============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 8 1.000 93.085 62.435 23.069 -99.200 -91.000 HIS 16 0.900 90.365 54.698 9.182 -99.200 -91.000 PHE 18 1.000 90.921 61.657 17.441 -99.200 -91.000 HIS 19 0.900 98.054 61.359 15.613 -99.200 -91.000 TRP 31 1.040 78.473 60.019 24.556 -99.200 -91.000 TRP6 31 1.020 77.754 58.452 22.935 -99.200 -91.000 PHE 32 1.000 85.576 61.303 27.699 -99.200 -91.000 TRP 33 1.040 80.593 55.563 23.368 -99.200 -91.000 TRP6 33 1.020 80.526 53.288 22.733 -99.200 -91.000 TRP 36 1.040 79.768 48.053 30.444 -99.200 -91.000 TRP6 36 1.020 79.398 49.602 32.190 -99.200 -91.000 HIS 54 0.900 74.312 71.733 16.416 -99.200 -91.000 PHE 59 1.000 78.782 66.241 18.686 -99.200 -91.000 PHE 74 1.000 76.631 52.531 22.681 -99.200 -91.000 TYR 78 0.840 71.999 51.695 21.535 -99.200 -91.000 PHE 83 1.000 79.302 60.441 17.233 -99.200 -91.000 TRP 94 1.040 86.784 56.538 28.908 -99.200 -91.000 TRP6 94 1.020 85.098 55.679 30.323 -99.200 -91.000 PHE 97 1.000 89.845 64.627 27.101 -99.200 -91.000 TYR 105 0.840 77.693 63.984 26.994 -99.200 -91.000 PHE 107 1.000 80.010 69.740 26.292 -99.200 -91.000 HIS 111 0.900 89.881 81.233 21.260 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zzoA1 THR 45 HA 0.00 0.00 0.16 -0.75 4.39 3.80 1zzoA1 THR 45 HB 0.00 0.00 0.16 -0.04 4.32 4.44 1zzoA1 THR 45 HG23 0.00 0.01 -0.12 -0.04 1.22 1.07 1zzoA1 VAL 46 H -0.00 0.01 0.05 -0.55 8.24 7.75 1zzoA1 VAL 46 HA 0.01 0.18 0.49 -0.75 4.13 4.06 1zzoA1 VAL 46 HB 0.00 0.08 -0.10 -0.04 2.12 2.06 1zzoA1 VAL 46 HG13 -0.01 -0.01 0.02 -0.04 0.97 0.93 1zzoA1 VAL 46 HG23 -0.01 -0.03 -0.02 -0.04 0.95 0.84 1zzoA1 PRO 47 HA 0.02 0.07 0.51 -0.51 4.44 4.53 1zzoA1 PRO 47 HB2 0.05 -0.11 0.08 -0.04 2.28 2.26 1zzoA1 PRO 47 HB3 0.05 0.14 0.14 -0.04 2.02 2.31 1zzoA1 PRO 47 HG2 0.06 -0.19 0.09 -0.04 2.03 1.96 1zzoA1 PRO 47 HG3 0.07 0.19 0.15 -0.04 2.03 2.40 1zzoA1 PRO 47 HD2 0.03 0.03 0.22 -0.04 3.68 3.92 1zzoA1 PRO 47 HD3 0.04 0.28 0.23 -0.04 3.65 4.17 1zzoA1 ALA 48 H 0.01 0.18 0.19 -0.55 8.40 8.23 1zzoA1 ALA 48 HA 0.01 0.08 0.37 -0.75 4.34 4.04 1zzoA1 ALA 48 HB3 -0.00 0.02 0.11 -0.04 1.41 1.49 1zzoA1 GLN 49 H 0.00 0.05 -0.36 -0.55 8.47 7.61 1zzoA1 GLN 49 HA -0.18 0.16 0.32 -0.75 4.36 3.90 1zzoA1 GLN 49 HB2 0.05 0.03 -0.05 -0.04 2.15 2.14 1zzoA1 GLN 49 HB3 -0.14 0.02 -0.05 -0.04 2.02 1.81 1zzoA1 GLN 49 HG2 0.01 0.02 0.00 -0.04 2.40 2.40 1zzoA1 GLN 49 HG3 -0.08 0.05 0.01 -0.04 2.39 2.33 1zzoA1 GLN 49 HE21 0.03 -0.02 0.06 -0.04 6.97 7.00 1zzoA1 GLN 49 HE22 0.02 0.04 0.04 -0.04 7.69 7.75 1zzoA1 LEU 50 H 0.06 0.51 -0.42 -0.55 8.37 7.97 1zzoA1 LEU 50 HA 0.30 0.15 0.63 -0.75 4.35 4.67 1zzoA1 LEU 50 HB2 0.04 0.10 -0.06 -0.04 1.64 1.68 1zzoA1 LEU 50 HB3 0.00 -0.05 -0.24 -0.04 1.64 1.31 1zzoA1 LEU 50 HG 0.13 -0.04 -0.14 -0.04 1.64 1.56 1zzoA1 LEU 50 HD13 0.07 0.01 -0.10 -0.04 0.93 0.87 1zzoA1 LEU 50 HD23 0.31 0.04 -0.18 -0.04 0.89 1.02 1zzoA1 GLN 51 H 0.07 0.48 -0.42 -0.55 8.47 8.05 1zzoA1 GLN 51 HA -0.03 0.01 0.63 -0.75 4.36 4.22 1zzoA1 GLN 51 HB2 0.03 0.17 0.23 -0.04 2.15 2.54 1zzoA1 GLN 51 HB3 0.02 -0.07 0.09 -0.04 2.02 2.02 1zzoA1 GLN 51 HG2 -0.01 -0.05 -0.11 -0.04 2.40 2.19 1zzoA1 GLN 51 HG3 0.01 0.14 -0.17 -0.04 2.39 2.33 1zzoA1 GLN 51 HE21 -0.00 -0.02 -0.03 -0.04 6.97 6.88 1zzoA1 GLN 51 HE22 -0.01 -0.03 -0.04 -0.04 7.69 7.57 1zzoA1 PHE 52 H -0.23 0.41 0.16 -0.55 8.34 8.13 1zzoA1 PHE 52 HA 0.05 0.08 0.56 -0.75 4.62 4.56 1zzoA1 PHE 52 HB2 0.09 -0.05 0.02 -0.04 3.15 3.18 1zzoA1 PHE 52 HB3 0.04 0.17 -0.32 -0.04 3.06 2.91 1zzoA1 PHE 52 HD2 0.12 0.13 -0.42 -0.04 7.28 7.06 1zzoA1 PHE 52 HE2 0.42 0.03 -0.17 -0.04 7.38 7.61 1zzoA1 PHE 52 HZ 0.43 0.03 -0.15 -0.04 7.32 7.58 1zzoA1 SER 53 H 0.26 0.22 0.20 -0.55 8.46 8.59 1zzoA1 SER 53 HA 0.01 0.28 1.06 -0.75 4.49 5.09 1zzoA1 SER 53 HB2 -0.02 0.03 0.16 -0.04 3.95 4.08 1zzoA1 SER 53 HB3 0.10 -0.00 0.01 -0.04 3.93 4.00 1zzoA1 ALA 54 H 0.09 0.57 0.39 -0.55 8.40 8.91 1zzoA1 ALA 54 HA 0.11 0.05 0.49 -0.75 4.34 4.23 1zzoA1 ALA 54 HB3 0.23 0.02 -0.12 -0.04 1.41 1.50 1zzoA1 LYS 55 H 0.04 0.16 0.19 -0.55 8.42 8.26 1zzoA1 LYS 55 HA 0.06 0.34 1.06 -0.75 4.32 5.03 1zzoA1 LYS 55 HB2 0.00 -0.07 0.16 -0.04 1.87 1.93 1zzoA1 LYS 55 HB3 0.01 0.11 0.01 -0.04 1.79 1.88 1zzoA1 LYS 55 HG2 0.02 -0.06 -0.18 -0.04 1.46 1.19 1zzoA1 LYS 55 HG3 0.00 -0.01 -0.02 -0.04 1.46 1.39 1zzoA1 LYS 55 HD2 0.00 0.01 -0.14 -0.04 1.69 1.52 1zzoA1 LYS 55 HD3 0.03 0.10 -0.19 -0.04 1.68 1.58 1zzoA1 LYS 55 HE2 0.01 -0.03 -0.07 -0.04 2.99 2.86 1zzoA1 LYS 55 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.88 1zzoA1 THR 56 H 0.08 0.69 0.27 -0.55 8.28 8.77 1zzoA1 THR 56 HA 0.01 0.21 0.76 -0.75 4.39 4.62 1zzoA1 THR 56 HB 0.08 0.02 0.18 -0.04 4.32 4.57 1zzoA1 THR 56 HG23 0.14 0.07 -0.15 -0.04 1.22 1.24 1zzoA1 LEU 57 H 0.02 0.63 0.32 -0.55 8.37 8.80 1zzoA1 LEU 57 HA -0.00 0.02 0.41 -0.75 4.35 4.03 1zzoA1 LEU 57 HB2 0.05 0.06 0.15 -0.04 1.64 1.86 1zzoA1 LEU 57 HB3 0.04 0.06 -0.07 -0.04 1.64 1.64 1zzoA1 LEU 57 HG 0.03 -0.03 -0.15 -0.04 1.64 1.44 1zzoA1 LEU 57 HD13 0.16 0.01 -0.16 -0.04 0.93 0.90 1zzoA1 LEU 57 HD23 0.02 -0.01 0.01 -0.04 0.89 0.86 1zzoA1 ASP 58 H 0.04 0.05 -0.28 -0.55 8.40 7.67 1zzoA1 ASP 58 HA -0.02 0.23 0.78 -0.75 4.63 4.87 1zzoA1 ASP 58 HB2 0.02 0.05 0.16 -0.04 2.71 2.90 1zzoA1 ASP 58 HB3 0.04 0.04 0.02 -0.04 2.70 2.76 1zzoA1 GLY 59 H -0.05 0.41 -0.51 -0.55 8.43 7.74 1zzoA1 GLY 59 HA2 -0.07 0.02 0.26 -0.51 4.01 3.71 1zzoA1 GLY 59 HA3 -0.16 0.10 0.41 -0.51 4.01 3.85 1zzoA1 HIS 60 H 0.01 -0.04 -0.09 -0.55 8.41 7.76 1zzoA1 HIS 60 HA 0.03 0.24 0.94 -0.75 4.63 5.09 1zzoA1 HIS 60 HB2 0.06 -0.10 -0.01 -0.04 3.26 3.18 1zzoA1 HIS 60 HB3 0.06 0.11 0.06 -0.04 3.20 3.39 1zzoA1 HIS 60 HD2 0.03 -0.00 0.01 -0.04 6.97 6.97 1zzoA1 HIS 60 HE1 0.03 0.01 -0.03 -0.04 7.75 7.72 1zzoA1 ASP 61 H 0.13 0.16 0.19 -0.55 8.40 8.34 1zzoA1 ASP 61 HA 0.03 0.16 0.80 -0.75 4.63 4.87 1zzoA1 ASP 61 HB2 0.03 -0.00 0.14 -0.04 2.71 2.84 1zzoA1 ASP 61 HB3 -0.13 0.02 0.02 -0.04 2.70 2.57 1zzoA1 PHE 62 H 0.01 0.63 0.38 -0.55 8.34 8.80 1zzoA1 PHE 62 HA -0.08 0.20 0.90 -0.75 4.62 4.89 1zzoA1 PHE 62 HB2 0.03 0.00 -0.26 -0.04 3.15 2.88 1zzoA1 PHE 62 HB3 0.02 -0.09 -0.15 -0.04 3.06 2.79 1zzoA1 PHE 62 HD2 0.08 -0.05 -0.29 -0.04 7.28 6.98 1zzoA1 PHE 62 HE2 0.10 0.03 -0.23 -0.04 7.38 7.24 1zzoA1 PHE 62 HZ 0.08 0.08 -0.19 -0.04 7.32 7.25 1zzoA1 HIS 63 H -0.81 0.27 0.12 -0.55 8.41 7.44 1zzoA1 HIS 63 HA -0.33 0.23 1.14 -0.75 4.63 4.91 1zzoA1 HIS 63 HB2 -0.32 0.02 0.13 -0.04 3.26 3.05 1zzoA1 HIS 63 HB3 -0.26 -0.02 0.07 -0.04 3.20 2.94 1zzoA1 HIS 63 HD2 -0.11 0.05 -0.09 -0.04 6.97 6.78 1zzoA1 HIS 63 HE1 -0.02 -0.00 -0.05 -0.04 7.75 7.63 1zzoA1 GLY 64 H -0.69 0.79 0.34 -0.55 8.43 8.32 1zzoA1 GLY 64 HA2 -0.40 0.02 0.36 -0.51 4.01 3.47 1zzoA1 GLY 64 HA3 -1.16 0.18 0.40 -0.51 4.01 2.92 1zzoA1 GLU 65 H -0.24 0.04 -0.18 -0.55 8.60 7.68 1zzoA1 GLU 65 HA -0.08 0.09 0.38 -0.75 4.29 3.93 1zzoA1 GLU 65 HB2 -0.13 -0.04 0.00 -0.04 2.09 1.88 1zzoA1 GLU 65 HB3 -0.08 0.03 0.05 -0.04 1.99 1.95 1zzoA1 GLU 65 HG2 -0.07 -0.01 -0.02 -0.04 2.34 2.20 1zzoA1 GLU 65 HG3 -0.07 0.06 -0.12 -0.04 2.34 2.17 1zzoA1 SER 66 H -0.25 0.42 -0.48 -0.55 8.46 7.60 1zzoA1 SER 66 HA -0.08 0.07 0.41 -0.75 4.49 4.13 1zzoA1 SER 66 HB2 -0.08 -0.01 0.11 -0.04 3.95 3.93 1zzoA1 SER 66 HB3 -0.18 -0.14 0.12 -0.04 3.93 3.68 1zzoA1 LEU 67 H -0.05 0.41 -0.48 -0.55 8.37 7.70 1zzoA1 LEU 67 HA 0.05 0.15 0.62 -0.75 4.35 4.42 1zzoA1 LEU 67 HB2 0.10 0.08 0.00 -0.04 1.64 1.78 1zzoA1 LEU 67 HB3 0.10 0.00 -0.00 -0.04 1.64 1.70 1zzoA1 LEU 67 HG 0.18 -0.02 -0.05 -0.04 1.64 1.71 1zzoA1 LEU 67 HD13 0.30 -0.03 -0.11 -0.04 0.93 1.05 1zzoA1 LEU 67 HD23 0.22 0.01 -0.17 -0.04 0.89 0.91 1zzoA1 LEU 68 H -0.01 0.31 -0.22 -0.55 8.37 7.90 1zzoA1 LEU 68 HA 0.03 0.00 0.44 -0.75 4.35 4.07 1zzoA1 LEU 68 HB2 0.01 -0.09 0.13 -0.04 1.64 1.65 1zzoA1 LEU 68 HB3 -0.01 0.07 0.12 -0.04 1.64 1.79 1zzoA1 LEU 68 HG 0.02 0.06 -0.24 -0.04 1.64 1.44 1zzoA1 LEU 68 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.90 1zzoA1 LEU 68 HD23 0.01 -0.03 -0.07 -0.04 0.89 0.76 1zzoA1 GLY 69 H 0.02 0.17 0.19 -0.55 8.43 8.26 1zzoA1 GLY 69 HA2 0.00 0.18 0.46 -0.51 4.01 4.14 1zzoA1 GLY 69 HA3 0.01 0.05 0.64 -0.51 4.01 4.20 1zzoA1 LYS 70 H 0.01 0.43 -0.09 -0.55 8.42 8.22 1zzoA1 LYS 70 HA -0.00 0.12 0.80 -0.75 4.32 4.48 1zzoA1 LYS 70 HB2 0.02 0.08 0.10 -0.04 1.87 2.04 1zzoA1 LYS 70 HB3 0.02 -0.03 -0.20 -0.04 1.79 1.54 1zzoA1 LYS 70 HG2 0.03 0.19 -0.22 -0.04 1.46 1.41 1zzoA1 LYS 70 HG3 0.04 0.00 -0.22 -0.04 1.46 1.24 1zzoA1 LYS 70 HD2 0.05 0.01 0.02 -0.04 1.69 1.73 1zzoA1 LYS 70 HD3 0.04 -0.06 -0.04 -0.04 1.68 1.58 1zzoA1 LYS 70 HE2 0.02 -0.06 -0.16 -0.04 2.99 2.75 1zzoA1 LYS 70 HE3 0.01 0.14 -0.29 -0.04 2.99 2.81 1zzoA1 PRO 71 HA 0.01 0.26 0.67 -0.51 4.44 4.87 1zzoA1 PRO 71 HB2 0.01 -0.03 -0.02 -0.04 2.28 2.20 1zzoA1 PRO 71 HB3 0.00 0.03 -0.00 -0.04 2.02 2.01 1zzoA1 PRO 71 HG2 0.03 0.08 0.14 -0.04 2.03 2.25 1zzoA1 PRO 71 HG3 0.03 -0.03 -0.03 -0.04 2.03 1.95 1zzoA1 PRO 71 HD2 0.02 0.15 0.29 -0.04 3.68 4.10 1zzoA1 PRO 71 HD3 -0.00 0.08 0.17 -0.04 3.65 3.85 1zzoA1 ALA 72 H -0.01 0.63 0.44 -0.55 8.40 8.92 1zzoA1 ALA 72 HA -0.10 0.14 0.79 -0.75 4.34 4.41 1zzoA1 ALA 72 HB3 0.02 -0.00 -0.03 -0.04 1.41 1.36 1zzoA1 VAL 73 H -0.37 0.66 0.30 -0.55 8.24 8.28 1zzoA1 VAL 73 HA -0.39 0.31 1.07 -0.75 4.13 4.36 1zzoA1 VAL 73 HB -1.48 -0.05 0.04 -0.04 2.12 0.60 1zzoA1 VAL 73 HG13 -0.47 -0.03 -0.23 -0.04 0.97 0.20 1zzoA1 VAL 73 HG23 -0.39 -0.00 -0.23 -0.04 0.95 0.28 1zzoA1 LEU 74 H -0.33 0.67 0.33 -0.55 8.37 8.49 1zzoA1 LEU 74 HA -0.25 0.34 1.03 -0.75 4.35 4.71 1zzoA1 LEU 74 HB2 -0.49 -0.06 0.14 -0.04 1.64 1.19 1zzoA1 LEU 74 HB3 -0.89 -0.04 -0.07 -0.04 1.64 0.60 1zzoA1 LEU 74 HG -0.14 0.05 -0.18 -0.04 1.64 1.33 1zzoA1 LEU 74 HD13 -0.12 0.02 -0.16 -0.04 0.93 0.63 1zzoA1 LEU 74 HD23 -0.14 -0.01 -0.16 -0.04 0.89 0.54 1zzoA1 TRP 75 H -0.04 0.67 0.28 -0.55 7.97 8.33 1zzoA1 TRP 75 HA -0.49 0.26 1.03 -0.75 4.62 4.66 1zzoA1 TRP 75 HB2 -0.05 0.03 -0.07 -0.04 3.23 3.09 1zzoA1 TRP 75 HB3 0.05 -0.01 0.08 -0.04 3.23 3.31 1zzoA1 TRP 75 HD1 -1.02 0.15 0.00 -0.04 7.22 6.31 1zzoA1 TRP 75 HE1 -0.06 -0.06 -0.09 -0.04 10.20 9.94 1zzoA1 TRP 75 HE3 0.44 0.02 -0.07 -0.04 7.59 7.93 1zzoA1 TRP 75 HZ2 -0.02 0.06 -0.07 -0.04 7.44 7.37 1zzoA1 TRP 75 HZ3 -0.05 0.05 -0.09 -0.04 7.13 7.00 1zzoA1 TRP 75 HH2 -0.14 0.03 -0.10 -0.04 7.19 6.94 1zzoA1 PHE 76 H -0.14 0.68 0.26 -0.55 8.34 8.59 1zzoA1 PHE 76 HA -0.54 0.20 0.79 -0.75 4.62 4.32 1zzoA1 PHE 76 HB2 -0.80 -0.08 0.12 -0.04 3.15 2.35 1zzoA1 PHE 76 HB3 -1.62 0.00 -0.06 -0.04 3.06 1.33 1zzoA1 PHE 76 HD2 -0.99 0.06 -0.25 -0.04 7.28 6.06 1zzoA1 PHE 76 HE2 -0.40 0.01 -0.26 -0.04 7.38 6.68 1zzoA1 PHE 76 HZ -1.40 0.06 -0.16 -0.04 7.32 5.78 1zzoA1 TRP 77 H -0.61 0.52 0.24 -0.55 7.97 7.57 1zzoA1 TRP 77 HA -0.44 0.09 0.85 -0.75 4.62 4.37 1zzoA1 TRP 77 HB2 -0.84 -0.01 -0.01 -0.04 3.23 2.32 1zzoA1 TRP 77 HB3 -1.58 0.06 -0.22 -0.04 3.23 1.45 1zzoA1 TRP 77 HD1 -1.70 0.18 -0.13 -0.04 7.22 5.52 1zzoA1 TRP 77 HE1 -0.32 -0.03 -0.08 -0.04 10.20 9.72 1zzoA1 TRP 77 HE3 -1.20 -0.02 -0.71 -0.04 7.59 5.61 1zzoA1 TRP 77 HZ2 -0.14 0.02 -0.10 -0.04 7.44 7.18 1zzoA1 TRP 77 HZ3 -0.69 -0.03 -0.11 -0.04 7.13 6.26 1zzoA1 TRP 77 HH2 -0.12 0.08 0.02 -0.04 7.19 7.13 1zzoA1 ALA 78 H -0.21 0.23 0.18 -0.55 8.40 8.05 1zzoA1 ALA 78 HA -0.51 0.32 0.84 -0.75 4.34 4.23 1zzoA1 ALA 78 HB3 -1.06 0.00 0.03 -0.04 1.41 0.34 1zzoA1 PRO 79 HA -0.03 0.11 0.36 -0.51 4.44 4.37 1zzoA1 PRO 79 HB2 0.17 -0.00 -0.08 -0.04 2.28 2.33 1zzoA1 PRO 79 HB3 0.29 0.22 -0.07 -0.04 2.02 2.42 1zzoA1 PRO 79 HG2 0.01 -0.04 -0.21 -0.04 2.03 1.76 1zzoA1 PRO 79 HG3 0.14 0.04 -0.11 -0.04 2.03 2.05 1zzoA1 PRO 79 HD2 -0.26 0.14 0.07 -0.04 3.68 3.59 1zzoA1 PRO 79 HD3 -0.44 0.21 0.15 -0.04 3.65 3.53 1zzoA1 TRP 80 H -0.76 0.11 -0.24 -0.55 7.97 6.53 1zzoA1 TRP 80 HA 0.15 0.18 0.56 -0.75 4.62 4.76 1zzoA1 TRP 80 HB2 0.07 0.02 0.11 -0.04 3.23 3.39 1zzoA1 TRP 80 HB3 0.07 -0.00 0.05 -0.04 3.23 3.31 1zzoA1 TRP 80 HD1 0.01 -0.06 0.05 -0.04 7.22 7.18 1zzoA1 TRP 80 HE1 -0.07 0.51 0.17 -0.04 10.20 10.77 1zzoA1 TRP 80 HE3 0.07 -0.00 -0.47 -0.04 7.59 7.14 1zzoA1 TRP 80 HZ2 -0.01 0.03 0.03 -0.04 7.44 7.44 1zzoA1 TRP 80 HZ3 0.06 -0.01 -0.04 -0.04 7.13 7.10 1zzoA1 TRP 80 HH2 0.07 0.01 0.00 -0.04 7.19 7.23 1zzoA1 CYS 81 H -0.44 0.36 -0.38 -0.55 8.50 7.49 1zzoA1 CYS 81 HA 0.22 0.19 0.65 -0.75 4.58 4.89 1zzoA1 CYS 81 HB2 -0.88 0.01 0.08 -0.04 2.97 2.14 1zzoA1 CYS 81 HB3 -0.25 0.07 0.23 -0.04 2.97 2.98 1zzoA1 PRO 82 HA 0.11 0.12 0.45 -0.51 4.44 4.62 1zzoA1 PRO 82 HB2 0.10 0.04 0.01 -0.04 2.28 2.39 1zzoA1 PRO 82 HB3 0.13 0.09 0.13 -0.04 2.02 2.33 1zzoA1 PRO 82 HG2 0.13 -0.06 0.12 -0.04 2.03 2.19 1zzoA1 PRO 82 HG3 0.14 0.09 0.11 -0.04 2.03 2.34 1zzoA1 PRO 82 HD2 0.26 0.04 0.31 -0.04 3.68 4.25 1zzoA1 PRO 82 HD3 0.26 0.37 0.33 -0.04 3.65 4.58 1zzoA1 THR 83 H 0.10 0.15 -0.17 -0.55 8.28 7.81 1zzoA1 THR 83 HA 0.08 0.12 0.48 -0.75 4.39 4.32 1zzoA1 THR 83 HB 0.10 0.00 0.04 -0.04 4.32 4.42 1zzoA1 THR 83 HG23 0.11 0.01 -0.05 -0.04 1.22 1.25 1zzoA1 CYS 84 H 0.08 0.10 -0.23 -0.55 8.50 7.91 1zzoA1 CYS 84 HA 0.32 0.05 0.43 -0.75 4.58 4.63 1zzoA1 CYS 84 HB2 0.05 0.24 0.15 -0.04 2.97 3.37 1zzoA1 CYS 84 HB3 0.14 0.01 -0.02 -0.04 2.97 3.06 1zzoA1 GLN 85 H 0.08 0.46 -0.20 -0.55 8.47 8.27 1zzoA1 GLN 85 HA -0.80 0.05 0.40 -0.75 4.36 3.25 1zzoA1 GLN 85 HB2 0.00 0.08 0.12 -0.04 2.15 2.31 1zzoA1 GLN 85 HB3 -0.18 -0.01 0.01 -0.04 2.02 1.80 1zzoA1 GLN 85 HG2 0.14 -0.01 -0.00 -0.04 2.40 2.49 1zzoA1 GLN 85 HG3 0.22 0.11 -0.06 -0.04 2.39 2.62 1zzoA1 GLN 85 HE21 0.24 -0.06 -0.13 -0.04 6.97 6.98 1zzoA1 GLN 85 HE22 0.29 0.42 -0.03 -0.04 7.69 8.33 1zzoA1 GLY 86 H -0.01 0.34 -0.32 -0.55 8.43 7.90 1zzoA1 GLY 86 HA2 -0.04 0.06 0.45 -0.51 4.01 3.96 1zzoA1 GLY 86 HA3 0.00 0.01 0.33 -0.51 4.01 3.83 1zzoA1 GLU 87 H 0.05 0.40 -0.14 -0.55 8.60 8.37 1zzoA1 GLU 87 HA -0.04 0.07 0.66 -0.75 4.29 4.22 1zzoA1 GLU 87 HB2 0.20 0.04 0.06 -0.04 2.09 2.35 1zzoA1 GLU 87 HB3 0.01 -0.05 0.09 -0.04 1.99 2.01 1zzoA1 GLU 87 HG2 0.06 -0.04 -0.02 -0.04 2.34 2.30 1zzoA1 GLU 87 HG3 0.13 0.34 0.07 -0.04 2.34 2.84 1zzoA1 ALA 88 H -0.07 0.44 -0.32 -0.55 8.40 7.90 1zzoA1 ALA 88 HA -0.36 -0.04 0.29 -0.75 4.34 3.48 1zzoA1 ALA 88 HB3 -0.23 0.06 0.01 -0.04 1.41 1.20 1zzoA1 PRO 89 HA -0.06 0.10 0.45 -0.51 4.44 4.42 1zzoA1 PRO 89 HB2 -0.04 -0.00 0.01 -0.04 2.28 2.21 1zzoA1 PRO 89 HB3 -0.01 0.05 0.12 -0.04 2.02 2.13 1zzoA1 PRO 89 HG2 -0.06 0.01 0.02 -0.04 2.03 1.96 1zzoA1 PRO 89 HG3 -0.02 0.05 0.07 -0.04 2.03 2.08 1zzoA1 PRO 89 HD2 -0.13 0.10 -0.44 -0.04 3.68 3.17 1zzoA1 PRO 89 HD3 -0.09 0.17 0.07 -0.04 3.65 3.76 1zzoA1 VAL 90 H -0.13 0.29 -0.39 -0.55 8.24 7.46 1zzoA1 VAL 90 HA -0.10 0.02 0.49 -0.75 4.13 3.80 1zzoA1 VAL 90 HB -0.13 0.22 0.18 -0.04 2.12 2.35 1zzoA1 VAL 90 HG13 -0.10 -0.03 -0.14 -0.04 0.97 0.67 1zzoA1 VAL 90 HG23 -0.06 0.00 0.07 -0.04 0.95 0.92 1zzoA1 VAL 91 H -0.34 0.62 0.01 -0.55 8.24 7.98 1zzoA1 VAL 91 HA -0.29 0.00 0.38 -0.75 4.13 3.46 1zzoA1 VAL 91 HB -0.86 0.11 0.05 -0.04 2.12 1.38 1zzoA1 VAL 91 HG13 -0.44 -0.01 -0.13 -0.04 0.97 0.34 1zzoA1 VAL 91 HG23 -1.11 0.04 -0.06 -0.04 0.95 -0.22 1zzoA1 GLY 92 H -0.17 0.58 -0.19 -0.55 8.43 8.10 1zzoA1 GLY 92 HA2 0.09 -0.04 0.41 -0.51 4.01 3.96 1zzoA1 GLY 92 HA3 -0.00 0.30 0.37 -0.51 4.01 4.17 1zzoA1 GLN 93 H -0.12 0.45 -0.23 -0.55 8.47 8.03 1zzoA1 GLN 93 HA -0.07 0.02 0.44 -0.75 4.36 4.00 1zzoA1 GLN 93 HB2 -0.06 0.12 0.19 -0.04 2.15 2.36 1zzoA1 GLN 93 HB3 -0.08 0.03 0.18 -0.04 2.02 2.11 1zzoA1 GLN 93 HG2 -0.04 -0.02 -0.12 -0.04 2.40 2.18 1zzoA1 GLN 93 HG3 -0.04 -0.01 0.05 -0.04 2.39 2.35 1zzoA1 GLN 93 HE21 -0.03 -0.04 -0.01 -0.04 6.97 6.86 1zzoA1 GLN 93 HE22 -0.03 0.01 -0.01 -0.04 7.69 7.62 1zzoA1 VAL 94 H -0.17 0.56 -0.08 -0.55 8.24 8.00 1zzoA1 VAL 94 HA 0.01 0.00 0.39 -0.75 4.13 3.78 1zzoA1 VAL 94 HB -0.21 0.08 0.06 -0.04 2.12 2.01 1zzoA1 VAL 94 HG13 -0.02 -0.01 -0.19 -0.04 0.97 0.72 1zzoA1 VAL 94 HG23 -0.07 0.01 0.02 -0.04 0.95 0.88 1zzoA1 ALA 95 H -0.59 0.57 -0.24 -0.55 8.40 7.59 1zzoA1 ALA 95 HA -1.16 0.06 0.34 -0.75 4.34 2.82 1zzoA1 ALA 95 HB3 -0.83 0.01 0.04 -0.04 1.41 0.59 1zzoA1 ALA 96 H -0.16 0.50 -0.20 -0.55 8.40 7.99 1zzoA1 ALA 96 HA -0.04 0.02 0.37 -0.75 4.34 3.94 1zzoA1 ALA 96 HB3 -0.04 0.00 0.10 -0.04 1.41 1.43 1zzoA1 SER 97 H -0.05 0.39 -0.29 -0.55 8.46 7.97 1zzoA1 SER 97 HA -0.11 0.03 0.54 -0.75 4.49 4.19 1zzoA1 SER 97 HB2 0.08 0.06 0.08 -0.04 3.95 4.13 1zzoA1 SER 97 HB3 -0.19 -0.10 0.10 -0.04 3.93 3.70 1zzoA1 HIS 98 H 0.05 0.39 -0.50 -0.55 8.41 7.81 1zzoA1 HIS 98 HA 0.02 0.14 0.96 -0.75 4.63 5.00 1zzoA1 HIS 98 HB2 0.12 0.11 0.13 -0.04 3.26 3.59 1zzoA1 HIS 98 HB3 0.10 -0.12 0.10 -0.04 3.20 3.24 1zzoA1 HIS 98 HD2 0.03 -0.02 -0.06 -0.04 6.97 6.88 1zzoA1 HIS 98 HE1 -0.01 -0.10 -0.05 -0.04 7.75 7.55 1zzoA1 PRO 99 HA 0.08 0.17 0.44 -0.51 4.44 4.62 1zzoA1 PRO 99 HB2 0.03 -0.02 0.03 -0.04 2.28 2.28 1zzoA1 PRO 99 HB3 0.02 0.04 0.10 -0.04 2.02 2.15 1zzoA1 PRO 99 HG2 0.01 -0.03 0.01 -0.04 2.03 1.97 1zzoA1 PRO 99 HG3 -0.01 0.00 0.03 -0.04 2.03 2.01 1zzoA1 PRO 99 HD2 -0.06 0.17 -0.05 -0.04 3.68 3.70 1zzoA1 PRO 99 HD3 -0.03 0.31 -0.20 -0.04 3.65 3.69 1zzoA1 GLU 100 H 0.09 0.03 -0.46 -0.55 8.60 7.71 1zzoA1 GLU 100 HA 0.06 0.08 0.48 -0.75 4.29 4.15 1zzoA1 GLU 100 HB2 0.05 0.00 0.10 -0.04 2.09 2.19 1zzoA1 GLU 100 HB3 0.05 -0.06 0.05 -0.04 1.99 1.99 1zzoA1 GLU 100 HG2 0.09 0.10 -0.39 -0.04 2.34 2.10 1zzoA1 GLU 100 HG3 0.07 -0.03 -0.05 -0.04 2.34 2.29 1zzoA1 VAL 101 H 0.17 0.43 -0.26 -0.55 8.24 8.03 1zzoA1 VAL 101 HA 0.06 0.29 0.79 -0.75 4.13 4.51 1zzoA1 VAL 101 HB 0.32 0.09 0.03 -0.04 2.12 2.52 1zzoA1 VAL 101 HG13 -0.18 -0.03 -0.44 -0.04 0.97 0.28 1zzoA1 VAL 101 HG23 0.09 -0.04 -0.14 -0.04 0.95 0.82 1zzoA1 THR 102 H 0.04 0.66 0.29 -0.55 8.28 8.72 1zzoA1 THR 102 HA 0.15 0.11 0.72 -0.75 4.39 4.62 1zzoA1 THR 102 HB 0.07 0.02 0.18 -0.04 4.32 4.55 1zzoA1 THR 102 HG23 0.16 -0.03 -0.16 -0.04 1.22 1.14 1zzoA1 PHE 103 H 0.29 0.22 0.20 -0.55 8.34 8.50 1zzoA1 PHE 103 HA -0.12 0.20 0.91 -0.75 4.62 4.86 1zzoA1 PHE 103 HB2 -0.40 0.01 0.11 -0.04 3.15 2.83 1zzoA1 PHE 103 HB3 -0.93 -0.06 -0.08 -0.04 3.06 1.95 1zzoA1 PHE 103 HD2 -0.29 0.09 -0.15 -0.04 7.28 6.89 1zzoA1 PHE 103 HE2 -0.13 0.00 -0.12 -0.04 7.38 7.09 1zzoA1 PHE 103 HZ -0.13 -0.04 -0.20 -0.04 7.32 6.91 1zzoA1 VAL 104 H -0.02 0.69 0.34 -0.55 8.24 8.70 1zzoA1 VAL 104 HA 0.23 0.25 0.91 -0.75 4.13 4.76 1zzoA1 VAL 104 HB -0.09 -0.05 0.03 -0.04 2.12 1.97 1zzoA1 VAL 104 HG13 -0.32 -0.02 -0.27 -0.04 0.97 0.32 1zzoA1 VAL 104 HG23 0.07 0.02 -0.35 -0.04 0.95 0.65 1zzoA1 GLY 105 H 0.44 0.86 0.31 -0.55 8.43 9.50 1zzoA1 GLY 105 HA2 0.39 0.16 0.81 -0.51 4.01 4.86 1zzoA1 GLY 105 HA3 0.63 0.01 0.39 -0.51 4.01 4.54 1zzoA1 VAL 106 H -0.38 0.78 0.28 -0.55 8.24 8.38 1zzoA1 VAL 106 HA -0.28 0.09 0.92 -0.75 4.13 4.10 1zzoA1 VAL 106 HB -0.80 -0.04 0.03 -0.04 2.12 1.26 1zzoA1 VAL 106 HG13 0.08 -0.02 -0.19 -0.04 0.97 0.80 1zzoA1 VAL 106 HG23 -0.63 0.05 -0.34 -0.04 0.95 -0.01 1zzoA1 ALA 107 H -0.62 0.55 0.20 -0.55 8.40 7.99 1zzoA1 ALA 107 HA -1.60 0.31 0.74 -0.75 4.34 3.03 1zzoA1 ALA 107 HB3 -1.62 -0.01 0.04 -0.04 1.41 -0.22 1zzoA1 GLY 108 H -0.58 0.62 0.43 -0.55 8.43 8.35 1zzoA1 GLY 108 HA2 -0.63 0.13 0.67 -0.51 4.01 3.67 1zzoA1 GLY 108 HA3 -1.41 0.04 0.30 -0.51 4.01 2.43 1zzoA1 LEU 109 H -0.56 0.21 0.15 -0.55 8.37 7.62 1zzoA1 LEU 109 HA -0.17 0.07 0.35 -0.75 4.35 3.85 1zzoA1 LEU 109 HB2 0.09 0.10 0.02 -0.04 1.64 1.80 1zzoA1 LEU 109 HB3 0.31 0.01 0.21 -0.04 1.64 2.12 1zzoA1 LEU 109 HG -0.90 -0.08 -0.29 -0.04 1.64 0.33 1zzoA1 LEU 109 HD13 0.32 0.02 -0.04 -0.04 0.93 1.19 1zzoA1 LEU 109 HD23 -0.22 0.02 0.04 -0.04 0.89 0.69 1zzoA1 ASP 110 H -0.17 0.27 -0.08 -0.55 8.40 7.88 1zzoA1 ASP 110 HA 0.04 0.08 0.37 -0.75 4.63 4.37 1zzoA1 ASP 110 HB2 0.18 0.16 -0.36 -0.04 2.71 2.65 1zzoA1 ASP 110 HB3 -0.02 0.00 -0.14 -0.04 2.70 2.51 1zzoA1 GLN 111 H 0.01 0.12 0.15 -0.55 8.47 8.20 1zzoA1 GLN 111 HA -0.06 0.23 0.89 -0.75 4.36 4.67 1zzoA1 GLN 111 HB2 -0.00 -0.03 0.08 -0.04 2.15 2.16 1zzoA1 GLN 111 HB3 -0.02 -0.01 0.16 -0.04 2.02 2.11 1zzoA1 GLN 111 HG2 -0.02 -0.05 -0.10 -0.04 2.40 2.19 1zzoA1 GLN 111 HG3 -0.02 0.06 0.01 -0.04 2.39 2.40 1zzoA1 GLN 111 HE21 -0.05 0.05 -0.03 -0.04 6.97 6.90 1zzoA1 GLN 111 HE22 -0.04 0.00 -0.09 -0.04 7.69 7.52 1zzoA1 VAL 112 H -0.03 0.19 0.15 -0.55 8.24 8.00 1zzoA1 VAL 112 HA -0.03 0.04 0.34 -0.75 4.13 3.73 1zzoA1 VAL 112 HB -0.01 0.04 0.16 -0.04 2.12 2.26 1zzoA1 VAL 112 HG13 0.00 0.02 -0.10 -0.04 0.97 0.86 1zzoA1 VAL 112 HG23 -0.04 0.01 0.10 -0.04 0.95 0.98 1zzoA1 PRO 113 HA 0.04 0.11 0.43 -0.51 4.44 4.50 1zzoA1 PRO 113 HB2 0.03 -0.00 0.02 -0.04 2.28 2.29 1zzoA1 PRO 113 HB3 0.03 0.10 0.06 -0.04 2.02 2.16 1zzoA1 PRO 113 HG2 0.01 0.08 0.05 -0.04 2.03 2.13 1zzoA1 PRO 113 HG3 0.01 0.10 0.06 -0.04 2.03 2.16 1zzoA1 PRO 113 HD2 0.01 0.01 -0.11 -0.04 3.68 3.55 1zzoA1 PRO 113 HD3 -0.00 0.09 0.13 -0.04 3.65 3.84 1zzoA1 ALA 114 H 0.05 0.17 -0.24 -0.55 8.40 7.84 1zzoA1 ALA 114 HA 0.12 0.09 0.43 -0.75 4.34 4.23 1zzoA1 ALA 114 HB3 0.12 0.02 0.07 -0.04 1.41 1.58 1zzoA1 MET 115 H 0.06 0.34 -0.19 -0.55 8.47 8.13 1zzoA1 MET 115 HA 0.35 0.02 0.42 -0.75 4.52 4.55 1zzoA1 MET 115 HB2 0.04 0.13 0.12 -0.04 2.15 2.39 1zzoA1 MET 115 HB3 0.10 -0.02 -0.04 -0.04 2.03 2.02 1zzoA1 MET 115 HG2 -0.32 -0.03 -0.14 -0.04 2.63 2.10 1zzoA1 MET 115 HG3 -0.08 0.18 -0.18 -0.04 2.56 2.44 1zzoA1 MET 115 HE3 -0.32 -0.02 -0.50 -0.04 2.10 1.23 1zzoA1 GLN 116 H 0.10 0.60 -0.07 -0.55 8.47 8.55 1zzoA1 GLN 116 HA 0.12 0.03 0.39 -0.75 4.36 4.15 1zzoA1 GLN 116 HB2 0.06 0.10 0.10 -0.04 2.15 2.38 1zzoA1 GLN 116 HB3 0.05 -0.00 0.02 -0.04 2.02 2.04 1zzoA1 GLN 116 HG2 0.05 -0.01 0.00 -0.04 2.40 2.40 1zzoA1 GLN 116 HG3 0.05 0.22 0.02 -0.04 2.39 2.64 1zzoA1 GLN 116 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 1zzoA1 GLN 116 HE22 0.02 0.07 -0.01 -0.04 7.69 7.73 1zzoA1 GLU 117 H 0.12 0.42 -0.22 -0.55 8.60 8.37 1zzoA1 GLU 117 HA 0.04 0.04 0.41 -0.75 4.29 4.03 1zzoA1 GLU 117 HB2 0.14 0.11 0.17 -0.04 2.09 2.47 1zzoA1 GLU 117 HB3 0.08 -0.02 0.00 -0.04 1.99 2.02 1zzoA1 GLU 117 HG2 0.04 -0.02 0.03 -0.04 2.34 2.35 1zzoA1 GLU 117 HG3 0.07 0.19 0.09 -0.04 2.34 2.64 1zzoA1 PHE 118 H 0.33 0.40 -0.22 -0.55 8.34 8.29 1zzoA1 PHE 118 HA 0.14 0.04 0.44 -0.75 4.62 4.48 1zzoA1 PHE 118 HB2 0.19 0.00 0.15 -0.04 3.15 3.46 1zzoA1 PHE 118 HB3 0.16 0.13 0.17 -0.04 3.06 3.48 1zzoA1 PHE 118 HD2 -0.38 0.12 -0.14 -0.04 7.28 6.84 1zzoA1 PHE 118 HE2 -0.64 -0.01 -0.21 -0.04 7.38 6.48 1zzoA1 PHE 118 HZ -0.29 0.07 -0.24 -0.04 7.32 6.82 1zzoA1 VAL 119 H 0.27 0.50 -0.06 -0.55 8.24 8.40 1zzoA1 VAL 119 HA 0.02 0.05 0.37 -0.75 4.13 3.81 1zzoA1 VAL 119 HB 0.04 -0.02 -0.02 -0.04 2.12 2.07 1zzoA1 VAL 119 HG13 0.25 0.02 -0.02 -0.04 0.97 1.17 1zzoA1 VAL 119 HG23 0.10 0.00 0.04 -0.04 0.95 1.05 1zzoA1 ASN 120 H 0.02 0.39 -0.37 -0.55 8.53 8.02 1zzoA1 ASN 120 HA -0.04 0.01 0.45 -0.75 4.76 4.43 1zzoA1 ASN 120 HB2 -0.03 0.08 0.16 -0.04 2.88 3.05 1zzoA1 ASN 120 HB3 -0.05 -0.07 -0.02 -0.04 2.79 2.62 1zzoA1 ASN 120 HD21 0.01 -0.09 -0.08 -0.04 7.03 6.83 1zzoA1 ASN 120 HD22 0.01 -0.05 -0.10 -0.04 7.74 7.55 1zzoA1 LYS 121 H -0.20 0.40 -0.13 -0.55 8.42 7.94 1zzoA1 LYS 121 HA -0.30 0.01 0.49 -0.75 4.32 3.78 1zzoA1 LYS 121 HB2 -0.34 0.09 0.16 -0.04 1.87 1.74 1zzoA1 LYS 121 HB3 -1.17 0.02 0.10 -0.04 1.79 0.70 1zzoA1 LYS 121 HG2 -0.33 -0.04 0.06 -0.04 1.46 1.12 1zzoA1 LYS 121 HG3 -0.41 -0.06 0.01 -0.04 1.46 0.95 1zzoA1 LYS 121 HD2 -1.90 0.00 -0.14 -0.04 1.69 -0.39 1zzoA1 LYS 121 HD3 -0.65 0.04 0.01 -0.04 1.68 1.04 1zzoA1 LYS 121 HE2 -0.20 -0.02 0.02 -0.04 2.99 2.75 1zzoA1 LYS 121 HE3 -0.19 -0.03 -0.01 -0.04 2.99 2.71 1zzoA1 TYR 122 H -0.33 0.56 -0.02 -0.55 8.29 7.94 1zzoA1 TYR 122 HA -0.18 0.22 0.99 -0.75 4.56 4.84 1zzoA1 TYR 122 HB2 -0.55 -0.04 -0.06 -0.04 3.06 2.37 1zzoA1 TYR 122 HB3 -0.27 -0.05 -0.05 -0.04 2.98 2.58 1zzoA1 TYR 122 HD2 -0.83 0.09 0.03 -0.04 7.15 6.40 1zzoA1 TYR 122 HE2 -0.25 -0.03 -0.01 -0.04 6.85 6.52 1zzoA1 PRO 123 HA -0.04 0.05 0.35 -0.51 4.44 4.29 1zzoA1 PRO 123 HB2 -0.02 0.01 0.19 -0.04 2.28 2.42 1zzoA1 PRO 123 HB3 -0.03 0.05 0.11 -0.04 2.02 2.12 1zzoA1 PRO 123 HG2 -0.02 -0.01 0.04 -0.04 2.03 2.00 1zzoA1 PRO 123 HG3 -0.02 0.03 0.11 -0.04 2.03 2.12 1zzoA1 PRO 123 HD2 0.06 0.07 0.09 -0.04 3.68 3.86 1zzoA1 PRO 123 HD3 -0.01 0.22 0.21 -0.04 3.65 4.03 1zzoA1 VAL 124 H -0.07 0.64 0.39 -0.55 8.24 8.65 1zzoA1 VAL 124 HA -0.06 0.17 0.86 -0.75 4.13 4.35 1zzoA1 VAL 124 HB -0.26 -0.03 0.09 -0.04 2.12 1.88 1zzoA1 VAL 124 HG13 0.13 -0.03 -0.34 -0.04 0.97 0.69 1zzoA1 VAL 124 HG23 -0.03 0.06 -0.13 -0.04 0.95 0.80 1zzoA1 LYS 125 H -0.08 0.15 0.09 -0.55 8.42 8.01 1zzoA1 LYS 125 HA -0.12 0.15 0.64 -0.75 4.32 4.24 1zzoA1 LYS 125 HB2 -0.04 0.01 0.10 -0.04 1.87 1.90 1zzoA1 LYS 125 HB3 -0.03 0.00 0.01 -0.04 1.79 1.74 1zzoA1 LYS 125 HG2 -0.01 -0.06 0.02 -0.04 1.46 1.37 1zzoA1 LYS 125 HG3 -0.03 0.04 -0.04 -0.04 1.46 1.38 1zzoA1 LYS 125 HD2 -0.03 0.12 -0.02 -0.04 1.69 1.72 1zzoA1 LYS 125 HD3 -0.01 -0.05 -0.03 -0.04 1.68 1.54 1zzoA1 LYS 125 HE2 0.01 -0.08 -0.09 -0.04 2.99 2.78 1zzoA1 LYS 125 HE3 -0.00 -0.01 -0.50 -0.04 2.99 2.43 1zzoA1 THR 126 H -0.06 0.02 -0.29 -0.55 8.28 7.40 1zzoA1 THR 126 HA 0.03 0.09 0.41 -0.75 4.39 4.16 1zzoA1 THR 126 HB 0.12 0.03 -0.06 -0.04 4.32 4.37 1zzoA1 THR 126 HG23 0.07 0.01 -0.01 -0.04 1.22 1.25 1zzoA1 PHE 127 H -0.30 0.18 -0.38 -0.55 8.34 7.28 1zzoA1 PHE 127 HA 0.08 0.22 0.91 -0.75 4.62 5.08 1zzoA1 PHE 127 HB2 0.16 0.21 0.12 -0.04 3.15 3.60 1zzoA1 PHE 127 HB3 0.07 0.03 -0.11 -0.04 3.06 3.01 1zzoA1 PHE 127 HD2 0.09 0.08 -0.26 -0.04 7.28 7.14 1zzoA1 PHE 127 HE2 0.21 -0.06 -0.12 -0.04 7.38 7.37 1zzoA1 PHE 127 HZ 0.25 -0.06 -0.12 -0.04 7.32 7.35 1zzoA1 THR 128 H 0.28 0.22 0.16 -0.55 8.28 8.40 1zzoA1 THR 128 HA 0.09 -0.02 0.38 -0.75 4.39 4.09 1zzoA1 THR 128 HB 0.09 0.08 0.16 -0.04 4.32 4.60 1zzoA1 THR 128 HG23 -0.08 -0.03 -0.20 -0.04 1.22 0.86 1zzoA1 GLN 129 H 0.05 0.09 0.23 -0.55 8.47 8.29 1zzoA1 GLN 129 HA 0.13 0.19 1.00 -0.75 4.36 4.93 1zzoA1 GLN 129 HB2 0.08 -0.14 0.18 -0.04 2.15 2.23 1zzoA1 GLN 129 HB3 0.21 -0.04 -0.02 -0.04 2.02 2.13 1zzoA1 GLN 129 HG2 -0.08 0.30 -0.09 -0.04 2.40 2.48 1zzoA1 GLN 129 HG3 0.08 -0.03 -0.02 -0.04 2.39 2.38 1zzoA1 GLN 129 HE21 -0.08 -0.13 -0.03 -0.04 6.97 6.69 1zzoA1 GLN 129 HE22 -0.77 0.58 0.07 -0.04 7.69 7.53 1zzoA1 LEU 130 H -0.08 0.84 0.25 -0.55 8.37 8.83 1zzoA1 LEU 130 HA -0.07 0.16 0.91 -0.75 4.35 4.60 1zzoA1 LEU 130 HB2 -0.15 -0.07 0.14 -0.04 1.64 1.52 1zzoA1 LEU 130 HB3 -0.07 -0.05 -0.08 -0.04 1.64 1.40 1zzoA1 LEU 130 HG -0.28 0.17 -0.15 -0.04 1.64 1.34 1zzoA1 LEU 130 HD13 -0.17 -0.01 -0.21 -0.04 0.93 0.50 1zzoA1 LEU 130 HD23 -0.36 -0.02 -0.38 -0.04 0.89 0.09 1zzoA1 ALA 131 H -0.07 0.63 0.22 -0.55 8.40 8.63 1zzoA1 ALA 131 HA -0.22 0.14 0.72 -0.75 4.34 4.23 1zzoA1 ALA 131 HB3 -0.08 0.00 0.09 -0.04 1.41 1.38 1zzoA1 ASP 132 H -0.27 0.73 0.11 -0.55 8.40 8.43 1zzoA1 ASP 132 HA -0.11 0.04 0.63 -0.75 4.63 4.43 1zzoA1 ASP 132 HB2 -0.09 0.05 -0.03 -0.04 2.71 2.60 1zzoA1 ASP 132 HB3 -0.32 0.25 0.10 -0.04 2.70 2.69 1zzoA1 THR 133 H -0.13 0.46 -0.13 -0.55 8.28 7.93 1zzoA1 THR 133 HA -0.20 0.11 0.45 -0.75 4.39 3.99 1zzoA1 THR 133 HB -0.09 0.03 0.09 -0.04 4.32 4.30 1zzoA1 THR 133 HG23 -0.11 0.05 0.05 -0.04 1.22 1.16 1zzoA1 ASP 134 H -0.09 0.07 -0.09 -0.55 8.40 7.74 1zzoA1 ASP 134 HA -0.08 0.24 0.71 -0.75 4.63 4.74 1zzoA1 ASP 134 HB2 -0.04 0.08 0.15 -0.04 2.71 2.87 1zzoA1 ASP 134 HB3 -0.04 0.03 0.09 -0.04 2.70 2.73 1zzoA1 GLY 135 H -0.18 0.27 -0.53 -0.55 8.43 7.44 1zzoA1 GLY 135 HA2 -0.29 0.05 0.32 -0.51 4.01 3.58 1zzoA1 GLY 135 HA3 -0.16 0.16 0.35 -0.51 4.01 3.85 1zzoA1 SER 136 H -0.03 0.01 -0.40 -0.55 8.46 7.49 1zzoA1 SER 136 HA 0.02 0.18 0.42 -0.75 4.49 4.36 1zzoA1 SER 136 HB2 0.04 0.08 0.03 -0.04 3.95 4.07 1zzoA1 SER 136 HB3 0.01 0.07 0.03 -0.04 3.93 4.00 1zzoA1 VAL 137 H 0.04 -0.00 -0.14 -0.55 8.24 7.59 1zzoA1 VAL 137 HA -0.13 0.19 0.39 -0.75 4.13 3.83 1zzoA1 VAL 137 HB 0.12 -0.07 -0.04 -0.04 2.12 2.10 1zzoA1 VAL 137 HG13 -0.22 0.04 -0.21 -0.04 0.97 0.53 1zzoA1 VAL 137 HG23 0.03 -0.01 -0.08 -0.04 0.95 0.85 1zzoA1 TRP 138 H 0.39 0.01 -0.26 -0.55 7.97 7.56 1zzoA1 TRP 138 HA 0.10 0.05 0.31 -0.75 4.62 4.33 1zzoA1 TRP 138 HB2 -0.03 -0.00 0.06 -0.04 3.23 3.22 1zzoA1 TRP 138 HB3 -0.07 0.37 -0.05 -0.04 3.23 3.45 1zzoA1 TRP 138 HD1 0.04 -0.14 -0.17 -0.04 7.22 6.91 1zzoA1 TRP 138 HE1 -0.27 0.33 -0.24 -0.04 10.20 9.99 1zzoA1 TRP 138 HE3 -0.07 0.23 -0.33 -0.04 7.59 7.38 1zzoA1 TRP 138 HZ2 -0.36 0.19 -0.18 -0.04 7.44 7.06 1zzoA1 TRP 138 HZ3 -0.04 0.08 -0.47 -0.04 7.13 6.66 1zzoA1 TRP 138 HH2 -0.17 -0.08 -0.31 -0.04 7.19 6.58 1zzoA1 ALA 139 H 0.16 0.38 -0.28 -0.55 8.40 8.12 1zzoA1 ALA 139 HA 0.07 0.03 0.34 -0.75 4.34 4.02 1zzoA1 ALA 139 HB3 0.04 0.03 0.09 -0.04 1.41 1.52 1zzoA1 ASN 140 H 0.03 0.39 -0.31 -0.55 8.53 8.10 1zzoA1 ASN 140 HA -0.09 0.01 0.35 -0.75 4.76 4.29 1zzoA1 ASN 140 HB2 -0.08 -0.01 0.11 -0.04 2.88 2.87 1zzoA1 ASN 140 HB3 -0.23 0.11 0.09 -0.04 2.79 2.72 1zzoA1 ASN 140 HD21 -0.44 0.52 0.06 -0.04 7.03 7.13 1zzoA1 ASN 140 HD22 -1.29 -0.08 -0.17 -0.04 7.74 6.16 1zzoA1 PHE 141 H 0.11 0.31 -0.50 -0.55 8.34 7.71 1zzoA1 PHE 141 HA -0.04 0.18 0.81 -0.75 4.62 4.82 1zzoA1 PHE 141 HB2 -0.29 0.01 -0.00 -0.04 3.15 2.82 1zzoA1 PHE 141 HB3 -0.25 -0.07 0.04 -0.04 3.06 2.74 1zzoA1 PHE 141 HD2 0.02 0.09 -0.08 -0.04 7.28 7.27 1zzoA1 PHE 141 HE2 -0.20 -0.06 -0.15 -0.04 7.38 6.92 1zzoA1 PHE 141 HZ 0.34 -0.00 -0.15 -0.04 7.32 7.46 1zzoA1 GLY 142 H -0.01 0.45 -0.29 -0.55 8.43 8.04 1zzoA1 GLY 142 HA2 -0.01 0.02 0.26 -0.51 4.01 3.77 1zzoA1 GLY 142 HA3 -0.03 0.02 0.37 -0.51 4.01 3.86 1zzoA1 VAL 143 H -0.13 0.55 -0.20 -0.55 8.24 7.91 1zzoA1 VAL 143 HA -0.26 0.11 0.72 -0.75 4.13 3.95 1zzoA1 VAL 143 HB -0.79 -0.06 0.02 -0.04 2.12 1.25 1zzoA1 VAL 143 HG13 -1.03 -0.01 -0.30 -0.04 0.97 -0.41 1zzoA1 VAL 143 HG23 -1.22 0.02 -0.21 -0.04 0.95 -0.50 1zzoA1 THR 144 H -0.06 0.13 0.14 -0.55 8.28 7.94 1zzoA1 THR 144 HA 0.23 0.19 0.83 -0.75 4.39 4.88 1zzoA1 THR 144 HB 0.09 -0.03 0.02 -0.04 4.32 4.36 1zzoA1 THR 144 HG23 0.04 0.02 -0.21 -0.04 1.22 1.03 1zzoA1 GLN 145 H -0.05 0.10 0.09 -0.55 8.47 8.06 1zzoA1 GLN 145 HA 0.25 0.14 0.80 -0.75 4.36 4.80 1zzoA1 GLN 145 HB2 0.03 -0.01 -0.02 -0.04 2.15 2.11 1zzoA1 GLN 145 HB3 0.10 0.09 -0.01 -0.04 2.02 2.16 1zzoA1 GLN 145 HG2 0.13 0.07 -0.09 -0.04 2.40 2.47 1zzoA1 GLN 145 HG3 0.08 -0.12 -0.52 -0.04 2.39 1.79 1zzoA1 GLN 145 HE21 0.04 0.00 -0.04 -0.04 6.97 6.93 1zzoA1 GLN 145 HE22 0.04 -0.02 -0.08 -0.04 7.69 7.59 1zzoA1 GLN 146 H 0.15 0.11 0.07 -0.55 8.47 8.25 1zzoA1 GLN 146 HA -0.24 0.16 0.57 -0.75 4.36 4.10 1zzoA1 GLN 146 HB2 -0.13 0.14 0.07 -0.04 2.15 2.20 1zzoA1 GLN 146 HB3 0.03 -0.00 -0.20 -0.04 2.02 1.80 1zzoA1 GLN 146 HG2 -0.07 0.00 -0.23 -0.04 2.40 2.06 1zzoA1 GLN 146 HG3 -0.21 -0.13 -0.02 -0.04 2.39 1.99 1zzoA1 GLN 146 HE21 0.37 0.05 0.03 -0.04 6.97 7.38 1zzoA1 GLN 146 HE22 0.05 -0.06 -0.04 -0.04 7.69 7.60 1zzoA1 PRO 147 HA -0.11 0.22 0.48 -0.51 4.44 4.52 1zzoA1 PRO 147 HB2 0.18 0.14 0.01 -0.04 2.28 2.56 1zzoA1 PRO 147 HB3 0.17 -0.08 0.06 -0.04 2.02 2.12 1zzoA1 PRO 147 HG2 0.16 0.13 -0.43 -0.04 2.03 1.85 1zzoA1 PRO 147 HG3 0.18 -0.05 -0.11 -0.04 2.03 2.01 1zzoA1 PRO 147 HD2 0.08 0.09 0.31 -0.04 3.68 4.12 1zzoA1 PRO 147 HD3 0.08 -0.05 0.03 -0.04 3.65 3.67 1zzoA1 ALA 148 H -0.20 0.42 0.38 -0.55 8.40 8.45 1zzoA1 ALA 148 HA 0.03 0.22 0.85 -0.75 4.34 4.69 1zzoA1 ALA 148 HB3 -0.38 0.02 0.02 -0.04 1.41 1.03 1zzoA1 TYR 149 H 0.15 0.68 0.39 -0.55 8.29 8.97 1zzoA1 TYR 149 HA 0.02 0.32 1.10 -0.75 4.56 5.24 1zzoA1 TYR 149 HB2 0.09 -0.02 0.10 -0.04 3.06 3.18 1zzoA1 TYR 149 HB3 -0.65 0.03 -0.04 -0.04 2.98 2.28 1zzoA1 TYR 149 HD2 -0.01 0.08 -0.17 -0.04 7.15 7.01 1zzoA1 TYR 149 HE2 -0.09 0.00 -0.11 -0.04 6.85 6.61 1zzoA1 ALA 150 H -0.18 0.67 0.36 -0.55 8.40 8.70 1zzoA1 ALA 150 HA -0.00 0.24 1.03 -0.75 4.34 4.85 1zzoA1 ALA 150 HB3 -0.17 -0.02 0.00 -0.04 1.41 1.18 1zzoA1 PHE 151 H 0.20 0.77 0.32 -0.55 8.34 9.07 1zzoA1 PHE 151 HA -0.04 0.23 1.04 -0.75 4.62 5.10 1zzoA1 PHE 151 HB2 0.01 -0.05 0.17 -0.04 3.15 3.24 1zzoA1 PHE 151 HB3 -0.03 0.07 -0.01 -0.04 3.06 3.05 1zzoA1 PHE 151 HD2 -0.04 0.14 -0.08 -0.04 7.28 7.25 1zzoA1 PHE 151 HE2 -0.05 -0.00 -0.11 -0.04 7.38 7.17 1zzoA1 PHE 151 HZ -0.25 -0.05 -0.12 -0.04 7.32 6.86 1zzoA1 VAL 152 H 0.04 0.79 0.37 -0.55 8.24 8.89 1zzoA1 VAL 152 HA 0.11 0.37 1.08 -0.75 4.13 4.94 1zzoA1 VAL 152 HB 0.05 -0.04 0.17 -0.04 2.12 2.26 1zzoA1 VAL 152 HG13 0.10 0.06 -0.17 -0.04 0.97 0.91 1zzoA1 VAL 152 HG23 0.13 -0.02 -0.27 -0.04 0.95 0.75 1zzoA1 ASP 153 H 0.08 0.39 0.23 -0.55 8.40 8.55 1zzoA1 ASP 153 HA 0.02 0.23 0.78 -0.75 4.63 4.90 1zzoA1 ASP 153 HB2 0.00 0.20 0.22 -0.04 2.71 3.10 1zzoA1 ASP 153 HB3 0.05 0.01 0.08 -0.04 2.70 2.80 1zzoA1 PRO 154 HA -0.04 0.12 0.16 -0.51 4.44 4.17 1zzoA1 PRO 154 HB2 -0.32 -0.03 -0.02 -0.04 2.28 1.88 1zzoA1 PRO 154 HB3 -0.10 0.18 -0.12 -0.04 2.02 1.94 1zzoA1 PRO 154 HG2 -0.09 0.08 0.08 -0.04 2.03 2.06 1zzoA1 PRO 154 HG3 -0.04 0.02 -0.10 -0.04 2.03 1.87 1zzoA1 PRO 154 HD2 -0.12 0.09 0.25 -0.04 3.68 3.86 1zzoA1 PRO 154 HD3 -0.03 0.21 0.26 -0.04 3.65 4.04 1zzoA1 HIS 155 H -0.06 0.05 -0.41 -0.55 8.41 7.44 1zzoA1 HIS 155 HA 0.02 0.19 0.65 -0.75 4.63 4.74 1zzoA1 HIS 155 HB2 0.02 -0.09 0.03 -0.04 3.26 3.19 1zzoA1 HIS 155 HB3 0.02 0.02 0.11 -0.04 3.20 3.32 1zzoA1 HIS 155 HD2 0.02 -0.00 0.01 -0.04 6.97 6.95 1zzoA1 HIS 155 HE1 0.01 0.00 -0.02 -0.04 7.75 7.70 1zzoA1 GLY 156 H 0.07 0.60 -0.25 -0.55 8.43 8.30 1zzoA1 GLY 156 HA2 0.08 0.07 0.26 -0.51 4.01 3.91 1zzoA1 GLY 156 HA3 0.08 0.16 0.70 -0.51 4.01 4.44 1zzoA1 ASN 157 H 0.11 -0.04 -0.17 -0.55 8.53 7.89 1zzoA1 ASN 157 HA 0.08 0.05 0.46 -0.75 4.76 4.60 1zzoA1 ASN 157 HB2 0.09 -0.08 0.10 -0.04 2.88 2.95 1zzoA1 ASN 157 HB3 0.07 0.05 -0.02 -0.04 2.79 2.85 1zzoA1 ASN 157 HD21 0.08 0.04 -0.02 -0.04 7.03 7.08 1zzoA1 ASN 157 HD22 0.13 -0.01 0.00 -0.04 7.74 7.82 1zzoA1 VAL 158 H 0.09 0.14 0.22 -0.55 8.24 8.14 1zzoA1 VAL 158 HA 0.15 0.44 1.13 -0.75 4.13 5.09 1zzoA1 VAL 158 HB 0.14 -0.07 0.11 -0.04 2.12 2.26 1zzoA1 VAL 158 HG13 0.30 -0.01 -0.25 -0.04 0.97 0.97 1zzoA1 VAL 158 HG23 0.19 0.06 -0.20 -0.04 0.95 0.95 1zzoA1 ASP 159 H 0.18 0.66 0.29 -0.55 8.40 8.98 1zzoA1 ASP 159 HA 0.11 0.14 0.96 -0.75 4.63 5.08 1zzoA1 ASP 159 HB2 0.09 0.00 -0.08 -0.04 2.71 2.68 1zzoA1 ASP 159 HB3 0.17 -0.01 0.14 -0.04 2.70 2.96 1zzoA1 VAL 160 H 0.10 0.19 0.16 -0.55 8.24 8.14 1zzoA1 VAL 160 HA 0.10 0.28 1.13 -0.75 4.13 4.89 1zzoA1 VAL 160 HB 0.03 -0.03 0.13 -0.04 2.12 2.22 1zzoA1 VAL 160 HG13 -0.10 0.01 -0.20 -0.04 0.97 0.63 1zzoA1 VAL 160 HG23 0.12 0.03 -0.06 -0.04 0.95 1.00 1zzoA1 VAL 161 H 0.17 0.81 0.40 -0.55 8.24 9.07 1zzoA1 VAL 161 HA 0.09 0.14 0.95 -0.75 4.13 4.56 1zzoA1 VAL 161 HB 0.36 -0.03 0.12 -0.04 2.12 2.53 1zzoA1 VAL 161 HG13 0.11 -0.00 -0.22 -0.04 0.97 0.81 1zzoA1 VAL 161 HG23 0.16 0.01 -0.18 -0.04 0.95 0.90 1zzoA1 ARG 162 H 0.04 0.18 0.15 -0.55 8.46 8.28 1zzoA1 ARG 162 HA 0.01 0.13 1.02 -0.75 4.34 4.75 1zzoA1 ARG 162 HB2 0.00 -0.03 0.17 -0.04 1.90 2.00 1zzoA1 ARG 162 HB3 -0.02 0.03 0.05 -0.04 1.80 1.82 1zzoA1 ARG 162 HG2 -0.12 0.02 -0.04 -0.04 1.67 1.49 1zzoA1 ARG 162 HG3 -0.04 -0.02 -0.13 -0.04 1.67 1.44 1zzoA1 ARG 162 HD2 -0.02 -0.02 0.03 -0.04 3.22 3.17 1zzoA1 ARG 162 HD3 -0.04 -0.05 0.04 -0.04 3.22 3.12 1zzoA1 GLY 163 H 0.08 0.58 0.30 -0.55 8.43 8.83 1zzoA1 GLY 163 HA2 0.08 -0.03 0.30 -0.51 4.01 3.85 1zzoA1 GLY 163 HA3 0.08 0.17 0.89 -0.51 4.01 4.64 1zzoA1 ARG 164 H 0.09 0.06 0.12 -0.55 8.46 8.18 1zzoA1 ARG 164 HA 0.22 0.09 0.46 -0.75 4.34 4.36 1zzoA1 ARG 164 HB2 0.09 -0.00 0.03 -0.04 1.90 1.97 1zzoA1 ARG 164 HB3 0.10 -0.01 0.08 -0.04 1.80 1.93 1zzoA1 ARG 164 HG2 0.06 -0.02 0.10 -0.04 1.67 1.77 1zzoA1 ARG 164 HG3 0.05 -0.01 -0.17 -0.04 1.67 1.50 1zzoA1 ARG 164 HD2 0.04 0.01 -0.02 -0.04 3.22 3.21 1zzoA1 ARG 164 HD3 0.04 -0.00 -0.05 -0.04 3.22 3.17 1zzoA1 MET 165 H 0.09 0.23 0.11 -0.55 8.47 8.35 1zzoA1 MET 165 HA -0.04 0.10 0.68 -0.75 4.52 4.51 1zzoA1 MET 165 HB2 -0.28 0.13 -0.32 -0.04 2.15 1.64 1zzoA1 MET 165 HB3 -0.44 -0.01 -0.05 -0.04 2.03 1.49 1zzoA1 MET 165 HG2 -0.17 0.02 -0.14 -0.04 2.63 2.30 1zzoA1 MET 165 HG3 -0.12 -0.02 -0.00 -0.04 2.56 2.37 1zzoA1 MET 165 HE3 -0.01 0.03 -0.15 -0.04 2.10 1.92 1zzoA1 SER 166 H -0.05 0.12 0.09 -0.55 8.46 8.08 1zzoA1 SER 166 HA -0.04 0.18 0.53 -0.75 4.49 4.41 1zzoA1 SER 166 HB2 -0.03 -0.01 0.15 -0.04 3.95 4.01 1zzoA1 SER 166 HB3 -0.03 0.12 0.10 -0.04 3.93 4.08 1zzoA1 GLN 167 H -0.04 0.19 0.18 -0.55 8.47 8.25 1zzoA1 GLN 167 HA -0.07 0.16 0.39 -0.75 4.36 4.08 1zzoA1 GLN 167 HB2 -0.05 0.05 0.16 -0.04 2.15 2.26 1zzoA1 GLN 167 HB3 -0.04 -0.03 0.11 -0.04 2.02 2.03 1zzoA1 GLN 167 HG2 -0.03 -0.00 -0.12 -0.04 2.40 2.20 1zzoA1 GLN 167 HG3 -0.05 0.06 0.07 -0.04 2.39 2.42 1zzoA1 GLN 167 HE21 -0.02 0.03 -0.02 -0.04 6.97 6.92 1zzoA1 GLN 167 HE22 -0.02 -0.00 -0.05 -0.04 7.69 7.58 1zzoA1 ASP 168 H -0.04 0.06 -0.12 -0.55 8.40 7.75 1zzoA1 ASP 168 HA -0.03 0.15 0.41 -0.75 4.63 4.40 1zzoA1 ASP 168 HB2 -0.03 -0.06 0.06 -0.04 2.71 2.63 1zzoA1 ASP 168 HB3 -0.03 0.08 -0.03 -0.04 2.70 2.67 1zzoA1 GLU 169 H -0.06 0.01 -0.27 -0.55 8.60 7.73 1zzoA1 GLU 169 HA -0.08 0.10 0.39 -0.75 4.29 3.95 1zzoA1 GLU 169 HB2 -0.07 -0.04 0.07 -0.04 2.09 2.01 1zzoA1 GLU 169 HB3 -0.10 0.00 0.04 -0.04 1.99 1.90 1zzoA1 GLU 169 HG2 -0.15 0.03 -0.22 -0.04 2.34 1.96 1zzoA1 GLU 169 HG3 -0.11 0.01 0.01 -0.04 2.34 2.21 1zzoA1 LEU 170 H -0.10 0.52 -0.24 -0.55 8.37 8.00 1zzoA1 LEU 170 HA -0.07 0.04 0.32 -0.75 4.35 3.88 1zzoA1 LEU 170 HB2 -0.17 0.02 -0.04 -0.04 1.64 1.40 1zzoA1 LEU 170 HB3 -0.08 0.06 0.04 -0.04 1.64 1.62 1zzoA1 LEU 170 HG 0.06 0.03 -0.21 -0.04 1.64 1.47 1zzoA1 LEU 170 HD13 0.05 -0.01 -0.06 -0.04 0.93 0.87 1zzoA1 LEU 170 HD23 -0.06 0.01 -0.13 -0.04 0.89 0.66 1zzoA1 THR 171 H -0.07 0.52 -0.22 -0.55 8.28 7.96 1zzoA1 THR 171 HA -0.15 0.06 0.34 -0.75 4.39 3.88 1zzoA1 THR 171 HB -0.03 0.05 0.16 -0.04 4.32 4.45 1zzoA1 THR 171 HG23 0.05 -0.01 -0.10 -0.04 1.22 1.12 1zzoA1 ARG 172 H -0.08 0.56 -0.14 -0.55 8.46 8.25 1zzoA1 ARG 172 HA -0.06 0.02 0.44 -0.75 4.34 3.99 1zzoA1 ARG 172 HB2 -0.09 0.05 0.14 -0.04 1.90 1.97 1zzoA1 ARG 172 HB3 -0.08 -0.03 -0.00 -0.04 1.80 1.65 1zzoA1 ARG 172 HG2 -0.04 -0.02 0.01 -0.04 1.67 1.58 1zzoA1 ARG 172 HG3 -0.04 0.04 0.06 -0.04 1.67 1.68 1zzoA1 ARG 172 HD2 -0.05 -0.04 -0.15 -0.04 3.22 2.93 1zzoA1 ARG 172 HD3 -0.05 -0.01 -0.04 -0.04 3.22 3.08 1zzoA1 ARG 173 H -0.17 0.62 -0.16 -0.55 8.46 8.20 1zzoA1 ARG 173 HA -0.25 0.02 0.45 -0.75 4.34 3.80 1zzoA1 ARG 173 HB2 -0.42 0.07 0.11 -0.04 1.90 1.62 1zzoA1 ARG 173 HB3 -1.12 -0.02 -0.05 -0.04 1.80 0.57 1zzoA1 ARG 173 HG2 -0.43 -0.03 -0.02 -0.04 1.67 1.14 1zzoA1 ARG 173 HG3 -0.31 0.06 -0.00 -0.04 1.67 1.37 1zzoA1 ARG 173 HD2 -0.57 -0.02 -0.13 -0.04 3.22 2.46 1zzoA1 ARG 173 HD3 -1.43 0.01 -0.08 -0.04 3.22 1.68 1zzoA1 VAL 174 H -0.10 0.65 -0.13 -0.55 8.24 8.11 1zzoA1 VAL 174 HA 0.00 0.02 0.34 -0.75 4.13 3.75 1zzoA1 VAL 174 HB -0.24 0.09 0.12 -0.04 2.12 2.05 1zzoA1 VAL 174 HG13 -0.15 -0.00 -0.18 -0.04 0.97 0.60 1zzoA1 VAL 174 HG23 0.10 0.01 -0.06 -0.04 0.95 0.96 1zzoA1 THR 175 H -0.10 0.54 -0.18 -0.55 8.28 8.00 1zzoA1 THR 175 HA 0.02 0.02 0.38 -0.75 4.39 4.06 1zzoA1 THR 175 HB 0.02 -0.07 0.03 -0.04 4.32 4.26 1zzoA1 THR 175 HG23 0.03 0.15 0.05 -0.04 1.22 1.40 1zzoA1 ALA 176 H -0.07 0.42 -0.33 -0.55 8.40 7.87 1zzoA1 ALA 176 HA -0.03 -0.02 0.36 -0.75 4.34 3.90 1zzoA1 ALA 176 HB3 -0.08 0.03 0.09 -0.04 1.41 1.41 1zzoA1 LEU 177 H -0.03 0.38 -0.44 -0.55 8.37 7.73 1zzoA1 LEU 177 HA 0.00 -0.04 0.39 -0.75 4.35 3.94 1zzoA1 LEU 177 HB2 0.01 0.18 0.06 -0.04 1.64 1.85 1zzoA1 LEU 177 HB3 0.01 -0.06 0.08 -0.04 1.64 1.64 1zzoA1 LEU 177 HG 0.02 0.25 0.05 -0.04 1.64 1.92 1zzoA1 LEU 177 HD13 0.09 -0.01 -0.03 -0.04 0.93 0.94 1zzoA1 LEU 177 HD23 0.08 -0.04 -0.25 -0.04 0.89 0.64 1zzoA1 THR 178 H 0.00 0.35 -0.40 -0.55 8.28 7.69