============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 1 1.000 35.998 64.605 29.828 -99.200 -91.000 HIS 10 0.900 31.603 48.350 36.893 -99.200 -91.000 PHE 21 1.000 48.638 60.231 43.706 -99.200 -91.000 PHE 45 1.000 40.774 62.956 40.889 -99.200 -91.000 TYR 59 0.840 45.953 51.420 53.095 -99.200 -91.000 TRP 66 1.040 35.721 46.826 51.250 -99.200 -91.000 TRP6 66 1.020 35.033 47.827 53.284 -99.200 -91.000 TYR 73 0.840 44.771 50.000 40.395 -99.200 -91.000 HIS 91 0.900 49.685 58.388 62.804 -99.200 -91.000 TRP 103 1.040 49.840 42.615 48.035 -99.200 -91.000 TRP6 103 1.020 47.833 43.420 48.980 -99.200 -91.000 PHE 140 1.000 58.653 47.066 52.324 -99.200 -91.000 PHE 149 1.000 52.537 66.416 50.033 -99.200 -91.000 TRP 167 1.040 56.977 56.669 38.578 -99.200 -91.000 TRP6 167 1.020 55.762 56.884 40.601 -99.200 -91.000 PHE 168 1.000 51.043 60.566 34.786 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1puiA1 PHE 11 HA 0.01 -0.06 0.19 -0.75 4.62 4.01 1puiA1 PHE 11 HB2 -0.01 -0.01 -0.06 -0.04 3.15 3.03 1puiA1 PHE 11 HB3 -0.01 -0.03 0.09 -0.04 3.06 3.07 1puiA1 PHE 11 HD2 -0.00 0.01 0.04 -0.04 7.28 7.29 1puiA1 PHE 11 HE2 -0.00 -0.00 0.01 -0.04 7.38 7.35 1puiA1 PHE 11 HZ -0.00 -0.01 0.01 -0.04 7.32 7.27 1puiA1 VAL 12 H 0.17 0.19 0.17 -0.55 8.24 8.22 1puiA1 VAL 12 HA -0.08 0.30 1.08 -0.75 4.13 4.67 1puiA1 VAL 12 HB 0.03 -0.07 0.12 -0.04 2.12 2.17 1puiA1 VAL 12 HG13 -0.20 0.01 -0.04 -0.04 0.97 0.69 1puiA1 VAL 12 HG23 0.18 -0.01 -0.10 -0.04 0.95 0.98 1puiA1 MET 13 H -0.26 0.75 0.40 -0.55 8.47 8.82 1puiA1 MET 13 HA -0.07 0.16 0.95 -0.75 4.52 4.81 1puiA1 MET 13 HB2 -0.09 -0.02 -0.02 -0.04 2.15 1.98 1puiA1 MET 13 HB3 -0.06 0.02 0.04 -0.04 2.03 1.99 1puiA1 MET 13 HG2 -0.06 0.03 -0.11 -0.04 2.63 2.45 1puiA1 MET 13 HG3 -0.02 -0.09 -0.57 -0.04 2.56 1.84 1puiA1 MET 13 HE3 0.01 0.01 -0.18 -0.04 2.10 1.89 1puiA1 SER 14 H -0.07 0.29 0.19 -0.55 8.46 8.33 1puiA1 SER 14 HA -0.11 0.32 0.81 -0.75 4.49 4.75 1puiA1 SER 14 HB2 -0.08 -0.03 -0.08 -0.04 3.95 3.73 1puiA1 SER 14 HB3 -0.09 0.01 -0.09 -0.04 3.93 3.72 1puiA1 ALA 15 H -0.07 0.68 0.27 -0.55 8.40 8.73 1puiA1 ALA 15 HA -0.04 0.22 0.92 -0.75 4.34 4.69 1puiA1 ALA 15 HB3 0.01 0.01 -0.13 -0.04 1.41 1.26 1puiA1 PRO 16 HA -0.10 0.10 0.48 -0.51 4.44 4.41 1puiA1 PRO 16 HB2 -0.17 0.02 0.00 -0.04 2.28 2.09 1puiA1 PRO 16 HB3 -0.15 0.01 0.07 -0.04 2.02 1.92 1puiA1 PRO 16 HG2 -0.65 -0.02 0.06 -0.04 2.03 1.38 1puiA1 PRO 16 HG3 -0.50 0.05 0.06 -0.04 2.03 1.60 1puiA1 PRO 16 HD2 -0.12 0.16 0.24 -0.04 3.68 3.92 1puiA1 PRO 16 HD3 -0.14 0.17 0.16 -0.04 3.65 3.80 1puiA1 ASP 17 H -0.03 0.22 -0.09 -0.55 8.40 7.95 1puiA1 ASP 17 HA 0.00 0.22 0.46 -0.75 4.63 4.56 1puiA1 ASP 17 HB2 0.06 -0.06 0.15 -0.04 2.71 2.81 1puiA1 ASP 17 HB3 0.01 0.21 -0.12 -0.04 2.70 2.77 1puiA1 ILE 18 H 0.06 0.21 0.11 -0.55 8.25 8.09 1puiA1 ILE 18 HA 0.08 0.12 0.31 -0.75 4.18 3.94 1puiA1 ILE 18 HB 0.12 0.08 0.02 -0.04 1.89 2.06 1puiA1 ILE 18 HG12 0.06 -0.08 0.08 -0.04 1.49 1.51 1puiA1 ILE 18 HG13 0.05 0.03 -0.18 -0.04 1.21 1.07 1puiA1 ILE 18 HG23 0.14 0.01 0.02 -0.04 0.93 1.06 1puiA1 ILE 18 HD13 0.04 0.02 -0.10 -0.04 0.88 0.80 1puiA1 ARG 19 H 0.10 0.03 -0.27 -0.55 8.46 7.78 1puiA1 ARG 19 HA 0.01 0.15 0.44 -0.75 4.34 4.18 1puiA1 ARG 19 HB2 0.11 -0.04 -0.04 -0.04 1.90 1.89 1puiA1 ARG 19 HB3 -0.05 0.05 0.04 -0.04 1.80 1.80 1puiA1 ARG 19 HG2 0.01 0.06 -0.01 -0.04 1.67 1.69 1puiA1 ARG 19 HG3 0.05 -0.09 -0.01 -0.04 1.67 1.58 1puiA1 ARG 19 HD2 0.02 0.02 -0.02 -0.04 3.22 3.20 1puiA1 ARG 19 HD3 0.03 0.01 -0.02 -0.04 3.22 3.20 1puiA1 HIS 20 H 0.21 0.26 -0.46 -0.55 8.41 7.88 1puiA1 HIS 20 HA -0.01 0.22 0.80 -0.75 4.63 4.89 1puiA1 HIS 20 HB2 -0.01 -0.09 0.09 -0.04 3.26 3.21 1puiA1 HIS 20 HB3 -0.02 0.01 0.14 -0.04 3.20 3.30 1puiA1 HIS 20 HD2 -0.01 0.02 0.02 -0.04 6.97 6.95 1puiA1 HIS 20 HE1 0.00 -0.01 -0.08 -0.04 7.75 7.62 1puiA1 LEU 21 H 0.07 0.21 -0.35 -0.55 8.37 7.75 1puiA1 LEU 21 HA 0.03 -0.00 0.34 -0.75 4.35 3.97 1puiA1 LEU 21 HB2 0.07 0.11 0.01 -0.04 1.64 1.79 1puiA1 LEU 21 HB3 0.07 0.07 -0.04 -0.04 1.64 1.69 1puiA1 LEU 21 HG 0.06 -0.08 -0.03 -0.04 1.64 1.55 1puiA1 LEU 21 HD13 0.19 -0.00 -0.05 -0.04 0.93 1.03 1puiA1 LEU 21 HD23 0.00 -0.01 -0.14 -0.04 0.89 0.70 1puiA1 PRO 22 HA -0.01 0.02 0.37 -0.51 4.44 4.31 1puiA1 PRO 22 HB2 0.00 0.06 -0.01 -0.04 2.28 2.30 1puiA1 PRO 22 HB3 -0.01 -0.01 0.06 -0.04 2.02 2.01 1puiA1 PRO 22 HG2 0.03 0.09 -0.10 -0.04 2.03 2.01 1puiA1 PRO 22 HG3 0.02 0.00 -0.05 -0.04 2.03 1.96 1puiA1 PRO 22 HD2 0.03 0.03 0.09 -0.04 3.68 3.79 1puiA1 PRO 22 HD3 -0.00 0.10 0.08 -0.04 3.65 3.79 1puiA1 SER 23 H -0.01 0.03 0.10 -0.55 8.46 8.04 1puiA1 SER 23 HA -0.01 0.01 0.33 -0.75 4.49 4.07 1puiA1 SER 23 HB2 -0.01 -0.01 0.13 -0.04 3.95 4.02 1puiA1 SER 23 HB3 0.00 -0.00 0.04 -0.04 3.93 3.93 1puiA1 ASP 24 H -0.00 0.08 0.09 -0.55 8.40 8.02 1puiA1 ASP 24 HA 0.02 0.18 0.46 -0.75 4.63 4.54 1puiA1 ASP 24 HB2 -0.00 0.06 0.12 -0.04 2.71 2.85 1puiA1 ASP 24 HB3 -0.01 -0.02 0.21 -0.04 2.70 2.84 1puiA1 THR 25 H 0.02 0.63 -0.15 -0.55 8.28 8.23 1puiA1 THR 25 HA 0.01 0.21 0.85 -0.75 4.39 4.70 1puiA1 THR 25 HB 0.01 -0.05 0.06 -0.04 4.32 4.30 1puiA1 THR 25 HG23 0.00 -0.02 -0.23 -0.04 1.22 0.92 1puiA1 GLY 26 H 0.03 0.07 0.14 -0.55 8.43 8.12 1puiA1 GLY 26 HA2 0.05 -0.06 0.40 -0.51 4.01 3.89 1puiA1 GLY 26 HA3 0.05 0.14 0.73 -0.51 4.01 4.42 1puiA1 ILE 27 H 0.12 0.75 0.44 -0.55 8.25 9.01 1puiA1 ILE 27 HA 0.09 0.35 0.99 -0.75 4.18 4.86 1puiA1 ILE 27 HB 0.35 -0.10 0.13 -0.04 1.89 2.22 1puiA1 ILE 27 HG12 0.08 0.15 -0.08 -0.04 1.49 1.60 1puiA1 ILE 27 HG13 0.11 -0.23 -0.52 -0.04 1.21 0.53 1puiA1 ILE 27 HG23 0.15 0.03 -0.06 -0.04 0.93 1.00 1puiA1 ILE 27 HD13 0.16 0.02 -0.02 -0.04 0.88 0.99 1puiA1 GLU 28 H 0.08 0.71 0.29 -0.55 8.60 9.13 1puiA1 GLU 28 HA 0.38 0.23 0.84 -0.75 4.29 4.98 1puiA1 GLU 28 HB2 0.21 0.00 -0.08 -0.04 2.09 2.18 1puiA1 GLU 28 HB3 0.16 0.02 -0.29 -0.04 1.99 1.84 1puiA1 GLU 28 HG2 0.08 0.01 -0.42 -0.04 2.34 1.97 1puiA1 GLU 28 HG3 0.17 -0.05 -0.38 -0.04 2.34 2.04 1puiA1 VAL 29 H 0.26 0.59 0.37 -0.55 8.24 8.91 1puiA1 VAL 29 HA -0.10 0.19 0.95 -0.75 4.13 4.42 1puiA1 VAL 29 HB 0.17 -0.04 0.10 -0.04 2.12 2.31 1puiA1 VAL 29 HG13 0.02 -0.01 -0.23 -0.04 0.97 0.71 1puiA1 VAL 29 HG23 -0.30 0.00 -0.21 -0.04 0.95 0.40 1puiA1 ALA 30 H -0.02 0.57 0.36 -0.55 8.40 8.76 1puiA1 ALA 30 HA 0.28 0.20 1.11 -0.75 4.34 5.18 1puiA1 ALA 30 HB3 0.20 0.00 0.06 -0.04 1.41 1.63 1puiA1 PHE 31 H 0.33 0.66 0.51 -0.55 8.34 9.30 1puiA1 PHE 31 HA 0.05 0.25 1.08 -0.75 4.62 5.25 1puiA1 PHE 31 HB2 0.04 -0.01 0.18 -0.04 3.15 3.32 1puiA1 PHE 31 HB3 0.00 -0.08 0.05 -0.04 3.06 2.99 1puiA1 PHE 31 HD2 0.03 -0.01 -0.16 -0.04 7.28 7.10 1puiA1 PHE 31 HE2 0.04 0.01 -0.14 -0.04 7.38 7.25 1puiA1 PHE 31 HZ 0.07 0.02 -0.12 -0.04 7.32 7.25 1puiA1 ALA 32 H 0.09 0.74 0.49 -0.55 8.40 9.17 1puiA1 ALA 32 HA 0.09 0.24 0.85 -0.75 4.34 4.76 1puiA1 ALA 32 HB3 0.22 0.01 -0.06 -0.04 1.41 1.54 1puiA1 GLY 33 H -0.18 0.32 0.19 -0.55 8.43 8.21 1puiA1 GLY 33 HA2 -0.08 0.02 0.39 -0.51 4.01 3.82 1puiA1 GLY 33 HA3 -0.10 0.17 0.68 -0.51 4.01 4.26 1puiA1 ARG 34 H -0.21 0.18 0.17 -0.55 8.46 8.05 1puiA1 ARG 34 HA -0.48 -0.05 0.42 -0.75 4.34 3.48 1puiA1 ARG 34 HB2 -0.01 0.04 0.04 -0.04 1.90 1.93 1puiA1 ARG 34 HB3 -0.01 0.03 0.10 -0.04 1.80 1.88 1puiA1 ARG 34 HG2 0.17 0.07 -0.08 -0.04 1.67 1.79 1puiA1 ARG 34 HG3 0.19 -0.05 0.02 -0.04 1.67 1.79 1puiA1 ARG 34 HD2 0.17 -0.06 0.03 -0.04 3.22 3.32 1puiA1 ARG 34 HD3 0.14 0.02 0.06 -0.04 3.22 3.40 1puiA1 SER 35 H -0.07 0.06 0.17 -0.55 8.46 8.06 1puiA1 SER 35 HA -0.06 0.02 0.52 -0.75 4.49 4.22 1puiA1 SER 35 HB2 -0.02 0.05 0.06 -0.04 3.95 4.00 1puiA1 SER 35 HB3 -0.03 0.08 0.14 -0.04 3.93 4.08 1puiA1 ASN 36 H -0.02 0.08 0.22 -0.55 8.53 8.27 1puiA1 ASN 36 HA 0.01 -0.02 0.36 -0.75 4.76 4.35 1puiA1 ASN 36 HB2 0.05 0.24 0.30 -0.04 2.88 3.43 1puiA1 ASN 36 HB3 0.04 -0.01 0.19 -0.04 2.79 2.97 1puiA1 ASN 36 HD21 0.01 0.02 -0.13 -0.04 7.03 6.89 1puiA1 ASN 36 HD22 0.02 0.18 -0.18 -0.04 7.74 7.72 1puiA1 ALA 37 H -0.02 0.11 -0.05 -0.55 8.40 7.90 1puiA1 ALA 37 HA 0.00 0.17 0.65 -0.75 4.34 4.41 1puiA1 ALA 37 HB3 -0.03 0.01 -0.09 -0.04 1.41 1.25 1puiA1 GLY 38 H 0.00 -0.02 -0.08 -0.55 8.43 7.78 1puiA1 GLY 38 HA2 0.03 0.00 0.22 -0.51 4.01 3.75 1puiA1 GLY 38 HA3 0.05 0.17 0.54 -0.51 4.01 4.26 1puiA1 LYS 39 H -0.01 0.01 -0.07 -0.55 8.42 7.79 1puiA1 LYS 39 HA -0.00 0.18 0.28 -0.75 4.32 4.02 1puiA1 LYS 39 HB2 -0.02 0.04 -0.04 -0.04 1.87 1.82 1puiA1 LYS 39 HB3 -0.02 -0.10 0.08 -0.04 1.79 1.71 1puiA1 LYS 39 HG2 0.00 0.05 -0.18 -0.04 1.46 1.29 1puiA1 LYS 39 HG3 0.05 0.01 -0.10 -0.04 1.46 1.37 1puiA1 LYS 39 HD2 0.10 0.21 -0.30 -0.04 1.69 1.65 1puiA1 LYS 39 HD3 0.06 -0.04 -0.35 -0.04 1.68 1.31 1puiA1 LYS 39 HE2 -0.04 0.06 -0.01 -0.04 2.99 2.96 1puiA1 LYS 39 HE3 -0.06 -0.13 -0.09 -0.04 2.99 2.67 1puiA1 SER 40 H -0.02 0.03 -0.04 -0.55 8.46 7.88 1puiA1 SER 40 HA -0.07 0.19 0.36 -0.75 4.49 4.22 1puiA1 SER 40 HB2 -0.01 0.07 0.06 -0.04 3.95 4.02 1puiA1 SER 40 HB3 -0.01 -0.13 0.07 -0.04 3.93 3.81 1puiA1 SER 41 H -0.00 -0.07 -0.32 -0.55 8.46 7.53 1puiA1 SER 41 HA 0.00 0.14 0.31 -0.75 4.49 4.19 1puiA1 SER 41 HB2 0.06 -0.04 0.01 -0.04 3.95 3.94 1puiA1 SER 41 HB3 0.06 0.02 -0.02 -0.04 3.93 3.95 1puiA1 ALA 42 H 0.00 0.46 -0.36 -0.55 8.40 7.95 1puiA1 ALA 42 HA 0.20 -0.01 0.46 -0.75 4.34 4.24 1puiA1 ALA 42 HB3 -0.20 0.01 0.04 -0.04 1.41 1.22 1puiA1 LEU 43 H -0.15 0.54 -0.05 -0.55 8.37 8.16 1puiA1 LEU 43 HA -0.34 0.04 0.37 -0.75 4.35 3.66 1puiA1 LEU 43 HB2 -0.28 0.07 0.12 -0.04 1.64 1.51 1puiA1 LEU 43 HB3 -0.53 0.00 -0.04 -0.04 1.64 1.03 1puiA1 LEU 43 HG -0.54 -0.00 0.01 -0.04 1.64 1.07 1puiA1 LEU 43 HD13 -0.20 -0.02 -0.12 -0.04 0.93 0.54 1puiA1 LEU 43 HD23 -1.18 0.01 -0.08 -0.04 0.89 -0.40 1puiA1 ASN 44 H -0.10 0.35 -0.41 -0.55 8.53 7.83 1puiA1 ASN 44 HA -0.13 0.12 0.39 -0.75 4.76 4.39 1puiA1 ASN 44 HB2 -0.03 0.06 0.05 -0.04 2.88 2.92 1puiA1 ASN 44 HB3 -0.04 -0.00 0.07 -0.04 2.79 2.77 1puiA1 ASN 44 HD21 -0.03 -0.12 -0.24 -0.04 7.03 6.60 1puiA1 ASN 44 HD22 -0.02 -0.10 -0.11 -0.04 7.74 7.47 1puiA1 THR 45 H -0.00 0.40 -0.47 -0.55 8.28 7.66 1puiA1 THR 45 HA 0.01 0.09 0.56 -0.75 4.39 4.29 1puiA1 THR 45 HB 0.07 -0.09 0.10 -0.04 4.32 4.36 1puiA1 THR 45 HG23 0.12 0.02 0.06 -0.04 1.22 1.38 1puiA1 LEU 46 H -0.07 0.36 -0.35 -0.55 8.37 7.76 1puiA1 LEU 46 HA 0.01 0.11 0.78 -0.75 4.35 4.49 1puiA1 LEU 46 HB2 -0.12 0.11 0.08 -0.04 1.64 1.67 1puiA1 LEU 46 HB3 0.01 -0.04 0.00 -0.04 1.64 1.58 1puiA1 LEU 46 HG -0.00 0.08 -0.08 -0.04 1.64 1.59 1puiA1 LEU 46 HD13 0.08 -0.02 -0.10 -0.04 0.93 0.85 1puiA1 LEU 46 HD23 0.09 0.00 -0.18 -0.04 0.89 0.76 1puiA1 THR 47 H -0.12 0.37 0.07 -0.55 8.28 8.05 1puiA1 THR 47 HA -0.06 0.19 0.80 -0.75 4.39 4.57 1puiA1 THR 47 HB -0.09 -0.22 0.10 -0.04 4.32 4.07 1puiA1 THR 47 HG23 -0.11 0.01 -0.23 -0.04 1.22 0.85 1puiA1 ASN 48 H -0.04 0.07 0.15 -0.55 8.53 8.16 1puiA1 ASN 48 HA -0.04 0.25 0.84 -0.75 4.76 5.05 1puiA1 ASN 48 HB2 -0.02 -0.02 0.09 -0.04 2.88 2.89 1puiA1 ASN 48 HB3 -0.03 0.06 -0.05 -0.04 2.79 2.74 1puiA1 ASN 48 HD21 -0.02 0.01 -0.03 -0.04 7.03 6.95 1puiA1 ASN 48 HD22 -0.02 -0.00 -0.03 -0.04 7.74 7.64 1puiA1 GLN 49 H -0.03 -0.02 -0.01 -0.55 8.47 7.85 1puiA1 GLN 49 HA 0.02 0.11 0.18 -0.75 4.36 3.92 1puiA1 GLN 49 HB2 0.12 0.00 -0.00 -0.04 2.15 2.23 1puiA1 GLN 49 HB3 0.14 0.05 0.01 -0.04 2.02 2.17 1puiA1 GLN 49 HG2 0.02 0.03 -0.01 -0.04 2.40 2.40 1puiA1 GLN 49 HG3 0.01 -0.16 0.06 -0.04 2.39 2.26 1puiA1 GLN 49 HE21 0.06 0.33 0.03 -0.04 6.97 7.35 1puiA1 GLN 49 HE22 -0.00 -0.10 -0.03 -0.04 7.69 7.52 1puiA1 GLN 63 HA -0.22 -0.06 0.17 -0.75 4.36 3.49 1puiA1 GLN 63 HB2 -0.14 -0.21 0.21 -0.04 2.15 1.97 1puiA1 GLN 63 HB3 -0.19 -0.03 0.11 -0.04 2.02 1.87 1puiA1 GLN 63 HG2 -0.29 0.00 0.06 -0.04 2.40 2.13 1puiA1 GLN 63 HG3 -0.19 0.07 0.02 -0.04 2.39 2.24 1puiA1 GLN 63 HE21 -0.08 -0.07 0.05 -0.04 6.97 6.83 1puiA1 GLN 63 HE22 -0.10 -0.09 0.12 -0.04 7.69 7.58 1puiA1 LEU 64 H -0.12 -0.02 0.11 -0.55 8.37 7.81 1puiA1 LEU 64 HA -0.10 0.23 0.55 -0.75 4.35 4.27 1puiA1 LEU 64 HB2 -0.08 -0.06 -0.03 -0.04 1.64 1.43 1puiA1 LEU 64 HB3 -0.08 0.01 -0.10 -0.04 1.64 1.42 1puiA1 LEU 64 HG -0.08 -0.07 0.03 -0.04 1.64 1.47 1puiA1 LEU 64 HD13 -0.06 -0.01 -0.07 -0.04 0.93 0.76 1puiA1 LEU 64 HD23 -0.08 0.02 -0.19 -0.04 0.89 0.59 1puiA1 ILE 65 H -0.08 0.65 0.26 -0.55 8.25 8.53 1puiA1 ILE 65 HA -0.09 0.28 0.88 -0.75 4.18 4.50 1puiA1 ILE 65 HB -0.08 -0.07 0.10 -0.04 1.89 1.80 1puiA1 ILE 65 HG12 -0.13 0.02 -0.05 -0.04 1.49 1.29 1puiA1 ILE 65 HG13 -0.09 0.07 -0.12 -0.04 1.21 1.04 1puiA1 ILE 65 HG23 -0.14 0.01 -0.25 -0.04 0.93 0.51 1puiA1 ILE 65 HD13 -0.10 -0.03 -0.20 -0.04 0.88 0.51 1puiA1 ASN 66 H -0.06 0.40 0.13 -0.55 8.53 8.44 1puiA1 ASN 66 HA -0.20 0.28 0.98 -0.75 4.76 5.07 1puiA1 ASN 66 HB2 -0.03 -0.09 0.09 -0.04 2.88 2.81 1puiA1 ASN 66 HB3 -0.39 0.07 0.05 -0.04 2.79 2.48 1puiA1 ASN 66 HD21 -0.02 -0.04 30.22 -0.04 7.03 37.14 1puiA1 ASN 66 HD22 0.02 -0.03 0.37 -0.04 7.74 8.06 1puiA1 LEU 67 H -0.39 0.71 0.38 -0.55 8.37 8.51 1puiA1 LEU 67 HA -0.10 0.34 1.10 -0.75 4.35 4.93 1puiA1 LEU 67 HB2 -0.10 -0.09 -0.01 -0.04 1.64 1.39 1puiA1 LEU 67 HB3 -0.01 0.05 -0.03 -0.04 1.64 1.61 1puiA1 LEU 67 HG -0.03 0.03 -0.30 -0.04 1.64 1.30 1puiA1 LEU 67 HD13 -0.07 -0.02 -0.30 -0.04 0.93 0.50 1puiA1 LEU 67 HD23 0.04 0.00 -0.15 -0.04 0.89 0.74 1puiA1 PHE 68 H 0.21 0.54 0.33 -0.55 8.34 8.86 1puiA1 PHE 68 HA 0.04 0.32 1.05 -0.75 4.62 5.27 1puiA1 PHE 68 HB2 0.01 -0.08 0.11 -0.04 3.15 3.15 1puiA1 PHE 68 HB3 0.00 0.06 0.05 -0.04 3.06 3.13 1puiA1 PHE 68 HD2 -0.02 0.05 -0.07 -0.04 7.28 7.20 1puiA1 PHE 68 HE2 -0.05 0.01 -0.15 -0.04 7.38 7.15 1puiA1 PHE 68 HZ -0.05 -0.06 -0.10 -0.04 7.32 7.07 1puiA1 GLU 69 H 0.13 0.59 0.23 -0.55 8.60 9.00 1puiA1 GLU 69 HA 0.09 0.09 1.02 -0.75 4.29 4.74 1puiA1 GLU 69 HB2 0.12 -0.07 0.09 -0.04 2.09 2.19 1puiA1 GLU 69 HB3 0.12 0.05 0.17 -0.04 1.99 2.29 1puiA1 GLU 69 HG2 0.05 0.32 0.10 -0.04 2.34 2.77 1puiA1 GLU 69 HG3 0.07 -0.10 -0.14 -0.04 2.34 2.13 1puiA1 VAL 70 H -0.00 0.40 0.34 -0.55 8.24 8.43 1puiA1 VAL 70 HA -0.01 0.11 0.69 -0.75 4.13 4.17 1puiA1 VAL 70 HB -0.07 -0.03 0.10 -0.04 2.12 2.08 1puiA1 VAL 70 HG13 0.05 0.00 -0.08 -0.04 0.97 0.89 1puiA1 VAL 70 HG23 -0.29 0.02 -0.17 -0.04 0.95 0.46 1puiA1 ALA 71 H -0.04 0.41 0.03 -0.55 8.40 8.25 1puiA1 ALA 71 HA -0.04 0.11 0.45 -0.75 4.34 4.10 1puiA1 ALA 71 HB3 -0.11 0.01 -0.02 -0.04 1.41 1.24 1puiA1 ASP 72 H -0.01 0.13 0.12 -0.55 8.40 8.09 1puiA1 ASP 72 HA 0.03 0.08 0.37 -0.75 4.63 4.36 1puiA1 ASP 72 HB2 0.01 -0.05 0.17 -0.04 2.71 2.79 1puiA1 ASP 72 HB3 0.02 0.05 0.01 -0.04 2.70 2.74 1puiA1 GLY 73 H 0.01 0.09 -0.10 -0.55 8.43 7.87 1puiA1 GLY 73 HA2 0.04 0.29 0.91 -0.51 4.01 4.73 1puiA1 GLY 73 HA3 0.03 -0.04 0.37 -0.51 4.01 3.86 1puiA1 LYS 74 H -0.01 0.36 -0.42 -0.55 8.42 7.79 1puiA1 LYS 74 HA 0.10 0.50 1.04 -0.75 4.32 5.21 1puiA1 LYS 74 HB2 -0.31 -0.14 -0.01 -0.04 1.87 1.37 1puiA1 LYS 74 HB3 -0.97 0.07 -0.03 -0.04 1.79 0.81 1puiA1 LYS 74 HG2 0.04 0.20 -0.13 -0.04 1.46 1.53 1puiA1 LYS 74 HG3 -0.06 -0.28 -0.36 -0.04 1.46 0.72 1puiA1 LYS 74 HD2 -0.21 -0.08 -0.08 -0.04 1.69 1.27 1puiA1 LYS 74 HD3 -0.24 0.07 -0.03 -0.04 1.68 1.44 1puiA1 LYS 74 HE2 0.09 0.10 0.01 -0.04 2.99 3.15 1puiA1 LYS 74 HE3 0.01 -0.17 -0.04 -0.04 2.99 2.75 1puiA1 ARG 75 H 0.26 0.68 0.41 -0.55 8.46 9.26 1puiA1 ARG 75 HA 0.14 0.16 1.27 -0.75 4.34 5.16 1puiA1 ARG 75 HB2 0.17 -0.02 -0.08 -0.04 1.90 1.93 1puiA1 ARG 75 HB3 0.14 0.01 -0.07 -0.04 1.80 1.84 1puiA1 ARG 75 HG2 0.08 0.02 -0.23 -0.04 1.67 1.50 1puiA1 ARG 75 HG3 0.09 -0.04 -0.40 -0.04 1.67 1.29 1puiA1 ARG 75 HD2 0.07 -0.05 -0.16 -0.04 3.22 3.03 1puiA1 ARG 75 HD3 0.06 0.01 -0.14 -0.04 3.22 3.10 1puiA1 LEU 76 H 0.26 0.66 0.43 -0.55 8.37 9.18 1puiA1 LEU 76 HA 0.42 0.24 0.97 -0.75 4.35 5.22 1puiA1 LEU 76 HB2 0.29 -0.05 0.17 -0.04 1.64 2.01 1puiA1 LEU 76 HB3 0.15 -0.02 0.03 -0.04 1.64 1.76 1puiA1 LEU 76 HG 0.24 0.01 -0.06 -0.04 1.64 1.79 1puiA1 LEU 76 HD13 -0.03 -0.01 -0.07 -0.04 0.93 0.78 1puiA1 LEU 76 HD23 0.58 0.02 -0.09 -0.04 0.89 1.36 1puiA1 VAL 77 H 0.36 0.73 0.42 -0.55 8.24 9.20 1puiA1 VAL 77 HA 0.13 0.29 1.14 -0.75 4.13 4.93 1puiA1 VAL 77 HB 0.18 -0.07 0.02 -0.04 2.12 2.21 1puiA1 VAL 77 HG13 -0.13 -0.01 -0.28 -0.04 0.97 0.52 1puiA1 VAL 77 HG23 0.17 0.01 -0.32 -0.04 0.95 0.77 1puiA1 ASP 78 H 0.09 0.93 0.29 -0.55 8.40 9.17 1puiA1 ASP 78 HA 0.14 0.08 0.87 -0.75 4.63 4.97 1puiA1 ASP 78 HB2 0.24 -0.01 0.00 -0.04 2.71 2.90 1puiA1 ASP 78 HB3 0.11 -0.04 0.25 -0.04 2.70 2.99 1puiA1 LEU 79 H 0.07 0.57 0.32 -0.55 8.37 8.79 1puiA1 LEU 79 HA -0.08 0.12 0.60 -0.75 4.35 4.24 1puiA1 LEU 79 HB2 0.06 -0.02 0.16 -0.04 1.64 1.81 1puiA1 LEU 79 HB3 0.00 0.04 0.03 -0.04 1.64 1.67 1puiA1 LEU 79 HG -0.05 -0.03 -0.04 -0.04 1.64 1.49 1puiA1 LEU 79 HD13 0.08 -0.01 -0.09 -0.04 0.93 0.87 1puiA1 LEU 79 HD23 -0.60 0.01 -0.10 -0.04 0.89 0.16 1puiA1 PRO 80 HA -0.07 -0.11 0.47 -0.51 4.44 4.22 1puiA1 PRO 80 HB2 -0.18 0.06 -0.01 -0.04 2.28 2.11 1puiA1 PRO 80 HB3 -0.15 0.09 -0.03 -0.04 2.02 1.89 1puiA1 PRO 80 HG2 -0.05 -0.08 0.04 -0.04 2.03 1.90 1puiA1 PRO 80 HG3 -0.13 0.23 -0.04 -0.04 2.03 2.05 1puiA1 PRO 80 HD2 -0.07 -0.02 0.18 -0.04 3.68 3.72 1puiA1 PRO 80 HD3 -0.09 0.26 0.08 -0.04 3.65 3.86 1puiA1 GLY 81 H -0.08 0.01 0.20 -0.55 8.43 8.01 1puiA1 GLY 81 HA2 -0.23 0.23 0.52 -0.51 4.01 4.02 1puiA1 GLY 81 HA3 -0.14 -0.16 0.36 -0.51 4.01 3.56 1puiA1 TYR 82 H -0.73 0.17 0.07 -0.55 8.29 7.25 1puiA1 TYR 82 HA 0.10 0.30 0.79 -0.75 4.56 4.99 1puiA1 TYR 82 HB2 0.11 -0.06 0.18 -0.04 3.06 3.25 1puiA1 TYR 82 HB3 0.12 0.15 0.01 -0.04 2.98 3.22 1puiA1 TYR 82 HD2 0.07 0.08 -0.10 -0.04 7.15 7.16 1puiA1 TYR 82 HE2 0.05 -0.04 -0.13 -0.04 6.85 6.69 1puiA1 GLY 83 H -0.03 0.12 -0.39 -0.55 8.43 7.58 1puiA1 GLY 83 HA2 0.10 0.16 0.44 -0.51 4.01 4.20 1puiA1 GLY 83 HA3 0.02 -0.14 0.27 -0.51 4.01 3.65 1puiA1 GLU 90 HA -0.06 0.03 0.20 -0.75 4.29 3.70 1puiA1 GLU 90 HB2 -0.05 -0.01 -0.00 -0.04 2.09 1.98 1puiA1 GLU 90 HB3 -0.05 0.04 0.08 -0.04 1.99 2.02 1puiA1 GLU 90 HG2 -0.03 0.03 0.06 -0.04 2.34 2.36 1puiA1 GLU 90 HG3 -0.03 -0.04 0.07 -0.04 2.34 2.30 1puiA1 MET 91 H -0.14 -0.02 0.30 -0.55 8.47 8.06 1puiA1 MET 91 HA -0.33 0.23 0.91 -0.75 4.52 4.57 1puiA1 MET 91 HB2 -0.19 -0.03 0.17 -0.04 2.15 2.06 1puiA1 MET 91 HB3 -0.40 0.03 0.11 -0.04 2.03 1.73 1puiA1 MET 91 HG2 -0.14 0.11 -0.06 -0.04 2.63 2.50 1puiA1 MET 91 HG3 -0.10 -0.05 -0.29 -0.04 2.56 2.08 1puiA1 MET 91 HE3 -0.02 -0.00 -0.03 -0.04 2.10 2.00 1puiA1 LYS 92 H -0.16 0.06 0.34 -0.55 8.42 8.11 1puiA1 LYS 92 HA -0.19 0.19 0.47 -0.75 4.32 4.03 1puiA1 LYS 92 HB2 0.01 0.02 -0.05 -0.04 1.87 1.80 1puiA1 LYS 92 HB3 0.11 0.02 -0.16 -0.04 1.79 1.72 1puiA1 LYS 92 HG2 0.04 -0.03 3.10 -0.04 1.46 4.52 1puiA1 LYS 92 HG3 0.11 0.02 0.72 -0.04 1.46 2.28 1puiA1 LYS 92 HD2 0.35 0.01 -0.03 -0.04 1.69 1.97 1puiA1 LYS 92 HD3 0.61 0.02 -0.06 -0.04 1.68 2.21 1puiA1 LYS 92 HE2 0.43 0.10 -0.04 -0.04 2.99 3.44 1puiA1 LYS 92 HE3 0.38 -0.01 0.09 -0.04 2.99 3.41 1puiA1 ARG 93 H -0.10 0.12 -0.09 -0.55 8.46 7.83 1puiA1 ARG 93 HA 0.03 0.07 0.31 -0.75 4.34 3.99 1puiA1 ARG 93 HB2 -0.07 -0.01 -0.03 -0.04 1.90 1.74 1puiA1 ARG 93 HB3 -0.02 0.07 -0.10 -0.04 1.80 1.72 1puiA1 ARG 93 HG2 -0.02 -0.04 0.06 -0.04 1.67 1.63 1puiA1 ARG 93 HG3 -0.02 0.07 0.02 -0.04 1.67 1.70 1puiA1 ARG 93 HD2 0.02 0.04 -0.01 -0.04 3.22 3.23 1puiA1 ARG 93 HD3 0.04 -0.04 0.02 -0.04 3.22 3.20 1puiA1 LYS 94 H -0.21 0.13 -0.52 -0.55 8.42 7.26 1puiA1 LYS 94 HA -0.03 0.08 0.36 -0.75 4.32 3.98 1puiA1 LYS 94 HB2 -0.19 0.01 0.02 -0.04 1.87 1.67 1puiA1 LYS 94 HB3 -0.51 0.10 0.06 -0.04 1.79 1.40 1puiA1 LYS 94 HG2 0.07 -0.01 -0.19 -0.04 1.46 1.28 1puiA1 LYS 94 HG3 -0.02 -0.01 -0.01 -0.04 1.46 1.38 1puiA1 LYS 94 HD2 -0.14 0.01 0.01 -0.04 1.69 1.53 1puiA1 LYS 94 HD3 -0.04 0.04 -0.03 -0.04 1.68 1.61 1puiA1 LYS 94 HE2 0.14 0.02 -0.01 -0.04 2.99 3.11 1puiA1 LYS 94 HE3 0.14 -0.00 -0.03 -0.04 2.99 3.05 1puiA1 TRP 95 H -0.20 0.19 -0.10 -0.55 7.97 7.31 1puiA1 TRP 95 HA 0.04 0.08 0.46 -0.75 4.62 4.45 1puiA1 TRP 95 HB2 0.07 -0.01 0.12 -0.04 3.23 3.37 1puiA1 TRP 95 HB3 0.07 0.07 0.04 -0.04 3.23 3.37 1puiA1 TRP 95 HD1 0.02 -0.03 -0.05 -0.04 7.22 7.12 1puiA1 TRP 95 HE1 0.01 -0.01 0.03 -0.04 10.20 10.19 1puiA1 TRP 95 HE3 0.06 -0.06 0.01 -0.04 7.59 7.56 1puiA1 TRP 95 HZ2 0.01 -0.02 0.03 -0.04 7.44 7.42 1puiA1 TRP 95 HZ3 0.03 -0.05 -0.00 -0.04 7.13 7.07 1puiA1 TRP 95 HH2 0.02 -0.04 0.01 -0.04 7.19 7.14 1puiA1 GLN 96 H 0.22 0.68 -0.12 -0.55 8.47 8.71 1puiA1 GLN 96 HA 0.28 0.03 0.41 -0.75 4.36 4.33 1puiA1 GLN 96 HB2 0.19 0.09 0.03 -0.04 2.15 2.42 1puiA1 GLN 96 HB3 0.28 -0.04 0.01 -0.04 2.02 2.23 1puiA1 GLN 96 HG2 0.15 -0.05 0.01 -0.04 2.40 2.47 1puiA1 GLN 96 HG3 0.19 0.17 0.01 -0.04 2.39 2.73 1puiA1 GLN 96 HE21 0.02 -0.02 -0.06 -0.04 6.97 6.87 1puiA1 GLN 96 HE22 0.03 0.02 -0.04 -0.04 7.69 7.65 1puiA1 ARG 97 H 0.14 0.41 -0.37 -0.55 8.46 8.08 1puiA1 ARG 97 HA 0.00 0.01 0.43 -0.75 4.34 4.03 1puiA1 ARG 97 HB2 0.06 0.18 0.17 -0.04 1.90 2.27 1puiA1 ARG 97 HB3 0.04 0.14 0.12 -0.04 1.80 2.06 1puiA1 ARG 97 HG2 -0.04 -0.04 -0.04 -0.04 1.67 1.50 1puiA1 ARG 97 HG3 -0.00 -0.02 0.03 -0.04 1.67 1.64 1puiA1 ARG 97 HD2 0.00 -0.00 -0.03 -0.04 3.22 3.15 1puiA1 ARG 97 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.13 1puiA1 ALA 98 H 0.12 0.41 -0.14 -0.55 8.40 8.24 1puiA1 ALA 98 HA 0.02 -0.00 0.43 -0.75 4.34 4.04 1puiA1 ALA 98 HB3 0.11 0.04 0.12 -0.04 1.41 1.65 1puiA1 LEU 99 H 0.11 0.39 -0.30 -0.55 8.37 8.03 1puiA1 LEU 99 HA 0.09 0.02 0.40 -0.75 4.35 4.12 1puiA1 LEU 99 HB2 0.29 0.17 0.14 -0.04 1.64 2.19 1puiA1 LEU 99 HB3 0.24 -0.06 0.00 -0.04 1.64 1.78 1puiA1 LEU 99 HG 0.18 0.21 0.08 -0.04 1.64 2.07 1puiA1 LEU 99 HD13 0.28 -0.04 -0.04 -0.04 0.93 1.09 1puiA1 LEU 99 HD23 0.13 0.01 -0.03 -0.04 0.89 0.96 1puiA1 GLY 100 H -0.36 0.39 -0.18 -0.55 8.43 7.73 1puiA1 GLY 100 HA2 -0.84 0.03 0.35 -0.51 4.01 3.04 1puiA1 GLY 100 HA3 -1.56 0.05 0.28 -0.51 4.01 2.27 1puiA1 GLU 101 H -0.22 0.47 -0.20 -0.55 8.60 8.11 1puiA1 GLU 101 HA -0.17 0.04 0.41 -0.75 4.29 3.82 1puiA1 GLU 101 HB2 -0.09 0.01 0.09 -0.04 2.09 2.06 1puiA1 GLU 101 HB3 -0.03 0.10 0.14 -0.04 1.99 2.16 1puiA1 GLU 101 HG2 -0.02 -0.01 -0.21 -0.04 2.34 2.06 1puiA1 GLU 101 HG3 -0.06 -0.00 0.02 -0.04 2.34 2.26 1puiA1 TYR 102 H 0.06 0.45 -0.25 -0.55 8.29 8.00 1puiA1 TYR 102 HA -0.05 -0.02 0.46 -0.75 4.56 4.20 1puiA1 TYR 102 HB2 -0.02 -0.06 0.09 -0.04 3.06 3.04 1puiA1 TYR 102 HB3 -0.03 0.17 0.19 -0.04 2.98 3.27 1puiA1 TYR 102 HD2 -0.00 0.00 -0.07 -0.04 7.15 7.04 1puiA1 TYR 102 HE2 0.01 -0.01 -0.11 -0.04 6.85 6.69 1puiA1 LEU 103 H 0.01 0.44 -0.08 -0.55 8.37 8.19 1puiA1 LEU 103 HA -0.24 0.01 0.31 -0.75 4.35 3.67 1puiA1 LEU 103 HB2 -0.10 0.07 0.03 -0.04 1.64 1.60 1puiA1 LEU 103 HB3 -0.03 0.04 -0.10 -0.04 1.64 1.50 1puiA1 LEU 103 HG 0.17 0.10 0.04 -0.04 1.64 1.91 1puiA1 LEU 103 HD13 0.24 -0.04 -0.10 -0.04 0.93 0.98 1puiA1 LEU 103 HD23 0.07 -0.02 -0.07 -0.04 0.89 0.83 1puiA1 GLU 104 H -0.19 0.29 -0.42 -0.55 8.60 7.73 1puiA1 GLU 104 HA -0.13 0.17 0.57 -0.75 4.29 4.14 1puiA1 GLU 104 HB2 -0.20 -0.01 0.04 -0.04 2.09 1.88 1puiA1 GLU 104 HB3 -0.17 -0.02 0.10 -0.04 1.99 1.87 1puiA1 GLU 104 HG2 -0.10 -0.01 -0.18 -0.04 2.34 2.01 1puiA1 GLU 104 HG3 -0.09 0.04 0.03 -0.04 2.34 2.28 1puiA1 LYS 105 H -0.15 0.45 -0.03 -0.55 8.42 8.13 1puiA1 LYS 105 HA -0.09 0.17 0.82 -0.75 4.32 4.46 1puiA1 LYS 105 HB2 -0.08 0.03 0.07 -0.04 1.87 1.86 1puiA1 LYS 105 HB3 -0.06 -0.10 0.04 -0.04 1.79 1.63 1puiA1 LYS 105 HG2 -0.07 -0.01 -0.06 -0.04 1.46 1.29 1puiA1 LYS 105 HG3 -0.09 0.06 0.02 -0.04 1.46 1.41 1puiA1 LYS 105 HD2 -0.04 -0.03 -0.03 -0.04 1.69 1.55 1puiA1 LYS 105 HD3 -0.04 -0.04 -0.02 -0.04 1.68 1.54 1puiA1 LYS 105 HE2 -0.04 0.00 -0.02 -0.04 2.99 2.89 1puiA1 LYS 105 HE3 -0.06 0.00 -0.02 -0.04 2.99 2.88 1puiA1 ARG 106 H -0.29 0.60 0.04 -0.55 8.46 8.25 1puiA1 ARG 106 HA -0.14 -0.06 0.49 -0.75 4.34 3.88 1puiA1 ARG 106 HB2 -0.73 0.05 0.14 -0.04 1.90 1.31 1puiA1 ARG 106 HB3 -0.55 0.06 0.12 -0.04 1.80 1.39 1puiA1 ARG 106 HG2 -0.23 -0.03 -0.11 -0.04 1.67 1.26 1puiA1 ARG 106 HG3 -0.13 -0.15 -0.18 -0.04 1.67 1.17 1puiA1 ARG 106 HD2 -0.03 -0.01 0.01 -0.04 3.22 3.15 1puiA1 ARG 106 HD3 0.05 -0.02 -0.03 -0.04 3.22 3.18 1puiA1 GLN 107 H -0.08 0.13 0.30 -0.55 8.47 8.28 1puiA1 GLN 107 HA -0.08 0.17 0.38 -0.75 4.36 4.07 1puiA1 GLN 107 HB2 -0.04 0.04 0.13 -0.04 2.15 2.24 1puiA1 GLN 107 HB3 -0.04 -0.02 0.09 -0.04 2.02 2.01 1puiA1 GLN 107 HG2 -0.05 0.00 0.08 -0.04 2.40 2.40 1puiA1 GLN 107 HG3 -0.06 0.17 0.23 -0.04 2.39 2.70 1puiA1 GLN 107 HE21 -0.02 -0.09 0.06 -0.04 6.97 6.88 1puiA1 GLN 107 HE22 -0.03 0.05 0.11 -0.04 7.69 7.78 1puiA1 SER 108 H -0.05 -0.01 -0.20 -0.55 8.46 7.65 1puiA1 SER 108 HA -0.02 0.23 0.45 -0.75 4.49 4.40 1puiA1 SER 108 HB2 0.04 -0.02 -0.46 -0.04 3.95 3.46 1puiA1 SER 108 HB3 0.01 -0.00 -0.50 -0.04 3.93 3.40 1puiA1 LEU 109 H -0.12 0.25 -0.61 -0.55 8.37 7.34 1puiA1 LEU 109 HA -0.08 0.02 0.44 -0.75 4.35 3.98 1puiA1 LEU 109 HB2 -0.29 -0.14 -0.00 -0.04 1.64 1.18 1puiA1 LEU 109 HB3 -0.22 0.29 0.11 -0.04 1.64 1.77 1puiA1 LEU 109 HG -0.21 -0.03 -0.22 -0.04 1.64 1.15 1puiA1 LEU 109 HD13 -0.01 0.02 -0.00 -0.04 0.93 0.90 1puiA1 LEU 109 HD23 -0.27 0.01 -0.07 -0.04 0.89 0.52 1puiA1 GLN 110 H -0.18 0.60 0.49 -0.55 8.47 8.83 1puiA1 GLN 110 HA -0.26 0.28 1.06 -0.75 4.36 4.69 1puiA1 GLN 110 HB2 -0.20 -0.04 0.09 -0.04 2.15 1.96 1puiA1 GLN 110 HB3 -0.21 -0.04 0.22 -0.04 2.02 1.95 1puiA1 GLN 110 HG2 -0.06 0.20 -0.09 -0.04 2.40 2.42 1puiA1 GLN 110 HG3 -0.01 -0.03 0.04 -0.04 2.39 2.35 1puiA1 GLN 110 HE21 -0.05 -0.03 -0.01 -0.04 6.97 6.83 1puiA1 GLN 110 HE22 -0.04 0.01 -0.12 -0.04 7.69 7.50 1puiA1 GLY 111 H -0.44 0.17 0.19 -0.55 8.43 7.81 1puiA1 GLY 111 HA2 -1.08 0.21 0.49 -0.51 4.01 3.12 1puiA1 GLY 111 HA3 -2.37 0.00 0.35 -0.51 4.01 1.49 1puiA1 LEU 112 H -0.54 0.58 0.29 -0.55 8.37 8.16 1puiA1 LEU 112 HA -0.16 0.19 1.07 -0.75 4.35 4.69 1puiA1 LEU 112 HB2 -0.10 0.06 -0.13 -0.04 1.64 1.43 1puiA1 LEU 112 HB3 -0.11 0.05 0.05 -0.04 1.64 1.59 1puiA1 LEU 112 HG -0.02 -0.08 -0.51 -0.04 1.64 1.00 1puiA1 LEU 112 HD13 0.06 0.00 -0.18 -0.04 0.93 0.77 1puiA1 LEU 112 HD23 0.03 -0.02 -0.18 -0.04 0.89 0.67 1puiA1 VAL 113 H -0.24 0.77 0.36 -0.55 8.24 8.58 1puiA1 VAL 113 HA -0.04 0.28 1.12 -0.75 4.13 4.73 1puiA1 VAL 113 HB -0.97 -0.06 0.26 -0.04 2.12 1.30 1puiA1 VAL 113 HG13 -0.15 -0.02 -0.14 -0.04 0.97 0.61 1puiA1 VAL 113 HG23 -0.41 0.02 -0.12 -0.04 0.95 0.39 1puiA1 VAL 114 H -0.02 0.59 0.26 -0.55 8.24 8.52 1puiA1 VAL 114 HA 0.04 0.20 0.98 -0.75 4.13 4.59 1puiA1 VAL 114 HB -0.01 -0.03 0.10 -0.04 2.12 2.14 1puiA1 VAL 114 HG13 0.08 -0.02 -0.17 -0.04 0.97 0.82 1puiA1 VAL 114 HG23 0.00 0.02 -0.21 -0.04 0.95 0.72 1puiA1 LEU 115 H 0.03 0.77 0.41 -0.55 8.37 9.02 1puiA1 LEU 115 HA -0.03 0.20 1.09 -0.75 4.35 4.86 1puiA1 LEU 115 HB2 -0.01 -0.08 0.05 -0.04 1.64 1.57 1puiA1 LEU 115 HB3 -0.03 0.06 -0.06 -0.04 1.64 1.56 1puiA1 LEU 115 HG -0.08 0.03 -0.17 -0.04 1.64 1.38 1puiA1 LEU 115 HD13 0.12 0.02 -0.08 -0.04 0.93 0.95 1puiA1 LEU 115 HD23 -0.14 -0.04 -0.23 -0.04 0.89 0.44 1puiA1 MET 116 H -0.01 0.79 0.43 -0.55 8.47 9.14 1puiA1 MET 116 HA -0.01 0.05 0.81 -0.75 4.52 4.62 1puiA1 MET 116 HB2 0.00 0.02 0.10 -0.04 2.15 2.23 1puiA1 MET 116 HB3 0.04 0.01 -0.07 -0.04 2.03 1.96 1puiA1 MET 116 HG2 0.01 0.11 -0.04 -0.04 2.63 2.67 1puiA1 MET 116 HG3 -0.00 0.04 -0.15 -0.04 2.56 2.41 1puiA1 MET 116 HE3 0.02 0.04 -0.12 -0.04 2.10 2.00 1puiA1 ASP 117 H -0.11 0.16 0.11 -0.55 8.40 8.01 1puiA1 ASP 117 HA -0.09 0.10 0.50 -0.75 4.63 4.38 1puiA1 ASP 117 HB2 -0.21 0.09 0.12 -0.04 2.71 2.67 1puiA1 ASP 117 HB3 -1.00 -0.02 0.06 -0.04 2.70 1.70 1puiA1 ILE 118 H -0.05 0.65 0.20 -0.55 8.25 8.49 1puiA1 ILE 118 HA -0.03 0.06 0.31 -0.75 4.18 3.76 1puiA1 ILE 118 HB 0.00 0.05 -0.06 -0.04 1.89 1.84 1puiA1 ILE 118 HG12 0.00 0.01 -0.03 -0.04 1.49 1.43 1puiA1 ILE 118 HG13 0.00 -0.00 0.05 -0.04 1.21 1.22 1puiA1 ILE 118 HG23 -0.01 -0.00 -0.20 -0.04 0.93 0.68 1puiA1 ILE 118 HD13 0.01 0.02 0.05 -0.04 0.88 0.91 1puiA1 ARG 119 H -0.15 -0.01 -0.44 -0.55 8.46 7.30 1puiA1 ARG 119 HA 0.02 0.14 0.53 -0.75 4.34 4.28 1puiA1 ARG 119 HB2 0.07 -0.04 -0.04 -0.04 1.90 1.85 1puiA1 ARG 119 HB3 0.15 0.04 0.03 -0.04 1.80 1.97 1puiA1 ARG 119 HG2 0.04 0.04 -0.06 -0.04 1.67 1.64 1puiA1 ARG 119 HG3 0.00 -0.07 -0.09 -0.04 1.67 1.47 1puiA1 ARG 119 HD2 0.08 0.02 -0.01 -0.04 3.22 3.27 1puiA1 ARG 119 HD3 0.04 0.04 -0.03 -0.04 3.22 3.22 1puiA1 HIS 120 H -0.35 0.26 -0.40 -0.55 8.41 7.37 1puiA1 HIS 120 HA 0.02 0.19 0.49 -0.75 4.63 4.58 1puiA1 HIS 120 HB2 0.03 -0.05 0.14 -0.04 3.26 3.34 1puiA1 HIS 120 HB3 0.02 0.11 0.04 -0.04 3.20 3.32 1puiA1 HIS 120 HD2 0.03 -0.05 0.07 -0.04 6.97 6.97 1puiA1 HIS 120 HE1 0.02 0.01 -0.04 -0.04 7.75 7.69 1puiA1 PRO 121 HA 0.01 -0.04 0.57 -0.51 4.44 4.48 1puiA1 PRO 121 HB2 0.02 -0.02 -0.04 -0.04 2.28 2.20 1puiA1 PRO 121 HB3 -0.01 0.06 -0.13 -0.04 2.02 1.90 1puiA1 PRO 121 HG2 0.03 0.03 -0.14 -0.04 2.03 1.91 1puiA1 PRO 121 HG3 0.01 0.07 -0.04 -0.04 2.03 2.04 1puiA1 PRO 121 HD2 0.04 0.11 -0.05 -0.04 3.68 3.74 1puiA1 PRO 121 HD3 0.00 0.21 -0.33 -0.04 3.65 3.49 1puiA1 LEU 122 H 0.04 0.08 0.08 -0.55 8.37 8.02 1puiA1 LEU 122 HA 0.05 -0.02 0.27 -0.75 4.35 3.91 1puiA1 LEU 122 HB2 0.05 0.22 -0.24 -0.04 1.64 1.64 1puiA1 LEU 122 HB3 0.07 0.02 0.13 -0.04 1.64 1.81 1puiA1 LEU 122 HG 0.05 -0.09 -0.19 -0.04 1.64 1.37 1puiA1 LEU 122 HD13 0.07 0.02 -0.09 -0.04 0.93 0.89 1puiA1 LEU 122 HD23 0.10 0.01 -0.08 -0.04 0.89 0.88 1puiA1 LYS 123 H 0.08 -0.01 -0.11 -0.55 8.42 7.83 1puiA1 LYS 123 HA 0.05 0.22 0.47 -0.75 4.32 4.31 1puiA1 LYS 123 HB2 0.11 -0.17 0.06 -0.04 1.87 1.83 1puiA1 LYS 123 HB3 0.07 -0.03 0.13 -0.04 1.79 1.91 1puiA1 LYS 123 HG2 0.12 0.07 0.01 -0.04 1.46 1.62 1puiA1 LYS 123 HG3 0.11 -0.01 0.04 -0.04 1.46 1.56 1puiA1 LYS 123 HD2 0.08 -0.00 -0.02 -0.04 1.69 1.71 1puiA1 LYS 123 HD3 0.06 -0.01 -0.03 -0.04 1.68 1.66 1puiA1 LYS 123 HE2 0.08 -0.01 -0.77 -0.04 2.99 2.24 1puiA1 LYS 123 HE3 0.15 0.37 -0.38 -0.04 2.99 3.09 1puiA1 ASP 124 H 0.02 0.19 0.15 -0.55 8.40 8.22 1puiA1 ASP 124 HA -0.02 0.15 0.32 -0.75 4.63 4.32 1puiA1 ASP 124 HB2 -0.01 0.06 0.16 -0.04 2.71 2.88 1puiA1 ASP 124 HB3 -0.02 -0.05 0.11 -0.04 2.70 2.70 1puiA1 LEU 125 H -0.01 0.07 -0.18 -0.55 8.37 7.71 1puiA1 LEU 125 HA -0.26 0.14 0.45 -0.75 4.35 3.93 1puiA1 LEU 125 HB2 0.04 -0.07 0.05 -0.04 1.64 1.61 1puiA1 LEU 125 HB3 -0.69 0.04 -0.03 -0.04 1.64 0.92 1puiA1 LEU 125 HG 0.00 -0.05 0.04 -0.04 1.64 1.59 1puiA1 LEU 125 HD13 0.15 0.01 0.08 -0.04 0.93 1.13 1puiA1 LEU 125 HD23 -0.13 0.02 -0.02 -0.04 0.89 0.72 1puiA1 ASP 126 H 0.03 0.07 -0.28 -0.55 8.40 7.67 1puiA1 ASP 126 HA 0.04 0.04 0.35 -0.75 4.63 4.32 1puiA1 ASP 126 HB2 0.05 0.16 0.06 -0.04 2.71 2.93 1puiA1 ASP 126 HB3 0.04 0.04 -0.05 -0.04 2.70 2.69 1puiA1 GLN 127 H -0.03 0.54 -0.25 -0.55 8.47 8.18 1puiA1 GLN 127 HA -0.04 0.03 0.36 -0.75 4.36 3.96 1puiA1 GLN 127 HB2 0.02 0.09 0.01 -0.04 2.15 2.23 1puiA1 GLN 127 HB3 0.27 0.02 -0.02 -0.04 2.02 2.24 1puiA1 GLN 127 HG2 0.14 -0.11 -0.10 -0.04 2.40 2.30 1puiA1 GLN 127 HG3 0.05 0.17 -0.31 -0.04 2.39 2.26 1puiA1 GLN 127 HE21 0.03 -0.05 -0.03 -0.04 6.97 6.88 1puiA1 GLN 127 HE22 0.05 0.49 0.01 -0.04 7.69 8.20 1puiA1 GLN 128 H -0.22 0.38 -0.28 -0.55 8.47 7.80 1puiA1 GLN 128 HA -0.47 0.04 0.39 -0.75 4.36 3.57 1puiA1 GLN 128 HB2 -0.42 0.05 0.11 -0.04 2.15 1.86 1puiA1 GLN 128 HB3 -0.56 0.09 0.15 -0.04 2.02 1.66 1puiA1 GLN 128 HG2 -0.90 -0.04 -0.03 -0.04 2.40 1.38 1puiA1 GLN 128 HG3 -2.44 0.02 -0.16 -0.04 2.39 -0.24 1puiA1 GLN 128 HE21 -0.24 0.02 -0.03 -0.04 6.97 6.68 1puiA1 GLN 128 HE22 -0.32 -0.04 -0.03 -0.04 7.69 7.26 1puiA1 MET 129 H -0.29 0.47 -0.16 -0.55 8.47 7.94 1puiA1 MET 129 HA 0.12 0.05 0.36 -0.75 4.52 4.29 1puiA1 MET 129 HB2 -0.06 0.08 0.08 -0.04 2.15 2.21 1puiA1 MET 129 HB3 0.06 -0.01 -0.09 -0.04 2.03 1.95 1puiA1 MET 129 HG2 -0.38 0.13 0.03 -0.04 2.63 2.37 1puiA1 MET 129 HG3 -0.01 -0.12 -0.07 -0.04 2.56 2.32 1puiA1 MET 129 HE3 0.22 0.01 -0.09 -0.04 2.10 2.20 1puiA1 ILE 130 H -0.20 0.39 -0.26 -0.55 8.25 7.62 1puiA1 ILE 130 HA -0.17 0.05 0.39 -0.75 4.18 3.69 1puiA1 ILE 130 HB -0.77 0.10 0.10 -0.04 1.89 1.28 1puiA1 ILE 130 HG12 -0.21 -0.03 -0.06 -0.04 1.49 1.15 1puiA1 ILE 130 HG13 -0.18 0.06 0.00 -0.04 1.21 1.05 1puiA1 ILE 130 HG23 -0.78 0.00 -0.16 -0.04 0.93 -0.05 1puiA1 ILE 130 HD13 -0.24 -0.03 -0.12 -0.04 0.88 0.46 1puiA1 GLU 131 H -0.20 0.59 -0.09 -0.55 8.60 8.35 1puiA1 GLU 131 HA 0.11 0.05 0.39 -0.75 4.29 4.09 1puiA1 GLU 131 HB2 0.21 0.00 0.09 -0.04 2.09 2.35 1puiA1 GLU 131 HB3 -0.16 0.04 0.15 -0.04 1.99 1.99 1puiA1 GLU 131 HG2 0.07 0.01 -0.25 -0.04 2.34 2.12 1puiA1 GLU 131 HG3 0.13 0.03 0.01 -0.04 2.34 2.47 1puiA1 TRP 132 H 0.00 0.61 -0.15 -0.55 7.97 7.87 1puiA1 TRP 132 HA -0.01 0.01 0.37 -0.75 4.62 4.24 1puiA1 TRP 132 HB2 -0.03 0.06 0.11 -0.04 3.23 3.33 1puiA1 TRP 132 HB3 -0.02 0.01 -0.09 -0.04 3.23 3.09 1puiA1 TRP 132 HD1 -0.00 0.02 -0.04 -0.04 7.22 7.15 1puiA1 TRP 132 HE1 0.00 -0.03 -0.04 -0.04 10.20 10.09 1puiA1 TRP 132 HE3 -0.02 0.02 -0.15 -0.04 7.59 7.39 1puiA1 TRP 132 HZ2 -0.00 -0.03 -0.06 -0.04 7.44 7.31 1puiA1 TRP 132 HZ3 -0.03 -0.03 -0.03 -0.04 7.13 7.00 1puiA1 TRP 132 HH2 -0.00 -0.04 -0.14 -0.04 7.19 6.97 1puiA1 ALA 133 H 0.12 0.47 -0.25 -0.55 8.40 8.19 1puiA1 ALA 133 HA 0.02 0.06 0.36 -0.75 4.34 4.03 1puiA1 ALA 133 HB3 -0.03 0.01 0.02 -0.04 1.41 1.37 1puiA1 VAL 134 H 0.01 0.61 -0.12 -0.55 8.24 8.19 1puiA1 VAL 134 HA 0.00 0.01 0.39 -0.75 4.13 3.78 1puiA1 VAL 134 HB 0.07 0.09 0.14 -0.04 2.12 2.37 1puiA1 VAL 134 HG13 0.07 0.04 -0.20 -0.04 0.97 0.84 1puiA1 VAL 134 HG23 -0.01 -0.04 -0.06 -0.04 0.95 0.81 1puiA1 ASP 135 H 0.09 0.57 -0.17 -0.55 8.40 8.34 1puiA1 ASP 135 HA 0.05 0.03 0.48 -0.75 4.63 4.43 1puiA1 ASP 135 HB2 0.14 0.08 0.09 -0.04 2.71 2.97 1puiA1 ASP 135 HB3 0.07 -0.08 0.08 -0.04 2.70 2.73 1puiA1 SER 136 H 0.02 0.36 -0.52 -0.55 8.46 7.77 1puiA1 SER 136 HA -0.03 0.11 0.84 -0.75 4.49 4.66 1puiA1 SER 136 HB2 -0.04 0.02 0.05 -0.04 3.95 3.94 1puiA1 SER 136 HB3 -0.08 0.09 0.16 -0.04 3.93 4.06 1puiA1 ASN 137 H -0.01 0.37 -0.44 -0.55 8.53 7.91 1puiA1 ASN 137 HA -0.02 -0.01 0.30 -0.75 4.76 4.28 1puiA1 ASN 137 HB2 -0.04 0.23 -0.06 -0.04 2.88 2.96 1puiA1 ASN 137 HB3 -0.03 -0.10 0.20 -0.04 2.79 2.81 1puiA1 ASN 137 HD21 -0.00 -0.06 0.01 -0.04 7.03 6.93 1puiA1 ASN 137 HD22 -0.01 0.03 0.06 -0.04 7.74 7.79 1puiA1 ILE 138 H -0.06 0.59 -0.16 -0.55 8.25 8.06 1puiA1 ILE 138 HA -0.18 0.19 0.80 -0.75 4.18 4.24 1puiA1 ILE 138 HB -0.11 -0.12 -0.01 -0.04 1.89 1.61 1puiA1 ILE 138 HG12 -0.18 0.09 -0.13 -0.04 1.49 1.23 1puiA1 ILE 138 HG13 -0.11 0.21 -0.35 -0.04 1.21 0.92 1puiA1 ILE 138 HG23 -0.29 0.03 -0.28 -0.04 0.93 0.35 1puiA1 ILE 138 HD13 -0.12 0.01 -0.01 -0.04 0.88 0.71 1puiA1 ALA 139 H -0.28 0.24 0.11 -0.55 8.40 7.92 1puiA1 ALA 139 HA -0.00 0.02 0.53 -0.75 4.34 4.14 1puiA1 ALA 139 HB3 0.03 0.02 0.15 -0.04 1.41 1.57 1puiA1 VAL 140 H 0.10 0.82 0.47 -0.55 8.24 9.09 1puiA1 VAL 140 HA 0.05 0.24 1.17 -0.75 4.13 4.83 1puiA1 VAL 140 HB -0.01 -0.06 0.09 -0.04 2.12 2.09 1puiA1 VAL 140 HG13 -0.04 -0.04 -0.16 -0.04 0.97 0.69 1puiA1 VAL 140 HG23 -0.07 0.05 -0.18 -0.04 0.95 0.71 1puiA1 LEU 141 H 0.16 0.67 0.40 -0.55 8.37 9.05 1puiA1 LEU 141 HA 0.05 0.25 1.04 -0.75 4.35 4.94 1puiA1 LEU 141 HB2 -0.04 0.03 -0.04 -0.04 1.64 1.55 1puiA1 LEU 141 HB3 0.10 -0.02 0.14 -0.04 1.64 1.83 1puiA1 LEU 141 HG -0.05 -0.06 -0.45 -0.04 1.64 1.04 1puiA1 LEU 141 HD13 -0.07 0.04 -0.15 -0.04 0.93 0.72 1puiA1 LEU 141 HD23 -0.18 -0.02 -0.11 -0.04 0.89 0.53 1puiA1 VAL 142 H 0.01 0.89 0.37 -0.55 8.24 8.96 1puiA1 VAL 142 HA -0.01 0.26 1.02 -0.75 4.13 4.64 1puiA1 VAL 142 HB 0.00 -0.04 0.11 -0.04 2.12 2.15 1puiA1 VAL 142 HG13 0.00 -0.02 -0.15 -0.04 0.97 0.76 1puiA1 VAL 142 HG23 -0.03 0.01 -0.11 -0.04 0.95 0.77 1puiA1 LEU 143 H -0.03 0.62 0.33 -0.55 8.37 8.75 1puiA1 LEU 143 HA 0.01 0.33 0.98 -0.75 4.35 4.92 1puiA1 LEU 143 HB2 -0.12 -0.06 0.08 -0.04 1.64 1.50 1puiA1 LEU 143 HB3 -0.13 -0.07 -0.14 -0.04 1.64 1.26 1puiA1 LEU 143 HG -0.10 0.06 -0.34 -0.04 1.64 1.22 1puiA1 LEU 143 HD13 -0.45 -0.02 -0.15 -0.04 0.93 0.28 1puiA1 LEU 143 HD23 -0.01 0.04 -0.19 -0.04 0.89 0.68 1puiA1 LEU 144 H 0.05 0.66 0.25 -0.55 8.37 8.78 1puiA1 LEU 144 HA 0.01 0.32 0.76 -0.75 4.35 4.69 1puiA1 LEU 144 HB2 0.04 -0.13 0.26 -0.04 1.64 1.77 1puiA1 LEU 144 HB3 0.01 -0.02 0.09 -0.04 1.64 1.69 1puiA1 LEU 144 HG 0.02 0.06 -0.11 -0.04 1.64 1.57 1puiA1 LEU 144 HD13 0.02 0.00 -0.12 -0.04 0.93 0.79 1puiA1 LEU 144 HD23 0.01 0.02 -0.16 -0.04 0.89 0.71 1puiA1 THR 145 H 0.02 0.60 0.22 -0.55 8.28 8.58 1puiA1 THR 145 HA 0.21 0.15 0.58 -0.75 4.39 4.57 1puiA1 THR 145 HB 0.12 -0.17 0.05 -0.04 4.32 4.28 1puiA1 THR 145 HG23 0.04 0.08 -0.05 -0.04 1.22 1.24 1puiA1 LYS 146 H 0.11 0.08 0.25 -0.55 8.42 8.30 1puiA1 LYS 146 HA 0.02 -0.06 0.44 -0.75 4.32 3.97 1puiA1 LYS 146 HB2 -0.00 0.16 0.06 -0.04 1.87 2.05 1puiA1 LYS 146 HB3 0.01 0.01 0.27 -0.04 1.79 2.04 1puiA1 LYS 146 HG2 0.04 -0.05 -0.14 -0.04 1.46 1.26 1puiA1 LYS 146 HG3 0.02 0.09 -0.04 -0.04 1.46 1.50 1puiA1 LYS 146 HD2 0.02 0.05 0.05 -0.04 1.69 1.77 1puiA1 LYS 146 HD3 0.03 -0.11 0.09 -0.04 1.68 1.64 1puiA1 LYS 146 HE2 0.04 -0.06 -0.05 -0.04 2.99 2.88 1puiA1 LYS 146 HE3 0.03 0.08 -0.02 -0.04 2.99 3.04 1puiA1 ALA 147 H 0.03 0.55 0.04 -0.55 8.40 8.48 1puiA1 ALA 147 HA 0.01 0.11 0.35 -0.75 4.34 4.06 1puiA1 ALA 147 HB3 0.01 0.02 -0.01 -0.04 1.41 1.39 1puiA1 ASP 148 H -0.02 -0.05 -0.28 -0.55 8.40 7.51 1puiA1 ASP 148 HA -0.02 0.17 0.43 -0.75 4.63 4.45 1puiA1 ASP 148 HB2 -0.02 0.11 0.06 -0.04 2.71 2.82 1puiA1 ASP 148 HB3 -0.04 -0.07 0.06 -0.04 2.70 2.61 1puiA1 LYS 149 H 0.00 0.41 -0.50 -0.55 8.42 7.77 1puiA1 LYS 149 HA 0.01 0.08 0.49 -0.75 4.32 4.15 1puiA1 LYS 149 HB2 0.01 0.23 0.12 -0.04 1.87 2.19 1puiA1 LYS 149 HB3 0.02 -0.02 0.09 -0.04 1.79 1.84 1puiA1 LYS 149 HG2 0.01 -0.17 0.00 -0.04 1.46 1.26 1puiA1 LYS 149 HG3 0.02 -0.03 0.08 -0.04 1.46 1.48 1puiA1 LYS 149 HD2 0.02 0.03 0.04 -0.04 1.69 1.73 1puiA1 LYS 149 HD3 0.01 0.04 0.01 -0.04 1.68 1.70 1puiA1 LYS 149 HE2 0.01 -0.07 -0.02 -0.04 2.99 2.88 1puiA1 LYS 149 HE3 0.02 -0.02 0.01 -0.04 2.99 2.97 1puiA1 LEU 150 H 0.00 0.37 -0.33 -0.55 8.37 7.87 1puiA1 LEU 150 HA 0.01 0.19 0.98 -0.75 4.35 4.77 1puiA1 LEU 150 HB2 0.01 0.06 0.03 -0.04 1.64 1.69 1puiA1 LEU 150 HB3 0.01 -0.09 -0.06 -0.04 1.64 1.46 1puiA1 LEU 150 HG 0.01 -0.04 -0.24 -0.04 1.64 1.33 1puiA1 LEU 150 HD13 0.01 0.01 -0.22 -0.04 0.93 0.68 1puiA1 LEU 150 HD23 0.02 0.03 -0.01 -0.04 0.89 0.89 1puiA1 ALA 151 H 0.01 0.11 0.15 -0.55 8.40 8.12 1puiA1 ALA 151 HA -0.00 0.19 0.53 -0.75 4.34 4.30 1puiA1 ALA 151 HB3 0.00 0.01 0.13 -0.04 1.41 1.51 1puiA1 SER 152 H -0.00 0.21 0.18 -0.55 8.46 8.30 1puiA1 SER 152 HA -0.00 0.10 0.35 -0.75 4.49 4.18 1puiA1 SER 152 HB2 -0.00 0.06 0.16 -0.04 3.95 4.13 1puiA1 SER 152 HB3 -0.00 -0.03 0.12 -0.04 3.93 3.98 1puiA1 GLY 153 H 0.00 0.06 -0.25 -0.55 8.43 7.70 1puiA1 GLY 153 HA2 0.00 0.12 0.43 -0.51 4.01 4.05 1puiA1 GLY 153 HA3 0.00 0.07 0.27 -0.51 4.01 3.84 1puiA1 ALA 154 H 0.00 0.10 -0.08 -0.55 8.40 7.88 1puiA1 ALA 154 HA 0.01 0.11 0.52 -0.75 4.34 4.22 1puiA1 ALA 154 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 1puiA1 ARG 155 H 0.00 0.74 -0.18 -0.55 8.46 8.48 1puiA1 ARG 155 HA 0.01 0.02 0.33 -0.75 4.34 3.95 1puiA1 ARG 155 HB2 0.00 0.11 -0.17 -0.04 1.90 1.80 1puiA1 ARG 155 HB3 0.00 0.06 0.00 -0.04 1.80 1.82 1puiA1 ARG 155 HG2 0.01 -0.05 -0.19 -0.04 1.67 1.40 1puiA1 ARG 155 HG3 0.01 -0.04 0.02 -0.04 1.67 1.62 1puiA1 ARG 155 HD2 -0.00 -0.01 -0.07 -0.04 3.22 3.09 1puiA1 ARG 155 HD3 -0.00 -0.12 -0.09 -0.04 3.22 2.96 1puiA1 LYS 156 H 0.00 0.52 -0.14 -0.55 8.42 8.25 1puiA1 LYS 156 HA 0.01 -0.01 0.41 -0.75 4.32 3.97 1puiA1 LYS 156 HB2 0.00 0.06 0.15 -0.04 1.87 2.04 1puiA1 LYS 156 HB3 0.00 0.09 0.11 -0.04 1.79 1.95 1puiA1 LYS 156 HG2 0.00 0.01 -0.01 -0.04 1.46 1.42 1puiA1 LYS 156 HG3 0.01 -0.02 -0.10 -0.04 1.46 1.30 1puiA1 LYS 156 HD2 0.00 -0.04 0.06 -0.04 1.69 1.68 1puiA1 LYS 156 HD3 0.00 0.01 0.02 -0.04 1.68 1.68 1puiA1 LYS 156 HE2 0.01 -0.09 0.06 -0.04 2.99 2.93 1puiA1 LYS 156 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1puiA1 ALA 157 H 0.01 0.36 -0.33 -0.55 8.40 7.89 1puiA1 ALA 157 HA 0.01 0.01 0.43 -0.75 4.34 4.04 1puiA1 ALA 157 HB3 0.01 0.04 0.14 -0.04 1.41 1.56 1puiA1 GLN 158 H 0.01 0.58 -0.07 -0.55 8.47 8.44 1puiA1 GLN 158 HA 0.02 0.03 0.47 -0.75 4.36 4.12 1puiA1 GLN 158 HB2 0.01 0.07 0.18 -0.04 2.15 2.37 1puiA1 GLN 158 HB3 0.01 -0.03 0.03 -0.04 2.02 1.99 1puiA1 GLN 158 HG2 0.01 0.03 0.06 -0.04 2.40 2.46 1puiA1 GLN 158 HG3 0.01 0.04 0.01 -0.04 2.39 2.42 1puiA1 GLN 158 HE21 0.03 -0.06 -0.03 -0.04 6.97 6.87 1puiA1 GLN 158 HE22 0.01 0.56 0.16 -0.04 7.69 8.38 1puiA1 LEU 159 H 0.01 0.57 -0.08 -0.55 8.37 8.33 1puiA1 LEU 159 HA 0.02 -0.03 0.35 -0.75 4.35 3.94 1puiA1 LEU 159 HB2 0.01 -0.03 0.09 -0.04 1.64 1.68 1puiA1 LEU 159 HB3 0.01 0.13 0.18 -0.04 1.64 1.92 1puiA1 LEU 159 HG 0.01 0.04 -0.21 -0.04 1.64 1.45 1puiA1 LEU 159 HD13 0.02 0.00 -0.13 -0.04 0.93 0.78 1puiA1 LEU 159 HD23 0.01 -0.01 0.00 -0.04 0.89 0.85 1puiA1 ASN 160 H 0.01 0.59 -0.13 -0.55 8.53 8.46 1puiA1 ASN 160 HA 0.01 0.01 0.42 -0.75 4.76 4.45 1puiA1 ASN 160 HB2 0.01 0.12 0.14 -0.04 2.88 3.11 1puiA1 ASN 160 HB3 0.01 -0.04 0.02 -0.04 2.79 2.74 1puiA1 ASN 160 HD21 0.01 -0.06 -0.02 -0.04 7.03 6.92 1puiA1 ASN 160 HD22 0.01 -0.02 -0.02 -0.04 7.74 7.66 1puiA1 MET 161 H 0.02 0.48 -0.22 -0.55 8.47 8.20 1puiA1 MET 161 HA 0.02 0.02 0.50 -0.75 4.52 4.30 1puiA1 MET 161 HB2 0.01 0.07 0.14 -0.04 2.15 2.33 1puiA1 MET 161 HB3 0.02 0.10 0.21 -0.04 2.03 2.32 1puiA1 MET 161 HG2 0.02 -0.04 0.03 -0.04 2.63 2.59 1puiA1 MET 161 HG3 0.02 -0.01 -0.00 -0.04 2.56 2.52 1puiA1 MET 161 HE3 0.03 0.01 -0.05 -0.04 2.10 2.04 1puiA1 VAL 162 H 0.02 0.67 -0.02 -0.55 8.24 8.36 1puiA1 VAL 162 HA 0.04 0.00 0.38 -0.75 4.13 3.80 1puiA1 VAL 162 HB 0.03 0.09 0.06 -0.04 2.12 2.26 1puiA1 VAL 162 HG13 0.04 -0.02 -0.13 -0.04 0.97 0.82 1puiA1 VAL 162 HG23 0.03 0.04 -0.02 -0.04 0.95 0.95 1puiA1 ARG 163 H 0.03 0.53 -0.22 -0.55 8.46 8.25 1puiA1 ARG 163 HA 0.04 0.02 0.42 -0.75 4.34 4.07 1puiA1 ARG 163 HB2 0.02 0.07 0.17 -0.04 1.90 2.12 1puiA1 ARG 163 HB3 0.02 -0.02 0.00 -0.04 1.80 1.77 1puiA1 ARG 163 HG2 0.02 -0.04 0.07 -0.04 1.67 1.68 1puiA1 ARG 163 HG3 0.02 0.06 0.04 -0.04 1.67 1.75 1puiA1 ARG 163 HD2 0.01 -0.04 -0.07 -0.04 3.22 3.09 1puiA1 ARG 163 HD3 0.01 -0.01 0.02 -0.04 3.22 3.21 1puiA1 GLU 164 H 0.02 0.51 -0.16 -0.55 8.60 8.42 1puiA1 GLU 164 HA 0.02 0.03 0.45 -0.75 4.29 4.04 1puiA1 GLU 164 HB2 0.01 0.10 0.22 -0.04 2.09 2.39 1puiA1 GLU 164 HB3 0.01 -0.05 0.02 -0.04 1.99 1.92 1puiA1 GLU 164 HG2 0.01 0.15 0.12 -0.04 2.34 2.58 1puiA1 GLU 164 HG3 0.01 -0.06 0.03 -0.04 2.34 2.28 1puiA1 ALA 165 H 0.03 0.65 -0.03 -0.55 8.40 8.51 1puiA1 ALA 165 HA 0.00 0.01 0.39 -0.75 4.34 3.98 1puiA1 ALA 165 HB3 0.05 -0.00 0.07 -0.04 1.41 1.48 1puiA1 VAL 166 H 0.10 0.65 -0.24 -0.55 8.24 8.20 1puiA1 VAL 166 HA 0.47 -0.02 0.39 -0.75 4.13 4.22 1puiA1 VAL 166 HB 0.10 0.26 0.15 -0.04 2.12 2.59 1puiA1 VAL 166 HG13 0.10 0.00 -0.13 -0.04 0.97 0.90 1puiA1 VAL 166 HG23 0.09 -0.05 -0.05 -0.04 0.95 0.90 1puiA1 LEU 167 H 0.06 0.47 -0.44 -0.55 8.37 7.91 1puiA1 LEU 167 HA 0.07 0.02 0.48 -0.75 4.35 4.17 1puiA1 LEU 167 HB2 0.01 0.21 0.14 -0.04 1.64 1.96 1puiA1 LEU 167 HB3 0.02 -0.07 0.11 -0.04 1.64 1.66 1puiA1 LEU 167 HG 0.04 0.27 0.15 -0.04 1.64 2.05 1puiA1 LEU 167 HD13 0.02 -0.03 0.05 -0.04 0.93 0.92 1puiA1 LEU 167 HD23 0.04 -0.03 0.05 -0.04 0.89 0.91 1puiA1 ALA 168 H -0.05 0.46 -0.37 -0.55 8.40 7.90 1puiA1 ALA 168 HA -0.09 0.06 0.44 -0.75 4.34 3.99 1puiA1 ALA 168 HB3 -0.27 0.00 0.09 -0.04 1.41 1.19 1puiA1 PHE 169 H 0.12 0.40 -0.41 -0.55 8.34 7.90 1puiA1 PHE 169 HA -0.01 0.14 0.62 -0.75 4.62 4.62 1puiA1 PHE 169 HB2 0.00 0.07 0.01 -0.04 3.15 3.18 1puiA1 PHE 169 HB3 -0.00 0.00 -0.05 -0.04 3.06 2.97 1puiA1 PHE 169 HD2 -0.01 0.12 0.02 -0.04 7.28 7.37 1puiA1 PHE 169 HE2 -0.04 -0.01 -0.08 -0.04 7.38 7.21 1puiA1 PHE 169 HZ -0.04 -0.10 -0.04 -0.04 7.32 7.10 1puiA1 ASN 170 H 0.09 0.24 -0.21 -0.55 8.53 8.10 1puiA1 ASN 170 HA 0.05 0.02 0.32 -0.75 4.76 4.40 1puiA1 ASN 170 HB2 0.05 0.20 0.06 -0.04 2.88 3.15 1puiA1 ASN 170 HB3 0.03 -0.06 0.17 -0.04 2.79 2.89 1puiA1 ASN 170 HD21 -0.01 -0.04 -0.07 -0.04 7.03 6.86 1puiA1 ASN 170 HD22 0.01 -0.00 -0.10 -0.04 7.74 7.61 1puiA1 GLY 171 H 0.10 0.03 -0.14 -0.55 8.43 7.88 1puiA1 GLY 171 HA2 0.05 0.27 0.76 -0.51 4.01 4.57 1puiA1 GLY 171 HA3 0.06 0.02 0.21 -0.51 4.01 3.78 1puiA1 ASP 172 H 0.03 0.27 0.00 -0.55 8.40 8.16 1puiA1 ASP 172 HA 0.05 0.15 0.76 -0.75 4.63 4.84 1puiA1 ASP 172 HB2 0.05 0.06 0.02 -0.04 2.71 2.79 1puiA1 ASP 172 HB3 0.05 -0.01 0.23 -0.04 2.70 2.93 1puiA1 VAL 173 H 0.05 0.29 -0.14 -0.55 8.24 7.89 1puiA1 VAL 173 HA 0.04 0.28 1.03 -0.75 4.13 4.73 1puiA1 VAL 173 HB 0.05 0.03 0.06 -0.04 2.12 2.21 1puiA1 VAL 173 HG13 -0.02 -0.02 -0.22 -0.04 0.97 0.66 1puiA1 VAL 173 HG23 -0.03 -0.02 -0.22 -0.04 0.95 0.63 1puiA1 GLN 174 H 0.06 0.74 0.33 -0.55 8.47 9.05 1puiA1 GLN 174 HA 0.02 0.11 0.79 -0.75 4.36 4.52 1puiA1 GLN 174 HB2 0.01 0.03 0.05 -0.04 2.15 2.20 1puiA1 GLN 174 HB3 -0.01 -0.00 0.17 -0.04 2.02 2.14 1puiA1 GLN 174 HG2 -0.02 0.00 -0.16 -0.04 2.40 2.18 1puiA1 GLN 174 HG3 -0.01 0.00 0.05 -0.04 2.39 2.39 1puiA1 GLN 174 HE21 -0.09 -0.00 -0.06 -0.04 6.97 6.77 1puiA1 GLN 174 HE22 -0.05 -0.03 -0.11 -0.04 7.69 7.46 1puiA1 VAL 175 H 0.01 0.22 0.21 -0.55 8.24 8.13 1puiA1 VAL 175 HA 0.01 0.28 1.09 -0.75 4.13 4.75 1puiA1 VAL 175 HB 0.02 -0.01 0.04 -0.04 2.12 2.13 1puiA1 VAL 175 HG13 0.02 -0.03 -0.15 -0.04 0.97 0.77 1puiA1 VAL 175 HG23 0.03 0.03 -0.28 -0.04 0.95 0.69 1puiA1 GLU 176 H 0.02 0.66 0.36 -0.55 8.60 9.09 1puiA1 GLU 176 HA 0.02 0.11 0.80 -0.75 4.29 4.48 1puiA1 GLU 176 HB2 0.04 0.00 -0.05 -0.04 2.09 2.05 1puiA1 GLU 176 HB3 0.04 -0.03 0.10 -0.04 1.99 2.05 1puiA1 GLU 176 HG2 -0.01 -0.07 -0.70 -0.04 2.34 1.53 1puiA1 GLU 176 HG3 -0.01 -0.02 -0.17 -0.04 2.34 2.10 1puiA1 THR 177 H 0.04 0.13 0.17 -0.55 8.28 8.07 1puiA1 THR 177 HA 0.06 0.13 0.71 -0.75 4.39 4.54 1puiA1 THR 177 HB 0.02 0.02 0.10 -0.04 4.32 4.43 1puiA1 THR 177 HG23 0.01 -0.01 -0.13 -0.04 1.22 1.05 1puiA1 PHE 178 H 0.14 0.66 0.32 -0.55 8.34 8.91 1puiA1 PHE 178 HA -0.00 0.33 0.80 -0.75 4.62 4.99 1puiA1 PHE 178 HB2 0.00 0.09 -0.37 -0.04 3.15 2.84 1puiA1 PHE 178 HB3 0.00 -0.11 -0.24 -0.04 3.06 2.68 1puiA1 PHE 178 HD2 0.01 -0.06 -0.19 -0.04 7.28 6.99 1puiA1 PHE 178 HE2 0.01 -0.01 -0.24 -0.04 7.38 7.10 1puiA1 PHE 178 HZ 0.01 0.13 -0.08 -0.04 7.32 7.33 1puiA1 SER 179 H -0.78 0.89 0.19 -0.55 8.46 8.22 1puiA1 SER 179 HA -0.11 -0.04 0.91 -0.75 4.49 4.50 1puiA1 SER 179 HB2 -0.09 0.01 -0.05 -0.04 3.95 3.78 1puiA1 SER 179 HB3 -0.18 0.04 0.10 -0.04 3.93 3.86 1puiA1 SER 180 H -0.05 0.12 0.11 -0.55 8.46 8.09 1puiA1 SER 180 HA -0.17 0.20 0.42 -0.75 4.49 4.18 1puiA1 SER 180 HB2 0.05 -0.11 0.10 -0.04 3.95 3.94 1puiA1 SER 180 HB3 0.03 0.15 -0.06 -0.04 3.93 4.02 1puiA1 LEU 181 H -0.06 -0.05 -0.09 -0.55 8.37 7.62 1puiA1 LEU 181 HA -0.03 0.19 0.42 -0.75 4.35 4.17 1puiA1 LEU 181 HB2 -0.02 -0.01 0.09 -0.04 1.64 1.65 1puiA1 LEU 181 HB3 -0.04 -0.14 0.08 -0.04 1.64 1.51 1puiA1 LEU 181 HG -0.03 0.06 -0.22 -0.04 1.64 1.42 1puiA1 LEU 181 HD13 -0.02 0.02 0.02 -0.04 0.93 0.92 1puiA1 LEU 181 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.80 1puiA1 LYS 182 H -0.09 -0.10 -0.16 -0.55 8.42 7.51 1puiA1 LYS 182 HA -0.06 0.23 0.54 -0.75 4.32 4.28 1puiA1 LYS 182 HB2 -0.09 -0.13 0.00 -0.04 1.87 1.61 1puiA1 LYS 182 HB3 -0.06 0.08 0.08 -0.04 1.79 1.84 1puiA1 LYS 182 HG2 -0.05 -0.15 -0.02 -0.04 1.46 1.20 1puiA1 LYS 182 HG3 -0.04 0.02 -0.00 -0.04 1.46 1.40 1puiA1 LYS 182 HD2 -0.03 0.05 -0.00 -0.04 1.69 1.66 1puiA1 LYS 182 HD3 -0.04 0.07 -0.15 -0.04 1.68 1.52 1puiA1 LYS 182 HE2 -0.02 -0.04 -0.06 -0.04 2.99 2.83 1puiA1 LYS 182 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.92 1puiA1 LYS 183 H -0.15 0.12 -0.62 -0.55 8.42 7.21 1puiA1 LYS 183 HA -0.20 0.05 0.29 -0.75 4.32 3.71 1puiA1 LYS 183 HB2 -0.07 0.18 0.05 -0.04 1.87 1.99 1puiA1 LYS 183 HB3 -0.07 -0.08 0.20 -0.04 1.79 1.80 1puiA1 LYS 183 HG2 -0.06 0.07 -0.28 -0.04 1.46 1.15 1puiA1 LYS 183 HG3 -0.04 -0.01 -0.05 -0.04 1.46 1.32 1puiA1 LYS 183 HD2 -0.04 -0.05 0.04 -0.04 1.69 1.60 1puiA1 LYS 183 HD3 -0.08 0.08 0.09 -0.04 1.68 1.73 1puiA1 LYS 183 HE2 -0.03 0.06 0.04 -0.04 2.99 3.01 1puiA1 LYS 183 HE3 -0.03 -0.04 0.01 -0.04 2.99 2.89 1puiA1 GLN 184 H -0.27 0.22 -0.05 -0.55 8.47 7.83 1puiA1 GLN 184 HA -0.11 0.18 0.78 -0.75 4.36 4.46 1puiA1 GLN 184 HB2 -0.16 -0.18 0.02 -0.04 2.15 1.79 1puiA1 GLN 184 HB3 -0.09 0.05 -0.08 -0.04 2.02 1.87 1puiA1 GLN 184 HG2 -0.07 0.09 -0.07 -0.04 2.40 2.32 1puiA1 GLN 184 HG3 -0.09 0.09 -0.29 -0.04 2.39 2.05 1puiA1 GLN 184 HE21 -0.03 0.01 -0.04 -0.04 6.97 6.86 1puiA1 GLN 184 HE22 -0.04 0.09 -0.03 -0.04 7.69 7.66 1puiA1 GLY 185 H -0.06 0.20 0.17 -0.55 8.43 8.19 1puiA1 GLY 185 HA2 0.04 0.02 0.36 -0.51 4.01 3.93 1puiA1 GLY 185 HA3 0.10 0.32 0.69 -0.51 4.01 4.61 1puiA1 VAL 186 H -0.07 0.21 -0.41 -0.55 8.24 7.42 1puiA1 VAL 186 HA 0.29 0.13 0.32 -0.75 4.13 4.12 1puiA1 VAL 186 HB -0.00 0.03 0.04 -0.04 2.12 2.14 1puiA1 VAL 186 HG13 0.07 0.03 -0.10 -0.04 0.97 0.93 1puiA1 VAL 186 HG23 -0.09 -0.00 -0.20 -0.04 0.95 0.62 1puiA1 ASP 187 H 0.01 0.08 -0.06 -0.55 8.40 7.89 1puiA1 ASP 187 HA 0.02 0.16 0.42 -0.75 4.63 4.48 1puiA1 ASP 187 HB2 -0.00 0.06 0.09 -0.04 2.71 2.82 1puiA1 ASP 187 HB3 -0.00 -0.06 0.04 -0.04 2.70 2.64 1puiA1 LYS 188 H 0.02 -0.01 -0.33 -0.55 8.42 7.55 1puiA1 LYS 188 HA -0.03 0.09 0.38 -0.75 4.32 4.01 1puiA1 LYS 188 HB2 0.04 0.10 0.06 -0.04 1.87 2.03 1puiA1 LYS 188 HB3 -0.02 0.06 -0.02 -0.04 1.79 1.77 1puiA1 LYS 188 HG2 -0.01 0.07 0.01 -0.04 1.46 1.49 1puiA1 LYS 188 HG3 0.00 -0.14 0.03 -0.04 1.46 1.32 1puiA1 LYS 188 HD2 0.02 -0.02 0.07 -0.04 1.69 1.72 1puiA1 LYS 188 HD3 0.00 0.07 0.02 -0.04 1.68 1.73 1puiA1 LYS 188 HE2 -0.00 -0.06 0.03 -0.04 2.99 2.92 1puiA1 LYS 188 HE3 0.00 -0.01 0.04 -0.04 2.99 2.98 1puiA1 LEU 189 H 0.07 0.40 -0.29 -0.55 8.37 8.01 1puiA1 LEU 189 HA -0.06 0.02 0.33 -0.75 4.35 3.89 1puiA1 LEU 189 HB2 0.09 -0.01 0.03 -0.04 1.64 1.70 1puiA1 LEU 189 HB3 0.14 0.15 0.12 -0.04 1.64 2.01 1puiA1 LEU 189 HG 0.10 0.04 -0.30 -0.04 1.64 1.45 1puiA1 LEU 189 HD13 -0.00 -0.02 -0.07 -0.04 0.93 0.80 1puiA1 LEU 189 HD23 0.06 -0.01 -0.13 -0.04 0.89 0.76 1puiA1 ARG 190 H 0.04 0.55 -0.10 -0.55 8.46 8.39 1puiA1 ARG 190 HA 0.05 0.04 0.39 -0.75 4.34 4.07 1puiA1 ARG 190 HB2 0.02 0.02 0.14 -0.04 1.90 2.04 1puiA1 ARG 190 HB3 0.03 -0.02 0.01 -0.04 1.80 1.78 1puiA1 ARG 190 HG2 0.06 0.00 0.02 -0.04 1.67 1.71 1puiA1 ARG 190 HG3 0.05 0.19 0.03 -0.04 1.67 1.90 1puiA1 ARG 190 HD2 0.02 -0.09 -0.04 -0.04 3.22 3.07 1puiA1 ARG 190 HD3 0.03 0.00 -0.00 -0.04 3.22 3.21 1puiA1 GLN 191 H -0.03 0.58 -0.23 -0.55 8.47 8.23 1puiA1 GLN 191 HA -0.04 0.02 0.40 -0.75 4.36 3.99 1puiA1 GLN 191 HB2 -0.07 0.08 0.14 -0.04 2.15 2.26 1puiA1 GLN 191 HB3 -0.07 -0.03 -0.02 -0.04 2.02 1.86 1puiA1 GLN 191 HG2 -0.02 -0.03 -0.00 -0.04 2.40 2.31 1puiA1 GLN 191 HG3 -0.02 0.18 0.03 -0.04 2.39 2.54 1puiA1 GLN 191 HE21 -0.02 -0.03 -0.05 -0.04 6.97 6.84 1puiA1 GLN 191 HE22 -0.01 -0.00 -0.04 -0.04 7.69 7.59 1puiA1 LYS 192 H -0.18 0.52 -0.15 -0.55 8.42 8.05 1puiA1 LYS 192 HA -0.48 0.03 0.42 -0.75 4.32 3.53 1puiA1 LYS 192 HB2 -0.36 0.04 0.09 -0.04 1.87 1.59 1puiA1 LYS 192 HB3 -0.53 0.06 0.08 -0.04 1.79 1.36 1puiA1 LYS 192 HG2 -0.79 -0.04 -0.09 -0.04 1.46 0.50 1puiA1 LYS 192 HG3 -2.21 0.02 -0.15 -0.04 1.46 -0.93 1puiA1 LYS 192 HD2 -0.61 0.00 0.03 -0.04 1.69 1.08 1puiA1 LYS 192 HD3 -0.34 -0.04 -0.03 -0.04 1.68 1.23 1puiA1 LYS 192 HE2 -0.14 0.01 -0.09 -0.04 2.99 2.72 1puiA1 LYS 192 HE3 -0.44 0.04 -0.08 -0.04 2.99 2.47 1puiA1 LEU 193 H -0.20 0.55 -0.15 -0.55 8.37 8.01 1puiA1 LEU 193 HA -0.14 0.01 0.29 -0.75 4.35 3.75 1puiA1 LEU 193 HB2 0.10 0.13 0.11 -0.04 1.64 1.94 1puiA1 LEU 193 HB3 0.28 -0.03 -0.06 -0.04 1.64 1.78 1puiA1 LEU 193 HG 0.01 0.25 0.02 -0.04 1.64 1.89 1puiA1 LEU 193 HD13 0.30 -0.02 -0.10 -0.04 0.93 1.07 1puiA1 LEU 193 HD23 0.12 -0.02 -0.10 -0.04 0.89 0.84 1puiA1 ASP 194 H 0.00 0.57 -0.17 -0.55 8.40 8.25 1puiA1 ASP 194 HA 0.19 0.00 0.33 -0.75 4.63 4.40 1puiA1 ASP 194 HB2 0.00 0.07 0.10 -0.04 2.71 2.85 1puiA1 ASP 194 HB3 0.05 -0.05 -0.03 -0.04 2.70 2.64 1puiA1 THR 195 H -0.11 0.46 -0.31 -0.55 8.28 7.77 1puiA1 THR 195 HA 0.02 0.01 0.42 -0.75 4.39 4.09 1puiA1 THR 195 HB -0.29 0.18 0.21 -0.04 4.32 4.38 1puiA1 THR 195 HG23 0.01 -0.02 -0.12 -0.04 1.22 1.05 1puiA1 TRP 196 H -0.11 0.48 -0.06 -0.55 7.97 7.74 1puiA1 TRP 196 HA -0.06 0.06 0.42 -0.75 4.62 4.28 1puiA1 TRP 196 HB2 -0.31 -0.00 0.04 -0.04 3.23 2.92 1puiA1 TRP 196 HB3 -0.24 -0.00 -0.09 -0.04 3.23 2.86 1puiA1 TRP 196 HD1 -0.06 -0.00 -0.03 -0.04 7.22 7.09 1puiA1 TRP 196 HE1 -0.06 -0.07 -0.00 -0.04 10.20 10.03 1puiA1 TRP 196 HE3 -0.26 0.00 -0.17 -0.04 7.59 7.12 1puiA1 TRP 196 HZ2 -0.08 -0.03 -0.34 -0.04 7.44 6.95 1puiA1 TRP 196 HZ3 -0.26 -0.04 -0.29 -0.04 7.13 6.51 1puiA1 TRP 196 HH2 -0.15 0.01 -0.20 -0.04 7.19 6.81 1puiA1 PHE 197 H 0.17 0.64 -0.21 -0.55 8.34 8.39 1puiA1 PHE 197 HA 0.13 0.06 0.44 -0.75 4.62 4.49 1puiA1 PHE 197 HB2 0.09 0.09 0.01 -0.04 3.15 3.31 1puiA1 PHE 197 HB3 0.08 -0.10 -0.02 -0.04 3.06 2.98 1puiA1 PHE 197 HD2 0.11 0.01 -0.15 -0.04 7.28 7.21 1puiA1 PHE 197 HE2 0.14 0.02 -0.19 -0.04 7.38 7.31 1puiA1 PHE 197 HZ 0.17 0.07 -0.23 -0.04 7.32 7.30 1puiA1 SER 198 H 0.18 0.39 -0.58 -0.55 8.46 7.90 1puiA1 SER 198 HA 0.12 0.11 0.66 -0.75 4.49 4.62 1puiA1 SER 198 HB2 0.07 -0.12 0.06 -0.04 3.95 3.92 1puiA1 SER 198 HB3 0.10 -0.02 -0.01 -0.04 3.93 3.95