============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TRP 2 1.040 38.880 4.777 78.644 -99.200 -91.000 TRP6 2 1.020 37.247 6.489 78.696 -99.200 -91.000 PHE 15 1.000 40.107 11.704 77.899 -99.200 -91.000 PHE 17 1.000 41.459 19.017 77.796 -99.200 -91.000 PHE 20 1.000 34.873 26.108 81.648 -99.200 -91.000 PHE 26 1.000 38.501 15.213 75.093 -99.200 -91.000 HIS 39 0.900 25.879 3.886 75.259 -99.200 -91.000 HIS 40 0.900 22.839 10.084 74.312 -99.200 -91.000 TRP 47 1.040 41.891 25.919 85.563 -99.200 -91.000 TRP6 47 1.020 42.022 27.823 84.172 -99.200 -91.000 TRP 54 1.040 32.321 6.627 77.277 -99.200 -91.000 TRP6 54 1.020 30.735 7.633 75.851 -99.200 -91.000 TRP 55 1.040 25.745 4.350 83.590 -99.200 -91.000 TRP6 55 1.020 26.462 6.518 84.202 -99.200 -91.000 HIS 57 0.900 22.393 6.416 81.553 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1usoA1 ASP 2 HA 0.11 -0.03 0.12 -0.75 4.63 4.08 1usoA1 ASP 2 HB2 0.06 -0.02 0.10 -0.04 2.71 2.81 1usoA1 ASP 2 HB3 0.09 -0.02 0.05 -0.04 2.70 2.78 1usoA1 TRP 3 H 0.47 0.15 0.08 -0.55 7.97 8.12 1usoA1 TRP 3 HA 0.04 0.07 0.61 -0.75 4.62 4.58 1usoA1 TRP 3 HB2 0.10 -0.06 0.09 -0.04 3.23 3.33 1usoA1 TRP 3 HB3 0.12 0.02 0.01 -0.04 3.23 3.34 1usoA1 TRP 3 HD1 0.08 0.03 -0.10 -0.04 7.22 7.19 1usoA1 TRP 3 HE1 0.18 0.05 -0.09 -0.04 10.20 10.30 1usoA1 TRP 3 HE3 0.26 -0.06 -0.48 -0.04 7.59 7.27 1usoA1 TRP 3 HZ2 0.53 0.04 -0.00 -0.04 7.44 7.97 1usoA1 TRP 3 HZ3 0.35 0.13 -0.19 -0.04 7.13 7.37 1usoA1 TRP 3 HH2 0.62 -0.02 -0.07 -0.04 7.19 7.67 1usoA1 GLU 4 H 0.06 0.35 0.36 -0.55 8.60 8.82 1usoA1 GLU 4 HA 0.08 0.06 0.49 -0.75 4.29 4.17 1usoA1 GLU 4 HB2 0.05 0.00 0.12 -0.04 2.09 2.22 1usoA1 GLU 4 HB3 0.03 -0.03 0.06 -0.04 1.99 2.02 1usoA1 GLU 4 HG2 -0.01 0.03 0.08 -0.04 2.34 2.39 1usoA1 GLU 4 HG3 -0.07 0.05 0.19 -0.04 2.34 2.48 1usoA1 GLU 5 H 0.07 0.16 0.18 -0.55 8.60 8.47 1usoA1 GLU 5 HA 0.13 0.34 1.13 -0.75 4.29 5.13 1usoA1 GLU 5 HB2 0.09 0.04 -0.00 -0.04 2.09 2.18 1usoA1 GLU 5 HB3 0.06 -0.05 0.19 -0.04 1.99 2.14 1usoA1 GLU 5 HG2 0.04 0.04 -0.16 -0.04 2.34 2.22 1usoA1 GLU 5 HG3 0.08 0.01 -0.00 -0.04 2.34 2.38 1usoA1 ARG 6 H 0.07 0.56 0.25 -0.55 8.46 8.79 1usoA1 ARG 6 HA 0.01 0.13 0.83 -0.75 4.34 4.56 1usoA1 ARG 6 HB2 -0.00 0.05 -0.04 -0.04 1.90 1.86 1usoA1 ARG 6 HB3 -0.03 0.03 0.06 -0.04 1.80 1.82 1usoA1 ARG 6 HG2 0.01 0.01 -0.11 -0.04 1.67 1.54 1usoA1 ARG 6 HG3 0.05 -0.04 -0.22 -0.04 1.67 1.41 1usoA1 ARG 6 HD2 0.02 0.02 -0.13 -0.04 3.22 3.09 1usoA1 ARG 6 HD3 -0.00 0.02 -0.07 -0.04 3.22 3.13 1usoA1 GLU 7 H -0.04 0.15 0.10 -0.55 8.60 8.26 1usoA1 GLU 7 HA -0.07 0.14 0.70 -0.75 4.29 4.31 1usoA1 GLU 7 HB2 -0.03 0.02 -0.03 -0.04 2.09 2.01 1usoA1 GLU 7 HB3 -0.04 -0.08 0.02 -0.04 1.99 1.85 1usoA1 GLU 7 HG2 -0.01 0.00 -0.32 -0.04 2.34 1.97 1usoA1 GLU 7 HG3 -0.01 0.01 -0.07 -0.04 2.34 2.22 1usoA1 ASN 8 H -0.09 0.04 -0.06 -0.55 8.53 7.87 1usoA1 ASN 8 HA -0.11 -0.02 0.35 -0.75 4.76 4.23 1usoA1 ASN 8 HB2 -0.06 -0.07 -0.08 -0.04 2.88 2.63 1usoA1 ASN 8 HB3 -0.08 0.15 0.07 -0.04 2.79 2.89 1usoA1 ASN 8 HD21 -0.05 -0.02 0.01 -0.04 7.03 6.92 1usoA1 ASN 8 HD22 -0.06 0.03 0.07 -0.04 7.74 7.73 1usoA1 PRO 9 HA -0.18 -0.07 0.34 -0.51 4.44 4.03 1usoA1 PRO 9 HB2 -0.41 0.14 -0.16 -0.04 2.28 1.82 1usoA1 PRO 9 HB3 -0.27 0.03 0.02 -0.04 2.02 1.76 1usoA1 PRO 9 HG2 -1.40 0.03 -0.26 -0.04 2.03 0.37 1usoA1 PRO 9 HG3 -1.09 -0.01 -0.11 -0.04 2.03 0.79 1usoA1 PRO 9 HD2 -0.56 0.11 0.27 -0.04 3.68 3.46 1usoA1 PRO 9 HD3 -0.34 0.06 -0.05 -0.04 3.65 3.28 1usoA1 LYS 10 H -0.11 0.14 0.18 -0.55 8.42 8.07 1usoA1 LYS 10 HA -0.05 0.39 0.66 -0.75 4.32 4.56 1usoA1 LYS 10 HB2 -0.02 -0.03 0.23 -0.04 1.87 2.00 1usoA1 LYS 10 HB3 0.01 -0.18 0.20 -0.04 1.79 1.78 1usoA1 LYS 10 HG2 0.04 0.01 -0.05 -0.04 1.46 1.43 1usoA1 LYS 10 HG3 0.01 0.10 0.07 -0.04 1.46 1.60 1usoA1 LYS 10 HD2 0.04 -0.10 0.05 -0.04 1.69 1.64 1usoA1 LYS 10 HD3 0.03 0.03 0.00 -0.04 1.68 1.70 1usoA1 LYS 10 HE2 0.01 -0.03 0.08 -0.04 2.99 3.01 1usoA1 LYS 10 HE3 0.02 0.00 0.04 -0.04 2.99 3.00 1usoA1 ARG 11 H 0.02 0.54 0.31 -0.55 8.46 8.77 1usoA1 ARG 11 HA 0.23 0.05 0.59 -0.75 4.34 4.46 1usoA1 ARG 11 HB2 0.38 -0.01 -0.18 -0.04 1.90 2.04 1usoA1 ARG 11 HB3 -0.15 0.06 -0.48 -0.04 1.80 1.20 1usoA1 ARG 11 HG2 -0.12 0.12 -0.25 -0.04 1.67 1.38 1usoA1 ARG 11 HG3 0.06 -0.09 -0.34 -0.04 1.67 1.26 1usoA1 ARG 11 HD2 -0.09 -0.06 -0.25 -0.04 3.22 2.77 1usoA1 ARG 11 HD3 -0.73 0.07 -0.29 -0.04 3.22 2.23 1usoA1 LEU 12 H 0.36 0.59 0.33 -0.55 8.37 9.10 1usoA1 LEU 12 HA 0.31 0.35 0.90 -0.75 4.35 5.15 1usoA1 LEU 12 HB2 0.35 -0.09 0.17 -0.04 1.64 2.04 1usoA1 LEU 12 HB3 0.40 0.04 0.02 -0.04 1.64 2.06 1usoA1 LEU 12 HG 0.17 -0.07 -0.04 -0.04 1.64 1.66 1usoA1 LEU 12 HD13 -0.08 -0.00 -0.18 -0.04 0.93 0.63 1usoA1 LEU 12 HD23 0.16 0.03 -0.10 -0.04 0.89 0.94 1usoA1 VAL 13 H 0.38 0.72 0.32 -0.55 8.24 9.11 1usoA1 VAL 13 HA 0.41 0.43 1.20 -0.75 4.13 5.41 1usoA1 VAL 13 HB 0.10 -0.06 -0.03 -0.04 2.12 2.09 1usoA1 VAL 13 HG13 0.06 -0.00 -0.14 -0.04 0.97 0.84 1usoA1 VAL 13 HG23 0.15 0.01 -0.37 -0.04 0.95 0.70 1usoA1 LYS 14 H -0.02 0.54 0.37 -0.55 8.42 8.75 1usoA1 LYS 14 HA -0.44 0.06 0.70 -0.75 4.32 3.88 1usoA1 LYS 14 HB2 -1.98 0.02 -0.09 -0.04 1.87 -0.22 1usoA1 LYS 14 HB3 -1.86 -0.01 0.01 -0.04 1.79 -0.11 1usoA1 LYS 14 HG2 -1.48 0.05 -0.20 -0.04 1.46 -0.20 1usoA1 LYS 14 HG3 -0.85 -0.02 0.15 -0.04 1.46 0.69 1usoA1 LYS 14 HD2 -1.43 -0.00 -0.04 -0.04 1.69 0.18 1usoA1 LYS 14 HD3 -1.05 -0.01 -0.07 -0.04 1.68 0.51 1usoA1 LYS 14 HE2 -0.92 0.02 -0.04 -0.04 2.99 2.01 1usoA1 LYS 14 HE3 -0.55 0.00 0.01 -0.04 2.99 2.42 1usoA1 THR 15 H -0.41 0.20 0.21 -0.55 8.28 7.73 1usoA1 THR 15 HA -0.03 0.31 1.19 -0.75 4.39 5.10 1usoA1 THR 15 HB -0.06 0.04 -0.05 -0.04 4.32 4.20 1usoA1 THR 15 HG23 -0.05 -0.02 -0.11 -0.04 1.22 1.01 1usoA1 PHE 16 H 0.23 0.73 0.41 -0.55 8.34 9.15 1usoA1 PHE 16 HA -0.27 0.13 0.88 -0.75 4.62 4.61 1usoA1 PHE 16 HB2 -0.04 -0.05 0.15 -0.04 3.15 3.17 1usoA1 PHE 16 HB3 -0.57 0.05 0.04 -0.04 3.06 2.55 1usoA1 PHE 16 HD2 -0.10 0.07 -0.03 -0.04 7.28 7.17 1usoA1 PHE 16 HE2 0.06 0.02 -0.09 -0.04 7.38 7.32 1usoA1 PHE 16 HZ 0.29 -0.01 -0.16 -0.04 7.32 7.41 1usoA1 ALA 17 H -0.36 0.17 0.18 -0.55 8.40 7.84 1usoA1 ALA 17 HA -0.10 0.28 1.07 -0.75 4.34 4.84 1usoA1 ALA 17 HB3 -0.16 0.00 0.08 -0.04 1.41 1.28 1usoA1 PHE 18 H -0.02 0.59 0.22 -0.55 8.34 8.57 1usoA1 PHE 18 HA -0.12 0.22 0.77 -0.75 4.62 4.73 1usoA1 PHE 18 HB2 -0.22 -0.02 -0.06 -0.04 3.15 2.81 1usoA1 PHE 18 HB3 -0.18 -0.12 0.02 -0.04 3.06 2.74 1usoA1 PHE 18 HD2 -0.11 -0.03 -0.26 -0.04 7.28 6.84 1usoA1 PHE 18 HE2 -0.14 0.04 -0.14 -0.04 7.38 7.10 1usoA1 PHE 18 HZ -1.04 0.02 -0.10 -0.04 7.32 6.17 1usoA1 PRO 19 HA -0.08 0.18 0.60 -0.51 4.44 4.63 1usoA1 PRO 19 HB2 -0.02 0.01 0.08 -0.04 2.28 2.31 1usoA1 PRO 19 HB3 -0.02 0.07 0.11 -0.04 2.02 2.15 1usoA1 PRO 19 HG2 -0.05 -0.08 0.04 -0.04 2.03 1.90 1usoA1 PRO 19 HG3 -0.01 0.09 0.07 -0.04 2.03 2.14 1usoA1 PRO 19 HD2 0.11 0.07 0.22 -0.04 3.68 4.04 1usoA1 PRO 19 HD3 -0.03 0.22 0.15 -0.04 3.65 3.95 1usoA1 ASN 20 H -0.32 0.12 -0.18 -0.55 8.53 7.60 1usoA1 ASN 20 HA -2.57 0.25 0.61 -0.75 4.76 2.30 1usoA1 ASN 20 HB2 -0.40 -0.22 0.24 -0.04 2.88 2.46 1usoA1 ASN 20 HB3 -0.33 0.25 -0.05 -0.04 2.79 2.62 1usoA1 ASN 20 HD21 -0.04 0.06 -0.04 -0.04 7.03 6.97 1usoA1 ASN 20 HD22 -0.03 0.12 -0.07 -0.04 7.74 7.73 1usoA1 PHE 21 H -0.30 0.20 0.20 -0.55 8.34 7.89 1usoA1 PHE 21 HA -0.19 0.21 0.73 -0.75 4.62 4.61 1usoA1 PHE 21 HB2 0.34 0.02 0.07 -0.04 3.15 3.54 1usoA1 PHE 21 HB3 0.16 0.01 0.15 -0.04 3.06 3.34 1usoA1 PHE 21 HD2 0.08 -0.06 -0.26 -0.04 7.28 7.01 1usoA1 PHE 21 HE2 0.04 0.08 -0.13 -0.04 7.38 7.33 1usoA1 PHE 21 HZ 0.02 0.06 -0.06 -0.04 7.32 7.30 1usoA1 ARG 22 H 0.09 0.11 0.10 -0.55 8.46 8.20 1usoA1 ARG 22 HA -0.04 0.12 0.33 -0.75 4.34 4.00 1usoA1 ARG 22 HB2 0.01 0.09 0.04 -0.04 1.90 2.00 1usoA1 ARG 22 HB3 0.11 0.04 0.12 -0.04 1.80 2.03 1usoA1 ARG 22 HG2 0.01 -0.10 0.08 -0.04 1.67 1.63 1usoA1 ARG 22 HG3 -0.04 0.02 -0.05 -0.04 1.67 1.56 1usoA1 ARG 22 HD2 0.02 0.05 -0.02 -0.04 3.22 3.23 1usoA1 ARG 22 HD3 0.05 0.02 0.02 -0.04 3.22 3.27 1usoA1 GLU 23 H -0.18 0.02 -0.33 -0.55 8.60 7.57 1usoA1 GLU 23 HA -0.18 0.14 0.41 -0.75 4.29 3.90 1usoA1 GLU 23 HB2 -0.11 -0.10 -0.02 -0.04 2.09 1.82 1usoA1 GLU 23 HB3 -0.04 0.13 -0.02 -0.04 1.99 2.02 1usoA1 GLU 23 HG2 -0.03 0.09 -0.01 -0.04 2.34 2.35 1usoA1 GLU 23 HG3 -0.06 -0.11 -0.03 -0.04 2.34 2.10 1usoA1 ALA 24 H -0.47 0.11 -0.44 -0.55 8.40 7.05 1usoA1 ALA 24 HA -1.51 0.11 0.36 -0.75 4.34 2.54 1usoA1 ALA 24 HB3 -0.34 0.04 0.06 -0.04 1.41 1.13 1usoA1 LEU 25 H -0.57 0.50 -0.09 -0.55 8.37 7.66 1usoA1 LEU 25 HA -0.29 0.03 0.38 -0.75 4.35 3.72 1usoA1 LEU 25 HB2 -0.71 -0.01 0.05 -0.04 1.64 0.93 1usoA1 LEU 25 HB3 -0.29 0.08 0.08 -0.04 1.64 1.46 1usoA1 LEU 25 HG -0.11 0.01 -0.14 -0.04 1.64 1.36 1usoA1 LEU 25 HD13 -0.12 -0.01 0.01 -0.04 0.93 0.78 1usoA1 LEU 25 HD23 0.04 -0.00 -0.04 -0.04 0.89 0.84 1usoA1 ASP 26 H -0.25 0.44 -0.24 -0.55 8.40 7.80 1usoA1 ASP 26 HA -0.11 0.01 0.37 -0.75 4.63 4.15 1usoA1 ASP 26 HB2 -0.14 0.10 0.14 -0.04 2.71 2.77 1usoA1 ASP 26 HB3 -0.06 0.01 -0.01 -0.04 2.70 2.59 1usoA1 PHE 27 H -0.23 0.46 -0.26 -0.55 8.34 7.76 1usoA1 PHE 27 HA -0.12 0.06 0.44 -0.75 4.62 4.24 1usoA1 PHE 27 HB2 -0.26 0.04 0.09 -0.04 3.15 2.97 1usoA1 PHE 27 HB3 -0.46 0.10 0.13 -0.04 3.06 2.79 1usoA1 PHE 27 HD2 -0.02 0.01 -0.08 -0.04 7.28 7.15 1usoA1 PHE 27 HE2 -0.42 0.04 -0.10 -0.04 7.38 6.86 1usoA1 PHE 27 HZ -0.94 0.08 -0.09 -0.04 7.32 6.33 1usoA1 ALA 28 H -0.15 0.55 -0.11 -0.55 8.40 8.15 1usoA1 ALA 28 HA -0.24 0.01 0.38 -0.75 4.34 3.73 1usoA1 ALA 28 HB3 -0.11 0.02 0.06 -0.04 1.41 1.34 1usoA1 ASN 29 H -0.16 0.52 -0.36 -0.55 8.53 7.99 1usoA1 ASN 29 HA -0.10 -0.01 0.47 -0.75 4.76 4.37 1usoA1 ASN 29 HB2 -0.09 0.21 0.15 -0.04 2.88 3.11 1usoA1 ASN 29 HB3 -0.07 -0.06 0.02 -0.04 2.79 2.64 1usoA1 ASN 29 HD21 -0.06 -0.10 -0.09 -0.04 7.03 6.74 1usoA1 ASN 29 HD22 -0.08 -0.01 -0.05 -0.04 7.74 7.56 1usoA1 ARG 30 H -0.21 0.43 -0.16 -0.55 8.46 7.97 1usoA1 ARG 30 HA -0.10 0.01 0.53 -0.75 4.34 4.03 1usoA1 ARG 30 HB2 -0.34 0.16 0.18 -0.04 1.90 1.86 1usoA1 ARG 30 HB3 -0.13 -0.01 0.07 -0.04 1.80 1.69 1usoA1 ARG 30 HG2 -0.06 -0.07 0.04 -0.04 1.67 1.54 1usoA1 ARG 30 HG3 -0.08 0.19 0.10 -0.04 1.67 1.83 1usoA1 ARG 30 HD2 0.02 -0.06 -0.02 -0.04 3.22 3.13 1usoA1 ARG 30 HD3 0.06 0.03 0.01 -0.04 3.22 3.28 1usoA1 VAL 31 H -0.41 0.47 -0.13 -0.55 8.24 7.63 1usoA1 VAL 31 HA -0.10 0.06 0.43 -0.75 4.13 3.77 1usoA1 VAL 31 HB -0.23 0.10 0.12 -0.04 2.12 2.06 1usoA1 VAL 31 HG13 0.05 -0.02 -0.06 -0.04 0.97 0.90 1usoA1 VAL 31 HG23 -0.68 0.07 -0.01 -0.04 0.95 0.29 1usoA1 GLY 32 H -0.13 0.56 -0.15 -0.55 8.43 8.17 1usoA1 GLY 32 HA2 -0.02 0.00 0.40 -0.51 4.01 3.88 1usoA1 GLY 32 HA3 -0.05 0.05 0.32 -0.51 4.01 3.82 1usoA1 ALA 33 H -0.05 0.57 -0.19 -0.55 8.40 8.17 1usoA1 ALA 33 HA -0.01 -0.02 0.45 -0.75 4.34 4.01 1usoA1 ALA 33 HB3 -0.03 0.04 0.12 -0.04 1.41 1.49 1usoA1 LEU 34 H -0.01 0.50 -0.21 -0.55 8.37 8.10 1usoA1 LEU 34 HA -0.01 -0.00 0.43 -0.75 4.35 4.01 1usoA1 LEU 34 HB2 0.00 0.04 0.11 -0.04 1.64 1.75 1usoA1 LEU 34 HB3 0.07 0.20 0.19 -0.04 1.64 2.06 1usoA1 LEU 34 HG 0.00 -0.03 -0.24 -0.04 1.64 1.33 1usoA1 LEU 34 HD13 -0.05 -0.02 0.00 -0.04 0.93 0.83 1usoA1 LEU 34 HD23 0.05 0.01 -0.13 -0.04 0.89 0.78 1usoA1 ALA 35 H 0.08 0.52 -0.17 -0.55 8.40 8.29 1usoA1 ALA 35 HA 0.10 0.06 0.49 -0.75 4.34 4.23 1usoA1 ALA 35 HB3 0.12 0.02 0.17 -0.04 1.41 1.68 1usoA1 GLU 36 H 0.03 0.54 -0.14 -0.55 8.60 8.48 1usoA1 GLU 36 HA 0.07 -0.01 0.45 -0.75 4.29 4.04 1usoA1 GLU 36 HB2 0.02 0.10 0.18 -0.04 2.09 2.34 1usoA1 GLU 36 HB3 0.03 -0.06 0.05 -0.04 1.99 1.97 1usoA1 GLU 36 HG2 0.08 -0.07 0.02 -0.04 2.34 2.33 1usoA1 GLU 36 HG3 0.07 0.18 0.09 -0.04 2.34 2.64 1usoA1 ARG 37 H -0.01 0.54 -0.12 -0.55 8.46 8.32 1usoA1 ARG 37 HA -0.01 0.01 0.41 -0.75 4.34 3.99 1usoA1 ARG 37 HB2 -0.02 0.10 0.14 -0.04 1.90 2.08 1usoA1 ARG 37 HB3 -0.02 -0.07 0.05 -0.04 1.80 1.71 1usoA1 ARG 37 HG2 -0.01 0.34 0.13 -0.04 1.67 2.09 1usoA1 ARG 37 HG3 -0.02 -0.06 0.01 -0.04 1.67 1.56 1usoA1 ARG 37 HD2 -0.01 -0.04 0.00 -0.04 3.22 3.13 1usoA1 ARG 37 HD3 -0.01 -0.03 0.03 -0.04 3.22 3.17 1usoA1 GLU 38 H -0.04 0.48 -0.18 -0.55 8.60 8.32 1usoA1 GLU 38 HA -0.06 0.06 0.55 -0.75 4.29 4.08 1usoA1 GLU 38 HB2 -0.07 0.09 0.10 -0.04 2.09 2.17 1usoA1 GLU 38 HB3 -0.11 -0.11 0.04 -0.04 1.99 1.77 1usoA1 GLU 38 HG2 -0.06 0.06 0.04 -0.04 2.34 2.33 1usoA1 GLU 38 HG3 -0.12 -0.05 -0.02 -0.04 2.34 2.10 1usoA1 ASN 39 H -0.08 0.31 -0.39 -0.55 8.53 7.82 1usoA1 ASN 39 HA -0.11 0.03 0.31 -0.75 4.76 4.22 1usoA1 ASN 39 HB2 -0.01 0.05 -0.11 -0.04 2.88 2.77 1usoA1 ASN 39 HB3 -0.02 0.12 0.15 -0.04 2.79 3.00 1usoA1 ASN 39 HD21 0.03 -0.07 0.06 -0.04 7.03 7.01 1usoA1 ASN 39 HD22 0.01 0.01 0.07 -0.04 7.74 7.79 1usoA1 HIS 40 H -0.27 0.53 -0.02 -0.55 8.41 8.11 1usoA1 HIS 40 HA -0.16 0.03 0.67 -0.75 4.63 4.41 1usoA1 HIS 40 HB2 -0.13 0.11 -0.22 -0.04 3.26 2.98 1usoA1 HIS 40 HB3 -0.14 -0.01 -0.03 -0.04 3.20 2.98 1usoA1 HIS 40 HD2 -0.09 0.01 -0.23 -0.04 6.97 6.62 1usoA1 HIS 40 HE1 0.04 -0.15 -0.02 -0.04 7.75 7.58 1usoA1 HIS 41 H -0.32 0.10 0.12 -0.55 8.41 7.77 1usoA1 HIS 41 HA 0.03 0.28 1.12 -0.75 4.63 5.30 1usoA1 HIS 41 HB2 -0.29 -0.05 0.07 -0.04 3.26 2.95 1usoA1 HIS 41 HB3 -0.17 0.11 0.04 -0.04 3.20 3.14 1usoA1 HIS 41 HD2 -0.05 0.03 -0.16 -0.04 6.97 6.74 1usoA1 HIS 41 HE1 -0.05 0.04 -0.14 -0.04 7.75 7.56 1usoA1 PRO 42 HA -0.54 0.21 0.80 -0.51 4.44 4.41 1usoA1 PRO 42 HB2 -0.92 -0.01 0.01 -0.04 2.28 1.32 1usoA1 PRO 42 HB3 -2.97 -0.02 -0.03 -0.04 2.02 -1.04 1usoA1 PRO 42 HG2 -0.36 -0.02 -0.17 -0.04 2.03 1.44 1usoA1 PRO 42 HG3 -0.57 0.05 -0.06 -0.04 2.03 1.41 1usoA1 PRO 42 HD2 -0.09 0.06 0.21 -0.04 3.68 3.82 1usoA1 PRO 42 HD3 -0.06 0.22 0.23 -0.04 3.65 4.00 1usoA1 ARG 43 H -0.23 0.50 0.34 -0.55 8.46 8.51 1usoA1 ARG 43 HA -0.08 0.14 0.84 -0.75 4.34 4.49 1usoA1 ARG 43 HB2 0.11 0.02 0.03 -0.04 1.90 2.03 1usoA1 ARG 43 HB3 0.24 -0.04 0.13 -0.04 1.80 2.09 1usoA1 ARG 43 HG2 0.10 -0.01 -0.25 -0.04 1.67 1.47 1usoA1 ARG 43 HG3 0.07 0.02 0.03 -0.04 1.67 1.75 1usoA1 ARG 43 HD2 0.15 -0.01 -0.06 -0.04 3.22 3.26 1usoA1 ARG 43 HD3 0.32 0.00 -0.04 -0.04 3.22 3.46 1usoA1 LEU 44 H -0.05 0.20 0.10 -0.55 8.37 8.08 1usoA1 LEU 44 HA -0.03 0.39 1.11 -0.75 4.35 5.07 1usoA1 LEU 44 HB2 -0.05 -0.04 0.07 -0.04 1.64 1.59 1usoA1 LEU 44 HB3 -0.04 -0.00 -0.03 -0.04 1.64 1.53 1usoA1 LEU 44 HG -0.16 -0.02 -0.25 -0.04 1.64 1.17 1usoA1 LEU 44 HD13 -0.10 -0.01 -0.04 -0.04 0.93 0.74 1usoA1 LEU 44 HD23 -0.14 0.02 -0.07 -0.04 0.89 0.66 1usoA1 THR 45 H 0.05 0.62 0.31 -0.55 8.28 8.71 1usoA1 THR 45 HA 0.05 0.16 0.93 -0.75 4.39 4.78 1usoA1 THR 45 HB 0.06 -0.09 0.16 -0.04 4.32 4.41 1usoA1 THR 45 HG23 0.06 0.01 -0.13 -0.04 1.22 1.12 1usoA1 VAL 46 H 0.05 0.22 0.13 -0.55 8.24 8.10 1usoA1 VAL 46 HA 0.02 0.32 1.10 -0.75 4.13 4.81 1usoA1 VAL 46 HB 0.01 -0.02 0.08 -0.04 2.12 2.14 1usoA1 VAL 46 HG13 -0.32 -0.01 -0.17 -0.04 0.97 0.42 1usoA1 VAL 46 HG23 -0.05 0.01 -0.17 -0.04 0.95 0.69 1usoA1 GLU 47 H 0.06 0.70 0.35 -0.55 8.60 9.16 1usoA1 GLU 47 HA 0.37 0.07 0.61 -0.75 4.29 4.59 1usoA1 GLU 47 HB2 0.21 -0.08 0.12 -0.04 2.09 2.31 1usoA1 GLU 47 HB3 0.15 0.06 -0.20 -0.04 1.99 1.97 1usoA1 GLU 47 HG2 0.12 0.09 -0.12 -0.04 2.34 2.39 1usoA1 GLU 47 HG3 0.17 0.18 -0.23 -0.04 2.34 2.42 1usoA1 TRP 48 H 0.47 0.13 0.12 -0.55 7.97 8.15 1usoA1 TRP 48 HA 0.27 -0.12 0.31 -0.75 4.62 4.33 1usoA1 TRP 48 HB2 0.12 -0.02 0.12 -0.04 3.23 3.41 1usoA1 TRP 48 HB3 0.09 0.04 0.13 -0.04 3.23 3.45 1usoA1 TRP 48 HD1 0.06 0.03 -0.26 -0.04 7.22 7.00 1usoA1 TRP 48 HE1 0.05 0.06 -0.07 -0.04 10.20 10.20 1usoA1 TRP 48 HE3 0.13 -0.01 0.06 -0.04 7.59 7.72 1usoA1 TRP 48 HZ2 0.05 0.12 0.11 -0.04 7.44 7.67 1usoA1 TRP 48 HZ3 0.07 -0.02 0.10 -0.04 7.13 7.25 1usoA1 TRP 48 HH2 0.05 0.03 0.10 -0.04 7.19 7.33 1usoA1 GLY 49 H -0.52 0.25 -0.05 -0.55 8.43 7.56 1usoA1 GLY 49 HA2 -0.23 0.11 0.37 -0.51 4.01 3.75 1usoA1 GLY 49 HA3 -0.11 0.07 0.37 -0.51 4.01 3.83 1usoA1 ARG 50 H 0.06 0.50 -0.18 -0.55 8.46 8.28 1usoA1 ARG 50 HA 0.21 0.24 0.77 -0.75 4.34 4.80 1usoA1 ARG 50 HB2 0.07 0.10 -0.36 -0.04 1.90 1.67 1usoA1 ARG 50 HB3 0.09 -0.07 -0.17 -0.04 1.80 1.61 1usoA1 ARG 50 HG2 0.08 -0.04 -0.29 -0.04 1.67 1.38 1usoA1 ARG 50 HG3 0.04 0.08 -0.08 -0.04 1.67 1.67 1usoA1 ARG 50 HD2 -0.00 -0.05 -0.13 -0.04 3.22 3.01 1usoA1 ARG 50 HD3 0.02 0.02 -0.11 -0.04 3.22 3.10 1usoA1 VAL 51 H 0.26 0.70 0.37 -0.55 8.24 9.02 1usoA1 VAL 51 HA 0.11 0.35 1.10 -0.75 4.13 4.94 1usoA1 VAL 51 HB 0.47 -0.03 0.16 -0.04 2.12 2.69 1usoA1 VAL 51 HG13 0.19 -0.01 -0.20 -0.04 0.97 0.90 1usoA1 VAL 51 HG23 0.05 -0.03 -0.08 -0.04 0.95 0.86 1usoA1 THR 52 H 0.10 0.58 0.35 -0.55 8.28 8.77 1usoA1 THR 52 HA 0.11 0.22 1.04 -0.75 4.39 5.01 1usoA1 THR 52 HB 0.07 -0.07 0.14 -0.04 4.32 4.42 1usoA1 THR 52 HG23 0.06 0.00 -0.17 -0.04 1.22 1.07 1usoA1 VAL 53 H 0.17 0.71 0.39 -0.55 8.24 8.96 1usoA1 VAL 53 HA 0.01 0.20 1.01 -0.75 4.13 4.60 1usoA1 VAL 53 HB 0.59 -0.00 0.13 -0.04 2.12 2.80 1usoA1 VAL 53 HG13 -0.12 -0.01 -0.15 -0.04 0.97 0.66 1usoA1 VAL 53 HG23 0.29 0.01 -0.16 -0.04 0.95 1.05 1usoA1 GLU 54 H -0.12 0.46 0.30 -0.55 8.60 8.69 1usoA1 GLU 54 HA 0.30 0.45 1.17 -0.75 4.29 5.46 1usoA1 GLU 54 HB2 0.33 -0.10 0.14 -0.04 2.09 2.43 1usoA1 GLU 54 HB3 0.42 0.02 -0.08 -0.04 1.99 2.32 1usoA1 GLU 54 HG2 0.17 0.02 -0.18 -0.04 2.34 2.30 1usoA1 GLU 54 HG3 0.13 -0.04 -0.39 -0.04 2.34 2.01 1usoA1 TRP 55 H 0.48 0.67 0.31 -0.55 7.97 8.89 1usoA1 TRP 55 HA 0.09 0.21 1.05 -0.75 4.62 5.22 1usoA1 TRP 55 HB2 0.04 -0.03 0.13 -0.04 3.23 3.33 1usoA1 TRP 55 HB3 0.08 -0.07 -0.02 -0.04 3.23 3.18 1usoA1 TRP 55 HD1 -0.45 0.02 -0.16 -0.04 7.22 6.59 1usoA1 TRP 55 HE1 0.04 0.05 -0.21 -0.04 10.20 10.04 1usoA1 TRP 55 HE3 -0.04 -0.01 -0.21 -0.04 7.59 7.29 1usoA1 TRP 55 HZ2 0.01 0.04 -0.08 -0.04 7.44 7.36 1usoA1 TRP 55 HZ3 -0.11 0.15 -0.34 -0.04 7.13 6.78 1usoA1 TRP 55 HH2 -0.05 0.06 -0.02 -0.04 7.19 7.13 1usoA1 TRP 56 H 0.17 0.43 0.21 -0.55 7.97 8.23 1usoA1 TRP 56 HA 0.20 -0.05 0.41 -0.75 4.62 4.43 1usoA1 TRP 56 HB2 0.07 0.12 -0.07 -0.04 3.23 3.32 1usoA1 TRP 56 HB3 0.10 0.04 -0.27 -0.04 3.23 3.06 1usoA1 TRP 56 HD1 -0.05 0.03 -0.54 -0.04 7.22 6.61 1usoA1 TRP 56 HE1 -0.52 -0.02 -0.19 -0.04 10.20 9.43 1usoA1 TRP 56 HE3 0.06 -0.09 -0.49 -0.04 7.59 7.03 1usoA1 TRP 56 HZ2 -0.24 -0.01 -0.09 -0.04 7.44 7.05 1usoA1 TRP 56 HZ3 0.00 -0.02 -0.13 -0.04 7.13 6.94 1usoA1 TRP 56 HH2 -0.01 -0.01 -0.08 -0.04 7.19 7.05 1usoA1 THR 57 H 0.37 0.77 0.31 -0.55 8.28 9.18 1usoA1 THR 57 HA 0.22 0.16 0.92 -0.75 4.39 4.94 1usoA1 THR 57 HB 0.20 0.07 0.17 -0.04 4.32 4.72 1usoA1 THR 57 HG23 0.18 -0.04 -0.04 -0.04 1.22 1.27 1usoA1 HIS 58 H 0.33 0.27 0.21 -0.55 8.41 8.68 1usoA1 HIS 58 HA 0.27 0.11 0.40 -0.75 4.63 4.66 1usoA1 HIS 58 HB2 -0.01 -0.03 0.16 -0.04 3.26 3.34 1usoA1 HIS 58 HB3 0.06 0.05 0.02 -0.04 3.20 3.29 1usoA1 HIS 58 HD2 0.03 -0.00 -0.00 -0.04 6.97 6.95 1usoA1 HIS 58 HE1 -1.24 0.14 0.01 -0.04 7.75 6.61 1usoA1 SER 59 H 0.16 0.10 -0.03 -0.55 8.46 8.14 1usoA1 SER 59 HA 0.10 0.11 0.36 -0.75 4.49 4.31 1usoA1 SER 59 HB2 0.07 0.05 0.07 -0.04 3.95 4.09 1usoA1 SER 59 HB3 0.08 0.02 0.11 -0.04 3.93 4.10 1usoA1 ALA 60 H 0.16 0.09 -0.59 -0.55 8.40 7.50 1usoA1 ALA 60 HA 0.08 0.21 0.83 -0.75 4.34 4.70 1usoA1 ALA 60 HB3 0.10 -0.01 -0.03 -0.04 1.41 1.43 1usoA1 GLY 61 H 0.19 0.22 -0.01 -0.55 8.43 8.29 1usoA1 GLY 61 HA2 0.18 -0.00 0.34 -0.51 4.01 4.01 1usoA1 GLY 61 HA3 0.08 0.04 0.44 -0.51 4.01 4.06 1usoA1 GLY 62 H 0.22 0.25 -0.16 -0.55 8.43 8.20 1usoA1 GLY 62 HA2 0.07 0.17 0.53 -0.51 4.01 4.27 1usoA1 GLY 62 HA3 0.08 0.04 0.29 -0.51 4.01 3.91 1usoA1 VAL 63 H 0.10 0.16 0.13 -0.55 8.24 8.08 1usoA1 VAL 63 HA 0.21 -0.01 0.80 -0.75 4.13 4.37 1usoA1 VAL 63 HB 0.08 0.01 0.06 -0.04 2.12 2.22 1usoA1 VAL 63 HG13 0.08 -0.01 -0.14 -0.04 0.97 0.86 1usoA1 VAL 63 HG23 0.16 0.05 -0.20 -0.04 0.95 0.92 1usoA1 THR 64 H 0.09 0.14 0.25 -0.55 8.28 8.22 1usoA1 THR 64 HA 0.02 0.27 0.80 -0.75 4.39 4.73 1usoA1 THR 64 HB -0.01 -0.00 0.15 -0.04 4.32 4.42 1usoA1 THR 64 HG23 0.07 0.05 -0.18 -0.04 1.22 1.12 1usoA1 GLU 65 H -0.03 0.24 0.14 -0.55 8.60 8.40 1usoA1 GLU 65 HA -0.06 0.08 0.34 -0.75 4.29 3.90 1usoA1 GLU 65 HB2 -0.05 0.06 0.14 -0.04 2.09 2.20 1usoA1 GLU 65 HB3 -0.07 0.01 0.10 -0.04 1.99 1.99 1usoA1 GLU 65 HG2 -0.06 0.06 -0.01 -0.04 2.34 2.29 1usoA1 GLU 65 HG3 -0.10 0.01 -0.21 -0.04 2.34 2.01 1usoA1 LYS 66 H -0.15 0.09 -0.26 -0.55 8.42 7.54 1usoA1 LYS 66 HA -0.24 0.11 0.40 -0.75 4.32 3.83 1usoA1 LYS 66 HB2 -0.28 0.02 0.07 -0.04 1.87 1.63 1usoA1 LYS 66 HB3 -0.58 -0.03 -0.02 -0.04 1.79 1.12 1usoA1 LYS 66 HG2 -0.65 -0.01 -0.11 -0.04 1.46 0.65 1usoA1 LYS 66 HG3 -0.32 0.02 0.05 -0.04 1.46 1.16 1usoA1 LYS 66 HD2 -0.27 -0.03 -0.00 -0.04 1.69 1.35 1usoA1 LYS 66 HD3 -0.74 -0.03 -0.04 -0.04 1.68 0.82 1usoA1 LYS 66 HE2 -0.10 0.21 -0.10 -0.04 2.99 2.96 1usoA1 LYS 66 HE3 -0.15 -0.06 -0.15 -0.04 2.99 2.60 1usoA1 ASP 67 H -0.13 0.36 -0.25 -0.55 8.40 7.83 1usoA1 ASP 67 HA -0.20 0.09 0.36 -0.75 4.63 4.12 1usoA1 ASP 67 HB2 0.04 0.12 0.11 -0.04 2.71 2.94 1usoA1 ASP 67 HB3 0.15 0.07 -0.11 -0.04 2.70 2.77 1usoA1 ARG 68 H -0.14 0.24 -0.14 -0.55 8.46 7.86 1usoA1 ARG 68 HA -0.24 0.07 0.40 -0.75 4.34 3.82 1usoA1 ARG 68 HB2 -0.12 0.10 0.12 -0.04 1.90 1.96 1usoA1 ARG 68 HB3 -0.12 0.03 0.00 -0.04 1.80 1.67 1usoA1 ARG 68 HG2 -0.06 0.05 0.00 -0.04 1.67 1.62 1usoA1 ARG 68 HG3 -0.05 -0.06 -0.03 -0.04 1.67 1.49 1usoA1 ARG 68 HD2 -0.05 -0.03 -0.01 -0.04 3.22 3.09 1usoA1 ARG 68 HD3 -0.04 0.04 -0.01 -0.04 3.22 3.16 1usoA1 GLU 69 H -0.25 0.31 -0.25 -0.55 8.60 7.87 1usoA1 GLU 69 HA -0.20 0.06 0.45 -0.75 4.29 3.84 1usoA1 GLU 69 HB2 -0.17 -0.01 0.08 -0.04 2.09 1.95 1usoA1 GLU 69 HB3 -0.26 0.11 0.13 -0.04 1.99 1.92 1usoA1 GLU 69 HG2 -0.21 0.00 -0.26 -0.04 2.34 1.84 1usoA1 GLU 69 HG3 -0.14 -0.02 0.01 -0.04 2.34 2.16 1usoA1 MET 70 H -0.55 0.48 -0.12 -0.55 8.47 7.73 1usoA1 MET 70 HA -0.57 0.04 0.38 -0.75 4.52 3.61 1usoA1 MET 70 HB2 -1.67 0.04 0.09 -0.04 2.15 0.57 1usoA1 MET 70 HB3 -2.70 -0.01 -0.04 -0.04 2.03 -0.76 1usoA1 MET 70 HG2 -0.57 0.26 0.05 -0.04 2.63 2.32 1usoA1 MET 70 HG3 -0.71 -0.02 -0.09 -0.04 2.56 1.70 1usoA1 MET 70 HE3 -0.28 0.02 -0.10 -0.04 2.10 1.70 1usoA1 ALA 71 H -0.80 0.43 -0.35 -0.55 8.40 7.13 1usoA1 ALA 71 HA -0.97 0.02 0.37 -0.75 4.34 3.00 1usoA1 ALA 71 HB3 -1.51 0.04 0.07 -0.04 1.41 -0.03 1usoA1 ARG 72 H -0.32 0.42 -0.15 -0.55 8.46 7.86 1usoA1 ARG 72 HA 0.05 0.04 0.46 -0.75 4.34 4.14 1usoA1 ARG 72 HB2 -0.12 0.10 0.18 -0.04 1.90 2.02 1usoA1 ARG 72 HB3 -0.03 -0.03 0.01 -0.04 1.80 1.72 1usoA1 ARG 72 HG2 0.00 -0.01 0.03 -0.04 1.67 1.66 1usoA1 ARG 72 HG3 -0.12 0.09 0.08 -0.04 1.67 1.68 1usoA1 ARG 72 HD2 -0.07 -0.03 -0.01 -0.04 3.22 3.07 1usoA1 ARG 72 HD3 -0.02 -0.01 0.00 -0.04 3.22 3.14 1usoA1 LEU 73 H -0.17 0.53 -0.16 -0.55 8.37 8.02 1usoA1 LEU 73 HA -0.01 0.03 0.40 -0.75 4.35 4.01 1usoA1 LEU 73 HB2 -0.16 0.07 0.11 -0.04 1.64 1.62 1usoA1 LEU 73 HB3 -0.05 -0.03 -0.00 -0.04 1.64 1.52 1usoA1 LEU 73 HG -0.13 0.11 0.01 -0.04 1.64 1.59 1usoA1 LEU 73 HD13 -0.14 -0.02 -0.07 -0.04 0.93 0.65 1usoA1 LEU 73 HD23 -0.05 -0.01 -0.02 -0.04 0.89 0.77 1usoA1 THR 74 H 0.05 0.45 -0.34 -0.55 8.28 7.89 1usoA1 THR 74 HA 0.18 0.01 0.41 -0.75 4.39 4.23 1usoA1 THR 74 HB 0.74 0.15 0.15 -0.04 4.32 5.33 1usoA1 THR 74 HG23 0.48 -0.03 -0.11 -0.04 1.22 1.51 1usoA1 ASP 75 H 0.42 0.46 -0.12 -0.55 8.40 8.61 1usoA1 ASP 75 HA 0.49 -0.01 0.38 -0.75 4.63 4.73 1usoA1 ASP 75 HB2 0.30 0.11 0.14 -0.04 2.71 3.22 1usoA1 ASP 75 HB3 0.28 -0.03 0.01 -0.04 2.70 2.91 1usoA1 ALA 76 H 0.15 0.38 -0.35 -0.55 8.40 8.03 1usoA1 ALA 76 HA 0.10 0.02 0.33 -0.75 4.34 4.03 1usoA1 ALA 76 HB3 0.05 0.02 0.07 -0.04 1.41 1.51 1usoA1 LEU 77 H 0.14 0.34 -0.48 -0.55 8.37 7.83 1usoA1 LEU 77 HA 0.08 -0.06 0.35 -0.75 4.35 3.97 1usoA1 LEU 77 HB2 0.26 0.16 0.07 -0.04 1.64 2.08 1usoA1 LEU 77 HB3 0.15 -0.12 0.01 -0.04 1.64 1.64 1usoA1 LEU 77 HG 0.06 0.21 0.12 -0.04 1.64 1.99 1usoA1 LEU 77 HD13 -0.20 -0.03 -0.08 -0.04 0.93 0.57 1usoA1 LEU 77 HD23 -0.00 -0.04 -0.01 -0.04 0.89 0.80 1usoA1 LEU 78 H 0.17 0.33 -0.45 -0.55 8.37 7.87 1usoA1 LEU 78 HA 0.10 -0.14 0.29 -0.75 4.35 3.84 1usoA1 LEU 78 HB2 0.13 0.22 0.11 -0.04 1.64 2.06 1usoA1 LEU 78 HB3 0.06 -0.15 0.07 -0.04 1.64 1.58 1usoA1 LEU 78 HG 0.17 0.03 0.02 -0.04 1.64 1.82 1usoA1 LEU 78 HD13 0.23 -0.04 0.04 -0.04 0.93 1.12 1usoA1 LEU 78 HD23 -0.11 -0.04 -0.04 -0.04 0.89 0.67