============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 11 0.840 50.999 12.954 12.261 -99.200 -91.000 TYR 21 0.840 32.196 9.562 27.319 -99.200 -91.000 HIS 22 0.900 35.970 6.536 20.631 -99.200 -91.000 PHE 23 1.000 39.270 16.489 21.591 -99.200 -91.000 TYR 34 0.840 32.039 12.448 16.357 -99.200 -91.000 HIS 36 0.900 27.164 5.540 23.064 -99.200 -91.000 TRP 41 1.040 34.122 21.590 22.444 -99.200 -91.000 TRP6 41 1.020 36.208 21.437 21.335 -99.200 -91.000 PHE 63 1.000 45.075 19.806 21.495 -99.200 -91.000 TYR 66 0.840 50.243 24.914 14.136 -99.200 -91.000 TRP 74 1.040 40.115 26.097 18.422 -99.200 -91.000 TRP6 74 1.020 40.891 24.216 19.638 -99.200 -91.000 HIS 77 0.900 43.903 31.244 21.466 -99.200 -91.000 TYR 85 0.840 52.164 23.242 30.144 -99.200 -91.000 TYR 98 0.840 43.964 17.351 34.819 -99.200 -91.000 TRP 103 1.040 56.783 13.453 43.433 -99.200 -91.000 TRP6 103 1.020 56.273 11.223 42.837 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bwuP1 ARG 1 HA 0.05 -0.07 0.24 -0.75 4.34 3.81 1bwuP1 ARG 1 HB2 0.06 0.03 0.16 -0.04 1.90 2.12 1bwuP1 ARG 1 HB3 0.08 -0.02 0.10 -0.04 1.80 1.91 1bwuP1 ARG 1 HG2 0.08 0.02 -0.07 -0.04 1.67 1.66 1bwuP1 ARG 1 HG3 0.06 -0.21 0.02 -0.04 1.67 1.51 1bwuP1 ARG 1 HD2 0.06 -0.00 0.05 -0.04 3.22 3.28 1bwuP1 ARG 1 HD3 0.05 -0.01 0.10 -0.04 3.22 3.32 1bwuP1 ASN 2 H 0.05 -0.02 0.11 -0.55 8.53 8.13 1bwuP1 ASN 2 HA 0.05 0.08 0.41 -0.75 4.76 4.54 1bwuP1 ASN 2 HB2 0.04 0.28 0.19 -0.04 2.88 3.35 1bwuP1 ASN 2 HB3 0.03 -0.08 -0.19 -0.04 2.79 2.52 1bwuP1 ASN 2 HD21 0.01 -0.06 -0.07 -0.04 7.03 6.87 1bwuP1 ASN 2 HD22 0.02 0.00 -0.06 -0.04 7.74 7.66 1bwuP1 ILE 3 H 0.03 0.18 0.21 -0.55 8.25 8.13 1bwuP1 ILE 3 HA -0.00 0.37 1.06 -0.75 4.18 4.86 1bwuP1 ILE 3 HB 0.01 0.01 -0.13 -0.04 1.89 1.74 1bwuP1 ILE 3 HG12 0.02 -0.03 -0.52 -0.04 1.49 0.92 1bwuP1 ILE 3 HG13 0.01 0.07 -0.24 -0.04 1.21 1.01 1bwuP1 ILE 3 HG23 0.02 -0.01 -0.02 -0.04 0.93 0.87 1bwuP1 ILE 3 HD13 0.03 -0.01 -0.15 -0.04 0.88 0.70 1bwuP1 LEU 4 H -0.00 0.64 0.29 -0.55 8.37 8.75 1bwuP1 LEU 4 HA 0.05 0.12 0.85 -0.75 4.35 4.62 1bwuP1 LEU 4 HB2 0.03 0.00 0.10 -0.04 1.64 1.73 1bwuP1 LEU 4 HB3 0.07 0.01 0.00 -0.04 1.64 1.68 1bwuP1 LEU 4 HG 0.10 -0.02 -0.21 -0.04 1.64 1.46 1bwuP1 LEU 4 HD13 0.09 0.03 -0.19 -0.04 0.93 0.82 1bwuP1 LEU 4 HD23 0.27 -0.02 -0.16 -0.04 0.89 0.94 1bwuP1 THR 5 H 0.04 0.14 0.11 -0.55 8.28 8.03 1bwuP1 THR 5 HA 0.04 0.12 0.64 -0.75 4.39 4.44 1bwuP1 THR 5 HB 0.03 -0.00 0.12 -0.04 4.32 4.43 1bwuP1 THR 5 HG23 0.03 -0.00 -0.04 -0.04 1.22 1.17 1bwuP1 ASN 6 H 0.06 0.14 0.22 -0.55 8.53 8.40 1bwuP1 ASN 6 HA 0.11 0.02 0.44 -0.75 4.76 4.58 1bwuP1 ASN 6 HB2 0.08 -0.00 0.29 -0.04 2.88 3.20 1bwuP1 ASN 6 HB3 0.05 -0.00 0.17 -0.04 2.79 2.97 1bwuP1 ASN 6 HD21 0.08 -0.09 0.06 -0.04 7.03 7.05 1bwuP1 ASN 6 HD22 0.06 0.02 -0.12 -0.04 7.74 7.66 1bwuP1 ASP 7 H 0.09 0.55 0.29 -0.55 8.40 8.78 1bwuP1 ASP 7 HA 0.06 0.09 0.32 -0.75 4.63 4.35 1bwuP1 ASP 7 HB2 0.05 -0.07 -0.28 -0.04 2.71 2.37 1bwuP1 ASP 7 HB3 0.04 0.05 0.20 -0.04 2.70 2.95 1bwuP1 GLU 8 H 0.07 0.43 -0.01 -0.55 8.60 8.55 1bwuP1 GLU 8 HA 0.03 0.15 0.80 -0.75 4.29 4.52 1bwuP1 GLU 8 HB2 0.06 0.05 0.07 -0.04 2.09 2.24 1bwuP1 GLU 8 HB3 0.05 -0.01 0.11 -0.04 1.99 2.09 1bwuP1 GLU 8 HG2 0.04 0.07 -0.08 -0.04 2.34 2.32 1bwuP1 GLU 8 HG3 0.04 0.02 -0.17 -0.04 2.34 2.19 1bwuP1 GLY 9 H -0.03 0.24 0.20 -0.55 8.43 8.30 1bwuP1 GLY 9 HA2 0.07 0.23 0.98 -0.51 4.01 4.79 1bwuP1 GLY 9 HA3 -0.08 -0.03 0.16 -0.51 4.01 3.55 1bwuP1 LEU 10 H -0.03 0.55 0.32 -0.55 8.37 8.66 1bwuP1 LEU 10 HA -0.03 0.13 0.88 -0.75 4.35 4.58 1bwuP1 LEU 10 HB2 0.06 -0.11 0.12 -0.04 1.64 1.67 1bwuP1 LEU 10 HB3 0.06 0.20 -0.03 -0.04 1.64 1.83 1bwuP1 LEU 10 HG 0.17 -0.04 -0.21 -0.04 1.64 1.52 1bwuP1 LEU 10 HD13 0.21 -0.00 -0.18 -0.04 0.93 0.92 1bwuP1 LEU 10 HD23 0.10 0.02 -0.27 -0.04 0.89 0.70 1bwuP1 TYR 11 H 0.11 0.11 0.15 -0.55 8.29 8.11 1bwuP1 TYR 11 HA 0.03 0.22 0.88 -0.75 4.56 4.94 1bwuP1 TYR 11 HB2 0.03 0.01 0.07 -0.04 3.06 3.13 1bwuP1 TYR 11 HB3 0.02 -0.02 0.18 -0.04 2.98 3.12 1bwuP1 TYR 11 HD2 0.03 0.03 0.00 -0.04 7.15 7.17 1bwuP1 TYR 11 HE2 0.02 0.01 -0.04 -0.04 6.85 6.81 1bwuP1 ALA 12 H 0.17 0.12 0.18 -0.55 8.40 8.32 1bwuP1 ALA 12 HA 0.06 0.32 0.38 -0.75 4.34 4.35 1bwuP1 ALA 12 HB3 0.05 -0.05 0.10 -0.04 1.41 1.46 1bwuP1 GLY 13 H 0.04 0.65 0.28 -0.55 8.43 8.85 1bwuP1 GLY 13 HA2 0.03 -0.09 0.35 -0.51 4.01 3.80 1bwuP1 GLY 13 HA3 0.04 0.09 0.59 -0.51 4.01 4.22 1bwuP1 GLN 14 H 0.09 0.33 -0.59 -0.55 8.47 7.75 1bwuP1 GLN 14 HA 0.06 0.06 0.53 -0.75 4.36 4.26 1bwuP1 GLN 14 HB2 0.13 0.01 0.15 -0.04 2.15 2.40 1bwuP1 GLN 14 HB3 0.09 0.01 0.02 -0.04 2.02 2.11 1bwuP1 GLN 14 HG2 0.12 0.03 0.09 -0.04 2.40 2.60 1bwuP1 GLN 14 HG3 0.09 0.03 0.07 -0.04 2.39 2.53 1bwuP1 GLN 14 HE21 0.08 -0.01 0.00 -0.04 6.97 7.00 1bwuP1 GLN 14 HE22 0.07 0.01 -0.02 -0.04 7.69 7.72 1bwuP1 SER 15 H 0.06 0.23 0.24 -0.55 8.46 8.44 1bwuP1 SER 15 HA 0.11 0.07 0.78 -0.75 4.49 4.70 1bwuP1 SER 15 HB2 0.12 0.08 -0.02 -0.04 3.95 4.08 1bwuP1 SER 15 HB3 0.08 -0.06 -0.17 -0.04 3.93 3.73 1bwuP1 LEU 16 H 0.21 0.74 0.28 -0.55 8.37 9.05 1bwuP1 LEU 16 HA 0.12 0.13 0.68 -0.75 4.35 4.53 1bwuP1 LEU 16 HB2 0.26 -0.08 0.18 -0.04 1.64 1.95 1bwuP1 LEU 16 HB3 0.11 0.07 -0.08 -0.04 1.64 1.70 1bwuP1 LEU 16 HG 0.20 -0.02 -0.24 -0.04 1.64 1.54 1bwuP1 LEU 16 HD13 0.10 -0.00 -0.20 -0.04 0.93 0.79 1bwuP1 LEU 16 HD23 0.08 0.02 -0.34 -0.04 0.89 0.61 1bwuP1 ASP 17 H 0.11 0.32 0.00 -0.55 8.40 8.29 1bwuP1 ASP 17 HA 0.53 0.22 1.03 -0.75 4.63 5.65 1bwuP1 ASP 17 HB2 0.08 0.05 0.10 -0.04 2.71 2.90 1bwuP1 ASP 17 HB3 0.23 0.04 -0.02 -0.04 2.70 2.91 1bwuP1 VAL 18 H 0.22 0.66 0.08 -0.55 8.24 8.65 1bwuP1 VAL 18 HA 0.10 0.03 0.65 -0.75 4.13 4.15 1bwuP1 VAL 18 HB 0.05 -0.01 -0.07 -0.04 2.12 2.05 1bwuP1 VAL 18 HG13 0.02 -0.04 -0.15 -0.04 0.97 0.76 1bwuP1 VAL 18 HG23 0.04 0.05 -0.07 -0.04 0.95 0.92 1bwuP1 ASN 19 H 0.09 0.09 0.12 -0.55 8.53 8.28 1bwuP1 ASN 19 HA 0.04 0.01 0.34 -0.75 4.76 4.39 1bwuP1 ASN 19 HB2 0.29 0.23 0.08 -0.04 2.88 3.44 1bwuP1 ASN 19 HB3 0.09 0.00 0.27 -0.04 2.79 3.11 1bwuP1 ASN 19 HD21 0.04 -0.04 0.01 -0.04 7.03 7.00 1bwuP1 ASN 19 HD22 0.10 0.11 0.03 -0.04 7.74 7.94 1bwuP1 PRO 20 HA -0.30 0.12 0.54 -0.51 4.44 4.29 1bwuP1 PRO 20 HB2 -1.04 -0.18 0.09 -0.04 2.28 1.12 1bwuP1 PRO 20 HB3 -0.71 0.02 0.15 -0.04 2.02 1.44 1bwuP1 PRO 20 HG2 -1.14 0.06 0.10 -0.04 2.03 1.01 1bwuP1 PRO 20 HG3 -0.62 0.03 0.09 -0.04 2.03 1.48 1bwuP1 PRO 20 HD2 -0.07 0.11 0.28 -0.04 3.68 3.96 1bwuP1 PRO 20 HD3 -0.15 0.08 0.18 -0.04 3.65 3.72 1bwuP1 TYR 21 H -0.13 0.11 -0.26 -0.55 8.29 7.46 1bwuP1 TYR 21 HA -0.13 0.40 0.67 -0.75 4.56 4.75 1bwuP1 TYR 21 HB2 -0.08 0.16 0.06 -0.04 3.06 3.15 1bwuP1 TYR 21 HB3 -0.04 -0.04 0.03 -0.04 2.98 2.88 1bwuP1 TYR 21 HD2 -0.07 0.10 0.07 -0.04 7.15 7.21 1bwuP1 TYR 21 HE2 -0.05 -0.00 0.01 -0.04 6.85 6.76 1bwuP1 HIS 22 H 0.20 0.26 0.28 -0.55 8.41 8.60 1bwuP1 HIS 22 HA 0.17 0.31 0.71 -0.75 4.63 5.08 1bwuP1 HIS 22 HB2 0.21 -0.08 -0.02 -0.04 3.26 3.33 1bwuP1 HIS 22 HB3 0.16 -0.04 -0.13 -0.04 3.20 3.14 1bwuP1 HIS 22 HD2 0.03 -0.02 -0.11 -0.04 6.97 6.82 1bwuP1 HIS 22 HE1 0.05 -0.10 -0.06 -0.04 7.75 7.60 1bwuP1 PHE 23 H 0.37 0.57 0.29 -0.55 8.34 9.01 1bwuP1 PHE 23 HA 0.13 0.31 0.94 -0.75 4.62 5.25 1bwuP1 PHE 23 HB2 0.07 0.04 0.05 -0.04 3.15 3.27 1bwuP1 PHE 23 HB3 0.10 -0.10 0.10 -0.04 3.06 3.12 1bwuP1 PHE 23 HD2 0.11 0.01 -0.15 -0.04 7.28 7.20 1bwuP1 PHE 23 HE2 0.19 -0.02 -0.21 -0.04 7.38 7.29 1bwuP1 PHE 23 HZ -0.02 -0.01 -0.18 -0.04 7.32 7.07 1bwuP1 ILE 24 H -0.11 0.50 0.31 -0.55 8.25 8.40 1bwuP1 ILE 24 HA 0.05 0.20 0.89 -0.75 4.18 4.57 1bwuP1 ILE 24 HB 0.11 0.06 -0.23 -0.04 1.89 1.79 1bwuP1 ILE 24 HG12 0.04 -0.15 -0.59 -0.04 1.49 0.75 1bwuP1 ILE 24 HG13 0.05 0.24 -0.27 -0.04 1.21 1.19 1bwuP1 ILE 24 HG23 0.22 -0.01 -0.12 -0.04 0.93 0.98 1bwuP1 ILE 24 HD13 0.06 -0.02 -0.14 -0.04 0.88 0.74 1bwuP1 MET 25 H 0.02 0.60 0.10 -0.55 8.47 8.65 1bwuP1 MET 25 HA -0.06 0.05 0.69 -0.75 4.52 4.44 1bwuP1 MET 25 HB2 0.01 -0.08 -0.06 -0.04 2.15 1.98 1bwuP1 MET 25 HB3 0.03 0.25 0.02 -0.04 2.03 2.29 1bwuP1 MET 25 HG2 0.02 0.11 -0.46 -0.04 2.63 2.27 1bwuP1 MET 25 HG3 0.02 0.03 -0.36 -0.04 2.56 2.21 1bwuP1 MET 25 HE3 -0.03 0.03 -0.25 -0.04 2.10 1.80 1bwuP1 GLN 26 H -0.04 0.55 0.18 -0.55 8.47 8.61 1bwuP1 GLN 26 HA 0.02 0.05 0.48 -0.75 4.36 4.16 1bwuP1 GLN 26 HB2 -0.02 0.12 0.17 -0.04 2.15 2.38 1bwuP1 GLN 26 HB3 0.01 -0.18 0.17 -0.04 2.02 1.98 1bwuP1 GLN 26 HG2 0.07 0.02 -0.03 -0.04 2.40 2.42 1bwuP1 GLN 26 HG3 0.03 0.07 -0.06 -0.04 2.39 2.39 1bwuP1 GLN 26 HE21 0.06 0.01 -0.07 -0.04 6.97 6.93 1bwuP1 GLN 26 HE22 -0.01 -0.02 -0.05 -0.04 7.69 7.57 1bwuP1 GLU 27 H 0.01 0.14 0.14 -0.55 8.60 8.35 1bwuP1 GLU 27 HA 0.01 0.04 0.37 -0.75 4.29 3.96 1bwuP1 GLU 27 HB2 0.01 -0.03 0.00 -0.04 2.09 2.03 1bwuP1 GLU 27 HB3 0.01 0.01 0.05 -0.04 1.99 2.02 1bwuP1 GLU 27 HG2 0.01 0.04 0.03 -0.04 2.34 2.37 1bwuP1 GLU 27 HG3 0.01 0.04 0.03 -0.04 2.34 2.38 1bwuP1 ASP 28 H -0.01 0.04 -0.46 -0.55 8.40 7.42 1bwuP1 ASP 28 HA -0.01 0.43 0.55 -0.75 4.63 4.85 1bwuP1 ASP 28 HB2 -0.02 -0.14 -0.17 -0.04 2.71 2.33 1bwuP1 ASP 28 HB3 -0.01 -0.08 -0.19 -0.04 2.70 2.38 1bwuP1 CYS 29 H -0.01 0.36 0.10 -0.55 8.50 8.40 1bwuP1 CYS 29 HA -0.03 0.08 0.42 -0.75 4.58 4.29 1bwuP1 CYS 29 HB2 -0.02 0.08 0.13 -0.04 2.97 3.12 1bwuP1 CYS 29 HB3 -0.02 -0.06 -0.04 -0.04 2.97 2.81 1bwuP1 ASN 30 H -0.07 0.67 0.31 -0.55 8.53 8.90 1bwuP1 ASN 30 HA -0.19 -0.04 0.57 -0.75 4.76 4.35 1bwuP1 ASN 30 HB2 -0.10 -0.05 -0.35 -0.04 2.88 2.35 1bwuP1 ASN 30 HB3 -0.09 0.03 -0.02 -0.04 2.79 2.66 1bwuP1 ASN 30 HD21 -0.19 0.03 -0.08 -0.04 7.03 6.75 1bwuP1 ASN 30 HD22 -0.12 0.04 -0.15 -0.04 7.74 7.47 1bwuP1 LEU 31 H -0.31 0.04 0.15 -0.55 8.37 7.70 1bwuP1 LEU 31 HA -0.23 0.48 1.02 -0.75 4.35 4.86 1bwuP1 LEU 31 HB2 -0.20 -0.01 -0.03 -0.04 1.64 1.36 1bwuP1 LEU 31 HB3 -0.31 -0.10 0.11 -0.04 1.64 1.30 1bwuP1 LEU 31 HG -0.82 0.02 -0.21 -0.04 1.64 0.58 1bwuP1 LEU 31 HD13 -0.24 0.08 -0.26 -0.04 0.93 0.46 1bwuP1 LEU 31 HD23 0.29 -0.00 -0.16 -0.04 0.89 0.97 1bwuP1 VAL 32 H -0.25 0.52 0.33 -0.55 8.24 8.29 1bwuP1 VAL 32 HA -0.12 0.26 1.18 -0.75 4.13 4.68 1bwuP1 VAL 32 HB -0.69 0.07 -0.04 -0.04 2.12 1.41 1bwuP1 VAL 32 HG13 -0.26 -0.03 -0.14 -0.04 0.97 0.50 1bwuP1 VAL 32 HG23 -0.12 0.00 -0.05 -0.04 0.95 0.74 1bwuP1 LEU 33 H 0.08 0.61 0.34 -0.55 8.37 8.86 1bwuP1 LEU 33 HA 0.34 0.31 0.95 -0.75 4.35 5.20 1bwuP1 LEU 33 HB2 0.53 -0.03 -0.02 -0.04 1.64 2.09 1bwuP1 LEU 33 HB3 0.36 -0.12 0.22 -0.04 1.64 2.06 1bwuP1 LEU 33 HG 0.20 0.01 -0.27 -0.04 1.64 1.53 1bwuP1 LEU 33 HD13 0.13 0.02 -0.11 -0.04 0.93 0.93 1bwuP1 LEU 33 HD23 0.06 0.02 -0.03 -0.04 0.89 0.89 1bwuP1 TYR 34 H 0.28 0.60 0.29 -0.55 8.29 8.91 1bwuP1 TYR 34 HA 0.09 0.22 0.95 -0.75 4.56 5.07 1bwuP1 TYR 34 HB2 0.11 0.05 -0.02 -0.04 3.06 3.16 1bwuP1 TYR 34 HB3 0.06 0.04 -0.53 -0.04 2.98 2.51 1bwuP1 TYR 34 HD2 0.08 0.04 -0.57 -0.04 7.15 6.66 1bwuP1 TYR 34 HE2 0.02 -0.03 -0.12 -0.04 6.85 6.69 1bwuP1 ASP 35 H 0.16 0.68 0.10 -0.55 8.40 8.80 1bwuP1 ASP 35 HA -0.30 0.12 0.64 -0.75 4.63 4.33 1bwuP1 ASP 35 HB2 0.03 0.03 0.02 -0.04 2.71 2.75 1bwuP1 ASP 35 HB3 0.04 -0.05 0.20 -0.04 2.70 2.86 1bwuP1 HIS 36 H -0.34 0.47 -0.15 -0.55 8.41 7.83 1bwuP1 HIS 36 HA -0.08 0.07 0.38 -0.75 4.63 4.25 1bwuP1 HIS 36 HB2 -0.04 0.09 0.13 -0.04 3.26 3.41 1bwuP1 HIS 36 HB3 -0.04 0.01 0.12 -0.04 3.20 3.25 1bwuP1 HIS 36 HD2 -0.08 0.02 -0.14 -0.04 6.97 6.72 1bwuP1 HIS 36 HE1 -0.06 0.01 0.02 -0.04 7.75 7.67 1bwuP1 SER 37 H 0.13 0.15 0.41 -0.55 8.46 8.60 1bwuP1 SER 37 HA -0.12 0.18 0.73 -0.75 4.49 4.53 1bwuP1 SER 37 HB2 -0.01 0.01 -0.16 -0.04 3.95 3.75 1bwuP1 SER 37 HB3 0.01 -0.01 0.01 -0.04 3.93 3.90 1bwuP1 THR 38 H 0.14 0.47 0.23 -0.55 8.28 8.57 1bwuP1 THR 38 HA 0.13 0.10 0.70 -0.75 4.39 4.56 1bwuP1 THR 38 HB 0.10 0.00 0.19 -0.04 4.32 4.57 1bwuP1 THR 38 HG23 0.07 0.05 -0.06 -0.04 1.22 1.24 1bwuP1 SER 39 H 0.18 0.14 0.18 -0.55 8.46 8.41 1bwuP1 SER 39 HA -0.15 0.09 0.52 -0.75 4.49 4.20 1bwuP1 SER 39 HB2 0.05 0.01 0.06 -0.04 3.95 4.03 1bwuP1 SER 39 HB3 0.02 -0.01 0.12 -0.04 3.93 4.02 1bwuP1 VAL 40 H 0.01 0.57 0.45 -0.55 8.24 8.72 1bwuP1 VAL 40 HA 0.06 0.19 0.97 -0.75 4.13 4.59 1bwuP1 VAL 40 HB 0.09 -0.01 0.04 -0.04 2.12 2.20 1bwuP1 VAL 40 HG13 0.12 0.08 -0.03 -0.04 0.97 1.10 1bwuP1 VAL 40 HG23 0.14 -0.01 -0.08 -0.04 0.95 0.96 1bwuP1 TRP 41 H 0.11 0.25 0.37 -0.55 7.97 8.15 1bwuP1 TRP 41 HA -0.04 0.18 0.77 -0.75 4.62 4.77 1bwuP1 TRP 41 HB2 0.01 0.09 -0.16 -0.04 3.23 3.14 1bwuP1 TRP 41 HB3 0.05 -0.08 0.05 -0.04 3.23 3.20 1bwuP1 TRP 41 HD1 0.01 0.05 0.06 -0.04 7.22 7.30 1bwuP1 TRP 41 HE1 0.05 0.02 0.00 -0.04 10.20 10.23 1bwuP1 TRP 41 HE3 0.09 -0.11 -0.40 -0.04 7.59 7.13 1bwuP1 TRP 41 HZ2 0.13 0.03 -0.07 -0.04 7.44 7.49 1bwuP1 TRP 41 HZ3 -0.17 -0.07 -0.25 -0.04 7.13 6.60 1bwuP1 TRP 41 HH2 -0.66 -0.04 -0.15 -0.04 7.19 6.30 1bwuP1 ALA 42 H -1.27 0.40 0.23 -0.55 8.40 7.22 1bwuP1 ALA 42 HA -0.54 0.43 0.84 -0.75 4.34 4.31 1bwuP1 ALA 42 HB3 -0.38 -0.02 -0.00 -0.04 1.41 0.97 1bwuP1 SER 43 H -0.71 0.28 0.31 -0.55 8.46 7.80 1bwuP1 SER 43 HA -1.25 0.19 0.58 -0.75 4.49 3.26 1bwuP1 SER 43 HB2 -0.73 0.07 -0.02 -0.04 3.95 3.23 1bwuP1 SER 43 HB3 -1.69 0.06 0.06 -0.04 3.93 2.31 1bwuP1 ASN 44 H -0.46 -0.04 -0.22 -0.55 8.53 7.26 1bwuP1 ASN 44 HA -0.23 -0.06 0.27 -0.75 4.76 3.98 1bwuP1 ASN 44 HB2 -0.27 0.19 -0.26 -0.04 2.88 2.50 1bwuP1 ASN 44 HB3 -0.16 0.03 0.22 -0.04 2.79 2.83 1bwuP1 ASN 44 HD21 -0.22 -0.01 -0.05 -0.04 7.03 6.72 1bwuP1 ASN 44 HD22 -0.23 0.06 -0.07 -0.04 7.74 7.46 1bwuP1 THR 45 H -0.22 -0.06 -0.12 -0.55 8.28 7.33 1bwuP1 THR 45 HA -0.08 0.25 0.77 -0.75 4.39 4.58 1bwuP1 THR 45 HB -0.04 -0.00 0.12 -0.04 4.32 4.36 1bwuP1 THR 45 HG23 -0.05 0.06 -0.20 -0.04 1.22 0.99 1bwuP1 GLY 46 H -0.12 -0.06 -0.18 -0.55 8.43 7.53 1bwuP1 GLY 46 HA2 -0.07 -0.00 0.04 -0.51 4.01 3.47 1bwuP1 GLY 46 HA3 -0.07 -0.03 0.12 -0.51 4.01 3.51 1bwuP1 ILE 47 H -0.03 0.13 -0.05 -0.55 8.25 7.74 1bwuP1 ILE 47 HA -0.02 0.13 0.72 -0.75 4.18 4.26 1bwuP1 ILE 47 HB -0.02 -0.03 0.13 -0.04 1.89 1.93 1bwuP1 ILE 47 HG12 -0.02 0.02 -0.02 -0.04 1.49 1.43 1bwuP1 ILE 47 HG13 -0.03 0.10 -0.65 -0.04 1.21 0.59 1bwuP1 ILE 47 HG23 -0.01 -0.00 -0.08 -0.04 0.93 0.80 1bwuP1 ILE 47 HD13 -0.01 -0.00 -0.04 -0.04 0.88 0.79 1bwuP1 LEU 48 H -0.02 0.18 0.03 -0.55 8.37 8.02 1bwuP1 LEU 48 HA -0.01 -0.04 0.38 -0.75 4.35 3.92 1bwuP1 LEU 48 HB2 -0.01 0.01 0.12 -0.04 1.64 1.72 1bwuP1 LEU 48 HB3 -0.01 0.05 0.06 -0.04 1.64 1.70 1bwuP1 LEU 48 HG -0.01 -0.04 0.02 -0.04 1.64 1.57 1bwuP1 LEU 48 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.89 1bwuP1 LEU 48 HD23 -0.00 0.01 -0.09 -0.04 0.89 0.77 1bwuP1 GLY 49 H -0.00 0.10 0.09 -0.55 8.43 8.07 1bwuP1 GLY 49 HA2 -0.00 -0.00 0.37 -0.51 4.01 3.87 1bwuP1 GLY 49 HA3 -0.00 0.17 0.62 -0.51 4.01 4.29 1bwuP1 LYS 50 H -0.01 0.53 -0.34 -0.55 8.42 8.04 1bwuP1 LYS 50 HA 0.00 0.07 0.56 -0.75 4.32 4.20 1bwuP1 LYS 50 HB2 -0.00 0.04 0.11 -0.04 1.87 1.97 1bwuP1 LYS 50 HB3 -0.01 -0.10 0.33 -0.04 1.79 1.97 1bwuP1 LYS 50 HG2 0.01 -0.03 -0.01 -0.04 1.46 1.38 1bwuP1 LYS 50 HG3 0.01 0.01 0.05 -0.04 1.46 1.49 1bwuP1 LYS 50 HD2 -0.00 0.03 0.05 -0.04 1.69 1.73 1bwuP1 LYS 50 HD3 -0.01 -0.03 0.09 -0.04 1.68 1.69 1bwuP1 LYS 50 HE2 0.01 -0.08 -0.00 -0.04 2.99 2.88 1bwuP1 LYS 50 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 1bwuP1 LYS 51 H 0.01 0.32 0.32 -0.55 8.42 8.51 1bwuP1 LYS 51 HA 0.01 0.21 0.72 -0.75 4.32 4.51 1bwuP1 LYS 51 HB2 0.01 0.06 0.11 -0.04 1.87 2.01 1bwuP1 LYS 51 HB3 0.01 -0.02 0.08 -0.04 1.79 1.82 1bwuP1 LYS 51 HG2 0.02 -0.37 0.24 -0.04 1.46 1.31 1bwuP1 LYS 51 HG3 0.01 0.08 0.20 -0.04 1.46 1.71 1bwuP1 LYS 51 HD2 0.01 -0.00 0.07 -0.04 1.69 1.72 1bwuP1 LYS 51 HD3 0.01 -0.00 0.06 -0.04 1.68 1.70 1bwuP1 LYS 51 HE2 0.00 -0.00 0.04 -0.04 2.99 2.98 1bwuP1 LYS 51 HE3 0.00 -0.01 0.05 -0.04 2.99 3.00 1bwuP1 GLY 52 H 0.03 0.14 0.19 -0.55 8.43 8.24 1bwuP1 GLY 52 HA2 0.04 0.03 0.36 -0.51 4.01 3.93 1bwuP1 GLY 52 HA3 0.03 0.09 0.64 -0.51 4.01 4.27 1bwuP1 CYS 53 H 0.05 0.01 -0.07 -0.55 8.50 7.94 1bwuP1 CYS 53 HA 0.07 0.41 0.62 -0.75 4.58 4.92 1bwuP1 CYS 53 HB2 0.02 -0.01 -0.20 -0.04 2.97 2.74 1bwuP1 CYS 53 HB3 0.02 0.01 -0.04 -0.04 2.97 2.92 1bwuP1 LYS 54 H 0.08 0.32 0.30 -0.55 8.42 8.56 1bwuP1 LYS 54 HA 0.03 0.36 0.94 -0.75 4.32 4.89 1bwuP1 LYS 54 HB2 0.11 -0.04 0.05 -0.04 1.87 1.95 1bwuP1 LYS 54 HB3 -0.02 -0.02 -0.09 -0.04 1.79 1.62 1bwuP1 LYS 54 HG2 0.23 0.00 -0.09 -0.04 1.46 1.56 1bwuP1 LYS 54 HG3 0.17 0.06 -0.41 -0.04 1.46 1.24 1bwuP1 LYS 54 HD2 0.28 0.00 -0.09 -0.04 1.69 1.84 1bwuP1 LYS 54 HD3 0.10 0.01 -0.09 -0.04 1.68 1.66 1bwuP1 LYS 54 HE2 -0.03 -0.03 -0.16 -0.04 2.99 2.72 1bwuP1 LYS 54 HE3 -0.18 -0.01 -0.14 -0.04 2.99 2.61 1bwuP1 ALA 55 H -0.05 0.66 0.26 -0.55 8.40 8.72 1bwuP1 ALA 55 HA -0.20 0.26 0.94 -0.75 4.34 4.59 1bwuP1 ALA 55 HB3 -0.12 -0.02 -0.00 -0.04 1.41 1.22 1bwuP1 VAL 56 H -0.13 0.61 0.21 -0.55 8.24 8.38 1bwuP1 VAL 56 HA 0.10 0.31 1.17 -0.75 4.13 4.95 1bwuP1 VAL 56 HB -0.00 -0.02 -0.31 -0.04 2.12 1.75 1bwuP1 VAL 56 HG13 0.11 -0.02 -0.10 -0.04 0.97 0.93 1bwuP1 VAL 56 HG23 0.06 0.01 -0.51 -0.04 0.95 0.46 1bwuP1 LEU 57 H 0.23 0.69 0.22 -0.55 8.37 8.97 1bwuP1 LEU 57 HA 0.37 0.06 0.71 -0.75 4.35 4.74 1bwuP1 LEU 57 HB2 0.21 0.05 0.06 -0.04 1.64 1.91 1bwuP1 LEU 57 HB3 0.12 -0.07 0.06 -0.04 1.64 1.71 1bwuP1 LEU 57 HG -0.02 -0.05 -0.16 -0.04 1.64 1.37 1bwuP1 LEU 57 HD13 -0.02 0.02 -0.30 -0.04 0.93 0.59 1bwuP1 LEU 57 HD23 0.02 0.03 -0.33 -0.04 0.89 0.57 1bwuP1 GLN 58 H 0.08 0.58 0.32 -0.55 8.47 8.90 1bwuP1 GLN 58 HA 0.06 0.11 0.49 -0.75 4.36 4.27 1bwuP1 GLN 58 HB2 0.00 -0.08 0.13 -0.04 2.15 2.17 1bwuP1 GLN 58 HB3 0.03 -0.10 0.12 -0.04 2.02 2.02 1bwuP1 GLN 58 HG2 0.06 0.04 -0.00 -0.04 2.40 2.46 1bwuP1 GLN 58 HG3 0.08 0.14 0.04 -0.04 2.39 2.61 1bwuP1 GLN 58 HE21 0.03 0.04 -0.03 -0.04 6.97 6.97 1bwuP1 GLN 58 HE22 0.01 -0.14 -0.00 -0.04 7.69 7.51 1bwuP1 ALA 59 H 0.05 0.20 0.17 -0.55 8.40 8.27 1bwuP1 ALA 59 HA 0.15 0.11 0.42 -0.75 4.34 4.26 1bwuP1 ALA 59 HB3 0.07 0.03 0.13 -0.04 1.41 1.60 1bwuP1 ASP 60 H 0.00 0.03 -0.27 -0.55 8.40 7.62 1bwuP1 ASP 60 HA 0.04 0.43 0.15 -0.75 4.63 4.49 1bwuP1 ASP 60 HB2 -0.02 -0.03 -0.00 -0.04 2.71 2.61 1bwuP1 ASP 60 HB3 0.01 0.03 -0.08 -0.04 2.70 2.61 1bwuP1 GLY 61 H -0.27 0.38 -0.72 -0.55 8.43 7.27 1bwuP1 GLY 61 HA2 -0.91 0.08 0.11 -0.51 4.01 2.78 1bwuP1 GLY 61 HA3 -0.91 0.11 0.47 -0.51 4.01 3.17 1bwuP1 ASN 62 H -0.13 0.05 -0.27 -0.55 8.53 7.63 1bwuP1 ASN 62 HA -0.12 -0.03 0.83 -0.75 4.76 4.69 1bwuP1 ASN 62 HB2 -0.09 0.05 -0.03 -0.04 2.88 2.77 1bwuP1 ASN 62 HB3 -0.08 0.05 -0.01 -0.04 2.79 2.71 1bwuP1 ASN 62 HD21 -0.33 0.06 -0.08 -0.04 7.03 6.64 1bwuP1 ASN 62 HD22 -0.13 0.06 -0.09 -0.04 7.74 7.55 1bwuP1 PHE 63 H -0.06 0.05 0.18 -0.55 8.34 7.96 1bwuP1 PHE 63 HA -0.05 0.27 0.83 -0.75 4.62 4.91 1bwuP1 PHE 63 HB2 -0.06 0.06 -0.02 -0.04 3.15 3.08 1bwuP1 PHE 63 HB3 -0.12 -0.10 0.18 -0.04 3.06 2.97 1bwuP1 PHE 63 HD2 0.24 -0.01 -0.21 -0.04 7.28 7.26 1bwuP1 PHE 63 HE2 0.32 0.02 -0.25 -0.04 7.38 7.44 1bwuP1 PHE 63 HZ 0.25 0.03 -0.21 -0.04 7.32 7.34 1bwuP1 VAL 64 H -0.19 0.54 0.23 -0.55 8.24 8.28 1bwuP1 VAL 64 HA -0.43 0.32 1.34 -0.75 4.13 4.61 1bwuP1 VAL 64 HB -0.27 0.02 0.00 -0.04 2.12 1.84 1bwuP1 VAL 64 HG13 -0.73 0.07 -0.08 -0.04 0.97 0.19 1bwuP1 VAL 64 HG23 -0.23 -0.03 -0.24 -0.04 0.95 0.41 1bwuP1 VAL 65 H -0.21 0.63 0.44 -0.55 8.24 8.55 1bwuP1 VAL 65 HA -0.12 0.34 0.96 -0.75 4.13 4.56 1bwuP1 VAL 65 HB 0.05 -0.19 0.18 -0.04 2.12 2.12 1bwuP1 VAL 65 HG13 -0.02 0.01 -0.17 -0.04 0.97 0.76 1bwuP1 VAL 65 HG23 0.26 0.01 -0.08 -0.04 0.95 1.10 1bwuP1 TYR 66 H 0.05 0.55 0.36 -0.55 8.29 8.70 1bwuP1 TYR 66 HA -0.00 0.29 1.14 -0.75 4.56 5.23 1bwuP1 TYR 66 HB2 -0.01 -0.04 0.04 -0.04 3.06 3.00 1bwuP1 TYR 66 HB3 0.00 0.10 -0.09 -0.04 2.98 2.94 1bwuP1 TYR 66 HD2 -0.03 0.02 -0.59 -0.04 7.15 6.51 1bwuP1 TYR 66 HE2 -0.04 -0.03 -0.14 -0.04 6.85 6.60 1bwuP1 ASP 67 H 0.13 0.75 0.21 -0.55 8.40 8.95 1bwuP1 ASP 67 HA 0.05 0.08 0.42 -0.75 4.63 4.43 1bwuP1 ASP 67 HB2 0.05 0.11 -0.00 -0.04 2.71 2.83 1bwuP1 ASP 67 HB3 0.07 -0.20 -0.08 -0.04 2.70 2.45 1bwuP1 ALA 68 H 0.04 0.17 0.07 -0.55 8.40 8.14 1bwuP1 ALA 68 HA 0.05 0.27 0.41 -0.75 4.34 4.32 1bwuP1 ALA 68 HB3 0.03 0.02 0.16 -0.04 1.41 1.58 1bwuP1 GLU 69 H 0.04 0.01 -0.38 -0.55 8.60 7.72 1bwuP1 GLU 69 HA 0.02 0.19 0.58 -0.75 4.29 4.32 1bwuP1 GLU 69 HB2 0.03 -0.03 0.10 -0.04 2.09 2.14 1bwuP1 GLU 69 HB3 0.02 0.04 0.12 -0.04 1.99 2.13 1bwuP1 GLU 69 HG2 0.02 -0.07 -0.00 -0.04 2.34 2.25 1bwuP1 GLU 69 HG3 0.02 0.03 0.01 -0.04 2.34 2.35 1bwuP1 GLY 70 H 0.03 0.47 -0.58 -0.55 8.43 7.80 1bwuP1 GLY 70 HA2 -0.03 0.04 0.22 -0.51 4.01 3.73 1bwuP1 GLY 70 HA3 -0.05 -0.01 0.25 -0.51 4.01 3.69 1bwuP1 ARG 71 H 0.12 -0.01 -0.40 -0.55 8.46 7.61 1bwuP1 ARG 71 HA 0.15 0.19 0.81 -0.75 4.34 4.74 1bwuP1 ARG 71 HB2 0.07 -0.11 -0.03 -0.04 1.90 1.78 1bwuP1 ARG 71 HB3 0.06 0.06 0.04 -0.04 1.80 1.92 1bwuP1 ARG 71 HG2 0.05 0.04 -0.04 -0.04 1.67 1.68 1bwuP1 ARG 71 HG3 0.05 0.17 -0.10 -0.04 1.67 1.76 1bwuP1 ARG 71 HD2 0.03 -0.04 -0.03 -0.04 3.22 3.14 1bwuP1 ARG 71 HD3 0.03 0.01 -0.00 -0.04 3.22 3.22 1bwuP1 SER 72 H 0.11 0.14 0.14 -0.55 8.46 8.30 1bwuP1 SER 72 HA -0.40 0.21 0.74 -0.75 4.49 4.28 1bwuP1 SER 72 HB2 -0.18 -0.01 -0.08 -0.04 3.95 3.63 1bwuP1 SER 72 HB3 -0.20 -0.01 0.03 -0.04 3.93 3.71 1bwuP1 LEU 73 H -0.18 0.71 0.35 -0.55 8.37 8.70 1bwuP1 LEU 73 HA 0.01 0.15 0.75 -0.75 4.35 4.50 1bwuP1 LEU 73 HB2 -0.02 0.01 -0.11 -0.04 1.64 1.47 1bwuP1 LEU 73 HB3 0.05 -0.01 -0.09 -0.04 1.64 1.55 1bwuP1 LEU 73 HG 0.00 -0.04 -0.12 -0.04 1.64 1.44 1bwuP1 LEU 73 HD13 0.01 0.02 0.03 -0.04 0.93 0.94 1bwuP1 LEU 73 HD23 0.02 -0.00 -0.18 -0.04 0.89 0.69 1bwuP1 TRP 74 H 0.01 0.20 0.28 -0.55 7.97 7.92 1bwuP1 TRP 74 HA -0.08 0.17 0.59 -0.75 4.62 4.54 1bwuP1 TRP 74 HB2 -0.06 0.20 -0.07 -0.04 3.23 3.25 1bwuP1 TRP 74 HB3 -0.09 -0.13 -0.05 -0.04 3.23 2.91 1bwuP1 TRP 74 HD1 0.01 0.08 0.05 -0.04 7.22 7.31 1bwuP1 TRP 74 HE1 0.14 0.05 -0.04 -0.04 10.20 10.31 1bwuP1 TRP 74 HE3 -0.09 -0.10 -0.18 -0.04 7.59 7.17 1bwuP1 TRP 74 HZ2 0.43 0.07 -0.10 -0.04 7.44 7.80 1bwuP1 TRP 74 HZ3 0.14 -0.04 -0.20 -0.04 7.13 6.98 1bwuP1 TRP 74 HH2 0.46 -0.00 -0.11 -0.04 7.19 7.49 1bwuP1 ALA 75 H -0.96 0.33 0.16 -0.55 8.40 7.39 1bwuP1 ALA 75 HA -0.94 0.36 1.10 -0.75 4.34 4.11 1bwuP1 ALA 75 HB3 -0.80 -0.03 -0.04 -0.04 1.41 0.51 1bwuP1 SER 76 H -0.78 0.63 0.33 -0.55 8.46 8.10 1bwuP1 SER 76 HA -0.46 0.13 0.38 -0.75 4.49 3.77 1bwuP1 SER 76 HB2 -0.03 0.10 0.04 -0.04 3.95 4.01 1bwuP1 SER 76 HB3 0.03 0.05 0.13 -0.04 3.93 4.10 1bwuP1 HIS 77 H -0.48 -0.11 -0.28 -0.55 8.41 7.00 1bwuP1 HIS 77 HA -0.14 -0.08 0.21 -0.75 4.63 3.87 1bwuP1 HIS 77 HB2 -0.11 0.24 -0.09 -0.04 3.26 3.27 1bwuP1 HIS 77 HB3 -0.08 0.02 0.16 -0.04 3.20 3.26 1bwuP1 HIS 77 HD2 -0.11 -0.03 -0.05 -0.04 6.97 6.74 1bwuP1 HIS 77 HE1 -0.13 -0.01 0.01 -0.04 7.75 7.58 1bwuP1 SER 78 H -0.10 -0.19 -0.02 -0.55 8.46 7.61 1bwuP1 SER 78 HA -0.03 0.23 0.66 -0.75 4.49 4.60 1bwuP1 SER 78 HB2 -0.15 0.37 0.06 -0.04 3.95 4.19 1bwuP1 SER 78 HB3 -0.09 0.02 0.00 -0.04 3.93 3.82 1bwuP1 VAL 79 H -0.11 -0.18 -0.31 -0.55 8.24 7.09 1bwuP1 VAL 79 HA -0.14 0.31 0.16 -0.75 4.13 3.71 1bwuP1 VAL 79 HB -0.05 -0.16 -0.05 -0.04 2.12 1.82 1bwuP1 VAL 79 HG13 0.00 0.01 -0.23 -0.04 0.97 0.72 1bwuP1 VAL 79 HG23 -0.02 -0.01 -0.04 -0.04 0.95 0.84 1bwuP1 ARG 80 H -0.15 0.19 -0.01 -0.55 8.46 7.94 1bwuP1 ARG 80 HA 0.02 0.16 0.78 -0.75 4.34 4.54 1bwuP1 ARG 80 HB2 0.15 -0.04 0.03 -0.04 1.90 2.00 1bwuP1 ARG 80 HB3 0.09 -0.03 0.15 -0.04 1.80 1.96 1bwuP1 ARG 80 HG2 -0.02 0.02 -0.22 -0.04 1.67 1.41 1bwuP1 ARG 80 HG3 0.07 -0.07 -0.04 -0.04 1.67 1.59 1bwuP1 ARG 80 HD2 0.03 -0.07 0.01 -0.04 3.22 3.15 1bwuP1 ARG 80 HD3 0.01 0.13 -0.06 -0.04 3.22 3.25 1bwuP1 GLY 81 H 0.00 0.06 -0.46 -0.55 8.43 7.49 1bwuP1 GLY 81 HA2 0.03 -0.07 0.29 -0.51 4.01 3.76 1bwuP1 GLY 81 HA3 0.06 0.12 0.43 -0.51 4.01 4.11 1bwuP1 ASN 82 H 0.06 0.06 0.12 -0.55 8.53 8.22 1bwuP1 ASN 82 HA 0.13 0.03 0.29 -0.75 4.76 4.45 1bwuP1 ASN 82 HB2 0.05 -0.05 0.09 -0.04 2.88 2.93 1bwuP1 ASN 82 HB3 0.05 0.02 0.08 -0.04 2.79 2.90 1bwuP1 ASN 82 HD21 0.03 0.01 -0.01 -0.04 7.03 7.02 1bwuP1 ASN 82 HD22 0.03 -0.01 -0.00 -0.04 7.74 7.72 1bwuP1 GLY 83 H 0.18 0.31 0.24 -0.55 8.43 8.62 1bwuP1 GLY 83 HA2 -0.04 0.04 0.34 -0.51 4.01 3.83 1bwuP1 GLY 83 HA3 -0.15 0.08 0.44 -0.51 4.01 3.86 1bwuP1 ASN 84 H -0.47 0.13 0.17 -0.55 8.53 7.82 1bwuP1 ASN 84 HA -0.04 0.16 0.93 -0.75 4.76 5.05 1bwuP1 ASN 84 HB2 -0.13 -0.13 0.21 -0.04 2.88 2.78 1bwuP1 ASN 84 HB3 -0.07 0.05 0.07 -0.04 2.79 2.81 1bwuP1 ASN 84 HD21 -0.04 0.06 -0.07 -0.04 7.03 6.94 1bwuP1 ASN 84 HD22 -0.07 -0.06 -0.00 -0.04 7.74 7.56 1bwuP1 TYR 85 H 0.19 0.17 0.15 -0.55 8.29 8.25 1bwuP1 TYR 85 HA 0.02 0.27 1.05 -0.75 4.56 5.15 1bwuP1 TYR 85 HB2 0.01 -0.02 -0.09 -0.04 3.06 2.91 1bwuP1 TYR 85 HB3 -0.00 0.11 -0.05 -0.04 2.98 3.00 1bwuP1 TYR 85 HD2 0.01 0.04 -0.15 -0.04 7.15 7.01 1bwuP1 TYR 85 HE2 0.01 0.20 -0.15 -0.04 6.85 6.86 1bwuP1 VAL 86 H 0.14 0.66 0.25 -0.55 8.24 8.74 1bwuP1 VAL 86 HA 0.05 0.25 0.75 -0.75 4.13 4.43 1bwuP1 VAL 86 HB 0.04 0.01 -0.08 -0.04 2.12 2.05 1bwuP1 VAL 86 HG13 0.04 -0.03 -0.20 -0.04 0.97 0.74 1bwuP1 VAL 86 HG23 0.09 -0.01 -0.06 -0.04 0.95 0.93 1bwuP1 LEU 87 H -0.03 0.58 0.25 -0.55 8.37 8.62 1bwuP1 LEU 87 HA -0.17 0.31 1.04 -0.75 4.35 4.77 1bwuP1 LEU 87 HB2 -0.34 -0.03 -0.03 -0.04 1.64 1.20 1bwuP1 LEU 87 HB3 -0.20 -0.07 0.14 -0.04 1.64 1.48 1bwuP1 LEU 87 HG -0.37 0.11 -0.15 -0.04 1.64 1.19 1bwuP1 LEU 87 HD13 -1.03 -0.01 -0.17 -0.04 0.93 -0.32 1bwuP1 LEU 87 HD23 -0.25 -0.01 -0.30 -0.04 0.89 0.29 1bwuP1 VAL 88 H -0.14 0.56 0.31 -0.55 8.24 8.43 1bwuP1 VAL 88 HA -0.05 0.28 1.15 -0.75 4.13 4.76 1bwuP1 VAL 88 HB 0.04 -0.04 -0.15 -0.04 2.12 1.93 1bwuP1 VAL 88 HG13 0.07 0.00 -0.01 -0.04 0.97 0.99 1bwuP1 VAL 88 HG23 -0.00 0.02 -0.21 -0.04 0.95 0.71 1bwuP1 LEU 89 H -0.05 0.69 0.21 -0.55 8.37 8.67 1bwuP1 LEU 89 HA -0.20 0.09 0.71 -0.75 4.35 4.19 1bwuP1 LEU 89 HB2 -0.03 -0.06 0.02 -0.04 1.64 1.53 1bwuP1 LEU 89 HB3 -0.01 0.02 0.10 -0.04 1.64 1.72 1bwuP1 LEU 89 HG 0.10 0.14 -0.16 -0.04 1.64 1.67 1bwuP1 LEU 89 HD13 -0.02 0.02 -0.27 -0.04 0.93 0.61 1bwuP1 LEU 89 HD23 -0.12 -0.02 -0.12 -0.04 0.89 0.59 1bwuP1 GLN 90 H -0.16 0.54 0.10 -0.55 8.47 8.40 1bwuP1 GLN 90 HA -0.07 0.07 0.49 -0.75 4.36 4.10 1bwuP1 GLN 90 HB2 -0.12 0.21 0.07 -0.04 2.15 2.26 1bwuP1 GLN 90 HB3 -0.13 -0.27 -0.05 -0.04 2.02 1.52 1bwuP1 GLN 90 HG2 -0.04 -0.03 0.00 -0.04 2.40 2.29 1bwuP1 GLN 90 HG3 -0.02 0.02 0.03 -0.04 2.39 2.38 1bwuP1 GLN 90 HE21 0.01 -0.01 -0.09 -0.04 6.97 6.85 1bwuP1 GLN 90 HE22 -0.07 -0.03 -0.11 -0.04 7.69 7.44 1bwuP1 GLU 91 H -0.09 0.15 0.15 -0.55 8.60 8.27 1bwuP1 GLU 91 HA -0.17 0.19 0.37 -0.75 4.29 3.92 1bwuP1 GLU 91 HB2 -0.06 -0.03 0.07 -0.04 2.09 2.04 1bwuP1 GLU 91 HB3 -0.04 0.03 0.11 -0.04 1.99 2.04 1bwuP1 GLU 91 HG2 -0.02 0.06 0.03 -0.04 2.34 2.37 1bwuP1 GLU 91 HG3 -0.04 -0.02 0.10 -0.04 2.34 2.34 1bwuP1 ASP 92 H -0.17 0.00 -0.42 -0.55 8.40 7.26 1bwuP1 ASP 92 HA -0.15 0.20 0.65 -0.75 4.63 4.58 1bwuP1 ASP 92 HB2 -0.07 0.05 0.13 -0.04 2.71 2.78 1bwuP1 ASP 92 HB3 -0.08 -0.01 0.02 -0.04 2.70 2.60 1bwuP1 GLY 93 H -0.57 0.43 -0.53 -0.55 8.43 7.21 1bwuP1 GLY 93 HA2 -0.86 0.05 0.22 -0.51 4.01 2.91 1bwuP1 GLY 93 HA3 -0.35 0.10 0.48 -0.51 4.01 3.73 1bwuP1 ASN 94 H -0.21 -0.06 -0.44 -0.55 8.53 7.27 1bwuP1 ASN 94 HA -0.19 0.18 0.62 -0.75 4.76 4.61 1bwuP1 ASN 94 HB2 -0.13 0.04 -0.06 -0.04 2.88 2.68 1bwuP1 ASN 94 HB3 -0.15 -0.07 -0.09 -0.04 2.79 2.43 1bwuP1 ASN 94 HD21 -0.12 0.03 -0.04 -0.04 7.03 6.86 1bwuP1 ASN 94 HD22 -0.11 -0.04 -0.07 -0.04 7.74 7.48 1bwuP1 VAL 95 H -0.32 0.22 0.13 -0.55 8.24 7.72 1bwuP1 VAL 95 HA -0.37 0.28 0.93 -0.75 4.13 4.22 1bwuP1 VAL 95 HB -0.61 -0.02 0.12 -0.04 2.12 1.56 1bwuP1 VAL 95 HG13 -0.63 -0.01 -0.23 -0.04 0.97 0.06 1bwuP1 VAL 95 HG23 -0.97 0.02 -0.11 -0.04 0.95 -0.16 1bwuP1 VAL 96 H -0.29 0.47 0.22 -0.55 8.24 8.09 1bwuP1 VAL 96 HA -0.34 0.22 0.96 -0.75 4.13 4.22 1bwuP1 VAL 96 HB -0.60 -0.03 -0.00 -0.04 2.12 1.45 1bwuP1 VAL 96 HG13 -0.81 0.01 -0.13 -0.04 0.97 0.00 1bwuP1 VAL 96 HG23 -0.24 0.01 -0.29 -0.04 0.95 0.40 1bwuP1 ILE 97 H -0.31 0.24 0.05 -0.55 8.25 7.68 1bwuP1 ILE 97 HA -0.18 0.28 1.01 -0.75 4.18 4.54 1bwuP1 ILE 97 HB -0.14 0.01 0.17 -0.04 1.89 1.88 1bwuP1 ILE 97 HG12 -0.30 0.01 -0.14 -0.04 1.49 1.01 1bwuP1 ILE 97 HG13 -0.25 -0.03 -0.18 -0.04 1.21 0.71 1bwuP1 ILE 97 HG23 -0.06 0.01 -0.22 -0.04 0.93 0.62 1bwuP1 ILE 97 HD13 -0.15 0.00 -0.08 -0.04 0.88 0.61 1bwuP1 TYR 98 H -0.01 0.37 0.13 -0.55 8.29 8.23 1bwuP1 TYR 98 HA 0.01 0.10 0.72 -0.75 4.56 4.63 1bwuP1 TYR 98 HB2 -0.01 -0.02 0.11 -0.04 3.06 3.09 1bwuP1 TYR 98 HB3 -0.01 0.07 -0.01 -0.04 2.98 2.99 1bwuP1 TYR 98 HD2 -0.03 0.04 -0.02 -0.04 7.15 7.10 1bwuP1 TYR 98 HE2 -0.05 0.00 -0.05 -0.04 6.85 6.71 1bwuP1 GLY 99 H 0.16 0.21 0.19 -0.55 8.43 8.44 1bwuP1 GLY 99 HA2 0.09 0.11 1.07 -0.51 4.01 4.77 1bwuP1 GLY 99 HA3 0.37 0.03 0.19 -0.51 4.01 4.09 1bwuP1 SER 100 H -0.69 0.16 0.05 -0.55 8.46 7.43 1bwuP1 SER 100 HA -0.33 -0.22 0.49 -0.75 4.49 3.68 1bwuP1 SER 100 HB2 -0.03 0.24 0.28 -0.04 3.95 4.39 1bwuP1 SER 100 HB3 -0.06 0.06 0.06 -0.04 3.93 3.94 1bwuP1 ASP 101 H -0.14 -0.02 0.19 -0.55 8.40 7.89 1bwuP1 ASP 101 HA -0.03 0.02 0.49 -0.75 4.63 4.36 1bwuP1 ASP 101 HB2 -0.03 0.01 -0.01 -0.04 2.71 2.64 1bwuP1 ASP 101 HB3 -0.06 0.01 0.13 -0.04 2.70 2.73 1bwuP1 ILE 102 H 0.05 0.06 0.26 -0.55 8.25 8.08 1bwuP1 ILE 102 HA 0.04 0.20 0.84 -0.75 4.18 4.51 1bwuP1 ILE 102 HB 0.03 0.01 0.12 -0.04 1.89 2.01 1bwuP1 ILE 102 HG12 0.01 -0.04 0.03 -0.04 1.49 1.45 1bwuP1 ILE 102 HG13 0.02 -0.03 0.09 -0.04 1.21 1.25 1bwuP1 ILE 102 HG23 0.05 -0.02 -0.07 -0.04 0.93 0.84 1bwuP1 ILE 102 HD13 0.01 0.09 -0.15 -0.04 0.88 0.79 1bwuP1 TRP 103 H 0.15 0.12 0.19 -0.55 7.97 7.89 1bwuP1 TRP 103 HA -0.03 0.13 0.54 -0.75 4.62 4.50 1bwuP1 TRP 103 HB2 -0.03 0.18 -0.30 -0.04 3.23 3.05 1bwuP1 TRP 103 HB3 -0.03 -0.05 -0.14 -0.04 3.23 2.97 1bwuP1 TRP 103 HD1 -0.02 0.07 0.08 -0.04 7.22 7.31 1bwuP1 TRP 103 HE1 -0.02 0.01 -0.00 -0.04 10.20 10.15 1bwuP1 TRP 103 HE3 -0.03 -0.02 -0.25 -0.04 7.59 7.24 1bwuP1 TRP 103 HZ2 -0.02 0.02 -0.05 -0.04 7.44 7.36 1bwuP1 TRP 103 HZ3 -0.02 -0.01 -0.10 -0.04 7.13 6.96 1bwuP1 TRP 103 HH2 -0.02 0.01 -0.06 -0.04 7.19 7.09 1bwuP1 SER 104 H -1.14 0.36 0.16 -0.55 8.46 7.30 1bwuP1 SER 104 HA -0.39 0.11 0.64 -0.75 4.49 4.10 1bwuP1 SER 104 HB2 -0.17 0.13 -0.05 -0.04 3.95 3.82 1bwuP1 SER 104 HB3 -0.26 0.03 -0.09 -0.04 3.93 3.56 1bwuP1 THR 105 H -0.47 0.20 0.07 -0.55 8.28 7.52 1bwuP1 THR 105 HA -0.72 0.20 0.68 -0.75 4.39 3.80 1bwuP1 THR 105 HB -0.15 0.05 0.21 -0.04 4.32 4.39 1bwuP1 THR 105 HG23 -0.17 0.01 -0.01 -0.04 1.22 1.01 1bwuP1 ASN 106 H -0.33 0.07 -0.74 -0.55 8.53 6.98 1bwuP1 ASN 106 HA -0.15 0.05 0.09 -0.75 4.76 3.99 1bwuP1 ASN 106 HB2 -0.11 0.29 0.11 -0.04 2.88 3.12 1bwuP1 ASN 106 HB3 -0.09 -0.01 0.05 -0.04 2.79 2.71 1bwuP1 ASN 106 HD21 -0.08 0.01 -0.04 -0.04 7.03 6.88 1bwuP1 ASN 106 HD22 -0.07 -0.00 -0.02 -0.04 7.74 7.60