============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TRP 3 1.040 -38.693 7.846 -14.044 -99.200 -91.000 TRP6 3 1.020 -40.676 6.578 -13.718 -99.200 -91.000 PHE 5 1.000 -37.133 13.064 -4.370 -99.200 -91.000 HIS 17 0.900 -45.773 21.189 -11.424 -99.200 -91.000 PHE 22 1.000 -42.140 19.914 -2.475 -99.200 -91.000 TYR 25 0.840 -38.972 25.825 0.318 -99.200 -91.000 TYR 28 0.840 -28.042 22.412 1.833 -99.200 -91.000 HIS 48 0.900 -33.313 13.308 -2.296 -99.200 -91.000 TYR 52 0.840 -30.244 10.678 -4.583 -99.200 -91.000 PHE 63 1.000 -25.775 4.616 -7.518 -99.200 -91.000 TYR 69 0.840 -31.794 13.039 -8.369 -99.200 -91.000 TYR 73 0.840 -36.580 4.373 -6.714 -99.200 -91.000 TYR 75 0.840 -42.670 4.823 -6.816 -99.200 -91.000 PHE 94 1.000 -27.919 4.605 0.948 -99.200 -91.000 PHE 106 1.000 -39.045 17.109 -0.269 -99.200 -91.000 TYR 111 0.840 -43.798 25.471 -0.454 -99.200 -91.000 HIS 115 0.900 -37.661 30.424 4.099 -99.200 -91.000 TYR 123 0.840 -31.262 36.577 2.202 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hswA1 ALA 1 HA 0.09 0.11 0.06 -0.75 4.34 3.84 3hswA1 ALA 1 HB3 -0.05 -0.06 -0.28 -0.04 1.41 0.98 3hswA1 LEU 2 H 0.33 0.55 0.21 -0.55 8.37 8.91 3hswA1 LEU 2 HA 0.40 0.04 0.36 -0.75 4.35 4.40 3hswA1 LEU 2 HB2 -0.01 0.06 0.16 -0.04 1.64 1.81 3hswA1 LEU 2 HB3 0.14 -0.05 0.13 -0.04 1.64 1.82 3hswA1 LEU 2 HG 0.03 -0.03 -0.10 -0.04 1.64 1.49 3hswA1 LEU 2 HD13 -0.67 0.00 0.01 -0.04 0.93 0.23 3hswA1 LEU 2 HD23 -0.08 0.01 -0.02 -0.04 0.89 0.76 3hswA1 TRP 3 H 0.39 0.15 -0.16 -0.55 7.97 7.80 3hswA1 TRP 3 HA 0.07 0.02 0.21 -0.75 4.62 4.16 3hswA1 TRP 3 HB2 0.05 0.02 0.05 -0.04 3.23 3.31 3hswA1 TRP 3 HB3 0.04 0.01 0.08 -0.04 3.23 3.32 3hswA1 TRP 3 HD1 0.03 -0.00 -0.04 -0.04 7.22 7.17 3hswA1 TRP 3 HE1 -0.00 0.02 -0.02 -0.04 10.20 10.16 3hswA1 TRP 3 HE3 0.07 -0.02 -0.18 -0.04 7.59 7.42 3hswA1 TRP 3 HZ2 0.02 -0.01 -0.00 -0.04 7.44 7.41 3hswA1 TRP 3 HZ3 0.09 0.03 -0.04 -0.04 7.13 7.16 3hswA1 TRP 3 HH2 0.05 0.02 -0.00 -0.04 7.19 7.22 3hswA1 GLN 4 H -0.82 0.43 -0.26 -0.55 8.47 7.27 3hswA1 GLN 4 HA -0.64 0.02 0.39 -0.75 4.36 3.38 3hswA1 GLN 4 HB2 -0.80 0.28 0.12 -0.04 2.15 1.71 3hswA1 GLN 4 HB3 -0.69 -0.08 0.08 -0.04 2.02 1.29 3hswA1 GLN 4 HG2 -2.11 -0.02 0.03 -0.04 2.40 0.26 3hswA1 GLN 4 HG3 -2.40 -0.03 0.04 -0.04 2.39 -0.04 3hswA1 GLN 4 HE21 -0.29 -0.50 0.22 -0.04 6.97 6.36 3hswA1 GLN 4 HE22 -0.36 0.14 0.10 -0.04 7.69 7.52 3hswA1 PHE 5 H 0.09 0.50 -0.18 -0.55 8.34 8.21 3hswA1 PHE 5 HA -0.09 -0.00 0.32 -0.75 4.62 4.09 3hswA1 PHE 5 HB2 0.14 0.03 0.01 -0.04 3.15 3.29 3hswA1 PHE 5 HB3 0.12 0.13 0.13 -0.04 3.06 3.41 3hswA1 PHE 5 HD2 0.06 -0.04 -0.02 -0.04 7.28 7.24 3hswA1 PHE 5 HE2 -0.31 0.06 -0.03 -0.04 7.38 7.06 3hswA1 PHE 5 HZ -0.81 0.02 -0.09 -0.04 7.32 6.40 3hswA1 ARG 6 H 0.12 0.50 -0.04 -0.55 8.46 8.49 3hswA1 ARG 6 HA -0.10 -0.02 0.40 -0.75 4.34 3.87 3hswA1 ARG 6 HB2 0.15 0.13 0.16 -0.04 1.90 2.30 3hswA1 ARG 6 HB3 0.10 -0.01 -0.03 -0.04 1.80 1.81 3hswA1 ARG 6 HG2 0.07 -0.11 0.01 -0.04 1.67 1.60 3hswA1 ARG 6 HG3 0.08 0.04 -0.02 -0.04 1.67 1.73 3hswA1 ARG 6 HD2 0.13 0.04 -0.00 -0.04 3.22 3.35 3hswA1 ARG 6 HD3 0.11 -0.07 -0.01 -0.04 3.22 3.21 3hswA1 SER 7 H 0.09 0.50 -0.26 -0.55 8.46 8.24 3hswA1 SER 7 HA 0.09 0.08 0.65 -0.75 4.49 4.56 3hswA1 SER 7 HB2 0.19 -0.02 0.09 -0.04 3.95 4.17 3hswA1 SER 7 HB3 0.22 -0.03 0.03 -0.04 3.93 4.11 3hswA1 MET 8 H -0.05 0.53 -0.07 -0.55 8.47 8.33 3hswA1 MET 8 HA 0.06 -0.00 0.52 -0.75 4.52 4.34 3hswA1 MET 8 HB2 0.02 0.11 0.13 -0.04 2.15 2.36 3hswA1 MET 8 HB3 -0.04 -0.04 -0.12 -0.04 2.03 1.78 3hswA1 MET 8 HG2 -0.32 -0.06 -0.06 -0.04 2.63 2.16 3hswA1 MET 8 HG3 -0.50 0.11 -0.11 -0.04 2.56 2.02 3hswA1 MET 8 HE3 -0.39 -0.01 -0.11 -0.04 2.10 1.56 3hswA1 ILE 9 H -0.13 0.61 -0.13 -0.55 8.25 8.04 3hswA1 ILE 9 HA -0.11 0.02 0.42 -0.75 4.18 3.76 3hswA1 ILE 9 HB -0.06 0.12 0.14 -0.04 1.89 2.04 3hswA1 ILE 9 HG12 -0.47 -0.02 -0.05 -0.04 1.49 0.91 3hswA1 ILE 9 HG13 -0.55 0.08 0.03 -0.04 1.21 0.73 3hswA1 ILE 9 HG23 0.05 -0.00 -0.13 -0.04 0.93 0.81 3hswA1 ILE 9 HD13 -0.69 -0.04 -0.12 -0.04 0.88 -0.01 3hswA1 LYS 10 H 0.03 0.37 -0.11 -0.55 8.42 8.16 3hswA1 LYS 10 HA 0.06 0.19 0.29 -0.75 4.32 4.11 3hswA1 LYS 10 HB2 0.07 0.03 0.02 -0.04 1.87 1.94 3hswA1 LYS 10 HB3 0.05 0.02 0.06 -0.04 1.79 1.88 3hswA1 LYS 10 HG2 0.07 0.01 0.05 -0.04 1.46 1.54 3hswA1 LYS 10 HG3 0.07 0.06 0.03 -0.04 1.46 1.58 3hswA1 LYS 10 HD2 0.04 -0.02 0.03 -0.04 1.69 1.70 3hswA1 LYS 10 HD3 0.01 0.11 0.10 -0.04 1.68 1.86 3hswA1 LYS 10 HE2 0.07 -0.03 -0.06 -0.04 2.99 2.93 3hswA1 LYS 10 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 3hswA1 CYS 11 H 0.06 0.30 -0.62 -0.55 8.50 7.69 3hswA1 CYS 11 HA 0.05 -0.01 0.43 -0.75 4.58 4.30 3hswA1 CYS 11 HB2 0.12 0.00 0.05 -0.04 2.97 3.10 3hswA1 CYS 11 HB3 0.09 0.25 0.14 -0.04 2.97 3.40 3hswA1 ALA 12 H 0.02 0.40 -0.14 -0.55 8.40 8.12 3hswA1 ALA 12 HA 0.01 0.00 0.34 -0.75 4.34 3.95 3hswA1 ALA 12 HB3 -0.02 -0.01 -0.05 -0.04 1.41 1.28 3hswA1 ILE 13 H 0.03 0.69 -0.09 -0.55 8.25 8.33 3hswA1 ILE 13 HA 0.04 0.17 0.75 -0.75 4.18 4.39 3hswA1 ILE 13 HB 0.12 -0.07 0.05 -0.04 1.89 1.95 3hswA1 ILE 13 HG12 0.06 0.10 -0.14 -0.04 1.49 1.48 3hswA1 ILE 13 HG13 0.04 -0.06 -0.22 -0.04 1.21 0.93 3hswA1 ILE 13 HG23 0.07 -0.02 -0.11 -0.04 0.93 0.83 3hswA1 ILE 13 HD13 0.15 -0.04 -0.25 -0.04 0.88 0.70 3hswA1 PRO 14 HA 0.03 0.30 0.46 -0.51 4.44 4.73 3hswA1 PRO 14 HB2 0.02 -0.07 0.07 -0.04 2.28 2.25 3hswA1 PRO 14 HB3 0.02 -0.04 0.08 -0.04 2.02 2.05 3hswA1 PRO 14 HG2 0.02 -0.04 0.03 -0.04 2.03 2.00 3hswA1 PRO 14 HG3 0.02 0.15 0.02 -0.04 2.03 2.18 3hswA1 PRO 14 HD2 0.02 0.02 0.07 -0.04 3.68 3.75 3hswA1 PRO 14 HD3 0.03 0.32 -0.50 -0.04 3.65 3.46 3hswA1 GLY 15 H 0.02 0.11 -0.23 -0.55 8.43 7.77 3hswA1 GLY 15 HA2 0.00 0.07 0.40 -0.51 4.01 3.97 3hswA1 GLY 15 HA3 0.00 -0.04 0.33 -0.51 4.01 3.79 3hswA1 SER 16 H 0.03 0.58 -0.26 -0.55 8.46 8.26 3hswA1 SER 16 HA -0.00 0.13 0.98 -0.75 4.49 4.85 3hswA1 SER 16 HB2 0.04 -0.09 -0.10 -0.04 3.95 3.75 3hswA1 SER 16 HB3 0.06 0.04 -0.34 -0.04 3.93 3.65 3hswA1 HIS 17 H 0.02 0.20 0.04 -0.55 8.41 8.12 3hswA1 HIS 17 HA 0.00 0.26 0.91 -0.75 4.63 5.05 3hswA1 HIS 17 HB2 -0.04 0.10 -0.04 -0.04 3.26 3.25 3hswA1 HIS 17 HB3 -0.08 -0.01 0.18 -0.04 3.20 3.25 3hswA1 HIS 17 HD2 0.00 -0.01 -0.38 -0.04 6.97 6.54 3hswA1 HIS 17 HE1 -0.00 0.05 -0.03 -0.04 7.75 7.72 3hswA1 PRO 18 HA 0.31 0.07 0.21 -0.51 4.44 4.52 3hswA1 PRO 18 HB2 0.12 -0.07 0.08 -0.04 2.28 2.38 3hswA1 PRO 18 HB3 0.13 0.07 0.02 -0.04 2.02 2.20 3hswA1 PRO 18 HG2 0.08 0.21 0.11 -0.04 2.03 2.39 3hswA1 PRO 18 HG3 0.15 0.06 -0.05 -0.04 2.03 2.16 3hswA1 PRO 18 HD2 0.19 0.05 0.13 -0.04 3.68 4.00 3hswA1 PRO 18 HD3 0.13 0.43 -0.01 -0.04 3.65 4.15 3hswA1 LEU 19 H 0.19 0.16 -0.03 -0.55 8.37 8.14 3hswA1 LEU 19 HA 0.05 0.05 0.33 -0.75 4.35 4.02 3hswA1 LEU 19 HB2 0.03 0.04 -0.04 -0.04 1.64 1.63 3hswA1 LEU 19 HB3 0.05 0.04 0.03 -0.04 1.64 1.72 3hswA1 LEU 19 HG 0.12 0.01 0.02 -0.04 1.64 1.74 3hswA1 LEU 19 HD13 0.22 -0.01 0.03 -0.04 0.93 1.13 3hswA1 LEU 19 HD23 0.24 0.02 -0.02 -0.04 0.89 1.09 3hswA1 MET 20 H -0.58 0.04 -0.34 -0.55 8.47 7.05 3hswA1 MET 20 HA -0.22 0.09 0.48 -0.75 4.52 4.12 3hswA1 MET 20 HB2 -0.82 -0.08 0.03 -0.04 2.15 1.25 3hswA1 MET 20 HB3 -0.68 0.07 0.06 -0.04 2.03 1.44 3hswA1 MET 20 HG2 -0.17 0.06 -0.04 -0.04 2.63 2.44 3hswA1 MET 20 HG3 -0.18 -0.03 0.01 -0.04 2.56 2.33 3hswA1 MET 20 HE3 -0.06 0.00 -0.03 -0.04 2.10 1.97 3hswA1 ASP 21 H -0.28 0.37 0.01 -0.55 8.40 7.96 3hswA1 ASP 21 HA -0.32 0.10 0.55 -0.75 4.63 4.20 3hswA1 ASP 21 HB2 -0.80 -0.05 -0.03 -0.04 2.71 1.78 3hswA1 ASP 21 HB3 -1.52 -0.01 -0.09 -0.04 2.70 1.04 3hswA1 PHE 22 H -0.18 0.61 0.06 -0.55 8.34 8.28 3hswA1 PHE 22 HA -0.07 0.17 0.66 -0.75 4.62 4.63 3hswA1 PHE 22 HB2 -0.07 0.00 -0.05 -0.04 3.15 2.99 3hswA1 PHE 22 HB3 -0.34 -0.05 0.06 -0.04 3.06 2.69 3hswA1 PHE 22 HD2 -0.31 -0.04 -0.08 -0.04 7.28 6.81 3hswA1 PHE 22 HE2 -0.09 0.01 -0.15 -0.04 7.38 7.12 3hswA1 PHE 22 HZ -0.06 0.08 -0.15 -0.04 7.32 7.15 3hswA1 ASN 23 H 0.02 0.28 -0.29 -0.55 8.53 7.99 3hswA1 ASN 23 HA 0.10 0.08 0.78 -0.75 4.76 4.96 3hswA1 ASN 23 HB2 0.05 -0.07 0.08 -0.04 2.88 2.90 3hswA1 ASN 23 HB3 0.02 0.15 0.12 -0.04 2.79 3.04 3hswA1 ASN 23 HD21 0.02 -0.08 0.01 -0.04 7.03 6.95 3hswA1 ASN 23 HD22 0.01 0.06 -0.03 -0.04 7.74 7.75 3hswA1 ASN 24 H 0.07 0.14 0.29 -0.55 8.53 8.49 3hswA1 ASN 24 HA 0.04 0.09 0.35 -0.75 4.76 4.49 3hswA1 ASN 24 HB2 0.02 0.11 0.17 -0.04 2.88 3.14 3hswA1 ASN 24 HB3 0.01 -0.06 0.21 -0.04 2.79 2.91 3hswA1 ASN 24 HD21 0.01 -0.04 0.01 -0.04 7.03 6.97 3hswA1 ASN 24 HD22 0.00 0.01 0.02 -0.04 7.74 7.74 3hswA1 TYR 25 H 0.17 0.46 -0.05 -0.55 8.29 8.32 3hswA1 TYR 25 HA -0.01 0.14 0.84 -0.75 4.56 4.77 3hswA1 TYR 25 HB2 0.00 0.22 -0.08 -0.04 3.06 3.16 3hswA1 TYR 25 HB3 0.02 -0.07 0.02 -0.04 2.98 2.90 3hswA1 TYR 25 HD2 -0.10 0.02 -0.17 -0.04 7.15 6.85 3hswA1 TYR 25 HE2 -0.56 -0.07 -0.06 -0.04 6.85 6.11 3hswA1 GLY 26 H -0.40 0.92 0.25 -0.55 8.43 8.65 3hswA1 GLY 26 HA2 -0.19 0.08 0.36 -0.51 4.01 3.75 3hswA1 GLY 26 HA3 -0.12 -0.17 0.38 -0.51 4.01 3.59 3hswA1 CYS 27 H 0.05 -0.04 0.23 -0.55 8.50 8.19 3hswA1 CYS 27 HA -0.09 0.16 0.31 -0.75 4.58 4.20 3hswA1 CYS 27 HB2 0.18 -0.09 -0.02 -0.04 2.97 3.00 3hswA1 CYS 27 HB3 -0.17 0.28 0.08 -0.04 2.97 3.12 3hswA1 TYR 28 H 0.18 -0.07 0.04 -0.55 8.29 7.89 3hswA1 TYR 28 HA 0.06 0.33 0.98 -0.75 4.56 5.17 3hswA1 TYR 28 HB2 0.07 0.03 0.05 -0.04 3.06 3.17 3hswA1 TYR 28 HB3 0.09 0.03 -0.14 -0.04 2.98 2.91 3hswA1 TYR 28 HD2 0.04 -0.08 -0.10 -0.04 7.15 6.97 3hswA1 TYR 28 HE2 0.02 0.04 -0.37 -0.04 6.85 6.50 3hswA1 CYS 29 H 0.15 0.30 -0.02 -0.55 8.50 8.38 3hswA1 CYS 29 HA 0.20 0.12 0.79 -0.75 4.58 4.94 3hswA1 CYS 29 HB2 0.23 0.13 0.31 -0.04 2.97 3.60 3hswA1 CYS 29 HB3 0.16 0.39 0.14 -0.04 2.97 3.62 3hswA1 GLY 30 H 0.16 0.41 0.09 -0.55 8.43 8.54 3hswA1 GLY 30 HA2 0.09 -0.05 0.40 -0.51 4.01 3.94 3hswA1 GLY 30 HA3 0.07 0.05 0.53 -0.51 4.01 4.15 3hswA1 LEU 31 H 0.04 0.05 0.09 -0.55 8.37 8.00 3hswA1 LEU 31 HA 0.07 -0.01 0.30 -0.75 4.35 3.96 3hswA1 LEU 31 HB2 0.03 -0.03 0.11 -0.04 1.64 1.71 3hswA1 LEU 31 HB3 0.02 0.00 0.09 -0.04 1.64 1.71 3hswA1 LEU 31 HG 0.03 0.07 -0.25 -0.04 1.64 1.45 3hswA1 LEU 31 HD13 0.06 -0.02 0.05 -0.04 0.93 0.98 3hswA1 LEU 31 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.84 3hswA1 GLY 32 H 0.06 0.00 0.21 -0.55 8.43 8.16 3hswA1 GLY 32 HA2 0.05 -0.01 0.37 -0.51 4.01 3.91 3hswA1 GLY 32 HA3 0.01 -0.02 0.49 -0.51 4.01 3.98 3hswA1 GLY 33 H -0.07 0.19 0.22 -0.55 8.43 8.22 3hswA1 GLY 33 HA2 -0.42 0.30 0.48 -0.51 4.01 3.86 3hswA1 GLY 33 HA3 -0.61 0.01 0.45 -0.51 4.01 3.36 3hswA1 SER 34 H -0.64 0.42 0.21 -0.55 8.46 7.90 3hswA1 SER 34 HA -0.04 0.07 0.50 -0.75 4.49 4.28 3hswA1 SER 34 HB2 -0.03 -0.06 0.13 -0.04 3.95 3.95 3hswA1 SER 34 HB3 -0.08 -0.02 -0.13 -0.04 3.93 3.65 3hswA1 GLY 35 H 0.07 0.07 0.11 -0.55 8.43 8.13 3hswA1 GLY 35 HA2 0.07 -0.00 0.31 -0.51 4.01 3.88 3hswA1 GLY 35 HA3 0.07 -0.05 0.33 -0.51 4.01 3.85 3hswA1 THR 36 H 0.09 0.11 0.17 -0.55 8.28 8.10 3hswA1 THR 36 HA 0.08 0.19 0.83 -0.75 4.39 4.74 3hswA1 THR 36 HB 0.04 -0.01 0.10 -0.04 4.32 4.42 3hswA1 THR 36 HG23 0.02 0.05 -0.03 -0.04 1.22 1.22 3hswA1 PRO 37 HA 0.20 -0.04 0.44 -0.51 4.44 4.53 3hswA1 PRO 37 HB2 0.02 -0.09 -0.15 -0.04 2.28 2.02 3hswA1 PRO 37 HB3 0.00 0.09 -0.17 -0.04 2.02 1.90 3hswA1 PRO 37 HG2 -0.02 0.03 0.06 -0.04 2.03 2.06 3hswA1 PRO 37 HG3 -0.10 0.05 0.06 -0.04 2.03 2.00 3hswA1 PRO 37 HD2 -0.04 0.09 0.22 -0.04 3.68 3.91 3hswA1 PRO 37 HD3 -0.24 0.17 0.10 -0.04 3.65 3.65 3hswA1 VAL 38 H -0.02 -0.06 0.21 -0.55 8.24 7.83 3hswA1 VAL 38 HA -0.08 0.25 0.44 -0.75 4.13 3.99 3hswA1 VAL 38 HB -0.56 0.03 0.16 -0.04 2.12 1.71 3hswA1 VAL 38 HG13 -0.13 0.03 0.05 -0.04 0.97 0.88 3hswA1 VAL 38 HG23 -0.46 -0.06 0.05 -0.04 0.95 0.44 3hswA1 ASP 39 H -0.01 0.20 -0.34 -0.55 8.40 7.71 3hswA1 ASP 39 HA 0.01 0.22 0.62 -0.75 4.63 4.72 3hswA1 ASP 39 HB2 -0.02 -0.01 -0.15 -0.04 2.71 2.48 3hswA1 ASP 39 HB3 0.09 -0.43 -0.22 -0.04 2.70 2.10 3hswA1 GLU 40 H 0.04 0.24 0.16 -0.55 8.60 8.50 3hswA1 GLU 40 HA 0.03 0.17 0.75 -0.75 4.29 4.49 3hswA1 GLU 40 HB2 0.05 -0.01 0.24 -0.04 2.09 2.33 3hswA1 GLU 40 HB3 0.05 0.09 -0.12 -0.04 1.99 1.97 3hswA1 GLU 40 HG2 0.03 0.10 0.03 -0.04 2.34 2.46 3hswA1 GLU 40 HG3 0.03 -0.01 0.09 -0.04 2.34 2.41 3hswA1 LEU 41 H 0.06 0.18 0.02 -0.55 8.37 8.08 3hswA1 LEU 41 HA 0.01 0.18 0.37 -0.75 4.35 4.15 3hswA1 LEU 41 HB2 -0.03 0.23 0.14 -0.04 1.64 1.94 3hswA1 LEU 41 HB3 -0.09 -0.11 0.06 -0.04 1.64 1.45 3hswA1 LEU 41 HG -0.05 0.16 -0.08 -0.04 1.64 1.62 3hswA1 LEU 41 HD13 -0.75 -0.01 -0.06 -0.04 0.93 0.06 3hswA1 LEU 41 HD23 -0.52 -0.01 -0.07 -0.04 0.89 0.25 3hswA1 ASP 42 H 0.16 0.07 -0.18 -0.55 8.40 7.89 3hswA1 ASP 42 HA 0.18 0.10 0.25 -0.75 4.63 4.41 3hswA1 ASP 42 HB2 0.15 0.07 0.08 -0.04 2.71 2.96 3hswA1 ASP 42 HB3 0.07 -0.02 0.07 -0.04 2.70 2.78 3hswA1 ARG 43 H 0.05 0.25 -0.71 -0.55 8.46 7.50 3hswA1 ARG 43 HA -0.04 -0.01 0.47 -0.75 4.34 4.01 3hswA1 ARG 43 HB2 0.02 0.33 0.31 -0.04 1.90 2.52 3hswA1 ARG 43 HB3 0.02 0.08 0.08 -0.04 1.80 1.95 3hswA1 ARG 43 HG2 -0.03 -0.04 0.06 -0.04 1.67 1.63 3hswA1 ARG 43 HG3 -0.01 0.01 0.03 -0.04 1.67 1.66 3hswA1 ARG 43 HD2 -0.02 0.01 -0.00 -0.04 3.22 3.17 3hswA1 ARG 43 HD3 -0.01 0.03 -0.06 -0.04 3.22 3.14 3hswA1 CYS 44 H 0.09 0.64 0.00 -0.55 8.50 8.69 3hswA1 CYS 44 HA 0.09 -0.01 0.38 -0.75 4.58 4.28 3hswA1 CYS 44 HB2 0.38 0.11 0.10 -0.04 2.97 3.53 3hswA1 CYS 44 HB3 0.26 -0.04 0.05 -0.04 2.97 3.21 3hswA1 CYS 45 H 0.18 0.28 -0.44 -0.55 8.50 7.98 3hswA1 CYS 45 HA 0.32 0.01 0.41 -0.75 4.58 4.58 3hswA1 CYS 45 HB2 0.22 0.02 -0.09 -0.04 2.97 3.08 3hswA1 CYS 45 HB3 0.27 0.46 -0.40 -0.04 2.97 3.26 3hswA1 GLU 46 H 0.05 0.48 0.00 -0.55 8.60 8.58 3hswA1 GLU 46 HA -0.07 0.09 0.56 -0.75 4.29 4.12 3hswA1 GLU 46 HB2 -0.89 -0.02 0.12 -0.04 2.09 1.26 3hswA1 GLU 46 HB3 -0.27 0.05 0.19 -0.04 1.99 1.93 3hswA1 GLU 46 HG2 -0.29 -0.05 -0.17 -0.04 2.34 1.78 3hswA1 GLU 46 HG3 -1.12 0.02 -0.00 -0.04 2.34 1.20 3hswA1 THR 47 H -0.01 0.69 -0.04 -0.55 8.28 8.38 3hswA1 THR 47 HA -0.01 0.01 0.45 -0.75 4.39 4.08 3hswA1 THR 47 HB 0.03 0.17 0.09 -0.04 4.32 4.57 3hswA1 THR 47 HG23 -0.01 -0.02 -0.07 -0.04 1.22 1.09 3hswA1 HIS 48 H 0.16 0.40 -0.31 -0.55 8.41 8.12 3hswA1 HIS 48 HA -0.05 0.01 0.46 -0.75 4.63 4.30 3hswA1 HIS 48 HB2 -0.01 0.13 0.16 -0.04 3.26 3.49 3hswA1 HIS 48 HB3 0.03 0.15 0.20 -0.04 3.20 3.54 3hswA1 HIS 48 HD2 -0.29 0.21 -0.22 -0.04 6.97 6.63 3hswA1 HIS 48 HE1 -0.73 -0.06 -0.08 -0.04 7.75 6.83 3hswA1 ASP 49 H 0.12 0.74 0.01 -0.55 8.40 8.72 3hswA1 ASP 49 HA -0.06 -0.04 0.45 -0.75 4.63 4.22 3hswA1 ASP 49 HB2 0.13 0.16 0.29 -0.04 2.71 3.24 3hswA1 ASP 49 HB3 0.12 -0.09 0.02 -0.04 2.70 2.72 3hswA1 ASN 50 H 0.02 0.52 -0.35 -0.55 8.53 8.17 3hswA1 ASN 50 HA 0.03 0.02 0.39 -0.75 4.76 4.45 3hswA1 ASN 50 HB2 0.00 0.09 0.14 -0.04 2.88 3.08 3hswA1 ASN 50 HB3 0.02 -0.07 0.01 -0.04 2.79 2.70 3hswA1 ASN 50 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.96 3hswA1 ASN 50 HD22 0.02 -0.05 0.02 -0.04 7.74 7.69 3hswA1 CYS 51 H 0.02 0.63 -0.08 -0.55 8.50 8.52 3hswA1 CYS 51 HA 0.12 -0.02 0.52 -0.75 4.58 4.45 3hswA1 CYS 51 HB2 0.01 0.19 0.22 -0.04 2.97 3.36 3hswA1 CYS 51 HB3 0.03 0.09 0.17 -0.04 2.97 3.23 3hswA1 TYR 52 H 0.10 0.58 -0.28 -0.55 8.29 8.14 3hswA1 TYR 52 HA -0.18 -0.03 0.44 -0.75 4.56 4.04 3hswA1 TYR 52 HB2 -0.25 0.20 0.15 -0.04 3.06 3.12 3hswA1 TYR 52 HB3 -0.24 -0.06 0.06 -0.04 2.98 2.70 3hswA1 TYR 52 HD2 -0.52 0.01 -0.04 -0.04 7.15 6.55 3hswA1 TYR 52 HE2 -0.92 -0.07 -0.15 -0.04 6.85 5.67 3hswA1 ARG 53 H 0.05 0.31 -0.26 -0.55 8.46 8.01 3hswA1 ARG 53 HA 0.01 0.03 0.56 -0.75 4.34 4.19 3hswA1 ARG 53 HB2 0.04 0.02 0.14 -0.04 1.90 2.06 3hswA1 ARG 53 HB3 0.03 0.19 0.26 -0.04 1.80 2.24 3hswA1 ARG 53 HG2 0.02 0.00 -0.16 -0.04 1.67 1.49 3hswA1 ARG 53 HG3 0.02 -0.04 0.03 -0.04 1.67 1.64 3hswA1 ARG 53 HD2 0.03 -0.01 0.00 -0.04 3.22 3.20 3hswA1 ARG 53 HD3 0.03 -0.03 -0.00 -0.04 3.22 3.17 3hswA1 ASP 54 H 0.04 0.49 -0.10 -0.55 8.40 8.29 3hswA1 ASP 54 HA -0.03 0.06 0.37 -0.75 4.63 4.28 3hswA1 ASP 54 HB2 0.24 0.06 0.10 -0.04 2.71 3.06 3hswA1 ASP 54 HB3 0.07 -0.04 -0.06 -0.04 2.70 2.63 3hswA1 ALA 55 H -0.26 0.42 -0.07 -0.55 8.40 7.94 3hswA1 ALA 55 HA -0.72 -0.02 0.48 -0.75 4.34 3.33 3hswA1 ALA 55 HB3 -0.39 0.00 0.05 -0.04 1.41 1.03 3hswA1 LYS 56 H -0.10 0.53 -0.18 -0.55 8.42 8.11 3hswA1 LYS 56 HA 0.17 -0.08 0.40 -0.75 4.32 4.05 3hswA1 LYS 56 HB2 -0.01 0.16 0.26 -0.04 1.87 2.24 3hswA1 LYS 56 HB3 0.02 -0.05 0.03 -0.04 1.79 1.76 3hswA1 LYS 56 HG2 0.04 -0.11 0.08 -0.04 1.46 1.43 3hswA1 LYS 56 HG3 -0.03 0.09 0.13 -0.04 1.46 1.62 3hswA1 LYS 56 HD2 0.04 -0.04 0.07 -0.04 1.69 1.72 3hswA1 LYS 56 HD3 0.05 0.19 0.16 -0.04 1.68 2.04 3hswA1 LYS 56 HE2 0.03 0.02 0.05 -0.04 2.99 3.04 3hswA1 LYS 56 HE3 0.04 -0.05 0.05 -0.04 2.99 2.99 3hswA1 ASN 57 H -0.06 0.30 -0.56 -0.55 8.53 7.66 3hswA1 ASN 57 HA -0.03 0.06 0.47 -0.75 4.76 4.50 3hswA1 ASN 57 HB2 -0.04 0.07 0.17 -0.04 2.88 3.05 3hswA1 ASN 57 HB3 -0.03 -0.12 0.21 -0.04 2.79 2.81 3hswA1 ASN 57 HD21 -0.00 -0.05 -0.03 -0.04 7.03 6.91 3hswA1 ASN 57 HD22 -0.01 -0.01 0.00 -0.04 7.74 7.68 3hswA1 LEU 58 H -0.10 0.57 -0.42 -0.55 8.37 7.88 3hswA1 LEU 58 HA -0.09 0.06 0.82 -0.75 4.35 4.38 3hswA1 LEU 58 HB2 -0.19 0.27 0.22 -0.04 1.64 1.90 3hswA1 LEU 58 HB3 -0.15 -0.25 0.04 -0.04 1.64 1.24 3hswA1 LEU 58 HG -0.26 0.18 -0.09 -0.04 1.64 1.43 3hswA1 LEU 58 HD13 -0.64 -0.05 0.02 -0.04 0.93 0.22 3hswA1 LEU 58 HD23 -0.09 -0.03 0.01 -0.04 0.89 0.74 3hswA1 ASP 59 H -0.06 0.14 0.14 -0.55 8.40 8.07 3hswA1 ASP 59 HA -0.06 0.16 0.14 -0.75 4.63 4.12 3hswA1 ASP 59 HB2 -0.05 -0.01 -0.09 -0.04 2.71 2.52 3hswA1 ASP 59 HB3 -0.04 0.03 0.08 -0.04 2.70 2.73 3hswA1 SER 60 H -0.09 -0.00 -0.35 -0.55 8.46 7.47 3hswA1 SER 60 HA -0.08 0.08 0.25 -0.75 4.49 3.99 3hswA1 SER 60 HB2 -0.08 -0.04 -0.04 -0.04 3.95 3.74 3hswA1 SER 60 HB3 -0.06 0.01 0.06 -0.04 3.93 3.90 3hswA1 CYS 61 H -0.18 0.39 -0.39 -0.55 8.50 7.77 3hswA1 CYS 61 HA -0.36 -0.01 0.62 -0.75 4.58 4.08 3hswA1 CYS 61 HB2 -0.33 0.31 0.13 -0.04 2.97 3.04 3hswA1 CYS 61 HB3 -1.03 -0.08 -0.06 -0.04 2.97 1.76 3hswA1 LYS 62 H -0.36 0.14 0.05 -0.55 8.42 7.70 3hswA1 LYS 62 HA -0.20 0.26 0.89 -0.75 4.32 4.52 3hswA1 LYS 62 HB2 -0.12 0.08 -0.08 -0.04 1.87 1.71 3hswA1 LYS 62 HB3 -0.11 -0.07 0.18 -0.04 1.79 1.75 3hswA1 LYS 62 HG2 -0.05 0.07 0.04 -0.04 1.46 1.48 3hswA1 LYS 62 HG3 -0.05 -0.03 0.01 -0.04 1.46 1.34 3hswA1 LYS 62 HD2 -0.02 -0.08 -0.06 -0.04 1.69 1.49 3hswA1 LYS 62 HD3 -0.03 0.03 -0.49 -0.04 1.68 1.15 3hswA1 LYS 62 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 3hswA1 LYS 62 HE3 0.02 -0.13 -0.04 -0.04 2.99 2.80 3hswA1 PHE 63 H -0.26 0.23 -0.14 -0.55 8.34 7.62 3hswA1 PHE 63 HA -0.01 0.06 0.39 -0.75 4.62 4.30 3hswA1 PHE 63 HB2 -0.02 -0.03 -0.33 -0.04 3.15 2.73 3hswA1 PHE 63 HB3 -0.01 0.11 -0.24 -0.04 3.06 2.89 3hswA1 PHE 63 HD2 -0.06 0.05 -0.12 -0.04 7.28 7.11 3hswA1 PHE 63 HE2 -0.13 0.07 -0.30 -0.04 7.38 6.97 3hswA1 PHE 63 HZ -0.18 0.01 -0.07 -0.04 7.32 7.03 3hswA1 LEU 64 H 0.20 0.14 0.11 -0.55 8.37 8.27 3hswA1 LEU 64 HA 0.07 0.12 0.49 -0.75 4.35 4.28 3hswA1 LEU 64 HB2 0.09 0.04 0.16 -0.04 1.64 1.88 3hswA1 LEU 64 HB3 0.10 -0.00 0.14 -0.04 1.64 1.84 3hswA1 LEU 64 HG 0.06 0.01 0.01 -0.04 1.64 1.68 3hswA1 LEU 64 HD13 0.04 0.01 0.06 -0.04 0.93 1.00 3hswA1 LEU 64 HD23 0.06 0.00 0.02 -0.04 0.89 0.93 3hswA1 VAL 65 H 0.06 0.22 0.21 -0.55 8.24 8.18 3hswA1 VAL 65 HA 0.05 0.04 0.34 -0.75 4.13 3.81 3hswA1 VAL 65 HB 0.07 -0.07 -0.59 -0.04 2.12 1.49 3hswA1 VAL 65 HG13 0.07 0.02 -0.02 -0.04 0.97 0.99 3hswA1 VAL 65 HG23 0.05 0.00 0.03 -0.04 0.95 0.99 3hswA1 ASP 66 H 0.11 0.07 -1.84 -0.55 8.40 6.19 3hswA1 ASP 66 HA 0.15 0.07 0.06 -0.75 4.63 4.15 3hswA1 ASP 66 HB2 0.06 -0.08 -0.56 -0.04 2.71 2.10 3hswA1 ASP 66 HB3 0.07 0.07 0.21 -0.04 2.70 3.01 3hswA1 ASN 67 H 0.12 0.42 -0.24 -0.55 8.53 8.28 3hswA1 ASN 67 HA 0.04 0.23 0.77 -0.75 4.76 5.05 3hswA1 ASN 67 HB2 0.10 0.17 -0.23 -0.04 2.88 2.88 3hswA1 ASN 67 HB3 0.11 0.02 0.04 -0.04 2.79 2.92 3hswA1 ASN 67 HD21 0.20 -0.02 -0.03 -0.04 7.03 7.14 3hswA1 ASN 67 HD22 0.12 0.06 -0.05 -0.04 7.74 7.84 3hswA1 PRO 68 HA -1.39 0.05 0.46 -0.51 4.44 3.05 3hswA1 PRO 68 HB2 -1.10 0.03 0.03 -0.04 2.28 1.19 3hswA1 PRO 68 HB3 -1.26 0.03 0.09 -0.04 2.02 0.85 3hswA1 PRO 68 HG2 -0.47 0.17 0.15 -0.04 2.03 1.83 3hswA1 PRO 68 HG3 -0.90 0.04 0.02 -0.04 2.03 1.15 3hswA1 PRO 68 HD2 -0.08 0.12 0.27 -0.04 3.68 3.94 3hswA1 PRO 68 HD3 -0.15 0.31 0.02 -0.04 3.65 3.79 3hswA1 TYR 69 H 0.09 0.14 -0.39 -0.55 8.29 7.58 3hswA1 TYR 69 HA 0.15 0.13 0.25 -0.75 4.56 4.33 3hswA1 TYR 69 HB2 0.09 0.04 0.01 -0.04 3.06 3.16 3hswA1 TYR 69 HB3 0.10 -0.06 -0.05 -0.04 2.98 2.94 3hswA1 TYR 69 HD2 0.11 -0.04 0.02 -0.04 7.15 7.19 3hswA1 TYR 69 HE2 0.07 0.04 -0.03 -0.04 6.85 6.89 3hswA1 THR 70 H 0.08 0.45 -0.59 -0.55 8.28 7.67 3hswA1 THR 70 HA 0.14 0.02 0.50 -0.75 4.39 4.29 3hswA1 THR 70 HB 0.10 0.55 0.20 -0.04 4.32 5.13 3hswA1 THR 70 HG23 0.13 -0.03 0.02 -0.04 1.22 1.29 3hswA1 GLU 71 H 0.02 0.45 -0.33 -0.55 8.60 8.20 3hswA1 GLU 71 HA 0.11 0.04 0.52 -0.75 4.29 4.20 3hswA1 GLU 71 HB2 0.26 -0.12 0.01 -0.04 2.09 2.19 3hswA1 GLU 71 HB3 -0.06 0.32 0.25 -0.04 1.99 2.46 3hswA1 GLU 71 HG2 0.30 -0.06 -0.11 -0.04 2.34 2.43 3hswA1 GLU 71 HG3 0.16 0.05 -0.29 -0.04 2.34 2.22 3hswA1 SER 72 H 0.06 0.14 0.25 -0.55 8.46 8.36 3hswA1 SER 72 HA -0.30 0.16 0.60 -0.75 4.49 4.19 3hswA1 SER 72 HB2 0.07 0.00 0.06 -0.04 3.95 4.04 3hswA1 SER 72 HB3 0.05 -0.07 0.06 -0.04 3.93 3.93 3hswA1 TYR 73 H -0.57 0.02 0.21 -0.55 8.29 7.40 3hswA1 TYR 73 HA 0.04 0.21 1.08 -0.75 4.56 5.13 3hswA1 TYR 73 HB2 0.01 0.02 -0.06 -0.04 3.06 2.98 3hswA1 TYR 73 HB3 -0.00 0.02 -0.14 -0.04 2.98 2.82 3hswA1 TYR 73 HD2 -0.02 -0.02 -0.24 -0.04 7.15 6.83 3hswA1 TYR 73 HE2 -0.28 -0.01 -0.13 -0.04 6.85 6.39 3hswA1 SER 74 H 0.03 0.01 0.14 -0.55 8.46 8.10 3hswA1 SER 74 HA 0.17 -0.03 0.47 -0.75 4.49 4.34 3hswA1 SER 74 HB2 0.11 -0.17 -0.48 -0.04 3.95 3.37 3hswA1 SER 74 HB3 0.14 0.70 0.74 -0.04 3.93 5.48 3hswA1 TYR 75 H 0.43 0.11 0.19 -0.55 8.29 8.47 3hswA1 TYR 75 HA 0.04 0.12 1.09 -0.75 4.56 5.06 3hswA1 TYR 75 HB2 0.02 0.12 0.05 -0.04 3.06 3.21 3hswA1 TYR 75 HB3 0.11 -0.06 -0.18 -0.04 2.98 2.82 3hswA1 TYR 75 HD2 0.04 -0.07 -0.05 -0.04 7.15 7.03 3hswA1 TYR 75 HE2 -0.10 -0.00 -0.11 -0.04 6.85 6.60 3hswA1 SER 76 H 0.06 0.57 0.36 -0.55 8.46 8.90 3hswA1 SER 76 HA -0.33 0.16 0.79 -0.75 4.49 4.35 3hswA1 SER 76 HB2 -0.06 -0.01 0.05 -0.04 3.95 3.89 3hswA1 SER 76 HB3 -0.07 0.03 -0.03 -0.04 3.93 3.82 3hswA1 CYS 77 H -0.09 0.20 0.08 -0.55 8.50 8.14 3hswA1 CYS 77 HA 0.04 0.41 1.03 -0.75 4.58 5.31 3hswA1 CYS 77 HB2 0.14 -0.01 -0.20 -0.04 2.97 2.86 3hswA1 CYS 77 HB3 0.03 -0.00 0.13 -0.04 2.97 3.09 3hswA1 SER 78 H 0.01 0.49 0.06 -0.55 8.46 8.48 3hswA1 SER 78 HA 0.01 0.17 1.09 -0.75 4.49 5.00 3hswA1 SER 78 HB2 -0.00 -0.04 -0.03 -0.04 3.95 3.85 3hswA1 SER 78 HB3 0.00 0.04 0.12 -0.04 3.93 4.05 3hswA1 ASN 79 H 0.01 0.21 0.03 -0.55 8.53 8.24 3hswA1 ASN 79 HA 0.01 0.05 0.35 -0.75 4.76 4.42 3hswA1 ASN 79 HB2 0.01 0.03 0.15 -0.04 2.88 3.03 3hswA1 ASN 79 HB3 0.01 -0.04 0.01 -0.04 2.79 2.73 3hswA1 ASN 79 HD21 0.01 -0.17 0.04 -0.04 7.03 6.87 3hswA1 ASN 79 HD22 0.01 -0.10 0.32 -0.04 7.74 7.94 3hswA1 THR 80 H 0.02 0.10 -0.08 -0.55 8.28 7.77 3hswA1 THR 80 HA 0.02 0.25 0.17 -0.75 4.39 4.08 3hswA1 THR 80 HB 0.01 0.24 -0.05 -0.04 4.32 4.48 3hswA1 THR 80 HG23 0.01 -0.02 0.24 -0.04 1.22 1.41 3hswA1 GLU 81 H 0.02 -0.01 -0.62 -0.55 8.60 7.45 3hswA1 GLU 81 HA 0.01 0.23 0.93 -0.75 4.29 4.70 3hswA1 GLU 81 HB2 0.01 0.06 0.03 -0.04 2.09 2.14 3hswA1 GLU 81 HB3 0.01 -0.02 -0.09 -0.04 1.99 1.84 3hswA1 GLU 81 HG2 0.01 0.15 -0.18 -0.04 2.34 2.27 3hswA1 GLU 81 HG3 0.00 -0.09 -0.03 -0.04 2.34 2.18 3hswA1 ILE 82 H 0.01 0.18 -0.00 -0.55 8.25 7.89 3hswA1 ILE 82 HA 0.09 0.19 0.77 -0.75 4.18 4.48 3hswA1 ILE 82 HB -0.00 -0.01 0.05 -0.04 1.89 1.89 3hswA1 ILE 82 HG12 0.09 0.01 -0.09 -0.04 1.49 1.46 3hswA1 ILE 82 HG13 0.03 -0.05 -0.19 -0.04 1.21 0.96 3hswA1 ILE 82 HG23 0.08 -0.02 -0.10 -0.04 0.93 0.85 3hswA1 ILE 82 HD13 -0.03 0.04 -0.07 -0.04 0.88 0.78 3hswA1 THR 83 H 0.10 0.58 0.32 -0.55 8.28 8.73 3hswA1 THR 83 HA 0.01 0.17 0.68 -0.75 4.39 4.49 3hswA1 THR 83 HB 0.02 -0.10 0.11 -0.04 4.32 4.31 3hswA1 THR 83 HG23 0.00 0.00 -0.16 -0.04 1.22 1.02 3hswA1 CYS 84 H -0.02 0.20 0.01 -0.55 8.50 8.14 3hswA1 CYS 84 HA 0.02 0.07 0.79 -0.75 4.58 4.70 3hswA1 CYS 84 HB2 -0.07 -0.01 0.10 -0.04 2.97 2.95 3hswA1 CYS 84 HB3 -0.09 0.13 -0.04 -0.04 2.97 2.92 3hswA1 ASN 85 H 0.06 0.33 0.28 -0.55 8.53 8.65 3hswA1 ASN 85 HA 0.02 -0.03 0.45 -0.75 4.76 4.44 3hswA1 ASN 85 HB2 0.07 0.44 0.29 -0.04 2.88 3.64 3hswA1 ASN 85 HB3 0.05 -0.10 0.02 -0.04 2.79 2.71 3hswA1 ASN 85 HD21 0.03 -0.02 -0.04 -0.04 7.03 6.96 3hswA1 ASN 85 HD22 0.05 0.09 -0.06 -0.04 7.74 7.78 3hswA1 SER 86 H 0.01 0.11 0.21 -0.55 8.46 8.24 3hswA1 SER 86 HA -0.00 0.15 0.39 -0.75 4.49 4.28 3hswA1 SER 86 HB2 -0.00 0.02 0.09 -0.04 3.95 4.03 3hswA1 SER 86 HB3 -0.00 0.04 0.12 -0.04 3.93 4.05 3hswA1 LYS 87 H 0.02 -0.03 -0.21 -0.55 8.42 7.65 3hswA1 LYS 87 HA 0.02 0.16 0.54 -0.75 4.32 4.28 3hswA1 LYS 87 HB2 0.02 -0.03 0.01 -0.04 1.87 1.83 3hswA1 LYS 87 HB3 0.02 0.01 0.07 -0.04 1.79 1.86 3hswA1 LYS 87 HG2 0.01 0.04 -0.00 -0.04 1.46 1.46 3hswA1 LYS 87 HG3 0.01 -0.06 -0.06 -0.04 1.46 1.31 3hswA1 LYS 87 HD2 0.02 0.01 -0.01 -0.04 1.69 1.67 3hswA1 LYS 87 HD3 0.01 0.01 -0.01 -0.04 1.68 1.66 3hswA1 LYS 87 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 3hswA1 LYS 87 HE3 0.01 -0.09 0.01 -0.04 2.99 2.89 3hswA1 ASN 88 H 0.03 0.27 -0.51 -0.55 8.53 7.77 3hswA1 ASN 88 HA 0.06 -0.00 0.63 -0.75 4.76 4.69 3hswA1 ASN 88 HB2 0.01 0.10 0.01 -0.04 2.88 2.97 3hswA1 ASN 88 HB3 0.04 -0.15 -0.14 -0.04 2.79 2.50 3hswA1 ASN 88 HD21 0.06 0.09 -0.03 -0.04 7.03 7.11 3hswA1 ASN 88 HD22 -0.04 -0.08 -0.08 -0.04 7.74 7.50 3hswA1 ASN 89 H 0.05 0.06 0.15 -0.55 8.53 8.25 3hswA1 ASN 89 HA 0.02 0.21 0.62 -0.75 4.76 4.85 3hswA1 ASN 89 HB2 0.01 -0.03 0.18 -0.04 2.88 2.99 3hswA1 ASN 89 HB3 0.02 0.12 0.15 -0.04 2.79 3.04 3hswA1 ASN 89 HD21 0.03 0.02 0.04 -0.04 7.03 7.08 3hswA1 ASN 89 HD22 0.02 0.10 0.07 -0.04 7.74 7.89 3hswA1 ALA 90 H 0.01 0.18 0.13 -0.55 8.40 8.17 3hswA1 ALA 90 HA 0.03 0.15 0.24 -0.75 4.34 4.00 3hswA1 ALA 90 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 3hswA1 CYS 91 H 0.00 0.08 -0.19 -0.55 8.50 7.84 3hswA1 CYS 91 HA 0.05 0.13 0.40 -0.75 4.58 4.42 3hswA1 CYS 91 HB2 0.00 -0.03 -0.02 -0.04 2.97 2.88 3hswA1 CYS 91 HB3 0.02 0.06 -0.06 -0.04 2.97 2.94 3hswA1 GLU 92 H 0.08 0.04 -0.17 -0.55 8.60 8.01 3hswA1 GLU 92 HA 0.16 0.09 0.49 -0.75 4.29 4.27 3hswA1 GLU 92 HB2 0.08 0.04 0.09 -0.04 2.09 2.26 3hswA1 GLU 92 HB3 0.16 0.05 0.01 -0.04 1.99 2.17 3hswA1 GLU 92 HG2 0.14 0.11 0.00 -0.04 2.34 2.55 3hswA1 GLU 92 HG3 0.09 -0.13 0.05 -0.04 2.34 2.31 3hswA1 ALA 93 H 0.05 0.79 -0.24 -0.55 8.40 8.45 3hswA1 ALA 93 HA -0.07 0.03 0.39 -0.75 4.34 3.94 3hswA1 ALA 93 HB3 -0.00 0.05 -0.05 -0.04 1.41 1.36 3hswA1 PHE 94 H 0.16 0.39 -0.29 -0.55 8.34 8.05 3hswA1 PHE 94 HA -0.09 0.02 0.33 -0.75 4.62 4.13 3hswA1 PHE 94 HB2 -0.04 0.08 0.14 -0.04 3.15 3.29 3hswA1 PHE 94 HB3 -0.04 0.06 0.18 -0.04 3.06 3.22 3hswA1 PHE 94 HD2 -0.11 0.00 -0.25 -0.04 7.28 6.89 3hswA1 PHE 94 HE2 -0.08 0.16 0.01 -0.04 7.38 7.42 3hswA1 PHE 94 HZ -0.05 0.00 -0.03 -0.04 7.32 7.21 3hswA1 ILE 95 H 0.13 0.63 -0.02 -0.55 8.25 8.45 3hswA1 ILE 95 HA -0.20 -0.02 0.39 -0.75 4.18 3.60 3hswA1 ILE 95 HB 0.03 0.05 0.16 -0.04 1.89 2.10 3hswA1 ILE 95 HG12 0.01 0.21 0.09 -0.04 1.49 1.76 3hswA1 ILE 95 HG13 -0.44 0.03 0.07 -0.04 1.21 0.82 3hswA1 ILE 95 HG23 -0.14 0.01 -0.12 -0.04 0.93 0.64 3hswA1 ILE 95 HD13 -0.64 -0.04 -0.01 -0.04 0.88 0.15 3hswA1 CYS 96 H -0.24 0.96 -0.13 -0.55 8.50 8.54 3hswA1 CYS 96 HA -1.19 -0.07 0.24 -0.75 4.58 2.80 3hswA1 CYS 96 HB2 -0.67 0.10 0.05 -0.04 2.97 2.40 3hswA1 CYS 96 HB3 -0.33 0.11 0.12 -0.04 2.97 2.83 3hswA1 ASN 97 H -0.24 0.69 -0.17 -0.55 8.53 8.26 3hswA1 ASN 97 HA -0.20 -0.10 0.36 -0.75 4.76 4.06 3hswA1 ASN 97 HB2 -0.31 0.17 0.12 -0.04 2.88 2.82 3hswA1 ASN 97 HB3 -0.24 -0.07 -0.01 -0.04 2.79 2.44 3hswA1 ASN 97 HD21 -0.11 -0.00 -0.01 -0.04 7.03 6.86 3hswA1 ASN 97 HD22 -0.14 -0.08 0.02 -0.04 7.74 7.50 3hswA1 CYS 98 H -0.22 0.62 -0.11 -0.55 8.50 8.25 3hswA1 CYS 98 HA -0.11 0.02 0.62 -0.75 4.58 4.35 3hswA1 CYS 98 HB2 0.00 0.10 0.10 -0.04 2.97 3.13 3hswA1 CYS 98 HB3 0.04 -0.07 -0.01 -0.04 2.97 2.88 3hswA1 ASP 99 H -0.15 0.57 -0.10 -0.55 8.40 8.17 3hswA1 ASP 99 HA -0.60 -0.00 0.31 -0.75 4.63 3.59 3hswA1 ASP 99 HB2 -0.14 0.16 0.11 -0.04 2.71 2.80 3hswA1 ASP 99 HB3 0.07 -0.09 -0.03 -0.04 2.70 2.60 3hswA1 ARG 100 H -0.18 0.64 -0.02 -0.55 8.46 8.35 3hswA1 ARG 100 HA -0.09 -0.01 0.27 -0.75 4.34 3.76 3hswA1 ARG 100 HB2 -0.12 -0.05 -0.03 -0.04 1.90 1.65 3hswA1 ARG 100 HB3 -0.15 0.09 0.06 -0.04 1.80 1.76 3hswA1 ARG 100 HG2 -0.08 0.01 -0.37 -0.04 1.67 1.18 3hswA1 ARG 100 HG3 -0.06 -0.03 -0.11 -0.04 1.67 1.43 3hswA1 ARG 100 HD2 -0.09 -0.07 -0.10 -0.04 3.22 2.91 3hswA1 ARG 100 HD3 -0.12 0.04 -0.02 -0.04 3.22 3.09 3hswA1 ASN 101 H -0.13 0.55 -0.10 -0.55 8.53 8.30 3hswA1 ASN 101 HA -0.09 -0.02 0.46 -0.75 4.76 4.35 3hswA1 ASN 101 HB2 -0.10 0.21 0.19 -0.04 2.88 3.13 3hswA1 ASN 101 HB3 -0.08 -0.07 0.01 -0.04 2.79 2.61 3hswA1 ASN 101 HD21 -0.14 -0.09 -0.00 -0.04 7.03 6.76 3hswA1 ASN 101 HD22 -0.14 -0.00 -0.01 -0.04 7.74 7.54 3hswA1 ALA 102 H -0.15 0.48 -0.39 -0.55 8.40 7.79 3hswA1 ALA 102 HA -0.26 0.02 0.49 -0.75 4.34 3.84 3hswA1 ALA 102 HB3 -0.41 0.01 0.09 -0.04 1.41 1.06 3hswA1 ALA 103 H -0.18 0.66 -0.02 -0.55 8.40 8.31 3hswA1 ALA 103 HA -0.54 -0.03 0.37 -0.75 4.34 3.39 3hswA1 ALA 103 HB3 -0.13 0.01 -0.08 -0.04 1.41 1.17 3hswA1 ILE 104 H -0.13 0.71 -0.05 -0.55 8.25 8.24 3hswA1 ILE 104 HA -0.05 0.04 0.40 -0.75 4.18 3.81 3hswA1 ILE 104 HB -0.07 0.05 0.14 -0.04 1.89 1.97 3hswA1 ILE 104 HG12 -0.03 0.02 0.03 -0.04 1.49 1.47 3hswA1 ILE 104 HG13 -0.05 -0.03 0.02 -0.04 1.21 1.11 3hswA1 ILE 104 HG23 -0.03 -0.01 -0.09 -0.04 0.93 0.76 3hswA1 ILE 104 HD13 -0.05 -0.02 -0.07 -0.04 0.88 0.70 3hswA1 CYS 105 H -0.12 0.59 -0.24 -0.55 8.50 8.18 3hswA1 CYS 105 HA 0.00 -0.03 0.33 -0.75 4.58 4.13 3hswA1 CYS 105 HB2 -0.06 0.28 0.22 -0.04 2.97 3.38 3hswA1 CYS 105 HB3 -0.04 0.06 0.21 -0.04 2.97 3.16 3hswA1 PHE 106 H -0.16 0.77 0.02 -0.55 8.34 8.42 3hswA1 PHE 106 HA -0.12 -0.09 0.37 -0.75 4.62 4.02 3hswA1 PHE 106 HB2 -0.36 0.11 0.08 -0.04 3.15 2.94 3hswA1 PHE 106 HB3 -0.57 -0.06 -0.04 -0.04 3.06 2.35 3hswA1 PHE 106 HD2 -0.71 -0.07 -0.06 -0.04 7.28 6.41 3hswA1 PHE 106 HE2 -0.31 -0.07 -0.18 -0.04 7.38 6.78 3hswA1 PHE 106 HZ -0.04 -0.02 -0.10 -0.04 7.32 7.12 3hswA1 SER 107 H 0.02 0.54 -0.33 -0.55 8.46 8.15 3hswA1 SER 107 HA 0.07 -0.05 0.22 -0.75 4.49 3.98 3hswA1 SER 107 HB2 0.03 -0.01 0.06 -0.04 3.95 3.98 3hswA1 SER 107 HB3 0.01 -0.04 0.00 -0.04 3.93 3.86 3hswA1 LYS 108 H 0.05 0.33 -0.58 -0.55 8.42 7.67 3hswA1 LYS 108 HA 0.04 0.12 0.74 -0.75 4.32 4.46 3hswA1 LYS 108 HB2 0.02 0.09 0.04 -0.04 1.87 1.98 3hswA1 LYS 108 HB3 0.03 -0.12 0.04 -0.04 1.79 1.70 3hswA1 LYS 108 HG2 0.02 -0.06 -0.01 -0.04 1.46 1.36 3hswA1 LYS 108 HG3 0.02 0.03 -0.25 -0.04 1.46 1.22 3hswA1 LYS 108 HD2 0.00 0.09 -0.08 -0.04 1.69 1.66 3hswA1 LYS 108 HD3 0.01 -0.08 -0.04 -0.04 1.68 1.53 3hswA1 LYS 108 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.88 3hswA1 LYS 108 HE3 0.00 -0.06 -0.02 -0.04 2.99 2.88 3hswA1 ALA 109 H 0.08 0.34 0.03 -0.55 8.40 8.30 3hswA1 ALA 109 HA 0.05 0.02 0.69 -0.75 4.34 4.35 3hswA1 ALA 109 HB3 0.06 -0.04 0.00 -0.04 1.41 1.40 3hswA1 PRO 110 HA 0.09 0.15 0.66 -0.51 4.44 4.84 3hswA1 PRO 110 HB2 0.07 -0.04 -0.09 -0.04 2.28 2.17 3hswA1 PRO 110 HB3 0.06 0.08 0.10 -0.04 2.02 2.21 3hswA1 PRO 110 HG2 0.06 -0.15 0.14 -0.04 2.03 2.04 3hswA1 PRO 110 HG3 0.05 0.08 0.10 -0.04 2.03 2.21 3hswA1 PRO 110 HD2 0.05 -0.05 0.29 -0.04 3.68 3.93 3hswA1 PRO 110 HD3 0.05 0.30 0.11 -0.04 3.65 4.06 3hswA1 TYR 111 H 0.18 0.23 0.11 -0.55 8.29 8.26 3hswA1 TYR 111 HA 0.01 0.08 0.75 -0.75 4.56 4.65 3hswA1 TYR 111 HB2 0.00 0.12 0.01 -0.04 3.06 3.15 3hswA1 TYR 111 HB3 0.01 -0.02 0.10 -0.04 2.98 3.02 3hswA1 TYR 111 HD2 -0.08 -0.04 -0.22 -0.04 7.15 6.77 3hswA1 TYR 111 HE2 -0.31 0.04 -0.11 -0.04 6.85 6.43 3hswA1 ASN 112 H -0.06 0.19 0.04 -0.55 8.53 8.15 3hswA1 ASN 112 HA 0.02 0.18 0.88 -0.75 4.76 5.08 3hswA1 ASN 112 HB2 0.14 -0.03 0.10 -0.04 2.88 3.05 3hswA1 ASN 112 HB3 -0.16 -0.05 0.01 -0.04 2.79 2.55 3hswA1 ASN 112 HD21 0.09 0.04 -0.08 -0.04 7.03 7.04 3hswA1 ASN 112 HD22 0.18 -0.06 -0.05 -0.04 7.74 7.77 3hswA1 LYS 113 H 0.03 0.22 0.11 -0.55 8.42 8.23 3hswA1 LYS 113 HA 0.11 0.13 0.37 -0.75 4.32 4.17 3hswA1 LYS 113 HB2 0.04 -0.03 0.17 -0.04 1.87 2.01 3hswA1 LYS 113 HB3 0.01 0.06 0.00 -0.04 1.79 1.83 3hswA1 LYS 113 HG2 0.16 0.05 0.05 -0.04 1.46 1.68 3hswA1 LYS 113 HG3 0.21 0.01 0.02 -0.04 1.46 1.65 3hswA1 LYS 113 HD2 0.04 0.03 0.01 -0.04 1.69 1.73 3hswA1 LYS 113 HD3 0.05 -0.00 0.03 -0.04 1.68 1.71 3hswA1 LYS 113 HE2 0.02 0.02 -0.01 -0.04 2.99 2.97 3hswA1 LYS 113 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 3hswA1 GLU 114 H -0.15 0.03 -0.17 -0.55 8.60 7.76 3hswA1 GLU 114 HA -0.16 0.09 0.29 -0.75 4.29 3.76 3hswA1 GLU 114 HB2 -0.54 -0.06 -0.01 -0.04 2.09 1.44 3hswA1 GLU 114 HB3 -0.42 0.05 -0.01 -0.04 1.99 1.56 3hswA1 GLU 114 HG2 -0.17 0.04 0.04 -0.04 2.34 2.20 3hswA1 GLU 114 HG3 -0.14 0.00 0.07 -0.04 2.34 2.23 3hswA1 HIS 115 H -0.32 0.30 -0.49 -0.55 8.41 7.35 3hswA1 HIS 115 HA -0.26 0.18 0.66 -0.75 4.63 4.46 3hswA1 HIS 115 HB2 -0.77 0.09 0.04 -0.04 3.26 2.58 3hswA1 HIS 115 HB3 -0.62 -0.18 0.16 -0.04 3.20 2.52 3hswA1 HIS 115 HD2 -0.19 0.06 -0.09 -0.04 6.97 6.71 3hswA1 HIS 115 HE1 -0.06 0.05 -0.01 -0.04 7.75 7.68 3hswA1 LYS 116 H -0.18 0.53 -0.01 -0.55 8.42 8.20 3hswA1 LYS 116 HA -0.06 0.06 0.73 -0.75 4.32 4.29 3hswA1 LYS 116 HB2 0.04 0.05 0.23 -0.04 1.87 2.15 3hswA1 LYS 116 HB3 0.00 -0.03 0.01 -0.04 1.79 1.74 3hswA1 LYS 116 HG2 0.23 0.06 0.13 -0.04 1.46 1.84 3hswA1 LYS 116 HG3 0.12 -0.09 0.08 -0.04 1.46 1.53 3hswA1 LYS 116 HD2 0.02 -0.11 0.03 -0.04 1.69 1.59 3hswA1 LYS 116 HD3 0.02 0.00 0.05 -0.04 1.68 1.71 3hswA1 LYS 116 HE2 0.08 0.16 -0.07 -0.04 2.99 3.11 3hswA1 LYS 116 HE3 0.05 0.07 0.04 -0.04 2.99 3.12 3hswA1 ASN 117 H -0.01 1.05 0.42 -0.55 8.53 9.45 3hswA1 ASN 117 HA -0.01 -0.00 0.39 -0.75 4.76 4.38 3hswA1 ASN 117 HB2 -0.01 0.03 -0.19 -0.04 2.88 2.67 3hswA1 ASN 117 HB3 -0.01 -0.07 0.21 -0.04 2.79 2.88 3hswA1 ASN 117 HD21 -0.01 -0.03 0.03 -0.04 7.03 6.98 3hswA1 ASN 117 HD22 -0.01 -0.03 -0.00 -0.04 7.74 7.67 3hswA1 LEU 118 H -0.05 0.08 -0.23 -0.55 8.37 7.62 3hswA1 LEU 118 HA 0.03 0.14 0.38 -0.75 4.35 4.15 3hswA1 LEU 118 HB2 -0.06 0.03 -0.01 -0.04 1.64 1.56 3hswA1 LEU 118 HB3 0.03 -0.06 -0.44 -0.04 1.64 1.13 3hswA1 LEU 118 HG 0.01 -0.02 0.02 -0.04 1.64 1.61 3hswA1 LEU 118 HD13 0.05 -0.03 -0.18 -0.04 0.93 0.73 3hswA1 LEU 118 HD23 0.14 0.02 0.02 -0.04 0.89 1.03 3hswA1 ASP 119 H 0.16 0.18 0.09 -0.55 8.40 8.28 3hswA1 ASP 119 HA -0.01 0.13 0.64 -0.75 4.63 4.64 3hswA1 ASP 119 HB2 0.04 0.12 0.15 -0.04 2.71 2.97 3hswA1 ASP 119 HB3 -0.05 -0.02 0.22 -0.04 2.70 2.81 3hswA1 THR 120 H -0.02 0.42 0.10 -0.55 8.28 8.23 3hswA1 THR 120 HA -0.01 0.03 0.25 -0.75 4.39 3.90 3hswA1 THR 120 HB -0.05 0.04 -0.04 -0.04 4.32 4.22 3hswA1 THR 120 HG23 -0.04 0.04 -0.08 -0.04 1.22 1.10 3hswA1 LYS 121 H -0.07 0.09 -0.24 -0.55 8.42 7.65 3hswA1 LYS 121 HA -0.06 0.22 0.48 -0.75 4.32 4.21 3hswA1 LYS 121 HB2 -0.07 -0.03 0.03 -0.04 1.87 1.77 3hswA1 LYS 121 HB3 -0.06 0.04 0.08 -0.04 1.79 1.81 3hswA1 LYS 121 HG2 -0.04 -0.05 -0.08 -0.04 1.46 1.25 3hswA1 LYS 121 HG3 -0.04 0.02 -0.02 -0.04 1.46 1.38 3hswA1 LYS 121 HD2 -0.03 0.00 -0.05 -0.04 1.69 1.57 3hswA1 LYS 121 HD3 -0.04 0.03 -0.01 -0.04 1.68 1.62 3hswA1 LYS 121 HE2 -0.05 -0.12 -0.31 -0.04 2.99 2.47 3hswA1 LYS 121 HE3 -0.04 0.01 -0.11 -0.04 2.99 2.81 3hswA1 LYS 122 H -0.23 0.12 -0.44 -0.55 8.42 7.32 3hswA1 LYS 122 HA -0.25 0.18 0.78 -0.75 4.32 4.28 3hswA1 LYS 122 HB2 -0.50 -0.09 0.05 -0.04 1.87 1.29 3hswA1 LYS 122 HB3 -1.69 0.05 -0.01 -0.04 1.79 0.10 3hswA1 LYS 122 HG2 -0.48 0.01 0.01 -0.04 1.46 0.95 3hswA1 LYS 122 HG3 -0.26 0.03 0.04 -0.04 1.46 1.22 3hswA1 LYS 122 HD2 -0.24 -0.04 -0.01 -0.04 1.69 1.36 3hswA1 LYS 122 HD3 -0.26 0.00 0.00 -0.04 1.68 1.38 3hswA1 LYS 122 HE2 -0.10 -0.00 -0.02 -0.04 2.99 2.83 3hswA1 LYS 122 HE3 -0.06 -0.00 -0.01 -0.04 2.99 2.88 3hswA1 TYR 123 H -0.13 0.30 -0.02 -0.55 8.29 7.89 3hswA1 TYR 123 HA -0.01 0.24 0.63 -0.75 4.56 4.67 3hswA1 TYR 123 HB2 -0.02 0.01 -0.04 -0.04 3.06 2.97 3hswA1 TYR 123 HB3 -0.01 -0.01 0.09 -0.04 2.98 3.01 3hswA1 TYR 123 HD2 -0.01 0.02 -0.06 -0.04 7.15 7.06 3hswA1 TYR 123 HE2 -0.01 -0.00 -0.00 -0.04 6.85 6.80 3hswA1 CYS 124 H -0.00 0.35 -0.21 -0.55 8.50 8.09 3hswA1 CYS 124 HA 0.04 0.23 0.68 -0.75 4.58 4.78 3hswA1 CYS 124 HB2 -0.04 0.16 0.06 -0.04 2.97 3.11 3hswA1 CYS 124 HB3 -0.06 0.18 -0.04 -0.04 2.97 3.01