============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. HIS 14 0.900 111.715 -0.568 66.978 -99.200 -91.000 PHE 19 1.000 111.879 -10.540 68.108 -99.200 -91.000 TYR 20 0.840 114.671 -2.283 63.711 -99.200 -91.000 HIS 21 0.900 117.520 -5.829 58.027 -99.200 -91.000 PHE 24 1.000 114.953 3.421 50.311 -99.200 -91.000 HIS 34 0.900 114.022 12.991 49.048 -99.200 -91.000 TYR 39 0.840 110.831 -7.000 54.825 -99.200 -91.000 TYR 40 0.840 107.368 -3.571 64.732 -99.200 -91.000 HIS 49 0.900 105.840 -2.441 75.423 -99.200 -91.000 TRP 50 1.040 100.181 3.254 74.474 -99.200 -91.000 TRP6 50 1.020 98.794 4.059 72.728 -99.200 -91.000 HIS 51 0.900 106.015 3.403 68.656 -99.200 -91.000 TRP 60 1.040 102.371 1.178 61.809 -99.200 -91.000 TRP6 60 1.020 102.821 -0.652 63.235 -99.200 -91.000 HIS 61 0.900 103.018 0.233 53.829 -99.200 -91.000 TYR 62 0.840 98.405 -8.861 56.546 -99.200 -91.000 TYR 63 0.840 105.034 -5.789 53.955 -99.200 -91.000 HIS 71 0.900 95.196 -0.469 70.292 -99.200 -91.000 PHE 82 1.000 92.274 1.494 60.172 -99.200 -91.000 TRP 103 1.040 101.358 9.985 72.637 -99.200 -91.000 TRP6 103 1.020 103.396 9.211 73.551 -99.200 -91.000 PHE 112 1.000 103.530 -14.957 61.497 -99.200 -91.000 PHE 123 1.000 112.617 5.572 63.766 -99.200 -91.000 PHE 125 1.000 116.132 3.947 66.970 -99.200 -91.000 PHE 128 1.000 111.295 5.152 69.595 -99.200 -91.000 TRP 134 1.040 100.879 7.675 79.309 -99.200 -91.000 TRP6 134 1.020 100.424 7.673 76.982 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1znpB1 SER 6 HA -0.03 -0.03 0.18 -0.75 4.49 3.86 1znpB1 SER 6 HB2 -0.03 0.05 0.04 -0.04 3.95 3.96 1znpB1 SER 6 HB3 -0.05 0.07 0.06 -0.04 3.93 3.96 1znpB1 ALA 7 H -0.26 0.13 0.06 -0.55 8.40 7.79 1znpB1 ALA 7 HA -0.73 0.10 0.28 -0.75 4.34 3.24 1znpB1 ALA 7 HB3 -0.24 0.01 0.03 -0.04 1.41 1.18 1znpB1 GLN 8 H -0.16 0.13 -0.08 -0.55 8.47 7.82 1znpB1 GLN 8 HA -0.21 0.08 0.33 -0.75 4.36 3.81 1znpB1 GLN 8 HB2 -0.10 -0.02 0.00 -0.04 2.15 1.99 1znpB1 GLN 8 HB3 -0.11 0.07 -0.03 -0.04 2.02 1.91 1znpB1 GLN 8 HG2 -0.13 0.04 0.04 -0.04 2.40 2.31 1znpB1 GLN 8 HG3 -0.09 -0.06 0.06 -0.04 2.39 2.26 1znpB1 GLN 8 HE21 -0.03 0.03 0.00 -0.04 6.97 6.93 1znpB1 GLN 8 HE22 -0.04 -0.04 0.01 -0.04 7.69 7.58 1znpB1 ALA 9 H -0.16 0.25 -0.51 -0.55 8.40 7.44 1znpB1 ALA 9 HA -0.11 0.06 0.48 -0.75 4.34 4.02 1znpB1 ALA 9 HB3 -0.10 0.07 0.04 -0.04 1.41 1.38 1znpB1 ILE 10 H -0.22 0.50 -0.08 -0.55 8.25 7.89 1znpB1 ILE 10 HA -0.16 0.07 0.48 -0.75 4.18 3.81 1znpB1 ILE 10 HB -0.31 0.18 0.17 -0.04 1.89 1.89 1znpB1 ILE 10 HG12 -0.16 -0.02 -0.04 -0.04 1.49 1.23 1znpB1 ILE 10 HG13 -0.24 0.10 -0.06 -0.04 1.21 0.98 1znpB1 ILE 10 HG23 -0.17 -0.02 -0.19 -0.04 0.93 0.51 1znpB1 ILE 10 HD13 -0.44 -0.03 -0.15 -0.04 0.88 0.22 1znpB1 ILE 11 H -0.21 0.43 -0.13 -0.55 8.25 7.80 1znpB1 ILE 11 HA -0.14 0.03 0.33 -0.75 4.18 3.65 1znpB1 ILE 11 HB -0.25 0.12 0.05 -0.04 1.89 1.77 1znpB1 ILE 11 HG12 -0.23 -0.01 -0.12 -0.04 1.49 1.08 1znpB1 ILE 11 HG13 -0.27 0.08 -0.15 -0.04 1.21 0.82 1znpB1 ILE 11 HG23 -0.31 -0.01 -0.15 -0.04 0.93 0.42 1znpB1 ILE 11 HD13 -0.82 -0.01 -0.14 -0.04 0.88 -0.12 1znpB1 ARG 12 H -0.15 0.25 -0.33 -0.55 8.46 7.67 1znpB1 ARG 12 HA -0.11 0.12 0.53 -0.75 4.34 4.13 1znpB1 ARG 12 HB2 -0.10 0.00 0.09 -0.04 1.90 1.86 1znpB1 ARG 12 HB3 -0.10 0.04 0.16 -0.04 1.80 1.86 1znpB1 ARG 12 HG2 -0.08 0.05 -0.44 -0.04 1.67 1.15 1znpB1 ARG 12 HG3 -0.07 -0.02 -0.01 -0.04 1.67 1.53 1znpB1 ARG 12 HD2 -0.07 0.01 -0.02 -0.04 3.22 3.09 1znpB1 ARG 12 HD3 -0.06 -0.02 -0.05 -0.04 3.22 3.06 1znpB1 GLU 13 H -0.12 0.43 -0.12 -0.55 8.60 8.25 1znpB1 GLU 13 HA -0.09 0.03 0.39 -0.75 4.29 3.86 1znpB1 GLU 13 HB2 -0.10 0.04 0.16 -0.04 2.09 2.16 1znpB1 GLU 13 HB3 -0.13 0.02 0.16 -0.04 1.99 1.99 1znpB1 GLU 13 HG2 -0.10 -0.05 -0.03 -0.04 2.34 2.12 1znpB1 GLU 13 HG3 -0.11 0.02 -0.19 -0.04 2.34 2.03 1znpB1 LEU 14 H -0.14 0.27 -0.39 -0.55 8.37 7.56 1znpB1 LEU 14 HA -0.15 0.15 0.73 -0.75 4.35 4.33 1znpB1 LEU 14 HB2 -0.15 0.06 -0.02 -0.04 1.64 1.49 1znpB1 LEU 14 HB3 -0.15 -0.05 -0.02 -0.04 1.64 1.39 1znpB1 LEU 14 HG -0.24 0.03 -0.06 -0.04 1.64 1.33 1znpB1 LEU 14 HD13 -0.65 -0.03 -0.07 -0.04 0.93 0.15 1znpB1 LEU 14 HD23 -0.32 0.02 -0.10 -0.04 0.89 0.45 1znpB1 GLY 15 H -0.14 0.09 -0.47 -0.55 8.43 7.36 1znpB1 GLY 15 HA2 -0.12 0.05 0.31 -0.51 4.01 3.74 1znpB1 GLY 15 HA3 -0.23 0.00 0.40 -0.51 4.01 3.66 1znpB1 LEU 16 H -0.08 0.29 0.04 -0.55 8.37 8.08 1znpB1 LEU 16 HA 0.07 0.19 0.17 -0.75 4.35 4.03 1znpB1 LEU 16 HB2 -0.04 -0.09 0.07 -0.04 1.64 1.55 1znpB1 LEU 16 HB3 0.17 -0.08 -0.23 -0.04 1.64 1.46 1znpB1 LEU 16 HG 0.19 0.02 -0.45 -0.04 1.64 1.36 1znpB1 LEU 16 HD13 0.07 0.00 -0.35 -0.04 0.93 0.61 1znpB1 LEU 16 HD23 0.02 -0.02 -0.26 -0.04 0.89 0.59 1znpB1 GLU 17 H 0.15 0.69 0.42 -0.55 8.60 9.32 1znpB1 GLU 17 HA 0.22 0.14 0.82 -0.75 4.29 4.71 1znpB1 GLU 17 HB2 0.05 0.04 0.13 -0.04 2.09 2.26 1znpB1 GLU 17 HB3 0.14 0.05 0.04 -0.04 1.99 2.18 1znpB1 GLU 17 HG2 0.08 -0.04 0.07 -0.04 2.34 2.41 1znpB1 GLU 17 HG3 0.04 0.12 -0.20 -0.04 2.34 2.25 1znpB1 PRO 18 HA -0.18 0.23 0.51 -0.51 4.44 4.48 1znpB1 PRO 18 HB2 0.05 -0.01 0.03 -0.04 2.28 2.32 1znpB1 PRO 18 HB3 -0.04 0.04 0.06 -0.04 2.02 2.04 1znpB1 PRO 18 HG2 0.13 0.01 0.08 -0.04 2.03 2.21 1znpB1 PRO 18 HG3 0.30 0.01 0.08 -0.04 2.03 2.37 1znpB1 PRO 18 HD2 0.15 0.10 0.19 -0.04 3.68 4.08 1znpB1 PRO 18 HD3 0.27 0.13 0.23 -0.04 3.65 4.24 1znpB1 HIS 19 H 0.06 0.63 0.15 -0.55 8.41 8.70 1znpB1 HIS 19 HA -0.04 0.17 0.76 -0.75 4.63 4.77 1znpB1 HIS 19 HB2 0.07 -0.05 -0.13 -0.04 3.26 3.12 1znpB1 HIS 19 HB3 0.07 0.33 -0.07 -0.04 3.20 3.50 1znpB1 HIS 19 HD2 -1.52 -0.03 -0.09 -0.04 6.97 5.29 1znpB1 HIS 19 HE1 -0.58 0.03 -0.07 -0.04 7.75 7.09 1znpB1 PRO 20 HA -0.02 0.08 0.39 -0.51 4.44 4.38 1znpB1 PRO 20 HB2 -0.07 0.00 0.02 -0.04 2.28 2.20 1znpB1 PRO 20 HB3 0.00 0.04 0.06 -0.04 2.02 2.08 1znpB1 PRO 20 HG2 -0.52 0.01 0.06 -0.04 2.03 1.53 1znpB1 PRO 20 HG3 -0.29 0.05 0.06 -0.04 2.03 1.80 1znpB1 PRO 20 HD2 -1.68 0.06 0.17 -0.04 3.68 2.19 1znpB1 PRO 20 HD3 -0.45 0.23 0.20 -0.04 3.65 3.59 1znpB1 GLU 21 H 0.71 0.06 -0.32 -0.55 8.60 8.51 1znpB1 GLU 21 HA 0.22 0.18 0.60 -0.75 4.29 4.53 1znpB1 GLU 21 HB2 0.06 0.08 0.10 -0.04 2.09 2.28 1znpB1 GLU 21 HB3 0.18 -0.03 -0.03 -0.04 1.99 2.06 1znpB1 GLU 21 HG2 -0.39 -0.08 -0.10 -0.04 2.34 1.72 1znpB1 GLU 21 HG3 -0.04 0.05 -0.30 -0.04 2.34 2.02 1znpB1 GLY 22 H 0.16 0.42 -0.36 -0.55 8.43 8.10 1znpB1 GLY 22 HA2 0.03 -0.03 0.34 -0.51 4.01 3.84 1znpB1 GLY 22 HA3 0.17 0.38 0.93 -0.51 4.01 4.99 1znpB1 GLY 23 H -0.14 0.02 0.09 -0.55 8.43 7.86 1znpB1 GLY 23 HA2 -0.24 -0.02 0.39 -0.51 4.01 3.63 1znpB1 GLY 23 HA3 -0.20 0.13 0.43 -0.51 4.01 3.86 1znpB1 PHE 24 H 0.03 0.51 0.33 -0.55 8.34 8.66 1znpB1 PHE 24 HA 0.22 0.28 0.82 -0.75 4.62 5.18 1znpB1 PHE 24 HB2 0.03 -0.08 -0.07 -0.04 3.15 2.99 1znpB1 PHE 24 HB3 0.08 0.02 -0.31 -0.04 3.06 2.81 1znpB1 PHE 24 HD2 0.03 0.03 -0.24 -0.04 7.28 7.06 1znpB1 PHE 24 HE2 0.03 -0.01 -0.07 -0.04 7.38 7.29 1znpB1 PHE 24 HZ 0.03 -0.01 -0.05 -0.04 7.32 7.24 1znpB1 TYR 25 H 0.52 0.88 0.35 -0.55 8.29 9.49 1znpB1 TYR 25 HA 0.26 0.22 0.86 -0.75 4.56 5.14 1znpB1 TYR 25 HB2 0.20 0.12 0.17 -0.04 3.06 3.51 1znpB1 TYR 25 HB3 0.40 -0.06 -0.26 -0.04 2.98 3.02 1znpB1 TYR 25 HD2 0.08 0.10 -0.13 -0.04 7.15 7.16 1znpB1 TYR 25 HE2 -0.06 0.05 -0.07 -0.04 6.85 6.72 1znpB1 HIS 26 H 0.13 0.41 0.25 -0.55 8.41 8.65 1znpB1 HIS 26 HA -0.53 0.09 0.61 -0.75 4.63 4.05 1znpB1 HIS 26 HB2 -0.07 0.19 -0.26 -0.04 3.26 3.09 1znpB1 HIS 26 HB3 0.07 -0.12 -0.05 -0.04 3.20 3.06 1znpB1 HIS 26 HD2 0.12 -0.14 -0.20 -0.04 6.97 6.71 1znpB1 HIS 26 HE1 -0.03 -0.08 0.03 -0.04 7.75 7.63 1znpB1 GLN 27 H -0.59 0.18 0.16 -0.55 8.47 7.67 1znpB1 GLN 27 HA -0.15 0.12 0.89 -0.75 4.36 4.46 1znpB1 GLN 27 HB2 -0.04 -0.02 0.13 -0.04 2.15 2.19 1znpB1 GLN 27 HB3 -0.19 0.01 0.20 -0.04 2.02 1.99 1znpB1 GLN 27 HG2 -0.09 -0.05 -0.16 -0.04 2.40 2.05 1znpB1 GLN 27 HG3 -0.07 0.14 0.19 -0.04 2.39 2.61 1znpB1 GLN 27 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.92 1znpB1 GLN 27 HE22 -0.05 -0.01 -0.00 -0.04 7.69 7.59 1znpB1 THR 28 H -0.11 0.33 0.31 -0.55 8.28 8.26 1znpB1 THR 28 HA -0.05 0.21 0.79 -0.75 4.39 4.59 1znpB1 THR 28 HB -0.01 -0.02 0.10 -0.04 4.32 4.35 1znpB1 THR 28 HG23 0.04 0.04 -0.07 -0.04 1.22 1.18 1znpB1 PHE 29 H 0.01 0.24 0.09 -0.55 8.34 8.14 1znpB1 PHE 29 HA -0.04 0.09 0.55 -0.75 4.62 4.46 1znpB1 PHE 29 HB2 -0.06 0.22 -0.23 -0.04 3.15 3.05 1znpB1 PHE 29 HB3 -0.07 -0.12 -0.10 -0.04 3.06 2.73 1znpB1 PHE 29 HD2 -0.03 0.01 -0.15 -0.04 7.28 7.08 1znpB1 PHE 29 HE2 0.00 -0.02 -0.10 -0.04 7.38 7.23 1znpB1 PHE 29 HZ 0.01 -0.06 -0.00 -0.04 7.32 7.23 1znpB1 ARG 30 H -0.51 0.25 0.06 -0.55 8.46 7.71 1znpB1 ARG 30 HA -0.45 0.25 0.91 -0.75 4.34 4.31 1znpB1 ARG 30 HB2 -0.16 -0.03 0.02 -0.04 1.90 1.69 1znpB1 ARG 30 HB3 -0.19 -0.08 0.12 -0.04 1.80 1.61 1znpB1 ARG 30 HG2 -0.19 0.10 -0.22 -0.04 1.67 1.32 1znpB1 ARG 30 HG3 -0.16 0.18 0.11 -0.04 1.67 1.77 1znpB1 ARG 30 HD2 -0.08 -0.13 -0.01 -0.04 3.22 2.96 1znpB1 ARG 30 HD3 -0.08 0.21 0.01 -0.04 3.22 3.33 1znpB1 ASP 31 H -0.76 0.57 0.28 -0.55 8.40 7.95 1znpB1 ASP 31 HA -0.37 -0.05 0.48 -0.75 4.63 3.94 1znpB1 ASP 31 HB2 -0.01 0.07 0.23 -0.04 2.71 2.96 1znpB1 ASP 31 HB3 -0.07 -0.11 0.30 -0.04 2.70 2.78 1znpB1 LYS 32 H -0.04 0.05 0.26 -0.55 8.42 8.14 1znpB1 LYS 32 HA -0.09 0.23 0.51 -0.75 4.32 4.21 1znpB1 LYS 32 HB2 -0.01 -0.08 0.12 -0.04 1.87 1.87 1znpB1 LYS 32 HB3 -0.03 -0.02 0.10 -0.04 1.79 1.80 1znpB1 LYS 32 HG2 -0.02 0.02 0.12 -0.04 1.46 1.53 1znpB1 LYS 32 HG3 -0.01 -0.04 0.06 -0.04 1.46 1.44 1znpB1 LYS 32 HD2 -0.03 -0.04 0.03 -0.04 1.69 1.61 1znpB1 LYS 32 HD3 -0.05 -0.02 0.05 -0.04 1.68 1.63 1znpB1 LYS 32 HE2 -0.12 0.11 -0.32 -0.04 2.99 2.61 1znpB1 LYS 32 HE3 -0.09 0.00 0.03 -0.04 2.99 2.89 1znpB1 ALA 33 H -0.04 -0.04 -0.15 -0.55 8.40 7.62 1znpB1 ALA 33 HA -0.11 0.14 0.76 -0.75 4.34 4.37 1znpB1 ALA 33 HB3 0.01 -0.00 0.06 -0.04 1.41 1.44 1znpB1 GLY 34 H -0.26 0.06 0.15 -0.55 8.43 7.83 1znpB1 GLY 34 HA2 -0.39 0.01 0.28 -0.51 4.01 3.39 1znpB1 GLY 34 HA3 -0.89 0.12 0.61 -0.51 4.01 3.34 1znpB1 GLY 35 H -0.13 -0.02 0.05 -0.55 8.43 7.79 1znpB1 GLY 35 HA2 -0.06 0.02 0.32 -0.51 4.01 3.78 1znpB1 GLY 35 HA3 -0.07 0.09 0.40 -0.51 4.01 3.92 1znpB1 GLU 36 H -0.05 0.09 0.12 -0.55 8.60 8.21 1znpB1 GLU 36 HA -0.05 0.09 0.31 -0.75 4.29 3.89 1znpB1 GLU 36 HB2 -0.03 -0.07 0.15 -0.04 2.09 2.09 1znpB1 GLU 36 HB3 -0.03 0.07 -0.06 -0.04 1.99 1.93 1znpB1 GLU 36 HG2 -0.02 0.00 0.03 -0.04 2.34 2.31 1znpB1 GLU 36 HG3 -0.03 0.05 0.04 -0.04 2.34 2.36 1znpB1 ARG 37 H -0.05 -0.03 -0.21 -0.55 8.46 7.61 1znpB1 ARG 37 HA -0.05 0.03 0.33 -0.75 4.34 3.89 1znpB1 ARG 37 HB2 -0.05 0.01 -0.02 -0.04 1.90 1.80 1znpB1 ARG 37 HB3 -0.05 0.17 -0.12 -0.04 1.80 1.76 1znpB1 ARG 37 HG2 -0.06 -0.02 -0.09 -0.04 1.67 1.46 1znpB1 ARG 37 HG3 -0.05 -0.16 -0.02 -0.04 1.67 1.40 1znpB1 ARG 37 HD2 -0.05 -0.09 -0.08 -0.04 3.22 2.95 1znpB1 ARG 37 HD3 -0.04 -0.03 -0.07 -0.04 3.22 3.04 1znpB1 GLY 38 H -0.10 0.07 -0.55 -0.55 8.43 7.31 1znpB1 GLY 38 HA2 -0.17 0.09 -0.01 -0.51 4.01 3.42 1znpB1 GLY 38 HA3 -0.14 0.19 0.56 -0.51 4.01 4.11 1znpB1 HIS 39 H -0.13 0.41 0.30 -0.55 8.41 8.44 1znpB1 HIS 39 HA -0.00 0.01 0.46 -0.75 4.63 4.34 1znpB1 HIS 39 HB2 0.03 -0.06 0.16 -0.04 3.26 3.35 1znpB1 HIS 39 HB3 0.04 -0.02 0.01 -0.04 3.20 3.18 1znpB1 HIS 39 HD2 0.00 0.06 0.02 -0.04 6.97 7.01 1znpB1 HIS 39 HE1 0.01 -0.04 -0.07 -0.04 7.75 7.62 1znpB1 SER 40 H 0.01 0.08 0.07 -0.55 8.46 8.08 1znpB1 SER 40 HA 0.05 0.87 0.82 -0.75 4.49 5.48 1znpB1 SER 40 HB2 0.11 0.00 0.06 -0.04 3.95 4.08 1znpB1 SER 40 HB3 0.12 0.00 -0.21 -0.04 3.93 3.79 1znpB1 THR 41 H 0.06 0.54 0.42 -0.55 8.28 8.74 1znpB1 THR 41 HA -0.08 0.29 1.02 -0.75 4.39 4.87 1znpB1 THR 41 HB -0.02 0.06 0.24 -0.04 4.32 4.56 1znpB1 THR 41 HG23 -0.04 0.03 0.09 -0.04 1.22 1.26 1znpB1 ALA 42 H 0.08 0.52 0.44 -0.55 8.40 8.90 1znpB1 ALA 42 HA -0.00 0.36 1.05 -0.75 4.34 5.00 1znpB1 ALA 42 HB3 0.04 -0.02 -0.03 -0.04 1.41 1.36 1znpB1 ILE 43 H -0.09 0.31 0.35 -0.55 8.25 8.27 1znpB1 ILE 43 HA -0.07 0.12 0.97 -0.75 4.18 4.44 1znpB1 ILE 43 HB -0.13 -0.02 -0.02 -0.04 1.89 1.67 1znpB1 ILE 43 HG12 0.01 -0.04 0.01 -0.04 1.49 1.43 1znpB1 ILE 43 HG13 -0.08 -0.01 -0.70 -0.04 1.21 0.38 1znpB1 ILE 43 HG23 0.17 -0.02 -0.25 -0.04 0.93 0.79 1znpB1 ILE 43 HD13 -0.18 -0.00 -0.14 -0.04 0.88 0.52 1znpB1 TYR 44 H 0.15 0.53 0.38 -0.55 8.29 8.80 1znpB1 TYR 44 HA 0.16 0.24 0.96 -0.75 4.56 5.18 1znpB1 TYR 44 HB2 0.13 0.02 0.18 -0.04 3.06 3.35 1znpB1 TYR 44 HB3 0.12 -0.00 0.01 -0.04 2.98 3.07 1znpB1 TYR 44 HD2 0.22 0.10 0.02 -0.04 7.15 7.45 1znpB1 TYR 44 HE2 -0.09 0.01 -0.04 -0.04 6.85 6.69 1znpB1 TYR 45 H 0.26 0.76 0.32 -0.55 8.29 9.08 1znpB1 TYR 45 HA 0.13 0.28 0.94 -0.75 4.56 5.16 1znpB1 TYR 45 HB2 -0.16 -0.01 -0.35 -0.04 3.06 2.50 1znpB1 TYR 45 HB3 -0.21 -0.07 -0.17 -0.04 2.98 2.49 1znpB1 TYR 45 HD2 -0.14 -0.01 -0.19 -0.04 7.15 6.77 1znpB1 TYR 45 HE2 0.07 0.05 -0.20 -0.04 6.85 6.73 1znpB1 LEU 46 H -0.26 0.60 0.32 -0.55 8.37 8.48 1znpB1 LEU 46 HA -0.05 0.33 1.11 -0.75 4.35 4.99 1znpB1 LEU 46 HB2 0.05 -0.01 -0.19 -0.04 1.64 1.45 1znpB1 LEU 46 HB3 0.08 -0.02 0.03 -0.04 1.64 1.69 1znpB1 LEU 46 HG 0.16 0.09 -0.07 -0.04 1.64 1.79 1znpB1 LEU 46 HD13 -0.12 -0.03 -0.14 -0.04 0.93 0.60 1znpB1 LEU 46 HD23 0.07 -0.03 -0.34 -0.04 0.89 0.56 1znpB1 LEU 47 H 0.03 0.47 0.35 -0.55 8.37 8.67 1znpB1 LEU 47 HA -0.01 0.15 0.95 -0.75 4.35 4.68 1znpB1 LEU 47 HB2 0.05 -0.09 0.04 -0.04 1.64 1.61 1znpB1 LEU 47 HB3 0.04 0.18 0.13 -0.04 1.64 1.95 1znpB1 LEU 47 HG -0.28 -0.06 -0.37 -0.04 1.64 0.90 1znpB1 LEU 47 HD13 0.22 0.00 -0.24 -0.04 0.93 0.88 1znpB1 LEU 47 HD23 0.00 0.01 -0.21 -0.04 0.89 0.66 1znpB1 GLU 48 H 0.10 0.42 0.24 -0.55 8.60 8.82 1znpB1 GLU 48 HA 0.17 0.22 1.14 -0.75 4.29 5.06 1znpB1 GLU 48 HB2 0.15 -0.03 0.07 -0.04 2.09 2.25 1znpB1 GLU 48 HB3 0.12 0.03 0.19 -0.04 1.99 2.30 1znpB1 GLU 48 HG2 0.13 -0.02 0.03 -0.04 2.34 2.44 1znpB1 GLU 48 HG3 0.17 -0.07 -0.29 -0.04 2.34 2.11 1znpB1 LYS 49 H 0.10 0.42 0.34 -0.55 8.42 8.72 1znpB1 LYS 49 HA 0.05 0.09 0.39 -0.75 4.32 4.10 1znpB1 LYS 49 HB2 0.06 0.01 0.16 -0.04 1.87 2.06 1znpB1 LYS 49 HB3 0.06 -0.08 0.20 -0.04 1.79 1.93 1znpB1 LYS 49 HG2 0.04 -0.05 -0.03 -0.04 1.46 1.38 1znpB1 LYS 49 HG3 0.04 0.02 -0.12 -0.04 1.46 1.36 1znpB1 LYS 49 HD2 0.03 -0.02 -0.06 -0.04 1.69 1.60 1znpB1 LYS 49 HD3 0.03 0.12 -0.07 -0.04 1.68 1.71 1znpB1 LYS 49 HE2 0.04 -0.03 -0.22 -0.04 2.99 2.74 1znpB1 LYS 49 HE3 0.03 -0.03 -0.05 -0.04 2.99 2.89 1znpB1 GLY 50 H 0.04 0.16 0.16 -0.55 8.43 8.24 1znpB1 GLY 50 HA2 0.04 -0.01 0.37 -0.51 4.01 3.89 1znpB1 GLY 50 HA3 0.05 0.07 0.73 -0.51 4.01 4.36 1znpB1 VAL 51 H 0.07 0.18 0.03 -0.55 8.24 7.97 1znpB1 VAL 51 HA 0.08 -0.01 0.43 -0.75 4.13 3.88 1znpB1 VAL 51 HB 0.07 0.02 0.16 -0.04 2.12 2.33 1znpB1 VAL 51 HG13 0.14 -0.01 0.06 -0.04 0.97 1.12 1znpB1 VAL 51 HG23 -0.01 -0.04 0.03 -0.04 0.95 0.89 1znpB1 ARG 52 H 0.07 0.09 0.32 -0.55 8.46 8.38 1znpB1 ARG 52 HA 0.05 0.07 1.00 -0.75 4.34 4.70 1znpB1 ARG 52 HB2 -0.02 0.26 0.38 -0.04 1.90 2.48 1znpB1 ARG 52 HB3 0.01 -0.09 0.16 -0.04 1.80 1.84 1znpB1 ARG 52 HG2 -0.05 -0.07 0.07 -0.04 1.67 1.58 1znpB1 ARG 52 HG3 -0.02 0.03 0.19 -0.04 1.67 1.83 1znpB1 ARG 52 HD2 -0.39 -0.05 -0.24 -0.04 3.22 2.49 1znpB1 ARG 52 HD3 -0.23 0.15 -0.14 -0.04 3.22 2.96 1znpB1 SER 53 H 0.08 0.54 0.30 -0.55 8.46 8.84 1znpB1 SER 53 HA 0.24 0.23 0.61 -0.75 4.49 4.82 1znpB1 SER 53 HB2 0.44 -0.07 -0.03 -0.04 3.95 4.24 1znpB1 SER 53 HB3 0.19 -0.29 0.22 -0.04 3.93 4.02 1znpB1 HIS 54 H 0.37 0.61 0.34 -0.55 8.41 9.19 1znpB1 HIS 54 HA 0.05 0.03 0.70 -0.75 4.63 4.65 1znpB1 HIS 54 HB2 0.19 0.06 0.15 -0.04 3.26 3.63 1znpB1 HIS 54 HB3 0.23 0.04 0.11 -0.04 3.20 3.54 1znpB1 HIS 54 HD2 0.15 -0.06 0.06 -0.04 6.97 7.07 1znpB1 HIS 54 HE1 0.06 -0.10 0.04 -0.04 7.75 7.70 1znpB1 TRP 55 H 0.40 0.04 0.15 -0.55 7.97 8.02 1znpB1 TRP 55 HA 0.40 0.22 0.48 -0.75 4.62 4.96 1znpB1 TRP 55 HB2 0.33 0.02 0.10 -0.04 3.23 3.64 1znpB1 TRP 55 HB3 0.33 -0.02 -0.03 -0.04 3.23 3.47 1znpB1 TRP 55 HD1 0.18 0.11 0.05 -0.04 7.22 7.52 1znpB1 TRP 55 HE1 -0.12 -0.01 0.02 -0.04 10.20 10.04 1znpB1 TRP 55 HE3 0.47 0.02 -0.13 -0.04 7.59 7.90 1znpB1 TRP 55 HZ2 -0.16 -0.02 -0.11 -0.04 7.44 7.12 1znpB1 TRP 55 HZ3 0.25 0.04 -0.51 -0.04 7.13 6.87 1znpB1 TRP 55 HH2 0.08 -0.08 -0.33 -0.04 7.19 6.82 1znpB1 HIS 56 H 0.57 0.41 0.51 -0.55 8.41 9.36 1znpB1 HIS 56 HA 0.34 0.26 0.98 -0.75 4.63 5.45 1znpB1 HIS 56 HB2 -0.05 -0.09 0.12 -0.04 3.26 3.20 1znpB1 HIS 56 HB3 0.29 0.09 -0.27 -0.04 3.20 3.27 1znpB1 HIS 56 HD2 0.52 -0.08 -0.23 -0.04 6.97 7.14 1znpB1 HIS 56 HE1 0.29 -0.11 -0.21 -0.04 7.75 7.68 1znpB1 ARG 57 H -0.12 0.46 0.27 -0.55 8.46 8.52 1znpB1 ARG 57 HA -0.14 0.16 0.53 -0.75 4.34 4.13 1znpB1 ARG 57 HB2 -0.41 -0.04 -0.42 -0.04 1.90 0.98 1znpB1 ARG 57 HB3 -0.67 0.07 -0.45 -0.04 1.80 0.70 1znpB1 ARG 57 HG2 -1.02 0.04 -0.15 -0.04 1.67 0.49 1znpB1 ARG 57 HG3 -0.54 -0.08 -0.21 -0.04 1.67 0.79 1znpB1 ARG 57 HD2 -0.82 0.10 -0.18 -0.04 3.22 2.28 1znpB1 ARG 57 HD3 -2.57 -0.01 -0.23 -0.04 3.22 0.38 1znpB1 VAL 58 H -0.01 0.28 0.08 -0.55 8.24 8.04 1znpB1 VAL 58 HA 0.04 0.27 0.89 -0.75 4.13 4.58 1znpB1 VAL 58 HB 0.06 0.12 0.20 -0.04 2.12 2.45 1znpB1 VAL 58 HG13 -0.04 -0.05 -0.08 -0.04 0.97 0.76 1znpB1 VAL 58 HG23 0.33 0.00 -0.10 -0.04 0.95 1.14 1znpB1 THR 59 H -0.10 0.67 0.21 -0.55 8.28 8.51 1znpB1 THR 59 HA -0.14 0.02 0.36 -0.75 4.39 3.88 1znpB1 THR 59 HB -0.09 -0.01 0.01 -0.04 4.32 4.18 1znpB1 THR 59 HG23 -0.16 0.03 -0.06 -0.04 1.22 0.99 1znpB1 ASP 60 H -0.07 0.10 -0.17 -0.55 8.40 7.71 1znpB1 ASP 60 HA -0.04 0.24 0.99 -0.75 4.63 5.07 1znpB1 ASP 60 HB2 -0.04 -0.01 0.18 -0.04 2.71 2.80 1znpB1 ASP 60 HB3 -0.05 0.01 -0.10 -0.04 2.70 2.52 1znpB1 ALA 61 H -0.02 0.32 -0.03 -0.55 8.40 8.12 1znpB1 ALA 61 HA 0.00 0.10 0.70 -0.75 4.34 4.40 1znpB1 ALA 61 HB3 0.00 0.01 -0.12 -0.04 1.41 1.27 1znpB1 VAL 62 H 0.03 0.10 0.20 -0.55 8.24 8.02 1znpB1 VAL 62 HA 0.04 0.28 0.72 -0.75 4.13 4.42 1znpB1 VAL 62 HB 0.04 -0.07 0.14 -0.04 2.12 2.19 1znpB1 VAL 62 HG13 0.04 0.04 -0.21 -0.04 0.97 0.80 1znpB1 VAL 62 HG23 0.02 -0.03 0.03 -0.04 0.95 0.94 1znpB1 GLU 63 H 0.09 0.66 0.31 -0.55 8.60 9.11 1znpB1 GLU 63 HA 0.06 0.44 1.14 -0.75 4.29 5.19 1znpB1 GLU 63 HB2 0.11 -0.01 -0.13 -0.04 2.09 2.01 1znpB1 GLU 63 HB3 0.19 0.00 0.09 -0.04 1.99 2.24 1znpB1 GLU 63 HG2 0.03 -0.05 -0.41 -0.04 2.34 1.87 1znpB1 GLU 63 HG3 -0.07 0.05 -0.19 -0.04 2.34 2.10 1znpB1 VAL 64 H 0.05 0.64 0.32 -0.55 8.24 8.71 1znpB1 VAL 64 HA 0.04 0.18 0.96 -0.75 4.13 4.55 1znpB1 VAL 64 HB 0.08 -0.05 0.14 -0.04 2.12 2.25 1znpB1 VAL 64 HG13 -0.37 0.00 -0.23 -0.04 0.97 0.33 1znpB1 VAL 64 HG23 0.03 -0.01 -0.13 -0.04 0.95 0.80 1znpB1 TRP 65 H 0.18 0.67 0.35 -0.55 7.97 8.62 1znpB1 TRP 65 HA -0.10 0.22 0.90 -0.75 4.62 4.88 1znpB1 TRP 65 HB2 -0.16 0.00 0.16 -0.04 3.23 3.19 1znpB1 TRP 65 HB3 -0.10 -0.02 -0.08 -0.04 3.23 3.00 1znpB1 TRP 65 HD1 -0.07 0.06 -0.19 -0.04 7.22 6.98 1znpB1 TRP 65 HE1 -0.01 0.03 -0.15 -0.04 10.20 10.02 1znpB1 TRP 65 HE3 0.03 -0.01 -0.16 -0.04 7.59 7.40 1znpB1 TRP 65 HZ2 0.05 0.04 -0.20 -0.04 7.44 7.29 1znpB1 TRP 65 HZ3 0.20 -0.03 -0.22 -0.04 7.13 7.03 1znpB1 TRP 65 HH2 0.25 -0.00 -0.21 -0.04 7.19 7.19 1znpB1 HIS 66 H 0.02 0.61 0.39 -0.55 8.41 8.88 1znpB1 HIS 66 HA 0.02 0.33 1.12 -0.75 4.63 5.35 1znpB1 HIS 66 HB2 -0.42 -0.13 0.11 -0.04 3.26 2.78 1znpB1 HIS 66 HB3 -0.04 0.08 0.01 -0.04 3.20 3.22 1znpB1 HIS 66 HD2 -0.10 0.22 -0.28 -0.04 6.97 6.76 1znpB1 HIS 66 HE1 0.03 -0.04 -0.12 -0.04 7.75 7.59 1znpB1 TYR 67 H 0.19 0.63 0.27 -0.55 8.29 8.82 1znpB1 TYR 67 HA 0.00 0.07 0.59 -0.75 4.56 4.47 1znpB1 TYR 67 HB2 0.03 0.01 -0.13 -0.04 3.06 2.93 1znpB1 TYR 67 HB3 0.05 -0.02 0.07 -0.04 2.98 3.04 1znpB1 TYR 67 HD2 0.07 0.03 -0.21 -0.04 7.15 7.00 1znpB1 TYR 67 HE2 0.03 0.17 -0.33 -0.04 6.85 6.68 1znpB1 TYR 68 H -0.51 0.45 0.40 -0.55 8.29 8.08 1znpB1 TYR 68 HA -0.13 0.18 0.99 -0.75 4.56 4.85 1znpB1 TYR 68 HB2 -0.07 0.09 -0.01 -0.04 3.06 3.03 1znpB1 TYR 68 HB3 -0.05 -0.06 -0.05 -0.04 2.98 2.79 1znpB1 TYR 68 HD2 0.12 0.09 -0.17 -0.04 7.15 7.16 1znpB1 TYR 68 HE2 0.05 0.00 -0.11 -0.04 6.85 6.76 1znpB1 ALA 69 H -0.42 0.39 0.38 -0.55 8.40 8.21 1znpB1 ALA 69 HA -0.11 0.13 0.67 -0.75 4.34 4.28 1znpB1 ALA 69 HB3 0.09 0.01 -0.06 -0.04 1.41 1.41 1znpB1 GLY 70 H 0.04 0.10 0.17 -0.55 8.43 8.20 1znpB1 GLY 70 HA2 -0.39 -0.04 0.38 -0.51 4.01 3.44 1znpB1 GLY 70 HA3 -0.70 0.18 0.72 -0.51 4.01 3.70 1znpB1 ALA 71 H -0.36 0.20 0.32 -0.55 8.40 8.01 1znpB1 ALA 71 HA -0.04 0.05 0.43 -0.75 4.34 4.03 1znpB1 ALA 71 HB3 -0.07 -0.02 0.02 -0.04 1.41 1.29 1znpB1 PRO 72 HA 0.05 0.26 0.60 -0.51 4.44 4.83 1znpB1 PRO 72 HB2 -0.04 0.05 -0.15 -0.04 2.28 2.10 1znpB1 PRO 72 HB3 -0.11 -0.09 0.01 -0.04 2.02 1.79 1znpB1 PRO 72 HG2 -0.02 0.01 -0.11 -0.04 2.03 1.86 1znpB1 PRO 72 HG3 -0.04 0.04 -0.02 -0.04 2.03 1.97 1znpB1 PRO 72 HD2 -0.03 0.04 0.14 -0.04 3.68 3.80 1znpB1 PRO 72 HD3 -0.05 0.11 0.15 -0.04 3.65 3.82 1znpB1 ILE 73 H 0.03 0.53 0.26 -0.55 8.25 8.52 1znpB1 ILE 73 HA 0.01 0.16 1.01 -0.75 4.18 4.61 1znpB1 ILE 73 HB 0.07 0.03 0.01 -0.04 1.89 1.97 1znpB1 ILE 73 HG12 0.07 -0.03 -0.29 -0.04 1.49 1.21 1znpB1 ILE 73 HG13 0.13 0.06 -0.35 -0.04 1.21 1.01 1znpB1 ILE 73 HG23 -0.09 -0.03 -0.39 -0.04 0.93 0.37 1znpB1 ILE 73 HD13 0.25 -0.00 -0.23 -0.04 0.88 0.86 1znpB1 ALA 74 H -0.06 0.60 0.25 -0.55 8.40 8.64 1znpB1 ALA 74 HA -0.14 0.28 0.93 -0.75 4.34 4.66 1znpB1 ALA 74 HB3 -0.08 -0.01 0.08 -0.04 1.41 1.36 1znpB1 LEU 75 H -0.24 0.78 0.29 -0.55 8.37 8.65 1znpB1 LEU 75 HA -0.49 0.24 1.03 -0.75 4.35 4.38 1znpB1 LEU 75 HB2 -0.39 -0.07 -0.05 -0.04 1.64 1.09 1znpB1 LEU 75 HB3 -0.32 -0.05 0.06 -0.04 1.64 1.28 1znpB1 LEU 75 HG -1.28 -0.04 -0.11 -0.04 1.64 0.18 1znpB1 LEU 75 HD13 -0.92 -0.02 -0.12 -0.04 0.93 -0.17 1znpB1 LEU 75 HD23 -0.63 0.05 -0.11 -0.04 0.89 0.16 1znpB1 HIS 76 H -0.33 0.70 0.37 -0.55 8.41 8.60 1znpB1 HIS 76 HA 0.03 0.29 0.94 -0.75 4.63 5.14 1znpB1 HIS 76 HB2 -0.33 -0.03 0.05 -0.04 3.26 2.91 1znpB1 HIS 76 HB3 0.21 -0.02 -0.08 -0.04 3.20 3.26 1znpB1 HIS 76 HD2 -0.31 0.04 -0.29 -0.04 6.97 6.37 1znpB1 HIS 76 HE1 -0.02 -0.02 -0.13 -0.04 7.75 7.53 1znpB1 LEU 77 H 0.19 0.54 0.40 -0.55 8.37 8.96 1znpB1 LEU 77 HA 0.30 0.45 1.11 -0.75 4.35 5.45 1znpB1 LEU 77 HB2 0.12 -0.11 0.14 -0.04 1.64 1.76 1znpB1 LEU 77 HB3 0.13 0.00 0.02 -0.04 1.64 1.76 1znpB1 LEU 77 HG 0.01 -0.01 -0.23 -0.04 1.64 1.38 1znpB1 LEU 77 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.85 1znpB1 LEU 77 HD23 -0.03 0.11 -0.15 -0.04 0.89 0.77 1znpB1 SER 78 H 0.41 0.70 0.09 -0.55 8.46 9.12 1znpB1 SER 78 HA 0.16 0.21 0.98 -0.75 4.49 5.09 1znpB1 SER 78 HB2 0.08 0.04 -0.23 -0.04 3.95 3.80 1znpB1 SER 78 HB3 0.20 0.02 0.07 -0.04 3.93 4.19 1znpB1 GLN 79 H 0.13 0.18 0.13 -0.55 8.47 8.37 1znpB1 GLN 79 HA 0.12 0.14 0.59 -0.75 4.36 4.46 1znpB1 GLN 79 HB2 0.08 0.02 0.11 -0.04 2.15 2.32 1znpB1 GLN 79 HB3 0.08 -0.06 0.11 -0.04 2.02 2.10 1znpB1 GLN 79 HG2 0.04 -0.03 -0.01 -0.04 2.40 2.36 1znpB1 GLN 79 HG3 0.05 0.03 -0.10 -0.04 2.39 2.32 1znpB1 GLN 79 HE21 -0.02 0.25 -0.36 -0.04 6.97 6.80 1znpB1 GLN 79 HE22 0.01 -0.03 0.02 -0.04 7.69 7.65 1znpB1 ASP 80 H 0.12 0.00 0.02 -0.55 8.40 8.00 1znpB1 ASP 80 HA 0.13 0.34 0.91 -0.75 4.63 5.26 1znpB1 ASP 80 HB2 0.07 0.07 0.13 -0.04 2.71 2.93 1znpB1 ASP 80 HB3 0.06 0.03 0.02 -0.04 2.70 2.78 1znpB1 GLY 81 H 0.24 0.06 -0.31 -0.55 8.43 7.87 1znpB1 GLY 81 HA2 0.07 0.06 0.22 -0.51 4.01 3.85 1znpB1 GLY 81 HA3 0.22 0.17 0.44 -0.51 4.01 4.33 1znpB1 ARG 82 H 0.02 -0.10 -0.24 -0.55 8.46 7.59 1znpB1 ARG 82 HA -0.12 0.18 0.75 -0.75 4.34 4.39 1znpB1 ARG 82 HB2 -0.00 -0.15 0.06 -0.04 1.90 1.76 1znpB1 ARG 82 HB3 -0.04 0.04 -0.04 -0.04 1.80 1.72 1znpB1 ARG 82 HG2 0.02 0.09 -0.41 -0.04 1.67 1.33 1znpB1 ARG 82 HG3 0.01 -0.01 -0.07 -0.04 1.67 1.56 1znpB1 ARG 82 HD2 -0.05 -0.00 0.06 -0.04 3.22 3.19 1znpB1 ARG 82 HD3 -0.00 0.05 -0.03 -0.04 3.22 3.19 1znpB1 GLU 83 H -0.00 -0.01 0.12 -0.55 8.60 8.16 1znpB1 GLU 83 HA -0.03 0.20 0.68 -0.75 4.29 4.38 1znpB1 GLU 83 HB2 0.02 0.05 -0.05 -0.04 2.09 2.06 1znpB1 GLU 83 HB3 -0.01 0.07 0.08 -0.04 1.99 2.09 1znpB1 GLU 83 HG2 0.02 -0.21 0.18 -0.04 2.34 2.29 1znpB1 GLU 83 HG3 0.02 0.03 0.04 -0.04 2.34 2.39 1znpB1 VAL 84 H 0.01 0.26 0.21 -0.55 8.24 8.16 1znpB1 VAL 84 HA 0.11 0.32 1.07 -0.75 4.13 4.88 1znpB1 VAL 84 HB 0.04 -0.00 -0.28 -0.04 2.12 1.84 1znpB1 VAL 84 HG13 0.02 0.00 -0.05 -0.04 0.97 0.90 1znpB1 VAL 84 HG23 0.34 -0.00 -0.29 -0.04 0.95 0.96 1znpB1 GLN 85 H 0.14 0.68 0.41 -0.55 8.47 9.16 1znpB1 GLN 85 HA 0.05 0.13 0.93 -0.75 4.36 4.71 1znpB1 GLN 85 HB2 0.08 -0.00 0.10 -0.04 2.15 2.29 1znpB1 GLN 85 HB3 0.02 0.03 0.06 -0.04 2.02 2.09 1znpB1 GLN 85 HG2 0.04 0.02 -0.12 -0.04 2.40 2.30 1znpB1 GLN 85 HG3 0.08 -0.01 -0.05 -0.04 2.39 2.36 1znpB1 GLN 85 HE21 0.07 0.01 -0.01 -0.04 6.97 7.00 1znpB1 GLN 85 HE22 0.09 0.00 -0.04 -0.04 7.69 7.70 1znpB1 THR 86 H 0.02 0.18 0.17 -0.55 8.28 8.10 1znpB1 THR 86 HA -0.02 0.30 1.07 -0.75 4.39 4.99 1znpB1 THR 86 HB 0.02 -0.02 0.10 -0.04 4.32 4.38 1znpB1 THR 86 HG23 -0.11 -0.00 -0.23 -0.04 1.22 0.84 1znpB1 PHE 87 H -0.03 0.84 0.37 -0.55 8.34 8.97 1znpB1 PHE 87 HA -0.08 0.16 0.88 -0.75 4.62 4.82 1znpB1 PHE 87 HB2 -0.12 0.05 0.02 -0.04 3.15 3.06 1znpB1 PHE 87 HB3 -0.16 -0.07 -0.02 -0.04 3.06 2.76 1znpB1 PHE 87 HD2 -0.06 0.01 -0.07 -0.04 7.28 7.11 1znpB1 PHE 87 HE2 -0.03 -0.02 -0.01 -0.04 7.38 7.29 1znpB1 PHE 87 HZ -0.02 -0.01 -0.00 -0.04 7.32 7.25 1znpB1 THR 88 H 0.22 0.26 0.18 -0.55 8.28 8.40 1znpB1 THR 88 HA 0.01 0.31 0.99 -0.75 4.39 4.95 1znpB1 THR 88 HB 0.04 0.08 0.19 -0.04 4.32 4.58 1znpB1 THR 88 HG23 -0.01 -0.02 -0.17 -0.04 1.22 0.97 1znpB1 LEU 89 H -0.02 0.73 0.21 -0.55 8.37 8.75 1znpB1 LEU 89 HA -0.05 0.42 0.79 -0.75 4.35 4.75 1znpB1 LEU 89 HB2 -0.15 -0.00 -0.06 -0.04 1.64 1.40 1znpB1 LEU 89 HB3 -0.01 -0.10 0.14 -0.04 1.64 1.64 1znpB1 LEU 89 HG 0.15 -0.04 -0.23 -0.04 1.64 1.48 1znpB1 LEU 89 HD13 -0.06 0.09 -0.30 -0.04 0.93 0.63 1znpB1 LEU 89 HD23 0.21 -0.01 -0.23 -0.04 0.89 0.81 1znpB1 GLY 90 H -0.05 0.42 0.00 -0.55 8.43 8.25 1znpB1 GLY 90 HA2 -0.59 0.17 0.49 -0.51 4.01 3.57 1znpB1 GLY 90 HA3 -0.25 -0.01 0.18 -0.51 4.01 3.41 1znpB1 PRO 91 HA -0.09 0.17 0.59 -0.51 4.44 4.60 1znpB1 PRO 91 HB2 -0.04 0.01 0.03 -0.04 2.28 2.25 1znpB1 PRO 91 HB3 -0.10 0.10 0.01 -0.04 2.02 1.99 1znpB1 PRO 91 HG2 -0.18 -0.00 -0.04 -0.04 2.03 1.77 1znpB1 PRO 91 HG3 -0.21 0.10 -0.02 -0.04 2.03 1.87 1znpB1 PRO 91 HD2 -0.55 0.10 0.13 -0.04 3.68 3.33 1znpB1 PRO 91 HD3 -2.05 0.20 0.02 -0.04 3.65 1.78 1znpB1 ALA 92 H -0.14 0.14 -0.24 -0.55 8.40 7.62 1znpB1 ALA 92 HA -0.04 0.10 0.42 -0.75 4.34 4.08 1znpB1 ALA 92 HB3 -0.05 0.03 0.07 -0.04 1.41 1.42 1znpB1 ILE 93 H -0.02 0.84 0.21 -0.55 8.25 8.73 1znpB1 ILE 93 HA 0.01 0.28 0.31 -0.75 4.18 4.03 1znpB1 ILE 93 HB 0.00 -0.06 0.11 -0.04 1.89 1.90 1znpB1 ILE 93 HG12 0.00 0.34 0.21 -0.04 1.49 2.01 1znpB1 ILE 93 HG13 0.02 -0.04 0.10 -0.04 1.21 1.24 1znpB1 ILE 93 HG23 0.02 0.00 -0.01 -0.04 0.93 0.89 1znpB1 ILE 93 HD13 0.02 -0.00 0.04 -0.04 0.88 0.89 1znpB1 LEU 94 H -0.01 0.06 -0.39 -0.55 8.37 7.49 1znpB1 LEU 94 HA -0.00 0.22 0.86 -0.75 4.35 4.68 1znpB1 LEU 94 HB2 -0.00 -0.00 0.03 -0.04 1.64 1.62 1znpB1 LEU 94 HB3 -0.00 0.02 0.17 -0.04 1.64 1.79 1znpB1 LEU 94 HG 0.00 -0.08 -0.07 -0.04 1.64 1.45 1znpB1 LEU 94 HD13 0.00 0.00 0.00 -0.04 0.93 0.90 1znpB1 LEU 94 HD23 0.00 0.04 -0.07 -0.04 0.89 0.82 1znpB1 GLU 95 H -0.01 0.64 -0.18 -0.55 8.60 8.50 1znpB1 GLU 95 HA -0.02 0.18 0.83 -0.75 4.29 4.53 1znpB1 GLU 95 HB2 -0.02 0.03 0.09 -0.04 2.09 2.15 1znpB1 GLU 95 HB3 -0.02 0.00 0.16 -0.04 1.99 2.09 1znpB1 GLU 95 HG2 -0.02 -0.20 -0.28 -0.04 2.34 1.81 1znpB1 GLU 95 HG3 -0.02 -0.05 -0.02 -0.04 2.34 2.21 1znpB1 GLY 96 H -0.01 0.19 -0.16 -0.55 8.43 7.90 1znpB1 GLY 96 HA2 -0.03 0.03 0.29 -0.51 4.01 3.79 1znpB1 GLY 96 HA3 -0.03 0.08 0.47 -0.51 4.01 4.01 1znpB1 GLU 97 H -0.00 0.11 -0.27 -0.55 8.60 7.89 1znpB1 GLU 97 HA 0.07 0.27 0.84 -0.75 4.29 4.72 1znpB1 GLU 97 HB2 -0.03 -0.03 -0.41 -0.04 2.09 1.58 1znpB1 GLU 97 HB3 -0.03 -0.04 -0.28 -0.04 1.99 1.59 1znpB1 GLU 97 HG2 -0.02 0.04 -0.19 -0.04 2.34 2.13 1znpB1 GLU 97 HG3 -0.02 0.12 -0.26 -0.04 2.34 2.13 1znpB1 ARG 98 H 0.13 0.49 0.34 -0.55 8.46 8.86 1znpB1 ARG 98 HA 0.06 0.14 0.72 -0.75 4.34 4.50 1znpB1 ARG 98 HB2 0.39 -0.01 0.07 -0.04 1.90 2.31 1znpB1 ARG 98 HB3 0.03 0.01 0.07 -0.04 1.80 1.87 1znpB1 ARG 98 HG2 0.21 0.04 -0.41 -0.04 1.67 1.47 1znpB1 ARG 98 HG3 0.32 -0.03 -0.02 -0.04 1.67 1.90 1znpB1 ARG 98 HD2 0.08 -0.05 0.11 -0.04 3.22 3.32 1znpB1 ARG 98 HD3 0.07 0.08 0.27 -0.04 3.22 3.61 1znpB1 PRO 99 HA 0.04 0.01 0.52 -0.51 4.44 4.50 1znpB1 PRO 99 HB2 0.17 0.05 0.09 -0.04 2.28 2.55 1znpB1 PRO 99 HB3 0.04 -0.02 -0.15 -0.04 2.02 1.84 1znpB1 PRO 99 HG2 0.07 0.03 -0.01 -0.04 2.03 2.08 1znpB1 PRO 99 HG3 0.06 0.02 0.07 -0.04 2.03 2.14 1znpB1 PRO 99 HD2 0.03 0.09 0.24 -0.04 3.68 4.00 1znpB1 PRO 99 HD3 0.01 0.14 0.17 -0.04 3.65 3.94 1znpB1 GLN 100 H -0.07 0.15 -0.33 -0.55 8.47 7.68 1znpB1 GLN 100 HA -0.11 0.42 0.93 -0.75 4.36 4.85 1znpB1 GLN 100 HB2 0.03 0.01 -0.16 -0.04 2.15 1.99 1znpB1 GLN 100 HB3 -0.02 -0.05 0.07 -0.04 2.02 1.97 1znpB1 GLN 100 HG2 -0.11 -0.03 -0.25 -0.04 2.40 1.97 1znpB1 GLN 100 HG3 -0.20 0.06 -0.04 -0.04 2.39 2.18 1znpB1 GLN 100 HE21 0.09 -0.02 -0.05 -0.04 6.97 6.95 1znpB1 GLN 100 HE22 0.17 0.04 -0.06 -0.04 7.69 7.80 1znpB1 VAL 101 H -0.16 0.53 0.22 -0.55 8.24 8.28 1znpB1 VAL 101 HA -0.27 0.12 0.82 -0.75 4.13 4.05 1znpB1 VAL 101 HB -1.13 0.06 -0.01 -0.04 2.12 0.99 1znpB1 VAL 101 HG13 -0.42 -0.02 -0.18 -0.04 0.97 0.30 1znpB1 VAL 101 HG23 -0.29 0.00 -0.24 -0.04 0.95 0.38 1znpB1 ILE 102 H -0.08 0.16 0.11 -0.55 8.25 7.90 1znpB1 ILE 102 HA 0.01 0.13 0.78 -0.75 4.18 4.35 1znpB1 ILE 102 HB 0.01 -0.01 0.11 -0.04 1.89 1.97 1znpB1 ILE 102 HG12 0.00 0.02 -0.09 -0.04 1.49 1.38 1znpB1 ILE 102 HG13 -0.03 -0.10 -0.16 -0.04 1.21 0.88 1znpB1 ILE 102 HG23 0.03 -0.00 -0.27 -0.04 0.93 0.64 1znpB1 ILE 102 HD13 0.01 0.01 -0.03 -0.04 0.88 0.83 1znpB1 VAL 103 H 0.09 0.79 0.36 -0.55 8.24 8.93 1znpB1 VAL 103 HA 0.04 0.14 0.82 -0.75 4.13 4.39 1znpB1 VAL 103 HB 0.17 -0.02 0.29 -0.04 2.12 2.52 1znpB1 VAL 103 HG13 0.08 0.03 -0.06 -0.04 0.97 0.99 1znpB1 VAL 103 HG23 0.04 -0.01 -0.09 -0.04 0.95 0.85 1znpB1 PRO 104 HA 0.03 -0.04 0.44 -0.51 4.44 4.36 1znpB1 PRO 104 HB2 0.03 0.08 -0.02 -0.04 2.28 2.33 1znpB1 PRO 104 HB3 0.03 -0.01 0.08 -0.04 2.02 2.08 1znpB1 PRO 104 HG2 0.04 0.00 0.06 -0.04 2.03 2.09 1znpB1 PRO 104 HG3 0.04 0.01 0.00 -0.04 2.03 2.04 1znpB1 PRO 104 HD2 0.05 0.07 0.18 -0.04 3.68 3.95 1znpB1 PRO 104 HD3 0.05 0.38 0.30 -0.04 3.65 4.34 1znpB1 ALA 105 H 0.01 0.00 0.07 -0.55 8.40 7.93 1znpB1 ALA 105 HA -0.00 0.40 0.35 -0.75 4.34 4.33 1znpB1 ALA 105 HB3 -0.01 -0.03 -0.12 -0.04 1.41 1.21 1znpB1 ASN 106 H -0.06 0.68 0.29 -0.55 8.53 8.89 1znpB1 ASN 106 HA -0.18 -0.07 0.07 -0.75 4.76 3.83 1znpB1 ASN 106 HB2 -0.08 0.18 -0.08 -0.04 2.88 2.85 1znpB1 ASN 106 HB3 -0.08 0.11 0.05 -0.04 2.79 2.82 1znpB1 ASN 106 HD21 -0.12 -0.06 0.04 -0.04 7.03 6.85 1znpB1 ASN 106 HD22 -0.07 -0.01 0.04 -0.04 7.74 7.66 1znpB1 CYS 107 H -0.05 0.35 -0.33 -0.55 8.50 7.92 1znpB1 CYS 107 HA -0.02 0.14 0.81 -0.75 4.58 4.74 1znpB1 CYS 107 HB2 0.04 -0.06 -0.08 -0.04 2.97 2.83 1znpB1 CYS 107 HB3 0.04 0.19 0.05 -0.04 2.97 3.21 1znpB1 TRP 108 H 0.19 0.36 0.24 -0.55 7.97 8.21 1znpB1 TRP 108 HA 0.16 0.19 0.41 -0.75 4.62 4.63 1znpB1 TRP 108 HB2 0.20 0.01 0.22 -0.04 3.23 3.62 1znpB1 TRP 108 HB3 0.51 -0.03 -0.00 -0.04 3.23 3.67 1znpB1 TRP 108 HD1 0.08 -0.03 -0.06 -0.04 7.22 7.18 1znpB1 TRP 108 HE1 -0.05 -0.00 -0.11 -0.04 10.20 9.99 1znpB1 TRP 108 HE3 0.29 0.02 -0.10 -0.04 7.59 7.76 1znpB1 TRP 108 HZ2 -0.36 -0.04 -0.10 -0.04 7.44 6.90 1znpB1 TRP 108 HZ3 -0.06 0.29 -0.32 -0.04 7.13 7.00 1znpB1 TRP 108 HH2 -0.36 -0.03 -0.25 -0.04 7.19 6.50 1znpB1 GLN 109 H 0.58 0.45 0.44 -0.55 8.47 9.39 1znpB1 GLN 109 HA 0.24 0.32 0.88 -0.75 4.36 5.04 1znpB1 GLN 109 HB2 -0.06 -0.06 0.03 -0.04 2.15 2.01 1znpB1 GLN 109 HB3 0.07 0.06 -0.13 -0.04 2.02 1.98 1znpB1 GLN 109 HG2 -0.12 0.15 0.02 -0.04 2.40 2.40 1znpB1 GLN 109 HG3 -0.64 -0.02 -0.02 -0.04 2.39 1.67 1znpB1 GLN 109 HE21 0.32 -0.06 -0.09 -0.04 6.97 7.09 1znpB1 GLN 109 HE22 0.09 -0.01 -0.04 -0.04 7.69 7.69 1znpB1 SER 110 H -0.33 0.50 0.36 -0.55 8.46 8.45 1znpB1 SER 110 HA -0.11 0.21 0.38 -0.75 4.49 4.22 1znpB1 SER 110 HB2 -0.71 0.18 0.07 -0.04 3.95 3.44 1znpB1 SER 110 HB3 -1.50 -0.00 -0.22 -0.04 3.93 2.17 1znpB1 ALA 111 H -0.07 0.50 0.30 -0.55 8.40 8.58 1znpB1 ALA 111 HA -0.12 0.32 0.82 -0.75 4.34 4.60 1znpB1 ALA 111 HB3 -0.23 -0.02 -0.12 -0.04 1.41 1.00 1znpB1 GLU 112 H -0.04 0.42 0.29 -0.55 8.60 8.73 1znpB1 GLU 112 HA 0.04 0.06 0.64 -0.75 4.29 4.27 1znpB1 GLU 112 HB2 0.02 0.07 0.09 -0.04 2.09 2.22 1znpB1 GLU 112 HB3 -0.01 0.09 -0.05 -0.04 1.99 1.98 1znpB1 GLU 112 HG2 0.04 -0.09 -0.01 -0.04 2.34 2.24 1znpB1 GLU 112 HG3 0.03 0.03 -0.08 -0.04 2.34 2.28 1znpB1 SER 113 H 0.05 0.21 0.01 -0.55 8.46 8.18 1znpB1 SER 113 HA 0.04 0.12 0.47 -0.75 4.49 4.37 1znpB1 SER 113 HB2 0.07 0.01 -0.19 -0.04 3.95 3.80 1znpB1 SER 113 HB3 0.05 0.11 -0.30 -0.04 3.93 3.75 1znpB1 LEU 114 H 0.01 0.69 0.19 -0.55 8.37 8.71 1znpB1 LEU 114 HA 0.01 0.14 0.61 -0.75 4.35 4.35 1znpB1 LEU 114 HB2 -0.01 0.20 -0.04 -0.04 1.64 1.75 1znpB1 LEU 114 HB3 -0.01 -0.06 0.10 -0.04 1.64 1.64 1znpB1 LEU 114 HG -0.00 -0.02 -0.03 -0.04 1.64 1.55 1znpB1 LEU 114 HD13 0.00 0.02 -0.16 -0.04 0.93 0.76 1znpB1 LEU 114 HD23 -0.02 -0.02 -0.27 -0.04 0.89 0.54 1znpB1 GLY 115 H 0.00 0.07 -0.59 -0.55 8.43 7.37 1znpB1 GLY 115 HA2 -0.00 0.19 0.58 -0.51 4.01 4.27 1znpB1 GLY 115 HA3 -0.04 -0.06 0.32 -0.51 4.01 3.73 1znpB1 ASP 116 H -0.01 0.14 0.18 -0.55 8.40 8.15 1znpB1 ASP 116 HA 0.08 0.06 0.50 -0.75 4.63 4.51 1znpB1 ASP 116 HB2 0.13 -0.03 0.20 -0.04 2.71 2.97 1znpB1 ASP 116 HB3 0.18 -0.01 0.12 -0.04 2.70 2.94 1znpB1 PHE 117 H -0.18 0.12 0.08 -0.55 8.34 7.80 1znpB1 PHE 117 HA 0.04 0.34 0.69 -0.75 4.62 4.94 1znpB1 PHE 117 HB2 0.02 0.11 0.11 -0.04 3.15 3.35 1znpB1 PHE 117 HB3 0.02 -0.05 -0.18 -0.04 3.06 2.81 1znpB1 PHE 117 HD2 0.01 -0.01 -0.25 -0.04 7.28 6.99 1znpB1 PHE 117 HE2 -0.00 0.04 -0.15 -0.04 7.38 7.22 1znpB1 PHE 117 HZ 0.00 0.04 -0.11 -0.04 7.32 7.22 1znpB1 THR 118 H 0.24 0.54 0.32 -0.55 8.28 8.82 1znpB1 THR 118 HA -0.08 0.25 0.93 -0.75 4.39 4.75 1znpB1 THR 118 HB 0.11 -0.13 -0.01 -0.04 4.32 4.25 1znpB1 THR 118 HG23 0.17 0.06 -0.13 -0.04 1.22 1.27 1znpB1 LEU 119 H 0.08 0.72 0.35 -0.55 8.37 8.98 1znpB1 LEU 119 HA 0.14 0.20 1.04 -0.75 4.35 4.97 1znpB1 LEU 119 HB2 0.26 -0.06 0.03 -0.04 1.64 1.83 1znpB1 LEU 119 HB3 0.13 -0.14 0.19 -0.04 1.64 1.78 1znpB1 LEU 119 HG 0.03 -0.04 -0.06 -0.04 1.64 1.53 1znpB1 LEU 119 HD13 0.03 -0.01 -0.08 -0.04 0.93 0.82 1znpB1 LEU 119 HD23 0.20 0.05 -0.02 -0.04 0.89 1.08 1znpB1 VAL 120 H 0.10 1.05 0.48 -0.55 8.24 9.32 1znpB1 VAL 120 HA -0.27 0.18 1.16 -0.75 4.13 4.44 1znpB1 VAL 120 HB -0.00 0.02 0.14 -0.04 2.12 2.24 1znpB1 VAL 120 HG13 0.23 -0.04 -0.29 -0.04 0.97 0.82 1znpB1 VAL 120 HG23 0.11 0.01 -0.19 -0.04 0.95 0.83 1znpB1 GLY 121 H -0.41 0.58 0.44 -0.55 8.43 8.49 1znpB1 GLY 121 HA2 0.01 0.39 1.12 -0.51 4.01 5.02 1znpB1 GLY 121 HA3 -0.17 -0.02 0.39 -0.51 4.01 3.70 1znpB1 CYS 122 H -0.11 0.43 0.30 -0.55 8.50 8.57 1znpB1 CYS 122 HA -0.19 0.36 1.10 -0.75 4.58 5.10 1znpB1 CYS 122 HB2 -0.36 -0.06 -0.01 -0.04 2.97 2.50 1znpB1 CYS 122 HB3 -0.41 0.02 -0.15 -0.04 2.97 2.40 1znpB1 THR 123 H 0.07 0.59 0.30 -0.55 8.28 8.68 1znpB1 THR 123 HA 0.03 0.38 1.18 -0.75 4.39 5.22 1znpB1 THR 123 HB 0.10 0.02 -0.01 -0.04 4.32 4.38 1znpB1 THR 123 HG23 0.02 -0.00 -0.08 -0.04 1.22 1.12 1znpB1 VAL 124 H 0.05 0.52 0.25 -0.55 8.24 8.50 1znpB1 VAL 124 HA 0.06 0.43 0.99 -0.75 4.13 4.86 1znpB1 VAL 124 HB 0.09 -0.15 0.07 -0.04 2.12 2.09 1znpB1 VAL 124 HG13 0.11 0.07 -0.32 -0.04 0.97 0.79 1znpB1 VAL 124 HG23 0.06 -0.01 -0.30 -0.04 0.95 0.66 1znpB1 SER 125 H 0.05 0.27 0.12 -0.55 8.46 8.36 1znpB1 SER 125 HA 0.07 -0.01 0.48 -0.75 4.49 4.27 1znpB1 SER 125 HB2 0.04 -0.09 0.14 -0.04 3.95 4.01 1znpB1 SER 125 HB3 0.04 -0.02 0.28 -0.04 3.93 4.19 1znpB1 PRO 126 HA 0.03 0.13 0.47 -0.51 4.44 4.56 1znpB1 PRO 126 HB2 -0.01 0.01 0.09 -0.04 2.28 2.33 1znpB1 PRO 126 HB3 0.00 -0.01 0.10 -0.04 2.02 2.07 1znpB1 PRO 126 HG2 0.01 0.10 0.19 -0.04 2.03 2.29 1znpB1 PRO 126 HG3 0.03 0.00 0.13 -0.04 2.03 2.15 1znpB1 PRO 126 HD2 0.02 -0.08 0.25 -0.04 3.68 3.83 1znpB1 PRO 126 HD3 0.03 -0.00 0.26 -0.04 3.65 3.89 1znpB1 GLY 127 H 0.00 0.41 -0.05 -0.55 8.43 8.24 1znpB1 GLY 127 HA2 0.01 -0.16 0.18 -0.51 4.01 3.53 1znpB1 GLY 127 HA3 -0.03 0.30 0.13 -0.51 4.01 3.90 1znpB1 PHE 128 H 0.11 -0.00 0.09 -0.55 8.34 7.99 1znpB1 PHE 128 HA -0.09 0.06 0.37 -0.75 4.62 4.21 1znpB1 PHE 128 HB2 -0.12 0.00 0.01 -0.04 3.15 3.00 1znpB1 PHE 128 HB3 -0.15 -0.02 0.03 -0.04 3.06 2.88 1znpB1 PHE 128 HD2 -0.27 0.01 -0.29 -0.04 7.28 6.69 1znpB1 PHE 128 HE2 -1.15 -0.02 -0.17 -0.04 7.38 6.00 1znpB1 PHE 128 HZ -1.02 0.01 -0.14 -0.04 7.32 6.12 1znpB1 ALA 129 H -1.04 0.21 0.09 -0.55 8.40 7.11 1znpB1 ALA 129 HA -0.21 0.14 0.69 -0.75 4.34 4.20 1znpB1 ALA 129 HB3 -0.15 0.04 -0.08 -0.04 1.41 1.17 1znpB1 PHE 130 H -0.01 0.24 0.10 -0.55 8.34 8.12 1znpB1 PHE 130 HA -0.08 0.10 0.43 -0.75 4.62 4.32 1znpB1 PHE 130 HB2 0.01 0.00 0.11 -0.04 3.15 3.24 1znpB1 PHE 130 HB3 0.05 0.07 0.08 -0.04 3.06 3.22 1znpB1 PHE 130 HD2 -0.03 0.01 0.04 -0.04 7.28 7.26 1znpB1 PHE 130 HE2 -0.39 0.01 -0.01 -0.04 7.38 6.95 1znpB1 PHE 130 HZ -0.61 0.02 -0.01 -0.04 7.32 6.69 1znpB1 SER 131 H -0.01 0.06 -0.45 -0.55 8.46 7.52 1znpB1 SER 131 HA 0.05 0.17 0.53 -0.75 4.49 4.48 1znpB1 SER 131 HB2 -0.00 0.03 0.14 -0.04 3.95 4.07 1znpB1 SER 131 HB3 0.02 -0.02 0.05 -0.04 3.93 3.94 1znpB1 SER 132 H -0.12 0.36 -0.60 -0.55 8.46 7.56 1znpB1 SER 132 HA -0.07 0.16 0.72 -0.75 4.49 4.54 1znpB1 SER 132 HB2 -0.27 0.11 0.07 -0.04 3.95 3.82 1znpB1 SER 132 HB3 -0.13 -0.23 0.17 -0.04 3.93 3.70 1znpB1 PHE 133 H 0.10 0.38 -0.14 -0.55 8.34 8.13 1znpB1 PHE 133 HA -0.02 0.23 1.01 -0.75 4.62 5.08 1znpB1 PHE 133 HB2 -0.13 -0.08 0.02 -0.04 3.15 2.91 1znpB1 PHE 133 HB3 0.19 0.15 0.26 -0.04 3.06 3.62 1znpB1 PHE 133 HD2 0.32 0.00 -0.06 -0.04 7.28 7.50 1znpB1 PHE 133 HE2 0.20 0.02 -0.11 -0.04 7.38 7.44 1znpB1 PHE 133 HZ 0.14 0.04 -0.14 -0.04 7.32 7.31 1znpB1 VAL 134 H -0.53 0.43 0.23 -0.55 8.24 7.83 1znpB1 VAL 134 HA -0.26 0.22 0.68 -0.75 4.13 4.02 1znpB1 VAL 134 HB -0.30 0.00 0.00 -0.04 2.12 1.78 1znpB1 VAL 134 HG13 -0.08 0.02 -0.03 -0.04 0.97 0.84 1znpB1 VAL 134 HG23 -0.12 -0.01 -0.31 -0.04 0.95 0.47 1znpB1 ALA 136 HA -0.18 -0.13 0.15 -0.75 4.34 3.43 1znpB1 ALA 136 HB3 -0.55 -0.04 -0.05 -0.04 1.41 0.73 1znpB1 GLU 137 H -0.23 0.01 0.08 -0.55 8.60 7.91 1znpB1 GLU 137 HA 0.03 0.08 0.48 -0.75 4.29 4.13 1znpB1 GLU 137 HB2 0.03 -0.04 0.09 -0.04 2.09 2.13 1znpB1 GLU 137 HB3 0.04 0.04 0.10 -0.04 1.99 2.13 1znpB1 GLU 137 HG2 -0.13 -0.04 0.09 -0.04 2.34 2.22 1znpB1 GLU 137 HG3 -0.02 -0.01 0.05 -0.04 2.34 2.31 1znpB1 PRO 138 HA 0.23 0.07 0.46 -0.51 4.44 4.69 1znpB1 PRO 138 HB2 0.09 -0.02 0.05 -0.04 2.28 2.36 1znpB1 PRO 138 HB3 0.12 0.00 0.13 -0.04 2.02 2.23 1znpB1 PRO 138 HG2 0.05 -0.01 0.11 -0.04 2.03 2.14 1znpB1 PRO 138 HG3 0.07 0.12 0.14 -0.04 2.03 2.32 1znpB1 PRO 138 HD2 0.06 0.03 0.23 -0.04 3.68 3.95 1znpB1 PRO 138 HD3 0.06 0.19 0.29 -0.04 3.65 4.15 1znpB1 GLY 139 H 0.22 0.14 0.16 -0.55 8.43 8.40 1znpB1 GLY 139 HA2 0.11 -0.03 0.36 -0.51 4.01 3.94 1znpB1 GLY 139 HA3 0.10 0.07 0.48 -0.51 4.01 4.15 1znpB1 TRP 140 H 0.31 0.44 -0.65 -0.55 7.97 7.52 1znpB1 TRP 140 HA -0.10 0.01 0.46 -0.75 4.62 4.24 1znpB1 TRP 140 HB2 -0.10 -0.01 0.04 -0.04 3.23 3.12 1znpB1 TRP 140 HB3 -0.12 0.11 -0.02 -0.04 3.23 3.16 1znpB1 TRP 140 HD1 -0.17 0.03 0.02 -0.04 7.22 7.06 1znpB1 TRP 140 HE1 -0.28 -0.08 -0.06 -0.04 10.20 9.74 1znpB1 TRP 140 HE3 -0.65 0.05 -0.35 -0.04 7.59 6.59 1znpB1 TRP 140 HZ2 -0.65 0.05 -0.03 -0.04 7.44 6.77 1znpB1 TRP 140 HZ3 -1.75 -0.01 -0.14 -0.04 7.13 5.19 1znpB1 TRP 140 HH2 -1.72 -0.04 -0.08 -0.04 7.19 5.30 1znpB1 SER 141 H -1.43 0.22 0.18 -0.55 8.46 6.88 1znpB1 SER 141 HA -1.19 0.14 0.57 -0.75 4.49 3.25 1znpB1 SER 141 HB2 -0.25 0.08 -0.24 -0.04 3.95 3.50 1znpB1 SER 141 HB3 -0.48 -0.04 -0.04 -0.04 3.93 3.32 1znpB1 PRO 142 HA -1.15 0.08 0.38 -0.51 4.44 3.24 1znpB1 PRO 142 HB2 -0.48 0.07 -0.12 -0.04 2.28 1.70 1znpB1 PRO 142 HB3 -0.44 -0.12 -0.52 -0.04 2.02 0.91 1znpB1 PRO 142 HG2 -0.91 0.01 -0.16 -0.04 2.03 0.93 1znpB1 PRO 142 HG3 -1.35 0.03 -0.08 -0.04 2.03 0.58 1znpB1 PRO 142 HD2 -0.82 0.10 0.07 -0.04 3.68 2.99 1znpB1 PRO 142 HD3 -2.44 0.15 0.07 -0.04 3.65 1.38 1znpB1 GLY 143 H -0.34 0.32 0.27 -0.55 8.43 8.14 1znpB1 GLY 143 HA2 -0.16 -0.04 0.46 -0.51 4.01 3.76 1znpB1 GLY 143 HA3 -0.25 0.18 0.89 -0.51 4.01 4.33 1znpB1 ASP 144 H -0.62 0.63 -0.13 -0.55 8.40 7.74 1znpB1 ASP 144 HA -0.11 0.08 0.30 -0.75 4.63 4.14 1znpB1 ASP 144 HB2 -0.75 -0.03 0.15 -0.04 2.71 2.04 1znpB1 ASP 144 HB3 -0.04 -0.01 0.08 -0.04 2.70 2.69