============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TRP 2 1.040 34.837 56.392 20.692 -99.200 -91.000 TRP6 2 1.020 35.170 57.698 18.747 -99.200 -91.000 PHE 25 1.000 46.370 53.387 25.358 -99.200 -91.000 TYR 46 0.840 37.351 54.552 18.008 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sizC1 ALA 1 HA -0.44 0.01 0.30 -0.75 4.34 3.46 1sizC1 ALA 1 HB3 -0.12 -0.04 0.02 -0.04 1.41 1.23 1sizC1 TRP 2 H 0.16 0.46 0.33 -0.55 7.97 8.37 1sizC1 TRP 2 HA -0.01 0.35 1.16 -0.75 4.62 5.37 1sizC1 TRP 2 HB2 0.04 -0.09 0.07 -0.04 3.23 3.21 1sizC1 TRP 2 HB3 0.08 -0.04 -0.01 -0.04 3.23 3.23 1sizC1 TRP 2 HD1 -0.00 0.02 -0.28 -0.04 7.22 6.91 1sizC1 TRP 2 HE1 -0.30 -0.02 -0.11 -0.04 10.20 9.74 1sizC1 TRP 2 HE3 -0.06 0.12 -0.17 -0.04 7.59 7.44 1sizC1 TRP 2 HZ2 -0.54 -0.01 -0.06 -0.04 7.44 6.79 1sizC1 TRP 2 HZ3 -0.10 0.08 -0.27 -0.04 7.13 6.80 1sizC1 TRP 2 HH2 -0.26 -0.05 -0.05 -0.04 7.19 6.79 1sizC1 LYS 3 H 0.24 0.66 0.33 -0.55 8.42 9.10 1sizC1 LYS 3 HA 0.10 0.12 0.84 -0.75 4.32 4.63 1sizC1 LYS 3 HB2 0.06 0.05 -0.06 -0.04 1.87 1.87 1sizC1 LYS 3 HB3 0.08 -0.07 0.09 -0.04 1.79 1.85 1sizC1 LYS 3 HG2 0.06 0.03 -0.32 -0.04 1.46 1.18 1sizC1 LYS 3 HG3 0.04 0.16 0.08 -0.04 1.46 1.70 1sizC1 LYS 3 HD2 0.03 0.00 -0.01 -0.04 1.69 1.67 1sizC1 LYS 3 HD3 0.04 -0.07 -0.06 -0.04 1.68 1.54 1sizC1 LYS 3 HE2 0.03 -0.01 -0.07 -0.04 2.99 2.91 1sizC1 LYS 3 HE3 0.03 0.04 0.02 -0.04 2.99 3.03 1sizC1 VAL 4 H 0.05 0.17 0.08 -0.55 8.24 7.99 1sizC1 VAL 4 HA 0.09 0.28 1.03 -0.75 4.13 4.78 1sizC1 VAL 4 HB -0.06 0.02 0.06 -0.04 2.12 2.10 1sizC1 VAL 4 HG13 0.12 -0.01 -0.11 -0.04 0.97 0.93 1sizC1 VAL 4 HG23 0.01 -0.02 -0.12 -0.04 0.95 0.79 1sizC1 SER 5 H 0.11 0.47 0.39 -0.55 8.46 8.88 1sizC1 SER 5 HA 0.07 0.14 0.76 -0.75 4.49 4.70 1sizC1 SER 5 HB2 0.05 -0.02 0.01 -0.04 3.95 3.95 1sizC1 SER 5 HB3 0.05 0.09 -0.15 -0.04 3.93 3.88 1sizC1 VAL 6 H 0.07 0.25 0.16 -0.55 8.24 8.17 1sizC1 VAL 6 HA 0.05 0.35 1.03 -0.75 4.13 4.81 1sizC1 VAL 6 HB 0.07 0.10 -0.04 -0.04 2.12 2.20 1sizC1 VAL 6 HG13 0.01 -0.04 -0.27 -0.04 0.97 0.63 1sizC1 VAL 6 HG23 0.16 -0.03 -0.32 -0.04 0.95 0.72 1sizC1 ASP 7 H 0.02 0.70 0.27 -0.55 8.40 8.85 1sizC1 ASP 7 HA 0.02 0.07 0.57 -0.75 4.63 4.54 1sizC1 ASP 7 HB2 0.01 0.17 0.20 -0.04 2.71 3.05 1sizC1 ASP 7 HB3 0.01 -0.10 0.31 -0.04 2.70 2.88 1sizC1 GLN 8 H 0.02 0.24 0.30 -0.55 8.47 8.49 1sizC1 GLN 8 HA 0.01 0.05 0.33 -0.75 4.36 3.99 1sizC1 GLN 8 HB2 0.01 -0.03 0.12 -0.04 2.15 2.21 1sizC1 GLN 8 HB3 0.01 0.04 0.06 -0.04 2.02 2.09 1sizC1 GLN 8 HG2 0.02 0.08 0.18 -0.04 2.40 2.65 1sizC1 GLN 8 HG3 0.02 -0.01 0.08 -0.04 2.39 2.43 1sizC1 GLN 8 HE21 0.03 0.42 0.03 -0.04 6.97 7.42 1sizC1 GLN 8 HE22 0.03 0.15 0.01 -0.04 7.69 7.84 1sizC1 ASP 9 H 0.01 -0.05 -0.34 -0.55 8.40 7.48 1sizC1 ASP 9 HA 0.00 0.18 0.58 -0.75 4.63 4.64 1sizC1 ASP 9 HB2 0.00 -0.04 0.02 -0.04 2.71 2.66 1sizC1 ASP 9 HB3 0.00 0.05 0.02 -0.04 2.70 2.74 1sizC1 THR 10 H 0.00 -0.02 -0.11 -0.55 8.28 7.60 1sizC1 THR 10 HA -0.00 0.12 0.48 -0.75 4.39 4.23 1sizC1 THR 10 HB -0.01 -0.11 0.13 -0.04 4.32 4.30 1sizC1 THR 10 HG23 -0.01 0.01 -0.15 -0.04 1.22 1.04 1sizC1 CYS 11 H -0.01 0.47 0.04 -0.55 8.50 8.45 1sizC1 CYS 11 HA -0.02 -0.19 0.35 -0.75 4.58 3.96 1sizC1 CYS 11 HB2 -0.01 -0.04 0.05 -0.04 2.97 2.92 1sizC1 CYS 11 HB3 -0.00 0.20 0.03 -0.04 2.97 3.15 1sizC1 ILE 12 H -0.02 -0.12 0.21 -0.55 8.25 7.76 1sizC1 ILE 12 HA -0.01 0.38 0.95 -0.75 4.18 4.75 1sizC1 ILE 12 HB -0.01 0.05 0.17 -0.04 1.89 2.05 1sizC1 ILE 12 HG12 -0.02 -0.14 0.05 -0.04 1.49 1.34 1sizC1 ILE 12 HG13 -0.02 -0.09 -0.24 -0.04 1.21 0.82 1sizC1 ILE 12 HG23 -0.01 0.06 -0.04 -0.04 0.93 0.90 1sizC1 ILE 12 HD13 -0.02 0.02 -0.02 -0.04 0.88 0.83 1sizC1 GLY 13 H -0.02 -0.11 0.04 -0.55 8.43 7.79 1sizC1 GLY 13 HA2 -0.02 -0.11 0.34 -0.51 4.01 3.71 1sizC1 GLY 13 HA3 -0.01 0.35 0.51 -0.51 4.01 4.35 1sizC1 ASP 14 H -0.04 -0.09 -0.03 -0.55 8.40 7.70 1sizC1 ASP 14 HA -0.03 0.24 0.44 -0.75 4.63 4.53 1sizC1 ASP 14 HB2 -0.04 0.05 0.10 -0.04 2.71 2.78 1sizC1 ASP 14 HB3 -0.05 -0.23 0.12 -0.04 2.70 2.50 1sizC1 ALA 15 H -0.05 -0.08 -0.11 -0.55 8.40 7.61 1sizC1 ALA 15 HA -0.05 -0.11 0.20 -0.75 4.34 3.62 1sizC1 ALA 15 HB3 -0.02 0.13 -0.06 -0.04 1.41 1.42 1sizC1 ILE 16 H -0.07 0.08 -0.32 -0.55 8.25 7.39 1sizC1 ILE 16 HA -0.04 0.19 0.36 -0.75 4.18 3.94 1sizC1 ILE 16 HB -0.05 0.07 0.00 -0.04 1.89 1.87 1sizC1 ILE 16 HG12 -0.04 0.10 -0.02 -0.04 1.49 1.49 1sizC1 ILE 16 HG13 -0.05 -0.05 -0.00 -0.04 1.21 1.07 1sizC1 ILE 16 HG23 -0.09 0.01 -0.28 -0.04 0.93 0.53 1sizC1 ILE 16 HD13 -0.03 0.01 0.02 -0.04 0.88 0.85 1sizC1 CYS 17 H -0.16 -0.05 -0.35 -0.55 8.50 7.39 1sizC1 CYS 17 HA -0.22 0.13 0.42 -0.75 4.58 4.16 1sizC1 CYS 17 HB2 -1.47 0.08 -0.10 -0.04 2.97 1.44 1sizC1 CYS 17 HB3 -0.54 0.03 -0.02 -0.04 2.97 2.39 1sizC1 ALA 18 H -0.06 0.05 -0.28 -0.55 8.40 7.56 1sizC1 ALA 18 HA 0.17 0.14 0.15 -0.75 4.34 4.05 1sizC1 ALA 18 HB3 0.05 0.02 -0.12 -0.04 1.41 1.33 1sizC1 SER 19 H -0.01 0.14 -0.61 -0.55 8.46 7.43 1sizC1 SER 19 HA 0.01 0.07 0.41 -0.75 4.49 4.23 1sizC1 SER 19 HB2 -0.01 0.03 0.04 -0.04 3.95 3.97 1sizC1 SER 19 HB3 -0.02 0.09 0.13 -0.04 3.93 4.09 1sizC1 LEU 20 H -0.01 0.37 -0.10 -0.55 8.37 8.08 1sizC1 LEU 20 HA 0.00 0.06 0.42 -0.75 4.35 4.08 1sizC1 LEU 20 HB2 -0.00 -0.02 0.11 -0.04 1.64 1.68 1sizC1 LEU 20 HB3 -0.01 -0.05 0.00 -0.04 1.64 1.54 1sizC1 LEU 20 HG -0.03 0.23 0.11 -0.04 1.64 1.91 1sizC1 LEU 20 HD13 -0.04 -0.04 -0.15 -0.04 0.93 0.65 1sizC1 LEU 20 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 1sizC1 CYS 21 H 0.11 0.69 -0.14 -0.55 8.50 8.61 1sizC1 CYS 21 HA 0.05 0.17 0.83 -0.75 4.58 4.88 1sizC1 CYS 21 HB2 0.21 0.08 -0.15 -0.04 2.97 3.07 1sizC1 CYS 21 HB3 0.35 -0.12 0.16 -0.04 2.97 3.32 1sizC1 PRO 22 HA 0.08 0.16 0.60 -0.51 4.44 4.77 1sizC1 PRO 22 HB2 0.02 -0.05 0.08 -0.04 2.28 2.29 1sizC1 PRO 22 HB3 0.03 0.26 0.17 -0.04 2.02 2.44 1sizC1 PRO 22 HG2 0.01 -0.08 -0.02 -0.04 2.03 1.90 1sizC1 PRO 22 HG3 0.02 0.06 0.03 -0.04 2.03 2.09 1sizC1 PRO 22 HD2 0.03 0.08 0.00 -0.04 3.68 3.75 1sizC1 PRO 22 HD3 0.03 0.42 -0.44 -0.04 3.65 3.62 1sizC1 ASP 23 H 0.00 0.05 -0.41 -0.55 8.40 7.49 1sizC1 ASP 23 HA -0.01 0.21 0.62 -0.75 4.63 4.69 1sizC1 ASP 23 HB2 -0.03 -0.06 -0.05 -0.04 2.71 2.54 1sizC1 ASP 23 HB3 -0.02 -0.00 0.07 -0.04 2.70 2.71 1sizC1 VAL 24 H -0.08 0.25 -0.26 -0.55 8.24 7.60 1sizC1 VAL 24 HA -0.22 0.18 0.90 -0.75 4.13 4.23 1sizC1 VAL 24 HB -0.61 0.08 0.04 -0.04 2.12 1.60 1sizC1 VAL 24 HG13 -0.87 -0.01 -0.11 -0.04 0.97 -0.07 1sizC1 VAL 24 HG23 -0.16 -0.01 -0.15 -0.04 0.95 0.59 1sizC1 PHE 25 H 0.02 0.48 0.14 -0.55 8.34 8.42 1sizC1 PHE 25 HA 0.00 0.24 0.98 -0.75 4.62 5.08 1sizC1 PHE 25 HB2 -0.01 0.03 -0.24 -0.04 3.15 2.89 1sizC1 PHE 25 HB3 -0.01 -0.10 -0.13 -0.04 3.06 2.78 1sizC1 PHE 25 HD2 -0.01 0.14 -0.20 -0.04 7.28 7.17 1sizC1 PHE 25 HE2 -0.03 0.02 -0.10 -0.04 7.38 7.24 1sizC1 PHE 25 HZ -0.03 0.08 -0.05 -0.04 7.32 7.28 1sizC1 GLU 26 H 0.14 0.52 0.31 -0.55 8.60 9.03 1sizC1 GLU 26 HA 0.07 0.14 0.71 -0.75 4.29 4.45 1sizC1 GLU 26 HB2 0.03 0.01 0.04 -0.04 2.09 2.14 1sizC1 GLU 26 HB3 0.03 0.06 -0.21 -0.04 1.99 1.84 1sizC1 GLU 26 HG2 0.04 0.17 -0.13 -0.04 2.34 2.38 1sizC1 GLU 26 HG3 0.04 -0.05 -0.44 -0.04 2.34 1.85 1sizC1 MET 27 H 0.03 0.18 0.11 -0.55 8.47 8.24 1sizC1 MET 27 HA 0.03 0.17 0.67 -0.75 4.52 4.64 1sizC1 MET 27 HB2 0.02 0.01 0.06 -0.04 2.15 2.20 1sizC1 MET 27 HB3 0.01 0.08 -0.08 -0.04 2.03 2.00 1sizC1 MET 27 HG2 0.02 -0.06 -0.10 -0.04 2.63 2.45 1sizC1 MET 27 HG3 0.01 0.07 -0.08 -0.04 2.56 2.52 1sizC1 MET 27 HE3 0.02 0.02 -0.36 -0.04 2.10 1.74 1sizC1 ASN 28 H 0.02 0.55 0.21 -0.55 8.53 8.77 1sizC1 ASN 28 HA 0.02 0.23 0.74 -0.75 4.76 4.99 1sizC1 ASN 28 HB2 0.01 -0.11 0.16 -0.04 2.88 2.90 1sizC1 ASN 28 HB3 0.02 0.11 -0.01 -0.04 2.79 2.87 1sizC1 ASN 28 HD21 0.02 -0.02 -0.11 -0.04 7.03 6.88 1sizC1 ASN 28 HD22 0.03 0.05 -0.11 -0.04 7.74 7.66 1sizC1 ASP 29 H 0.01 0.19 0.14 -0.55 8.40 8.19 1sizC1 ASP 29 HA 0.01 0.15 0.41 -0.75 4.63 4.44 1sizC1 ASP 29 HB2 0.01 -0.02 0.11 -0.04 2.71 2.77 1sizC1 ASP 29 HB3 0.01 0.05 0.08 -0.04 2.70 2.80 1sizC1 GLU 30 H 0.01 -0.00 -0.42 -0.55 8.60 7.64 1sizC1 GLU 30 HA 0.00 0.22 0.67 -0.75 4.29 4.43 1sizC1 GLU 30 HB2 0.01 -0.06 0.00 -0.04 2.09 2.00 1sizC1 GLU 30 HB3 0.01 0.08 0.12 -0.04 1.99 2.15 1sizC1 GLU 30 HG2 0.01 0.03 -0.00 -0.04 2.34 2.33 1sizC1 GLU 30 HG3 0.01 0.07 -0.04 -0.04 2.34 2.34 1sizC1 GLY 31 H 0.01 0.41 -0.42 -0.55 8.43 7.88 1sizC1 GLY 31 HA2 0.00 0.05 0.23 -0.51 4.01 3.79 1sizC1 GLY 31 HA3 0.00 0.10 0.34 -0.51 4.01 3.95 1sizC1 LYS 32 H 0.01 -0.02 -0.27 -0.55 8.42 7.59 1sizC1 LYS 32 HA -0.00 0.09 0.85 -0.75 4.32 4.51 1sizC1 LYS 32 HB2 0.01 -0.04 -0.05 -0.04 1.87 1.75 1sizC1 LYS 32 HB3 0.01 -0.06 0.03 -0.04 1.79 1.73 1sizC1 LYS 32 HG2 -0.00 0.04 -0.23 -0.04 1.46 1.22 1sizC1 LYS 32 HG3 0.00 0.15 -0.37 -0.04 1.46 1.20 1sizC1 LYS 32 HD2 0.01 -0.17 0.01 -0.04 1.69 1.50 1sizC1 LYS 32 HD3 0.00 0.15 0.06 -0.04 1.68 1.86 1sizC1 LYS 32 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.90 1sizC1 LYS 32 HE3 0.00 -0.00 0.04 -0.04 2.99 2.99 1sizC1 ALA 33 H -0.00 -0.02 0.10 -0.55 8.40 7.92 1sizC1 ALA 33 HA 0.04 0.20 0.44 -0.75 4.34 4.26 1sizC1 ALA 33 HB3 -0.01 -0.05 0.00 -0.04 1.41 1.32 1sizC1 GLN 34 H 0.14 0.19 0.21 -0.55 8.47 8.47 1sizC1 GLN 34 HA 0.08 0.09 0.60 -0.75 4.36 4.38 1sizC1 GLN 34 HB2 0.04 0.07 -0.20 -0.04 2.15 2.02 1sizC1 GLN 34 HB3 0.05 0.04 -0.14 -0.04 2.02 1.93 1sizC1 GLN 34 HG2 0.03 0.07 -0.40 -0.04 2.40 2.07 1sizC1 GLN 34 HG3 0.04 0.04 -0.02 -0.04 2.39 2.40 1sizC1 GLN 34 HE21 0.02 -0.06 -0.07 -0.04 6.97 6.81 1sizC1 GLN 34 HE22 0.02 0.04 -0.17 -0.04 7.69 7.54 1sizC1 PRO 35 HA -0.09 0.28 0.71 -0.51 4.44 4.83 1sizC1 PRO 35 HB2 -0.05 0.23 0.13 -0.04 2.28 2.54 1sizC1 PRO 35 HB3 -0.03 -0.10 -0.01 -0.04 2.02 1.84 1sizC1 PRO 35 HG2 0.02 0.04 0.16 -0.04 2.03 2.21 1sizC1 PRO 35 HG3 0.04 0.15 0.11 -0.04 2.03 2.30 1sizC1 PRO 35 HD2 0.06 0.11 0.22 -0.04 3.68 4.02 1sizC1 PRO 35 HD3 0.11 -0.01 0.09 -0.04 3.65 3.80 1sizC1 LYS 36 H -0.08 0.61 0.23 -0.55 8.42 8.63 1sizC1 LYS 36 HA -0.01 0.10 0.54 -0.75 4.32 4.20 1sizC1 LYS 36 HB2 -0.01 -0.04 0.06 -0.04 1.87 1.84 1sizC1 LYS 36 HB3 -0.00 -0.03 -0.12 -0.04 1.79 1.60 1sizC1 LYS 36 HG2 -0.06 -0.06 -0.61 -0.04 1.46 0.68 1sizC1 LYS 36 HG3 -0.05 0.04 -0.32 -0.04 1.46 1.09 1sizC1 LYS 36 HD2 -0.02 0.01 -0.24 -0.04 1.69 1.40 1sizC1 LYS 36 HD3 -0.01 -0.08 -0.09 -0.04 1.68 1.46 1sizC1 LYS 36 HE2 0.01 -0.09 -0.16 -0.04 2.99 2.70 1sizC1 LYS 36 HE3 0.01 0.14 -0.35 -0.04 2.99 2.75 1sizC1 VAL 37 H -0.07 0.17 -0.27 -0.55 8.24 7.52 1sizC1 VAL 37 HA -0.02 0.14 0.82 -0.75 4.13 4.31 1sizC1 VAL 37 HB -0.07 -0.03 0.05 -0.04 2.12 2.03 1sizC1 VAL 37 HG13 -0.00 -0.06 -0.05 -0.04 0.97 0.81 1sizC1 VAL 37 HG23 -0.03 0.01 -0.09 -0.04 0.95 0.81 1sizC1 GLU 38 H -0.00 0.14 0.15 -0.55 8.60 8.35 1sizC1 GLU 38 HA 0.01 0.24 0.88 -0.75 4.29 4.67 1sizC1 GLU 38 HB2 0.01 -0.02 0.08 -0.04 2.09 2.11 1sizC1 GLU 38 HB3 0.01 0.01 0.13 -0.04 1.99 2.11 1sizC1 GLU 38 HG2 0.01 -0.01 0.00 -0.04 2.34 2.30 1sizC1 GLU 38 HG3 0.01 0.06 -0.04 -0.04 2.34 2.33 1sizC1 VAL 39 H 0.02 0.11 0.00 -0.55 8.24 7.82 1sizC1 VAL 39 HA 0.06 0.38 0.78 -0.75 4.13 4.60 1sizC1 VAL 39 HB 0.02 -0.10 -0.01 -0.04 2.12 1.99 1sizC1 VAL 39 HG13 0.02 -0.00 -0.15 -0.04 0.97 0.80 1sizC1 VAL 39 HG23 0.01 -0.01 -0.25 -0.04 0.95 0.66 1sizC1 ILE 40 H 0.17 0.70 0.25 -0.55 8.25 8.82 1sizC1 ILE 40 HA 0.11 0.10 0.96 -0.75 4.18 4.59 1sizC1 ILE 40 HB 0.32 0.01 0.03 -0.04 1.89 2.21 1sizC1 ILE 40 HG12 0.03 0.02 -0.12 -0.04 1.49 1.39 1sizC1 ILE 40 HG13 0.05 -0.01 -0.34 -0.04 1.21 0.87 1sizC1 ILE 40 HG23 0.22 -0.03 -0.25 -0.04 0.93 0.83 1sizC1 ILE 40 HD13 -0.03 -0.01 -0.23 -0.04 0.88 0.58 1sizC1 GLU 41 H 0.12 -0.01 0.17 -0.55 8.60 8.34 1sizC1 GLU 41 HA 0.09 0.23 0.84 -0.75 4.29 4.70 1sizC1 GLU 41 HB2 0.04 0.02 -0.00 -0.04 2.09 2.11 1sizC1 GLU 41 HB3 0.06 -0.06 0.07 -0.04 1.99 2.01 1sizC1 GLU 41 HG2 0.00 -0.01 -0.01 -0.04 2.34 2.29 1sizC1 GLU 41 HG3 0.01 -0.00 0.01 -0.04 2.34 2.32 1sizC1 ASP 42 H 0.12 -0.06 0.18 -0.55 8.40 8.10 1sizC1 ASP 42 HA 0.11 0.11 0.47 -0.75 4.63 4.57 1sizC1 ASP 42 HB2 0.06 0.12 0.19 -0.04 2.71 3.03 1sizC1 ASP 42 HB3 0.07 -0.07 0.14 -0.04 2.70 2.80 1sizC1 GLU 43 H 0.12 0.19 0.22 -0.55 8.60 8.59 1sizC1 GLU 43 HA 0.15 0.20 0.61 -0.75 4.29 4.49 1sizC1 GLU 43 HB2 0.10 -0.01 0.10 -0.04 2.09 2.24 1sizC1 GLU 43 HB3 0.13 0.04 0.08 -0.04 1.99 2.20 1sizC1 GLU 43 HG2 0.37 0.08 -0.01 -0.04 2.34 2.74 1sizC1 GLU 43 HG3 0.21 0.02 0.07 -0.04 2.34 2.60 1sizC1 GLU 44 H 0.06 0.06 -0.04 -0.55 8.60 8.13 1sizC1 GLU 44 HA 0.01 0.17 0.48 -0.75 4.29 4.20 1sizC1 GLU 44 HB2 0.03 -0.03 0.13 -0.04 2.09 2.18 1sizC1 GLU 44 HB3 0.01 0.04 -0.04 -0.04 1.99 1.97 1sizC1 GLU 44 HG2 0.01 0.05 -0.00 -0.04 2.34 2.36 1sizC1 GLU 44 HG3 0.00 0.03 0.07 -0.04 2.34 2.39 1sizC1 LEU 45 H 0.03 0.04 -0.22 -0.55 8.37 7.68 1sizC1 LEU 45 HA -0.03 0.10 0.40 -0.75 4.35 4.08 1sizC1 LEU 45 HB2 0.04 0.02 0.01 -0.04 1.64 1.66 1sizC1 LEU 45 HB3 -0.02 0.05 -0.08 -0.04 1.64 1.55 1sizC1 LEU 45 HG 0.01 -0.07 0.01 -0.04 1.64 1.55 1sizC1 LEU 45 HD13 0.00 0.02 -0.00 -0.04 0.93 0.91 1sizC1 LEU 45 HD23 -0.02 0.02 -0.07 -0.04 0.89 0.78 1sizC1 TYR 46 H 0.04 0.17 -0.50 -0.55 8.29 7.45 1sizC1 TYR 46 HA -0.32 0.04 0.29 -0.75 4.56 3.81 1sizC1 TYR 46 HB2 -0.74 0.10 -0.01 -0.04 3.06 2.38 1sizC1 TYR 46 HB3 -0.44 0.07 0.10 -0.04 2.98 2.66 1sizC1 TYR 46 HD2 -0.80 -0.01 -0.08 -0.04 7.15 6.22 1sizC1 TYR 46 HE2 -0.50 0.01 -0.10 -0.04 6.85 6.22 1sizC1 ASN 47 H -0.13 0.39 -0.35 -0.55 8.53 7.89 1sizC1 ASN 47 HA -0.46 0.06 0.39 -0.75 4.76 3.99 1sizC1 ASN 47 HB2 -0.08 0.12 0.17 -0.04 2.88 3.05 1sizC1 ASN 47 HB3 -0.11 -0.01 -0.02 -0.04 2.79 2.61 1sizC1 ASN 47 HD21 0.00 0.00 -0.02 -0.04 7.03 6.98 1sizC1 ASN 47 HD22 -0.17 -0.03 0.01 -0.04 7.74 7.51 1sizC1 CYS 48 H -0.10 0.38 -0.13 -0.55 8.50 8.10 1sizC1 CYS 48 HA -0.07 0.13 0.60 -0.75 4.58 4.48 1sizC1 CYS 48 HB2 -0.01 0.06 -0.03 -0.04 2.97 2.95 1sizC1 CYS 48 HB3 -0.03 0.04 0.09 -0.04 2.97 3.02 1sizC1 ALA 49 H -0.14 0.48 -0.34 -0.55 8.40 7.85 1sizC1 ALA 49 HA 0.24 -0.00 0.40 -0.75 4.34 4.22 1sizC1 ALA 49 HB3 -0.10 0.05 0.03 -0.04 1.41 1.35 1sizC1 LYS 50 H -0.33 0.42 -0.32 -0.55 8.42 7.63 1sizC1 LYS 50 HA -0.17 0.04 0.48 -0.75 4.32 3.92 1sizC1 LYS 50 HB2 -0.75 0.04 0.04 -0.04 1.87 1.16 1sizC1 LYS 50 HB3 -0.42 0.13 0.06 -0.04 1.79 1.52 1sizC1 LYS 50 HG2 -0.16 0.00 -0.05 -0.04 1.46 1.21 1sizC1 LYS 50 HG3 -0.16 -0.03 0.04 -0.04 1.46 1.27 1sizC1 LYS 50 HD2 -0.28 -0.00 -0.05 -0.04 1.69 1.32 1sizC1 LYS 50 HD3 -0.24 -0.00 -0.05 -0.04 1.68 1.36 1sizC1 LYS 50 HE2 -0.05 0.00 -0.03 -0.04 2.99 2.87 1sizC1 LYS 50 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91 1sizC1 GLU 51 H -0.12 0.11 -0.59 -0.55 8.60 7.45 1sizC1 GLU 51 HA -0.08 0.07 0.44 -0.75 4.29 3.96 1sizC1 GLU 51 HB2 -0.08 0.14 0.22 -0.04 2.09 2.33 1sizC1 GLU 51 HB3 -0.04 0.15 0.18 -0.04 1.99 2.24 1sizC1 GLU 51 HG2 -0.04 -0.01 -0.00 -0.04 2.34 2.25 1sizC1 GLU 51 HG3 -0.04 -0.03 -0.04 -0.04 2.34 2.18 1sizC1 ALA 52 H -0.02 0.59 -0.08 -0.55 8.40 8.35 1sizC1 ALA 52 HA -0.09 0.06 0.42 -0.75 4.34 3.97 1sizC1 ALA 52 HB3 -0.12 -0.01 0.10 -0.04 1.41 1.34 1sizC1 MET 53 H -0.04 0.51 -0.25 -0.55 8.47 8.15 1sizC1 MET 53 HA -0.07 -0.11 0.36 -0.75 4.52 3.95 1sizC1 MET 53 HB2 0.01 0.02 0.03 -0.04 2.15 2.17 1sizC1 MET 53 HB3 -0.05 0.09 0.05 -0.04 2.03 2.08 1sizC1 MET 53 HG2 -0.02 0.03 -0.20 -0.04 2.63 2.40 1sizC1 MET 53 HG3 -0.01 0.09 -0.05 -0.04 2.56 2.55 1sizC1 MET 53 HE3 -0.03 0.01 -0.04 -0.04 2.10 2.01 1sizC1 GLU 54 H -0.06 0.29 -0.59 -0.55 8.60 7.70 1sizC1 GLU 54 HA -0.04 0.11 0.61 -0.75 4.29 4.22 1sizC1 GLU 54 HB2 -0.05 0.01 0.07 -0.04 2.09 2.09 1sizC1 GLU 54 HB3 -0.05 0.11 0.05 -0.04 1.99 2.06 1sizC1 GLU 54 HG2 -0.03 0.01 -0.01 -0.04 2.34 2.26 1sizC1 GLU 54 HG3 -0.03 -0.03 0.08 -0.04 2.34 2.32 1sizC1 ALA 55 H -0.07 0.19 -0.33 -0.55 8.40 7.65 1sizC1 ALA 55 HA -0.04 0.15 0.68 -0.75 4.34 4.37 1sizC1 ALA 55 HB3 -0.06 -0.02 0.05 -0.04 1.41 1.34 1sizC1 CYS 56 H -0.08 0.44 -0.07 -0.55 8.50 8.24 1sizC1 CYS 56 HA -0.08 -0.06 0.42 -0.75 4.58 4.10 1sizC1 CYS 56 HB2 -0.14 0.03 0.11 -0.04 2.97 2.92 1sizC1 CYS 56 HB3 -0.07 0.17 0.18 -0.04 2.97 3.21 1sizC1 PRO 57 HA -0.03 0.22 0.49 -0.51 4.44 4.61 1sizC1 PRO 57 HB2 -0.02 0.05 0.07 -0.04 2.28 2.34 1sizC1 PRO 57 HB3 -0.03 0.09 0.15 -0.04 2.02 2.19 1sizC1 PRO 57 HG2 -0.04 -0.06 0.08 -0.04 2.03 1.97 1sizC1 PRO 57 HG3 -0.03 0.05 0.10 -0.04 2.03 2.11 1sizC1 PRO 57 HD2 -0.06 -0.17 0.26 -0.04 3.68 3.67 1sizC1 PRO 57 HD3 -0.05 0.33 0.26 -0.04 3.65 4.15 1sizC1 VAL 58 H -0.04 -0.10 -0.27 -0.55 8.24 7.28 1sizC1 VAL 58 HA -0.02 0.35 0.99 -0.75 4.13 4.69 1sizC1 VAL 58 HB -0.02 0.09 0.07 -0.04 2.12 2.22 1sizC1 VAL 58 HG13 -0.02 0.02 -0.12 -0.04 0.97 0.81 1sizC1 VAL 58 HG23 -0.03 -0.02 -0.20 -0.04 0.95 0.66 1sizC1 SER 59 H -0.03 0.29 -0.25 -0.55 8.46 7.92 1sizC1 SER 59 HA -0.03 0.10 0.35 -0.75 4.49 4.15 1sizC1 SER 59 HB2 -0.01 0.12 0.01 -0.04 3.95 4.02 1sizC1 SER 59 HB3 -0.01 0.02 0.16 -0.04 3.93 4.05 1sizC1 ALA 60 H -0.04 -0.06 -0.08 -0.55 8.40 7.67 1sizC1 ALA 60 HA -0.01 0.26 0.74 -0.75 4.34 4.57 1sizC1 ALA 60 HB3 -0.02 -0.01 0.01 -0.04 1.41 1.34 1sizC1 ILE 61 H -0.03 0.04 -0.04 -0.55 8.25 7.67 1sizC1 ILE 61 HA 0.04 0.34 1.05 -0.75 4.18 4.85 1sizC1 ILE 61 HB -0.05 0.02 0.10 -0.04 1.89 1.93 1sizC1 ILE 61 HG12 -0.09 0.06 -0.10 -0.04 1.49 1.32 1sizC1 ILE 61 HG13 -0.12 -0.21 -0.10 -0.04 1.21 0.74 1sizC1 ILE 61 HG23 0.13 0.02 -0.12 -0.04 0.93 0.92 1sizC1 ILE 61 HD13 -0.46 0.01 -0.16 -0.04 0.88 0.22 1sizC1 THR 62 H 0.07 0.49 0.37 -0.55 8.28 8.66 1sizC1 THR 62 HA 0.05 0.17 0.78 -0.75 4.39 4.63 1sizC1 THR 62 HB 0.05 0.02 -0.00 -0.04 4.32 4.35 1sizC1 THR 62 HG23 0.03 0.01 -0.24 -0.04 1.22 0.97 1sizC1 ILE 63 H 0.08 0.25 0.14 -0.55 8.25 8.17 1sizC1 ILE 63 HA 0.12 0.29 1.06 -0.75 4.18 4.90 1sizC1 ILE 63 HB 0.12 0.00 0.05 -0.04 1.89 2.02 1sizC1 ILE 63 HG12 0.08 0.02 -0.22 -0.04 1.49 1.33 1sizC1 ILE 63 HG13 0.06 -0.12 -0.43 -0.04 1.21 0.68 1sizC1 ILE 63 HG23 0.20 0.01 -0.19 -0.04 0.93 0.91 1sizC1 ILE 63 HD13 -0.07 0.04 -0.25 -0.04 0.88 0.55 1sizC1 GLU 64 H 0.16 0.60 0.32 -0.55 8.60 9.13 1sizC1 GLU 64 HA 0.13 0.17 0.96 -0.75 4.29 4.80 1sizC1 GLU 64 HB2 0.07 -0.02 -0.02 -0.04 2.09 2.09 1sizC1 GLU 64 HB3 0.08 0.03 0.11 -0.04 1.99 2.17 1sizC1 GLU 64 HG2 0.05 0.13 -0.22 -0.04 2.34 2.25 1sizC1 GLU 64 HG3 0.05 -0.01 0.06 -0.04 2.34 2.40 1sizC1 GLU 65 H 0.09 0.19 0.23 -0.55 8.60 8.57 1sizC1 GLU 65 HA -0.06 0.31 1.11 -0.75 4.29 4.90 1sizC1 GLU 65 HB2 -0.45 0.21 0.12 -0.04 2.09 1.93 1sizC1 GLU 65 HB3 0.14 -0.08 -0.09 -0.04 1.99 1.92 1sizC1 GLU 65 HG2 0.12 -0.07 0.03 -0.04 2.34 2.38 1sizC1 GLU 65 HG3 -0.03 -0.01 -0.13 -0.04 2.34 2.14 1sizC1 ALA 66 H -0.23 0.65 0.17 -0.55 8.40 8.44 1sizC1 ALA 66 HA -0.07 0.16 0.65 -0.75 4.34 4.33 1sizC1 ALA 66 HB3 -0.07 0.02 -0.03 -0.04 1.41 1.28