============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 2 0.900 22.037 27.552 22.231 -99.200 -91.000 TRP 21 1.040 3.955 37.002 35.064 -99.200 -91.000 TRP6 21 1.020 3.753 37.905 32.887 -99.200 -91.000 PHE 31 1.000 -3.018 35.497 29.569 -99.200 -91.000 PHE 34 1.000 -0.215 42.312 34.500 -99.200 -91.000 HIS 35 0.900 -9.202 45.512 37.741 -99.200 -91.000 PHE 36 1.000 -3.251 47.969 34.946 -99.200 -91.000 PHE 39 1.000 -7.379 53.713 26.779 -99.200 -91.000 PHE 43 1.000 -1.939 53.828 25.441 -99.200 -91.000 PHE 45 1.000 0.779 47.078 32.811 -99.200 -91.000 HIS 57 0.900 11.175 39.630 24.491 -99.200 -91.000 HIS 58 0.900 9.553 45.306 20.621 -99.200 -91.000 TRP 61 1.040 0.897 45.090 24.123 -99.200 -91.000 TRP6 61 1.020 1.985 46.529 25.653 -99.200 -91.000 PHE 62 1.000 -8.159 41.694 23.388 -99.200 -91.000 TYR 65 0.840 -12.839 51.359 30.741 -99.200 -91.000 HIS 69 0.900 -6.944 39.964 29.228 -99.200 -91.000 HIS 75 0.900 7.190 35.218 16.511 -99.200 -91.000 PHE 90 1.000 10.043 48.267 33.343 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f93D1 ALA 5 HA 0.06 -0.03 0.21 -0.75 4.34 3.82 1f93D1 ALA 5 HB3 0.02 0.01 0.15 -0.04 1.41 1.55 1f93D1 HIS 6 H -0.05 0.14 0.08 -0.55 8.41 8.04 1f93D1 HIS 6 HA -0.00 -0.01 0.40 -0.75 4.63 4.26 1f93D1 HIS 6 HB2 -0.01 0.20 -0.04 -0.04 3.26 3.37 1f93D1 HIS 6 HB3 -0.01 -0.04 0.09 -0.04 3.20 3.20 1f93D1 HIS 6 HD2 -0.01 -0.03 0.03 -0.04 6.97 6.91 1f93D1 HIS 6 HE1 -0.01 0.01 -0.02 -0.04 7.75 7.69 1f93D1 ARG 7 H 0.07 0.35 -0.83 -0.55 8.46 7.49 1f93D1 ARG 7 HA 0.02 -0.01 0.30 -0.75 4.34 3.89 1f93D1 ARG 7 HB2 0.01 0.01 -0.28 -0.04 1.90 1.61 1f93D1 ARG 7 HB3 0.02 0.18 -0.03 -0.04 1.80 1.93 1f93D1 ARG 7 HG2 0.01 -0.01 0.00 -0.04 1.67 1.63 1f93D1 ARG 7 HG3 0.01 -0.07 -0.11 -0.04 1.67 1.45 1f93D1 ARG 7 HD2 0.01 -0.11 -0.00 -0.04 3.22 3.07 1f93D1 ARG 7 HD3 0.01 0.09 -0.05 -0.04 3.22 3.22 1f93D1 LEU 8 H -0.00 0.45 0.16 -0.55 8.37 8.44 1f93D1 LEU 8 HA -0.00 -0.05 0.33 -0.75 4.35 3.87 1f93D1 LEU 8 HB2 -0.01 0.02 0.08 -0.04 1.64 1.70 1f93D1 LEU 8 HB3 -0.01 -0.04 -0.08 -0.04 1.64 1.48 1f93D1 LEU 8 HG -0.03 -0.06 -0.35 -0.04 1.64 1.16 1f93D1 LEU 8 HD13 -0.03 -0.01 -0.19 -0.04 0.93 0.66 1f93D1 LEU 8 HD23 -0.03 0.00 -0.15 -0.04 0.89 0.67 1f93D1 SER 9 H 0.01 0.10 0.28 -0.55 8.46 8.30 1f93D1 SER 9 HA 0.01 0.20 0.38 -0.75 4.49 4.33 1f93D1 SER 9 HB2 0.02 0.19 0.21 -0.04 3.95 4.33 1f93D1 SER 9 HB3 0.00 -0.17 0.14 -0.04 3.93 3.87 1f93D1 ALA 10 H 0.01 0.21 0.20 -0.55 8.40 8.27 1f93D1 ALA 10 HA 0.01 0.12 0.41 -0.75 4.34 4.12 1f93D1 ALA 10 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 1f93D1 GLU 11 H 0.00 0.03 -0.33 -0.55 8.60 7.76 1f93D1 GLU 11 HA 0.00 0.14 0.43 -0.75 4.29 4.10 1f93D1 GLU 12 H -0.00 0.06 -0.21 -0.55 8.60 7.90 1f93D1 GLU 12 HA -0.01 0.08 0.31 -0.75 4.29 3.91 1f93D1 GLU 12 HB2 -0.01 0.07 -0.03 -0.04 2.09 2.08 1f93D1 GLU 12 HB3 -0.02 -0.01 -0.06 -0.04 1.99 1.86 1f93D1 GLU 12 HG2 -0.02 0.06 -0.01 -0.04 2.34 2.33 1f93D1 GLU 12 HG3 -0.01 -0.07 0.03 -0.04 2.34 2.25 1f93D1 ARG 13 H -0.00 0.69 -0.23 -0.55 8.46 8.36 1f93D1 ARG 13 HA -0.01 -0.06 0.37 -0.75 4.34 3.89 1f93D1 ARG 13 HB2 0.00 -0.05 0.04 -0.04 1.90 1.85 1f93D1 ARG 13 HB3 0.00 0.13 0.04 -0.04 1.80 1.93 1f93D1 ARG 13 HG2 0.01 -0.04 0.02 -0.04 1.67 1.62 1f93D1 ARG 13 HG3 0.00 0.09 0.13 -0.04 1.67 1.86 1f93D1 ARG 13 HD2 0.01 0.08 -0.69 -0.04 3.22 2.57 1f93D1 ARG 13 HD3 0.01 -0.05 -0.12 -0.04 3.22 3.01 1f93D1 ASP 14 H 0.00 0.39 -0.43 -0.55 8.40 7.81 1f93D1 ASP 14 HA 0.00 0.01 0.40 -0.75 4.63 4.29 1f93D1 ASP 14 HB2 0.00 0.16 0.20 -0.04 2.71 3.04 1f93D1 ASP 14 HB3 0.00 0.14 0.13 -0.04 2.70 2.93 1f93D1 GLN 15 H -0.01 0.30 -0.37 -0.55 8.47 7.84 1f93D1 GLN 15 HA -0.00 0.19 0.93 -0.75 4.36 4.72 1f93D1 LEU 16 H -0.01 0.25 -0.03 -0.55 8.37 8.03 1f93D1 LEU 16 HA -0.02 0.22 1.02 -0.75 4.35 4.82 1f93D1 LEU 16 HB2 -0.03 0.04 0.02 -0.04 1.64 1.63 1f93D1 LEU 16 HB3 -0.04 -0.09 -0.03 -0.04 1.64 1.43 1f93D1 LEU 16 HG -0.02 0.02 -0.21 -0.04 1.64 1.40 1f93D1 LEU 16 HD13 -0.03 -0.04 -0.11 -0.04 0.93 0.71 1f93D1 LEU 16 HD23 -0.03 0.02 -0.03 -0.04 0.89 0.81 1f93D1 LEU 17 H -0.01 0.46 0.19 -0.55 8.37 8.46 1f93D1 LEU 17 HA -0.03 0.01 0.50 -0.75 4.35 4.07 1f93D1 LEU 17 HB2 -0.00 -0.10 0.11 -0.04 1.64 1.61 1f93D1 LEU 17 HB3 0.01 0.36 0.20 -0.04 1.64 2.17 1f93D1 LEU 17 HG 0.03 0.03 -0.31 -0.04 1.64 1.35 1f93D1 LEU 17 HD13 0.05 -0.04 -0.02 -0.04 0.93 0.87 1f93D1 LEU 17 HD23 0.03 0.00 -0.04 -0.04 0.89 0.84 1f93D1 PRO 18 HA 0.03 0.06 0.36 -0.51 4.44 4.38 1f93D1 PRO 18 HB2 0.01 0.01 -0.04 -0.04 2.28 2.22 1f93D1 PRO 18 HB3 0.02 0.04 0.01 -0.04 2.02 2.05 1f93D1 PRO 18 HG2 0.01 0.29 0.04 -0.04 2.03 2.33 1f93D1 PRO 18 HG3 0.01 0.00 0.05 -0.04 2.03 2.05 1f93D1 PRO 18 HD2 0.00 0.02 -0.43 -0.04 3.68 3.24 1f93D1 PRO 18 HD3 0.01 0.24 0.10 -0.04 3.65 3.96 1f93D1 ASN 19 H 0.01 0.21 -0.32 -0.55 8.53 7.88 1f93D1 ASN 19 HA 0.03 0.07 0.36 -0.75 4.76 4.47 1f93D1 ASN 19 HB2 0.00 0.07 0.02 -0.04 2.88 2.93 1f93D1 ASN 19 HB3 0.03 0.01 0.01 -0.04 2.79 2.79 1f93D1 ASN 19 HD21 0.00 0.02 0.01 -0.04 7.03 7.02 1f93D1 ASN 19 HD22 -0.00 0.06 0.02 -0.04 7.74 7.77 1f93D1 LEU 20 H 0.01 0.26 -0.31 -0.55 8.37 7.78 1f93D1 LEU 20 HA 0.16 0.09 0.61 -0.75 4.35 4.47 1f93D1 LEU 20 HB2 -0.06 0.08 0.14 -0.04 1.64 1.76 1f93D1 LEU 20 HB3 -0.32 -0.06 -0.03 -0.04 1.64 1.19 1f93D1 LEU 20 HG -0.11 0.08 0.02 -0.04 1.64 1.59 1f93D1 LEU 20 HD13 -0.37 -0.03 -0.03 -0.04 0.93 0.46 1f93D1 LEU 20 HD23 -0.25 0.01 -0.12 -0.04 0.89 0.48 1f93D1 ARG 21 H 0.09 0.66 0.09 -0.55 8.46 8.75 1f93D1 ARG 21 HA 0.19 0.36 0.47 -0.75 4.34 4.61 1f93D1 ARG 21 HB2 0.09 -0.12 0.02 -0.04 1.90 1.85 1f93D1 ARG 21 HB3 0.07 -0.01 -0.01 -0.04 1.80 1.81 1f93D1 ARG 21 HG2 0.06 -0.00 -0.07 -0.04 1.67 1.61 1f93D1 ARG 21 HG3 0.09 0.32 0.18 -0.04 1.67 2.22 1f93D1 ARG 21 HD2 0.05 -0.03 -0.04 -0.04 3.22 3.16 1f93D1 ARG 21 HD3 0.05 -0.03 0.02 -0.04 3.22 3.23 1f93D1 ALA 22 H 0.08 0.39 -0.43 -0.55 8.40 7.89 1f93D1 ALA 22 HA 0.04 -0.03 0.30 -0.75 4.34 3.90 1f93D1 ALA 22 HB3 0.05 0.02 0.07 -0.04 1.41 1.50 1f93D1 VAL 23 H 0.11 0.21 -0.11 -0.55 8.24 7.89 1f93D1 VAL 23 HA 0.03 -0.02 0.37 -0.75 4.13 3.76 1f93D1 VAL 23 HB 0.19 -0.11 0.24 -0.04 2.12 2.40 1f93D1 VAL 23 HG13 0.03 -0.01 -0.03 -0.04 0.97 0.91 1f93D1 VAL 23 HG23 0.12 0.04 0.15 -0.04 0.95 1.22 1f93D1 GLY 24 H 0.08 0.03 0.11 -0.55 8.43 8.10 1f93D1 GLY 24 HA2 -0.09 0.18 0.50 -0.51 4.01 4.09 1f93D1 GLY 24 HA3 -0.26 -0.06 0.33 -0.51 4.01 3.52 1f93D1 TRP 25 H 0.26 0.28 0.16 -0.55 7.97 8.12 1f93D1 TRP 25 HA -0.06 0.28 0.64 -0.75 4.62 4.72 1f93D1 TRP 25 HB2 0.02 -0.08 -0.38 -0.04 3.23 2.75 1f93D1 TRP 25 HB3 0.03 -0.08 -0.08 -0.04 3.23 3.06 1f93D1 TRP 25 HD1 0.03 0.18 0.11 -0.04 7.22 7.49 1f93D1 TRP 25 HE1 0.15 0.04 -0.04 -0.04 10.20 10.31 1f93D1 TRP 25 HE3 0.07 -0.05 -0.31 -0.04 7.59 7.26 1f93D1 TRP 25 HZ2 0.31 0.04 -0.05 -0.04 7.44 7.70 1f93D1 TRP 25 HZ3 0.15 0.03 -0.27 -0.04 7.13 7.00 1f93D1 TRP 25 HH2 0.24 -0.02 -0.14 -0.04 7.19 7.23 1f93D1 ASN 26 H 0.25 0.44 0.45 -0.55 8.53 9.12 1f93D1 ASN 26 HA 0.14 0.12 0.85 -0.75 4.76 5.11 1f93D1 ASN 26 HB2 0.16 -0.05 0.03 -0.04 2.88 2.98 1f93D1 ASN 26 HB3 0.10 -0.00 0.10 -0.04 2.79 2.95 1f93D1 ASN 26 HD21 -0.05 0.06 -0.02 -0.04 7.03 6.98 1f93D1 ASN 26 HD22 0.04 -0.12 -0.00 -0.04 7.74 7.62 1f93D1 GLU 27 H 0.10 0.14 0.20 -0.55 8.60 8.49 1f93D1 GLU 27 HA 0.13 0.26 0.89 -0.75 4.29 4.81 1f93D1 GLU 27 HB2 0.07 -0.08 0.12 -0.04 2.09 2.16 1f93D1 GLU 27 HB3 0.06 -0.03 0.16 -0.04 1.99 2.14 1f93D1 GLU 27 HG2 0.04 -0.08 0.04 -0.04 2.34 2.30 1f93D1 GLU 27 HG3 0.05 0.36 0.00 -0.04 2.34 2.72 1f93D1 LEU 28 H 0.09 0.44 0.35 -0.55 8.37 8.70 1f93D1 LEU 28 HA 0.05 0.09 0.52 -0.75 4.35 4.25 1f93D1 LEU 28 HB2 0.05 0.05 0.05 -0.04 1.64 1.75 1f93D1 LEU 28 HB3 0.01 0.02 -0.01 -0.04 1.64 1.61 1f93D1 LEU 28 HG 0.10 0.02 -0.19 -0.04 1.64 1.53 1f93D1 LEU 28 HD13 -0.01 -0.01 -0.13 -0.04 0.93 0.74 1f93D1 LEU 28 HD23 -0.09 0.01 -0.06 -0.04 0.89 0.71 1f93D1 GLU 29 H -0.00 0.14 0.15 -0.55 8.60 8.35 1f93D1 GLU 29 HA 0.01 0.12 0.72 -0.75 4.29 4.39 1f93D1 GLU 29 HB2 -0.01 0.00 0.11 -0.04 2.09 2.15 1f93D1 GLU 29 HB3 -0.00 0.01 0.05 -0.04 1.99 2.01 1f93D1 GLU 29 HG2 0.00 0.01 0.02 -0.04 2.34 2.33 1f93D1 GLU 29 HG3 0.01 0.07 -0.04 -0.04 2.34 2.34 1f93D1 GLY 30 H 0.01 0.18 0.13 -0.55 8.43 8.20 1f93D1 GLY 30 HA2 0.00 0.01 0.31 -0.51 4.01 3.82 1f93D1 GLY 30 HA3 -0.00 0.09 0.40 -0.51 4.01 3.98 1f93D1 ARG 31 H 0.01 0.22 -0.75 -0.55 8.46 7.38 1f93D1 ARG 31 HA -0.00 0.14 0.67 -0.75 4.34 4.40 1f93D1 ARG 31 HB2 -0.01 0.09 -0.31 -0.04 1.90 1.63 1f93D1 ARG 31 HB3 0.01 -0.06 -0.18 -0.04 1.80 1.52 1f93D1 ARG 31 HG2 0.00 -0.01 -0.42 -0.04 1.67 1.20 1f93D1 ARG 31 HG3 -0.02 0.02 -0.07 -0.04 1.67 1.57 1f93D1 ARG 31 HD2 -0.02 0.03 -0.14 -0.04 3.22 3.05 1f93D1 ARG 31 HD3 0.00 -0.03 -0.21 -0.04 3.22 2.95 1f93D1 ASP 32 H 0.00 0.22 -0.01 -0.55 8.40 8.06 1f93D1 ASP 32 HA 0.02 0.12 0.61 -0.75 4.63 4.63 1f93D1 ASP 32 HB2 0.01 0.05 0.15 -0.04 2.71 2.88 1f93D1 ASP 32 HB3 0.01 0.12 0.18 -0.04 2.70 2.97 1f93D1 ALA 33 H 0.05 0.46 0.32 -0.55 8.40 8.68 1f93D1 ALA 33 HA 0.07 0.05 0.56 -0.75 4.34 4.26 1f93D1 ALA 33 HB3 0.08 0.04 -0.18 -0.04 1.41 1.31 1f93D1 ILE 34 H 0.15 0.44 0.34 -0.55 8.25 8.63 1f93D1 ILE 34 HA 0.24 0.39 1.11 -0.75 4.18 5.17 1f93D1 ILE 34 HB 0.38 0.04 0.00 -0.04 1.89 2.27 1f93D1 ILE 34 HG12 0.05 -0.01 0.10 -0.04 1.49 1.59 1f93D1 ILE 34 HG13 0.23 0.01 -0.11 -0.04 1.21 1.30 1f93D1 ILE 34 HG23 0.06 -0.03 -0.18 -0.04 0.93 0.74 1f93D1 ILE 34 HD13 -0.48 0.00 -0.12 -0.04 0.88 0.25 1f93D1 PHE 35 H 0.43 0.58 0.46 -0.55 8.34 9.26 1f93D1 PHE 35 HA 0.32 0.36 1.07 -0.75 4.62 5.62 1f93D1 PHE 35 HB2 0.14 -0.03 -0.10 -0.04 3.15 3.11 1f93D1 PHE 35 HB3 0.10 0.01 -0.02 -0.04 3.06 3.10 1f93D1 PHE 35 HD2 0.08 0.10 -0.22 -0.04 7.28 7.20 1f93D1 PHE 35 HE2 0.07 -0.05 -0.13 -0.04 7.38 7.23 1f93D1 PHE 35 HZ -0.17 -0.02 -0.09 -0.04 7.32 7.00 1f93D1 LYS 36 H -0.99 0.45 0.28 -0.55 8.42 7.61 1f93D1 LYS 36 HA -0.99 0.13 0.60 -0.75 4.32 3.31 1f93D1 GLN 37 H -0.69 0.19 0.17 -0.55 8.47 7.60 1f93D1 GLN 37 HA 0.07 0.05 0.77 -0.75 4.36 4.50 1f93D1 GLN 37 HB2 -0.14 0.03 0.11 -0.04 2.15 2.10 1f93D1 GLN 37 HB3 0.21 0.03 -0.03 -0.04 2.02 2.19 1f93D1 GLN 37 HG2 0.19 -0.03 -0.01 -0.04 2.40 2.52 1f93D1 GLN 37 HG3 -0.06 -0.03 0.02 -0.04 2.39 2.27 1f93D1 GLN 37 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.92 1f93D1 GLN 37 HE22 -0.03 0.03 0.02 -0.04 7.69 7.67 1f93D1 PHE 38 H 0.11 0.47 0.31 -0.55 8.34 8.69 1f93D1 PHE 38 HA -0.31 0.18 0.91 -0.75 4.62 4.65 1f93D1 PHE 38 HB2 -0.07 0.10 0.20 -0.04 3.15 3.34 1f93D1 PHE 38 HB3 -0.63 0.01 0.00 -0.04 3.06 2.40 1f93D1 PHE 38 HD2 -0.21 0.07 -0.00 -0.04 7.28 7.10 1f93D1 PHE 38 HE2 -0.16 -0.04 -0.07 -0.04 7.38 7.07 1f93D1 PHE 38 HZ 0.00 -0.05 -0.13 -0.04 7.32 7.11 1f93D1 HIS 39 H -0.36 0.30 0.18 -0.55 8.41 7.98 1f93D1 HIS 39 HA -0.15 0.20 0.95 -0.75 4.63 4.87 1f93D1 HIS 39 HB2 -0.08 -0.02 -0.04 -0.04 3.26 3.07 1f93D1 HIS 39 HB3 -0.19 -0.02 0.02 -0.04 3.20 2.97 1f93D1 HIS 39 HD2 -0.00 -0.07 -0.04 -0.04 6.97 6.81 1f93D1 HIS 39 HE1 -0.05 -0.04 -0.19 -0.04 7.75 7.43 1f93D1 PHE 40 H -0.31 0.48 0.24 -0.55 8.34 8.19 1f93D1 PHE 40 HA -0.20 0.27 0.90 -0.75 4.62 4.84 1f93D1 PHE 40 HB2 -0.24 -0.00 0.06 -0.04 3.15 2.92 1f93D1 PHE 40 HB3 -0.18 -0.15 0.14 -0.04 3.06 2.83 1f93D1 PHE 40 HD2 -0.18 0.10 -0.11 -0.04 7.28 7.05 1f93D1 PHE 40 HE2 -0.43 0.06 -0.11 -0.04 7.38 6.86 1f93D1 PHE 40 HZ -2.35 -0.01 -0.07 -0.04 7.32 4.85 1f93D1 LYS 41 H 0.04 0.18 0.17 -0.55 8.42 8.25 1f93D1 LYS 41 HA -0.06 0.14 0.54 -0.75 4.32 4.19 1f93D1 LYS 41 HB2 0.02 0.16 0.15 -0.04 1.87 2.15 1f93D1 LYS 41 HB3 -0.01 -0.09 0.14 -0.04 1.79 1.79 1f93D1 LYS 41 HG2 0.02 -0.07 -0.08 -0.04 1.46 1.28 1f93D1 LYS 41 HG3 0.03 0.02 0.10 -0.04 1.46 1.56 1f93D1 LYS 41 HD2 0.03 -0.03 0.02 -0.04 1.69 1.66 1f93D1 LYS 41 HD3 0.03 0.09 0.04 -0.04 1.68 1.79 1f93D1 LYS 41 HE2 0.01 0.02 0.04 -0.04 2.99 3.02 1f93D1 LYS 41 HE3 0.01 -0.07 -0.01 -0.04 2.99 2.88 1f93D1 ASP 42 H -0.10 0.11 0.05 -0.55 8.40 7.91 1f93D1 ASP 42 HA -0.44 0.22 0.56 -0.75 4.63 4.22 1f93D1 ASP 42 HB2 -0.08 -0.11 0.15 -0.04 2.71 2.63 1f93D1 ASP 42 HB3 -0.02 0.22 -0.09 -0.04 2.70 2.77 1f93D1 PHE 43 H -0.49 0.19 0.07 -0.55 8.34 7.55 1f93D1 PHE 43 HA -0.31 0.45 0.30 -0.75 4.62 4.31 1f93D1 PHE 43 HB2 -0.17 -0.03 0.10 -0.04 3.15 3.00 1f93D1 PHE 43 HB3 -0.10 -0.05 0.12 -0.04 3.06 2.98 1f93D1 PHE 43 HD2 -0.07 0.06 -0.01 -0.04 7.28 7.21 1f93D1 PHE 43 HE2 -0.15 0.02 -0.05 -0.04 7.38 7.17 1f93D1 PHE 43 HZ -0.41 0.04 -0.03 -0.04 7.32 6.88 1f93D1 ASN 44 H -0.01 0.07 -0.14 -0.55 8.53 7.90 1f93D1 ASN 44 HA -0.18 0.11 0.31 -0.75 4.76 4.25 1f93D1 ASN 44 HB2 -0.04 -0.06 0.03 -0.04 2.88 2.76 1f93D1 ASN 44 HB3 -0.04 0.09 -0.03 -0.04 2.79 2.77 1f93D1 ASN 44 HD21 0.06 0.04 0.02 -0.04 7.03 7.10 1f93D1 ASN 44 HD22 0.02 -0.00 0.01 -0.04 7.74 7.73 1f93D1 ARG 45 H -0.14 0.01 -0.25 -0.55 8.46 7.52 1f93D1 ARG 45 HA -0.16 0.11 0.43 -0.75 4.34 3.97 1f93D1 ARG 45 HB2 -0.10 -0.08 0.18 -0.04 1.90 1.85 1f93D1 ARG 45 HB3 -0.12 0.14 0.05 -0.04 1.80 1.84 1f93D1 ARG 45 HG2 -0.05 -0.10 0.06 -0.04 1.67 1.53 1f93D1 ARG 45 HG3 -0.01 -0.02 0.12 -0.04 1.67 1.72 1f93D1 ARG 45 HD2 -0.01 0.06 0.05 -0.04 3.22 3.28 1f93D1 ARG 45 HD3 -0.03 0.12 0.07 -0.04 3.22 3.33 1f93D1 ALA 46 H -0.30 0.46 -0.09 -0.55 8.40 7.92 1f93D1 ALA 46 HA -0.90 0.01 0.29 -0.75 4.34 2.99 1f93D1 ALA 46 HB3 -0.21 0.00 0.06 -0.04 1.41 1.21 1f93D1 PHE 47 H -0.47 0.72 -0.10 -0.55 8.34 7.94 1f93D1 PHE 47 HA -0.44 0.06 0.46 -0.75 4.62 3.94 1f93D1 PHE 47 HB2 -1.28 -0.03 0.03 -0.04 3.15 1.83 1f93D1 PHE 47 HB3 -0.50 0.01 -0.03 -0.04 3.06 2.50 1f93D1 PHE 47 HD2 -0.28 -0.01 -0.06 -0.04 7.28 6.89 1f93D1 PHE 47 HE2 -0.09 -0.03 -0.00 -0.04 7.38 7.22 1f93D1 PHE 47 HZ -0.05 -0.03 0.00 -0.04 7.32 7.21 1f93D1 GLY 48 H -0.23 0.36 -0.28 -0.55 8.43 7.73 1f93D1 GLY 48 HA2 -0.10 -0.02 0.53 -0.51 4.01 3.91 1f93D1 GLY 48 HA3 -0.12 -0.02 0.34 -0.51 4.01 3.70 1f93D1 PHE 49 H -0.26 0.59 -0.14 -0.55 8.34 7.97 1f93D1 PHE 49 HA -0.22 0.01 0.21 -0.75 4.62 3.86 1f93D1 PHE 49 HB2 -0.84 0.01 0.02 -0.04 3.15 2.30 1f93D1 PHE 49 HB3 -0.80 0.31 0.15 -0.04 3.06 2.68 1f93D1 PHE 49 HD2 -0.18 0.09 -0.06 -0.04 7.28 7.09 1f93D1 PHE 49 HE2 -0.10 0.02 -0.02 -0.04 7.38 7.24 1f93D1 PHE 49 HZ -0.78 -0.04 -0.05 -0.04 7.32 6.42 1f93D1 THR 51 HA -0.19 -0.14 0.35 -0.75 4.39 3.66 1f93D1 THR 51 HB -0.13 0.15 0.12 -0.04 4.32 4.42 1f93D1 THR 51 HG23 -0.03 -0.04 -0.07 -0.04 1.22 1.04 1f93D1 ARG 52 H -0.13 0.73 -0.50 -0.55 8.46 8.01 1f93D1 ARG 52 HA 0.01 -0.04 0.46 -0.75 4.34 4.02 1f93D1 ARG 52 HB2 -0.05 0.12 0.18 -0.04 1.90 2.11 1f93D1 ARG 52 HB3 0.11 -0.09 0.04 -0.04 1.80 1.82 1f93D1 ARG 52 HG2 0.01 -0.11 0.03 -0.04 1.67 1.56 1f93D1 ARG 52 HG3 -0.05 0.36 0.04 -0.04 1.67 1.98 1f93D1 ARG 52 HD2 0.01 0.05 -0.03 -0.04 3.22 3.20 1f93D1 ARG 52 HD3 0.01 -0.06 0.00 -0.04 3.22 3.12 1f93D1 VAL 53 H -0.18 0.77 0.24 -0.55 8.24 8.52 1f93D1 VAL 53 HA 0.05 -0.00 0.36 -0.75 4.13 3.78 1f93D1 VAL 53 HB 0.03 0.05 -0.06 -0.04 2.12 2.10 1f93D1 VAL 53 HG13 -0.16 -0.02 -0.13 -0.04 0.97 0.61 1f93D1 VAL 53 HG23 -0.59 0.06 0.06 -0.04 0.95 0.44 1f93D1 ALA 54 H 0.03 0.25 -0.43 -0.55 8.40 7.70 1f93D1 ALA 54 HA -0.02 0.00 0.39 -0.75 4.34 3.96 1f93D1 ALA 54 HB3 0.11 0.06 0.07 -0.04 1.41 1.62 1f93D1 LEU 55 H -0.05 0.60 -0.08 -0.55 8.37 8.30 1f93D1 LEU 55 HA -0.05 -0.01 0.47 -0.75 4.35 4.00 1f93D1 LEU 55 HB2 -0.04 0.21 0.22 -0.04 1.64 1.99 1f93D1 LEU 55 HB3 -0.05 -0.08 0.04 -0.04 1.64 1.51 1f93D1 LEU 55 HG -0.02 0.13 0.09 -0.04 1.64 1.81 1f93D1 LEU 55 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 1f93D1 LEU 55 HD23 -0.01 -0.03 0.03 -0.04 0.89 0.84 1f93D1 GLN 56 H -0.28 0.48 -0.16 -0.55 8.47 7.96 1f93D1 GLN 56 HA -0.42 0.01 0.49 -0.75 4.36 3.69 1f93D1 GLN 56 HB2 -1.88 0.02 0.08 -0.04 2.15 0.33 1f93D1 GLN 56 HB3 -0.78 0.15 0.12 -0.04 2.02 1.47 1f93D1 GLN 56 HG2 -1.19 -0.02 -0.03 -0.04 2.40 1.11 1f93D1 GLN 56 HG3 -0.50 -0.03 -0.18 -0.04 2.39 1.64 1f93D1 GLN 56 HE21 -0.12 0.00 -0.03 -0.04 6.97 6.78 1f93D1 GLN 56 HE22 -0.18 -0.03 -0.08 -0.04 7.69 7.37 1f93D1 ALA 57 H -0.25 0.53 -0.15 -0.55 8.40 7.98 1f93D1 ALA 57 HA -0.31 0.04 0.49 -0.75 4.34 3.81 1f93D1 ALA 57 HB3 -0.31 0.05 0.17 -0.04 1.41 1.28 1f93D1 GLU 58 H -0.14 0.41 -0.35 -0.55 8.60 7.97 1f93D1 GLU 58 HA -0.04 0.01 0.46 -0.75 4.29 3.97 1f93D1 GLU 58 HB2 -0.01 -0.00 0.11 -0.04 2.09 2.15 1f93D1 GLU 58 HB3 -0.06 0.23 0.21 -0.04 1.99 2.32 1f93D1 GLU 58 HG2 -0.03 0.01 -0.24 -0.04 2.34 2.04 1f93D1 GLU 58 HG3 0.01 -0.05 0.02 -0.04 2.34 2.28 1f93D1 LYS 59 H -0.14 0.40 -0.04 -0.55 8.42 8.08 1f93D1 LYS 59 HA -0.07 0.01 0.40 -0.75 4.32 3.90 1f93D1 LYS 59 HB2 -0.17 0.10 0.15 -0.04 1.87 1.91 1f93D1 LYS 59 HB3 -0.09 -0.06 0.06 -0.04 1.79 1.66 1f93D1 LYS 59 HG2 -0.07 -0.06 0.06 -0.04 1.46 1.36 1f93D1 LYS 59 HG3 -0.11 0.22 0.16 -0.04 1.46 1.68 1f93D1 LYS 59 HD2 -0.17 -0.01 0.02 -0.04 1.69 1.48 1f93D1 LYS 59 HD3 -0.07 -0.04 0.01 -0.04 1.68 1.54 1f93D1 LYS 59 HE2 -0.04 -0.04 -0.01 -0.04 2.99 2.87 1f93D1 LYS 59 HE3 -0.08 0.05 -0.08 -0.04 2.99 2.84 1f93D1 LEU 60 H -0.17 0.45 -0.31 -0.55 8.37 7.79 1f93D1 LEU 60 HA -0.09 0.08 0.64 -0.75 4.35 4.23 1f93D1 LEU 60 HB2 -0.14 0.08 0.11 -0.04 1.64 1.65 1f93D1 LEU 60 HB3 -0.08 -0.10 0.09 -0.04 1.64 1.50 1f93D1 LEU 60 HG -0.19 0.19 -0.01 -0.04 1.64 1.60 1f93D1 LEU 60 HD13 -0.11 -0.02 -0.10 -0.04 0.93 0.65 1f93D1 LEU 60 HD23 -0.09 -0.01 -0.06 -0.04 0.89 0.69 1f93D1 ASP 61 H -0.15 0.30 -0.39 -0.55 8.40 7.62 1f93D1 ASP 61 HA -0.08 0.01 0.34 -0.75 4.63 4.15 1f93D1 ASP 61 HB2 -0.02 0.04 -0.05 -0.04 2.71 2.63 1f93D1 ASP 61 HB3 -0.02 0.13 0.13 -0.04 2.70 2.90 1f93D1 HIS 62 H -0.31 0.43 -0.16 -0.55 8.41 7.82 1f93D1 HIS 62 HA -0.12 0.07 0.74 -0.75 4.63 4.56 1f93D1 HIS 62 HB2 -0.12 0.14 -0.19 -0.04 3.26 3.05 1f93D1 HIS 62 HB3 -0.19 -0.04 -0.02 -0.04 3.20 2.90 1f93D1 HIS 62 HD2 -0.02 0.07 0.09 -0.04 6.97 7.05 1f93D1 HIS 62 HE1 -0.04 -0.16 -0.14 -0.04 7.75 7.36 1f93D1 HIS 63 H -0.28 0.14 0.12 -0.55 8.41 7.85 1f93D1 HIS 63 HA -0.35 0.26 1.07 -0.75 4.63 4.86 1f93D1 HIS 63 HB2 -0.19 -0.04 0.01 -0.04 3.26 3.00 1f93D1 HIS 63 HB3 -0.26 0.08 0.04 -0.04 3.20 3.01 1f93D1 HIS 63 HD2 -0.11 0.01 -0.12 -0.04 6.97 6.71 1f93D1 HIS 63 HE1 -0.04 0.04 -0.19 -0.04 7.75 7.52 1f93D1 PRO 64 HA -0.22 0.11 0.62 -0.51 4.44 4.44 1f93D1 PRO 64 HB2 -0.39 0.01 -0.13 -0.04 2.28 1.73 1f93D1 PRO 64 HB3 -0.32 0.01 -0.03 -0.04 2.02 1.63 1f93D1 PRO 64 HG2 -2.19 0.01 -0.04 -0.04 2.03 -0.24 1f93D1 PRO 64 HG3 -1.58 0.05 -0.06 -0.04 2.03 0.40 1f93D1 PRO 64 HD2 -0.56 0.10 0.20 -0.04 3.68 3.37 1f93D1 PRO 64 HD3 -0.52 0.18 0.14 -0.04 3.65 3.41 1f93D1 GLU 65 H 0.01 0.65 0.29 -0.55 8.60 9.01 1f93D1 GLU 65 HA 0.09 0.13 0.79 -0.75 4.29 4.54 1f93D1 GLU 65 HB2 0.13 0.14 0.29 -0.04 2.09 2.61 1f93D1 GLU 65 HB3 0.15 -0.03 0.08 -0.04 1.99 2.15 1f93D1 GLU 65 HG2 0.10 0.01 0.01 -0.04 2.34 2.42 1f93D1 GLU 65 HG3 0.06 0.03 -0.07 -0.04 2.34 2.31 1f93D1 TRP 66 H 0.53 0.26 0.00 -0.55 7.97 8.21 1f93D1 TRP 66 HA 0.27 0.39 1.26 -0.75 4.62 5.79 1f93D1 TRP 66 HB2 0.18 0.03 -0.13 -0.04 3.23 3.27 1f93D1 TRP 66 HB3 0.19 -0.06 -0.16 -0.04 3.23 3.16 1f93D1 TRP 66 HD1 0.11 -0.04 0.12 -0.04 7.22 7.37 1f93D1 TRP 66 HE1 0.04 -0.01 -0.02 -0.04 10.20 10.17 1f93D1 TRP 66 HE3 0.03 0.00 -0.18 -0.04 7.59 7.41 1f93D1 TRP 66 HZ2 -0.07 -0.01 -0.06 -0.04 7.44 7.27 1f93D1 TRP 66 HZ3 -0.31 0.01 -0.18 -0.04 7.13 6.60 1f93D1 TRP 66 HH2 -0.21 -0.05 -0.17 -0.04 7.19 6.72 1f93D1 PHE 67 H 0.53 0.62 0.32 -0.55 8.34 9.26 1f93D1 PHE 67 HA 0.15 0.13 0.85 -0.75 4.62 4.99 1f93D1 PHE 67 HB2 0.21 0.03 -0.08 -0.04 3.15 3.27 1f93D1 PHE 67 HB3 0.31 -0.03 0.12 -0.04 3.06 3.42 1f93D1 PHE 67 HD2 0.30 -0.01 -0.05 -0.04 7.28 7.48 1f93D1 PHE 67 HE2 0.15 -0.01 -0.07 -0.04 7.38 7.40 1f93D1 PHE 67 HZ 0.09 -0.02 -0.07 -0.04 7.32 7.29 1f93D1 ASN 68 H -0.36 0.21 0.15 -0.55 8.53 7.98 1f93D1 ASN 68 HA -0.25 0.38 1.15 -0.75 4.76 5.29 1f93D1 ASN 68 HB2 -0.21 0.04 -0.12 -0.04 2.88 2.54 1f93D1 ASN 68 HB3 -0.17 -0.04 0.04 -0.04 2.79 2.58 1f93D1 ASN 68 HD21 0.07 0.19 -0.34 -0.04 7.03 6.91 1f93D1 ASN 68 HD22 -0.06 0.33 -0.22 -0.04 7.74 7.75 1f93D1 VAL 69 H -0.17 0.65 0.09 -0.55 8.24 8.27 1f93D1 VAL 69 HA -0.11 0.14 0.84 -0.75 4.13 4.25 1f93D1 VAL 69 HB 0.02 -0.03 0.17 -0.04 2.12 2.24 1f93D1 VAL 69 HG13 0.06 -0.00 -0.03 -0.04 0.97 0.95 1f93D1 VAL 69 HG23 -0.29 0.02 -0.22 -0.04 0.95 0.41 1f93D1 TYR 70 H 0.12 0.19 0.02 -0.55 8.29 8.08 1f93D1 TYR 70 HA 0.12 0.01 0.37 -0.75 4.56 4.31 1f93D1 TYR 70 HB2 -0.00 0.02 -0.07 -0.04 3.06 2.97 1f93D1 TYR 70 HB3 0.03 0.08 0.18 -0.04 2.98 3.23 1f93D1 TYR 70 HD2 0.00 0.02 0.07 -0.04 7.15 7.21 1f93D1 TYR 70 HE2 0.02 0.07 0.06 -0.04 6.85 6.97 1f93D1 ASN 71 H 0.14 0.20 0.26 -0.55 8.53 8.58 1f93D1 ASN 71 HA -0.17 0.17 0.53 -0.75 4.76 4.54 1f93D1 ASN 71 HB2 -0.21 0.04 -0.16 -0.04 2.88 2.51 1f93D1 ASN 71 HB3 -0.46 -0.14 -0.23 -0.04 2.79 1.91 1f93D1 ASN 71 HD21 0.00 -0.05 -0.02 -0.04 7.03 6.92 1f93D1 ASN 71 HD22 -0.54 0.62 0.10 -0.04 7.74 7.87 1f93D1 LYS 72 H 0.03 0.46 -0.07 -0.55 8.42 8.29 1f93D1 LYS 72 HA -0.00 0.35 1.08 -0.75 4.32 4.99 1f93D1 VAL 73 H 0.01 0.65 0.24 -0.55 8.24 8.58 1f93D1 VAL 73 HA -0.04 0.26 0.98 -0.75 4.13 4.57 1f93D1 VAL 73 HB 0.35 -0.03 0.08 -0.04 2.12 2.47 1f93D1 VAL 73 HG13 0.29 -0.01 -0.24 -0.04 0.97 0.97 1f93D1 VAL 73 HG23 0.09 0.02 -0.35 -0.04 0.95 0.66 1f93D1 HIS 74 H 0.14 0.69 0.30 -0.55 8.41 9.00 1f93D1 HIS 74 HA 0.25 0.15 0.95 -0.75 4.63 5.23 1f93D1 HIS 74 HB2 0.52 -0.05 0.17 -0.04 3.26 3.86 1f93D1 HIS 74 HB3 0.82 0.01 -0.00 -0.04 3.20 3.99 1f93D1 HIS 74 HD2 0.69 -0.01 -0.07 -0.04 6.97 7.53 1f93D1 HIS 74 HE1 0.14 0.03 -0.07 -0.04 7.75 7.81 1f93D1 ILE 75 H 0.25 0.56 0.30 -0.55 8.25 8.80 1f93D1 ILE 75 HA 0.51 0.25 1.14 -0.75 4.18 5.33 1f93D1 ILE 75 HB 0.43 0.00 0.06 -0.04 1.89 2.34 1f93D1 ILE 75 HG12 0.65 -0.01 -0.29 -0.04 1.49 1.80 1f93D1 ILE 75 HG13 0.57 0.05 -0.29 -0.04 1.21 1.50 1f93D1 ILE 75 HG23 0.37 -0.02 -0.21 -0.04 0.93 1.03 1f93D1 ILE 75 HD13 0.49 0.00 -0.10 -0.04 0.88 1.23 1f93D1 THR 76 H 0.35 0.62 0.31 -0.55 8.28 9.01 1f93D1 THR 76 HA 0.47 0.31 1.12 -0.75 4.39 5.54 1f93D1 THR 76 HB 0.22 0.03 0.16 -0.04 4.32 4.69 1f93D1 THR 76 HG23 0.15 -0.02 -0.20 -0.04 1.22 1.12 1f93D1 LEU 77 H 0.30 0.69 0.35 -0.55 8.37 9.17 1f93D1 LEU 77 HA 0.08 0.20 1.07 -0.75 4.35 4.94 1f93D1 LEU 77 HB2 0.06 -0.05 0.07 -0.04 1.64 1.69 1f93D1 LEU 77 HB3 0.07 -0.05 0.03 -0.04 1.64 1.65 1f93D1 LEU 77 HG 0.33 -0.02 -0.35 -0.04 1.64 1.57 1f93D1 LEU 77 HD13 -0.17 0.02 -0.09 -0.04 0.93 0.64 1f93D1 LEU 77 HD23 -0.00 0.03 -0.12 -0.04 0.89 0.75 1f93D1 SER 78 H 0.09 0.48 0.28 -0.55 8.46 8.76 1f93D1 SER 78 HA 0.08 0.02 0.35 -0.75 4.49 4.19 1f93D1 SER 78 HB2 0.07 0.14 -0.07 -0.04 3.95 4.04 1f93D1 SER 78 HB3 0.04 -0.04 -0.22 -0.04 3.93 3.67 1f93D1 THR 79 H 0.06 0.34 0.22 -0.55 8.28 8.35 1f93D1 THR 79 HA 0.20 0.19 0.93 -0.75 4.39 4.96 1f93D1 THR 79 HB 0.11 0.05 -0.05 -0.04 4.32 4.39 1f93D1 THR 79 HG23 0.07 0.05 -0.22 -0.04 1.22 1.08 1f93D1 HIS 80 H 0.33 0.24 0.09 -0.55 8.41 8.53 1f93D1 HIS 80 HA 0.03 0.08 0.42 -0.75 4.63 4.40 1f93D1 HIS 80 HB2 0.03 -0.03 0.21 -0.04 3.26 3.43 1f93D1 HIS 80 HB3 0.02 0.06 0.04 -0.04 3.20 3.28 1f93D1 HIS 80 HD2 0.02 0.01 0.01 -0.04 6.97 6.97 1f93D1 HIS 80 HE1 0.02 0.05 -0.02 -0.04 7.75 7.76 1f93D1 GLU 81 H 0.15 0.14 -0.02 -0.55 8.60 8.32 1f93D1 GLU 81 HA 0.06 0.07 0.31 -0.75 4.29 3.98 1f93D1 GLU 81 HB2 0.04 0.06 0.19 -0.04 2.09 2.34 1f93D1 GLU 81 HB3 0.05 0.01 0.13 -0.04 1.99 2.14 1f93D1 GLU 81 HG2 0.04 0.07 0.05 -0.04 2.34 2.46 1f93D1 GLU 81 HG3 0.08 -0.14 -0.01 -0.04 2.34 2.23 1f93D1 CYS 82 H 0.04 1.03 0.71 -0.55 8.50 9.72 1f93D1 CYS 82 HA 0.01 -0.02 0.32 -0.75 4.58 4.13 1f93D1 CYS 82 HB2 0.03 0.35 0.01 -0.04 2.97 3.31 1f93D1 CYS 82 HB3 0.02 -0.02 -0.36 -0.04 2.97 2.57 1f93D1 ALA 83 H 0.02 0.60 0.38 -0.55 8.40 8.86 1f93D1 ALA 83 HA -0.02 -0.05 0.45 -0.75 4.34 3.96 1f93D1 ALA 83 HB3 -0.01 0.02 0.12 -0.04 1.41 1.49 1f93D1 GLY 84 H 0.02 0.12 0.17 -0.55 8.43 8.19 1f93D1 GLY 84 HA2 0.02 0.49 0.47 -0.51 4.01 4.47 1f93D1 GLY 84 HA3 0.01 0.14 0.62 -0.51 4.01 4.28 1f93D1 LEU 85 H 0.01 0.17 0.10 -0.55 8.37 8.10 1f93D1 LEU 85 HA 0.01 0.02 0.58 -0.75 4.35 4.20 1f93D1 LEU 85 HB2 -0.01 0.03 0.07 -0.04 1.64 1.70 1f93D1 LEU 85 HB3 -0.02 -0.03 0.03 -0.04 1.64 1.58 1f93D1 LEU 85 HG 0.02 -0.02 -0.09 -0.04 1.64 1.52 1f93D1 LEU 85 HD13 0.01 0.02 -0.06 -0.04 0.93 0.86 1f93D1 LEU 85 HD23 0.02 0.00 -0.11 -0.04 0.89 0.76 1f93D1 SER 86 H -0.05 0.04 0.24 -0.55 8.46 8.14 1f93D1 SER 86 HA -0.03 0.15 0.70 -0.75 4.49 4.55 1f93D1 SER 86 HB2 -0.08 -0.02 -0.08 -0.04 3.95 3.73 1f93D1 SER 86 HB3 -0.06 0.01 0.10 -0.04 3.93 3.94 1f93D1 GLU 87 H -0.06 0.31 0.08 -0.55 8.60 8.38 1f93D1 GLU 87 HA -0.08 0.05 0.46 -0.75 4.29 3.97 1f93D1 ARG 88 H -0.16 0.34 -0.25 -0.55 8.46 7.83 1f93D1 ARG 88 HA -0.18 0.17 0.52 -0.75 4.34 4.09 1f93D1 ARG 88 HB2 -0.66 -0.10 -0.16 -0.04 1.90 0.94 1f93D1 ARG 88 HB3 -0.82 0.07 -0.05 -0.04 1.80 0.96 1f93D1 ARG 88 HG2 -0.18 0.11 0.14 -0.04 1.67 1.70 1f93D1 ARG 88 HG3 -0.19 -0.06 -0.52 -0.04 1.67 0.86 1f93D1 ARG 88 HD2 -0.25 -0.10 -0.08 -0.04 3.22 2.75 1f93D1 ARG 88 HD3 -0.18 0.15 -0.06 -0.04 3.22 3.09 1f93D1 ASP 89 H -0.17 0.09 0.13 -0.55 8.40 7.90 1f93D1 ASP 89 HA 0.09 0.17 0.43 -0.75 4.63 4.57 1f93D1 ASP 89 HB2 0.08 0.07 0.00 -0.04 2.71 2.83 1f93D1 ASP 89 HB3 -0.04 -0.19 0.23 -0.04 2.70 2.66 1f93D1 ILE 90 H -0.10 0.20 0.04 -0.55 8.25 7.84 1f93D1 ILE 90 HA -0.19 0.12 0.38 -0.75 4.18 3.73 1f93D1 ILE 90 HB -0.08 -0.04 0.05 -0.04 1.89 1.78 1f93D1 ILE 90 HG12 -0.07 0.03 -0.09 -0.04 1.49 1.32 1f93D1 ILE 90 HG13 -0.11 0.08 -0.09 -0.04 1.21 1.05 1f93D1 ILE 90 HG23 -0.07 0.04 -0.19 -0.04 0.93 0.66 1f93D1 ILE 90 HD13 -0.08 0.00 -0.05 -0.04 0.88 0.71 1f93D1 ASN 91 H -0.09 -0.01 -0.39 -0.55 8.53 7.50 1f93D1 ASN 91 HA -0.03 0.07 0.30 -0.75 4.76 4.34 1f93D1 ASN 91 HB2 -0.07 0.09 0.06 -0.04 2.88 2.91 1f93D1 ASN 91 HB3 -0.04 0.07 -0.05 -0.04 2.79 2.72 1f93D1 ASN 91 HD21 -0.04 0.02 -0.07 -0.04 7.03 6.90 1f93D1 ASN 91 HD22 -0.03 0.02 -0.04 -0.04 7.74 7.65 1f93D1 LEU 92 H -0.04 0.62 -0.13 -0.55 8.37 8.27 1f93D1 LEU 92 HA -0.01 0.04 0.33 -0.75 4.35 3.96 1f93D1 LEU 92 HB2 0.03 0.08 0.06 -0.04 1.64 1.76 1f93D1 LEU 92 HB3 0.02 -0.00 0.05 -0.04 1.64 1.67 1f93D1 LEU 92 HG -0.02 -0.04 -0.21 -0.04 1.64 1.32 1f93D1 LEU 92 HD13 -0.14 0.01 -0.03 -0.04 0.93 0.72 1f93D1 LEU 92 HD23 -0.18 0.02 -0.18 -0.04 0.89 0.51 1f93D1 ALA 93 H -0.14 0.50 -0.32 -0.55 8.40 7.90 1f93D1 ALA 93 HA -0.06 0.01 0.36 -0.75 4.34 3.90 1f93D1 ALA 93 HB3 -0.80 0.01 0.06 -0.04 1.41 0.64 1f93D1 SER 94 H -0.06 0.58 -0.15 -0.55 8.46 8.29 1f93D1 SER 94 HA 0.04 0.01 0.40 -0.75 4.49 4.18 1f93D1 SER 94 HB2 0.02 0.16 0.16 -0.04 3.95 4.25 1f93D1 SER 94 HB3 0.03 -0.04 -0.00 -0.04 3.93 3.87 1f93D1 PHE 95 H 0.18 0.47 -0.16 -0.55 8.34 8.27 1f93D1 PHE 95 HA 0.02 0.02 0.43 -0.75 4.62 4.34 1f93D1 PHE 95 HB2 -0.02 -0.00 0.07 -0.04 3.15 3.16 1f93D1 PHE 95 HB3 -0.02 0.12 0.11 -0.04 3.06 3.23 1f93D1 PHE 95 HD2 -0.03 0.02 -0.21 -0.04 7.28 7.03 1f93D1 PHE 95 HE2 -0.05 -0.01 -0.16 -0.04 7.38 7.12 1f93D1 PHE 95 HZ -0.03 0.02 -0.05 -0.04 7.32 7.21 1f93D1 ILE 96 H 0.25 0.56 -0.18 -0.55 8.25 8.33 1f93D1 ILE 96 HA 0.19 0.00 0.41 -0.75 4.18 4.03 1f93D1 ILE 96 HB 0.44 0.14 0.16 -0.04 1.89 2.59 1f93D1 ILE 96 HG12 0.10 -0.06 0.01 -0.04 1.49 1.50 1f93D1 ILE 96 HG13 0.19 0.24 0.05 -0.04 1.21 1.65 1f93D1 ILE 96 HG23 0.35 -0.02 -0.13 -0.04 0.93 1.09 1f93D1 ILE 96 HD13 0.26 -0.04 -0.14 -0.04 0.88 0.93 1f93D1 GLU 97 H 0.24 0.49 -0.24 -0.55 8.60 8.54 1f93D1 GLU 97 HA 0.30 -0.01 0.46 -0.75 4.29 4.30 1f93D1 GLU 97 HB2 0.17 0.17 0.17 -0.04 2.09 2.55 1f93D1 GLU 97 HB3 0.18 -0.04 0.03 -0.04 1.99 2.11 1f93D1 GLU 97 HG2 0.61 0.13 0.04 -0.04 2.34 3.07 1f93D1 GLU 97 HG3 0.37 -0.04 0.01 -0.04 2.34 2.64 1f93D1 GLN 98 H -0.01 0.40 -0.20 -0.55 8.47 8.10 1f93D1 GLN 98 HA -0.03 -0.01 0.39 -0.75 4.36 3.95 1f93D1 VAL 99 H -0.14 0.36 -0.27 -0.55 8.24 7.64 1f93D1 VAL 99 HA -0.06 0.07 0.50 -0.75 4.13 3.88 1f93D1 VAL 99 HB 0.07 0.05 0.13 -0.04 2.12 2.33 1f93D1 VAL 99 HG13 0.10 -0.00 -0.09 -0.04 0.97 0.94 1f93D1 VAL 99 HG23 -0.36 0.02 -0.03 -0.04 0.95 0.55 1f93D1 ALA 100 H 0.20 0.62 0.01 -0.55 8.40 8.69 1f93D1 ALA 100 HA 0.16 -0.02 0.32 -0.75 4.34 4.05 1f93D1 ALA 100 HB3 0.18 -0.02 0.12 -0.04 1.41 1.65 1f93D1 VAL 101 H 0.11 0.33 -0.01 -0.55 8.24 8.12 1f93D1 VAL 101 HA 0.05 -0.05 0.33 -0.75 4.13 3.71 1f93D1 VAL 101 HB 0.03 -0.07 0.01 -0.04 2.12 2.05 1f93D1 VAL 101 HG13 0.07 0.00 0.09 -0.04 0.97 1.08 1f93D1 VAL 101 HG23 0.03 0.05 -0.01 -0.04 0.95 0.98 1f93D1 SER 102 H 0.04 0.23 -0.59 -0.55 8.46 7.60 1f93D1 SER 102 HA 0.03 0.05 0.54 -0.75 4.49 4.35 1f93D1 SER 102 HB2 0.01 -0.11 0.09 -0.04 3.95 3.90 1f93D1 SER 102 HB3 0.01 -0.07 0.05 -0.04 3.93 3.88 1f93D1 THR 104 HA 0.04 0.01 0.10 -0.75 4.39 3.78 1f93D1 THR 104 HB 0.02 -0.03 0.05 -0.04 4.32 4.33 1f93D1 THR 104 HG23 0.02 -0.02 0.04 -0.04 1.22 1.23