA1 ILE 33 HA 0.01 0.33 1.03 -0.75 4.18 4.81 1nzaA1 ILE 33 HB 0.01 -0.02 0.11 -0.04 1.89 1.95 1nzaA1 ILE 33 HG12 0.01 0.05 -0.20 -0.04 1.49 1.31 1nzaA1 ILE 33 HG13 0.02 -0.02 -0.28 -0.04 1.21 0.89 1nzaA1 ILE 33 HG23 -0.00 -0.02 -0.23 -0.04 0.93 0.64 1nzaA1 ILE 33 HD13 0.00 -0.01 -0.18 -0.04 0.88 0.65 1nzaA1 VAL 34 H 0.01 0.77 0.30 -0.55 8.24 8.78 1nzaA1 VAL 34 HA 0.01 0.20 0.91 -0.75 4.13 4.49 1nzaA1 VAL 34 HB 0.01 -0.10 0.20 -0.04 2.12 2.19 1nzaA1 VAL 34 HG13 0.01 0.04 -0.05 -0.04 0.97 0.92 1nzaA1 VAL 34 HG23 0.01 0.01 -0.14 -0.04 0.95 0.79 1nzaA1 PRO 35 HA 0.00 0.07 0.74 -0.51 4.44 4.74 1nzaA1 PRO 35 HB2 0.00 0.01 0.10 -0.04 2.28 2.34 1nzaA1 PRO 35 HB3 -0.00 -0.01 0.05 -0.04 2.02 2.01 1nzaA1 PRO 35 HG2 0.00 0.05 -0.00 -0.04 2.03 2.04 1nzaA1 PRO 35 HG3 0.00 0.04 0.05 -0.04 2.03 2.08 1nzaA1 PRO 35 HD2 0.00 0.10 0.25 -0.04 3.68 4.00 1nzaA1 PRO 35 HD3 0.00 0.24 0.07 -0.04 3.65 3.92 1nzaA1 GLY 36 H 0.00 0.09 0.18 -0.55 8.43 8.15 1nzaA1 GLY 36 HA2 0.01 -0.00 0.35 -0.51 4.01 3.85 1nzaA1 GLY 36 HA3 0.01 0.06 0.39 -0.51 4.01 3.96 1nzaA1 LEU 37 H 0.01 0.40 0.09 -0.55 8.37 8.33 1nzaA1 LEU 37 HA 0.02 0.13 0.58 -0.75 4.35 4.32 1nzaA1 LEU 37 HB2 0.02 0.07 -0.21 -0.04 1.64 1.48 1nzaA1 LEU 37 HB3 0.03 0.00 -0.25 -0.04 1.64 1.38 1nzaA1 LEU 37 HG 0.02 0.02 -0.06 -0.04 1.64 1.58 1nzaA1 LEU 37 HD13 0.01 0.00 -0.17 -0.04 0.93 0.73 1nzaA1 LEU 37 HD23 0.02 -0.02 -0.21 -0.04 0.89 0.64 1nzaA1 THR 38 H 0.03 0.24 0.21 -0.55 8.28 8.20 1nzaA1 THR 38 HA 0.03 0.22 0.94 -0.75 4.39 4.84 1nzaA1 THR 38 HB 0.02 -0.03 0.16 -0.04 4.32 4.43 1nzaA1 THR 38 HG23 0.03 -0.01 -0.13 -0.04 1.22 1.07 1nzaA1 SER 39 H 0.07 0.73 0.28 -0.55 8.46 9.01 1nzaA1 SER 39 HA 0.09 0.18 1.00 -0.75 4.49 5.01 1nzaA1 SER 39 HB2 0.16 -0.03 -0.05 -0.04 3.95 3.99 1nzaA1 SER 39 HB3 0.14 0.02 -0.11 -0.04 3.93 3.94 1nzaA1 ILE 40 H 0.12 0.24 0.12 -0.55 8.25 8.17 1nzaA1 ILE 40 HA 0.01 0.39 1.07 -0.75 4.18 4.90 1nzaA1 ILE 40 HB 0.05 -0.04 0.12 -0.04 1.89 1.99 1nzaA1 ILE 40 HG12 0.01 0.07 -0.14 -0.04 1.49 1.38 1nzaA1 ILE 40 HG13 0.04 -0.10 -0.43 -0.04 1.21 0.68 1nzaA1 ILE 40 HG23 0.00 0.01 -0.13 -0.04 0.93 0.77 1nzaA1 ILE 40 HD13 0.02 -0.00 -0.08 -0.04 0.88 0.78 1nzaA1 TYR 41 H -0.28 0.56 0.23 -0.55 8.29 8.25 1nzaA1 TYR 41 HA 0.03 0.15 0.80 -0.75 4.56 4.80 1nzaA1 TYR 41 HB2 0.03 0.02 0.07 -0.04 3.06 3.14 1nzaA1 TYR 41 HB3 0.02 0.03 -0.15 -0.04 2.98 2.84 1nzaA1 TYR 41 HD2 0.00 0.02 -0.40 -0.04 7.15 6.73 1nzaA1 TYR 41 HE2 -0.23 -0.01 -0.22 -0.04 6.85 6.35 1nzaA1 ARG 42 H 0.20 0.15 0.15 -0.55 8.46 8.41 1nzaA1 ARG 42 HA 0.08 0.23 0.75 -0.75 4.34 4.65 1nzaA1 ARG 42 HB2 0.08 0.02 -0.01 -0.04 1.90 1.95 1nzaA1 ARG 42 HB3 0.12 0.01 0.11 -0.04 1.80 2.00 1nzaA1 ARG 42 HG2 0.10 -0.07 -0.27 -0.04 1.67 1.38 1nzaA1 ARG 42 HG3 0.06 -0.06 -0.14 -0.04 1.67 1.49 1nzaA1 ARG 42 HD2 0.05 0.04 -0.04 -0.04 3.22 3.23 1nzaA1 ARG 42 HD3 0.03 -0.05 -0.05 -0.04 3.22 3.11 1nzaA1 TRP 43 H 0.17 0.67 0.20 -0.55 7.97 8.46 1nzaA1 TRP 43 HA 0.04 0.06 0.68 -0.75 4.62 4.65 1nzaA1 TRP 43 HB2 0.04 0.03 -0.30 -0.04 3.23 2.96 1nzaA1 TRP 43 HB3 -0.05 0.04 0.08 -0.04 3.23 3.26 1nzaA1 TRP 43 HD1 0.07 0.04 0.10 -0.04 7.22 7.38 1nzaA1 TRP 43 HE1 0.01 -0.00 -0.00 -0.04 10.20 10.17 1nzaA1 TRP 43 HE3 -0.04 0.01 -0.05 -0.04 7.59 7.46 1nzaA1 TRP 43 HZ2 -0.02 -0.00 -0.02 -0.04 7.44 7.36 1nzaA1 TRP 43 HZ3 -0.03 0.00 -0.03 -0.04 7.13 7.03 1nzaA1 TRP 43 HH2 -0.03 0.00 -0.02 -0.04 7.19 7.11 1nzaA1 GLN 44 H -0.15 0.16 0.10 -0.55 8.47 8.03 1nzaA1 GLN 44 HA -0.21 0.04 0.33 -0.75 4.36 3.76 1nzaA1 GLN 44 HB2 -0.32 0.23 0.18 -0.04 2.15 2.19 1nzaA1 GLN 44 HB3 -0.30 0.01 0.16 -0.04 2.02 1.85 1nzaA1 GLN 44 HG2 -1.58 -0.10 -0.36 -0.04 2.40 0.31 1nzaA1 GLN 44 HG3 -1.02 0.04 -0.08 -0.04 2.39 1.29 1nzaA1 GLN 44 HE21 -0.34 0.02 0.00 -0.04 6.97 6.60 1nzaA1 GLN 44 HE22 -0.95 0.01 -0.02 -0.04 7.69 6.69 1nzaA1 GLY 45 H -0.02 0.04 -0.09 -0.55 8.43 7.80 1nzaA1 GLY 45 HA2 -0.00 -0.02 0.22 -0.51 4.01 3.70 1nzaA1 GLY 45 HA3 -0.03 0.07 0.33 -0.51 4.01 3.87 1nzaA1 GLU 46 H 0.03 -0.01 -0.61 -0.55 8.60 7.46 1nzaA1 GLU 46 HA 0.01 0.10 0.76 -0.75 4.29 4.40 1nzaA1 GLU 46 HB2 -0.01 0.12 -0.16 -0.04 2.09 1.99 1nzaA1 GLU 46 HB3 0.04 0.23 0.07 -0.04 1.99 2.29 1nzaA1 GLU 46 HG2 0.02 0.03 -0.29 -0.04 2.34 2.06 1nzaA1 GLU 46 HG3 0.01 -0.02 0.03 -0.04 2.34 2.31 1nzaA1 VAL 47 H 0.00 0.17 0.08 -0.55 8.24 7.94 1nzaA1 VAL 47 HA -0.01 0.17 0.65 -0.75 4.13 4.17 1nzaA1 VAL 47 HB -0.01 -0.01 0.15 -0.04 2.12 2.21 1nzaA1 VAL 47 HG13 -0.01 0.01 -0.17 -0.04 0.97 0.75 1nzaA1 VAL 47 HG23 0.01 -0.01 -0.07 -0.04 0.95 0.84 1nzaA1 VAL 48 H -0.20 0.64 0.39 -0.55 8.24 8.52 1nzaA1 VAL 48 HA -0.10 0.18 0.96 -0.75 4.13 4.42 1nzaA1 VAL 48 HB -0.20 -0.01 0.10 -0.04 2.12 1.97 1nzaA1 VAL 48 HG13 0.08 0.02 -0.16 -0.04 0.97 0.87 1nzaA1 VAL 48 HG23 -0.77 0.02 -0.13 -0.04 0.95 0.03 1nzaA1 GLU 49 H -0.12 0.19 0.22 -0.55 8.60 8.35 1nzaA1 GLU 49 HA -0.07 0.43 1.17 -0.75 4.29 5.06 1nzaA1 GLU 49 HB2 -0.03 -0.02 -0.11 -0.04 2.09 1.89 1nzaA1 GLU 49 HB3 -0.02 -0.04 0.05 -0.04 1.99 1.93 1nzaA1 GLU 49 HG2 0.01 -0.01 -0.08 -0.04 2.34 2.22 1nzaA1 GLU 49 HG3 0.01 0.08 0.03 -0.04 2.34 2.42 1nzaA1 ASP 50 H 0.07 0.52 0.39 -0.55 8.40 8.84 1nzaA1 ASP 50 HA 0.05 0.12 0.70 -0.75 4.63 4.74 1nzaA1 ASP 50 HB2 0.21 0.03 -0.31 -0.04 2.71 2.60 1nzaA1 ASP 50 HB3 0.21 -0.05 -0.12 -0.04 2.70 2.70 1nzaA1 GLN 51 H 0.05 0.20 0.21 -0.55 8.47 8.38 1nzaA1 GLN 51 HA 0.03 0.28 0.99 -0.75 4.36 4.91 1nzaA1 GLN 51 HB2 0.02 -0.01 0.20 -0.04 2.15 2.33 1nzaA1 GLN 51 HB3 0.02 0.03 0.09 -0.04 2.02 2.11 1nzaA1 GLN 51 HG2 0.02 0.06 -0.00 -0.04 2.40 2.44 1nzaA1 GLN 51 HG3 0.02 -0.07 -0.03 -0.04 2.39 2.27 1nzaA1 GLN 51 HE21 0.01 -0.01 0.02 -0.04 6.97 6.95 1nzaA1 GLN 51 HE22 0.01 -0.01 0.02 -0.04 7.69 7.68 1nzaA1 GLU 52 H 0.03 0.55 0.17 -0.55 8.60 8.80 1nzaA1 GLU 52 HA 0.01 0.26 0.93 -0.75 4.29 4.73 1nzaA1 GLU 52 HB2 0.03 -0.07 -0.21 -0.04 2.09 1.79 1nzaA1 GLU 52 HB3 0.02 0.01 0.11 -0.04 1.99 2.09 1nzaA1 GLU 52 HG2 0.05 0.11 -0.36 -0.04 2.34 2.10 1nzaA1 GLU 52 HG3 0.06 -0.12 -0.69 -0.04 2.34 1.56 1nzaA1 LEU 53 H -0.00 0.52 0.34 -0.55 8.37 8.67 1nzaA1 LEU 53 HA 0.00 0.18 0.89 -0.75 4.35 4.68 1nzaA1 LEU 53 HB2 -0.02 -0.05 -0.07 -0.04 1.64 1.46 1nzaA1 LEU 53 HB3 -0.01 0.08 -0.10 -0.04 1.64 1.57 1nzaA1 LEU 53 HG -0.00 -0.04 -0.05 -0.04 1.64 1.51 1nzaA1 LEU 53 HD13 -0.02 -0.03 -0.48 -0.04 0.93 0.37 1nzaA1 LEU 53 HD23 -0.01 0.00 -0.15 -0.04 0.89 0.69 1nzaA1 LEU 54 H 0.01 0.67 0.33 -0.55 8.37 8.83 1nzaA1 LEU 54 HA 0.01 0.24 1.06 -0.75 4.35 4.91 1nzaA1 LEU 54 HB2 0.01 -0.02 -0.01 -0.04 1.64 1.58 1nzaA1 LEU 54 HB3 0.01 -0.02 0.16 -0.04 1.64 1.75 1nzaA1 LEU 54 HG 0.02 0.03 -0.38 -0.04 1.64 1.27 1nzaA1 LEU 54 HD13 0.02 0.02 -0.05 -0.04 0.93 0.87 1nzaA1 LEU 54 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.77 1nzaA1 LEU 55 H 0.02 0.80 0.44 -0.55 8.37 9.09 1nzaA1 LEU 55 HA 0.02 0.31 1.08 -0.75 4.35 5.00 1nzaA1 LEU 55 HB2 0.03 -0.03 0.13 -0.04 1.64 1.73 1nzaA1 LEU 55 HB3 0.03 0.00 -0.05 -0.04 1.64 1.58 1nzaA1 LEU 55 HG 0.01 0.03 -0.16 -0.04 1.64 1.48 1nzaA1 LEU 55 HD13 0.01 0.00 -0.12 -0.04 0.93 0.78 1nzaA1 LEU 55 HD23 0.00 -0.04 -0.28 -0.04 0.89 0.54 1nzaA1 LEU 56 H 0.03 0.66 0.31 -0.55 8.37 8.83 1nzaA1 LEU 56 HA 0.04 0.23 0.85 -0.75 4.35 4.71 1nzaA1 LEU 56 HB2 0.04 -0.11 0.21 -0.04 1.64 1.74 1nzaA1 LEU 56 HB3 0.05 0.01 -0.01 -0.04 1.64 1.64 1nzaA1 LEU 56 HG 0.03 0.01 -0.16 -0.04 1.64 1.47 1nzaA1 LEU 56 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.84 1nzaA1 LEU 56 HD23 0.03 0.03 -0.12 -0.04 0.89 0.79 1nzaA1 VAL 57 H 0.05 0.83 0.25 -0.55 8.24 8.83 1nzaA1 VAL 57 HA 0.06 0.22 1.08 -0.75 4.13 4.74 1nzaA1 VAL 57 HB 0.07 -0.09 0.11 -0.04 2.12 2.17 1nzaA1 VAL 57 HG13 0.04 0.01 -0.21 -0.04 0.97 0.77 1nzaA1 VAL 57 HG23 0.04 0.03 -0.21 -0.04 0.95 0.77 1nzaA1 LYS 58 H 0.08 0.64 0.34 -0.55 8.42 8.93 1nzaA1 LYS 58 HA 0.08 0.22 0.87 -0.75 4.32 4.73 1nzaA1 LYS 58 HB2 0.09 -0.15 0.28 -0.04 1.87 2.05 1nzaA1 LYS 58 HB3 0.14 0.02 0.08 -0.04 1.79 1.99 1nzaA1 LYS 58 HG2 0.16 0.11 -0.00 -0.04 1.46 1.68 1nzaA1 LYS 58 HG3 0.33 -0.03 -0.03 -0.04 1.46 1.69 1nzaA1 LYS 58 HD2 0.20 -0.02 -0.08 -0.04 1.69 1.75 1nzaA1 LYS 58 HD3 0.12 0.05 -0.25 -0.04 1.68 1.55 1nzaA1 LYS 58 HE2 0.09 -0.02 -0.14 -0.04 2.99 2.88 1nzaA1 LYS 58 HE3 0.09 0.07 -0.31 -0.04 2.99 2.80 1nzaA1 THR 59 H 0.04 0.65 0.37 -0.55 8.28 8.79 1nzaA1 THR 59 HA -0.03 0.15 0.76 -0.75 4.39 4.52 1nzaA1 THR 59 HB 0.03 0.04 -0.18 -0.04 4.32 4.18 1nzaA1 THR 59 HG23 0.11 0.01 -0.16 -0.04 1.22 1.14 1nzaA1 THR 60 H 0.05 0.22 0.20 -0.55 8.28 8.20 1nzaA1 THR 60 HA 0.02 0.32 1.05 -0.75 4.39 5.02 1nzaA1 THR 60 HB 0.02 0.02 0.11 -0.04 4.32 4.43 1nzaA1 THR 60 HG23 -0.03 0.03 -0.24 -0.04 1.22 0.94 1nzaA1 THR 61 H 0.03 0.64 0.27 -0.55 8.28 8.67 1nzaA1 THR 61 HA 0.03 0.04 0.42 -0.75 4.39 4.13 1nzaA1 THR 61 HB 0.01 -0.00 0.06 -0.04 4.32 4.35 1nzaA1 THR 61 HG23 -0.05 0.06 0.01 -0.04 1.22 1.20 1nzaA1 HIS 62 H 0.14 0.07 -0.22 -0.55 8.41 7.86 1nzaA1 HIS 62 HA 0.03 0.11 0.50 -0.75 4.63 4.51 1nzaA1 HIS 62 HB2 0.00 -0.04 0.06 -0.04 3.26 3.25 1nzaA1 HIS 62 HB3 -0.00 0.03 0.01 -0.04 3.20 3.20 1nzaA1 HIS 62 HD2 -0.00 -0.05 0.02 -0.04 6.97 6.89 1nzaA1 HIS 62 HE1 -0.01 -0.04 -0.01 -0.04 7.75 7.64 1nzaA1 ALA 63 H 0.13 0.07 -0.24 -0.55 8.40 7.82 1nzaA1 ALA 63 HA 0.07 0.15 0.68 -0.75 4.34 4.49 1nzaA1 ALA 63 HB3 0.06 -0.00 0.12 -0.04 1.41 1.55 1nzaA1 PHE 64 H 0.19 0.33 -0.14 -0.55 8.34 8.17 1nzaA1 PHE 64 HA -0.01 -0.02 0.29 -0.75 4.62 4.12 1nzaA1 PHE 64 HB2 -0.01 0.05 0.08 -0.04 3.15 3.23 1nzaA1 PHE 64 HB3 -0.02 0.16 0.08 -0.04 3.06 3.24 1nzaA1 PHE 64 HD2 -0.01 0.02 -0.11 -0.04 7.28 7.14 1nzaA1 PHE 64 HE2 -0.01 0.00 -0.14 -0.04 7.38 7.19 1nzaA1 PHE 64 HZ -0.01 0.11 -0.12 -0.04 7.32 7.26 1nzaA1 PRO 65 HA -0.14 0.03 0.45 -0.51 4.44 4.27 1nzaA1 PRO 65 HB2 -0.07 0.05 0.02 -0.04 2.28 2.24 1nzaA1 PRO 65 HB3 -0.04 0.00 0.07 -0.04 2.02 2.01 1nzaA1 PRO 65 HG2 -0.04 0.07 0.06 -0.04 2.03 2.08 1nzaA1 PRO 65 HG3 0.07 -0.01 0.05 -0.04 2.03 2.10 1nzaA1 PRO 65 HD2 -0.02 0.27 -0.40 -0.04 3.68 3.48 1nzaA1 PRO 65 HD3 0.16 0.26 0.03 -0.04 3.65 4.06 1nzaA1 LYS 66 H -0.08 0.33 -0.20 -0.55 8.42 7.92 1nzaA1 LYS 66 HA -0.07 0.02 0.50 -0.75 4.32 4.01 1nzaA1 LYS 66 HB2 -0.04 0.16 0.17 -0.04 1.87 2.12 1nzaA1 LYS 66 HB3 -0.04 -0.02 0.06 -0.04 1.79 1.74 1nzaA1 LYS 66 HG2 -0.02 0.01 0.06 -0.04 1.46 1.47 1nzaA1 LYS 66 HG3 -0.05 -0.04 0.03 -0.04 1.46 1.36 1nzaA1 LYS 66 HD2 -0.09 -0.20 0.03 -0.04 1.69 1.39 1nzaA1 LYS 66 HD3 -0.07 0.15 0.15 -0.04 1.68 1.87 1nzaA1 LYS 66 HE2 -0.07 -0.00 0.04 -0.04 2.99 2.92 1nzaA1 LYS 66 HE3 -0.08 -0.07 0.01 -0.04 2.99 2.82 1nzaA1 LEU 67 H -0.12 0.54 -0.09 -0.55 8.37 8.16 1nzaA1 LEU 67 HA -0.08 0.01 0.40 -0.75 4.35 3.93 1nzaA1 LEU 67 HB2 -0.04 0.07 -0.01 -0.04 1.64 1.61 1nzaA1 LEU 67 HB3 -0.22 0.09 0.12 -0.04 1.64 1.58 1nzaA1 LEU 67 HG -0.05 -0.05 -0.08 -0.04 1.64 1.42 1nzaA1 LEU 67 HD13 0.06 0.02 -0.12 -0.04 0.93 0.85 1nzaA1 LEU 67 HD23 -0.15 -0.01 -0.39 -0.04 0.89 0.30 1nzaA1 LYS 68 H -0.42 0.69 -0.08 -0.55 8.42 8.05 1nzaA1 LYS 68 HA -0.25 -0.00 0.35 -0.75 4.32 3.67 1nzaA1 LYS 68 HB2 -0.31 0.14 0.15 -0.04 1.87 1.81 1nzaA1 LYS 68 HB3 -0.20 -0.02 -0.03 -0.04 1.79 1.50 1nzaA1 LYS 68 HG2 -0.48 -0.03 0.00 -0.04 1.46 0.91 1nzaA1 LYS 68 HG3 -1.37 0.08 -0.00 -0.04 1.46 0.13 1nzaA1 LYS 68 HD2 -0.11 0.00 0.00 -0.04 1.69 1.55 1nzaA1 LYS 68 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.57 1nzaA1 LYS 68 HE2 -0.17 -0.03 -0.06 -0.04 2.99 2.70 1nzaA1 LYS 68 HE3 -0.15 0.05 0.02 -0.04 2.99 2.87 1nzaA1 GLU 69 H -0.13 0.39 -0.24 -0.55 8.60 8.07 1nzaA1 GLU 69 HA -0.06 0.02 0.41 -0.75 4.29 3.90 1nzaA1 GLU 69 HB2 -0.07 0.13 0.20 -0.04 2.09 2.31 1nzaA1 GLU 69 HB3 -0.05 -0.04 -0.02 -0.04 1.99 1.85 1nzaA1 GLU 69 HG2 -0.05 -0.04 0.05 -0.04 2.34 2.26 1nzaA1 GLU 69 HG3 -0.07 0.11 0.09 -0.04 2.34 2.43 1nzaA1 ARG 70 H -0.07 0.56 -0.10 -0.55 8.46 8.30 1nzaA1 ARG 70 HA -0.03 0.01 0.43 -0.75 4.34 3.99 1nzaA1 ARG 70 HB2 -0.04 0.08 0.10 -0.04 1.90 1.99 1nzaA1 ARG 70 HB3 -0.03 -0.07 0.00 -0.04 1.80 1.66 1nzaA1 ARG 70 HG2 -0.05 0.29 0.12 -0.04 1.67 1.99 1nzaA1 ARG 70 HG3 -0.03 -0.02 -0.02 -0.04 1.67 1.55 1nzaA1 ARG 70 HD2 -0.03 -0.04 -0.04 -0.04 3.22 3.07 1nzaA1 ARG 70 HD3 -0.03 -0.01 -0.01 -0.04 3.22 3.13 1nzaA1 VAL 71 H -0.06 0.66 -0.15 -0.55 8.24 8.14 1nzaA1 VAL 71 HA -0.00 -0.05 0.40 -0.75 4.13 3.73 1nzaA1 VAL 71 HB -0.07 0.11 0.10 -0.04 2.12 2.22 1nzaA1 VAL 71 HG13 0.02 -0.02 -0.17 -0.04 0.97 0.77 1nzaA1 VAL 71 HG23 -0.03 0.05 -0.04 -0.04 0.95 0.88 1nzaA1 LYS 72 H -0.05 0.65 -0.06 -0.55 8.42 8.41 1nzaA1 LYS 72 HA -0.02 0.04 0.41 -0.75 4.32 4.00 1nzaA1 LYS 72 HB2 -0.03 0.06 0.14 -0.04 1.87 1.99 1nzaA1 LYS 72 HB3 -0.02 -0.02 0.05 -0.04 1.79 1.76 1nzaA1 LYS 72 HG2 -0.05 0.01 0.07 -0.04 1.46 1.44 1nzaA1 LYS 72 HG3 -0.07 0.12 0.10 -0.04 1.46 1.57 1nzaA1 LYS 72 HD2 -0.05 -0.03 -0.06 -0.04 1.69 1.51 1nzaA1 LYS 72 HD3 -0.03 -0.02 0.02 -0.04 1.68 1.61 1nzaA1 LYS 72 HE2 -0.04 0.02 0.02 -0.04 2.99 2.94 1nzaA1 LYS 72 HE3 -0.08 -0.03 -0.03 -0.04 2.99 2.82 1nzaA1 ALA 73 H -0.01 0.32 -0.37 -0.55 8.40 7.78 1nzaA1 ALA 73 HA 0.00 0.02 0.42 -0.75 4.34 4.02 1nzaA1 ALA 73 HB3 -0.01 -0.00 0.09 -0.04 1.41 1.44 1nzaA1 LEU 74 H -0.00 0.47 -0.03 -0.55 8.37 8.26 1nzaA1 LEU 74 HA -0.02 0.02 0.50 -0.75 4.35 4.10 1nzaA1 LEU 74 HB2 -0.01 0.04 0.10 -0.04 1.64 1.73 1nzaA1 LEU 74 HB3 -0.03 -0.14 -0.04 -0.04 1.64 1.39 1nzaA1 LEU 74 HG -0.02 0.12 0.04 -0.04 1.64 1.74 1nzaA1 LEU 74 HD13 -0.02 -0.03 -0.11 -0.04 0.93 0.73 1nzaA1 LEU 74 HD23 -0.02 -0.02 -0.05 -0.04 0.89 0.75 1nzaA1 HIS 75 H 0.08 0.77 -0.03 -0.55 8.41 8.68 1nzaA1 HIS 75 HA -0.10 -0.10 0.44 -0.75 4.63 4.11 1nzaA1 HIS 75 HB2 -0.06 0.11 0.11 -0.04 3.26 3.39 1nzaA1 HIS 75 HB3 -0.04 0.14 0.06 -0.04 3.20 3.32 1nzaA1 HIS 75 HD2 -0.06 -0.01 -0.01 -0.04 6.97 6.84 1nzaA1 HIS 75 HE1 -0.23 -0.07 0.03 -0.04 7.75 7.43 1nzaA1 PRO 76 HA 0.01 0.18 0.46 -0.51 4.44 4.58 1nzaA1 PRO 76 HB2 -0.11 -0.03 0.03 -0.04 2.28 2.13 1nzaA1 PRO 76 HB3 -0.13 0.02 0.13 -0.04 2.02 2.00 1nzaA1 PRO 76 HG2 -0.93 -0.02 0.10 -0.04 2.03 1.13 1nzaA1 PRO 76 HG3 -0.48 -0.07 0.11 -0.04 2.03 1.54 1nzaA1 PRO 76 HD2 -0.94 0.01 0.27 -0.04 3.68 2.97 1nzaA1 PRO 76 HD3 -0.32 0.17 0.25 -0.04 3.65 3.71 1nzaA1 TYR 77 H 0.45 0.05 -0.22 -0.55 8.29 8.02 1nzaA1 TYR 77 HA 0.04 0.12 0.76 -0.75 4.56 4.73 1nzaA1 TYR 77 HB2 0.04 0.01 -0.06 -0.04 3.06 3.01 1nzaA1 TYR 77 HB3 -0.03 -0.06 -0.07 -0.04 2.98 2.78 1nzaA1 TYR 77 HD2 0.03 0.11 -0.28 -0.04 7.15 6.97 1nzaA1 TYR 77 HE2 -0.01 0.01 -0.06 -0.04 6.85 6.75 1nzaA1 THR 78 H 0.11 0.06 0.11 -0.55 8.28 8.01 1nzaA1 THR 78 HA 0.05 0.19 0.36 -0.75 4.39 4.23 1nzaA1 THR 78 HB 0.04 0.02 0.00 -0.04 4.32 4.34 1nzaA1 THR 78 HG23 0.06 0.01 0.06 -0.04 1.22 1.31 1nzaA1 VAL 79 H 0.01 0.00 -0.18 -0.55 8.24 7.53 1nzaA1 VAL 79 HA -0.03 0.29 0.91 -0.75 4.13 4.55 1nzaA1 VAL 79 HB 0.00 -0.08 0.14 -0.04 2.12 2.14 1nzaA1 VAL 79 HG13 -0.01 0.00 -0.04 -0.04 0.97 0.88 1nzaA1 VAL 79 HG23 0.03 -0.01 -0.10 -0.04 0.95 0.83 1nzaA1 PRO 80 HA -0.32 -0.04 0.44 -0.51 4.44 4.01 1nzaA1 PRO 80 HB2 -0.50 0.05 -0.10 -0.04 2.28 1.68 1nzaA1 PRO 80 HB3 -1.26 0.01 -0.00 -0.04 2.02 0.73 1nzaA1 PRO 80 HG2 -0.15 -0.04 -0.07 -0.04 2.03 1.73 1nzaA1 PRO 80 HG3 -0.17 0.11 -0.08 -0.04 2.03 1.84 1nzaA1 PRO 80 HD2 -0.08 0.13 0.13 -0.04 3.68 3.81 1nzaA1 PRO 80 HD3 -0.12 0.45 -0.34 -0.04 3.65 3.61 1nzaA1 GLU 81 H -0.14 0.08 0.17 -0.55 8.60 8.17 1nzaA1 GLU 81 HA -0.05 0.10 0.54 -0.75 4.29 4.13 1nzaA1 GLU 81 HB2 -0.07 0.03 0.09 -0.04 2.09 2.09 1nzaA1 GLU 81 HB3 -0.04 -0.16 0.22 -0.04 1.99 1.97 1nzaA1 GLU 81 HG2 0.00 0.10 -0.39 -0.04 2.34 2.01 1nzaA1 GLU 81 HG3 -0.01 0.02 -0.06 -0.04 2.34 2.24 1nzaA1 ILE 82 H 0.01 0.22 0.08 -0.55 8.25 8.01 1nzaA1 ILE 82 HA 0.05 0.28 0.78 -0.75 4.18 4.54 1nzaA1 ILE 82 HB 0.05 -0.02 0.14 -0.04 1.89 2.01 1nzaA1 ILE 82 HG12 -0.03 0.07 -0.24 -0.04 1.49 1.26 1nzaA1 ILE 82 HG13 -0.06 0.08 -0.70 -0.04 1.21 0.49 1nzaA1 ILE 82 HG23 0.07 -0.02 -0.14 -0.04 0.93 0.79 1nzaA1 ILE 82 HD13 -0.09 -0.01 -0.08 -0.04 0.88 0.65 1nzaA1 VAL 83 H 0.07 0.56 0.22 -0.55 8.24 8.54 1nzaA1 VAL 83 HA 0.07 0.20 1.03 -0.75 4.13 4.67 1nzaA1 VAL 83 HB 0.01 0.05 0.02 -0.04 2.12 2.15 1nzaA1 VAL 83 HG13 0.02 -0.01 -0.15 -0.04 0.97 0.79 1nzaA1 VAL 83 HG23 0.02 0.01 0.01 -0.04 0.95 0.94 1nzaA1 ALA 84 H -0.10 0.20 0.14 -0.55 8.40 8.09 1nzaA1 ALA 84 HA -0.04 0.18 0.92 -0.75 4.34 4.65 1nzaA1 ALA 84 HB3 -0.42 0.01 -0.08 -0.04 1.41 0.87 1nzaA1 LEU 85 H -0.03 0.65 0.28 -0.55 8.37 8.73 1nzaA1 LEU 85 HA -0.03 0.17 0.85 -0.75 4.35 4.58 1nzaA1 LEU 85 HB2 -0.00 -0.04 0.15 -0.04 1.64 1.71 1nzaA1 LEU 85 HB3 -0.01 0.03 0.06 -0.04 1.64 1.68 1nzaA1 LEU 85 HG -0.00 0.06 -0.04 -0.04 1.64 1.61 1nzaA1 LEU 85 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.85 1nzaA1 LEU 85 HD23 -0.01 0.02 -0.13 -0.04 0.89 0.72 1nzaA1 PRO 86 HA -0.03 0.16 0.58 -0.51 4.44 4.65 1nzaA1 PRO 86 HB2 -0.02 0.07 -0.08 -0.04 2.28 2.21 1nzaA1 PRO 86 HB3 -0.04 0.03 0.04 -0.04 2.02 2.01 1nzaA1 PRO 86 HG2 -0.01 -0.02 0.09 -0.04 2.03 2.04 1nzaA1 PRO 86 HG3 -0.02 0.03 0.06 -0.04 2.03 2.07 1nzaA1 PRO 86 HD2 -0.02 0.05 0.23 -0.04 3.68 3.90 1nzaA1 PRO 86 HD3 -0.04 0.18 0.19 -0.04 3.65 3.95 1nzaA1 ILE 87 H 0.00 0.61 0.24 -0.55 8.25 8.55 1nzaA1 ILE 87 HA 0.02 0.05 0.74 -0.75 4.18 4.24 1nzaA1 ILE 87 HB 0.03 0.08 0.02 -0.04 1.89 1.98 1nzaA1 ILE 87 HG12 0.05 -0.00 -0.12 -0.04 1.49 1.38 1nzaA1 ILE 87 HG13 0.03 -0.01 -0.25 -0.04 1.21 0.94 1nzaA1 ILE 87 HG23 0.05 -0.02 -0.22 -0.04 0.93 0.71 1nzaA1 ILE 87 HD13 0.08 -0.02 -0.24 -0.04 0.88 0.67 1nzaA1 ALA 88 H 0.01 0.17 0.12 -0.55 8.40 8.16 1nzaA1 ALA 88 HA 0.01 0.12 0.48 -0.75 4.34 4.19 1nzaA1 ALA 88 HB3 0.01 -0.00 0.07 -0.04 1.41 1.44 1nzaA1 GLU 89 H 0.02 0.21 0.04 -0.55 8.60 8.34 1nzaA1 GLU 89 HA 0.03 0.13 0.34 -0.75 4.29 4.04 1nzaA1 GLU 89 HB2 0.02 -0.08 0.13 -0.04 2.09 2.12 1nzaA1 GLU 89 HB3 0.02 0.21 0.02 -0.04 1.99 2.19 1nzaA1 GLU 89 HG2 0.01 -0.07 -0.25 -0.04 2.34 1.98 1nzaA1 GLU 89 HG3 0.02 -0.02 -0.22 -0.04 2.34 2.08 1nzaA1 GLY 90 H 0.04 0.30 0.15 -0.55 8.43 8.38 1nzaA1 GLY 90 HA2 0.03 0.08 0.30 -0.51 4.01 3.92 1nzaA1 GLY 90 HA3 0.08 0.11 0.39 -0.51 4.01 4.08 1nzaA1 ASN 91 H 0.06 0.19 0.11 -0.55 8.53 8.35 1nzaA1 ASN 91 HA 0.05 0.09 0.52 -0.75 4.76 4.66 1nzaA1 ASN 91 HB2 0.01 0.11 0.16 -0.04 2.88 3.12 1nzaA1 ASN 91 HB3 0.12 -0.01 0.21 -0.04 2.79 3.08 1nzaA1 ASN 91 HD21 0.04 0.08 -0.01 -0.04 7.03 7.10 1nzaA1 ASN 91 HD22 0.04 0.08 0.03 -0.04 7.74 7.85 1nzaA1 ARG 92 H 0.05 0.23 0.30 -0.55 8.46 8.49 1nzaA1 ARG 92 HA 0.06 0.10 0.34 -0.75 4.34 4.10 1nzaA1 ARG 92 HB2 0.04 -0.05 0.14 -0.04 1.90 2.00 1nzaA1 ARG 92 HB3 0.04 0.06 0.05 -0.04 1.80 1.91 1nzaA1 ARG 92 HG2 0.03 0.05 0.12 -0.04 1.67 1.83 1nzaA1 ARG 92 HG3 0.03 0.00 0.22 -0.04 1.67 1.88 1nzaA1 ARG 92 HD2 0.02 -0.02 0.06 -0.04 3.22 3.24 1nzaA1 ARG 92 HD3 0.02 0.03 0.04 -0.04 3.22 3.27 1nzaA1 GLU 93 H 0.07 0.10 -0.13 -0.55 8.60 8.09 1nzaA1 GLU 93 HA 0.07 0.12 0.47 -0.75 4.29 4.20 1nzaA1 GLU 93 HB2 0.06 -0.02 0.04 -0.04 2.09 2.13 1nzaA1 GLU 93 HB3 0.06 0.07 0.04 -0.04 1.99 2.12 1nzaA1 GLU 93 HG2 0.04 0.05 0.02 -0.04 2.34 2.41 1nzaA1 GLU 93 HG3 0.04 -0.07 0.05 -0.04 2.34 2.31 1nzaA1 TYR 94 H 0.20 0.12 -0.34 -0.55 8.29 7.72 1nzaA1 TYR 94 HA 0.12 0.11 0.47 -0.75 4.56 4.51 1nzaA1 TYR 94 HB2 0.01 -0.05 0.08 -0.04 3.06 3.07 1nzaA1 TYR 94 HB3 0.07 0.09 0.13 -0.04 2.98 3.23 1nzaA1 TYR 94 HD2 -0.02 -0.01 -0.08 -0.04 7.15 7.00 1nzaA1 TYR 94 HE2 -0.05 0.03 -0.06 -0.04 6.85 6.73 1nzaA1 LEU 95 H 0.18 0.53 -0.09 -0.55 8.37 8.45 1nzaA1 LEU 95 HA 0.01 0.06 0.38 -0.75 4.35 4.05 1nzaA1 LEU 95 HB2 0.07 0.08 0.01 -0.04 1.64 1.76 1nzaA1 LEU 95 HB3 0.04 0.02 -0.04 -0.04 1.64 1.62 1nzaA1 LEU 95 HG 0.17 0.01 -0.23 -0.04 1.64 1.55 1nzaA1 LEU 95 HD13 0.07 0.00 -0.26 -0.04 0.93 0.70 1nzaA1 LEU 95 HD23 0.15 0.01 -0.13 -0.04 0.89 0.87 1nzaA1 ASP 96 H 0.07 0.40 -0.29 -0.55 8.40 8.04 1nzaA1 ASP 96 HA 0.00 0.05 0.46 -0.75 4.63 4.39 1nzaA1 ASP 96 HB2 0.04 0.04 0.11 -0.04 2.71 2.86 1nzaA1 ASP 96 HB3 0.07 0.07 0.12 -0.04 2.70 2.93 1nzaA1 TRP 97 H 0.19 0.40 -0.20 -0.55 7.97 7.82 1nzaA1 TRP 97 HA -0.07 0.02 0.36 -0.75 4.62 4.18 1nzaA1 TRP 97 HB2 -0.06 -0.02 0.13 -0.04 3.23 3.24 1nzaA1 TRP 97 HB3 -0.21 0.14 0.19 -0.04 3.23 3.31 1nzaA1 TRP 97 HD1 -0.03 -0.02 0.02 -0.04 7.22 7.14 1nzaA1 TRP 97 HE1 -0.02 0.01 -0.00 -0.04 10.20 10.15 1nzaA1 TRP 97 HE3 -0.79 0.12 -0.07 -0.04 7.59 6.81 1nzaA1 TRP 97 HZ2 -0.01 0.05 0.02 -0.04 7.44 7.47 1nzaA1 TRP 97 HZ3 -0.21 -0.07 -0.12 -0.04 7.13 6.69 1nzaA1 TRP 97 HH2 0.02 0.04 -0.21 -0.04 7.19 7.00 1nzaA1 LEU 98 H -0.06 0.32 -0.43 -0.55 8.37 7.66 1nzaA1 LEU 98 HA -0.76 0.01 0.32 -0.75 4.35 3.17 1nzaA1 LEU 98 HB2 -0.24 0.03 0.06 -0.04 1.64 1.44 1nzaA1 LEU 98 HB3 -0.12 0.17 0.12 -0.04 1.64 1.77 1nzaA1 LEU 98 HG -0.17 -0.05 -0.09 -0.04 1.64 1.29 1nzaA1 LEU 98 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.84 1nzaA1 LEU 98 HD23 -0.10 0.01 -0.36 -0.04 0.89 0.40 1nzaA1 ARG 99 H -0.13 0.47 -0.10 -0.55 8.46 8.15 1nzaA1 ARG 99 HA -0.13 0.02 0.44 -0.75 4.34 3.91 1nzaA1 ARG 99 HB2 -0.07 0.03 0.17 -0.04 1.90 2.00 1nzaA1 ARG 99 HB3 -0.07 -0.01 0.02 -0.04 1.80 1.69 1nzaA1 ARG 99 HG2 -0.05 -0.06 -0.02 -0.04 1.67 1.49 1nzaA1 ARG 99 HG3 -0.05 0.19 0.07 -0.04 1.67 1.84 1nzaA1 ARG 99 HD2 -0.04 -0.01 -0.02 -0.04 3.22 3.12 1nzaA1 ARG 99 HD3 -0.02 -0.05 -0.03 -0.04 3.22 3.08 1nzaA1 GLU 100 H -0.14 0.75 -0.02 -0.55 8.60 8.65 1nzaA1 GLU 100 HA -0.10 -0.02 0.36 -0.75 4.29 3.78 1nzaA1 GLU 100 HB2 -0.05 -0.09 0.08 -0.04 2.09 1.98 1nzaA1 GLU 100 HB3 -0.12 0.06 0.14 -0.04 1.99 2.02 1nzaA1 GLU 100 HG2 -0.10 0.07 -0.29 -0.04 2.34 1.98 1nzaA1 GLU 100 HG3 -0.05 -0.04 0.04 -0.04 2.34 2.24 1nzaA1 ASN 101 H -0.41 0.31 -0.59 -0.55 8.53 7.30 1nzaA1 ASN 101 HA -0.21 0.14 0.86 -0.75 4.76 4.80 1nzaA1 ASN 101 HB2 -0.88 0.06 0.09 -0.04 2.88 2.11 1nzaA1 ASN 101 HB3 -0.38 -0.02 0.20 -0.04 2.79 2.55 1nzaA1 ASN 101 HD21 -0.24 -0.15 -0.01 -0.04 7.03 6.59 1nzaA1 ASN 101 HD22 -1.75 0.36 0.06 -0.04 7.74 6.37 1nzaA1 THR 102 H -0.19 0.57 -0.23 -0.55 8.28 7.87 1nzaA1 THR 102 HA -0.12 0.20 0.78 -0.75 4.39 4.50 1nzaA1 THR 102 HB -0.12 0.00 0.07 -0.04 4.32 4.23 1nzaA1 THR 102 HG23 -0.03 -0.07 -0.18 -0.04 1.22 0.90 1nzaA1 GLY 103 H -0.04 0.86 0.26 -0.55 8.43 8.97 1nzaA1 GLY 103 HA2 -0.06 0.20 0.77 -0.51 4.01 4.41 1nzaA1 GLY 103 HA3 -0.02 0.06 0.18 -0.51 4.01 3.71