============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 20 1.000 112.561 42.196 10.561 -99.200 -91.000 TRP 32 1.040 115.572 50.527 12.717 -99.200 -91.000 TRP6 32 1.020 114.502 50.253 10.620 -99.200 -91.000 HIS 43 0.900 121.688 36.790 25.105 -99.200 -91.000 PHE 45 1.000 117.466 39.384 15.953 -99.200 -91.000 HIS 46 0.900 118.583 31.689 15.439 -99.200 -91.000 HIS 48 0.900 113.042 29.728 15.818 -99.200 -91.000 PHE 50 1.000 105.559 25.976 11.210 -99.200 -91.000 HIS 63 0.900 117.299 28.287 13.858 -99.200 -91.000 PHE 64 1.000 111.457 31.383 5.784 -99.200 -91.000 HIS 71 0.900 122.176 27.858 12.880 -99.200 -91.000 HIS 80 0.900 118.850 26.281 9.154 -99.200 -91.000 HIS 110 0.900 114.261 32.546 0.075 -99.200 -91.000 HIS 120 0.900 117.209 30.621 19.906 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1funJ1 ALA 1 HA 0.02 -0.08 0.17 -0.75 4.34 3.70 1funJ1 ALA 1 HB3 0.01 -0.04 0.18 -0.04 1.41 1.52 1funJ1 THR 2 H 0.04 0.02 0.18 -0.55 8.28 7.97 1funJ1 THR 2 HA 0.06 0.43 0.88 -0.75 4.39 5.01 1funJ1 THR 2 HB 0.05 -0.03 0.06 -0.04 4.32 4.36 1funJ1 THR 2 HG23 0.07 0.00 -0.10 -0.04 1.22 1.15 1funJ1 LYS 3 H 0.05 0.13 0.16 -0.55 8.42 8.20 1funJ1 LYS 3 HA 0.13 0.15 0.64 -0.75 4.32 4.49 1funJ1 LYS 3 HB2 0.12 0.01 -0.06 -0.04 1.87 1.90 1funJ1 LYS 3 HB3 0.07 0.05 -0.08 -0.04 1.79 1.79 1funJ1 LYS 3 HG2 0.05 -0.16 -0.15 -0.04 1.46 1.15 1funJ1 LYS 3 HG3 0.07 -0.03 0.31 -0.04 1.46 1.78 1funJ1 LYS 3 HD2 0.23 0.01 0.11 -0.04 1.69 1.99 1funJ1 LYS 3 HD3 0.12 -0.12 -0.01 -0.04 1.68 1.63 1funJ1 LYS 3 HE2 -0.00 -0.07 0.08 -0.04 2.99 2.95 1funJ1 LYS 3 HE3 -0.07 0.23 0.21 -0.04 2.99 3.33 1funJ1 ALA 4 H 0.08 0.49 0.20 -0.55 8.40 8.62 1funJ1 ALA 4 HA -0.02 0.13 0.45 -0.75 4.34 4.15 1funJ1 ALA 4 HB3 -0.15 0.01 -0.17 -0.04 1.41 1.06 1funJ1 VAL 5 H -0.05 0.48 0.26 -0.55 8.24 8.38 1funJ1 VAL 5 HA 0.09 0.20 0.67 -0.75 4.13 4.33 1funJ1 VAL 5 HB -0.04 0.06 -0.04 -0.04 2.12 2.06 1funJ1 VAL 5 HG13 -0.02 -0.00 -0.14 -0.04 0.97 0.77 1funJ1 VAL 5 HG23 -0.05 -0.01 -0.11 -0.04 0.95 0.74 1funJ1 ALA 6 H 0.06 0.40 0.23 -0.55 8.40 8.54 1funJ1 ALA 6 HA 0.00 0.22 0.81 -0.75 4.34 4.61 1funJ1 ALA 6 HB3 0.08 0.00 -0.14 -0.04 1.41 1.31 1funJ1 VAL 7 H -0.00 0.25 0.07 -0.55 8.24 8.00 1funJ1 VAL 7 HA -0.00 0.31 1.05 -0.75 4.13 4.74 1funJ1 VAL 7 HB -0.01 -0.04 0.20 -0.04 2.12 2.23 1funJ1 VAL 7 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.83 1funJ1 VAL 7 HG23 -0.01 -0.01 -0.13 -0.04 0.95 0.75 1funJ1 LEU 8 H 0.01 0.55 0.19 -0.55 8.37 8.58 1funJ1 LEU 8 HA -0.01 0.39 0.53 -0.75 4.35 4.51 1funJ1 LEU 8 HB2 0.02 -0.10 -0.08 -0.04 1.64 1.43 1funJ1 LEU 8 HB3 0.01 -0.04 -0.30 -0.04 1.64 1.27 1funJ1 LEU 8 HG 0.05 0.07 -0.24 -0.04 1.64 1.48 1funJ1 LEU 8 HD13 0.12 -0.01 -0.30 -0.04 0.93 0.70 1funJ1 LEU 8 HD23 0.02 0.00 -0.44 -0.04 0.89 0.44 1funJ1 LYS 9 H -0.02 0.53 0.48 -0.55 8.42 8.86 1funJ1 LYS 9 HA -0.01 0.25 0.74 -0.75 4.32 4.53 1funJ1 LYS 9 HB2 -0.02 -0.03 0.11 -0.04 1.87 1.90 1funJ1 LYS 9 HB3 -0.01 0.02 0.15 -0.04 1.79 1.90 1funJ1 LYS 9 HG2 -0.01 0.08 0.09 -0.04 1.46 1.58 1funJ1 LYS 9 HG3 -0.01 -0.01 -0.47 -0.04 1.46 0.92 1funJ1 LYS 9 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.66 1funJ1 LYS 9 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 1funJ1 LYS 9 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 1funJ1 LYS 9 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.93 1funJ1 GLY 10 H -0.02 0.45 0.32 -0.55 8.43 8.64 1funJ1 GLY 10 HA2 -0.03 0.03 0.66 -0.51 4.01 4.16 1funJ1 GLY 10 HA3 -0.03 0.35 0.54 -0.51 4.01 4.36 1funJ1 ASP 11 H -0.02 0.15 0.12 -0.55 8.40 8.10 1funJ1 ASP 11 HA -0.01 0.11 0.54 -0.75 4.63 4.52 1funJ1 ASP 11 HB2 -0.02 -0.03 0.19 -0.04 2.71 2.81 1funJ1 ASP 11 HB3 -0.01 0.01 0.29 -0.04 2.70 2.95 1funJ1 GLY 12 H -0.01 0.49 -0.81 -0.55 8.43 7.56 1funJ1 GLY 12 HA2 -0.01 0.09 0.54 -0.51 4.01 4.13 1funJ1 GLY 12 HA3 -0.01 0.00 0.28 -0.51 4.01 3.77 1funJ1 PRO 13 HA -0.01 0.07 0.37 -0.51 4.44 4.36 1funJ1 PRO 13 HB2 -0.01 0.00 0.00 -0.04 2.28 2.23 1funJ1 PRO 13 HB3 -0.01 -0.01 0.11 -0.04 2.02 2.07 1funJ1 PRO 13 HG2 -0.01 0.13 0.11 -0.04 2.03 2.22 1funJ1 PRO 13 HG3 -0.01 0.02 0.09 -0.04 2.03 2.09 1funJ1 PRO 13 HD2 -0.01 0.10 0.23 -0.04 3.68 3.96 1funJ1 PRO 13 HD3 -0.01 0.10 0.20 -0.04 3.65 3.90 1funJ1 VAL 14 H -0.02 -0.02 -0.32 -0.55 8.24 7.34 1funJ1 VAL 14 HA -0.03 0.48 0.55 -0.75 4.13 4.38 1funJ1 VAL 14 HB -0.03 -0.01 -0.16 -0.04 2.12 1.88 1funJ1 VAL 14 HG13 -0.04 -0.03 -0.29 -0.04 0.97 0.58 1funJ1 VAL 14 HG23 -0.05 -0.02 -0.19 -0.04 0.95 0.64 1funJ1 GLN 15 H -0.01 0.29 0.39 -0.55 8.47 8.59 1funJ1 GLN 15 HA -0.01 0.18 0.40 -0.75 4.36 4.18 1funJ1 GLN 15 HB2 -0.01 -0.06 0.13 -0.04 2.15 2.18 1funJ1 GLN 15 HB3 -0.01 0.16 0.09 -0.04 2.02 2.22 1funJ1 GLN 15 HG2 -0.01 0.47 -0.06 -0.04 2.40 2.77 1funJ1 GLN 15 HG3 -0.01 -0.16 -0.01 -0.04 2.39 2.17 1funJ1 GLN 15 HE21 -0.00 -0.10 -0.01 -0.04 6.97 6.81 1funJ1 GLN 15 HE22 -0.01 0.19 -0.02 -0.04 7.69 7.81 1funJ1 GLY 16 H 0.00 0.47 0.35 -0.55 8.43 8.70 1funJ1 GLY 16 HA2 -0.00 0.00 0.45 -0.51 4.01 3.95 1funJ1 GLY 16 HA3 0.01 0.21 0.67 -0.51 4.01 4.39 1funJ1 ILE 17 H -0.01 0.27 0.33 -0.55 8.25 8.29 1funJ1 ILE 17 HA -0.02 0.40 1.20 -0.75 4.18 5.01 1funJ1 ILE 17 HB -0.04 -0.06 0.21 -0.04 1.89 1.96 1funJ1 ILE 17 HG12 -0.02 0.09 0.02 -0.04 1.49 1.54 1funJ1 ILE 17 HG13 -0.01 -0.06 -0.13 -0.04 1.21 0.96 1funJ1 ILE 17 HG23 -0.10 -0.01 -0.13 -0.04 0.93 0.66 1funJ1 ILE 17 HD13 -0.02 -0.01 -0.01 -0.04 0.88 0.80 1funJ1 ILE 18 H -0.01 0.47 0.21 -0.55 8.25 8.37 1funJ1 ILE 18 HA -0.18 0.19 0.92 -0.75 4.18 4.36 1funJ1 ILE 18 HB 0.11 -0.08 0.01 -0.04 1.89 1.89 1funJ1 ILE 18 HG12 0.10 -0.05 -0.48 -0.04 1.49 1.02 1funJ1 ILE 18 HG13 0.35 -0.01 -0.28 -0.04 1.21 1.23 1funJ1 ILE 18 HG23 -0.26 0.02 -0.34 -0.04 0.93 0.31 1funJ1 ILE 18 HD13 0.02 0.03 -0.29 -0.04 0.88 0.60 1funJ1 ASN 19 H -0.68 0.57 0.35 -0.55 8.53 8.23 1funJ1 ASN 19 HA -0.28 0.05 0.83 -0.75 4.76 4.61 1funJ1 ASN 19 HB2 -2.69 0.03 0.15 -0.04 2.88 0.32 1funJ1 ASN 19 HB3 -0.97 0.05 0.21 -0.04 2.79 2.04 1funJ1 ASN 19 HD21 -0.15 -0.04 -0.00 -0.04 7.03 6.79 1funJ1 ASN 19 HD22 -0.22 0.03 0.07 -0.04 7.74 7.58 1funJ1 PHE 20 H -0.02 0.54 0.31 -0.55 8.34 8.62 1funJ1 PHE 20 HA -0.00 0.25 0.70 -0.75 4.62 4.82 1funJ1 PHE 20 HB2 -0.04 -0.10 -0.15 -0.04 3.15 2.82 1funJ1 PHE 20 HB3 0.04 -0.03 -0.13 -0.04 3.06 2.89 1funJ1 PHE 20 HD2 -0.03 -0.02 -0.37 -0.04 7.28 6.82 1funJ1 PHE 20 HE2 -0.00 0.00 -0.21 -0.04 7.38 7.13 1funJ1 PHE 20 HZ -0.04 -0.02 -0.21 -0.04 7.32 7.01 1funJ1 GLU 21 H 0.33 0.17 0.05 -0.55 8.60 8.60 1funJ1 GLU 21 HA 0.23 0.24 0.66 -0.75 4.29 4.67 1funJ1 GLU 21 HB2 0.62 0.14 0.06 -0.04 2.09 2.87 1funJ1 GLU 21 HB3 0.51 -0.05 0.07 -0.04 1.99 2.47 1funJ1 GLU 21 HG2 0.14 -0.08 -0.08 -0.04 2.34 2.28 1funJ1 GLU 21 HG3 0.17 0.12 0.06 -0.04 2.34 2.65 1funJ1 GLN 22 H 0.13 0.89 0.21 -0.55 8.47 9.16 1funJ1 GLN 22 HA 0.11 0.19 0.82 -0.75 4.36 4.73 1funJ1 GLN 22 HB2 0.13 -0.12 -0.21 -0.04 2.15 1.92 1funJ1 GLN 22 HB3 0.10 0.06 0.08 -0.04 2.02 2.21 1funJ1 GLN 22 HG2 0.07 0.10 -0.41 -0.04 2.40 2.12 1funJ1 GLN 22 HG3 0.09 0.14 -0.35 -0.04 2.39 2.23 1funJ1 GLN 22 HE21 0.05 -0.03 0.09 -0.04 6.97 7.04 1funJ1 GLN 22 HE22 0.05 -0.06 -0.16 -0.04 7.69 7.48 1funJ1 LYS 23 H 0.07 0.13 0.06 -0.55 8.42 8.12 1funJ1 LYS 23 HA 0.05 0.05 0.37 -0.75 4.32 4.04 1funJ1 LYS 23 HB2 0.03 -0.07 0.18 -0.04 1.87 1.97 1funJ1 LYS 23 HB3 0.03 -0.01 0.01 -0.04 1.79 1.78 1funJ1 LYS 23 HG2 0.05 0.02 0.06 -0.04 1.46 1.54 1funJ1 LYS 23 HG3 0.02 0.00 0.03 -0.04 1.46 1.48 1funJ1 LYS 23 HD2 0.03 -0.01 0.00 -0.04 1.69 1.67 1funJ1 LYS 23 HD3 0.06 0.02 -0.06 -0.04 1.68 1.66 1funJ1 LYS 23 HE2 0.06 0.01 -0.03 -0.04 2.99 3.00 1funJ1 LYS 23 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.96 1funJ1 GLU 24 H 0.03 0.06 0.06 -0.55 8.60 8.20 1funJ1 GLU 24 HA 0.02 0.05 0.47 -0.75 4.29 4.08 1funJ1 GLU 24 HB2 0.03 -0.00 -0.02 -0.04 2.09 2.06 1funJ1 GLU 24 HB3 0.02 -0.14 -0.20 -0.04 1.99 1.63 1funJ1 GLU 24 HG2 0.02 -0.02 0.04 -0.04 2.34 2.34 1funJ1 GLU 24 HG3 0.02 0.07 -0.03 -0.04 2.34 2.36 1funJ1 SER 25 H 0.02 0.10 0.16 -0.55 8.46 8.20 1funJ1 SER 25 HA 0.03 0.20 0.39 -0.75 4.49 4.35 1funJ1 SER 25 HB2 0.01 0.00 0.02 -0.04 3.95 3.95 1funJ1 SER 25 HB3 0.02 0.04 0.13 -0.04 3.93 4.07 1funJ1 ASN 26 H 0.02 -0.03 -0.25 -0.55 8.53 7.72 1funJ1 ASN 26 HA 0.02 0.22 0.57 -0.75 4.76 4.82 1funJ1 ASN 26 HB2 0.01 -0.07 -0.00 -0.04 2.88 2.77 1funJ1 ASN 26 HB3 0.01 -0.02 0.05 -0.04 2.79 2.79 1funJ1 ASN 26 HD21 0.01 0.01 0.02 -0.04 7.03 7.03 1funJ1 ASN 26 HD22 0.02 0.00 0.16 -0.04 7.74 7.88 1funJ1 GLY 27 H 0.04 0.53 -0.85 -0.55 8.43 7.60 1funJ1 GLY 27 HA2 0.03 0.14 0.71 -0.51 4.01 4.38 1funJ1 GLY 27 HA3 0.04 -0.13 0.24 -0.51 4.01 3.65 1funJ1 PRO 28 HA 0.07 0.19 0.74 -0.51 4.44 4.93 1funJ1 PRO 28 HB2 0.05 0.03 -0.05 -0.04 2.28 2.27 1funJ1 PRO 28 HB3 0.04 -0.01 0.01 -0.04 2.02 2.01 1funJ1 PRO 28 HG2 0.04 -0.01 0.09 -0.04 2.03 2.10 1funJ1 PRO 28 HG3 0.03 0.01 0.05 -0.04 2.03 2.08 1funJ1 PRO 28 HD2 0.03 -0.04 0.23 -0.04 3.68 3.87 1funJ1 PRO 28 HD3 0.03 0.15 0.18 -0.04 3.65 3.97 1funJ1 VAL 29 H 0.11 0.60 0.40 -0.55 8.24 8.80 1funJ1 VAL 29 HA 0.15 0.27 0.88 -0.75 4.13 4.68 1funJ1 VAL 29 HB 0.21 -0.10 -0.08 -0.04 2.12 2.12 1funJ1 VAL 29 HG13 0.29 -0.03 -0.28 -0.04 0.97 0.92 1funJ1 VAL 29 HG23 0.14 0.02 -0.20 -0.04 0.95 0.87 1funJ1 LYS 30 H 0.22 0.59 0.30 -0.55 8.42 8.97 1funJ1 LYS 30 HA 0.12 0.16 1.04 -0.75 4.32 4.89 1funJ1 LYS 30 HB2 0.07 -0.01 0.04 -0.04 1.87 1.93 1funJ1 LYS 30 HB3 0.23 -0.02 0.21 -0.04 1.79 2.17 1funJ1 LYS 30 HG2 -0.15 -0.05 -0.04 -0.04 1.46 1.17 1funJ1 LYS 30 HG3 0.23 -0.02 -0.28 -0.04 1.46 1.35 1funJ1 LYS 30 HD2 0.06 0.28 0.04 -0.04 1.69 2.03 1funJ1 LYS 30 HD3 -0.01 -0.06 -0.05 -0.04 1.68 1.52 1funJ1 LYS 30 HE2 -0.10 -0.04 -0.08 -0.04 2.99 2.73 1funJ1 LYS 30 HE3 0.02 -0.01 -0.14 -0.04 2.99 2.83 1funJ1 VAL 31 H 0.08 0.34 0.04 -0.55 8.24 8.15 1funJ1 VAL 31 HA -0.27 0.24 0.59 -0.75 4.13 3.94 1funJ1 VAL 31 HB 0.02 -0.10 0.08 -0.04 2.12 2.08 1funJ1 VAL 31 HG13 -0.19 0.00 -0.24 -0.04 0.97 0.51 1funJ1 VAL 31 HG23 -0.00 0.01 -0.19 -0.04 0.95 0.72 1funJ1 TRP 32 H 0.03 0.52 0.31 -0.55 7.97 8.28 1funJ1 TRP 32 HA -0.09 0.25 0.97 -0.75 4.62 4.99 1funJ1 TRP 32 HB2 -0.05 0.05 0.13 -0.04 3.23 3.32 1funJ1 TRP 32 HB3 -0.05 -0.04 -0.13 -0.04 3.23 2.97 1funJ1 TRP 32 HD1 -0.02 0.02 -0.12 -0.04 7.22 7.06 1funJ1 TRP 32 HE1 -0.00 -0.03 -0.03 -0.04 10.20 10.09 1funJ1 TRP 32 HE3 -0.05 0.32 0.01 -0.04 7.59 7.83 1funJ1 TRP 32 HZ2 0.02 -0.04 -0.01 -0.04 7.44 7.37 1funJ1 TRP 32 HZ3 0.03 -0.05 -0.28 -0.04 7.13 6.79 1funJ1 TRP 32 HH2 0.03 -0.00 -0.03 -0.04 7.19 7.14 1funJ1 GLY 33 H 0.12 0.63 0.27 -0.55 8.43 8.90 1funJ1 GLY 33 HA2 -0.07 -0.04 0.45 -0.51 4.01 3.84 1funJ1 GLY 33 HA3 -0.14 0.20 0.76 -0.51 4.01 4.32 1funJ1 SER 34 H -0.03 0.61 0.43 -0.55 8.46 8.92 1funJ1 SER 34 HA -0.01 0.14 0.88 -0.75 4.49 4.74 1funJ1 SER 34 HB2 0.02 0.02 -0.14 -0.04 3.95 3.82 1funJ1 SER 34 HB3 0.00 -0.09 0.05 -0.04 3.93 3.86 1funJ1 ILE 35 H -0.01 0.72 0.44 -0.55 8.25 8.84 1funJ1 ILE 35 HA 0.00 0.21 0.84 -0.75 4.18 4.48 1funJ1 ILE 35 HB -0.02 -0.08 0.00 -0.04 1.89 1.75 1funJ1 ILE 35 HG12 0.04 0.05 -0.26 -0.04 1.49 1.29 1funJ1 ILE 35 HG13 -0.00 -0.13 -0.75 -0.04 1.21 0.29 1funJ1 ILE 35 HG23 -0.01 0.01 -0.13 -0.04 0.93 0.76 1funJ1 ILE 35 HD13 0.10 -0.01 -0.24 -0.04 0.88 0.70 1funJ1 LYS 36 H -0.01 0.50 0.42 -0.55 8.42 8.77 1funJ1 LYS 36 HA -0.01 0.19 0.94 -0.75 4.32 4.68 1funJ1 LYS 36 HB2 -0.01 0.08 0.05 -0.04 1.87 1.94 1funJ1 LYS 36 HB3 -0.00 -0.04 0.09 -0.04 1.79 1.80 1funJ1 LYS 36 HG2 -0.00 -0.03 -0.03 -0.04 1.46 1.37 1funJ1 LYS 36 HG3 -0.00 0.10 -0.10 -0.04 1.46 1.42 1funJ1 LYS 36 HD2 -0.00 -0.11 -0.31 -0.04 1.69 1.23 1funJ1 LYS 36 HD3 -0.00 0.05 -0.07 -0.04 1.68 1.62 1funJ1 LYS 36 HE2 0.00 -0.01 -0.06 -0.04 2.99 2.88 1funJ1 LYS 36 HE3 0.00 -0.00 -0.11 -0.04 2.99 2.84 1funJ1 GLY 37 H -0.01 0.23 0.11 -0.55 8.43 8.22 1funJ1 GLY 37 HA2 -0.01 0.00 0.25 -0.51 4.01 3.74 1funJ1 GLY 37 HA3 -0.02 0.08 0.36 -0.51 4.01 3.92 1funJ1 LEU 38 H -0.04 0.31 -0.07 -0.55 8.37 8.03 1funJ1 LEU 38 HA -0.18 0.08 0.60 -0.75 4.35 4.09 1funJ1 LEU 38 HB2 -0.05 0.04 -0.08 -0.04 1.64 1.51 1funJ1 LEU 38 HB3 -0.48 0.07 -0.04 -0.04 1.64 1.15 1funJ1 LEU 38 HG -0.09 -0.07 -0.29 -0.04 1.64 1.15 1funJ1 LEU 38 HD13 -0.05 -0.02 -0.18 -0.04 0.93 0.64 1funJ1 LEU 38 HD23 -0.30 0.02 -0.18 -0.04 0.89 0.39 1funJ1 THR 39 H 0.04 0.12 0.04 -0.55 8.28 7.93 1funJ1 THR 39 HA 0.06 0.10 0.59 -0.75 4.39 4.39 1funJ1 THR 39 HB 0.08 -0.09 0.15 -0.04 4.32 4.42 1funJ1 THR 39 HG23 0.07 -0.00 0.02 -0.04 1.22 1.26 1funJ1 GLU 40 H 0.06 0.05 0.11 -0.55 8.60 8.27 1funJ1 GLU 40 HA 0.06 0.34 0.39 -0.75 4.29 4.33 1funJ1 GLU 40 HB2 0.03 -0.00 0.12 -0.04 2.09 2.19 1funJ1 GLU 40 HB3 0.02 -0.04 0.08 -0.04 1.99 2.00 1funJ1 GLU 40 HG2 0.01 -0.01 -0.06 -0.04 2.34 2.24 1funJ1 GLU 40 HG3 0.02 -0.01 -0.29 -0.04 2.34 2.01 1funJ1 GLY 41 H 0.02 0.45 0.28 -0.55 8.43 8.63 1funJ1 GLY 41 HA2 -0.05 -0.05 0.25 -0.51 4.01 3.65 1funJ1 GLY 41 HA3 -0.11 0.23 0.97 -0.51 4.01 4.59 1funJ1 LEU 42 H -0.16 0.10 0.14 -0.55 8.37 7.91 1funJ1 LEU 42 HA -0.09 0.29 0.85 -0.75 4.35 4.66 1funJ1 LEU 42 HB2 -0.08 -0.04 0.04 -0.04 1.64 1.52 1funJ1 LEU 42 HB3 -0.05 -0.04 -0.03 -0.04 1.64 1.48 1funJ1 LEU 42 HG -0.05 -0.04 -0.07 -0.04 1.64 1.44 1funJ1 LEU 42 HD13 -0.02 0.00 -0.06 -0.04 0.93 0.81 1funJ1 LEU 42 HD23 -0.03 0.01 -0.22 -0.04 0.89 0.61 1funJ1 HIS 43 H 0.03 0.27 0.21 -0.55 8.41 8.38 1funJ1 HIS 43 HA 0.06 0.25 0.43 -0.75 4.63 4.61 1funJ1 HIS 43 HB2 0.04 -0.09 0.02 -0.04 3.26 3.20 1funJ1 HIS 43 HB3 0.09 0.21 -0.00 -0.04 3.20 3.45 1funJ1 HIS 43 HD2 0.01 -0.02 -0.30 -0.04 6.97 6.61 1funJ1 HIS 43 HE1 0.03 -0.08 -0.04 -0.04 7.75 7.62 1funJ1 GLY 44 H 0.13 0.72 0.24 -0.55 8.43 8.97 1funJ1 GLY 44 HA2 -0.02 0.08 0.57 -0.51 4.01 4.13 1funJ1 GLY 44 HA3 -0.11 -0.01 0.34 -0.51 4.01 3.72 1funJ1 PHE 45 H -0.32 0.44 0.19 -0.55 8.34 8.10 1funJ1 PHE 45 HA -0.08 0.31 0.94 -0.75 4.62 5.04 1funJ1 PHE 45 HB2 -0.03 0.05 -0.29 -0.04 3.15 2.84 1funJ1 PHE 45 HB3 -0.07 0.01 -0.17 -0.04 3.06 2.79 1funJ1 PHE 45 HD2 0.00 -0.00 -0.15 -0.04 7.28 7.09 1funJ1 PHE 45 HE2 -0.02 -0.02 -0.22 -0.04 7.38 7.08 1funJ1 PHE 45 HZ -0.07 -0.01 -0.25 -0.04 7.32 6.95 1funJ1 HIS 46 H -0.11 0.46 0.24 -0.55 8.41 8.45 1funJ1 HIS 46 HA -0.08 0.20 0.93 -0.75 4.63 4.93 1funJ1 HIS 46 HB2 -0.31 0.01 -0.21 -0.04 3.26 2.71 1funJ1 HIS 46 HB3 -0.21 0.14 0.04 -0.04 3.20 3.12 1funJ1 HIS 46 HD2 -0.03 -0.09 -0.00 -0.04 6.97 6.80 1funJ1 HIS 46 HE1 -0.75 0.01 -0.13 -0.04 7.75 6.84 1funJ1 VAL 47 H 0.08 0.50 0.32 -0.55 8.24 8.60 1funJ1 VAL 47 HA 0.06 0.17 0.82 -0.75 4.13 4.44 1funJ1 VAL 47 HB 0.15 -0.10 0.24 -0.04 2.12 2.37 1funJ1 VAL 47 HG13 -0.02 0.03 -0.10 -0.04 0.97 0.83 1funJ1 VAL 47 HG23 0.07 -0.00 -0.04 -0.04 0.95 0.94 1funJ1 HIS 48 H 0.25 0.69 0.32 -0.55 8.41 9.13 1funJ1 HIS 48 HA 0.07 -0.07 0.85 -0.75 4.63 4.73 1funJ1 HIS 48 HB2 -0.01 -0.02 -0.01 -0.04 3.26 3.18 1funJ1 HIS 48 HB3 -0.05 0.17 -0.23 -0.04 3.20 3.05 1funJ1 HIS 48 HD2 0.17 0.10 -0.20 -0.04 6.97 6.99 1funJ1 HIS 48 HE1 0.15 -0.09 -0.13 -0.04 7.75 7.64 1funJ1 GLU 49 H -0.13 0.52 0.02 -0.55 8.60 8.46 1funJ1 GLU 49 HA -0.24 0.01 0.28 -0.75 4.29 3.59 1funJ1 GLU 49 HB2 -0.30 -0.02 -0.06 -0.04 2.09 1.66 1funJ1 GLU 49 HB3 -1.09 0.01 0.14 -0.04 1.99 1.01 1funJ1 GLU 49 HG2 -0.91 0.02 -0.24 -0.04 2.34 1.18 1funJ1 GLU 49 HG3 -0.19 -0.03 0.02 -0.04 2.34 2.10 1funJ1 PHE 50 H -0.33 0.71 0.21 -0.55 8.34 8.38 1funJ1 PHE 50 HA -0.06 0.28 1.13 -0.75 4.62 5.22 1funJ1 PHE 50 HB2 -0.02 0.05 0.01 -0.04 3.15 3.15 1funJ1 PHE 50 HB3 -0.03 -0.06 0.07 -0.04 3.06 3.00 1funJ1 PHE 50 HD2 -0.01 0.16 -0.13 -0.04 7.28 7.26 1funJ1 PHE 50 HE2 0.00 -0.02 -0.02 -0.04 7.38 7.30 1funJ1 PHE 50 HZ 0.01 -0.03 -0.01 -0.04 7.32 7.25 1funJ1 GLY 51 H 0.08 0.29 0.13 -0.55 8.43 8.38 1funJ1 GLY 51 HA2 -0.00 0.10 0.29 -0.51 4.01 3.88 1funJ1 GLY 51 HA3 -0.01 0.13 0.11 -0.51 4.01 3.73 1funJ1 ASP 52 H 0.10 0.33 -0.88 -0.55 8.40 7.40 1funJ1 ASP 52 HA -0.00 0.09 0.62 -0.75 4.63 4.58 1funJ1 ASP 52 HB2 -0.01 0.01 -0.05 -0.04 2.71 2.62 1funJ1 ASP 52 HB3 0.06 0.26 0.02 -0.04 2.70 2.99 1funJ1 ASN 53 H -0.01 0.25 -0.04 -0.55 8.53 8.19 1funJ1 ASN 53 HA -0.01 0.51 0.83 -0.75 4.76 5.33 1funJ1 ASN 53 HB2 -0.02 0.03 -0.02 -0.04 2.88 2.83 1funJ1 ASN 53 HB3 -0.02 -0.07 0.05 -0.04 2.79 2.70 1funJ1 ASN 53 HD21 -0.03 -0.04 -0.28 -0.04 7.03 6.63 1funJ1 ASN 53 HD22 -0.03 0.02 -0.15 -0.04 7.74 7.55 1funJ1 THR 54 H -0.02 0.12 -0.42 -0.55 8.28 7.41 1funJ1 THR 54 HA -0.02 0.10 0.37 -0.75 4.39 4.09 1funJ1 THR 54 HB -0.02 0.04 0.01 -0.04 4.32 4.30 1funJ1 THR 54 HG23 -0.02 0.00 0.00 -0.04 1.22 1.16 1funJ1 ALA 55 H -0.01 0.14 -0.26 -0.55 8.40 7.73 1funJ1 ALA 55 HA -0.01 0.21 0.72 -0.75 4.34 4.50 1funJ1 ALA 55 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.43 1funJ1 GLY 56 H -0.02 0.48 -0.80 -0.55 8.43 7.55 1funJ1 GLY 56 HA2 -0.02 0.17 0.22 -0.51 4.01 3.87 1funJ1 GLY 56 HA3 -0.03 -0.02 0.25 -0.51 4.01 3.70 1funJ1 CYS 57 H -0.05 0.15 0.12 -0.55 8.50 8.17 1funJ1 CYS 57 HA -0.08 0.11 0.30 -0.75 4.58 4.16 1funJ1 CYS 57 HB2 -0.09 -0.00 0.01 -0.04 2.97 2.85 1funJ1 CYS 57 HB3 -0.15 0.04 -0.05 -0.04 2.97 2.76 1funJ1 THR 58 H -0.04 0.13 -0.16 -0.55 8.28 7.66 1funJ1 THR 58 HA -0.04 0.04 0.37 -0.75 4.39 4.01 1funJ1 THR 58 HB -0.01 0.25 0.15 -0.04 4.32 4.67 1funJ1 THR 58 HG23 -0.00 -0.01 -0.11 -0.04 1.22 1.06 1funJ1 SER 59 H -0.01 0.32 -0.31 -0.55 8.46 7.91 1funJ1 SER 59 HA 0.04 -0.01 0.30 -0.75 4.49 4.07 1funJ1 SER 59 HB2 0.01 0.00 0.04 -0.04 3.95 3.97 1funJ1 SER 59 HB3 -0.00 -0.10 0.03 -0.04 3.93 3.82 1funJ1 ALA 60 H -0.01 0.32 -1.00 -0.55 8.40 7.16 1funJ1 ALA 60 HA 0.06 0.07 0.29 -0.75 4.34 4.01 1funJ1 ALA 60 HB3 -0.12 -0.03 0.05 -0.04 1.41 1.27 1funJ1 GLY 61 H 0.08 0.38 -0.23 -0.55 8.43 8.12 1funJ1 GLY 61 HA2 0.15 -0.03 0.26 -0.51 4.01 3.89 1funJ1 GLY 61 HA3 -0.06 0.05 0.62 -0.51 4.01 4.11 1funJ1 PRO 62 HA -0.14 0.06 0.45 -0.51 4.44 4.31 1funJ1 PRO 62 HB2 -0.21 0.05 0.15 -0.04 2.28 2.23 1funJ1 PRO 62 HB3 -0.11 -0.02 0.11 -0.04 2.02 1.96 1funJ1 PRO 62 HG2 -0.19 0.10 -0.14 -0.04 2.03 1.76 1funJ1 PRO 62 HG3 -0.11 0.03 0.05 -0.04 2.03 1.97 1funJ1 PRO 62 HD2 -0.38 0.09 0.24 -0.04 3.68 3.59 1funJ1 PRO 62 HD3 -0.00 0.10 0.17 -0.04 3.65 3.88 1funJ1 HIS 63 H -0.48 0.10 0.11 -0.55 8.41 7.59 1funJ1 HIS 63 HA -0.49 0.13 0.55 -0.75 4.63 4.07 1funJ1 HIS 63 HB2 -0.74 0.00 0.05 -0.04 3.26 2.54 1funJ1 HIS 63 HB3 -0.29 0.01 -0.02 -0.04 3.20 2.85 1funJ1 HIS 63 HD2 -1.35 0.07 -0.24 -0.04 6.97 5.41 1funJ1 HIS 63 HE1 -0.88 0.07 0.03 -0.04 7.75 6.93 1funJ1 PHE 64 H 0.09 0.79 0.37 -0.55 8.34 9.03 1funJ1 PHE 64 HA -0.15 0.01 0.39 -0.75 4.62 4.12 1funJ1 PHE 64 HB2 -0.08 0.17 -0.32 -0.04 3.15 2.88 1funJ1 PHE 64 HB3 -0.06 -0.08 0.10 -0.04 3.06 2.97 1funJ1 PHE 64 HD2 -0.07 -0.06 -0.07 -0.04 7.28 7.04 1funJ1 PHE 64 HE2 -0.00 0.04 -0.15 -0.04 7.38 7.23 1funJ1 PHE 64 HZ 0.05 0.12 -0.08 -0.04 7.32 7.36 1funJ1 ASN 65 H -0.04 0.17 0.13 -0.55 8.53 8.25 1funJ1 ASN 65 HA -0.24 -0.06 0.75 -0.75 4.76 4.45 1funJ1 ASN 65 HB2 -0.28 0.03 -0.24 -0.04 2.88 2.36 1funJ1 ASN 65 HB3 -0.16 0.10 0.11 -0.04 2.79 2.80 1funJ1 ASN 65 HD21 0.08 0.09 -0.03 -0.04 7.03 7.12 1funJ1 ASN 65 HD22 -0.05 0.01 0.04 -0.04 7.74 7.71 1funJ1 PRO 66 HA -0.03 0.10 0.39 -0.51 4.44 4.39 1funJ1 PRO 66 HB2 -0.01 0.05 0.04 -0.04 2.28 2.32 1funJ1 PRO 66 HB3 0.01 0.09 0.14 -0.04 2.02 2.22 1funJ1 PRO 66 HG2 -0.49 0.00 0.06 -0.04 2.03 1.55 1funJ1 PRO 66 HG3 -0.64 0.17 0.06 -0.04 2.03 1.59 1funJ1 PRO 66 HD2 -0.81 0.03 -0.00 -0.04 3.68 2.85 1funJ1 PRO 66 HD3 -1.26 0.14 0.01 -0.04 3.65 2.50 1funJ1 LEU 67 H -0.13 0.03 -0.31 -0.55 8.37 7.41 1funJ1 LEU 67 HA -0.01 0.23 0.80 -0.75 4.35 4.61 1funJ1 LEU 67 HB2 -0.04 -0.00 0.00 -0.04 1.64 1.56 1funJ1 LEU 67 HB3 -0.01 0.03 0.13 -0.04 1.64 1.75 1funJ1 LEU 67 HG -0.12 -0.12 -0.06 -0.04 1.64 1.30 1funJ1 LEU 67 HD13 -0.10 0.01 0.01 -0.04 0.93 0.81 1funJ1 LEU 67 HD23 0.07 0.02 -0.04 -0.04 0.89 0.90 1funJ1 SER 68 H -0.02 0.40 -0.15 -0.55 8.46 8.14 1funJ1 SER 68 HA 0.01 0.05 0.32 -0.75 4.49 4.12 1funJ1 SER 68 HB2 0.00 0.19 -0.03 -0.04 3.95 4.07 1funJ1 SER 68 HB3 0.01 -0.05 0.20 -0.04 3.93 4.05 1funJ1 ARG 69 H 0.03 -0.06 -0.19 -0.55 8.46 7.70 1funJ1 ARG 69 HA -0.00 0.19 0.74 -0.75 4.34 4.51 1funJ1 ARG 69 HB2 -0.04 0.16 -0.04 -0.04 1.90 1.93 1funJ1 ARG 69 HB3 -0.05 -0.12 0.10 -0.04 1.80 1.69 1funJ1 ARG 69 HG2 -0.02 0.14 -0.30 -0.04 1.67 1.46 1funJ1 ARG 69 HG3 -0.03 -0.14 -0.12 -0.04 1.67 1.34 1funJ1 ARG 69 HD2 -0.03 -0.07 0.01 -0.04 3.22 3.08 1funJ1 ARG 69 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.14 1funJ1 LYS 70 H -0.06 0.05 0.06 -0.55 8.42 7.92 1funJ1 LYS 70 HA 0.01 0.19 0.70 -0.75 4.32 4.47 1funJ1 LYS 70 HB2 -0.07 -0.02 -0.02 -0.04 1.87 1.72 1funJ1 LYS 70 HB3 -0.04 0.01 0.15 -0.04 1.79 1.88 1funJ1 LYS 70 HG2 0.01 0.02 0.06 -0.04 1.46 1.51 1funJ1 LYS 70 HG3 -0.01 -0.02 0.02 -0.04 1.46 1.41 1funJ1 LYS 70 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.63 1funJ1 LYS 70 HD3 -0.01 0.01 0.04 -0.04 1.68 1.68 1funJ1 LYS 70 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 1funJ1 LYS 70 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 1funJ1 HIS 71 H -0.01 0.33 0.16 -0.55 8.41 8.35 1funJ1 HIS 71 HA -0.77 -0.02 0.45 -0.75 4.63 3.53 1funJ1 HIS 71 HB2 0.16 0.16 -0.32 -0.04 3.26 3.22 1funJ1 HIS 71 HB3 -0.03 -0.08 -0.16 -0.04 3.20 2.89 1funJ1 HIS 71 HD2 0.02 0.02 -0.17 -0.04 6.97 6.80 1funJ1 HIS 71 HE1 -0.18 -0.03 -0.04 -0.04 7.75 7.46 1funJ1 GLY 72 H -0.62 0.19 0.22 -0.55 8.43 7.66 1funJ1 GLY 72 HA2 -0.28 0.25 0.29 -0.51 4.01 3.76 1funJ1 GLY 72 HA3 -0.22 0.28 0.42 -0.51 4.01 3.99 1funJ1 GLY 73 H -0.13 0.17 0.19 -0.55 8.43 8.11 1funJ1 GLY 73 HA2 -0.10 0.06 0.66 -0.51 4.01 4.12 1funJ1 GLY 73 HA3 -0.07 -0.00 0.37 -0.51 4.01 3.80 1funJ1 PRO 74 HA -0.00 0.27 0.42 -0.51 4.44 4.62 1funJ1 PRO 74 HB2 0.02 0.03 0.02 -0.04 2.28 2.31 1funJ1 PRO 74 HB3 0.04 0.11 0.09 -0.04 2.02 2.21 1funJ1 PRO 74 HG2 0.00 -0.04 0.08 -0.04 2.03 2.03 1funJ1 PRO 74 HG3 0.02 0.14 0.02 -0.04 2.03 2.17 1funJ1 PRO 74 HD2 -0.01 -0.00 0.21 -0.04 3.68 3.84 1funJ1 PRO 74 HD3 0.02 0.08 -0.05 -0.04 3.65 3.65 1funJ1 LYS 75 H -0.02 -0.02 -0.33 -0.55 8.42 7.50 1funJ1 LYS 75 HA -0.01 0.22 0.57 -0.75 4.32 4.35 1funJ1 LYS 75 HB2 -0.02 -0.04 -0.04 -0.04 1.87 1.73 1funJ1 LYS 75 HB3 -0.01 0.01 0.10 -0.04 1.79 1.85 1funJ1 LYS 75 HG2 -0.01 0.00 -0.00 -0.04 1.46 1.42 1funJ1 LYS 75 HG3 -0.00 0.06 -0.09 -0.04 1.46 1.38 1funJ1 LYS 75 HD2 -0.01 -0.10 0.03 -0.04 1.69 1.57 1funJ1 LYS 75 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.61 1funJ1 LYS 75 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.95 1funJ1 LYS 75 HE3 -0.01 0.00 0.01 -0.04 2.99 2.96 1funJ1 ASP 76 H -0.05 0.38 -0.42 -0.55 8.40 7.76 1funJ1 ASP 76 HA -0.04 0.05 0.57 -0.75 4.63 4.46 1funJ1 ASP 76 HB2 -0.09 0.20 -0.09 -0.04 2.71 2.69 1funJ1 ASP 76 HB3 -0.06 -0.08 0.03 -0.04 2.70 2.55 1funJ1 GLU 77 H -0.03 0.06 0.13 -0.55 8.60 8.21 1funJ1 GLU 77 HA -0.02 0.11 0.42 -0.75 4.29 4.04 1funJ1 GLU 77 HB2 -0.03 -0.09 0.18 -0.04 2.09 2.11 1funJ1 GLU 77 HB3 -0.02 0.02 -0.04 -0.04 1.99 1.91 1funJ1 GLU 77 HG2 -0.01 0.01 0.04 -0.04 2.34 2.34 1funJ1 GLU 77 HG3 -0.01 0.04 0.05 -0.04 2.34 2.38 1funJ1 GLU 78 H -0.05 -0.01 -0.08 -0.55 8.60 7.92 1funJ1 GLU 78 HA -0.06 0.13 0.60 -0.75 4.29 4.21 1funJ1 GLU 78 HB2 -0.04 -0.03 0.03 -0.04 2.09 2.01 1funJ1 GLU 78 HB3 -0.06 -0.04 0.11 -0.04 1.99 1.96 1funJ1 GLU 78 HG2 -0.06 -0.01 -0.09 -0.04 2.34 2.14 1funJ1 GLU 78 HG3 -0.09 0.17 -0.29 -0.04 2.34 2.09 1funJ1 ARG 79 H -0.10 0.38 0.19 -0.55 8.46 8.39 1funJ1 ARG 79 HA -0.26 0.04 0.35 -0.75 4.34 3.72 1funJ1 ARG 79 HB2 -0.15 -0.11 0.02 -0.04 1.90 1.62 1funJ1 ARG 79 HB3 -0.12 0.04 -0.44 -0.04 1.80 1.24 1funJ1 ARG 79 HG2 -0.06 0.13 -0.29 -0.04 1.67 1.41 1funJ1 ARG 79 HG3 -0.07 -0.01 -0.49 -0.04 1.67 1.06 1funJ1 ARG 79 HD2 -0.04 -0.05 -0.11 -0.04 3.22 2.97 1funJ1 ARG 79 HD3 -0.05 0.10 -0.12 -0.04 3.22 3.11 1funJ1 HIS 80 H -0.18 0.02 0.15 -0.55 8.41 7.86 1funJ1 HIS 80 HA -0.10 0.07 0.70 -0.75 4.63 4.54 1funJ1 HIS 80 HB2 -0.03 -0.15 0.03 -0.04 3.26 3.08 1funJ1 HIS 80 HB3 -0.07 0.27 0.01 -0.04 3.20 3.36 1funJ1 HIS 80 HD2 0.29 -0.07 -0.04 -0.04 6.97 7.10 1funJ1 HIS 80 HE1 0.00 0.11 -0.04 -0.04 7.75 7.78 1funJ1 VAL 81 H -0.22 0.10 0.19 -0.55 8.24 7.75 1funJ1 VAL 81 HA -0.16 0.09 0.25 -0.75 4.13 3.56 1funJ1 VAL 81 HB -0.86 0.01 -0.01 -0.04 2.12 1.22 1funJ1 VAL 81 HG13 -0.20 0.01 -0.16 -0.04 0.97 0.57 1funJ1 VAL 81 HG23 -0.77 -0.01 0.02 -0.04 0.95 0.16 1funJ1 GLY 82 H -0.03 0.29 -0.32 -0.55 8.43 7.82 1funJ1 GLY 82 HA2 0.12 0.10 0.54 -0.51 4.01 4.26 1funJ1 GLY 82 HA3 0.08 0.18 0.44 -0.51 4.01 4.19 1funJ1 ASP 83 H 0.04 0.49 -0.26 -0.55 8.40 8.12 1funJ1 ASP 83 HA 0.13 -0.04 0.52 -0.75 4.63 4.48 1funJ1 ASP 83 HB2 -0.02 0.17 0.14 -0.04 2.71 2.96 1funJ1 ASP 83 HB3 -0.01 0.07 0.10 -0.04 2.70 2.82 1funJ1 LEU 84 H 0.16 0.35 0.50 -0.55 8.37 8.83 1funJ1 LEU 84 HA 0.12 0.14 0.83 -0.75 4.35 4.68 1funJ1 LEU 84 HB2 0.26 0.33 0.15 -0.04 1.64 2.34 1funJ1 LEU 84 HB3 0.33 -0.08 0.12 -0.04 1.64 1.97 1funJ1 LEU 84 HG 0.13 0.06 -0.13 -0.04 1.64 1.67 1funJ1 LEU 84 HD13 0.19 -0.02 -0.13 -0.04 0.93 0.93 1funJ1 LEU 84 HD23 0.15 -0.00 -0.06 -0.04 0.89 0.93 1funJ1 GLY 85 H 0.15 -0.01 -0.10 -0.55 8.43 7.92 1funJ1 GLY 85 HA2 0.06 -0.07 0.35 -0.51 4.01 3.84 1funJ1 GLY 85 HA3 0.05 0.12 0.69 -0.51 4.01 4.35 1funJ1 ASN 86 H 0.01 0.20 0.27 -0.55 8.53 8.47 1funJ1 ASN 86 HA 0.03 0.30 0.93 -0.75 4.76 5.27 1funJ1 ASN 86 HB2 -0.00 -0.00 0.02 -0.04 2.88 2.85 1funJ1 ASN 86 HB3 -0.01 -0.02 -0.04 -0.04 2.79 2.68 1funJ1 ASN 86 HD21 0.02 0.38 -0.01 -0.04 7.03 7.38 1funJ1 ASN 86 HD22 0.00 -0.00 -0.05 -0.04 7.74 7.65 1funJ1 VAL 87 H 0.00 0.42 0.26 -0.55 8.24 8.37 1funJ1 VAL 87 HA -0.12 0.14 0.73 -0.75 4.13 4.13 1funJ1 VAL 87 HB -0.21 -0.03 -0.03 -0.04 2.12 1.81 1funJ1 VAL 87 HG13 -0.70 0.01 -0.21 -0.04 0.97 0.02 1funJ1 VAL 87 HG23 -0.08 0.04 -0.10 -0.04 0.95 0.76 1funJ1 THR 88 H -0.05 0.15 0.09 -0.55 8.28 7.93 1funJ1 THR 88 HA 0.00 0.35 0.93 -0.75 4.39 4.92 1funJ1 THR 88 HB -0.02 -0.02 0.04 -0.04 4.32 4.28 1funJ1 THR 88 HG23 -0.01 -0.01 -0.19 -0.04 1.22 0.97 1funJ1 ALA 89 H 0.06 0.75 0.27 -0.55 8.40 8.94 1funJ1 ALA 89 HA 0.04 0.09 0.52 -0.75 4.34 4.23 1funJ1 ALA 89 HB3 0.14 0.06 -0.21 -0.04 1.41 1.35 1funJ1 ASP 90 H 0.02 0.38 -0.12 -0.55 8.40 8.13 1funJ1 ASP 90 HA 0.01 0.11 0.31 -0.75 4.63 4.31 1funJ1 ASP 90 HB2 0.01 -0.10 0.16 -0.04 2.71 2.73 1funJ1 ASP 90 HB3 0.00 0.12 0.09 -0.04 2.70 2.88 1funJ1 LYS 91 H 0.01 0.16 0.13 -0.55 8.42 8.17 1funJ1 LYS 91 HA 0.01 0.08 0.40 -0.75 4.32 4.06 1funJ1 LYS 91 HB2 0.01 0.03 0.15 -0.04 1.87 2.01 1funJ1 LYS 91 HB3 0.01 -0.04 0.12 -0.04 1.79 1.83 1funJ1 LYS 91 HG2 0.01 0.01 -0.01 -0.04 1.46 1.42 1funJ1 LYS 91 HG3 0.01 0.03 -0.29 -0.04 1.46 1.17 1funJ1 LYS 91 HD2 0.01 -0.01 0.14 -0.04 1.69 1.79 1funJ1 LYS 91 HD3 0.01 0.00 0.04 -0.04 1.68 1.69 1funJ1 LYS 91 HE2 0.01 0.01 0.06 -0.04 2.99 3.02 1funJ1 LYS 91 HE3 0.01 0.00 0.03 -0.04 2.99 2.99 1funJ1 ASP 92 H 0.01 0.00 -0.49 -0.55 8.40 7.38 1funJ1 ASP 92 HA 0.01 0.21 0.75 -0.75 4.63 4.85 1funJ1 ASP 92 HB2 0.01 -0.03 0.09 -0.04 2.71 2.74 1funJ1 ASP 92 HB3 0.01 0.05 0.14 -0.04 2.70 2.86 1funJ1 GLY 93 H 0.02 0.42 -0.59 -0.55 8.43 7.73 1funJ1 GLY 93 HA2 0.03 0.16 -0.05 -0.51 4.01 3.64 1funJ1 GLY 93 HA3 0.01 0.10 0.23 -0.51 4.01 3.83 1funJ1 VAL 94 H 0.01 -0.03 -0.56 -0.55 8.24 7.11 1funJ1 VAL 94 HA -0.00 0.25 1.11 -0.75 4.13 4.73 1funJ1 VAL 94 HB 0.00 -0.14 0.15 -0.04 2.12 2.09 1funJ1 VAL 94 HG13 0.00 0.03 -0.09 -0.04 0.97 0.87 1funJ1 VAL 94 HG23 0.00 0.12 0.08 -0.04 0.95 1.11 1funJ1 ALA 95 H -0.01 0.27 0.14 -0.55 8.40 8.26 1funJ1 ALA 95 HA -0.01 0.28 0.83 -0.75 4.34 4.68 1funJ1 ALA 95 HB3 -0.02 -0.03 -0.11 -0.04 1.41 1.21 1funJ1 ASP 96 H -0.02 0.23 0.16 -0.55 8.40 8.21 1funJ1 ASP 96 HA -0.01 0.19 1.05 -0.75 4.63 5.11 1funJ1 ASP 96 HB2 -0.01 -0.05 0.23 -0.04 2.71 2.84 1funJ1 ASP 96 HB3 0.01 0.05 0.21 -0.04 2.70 2.93 1funJ1 VAL 97 H -0.08 0.10 -0.30 -0.55 8.24 7.42 1funJ1 VAL 97 HA -0.15 -0.03 0.32 -0.75 4.13 3.52 1funJ1 VAL 97 HB -0.13 -0.04 -0.23 -0.04 2.12 1.68 1funJ1 VAL 97 HG13 -0.30 0.05 -0.27 -0.04 0.97 0.41 1funJ1 VAL 97 HG23 -0.41 -0.01 -0.19 -0.04 0.95 0.31 1funJ1 SER 98 H -0.09 0.20 0.09 -0.55 8.46 8.12 1funJ1 SER 98 HA 0.07 0.10 0.66 -0.75 4.49 4.57 1funJ1 SER 98 HB2 0.02 0.14 -0.03 -0.04 3.95 4.04 1funJ1 SER 98 HB3 -0.01 -0.06 0.15 -0.04 3.93 3.97 1funJ1 ILE 99 H 0.05 0.58 0.26 -0.55 8.25 8.59 1funJ1 ILE 99 HA 0.01 0.11 0.74 -0.75 4.18 4.29 1funJ1 ILE 99 HB 0.03 -0.00 0.04 -0.04 1.89 1.92 1funJ1 ILE 99 HG12 -0.02 0.04 0.14 -0.04 1.49 1.60 1funJ1 ILE 99 HG13 -0.08 -0.13 -0.53 -0.04 1.21 0.43 1funJ1 ILE 99 HG23 0.07 -0.00 -0.06 -0.04 0.93 0.89 1funJ1 ILE 99 HD13 -0.07 0.04 -0.04 -0.04 0.88 0.77 1funJ1 GLU 100 H 0.04 0.32 0.21 -0.55 8.60 8.62 1funJ1 GLU 100 HA 0.07 0.23 0.96 -0.75 4.29 4.79 1funJ1 GLU 100 HB2 0.03 0.01 -0.06 -0.04 2.09 2.02 1funJ1 GLU 100 HB3 0.02 -0.04 0.11 -0.04 1.99 2.04 1funJ1 GLU 100 HG2 0.03 -0.04 -0.12 -0.04 2.34 2.16 1funJ1 GLU 100 HG3 0.05 0.11 -0.16 -0.04 2.34 2.30 1funJ1 ASP 101 H 0.09 0.81 0.39 -0.55 8.40 9.14 1funJ1 ASP 101 HA 0.06 0.20 0.94 -0.75 4.63 5.08 1funJ1 ASP 101 HB2 0.10 0.01 -0.18 -0.04 2.71 2.60 1funJ1 ASP 101 HB3 0.12 -0.02 0.02 -0.04 2.70 2.78 1funJ1 SER 102 H 0.06 0.21 0.06 -0.55 8.46 8.24 1funJ1 SER 102 HA 0.08 0.25 0.77 -0.75 4.49 4.83 1funJ1 SER 102 HB2 0.04 0.06 0.10 -0.04 3.95 4.12 1funJ1 SER 102 HB3 0.05 -0.02 -0.11 -0.04 3.93 3.81 1funJ1 VAL 103 H 0.09 -0.09 0.11 -0.55 8.24 7.80 1funJ1 VAL 103 HA 0.10 0.14 0.65 -0.75 4.13 4.27 1funJ1 VAL 103 HB 0.04 -0.03 0.13 -0.04 2.12 2.22 1funJ1 VAL 103 HG13 -0.03 -0.00 -0.08 -0.04 0.97 0.81 1funJ1 VAL 103 HG23 0.03 -0.00 -0.10 -0.04 0.95 0.83 1funJ1 ILE 104 H 0.10 -0.07 0.15 -0.55 8.25 7.88 1funJ1 ILE 104 HA 0.16 0.16 0.49 -0.75 4.18 4.23 1funJ1 ILE 104 HB 0.17 0.02 0.07 -0.04 1.89 2.11 1funJ1 ILE 104 HG12 0.15 -0.16 -0.02 -0.04 1.49 1.43 1funJ1 ILE 104 HG13 0.18 0.02 -0.34 -0.04 1.21 1.03 1funJ1 ILE 104 HG23 0.14 0.01 0.06 -0.04 0.93 1.10 1funJ1 ILE 104 HD13 0.30 0.00 -0.14 -0.04 0.88 1.00 1funJ1 SER 105 H 0.17 0.50 0.28 -0.55 8.46 8.87 1funJ1 SER 105 HA 0.11 0.17 0.53 -0.75 4.49 4.55 1funJ1 SER 105 HB2 0.11 0.13 -0.28 -0.04 3.95 3.87 1funJ1 SER 105 HB3 0.12 0.00 -0.28 -0.04 3.93 3.73 1funJ1 LEU 106 H 0.07 0.31 0.08 -0.55 8.37 8.28 1funJ1 LEU 106 HA -0.02 -0.01 0.72 -0.75 4.35 4.30 1funJ1 LEU 106 HB2 0.05 0.31 -0.04 -0.04 1.64 1.92 1funJ1 LEU 106 HB3 0.01 0.01 -0.09 -0.04 1.64 1.54 1funJ1 LEU 106 HG 0.11 -0.03 -0.29 -0.04 1.64 1.39 1funJ1 LEU 106 HD13 0.13 -0.02 -0.52 -0.04 0.93 0.47 1funJ1 LEU 106 HD23 -0.04 -0.00 -0.31 -0.04 0.89 0.49 1funJ1 SER 107 H 0.05 0.09 -0.12 -0.55 8.46 7.93 1funJ1 SER 107 HA 0.02 0.18 0.56 -0.75 4.49 4.49 1funJ1 SER 107 HB2 0.02 0.01 -0.00 -0.04 3.95 3.94 1funJ1 SER 107 HB3 0.01 -0.18 0.20 -0.04 3.93 3.92 1funJ1 GLY 108 H 0.01 0.14 0.15 -0.55 8.43 8.18 1funJ1 GLY 108 HA2 -0.00 0.05 0.35 -0.51 4.01 3.90 1funJ1 GLY 108 HA3 -0.02 0.05 0.41 -0.51 4.01 3.95 1funJ1 ASP 109 H -0.08 0.15 0.16 -0.55 8.40 8.09 1funJ1 ASP 109 HA 0.08 0.22 0.72 -0.75 4.63 4.91 1funJ1 ASP 109 HB2 -0.09 0.02 0.05 -0.04 2.71 2.65 1funJ1 ASP 109 HB3 0.08 0.04 0.15 -0.04 2.70 2.93 1funJ1 HIS 110 H 0.10 0.19 -0.17 -0.55 8.41 7.99 1funJ1 HIS 110 HA 0.31 0.18 0.73 -0.75 4.63 5.11 1funJ1 HIS 110 HB2 0.07 0.05 -0.00 -0.04 3.26 3.34 1funJ1 HIS 110 HB3 0.09 -0.01 0.16 -0.04 3.20 3.40 1funJ1 HIS 110 HD2 -0.00 0.24 0.02 -0.04 6.97 7.18 1funJ1 HIS 110 HE1 -0.04 -0.02 -0.08 -0.04 7.75 7.56 1funJ1 SER 111 H 0.16 0.12 -0.47 -0.55 8.46 7.73 1funJ1 SER 111 HA 0.07 0.13 0.15 -0.75 4.49 4.09 1funJ1 SER 111 HB2 0.04 -0.06 -0.43 -0.04 3.95 3.45 1funJ1 SER 111 HB3 0.02 0.06 -0.07 -0.04 3.93 3.89 1funJ1 ILE 112 H 0.02 0.64 0.37 -0.55 8.25 8.73 1funJ1 ILE 112 HA -0.28 0.12 0.45 -0.75 4.18 3.71 1funJ1 ILE 112 HB -0.16 -0.08 0.01 -0.04 1.89 1.61 1funJ1 ILE 112 HG12 -0.06 0.33 0.09 -0.04 1.49 1.81 1funJ1 ILE 112 HG13 -0.25 -0.03 -0.29 -0.04 1.21 0.59 1funJ1 ILE 112 HG23 0.15 0.01 0.03 -0.04 0.93 1.08 1funJ1 ILE 112 HD13 -0.51 -0.04 -0.19 -0.04 0.88 0.10 1funJ1 ILE 113 H -0.10 -0.02 -0.55 -0.55 8.25 7.03 1funJ1 ILE 113 HA -0.16 -0.03 0.35 -0.75 4.18 3.58 1funJ1 ILE 113 HB -0.06 0.02 -0.04 -0.04 1.89 1.76 1funJ1 ILE 113 HG12 -0.13 -0.07 -0.09 -0.04 1.49 1.16 1funJ1 ILE 113 HG13 -0.08 -0.09 -0.01 -0.04 1.21 0.99 1funJ1 ILE 113 HG23 -0.06 -0.01 -0.10 -0.04 0.93 0.71 1funJ1 ILE 113 HD13 -0.03 0.02 0.04 -0.04 0.88 0.87 1funJ1 GLY 114 H -0.11 0.76 0.38 -0.55 8.43 8.91 1funJ1 GLY 114 HA2 -0.07 -0.01 0.39 -0.51 4.01 3.81 1funJ1 GLY 114 HA3 -0.07 0.02 0.53 -0.51 4.01 3.98 1funJ1 ARG 115 H -0.14 0.13 0.11 -0.55 8.46 8.00 1funJ1 ARG 115 HA -0.09 0.08 0.58 -0.75 4.34 4.16 1funJ1 ARG 115 HB2 -0.22 0.03 -0.02 -0.04 1.90 1.66 1funJ1 ARG 115 HB3 -0.20 0.19 0.01 -0.04 1.80 1.76 1funJ1 ARG 115 HG2 -0.23 0.05 -0.24 -0.04 1.67 1.21 1funJ1 ARG 115 HG3 -0.27 0.09 -0.71 -0.04 1.67 0.74 1funJ1 ARG 115 HD2 -0.87 -0.13 -0.08 -0.04 3.22 2.10 1funJ1 ARG 115 HD3 -0.74 0.07 0.01 -0.04 3.22 2.51 1funJ1 THR 116 H -0.05 0.41 -0.12 -0.55 8.28 7.97 1funJ1 THR 116 HA -0.05 0.29 1.12 -0.75 4.39 5.00 1funJ1 THR 116 HB -0.02 0.04 0.07 -0.04 4.32 4.36 1funJ1 THR 116 HG23 -0.07 -0.04 -0.20 -0.04 1.22 0.88 1funJ1 LEU 117 H -0.04 0.56 0.29 -0.55 8.37 8.63 1funJ1 LEU 117 HA -0.04 0.15 0.75 -0.75 4.35 4.46 1funJ1 LEU 117 HB2 -0.00 -0.00 -0.02 -0.04 1.64 1.57 1funJ1 LEU 117 HB3 -0.02 -0.04 0.04 -0.04 1.64 1.58 1funJ1 LEU 117 HG -0.25 0.01 -0.32 -0.04 1.64 1.03 1funJ1 LEU 117 HD13 -0.47 0.03 -0.20 -0.04 0.93 0.25 1funJ1 LEU 117 HD23 0.15 -0.02 -0.21 -0.04 0.89 0.78 1funJ1 VAL 118 H -0.02 0.68 0.33 -0.55 8.24 8.68 1funJ1 VAL 118 HA -0.05 0.26 1.01 -0.75 4.13 4.58 1funJ1 VAL 118 HB 0.24 -0.01 0.01 -0.04 2.12 2.32 1funJ1 VAL 118 HG13 -0.30 -0.01 -0.16 -0.04 0.97 0.46 1funJ1 VAL 118 HG23 -0.35 0.00 -0.29 -0.04 0.95 0.27 1funJ1 VAL 119 H -0.00 0.37 0.27 -0.55 8.24 8.33 1funJ1 VAL 119 HA 0.24 0.34 0.96 -0.75 4.13 4.92 1funJ1 VAL 119 HB 0.24 -0.04 -0.10 -0.04 2.12 2.17 1funJ1 VAL 119 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.84 1funJ1 VAL 119 HG23 0.14 0.05 -0.10 -0.04 0.95 1.00 1funJ1 HIS 120 H 0.34 0.63 0.12 -0.55 8.41 8.95 1funJ1 HIS 120 HA 0.09 0.15 1.15 -0.75 4.63 5.26 1funJ1 HIS 120 HB2 0.15 -0.09 0.04 -0.04 3.26 3.33 1funJ1 HIS 120 HB3 0.14 0.07 -0.06 -0.04 3.20 3.31 1funJ1 HIS 120 HD2 0.12 0.08 -0.48 -0.04 6.97 6.64 1funJ1 HIS 120 HE1 0.33 -0.05 -0.16 -0.04 7.75 7.83 1funJ1 GLU 121 H 0.21 0.47 0.12 -0.55 8.60 8.86 1funJ1 GLU 121 HA 0.15 0.04 0.36 -0.75 4.29 4.07 1funJ1 GLU 121 HB2 0.09 -0.04 0.08 -0.04 2.09 2.18 1funJ1 GLU 121 HB3 0.13 -0.11 0.19 -0.04 1.99 2.16 1funJ1 GLU 121 HG2 0.10 0.05 -0.14 -0.04 2.34 2.31 1funJ1 GLU 121 HG3 0.08 0.02 0.03 -0.04 2.34 2.42 1funJ1 LYS 122 H 0.19 0.63 0.13 -0.55 8.42 8.81 1funJ1 LYS 122 HA 0.06 0.26 0.94 -0.75 4.32 4.83 1funJ1 LYS 122 HB2 0.08 0.06 -0.12 -0.04 1.87 1.85 1funJ1 LYS 122 HB3 0.04 -0.09 0.12 -0.04 1.79 1.82 1funJ1 LYS 122 HG2 0.06 0.08 -0.13 -0.04 1.46 1.43 1funJ1 LYS 122 HG3 0.08 -0.14 -0.19 -0.04 1.46 1.17 1funJ1 LYS 122 HD2 0.03 0.01 -0.01 -0.04 1.69 1.68 1funJ1 LYS 122 HD3 0.04 -0.04 -0.05 -0.04 1.68 1.59 1funJ1 LYS 122 HE2 0.06 -0.15 -0.10 -0.04 2.99 2.75 1funJ1 LYS 122 HE3 0.06 0.32 -0.05 -0.04 2.99 3.27 1funJ1 ALA 123 H -0.00 0.11 0.08 -0.55 8.40 8.04 1funJ1 ALA 123 HA 0.00 -0.02 0.31 -0.75 4.34 3.88 1funJ1 ALA 123 HB3 -0.03 0.02 -0.04 -0.04 1.41 1.32 1funJ1 ASP 124 H 0.05 0.11 0.01 -0.55 8.40 8.02 1funJ1 ASP 124 HA 0.13 0.09 0.41 -0.75 4.63 4.51 1funJ1 ASP 124 HB2 0.14 0.04 0.15 -0.04 2.71 2.99 1funJ1 ASP 124 HB3 0.09 -0.02 0.02 -0.04 2.70 2.75 1funJ1 ASP 125 H 0.11 0.67 0.27 -0.55 8.40 8.90 1funJ1 ASP 125 HA 0.03 0.22 0.61 -0.75 4.63 4.73 1funJ1 ASP 125 HB2 0.03 0.02 0.05 -0.04 2.71 2.77 1funJ1 ASP 125 HB3 0.04 0.16 0.03 -0.04 2.70 2.89 1funJ1 LEU 126 H 0.06 0.08 -0.62 -0.55 8.37 7.35 1funJ1 LEU 126 HA -0.16 0.09 -0.02 -0.75 4.35 3.50 1funJ1 LEU 126 HB2 -0.04 0.12 -0.19 -0.04 1.64 1.49 1funJ1 LEU 126 HB3 -0.07 -0.09 0.09 -0.04 1.64 1.52 1funJ1 LEU 126 HG -0.00 0.07 -0.33 -0.04 1.64 1.33 1funJ1 LEU 126 HD13 -0.02 -0.00 -0.04 -0.04 0.93 0.83 1funJ1 LEU 126 HD23 -0.00 -0.03 -0.07 -0.04 0.89 0.75 1funJ1 GLY 127 H 0.05 -0.05 -0.66 -0.55 8.43 7.22 1funJ1 GLY 127 HA2 0.05 0.11 0.10 -0.51 4.01 3.77 1funJ1 GLY 127 HA3 -0.06 0.33 0.58 -0.51 4.01 4.35 1funJ1 LYS 128 H 0.00 0.60 -0.12 -0.55 8.42 8.35 1funJ1 LYS 128 HA -0.00 0.18 0.73 -0.75 4.32 4.46 1funJ1 LYS 128 HB2 -0.00 0.06 0.08 -0.04 1.87 1.96 1funJ1 LYS 128 HB3 -0.01 -0.01 0.14 -0.04 1.79 1.87 1funJ1 LYS 128 HG2 -0.02 0.02 -0.11 -0.04 1.46 1.31 1funJ1 LYS 128 HG3 -0.02 0.03 -0.26 -0.04 1.46 1.17 1funJ1 LYS 128 HD2 -0.01 0.01 -0.06 -0.04 1.69 1.59 1funJ1 LYS 128 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 1funJ1 LYS 128 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.90 1funJ1 LYS 128 HE3 -0.03 -0.00 -0.04 -0.04 2.99 2.87 1funJ1 GLY 129 H 0.02 0.05 -0.37 -0.55 8.43 7.58 1funJ1 GLY 129 HA2 0.02 0.21 0.53 -0.51 4.01 4.26 1funJ1 GLY 129 HA3 0.02 -0.11 0.23 -0.51 4.01 3.65 1funJ1 GLY 130 H 0.01 0.11 -0.08 -0.55 8.43 7.93 1funJ1 GLY 130 HA2 0.01 0.07 0.24 -0.51 4.01 3.82 1funJ1 GLY 130 HA3 0.01 0.23 0.58 -0.51 4.01 4.32 1funJ1 ASN 131 H 0.02 -0.02 -0.21 -0.55 8.53 7.76 1funJ1 ASN 131 HA 0.01 0.32 0.92 -0.75 4.76 5.25 1funJ1 ASN 131 HB2 0.01 -0.04 0.09 -0.04 2.88 2.91 1funJ1 ASN 131 HB3 0.01 0.17 -0.09 -0.04 2.79 2.85 1funJ1 ASN 131 HD21 0.02 0.01 -0.07 -0.04 7.03 6.95 1funJ1 ASN 131 HD22 0.01 0.12 -0.04 -0.04 7.74 7.79 1funJ1 GLU 132 H 0.01 0.24 0.13 -0.55 8.60 8.43 1funJ1 GLU 132 HA 0.01 0.15 0.30 -0.75 4.29 3.99 1funJ1 GLU 132 HB2 0.01 -0.03 0.07 -0.04 2.09 2.10 1funJ1 GLU 132 HB3 0.01 0.09 0.05 -0.04 1.99 2.09 1funJ1 GLU 132 HG2 0.01 0.06 0.07 -0.04 2.34 2.44 1funJ1 GLU 132 HG3 0.01 -0.05 0.15 -0.04 2.34 2.41 1funJ1 GLU 133 H 0.01 0.13 -0.17 -0.55 8.60 8.02 1funJ1 GLU 133 HA -0.00 0.12 0.37 -0.75 4.29 4.02 1funJ1 GLU 133 HB2 0.01 0.04 0.05 -0.04 2.09 2.15 1funJ1 GLU 133 HB3 0.01 -0.07 -0.07 -0.04 1.99 1.82 1funJ1 GLU 133 HG2 0.00 0.05 0.03 -0.04 2.34 2.38 1funJ1 GLU 133 HG3 0.01 0.08 0.01 -0.04 2.34 2.40 1funJ1 SER 134 H 0.03 0.32 -0.41 -0.55 8.46 7.85 1funJ1 SER 134 HA 0.07 -0.11 0.30 -0.75 4.49 3.99 1funJ1 SER 134 HB2 0.04 -0.03 0.01 -0.04 3.95 3.93 1funJ1 SER 134 HB3 0.03 0.28 0.03 -0.04 3.93 4.23 1funJ1 THR 135 H 0.04 0.43 -0.23 -0.55 8.28 7.97 1funJ1 THR 135 HA 0.10 0.22 0.78 -0.75 4.39 4.74 1funJ1 THR 135 HB 0.03 -0.03 0.23 -0.04 4.32 4.51 1funJ1 THR 135 HG23 0.01 0.02 0.01 -0.04 1.22 1.22 1funJ1 GLU 136 H 0.03 0.16 -0.45 -0.55 8.60 7.79 1funJ1 GLU 136 HA 0.07 0.25 0.92 -0.75 4.29 4.78 1funJ1 GLU 136 HB2 -0.03 -0.13 0.18 -0.04 2.09 2.07 1funJ1 GLU 136 HB3 -0.08 0.01 0.01 -0.04 1.99 1.90 1funJ1 GLU 136 HG2 -0.01 0.07 -0.01 -0.04 2.34 2.34 1funJ1 GLU 136 HG3 0.01 0.03 -0.24 -0.04 2.34 2.10 1funJ1 THR 137 H -0.08 0.36 0.29 -0.55 8.28 8.30 1funJ1 THR 137 HA -0.39 0.28 0.76 -0.75 4.39 4.29 1funJ1 THR 137 HB -0.06 0.03 0.03 -0.04 4.32 4.29 1funJ1 THR 137 HG23 -0.11 0.03 -0.04 -0.04 1.22 1.06 1funJ1 GLY 138 H -0.03 0.37 0.16 -0.55 8.43 8.39 1funJ1 GLY 138 HA2 0.24 0.14 0.34 -0.51 4.01 4.21 1funJ1 GLY 138 HA3 0.23 0.14 0.58 -0.51 4.01 4.45 1funJ1 ASN 139 H 0.01 0.07 -0.23 -0.55 8.53 7.83 1funJ1 ASN 139 HA 0.03 -0.02 0.17 -0.75 4.76 4.19 1funJ1 ASN 139 HB2 0.05 0.17 -0.15 -0.04 2.88 2.91 1funJ1 ASN 139 HB3 0.04 0.08 0.17 -0.04 2.79 3.04 1funJ1 ASN 139 HD21 0.03 -0.11 -0.16 -0.04 7.03 6.75 1funJ1 ASN 139 HD22 0.04 -0.02 -0.31 -0.04 7.74 7.41 1funJ1 ALA 140 H 0.03 0.11 -0.64 -0.55 8.40 7.36 1funJ1 ALA 140 HA 0.07 0.17 -0.15 -0.75 4.34 3.68 1funJ1 ALA 140 HB3 -0.13 0.01 -0.07 -0.04 1.41 1.18 1funJ1 GLY 141 H 0.11 -0.09 -0.40 -0.55 8.43 7.51 1funJ1 GLY 141 HA2 0.11 -0.00 0.20 -0.51 4.01 3.80 1funJ1 GLY 141 HA3 0.13 0.08 0.40 -0.51 4.01 4.11 1funJ1 SER 142 H 0.10 0.09 0.14 -0.55 8.46 8.24 1funJ1 SER 142 HA 0.04 0.03 0.28 -0.75 4.49 4.09 1funJ1 SER 142 HB2 0.03 0.05 -0.09 -0.04 3.95 3.89 1funJ1 SER 142 HB3 0.01 0.06 0.08 -0.04 3.93 4.04 1funJ1 ARG 143 H -0.07 0.11 0.13 -0.55 8.46 8.08 1funJ1 ARG 143 HA -0.39 0.20 0.63 -0.75 4.34 4.02 1funJ1 ARG 143 HB2 -0.14 -0.10 0.05 -0.04 1.90 1.67 1funJ1 ARG 143 HB3 -0.24 0.06 -0.01 -0.04 1.80 1.57 1funJ1 ARG 143 HG2 -0.46 0.07 -0.12 -0.04 1.67 1.11 1funJ1 ARG 143 HG3 -0.16 -0.09 -0.05 -0.04 1.67 1.33 1funJ1 ARG 143 HD2 -0.16 -0.14 -0.30 -0.04 3.22 2.58 1funJ1 ARG 143 HD3 -0.41 0.08 -0.11 -0.04 3.22 2.74 1funJ1 LEU 144 H -0.09 0.69 0.30 -0.55 8.37 8.73 1funJ1 LEU 144 HA -0.04 0.12 0.83 -0.75 4.35 4.51 1funJ1 LEU 144 HB2 -0.04 0.10 -0.08 -0.04 1.64 1.59 1funJ1 LEU 144 HB3 -0.04 -0.04 -0.10 -0.04 1.64 1.42 1funJ1 LEU 144 HG 0.01 -0.01 -0.42 -0.04 1.64 1.19 1funJ1 LEU 144 HD13 -0.06 0.02 -0.15 -0.04 0.93 0.69 1funJ1 LEU 144 HD23 0.00 -0.01 -0.17 -0.04 0.89 0.66 1funJ1 ALA 145 H -0.06 0.30 0.20 -0.55 8.40 8.29 1funJ1 ALA 145 HA -0.04 0.15 0.30 -0.75 4.34 4.00 1funJ1 ALA 145 HB3 -0.02 0.02 -0.38 -0.04 1.41 1.00 1funJ1 CYS 146 H -0.03 0.58 0.37 -0.55 8.50 8.87 1funJ1 CYS 146 HA -0.04 0.28 0.69 -0.75 4.58 4.76 1funJ1 CYS 146 HB2 -0.07 0.02 0.13 -0.04 2.97 3.01 1funJ1 CYS 146 HB3 -0.10 0.00 -0.06 -0.04 2.97 2.76 1funJ1 GLY 147 H -0.04 0.34 0.24 -0.55 8.43 8.43 1funJ1 GLY 147 HA2 -0.03 0.01 0.44 -0.51 4.01 3.93 1funJ1 GLY 147 HA3 -0.02 0.18 0.44 -0.51 4.01 4.10 1funJ1 VAL 148 H -0.03 0.12 0.16 -0.55 8.24 7.93 1funJ1 VAL 148 HA -0.05 0.47 0.75 -0.75 4.13 4.54 1funJ1 VAL 148 HB -0.03 -0.07 0.12 -0.04 2.12 2.10 1funJ1 VAL 148 HG13 -0.05 0.02 -0.20 -0.04 0.97 0.70 1funJ1 VAL 148 HG23 -0.02 -0.02 -0.06 -0.04 0.95 0.81 1funJ1 ILE 149 H -0.10 0.70 0.37 -0.55 8.25 8.66 1funJ1 ILE 149 HA -0.12 0.11 0.46 -0.75 4.18 3.88 1funJ1 ILE 149 HB -0.20 -0.05 0.22 -0.04 1.89 1.82 1funJ1 ILE 149 HG12 -0.28 -0.03 -0.15 -0.04 1.49 0.99 1funJ1 ILE 149 HG13 -0.12 0.06 -0.04 -0.04 1.21 1.07 1funJ1 ILE 149 HG23 -0.43 -0.03 -0.27 -0.04 0.93 0.16 1funJ1 ILE 149 HD13 -0.22 -0.00 -0.19 -0.04 0.88 0.42 1funJ1 GLY 150 H -0.07 0.54 0.42 -0.55 8.43 8.76 1funJ1 GLY 150 HA2 -0.07 0.11 1.05 -0.51 4.01 4.59 1funJ1 GLY 150 HA3 -0.05 0.06 0.35 -0.51 4.01 3.87 1funJ1 ILE 151 H -0.04 0.10 0.19 -0.55 8.25 7.94 1funJ1 ILE 151 HA -0.03 0.14 0.50 -0.75 4.18 4.04 1funJ1 ILE 151 HB -0.02 -0.05 0.11 -0.04 1.89 1.90 1funJ1 ILE 151 HG12 -0.02 0.13 0.12 -0.04 1.49 1.67 1funJ1 ILE 151 HG13 -0.04 -0.09 0.15 -0.04 1.21 1.19 1funJ1 ILE 151 HG23 -0.00 0.02 0.01 -0.04 0.93 0.92 1funJ1 ILE 151 HD13 -0.01 0.00 0.06 -0.04 0.88 0.89 1funJ1 ALA 152 H 0.00 0.35 0.11 -0.55 8.40 8.31 1funJ1 ALA 152 HA 0.00 0.12 0.55 -0.75 4.34 4.26 1funJ1 ALA 152 HB3 0.01 0.00 -0.13 -0.04 1.41 1.25 1funJ1 GLN 153 H 0.02 0.12 0.02 -0.55 8.47 8.09 1funJ1 GLN 153 HA 0.04 0.16 0.40 -0.75 4.36 4.21 1funJ1 GLN 153 HB2 0.02 0.07 -0.25 -0.04 2.15 1.94 1funJ1 GLN 153 HB3 0.02 0.01 0.00 -0.04 2.02 2.01 1funJ1 GLN 153 HG2 0.03 -0.01 0.05 -0.04 2.40 2.43 1funJ1 GLN 153 HG3 0.03 0.02 0.07 -0.04 2.39 2.48 1funJ1 GLN 153 HE21 0.02 0.00 -0.00 -0.04 6.97 6.94 1funJ1 GLN 153 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67