============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 20 0.840 47.353 97.036 48.782 -99.200 -91.000 TRP 23 1.040 43.109 91.270 49.931 -99.200 -91.000 TRP6 23 1.020 45.154 91.421 51.042 -99.200 -91.000 TYR 27 0.840 37.912 108.632 44.087 -99.200 -91.000 TYR 37 0.840 33.974 107.437 41.347 -99.200 -91.000 TYR 62 0.840 27.301 98.940 59.544 -99.200 -91.000 TYR 71 0.840 34.807 89.293 54.107 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pyaE1 SER 1 HA -0.01 0.04 0.23 -0.75 4.49 4.00 1pyaE1 SER 1 HB2 -0.01 -0.09 0.01 -0.04 3.95 3.81 1pyaE1 SER 1 HB3 -0.01 -0.10 0.10 -0.04 3.93 3.87 1pyaE1 GLU 2 H -0.01 0.19 0.12 -0.55 8.60 8.36 1pyaE1 GLU 2 HA -0.01 0.12 0.42 -0.75 4.29 4.07 1pyaE1 GLU 2 HB2 -0.00 0.03 0.16 -0.04 2.09 2.24 1pyaE1 GLU 2 HB3 -0.01 0.02 0.03 -0.04 1.99 1.99 1pyaE1 GLU 2 HG2 -0.00 0.02 0.09 -0.04 2.34 2.40 1pyaE1 GLU 2 HG3 -0.00 0.04 0.04 -0.04 2.34 2.38 1pyaE1 LEU 3 H -0.01 0.11 -0.18 -0.55 8.37 7.74 1pyaE1 LEU 3 HA -0.01 0.09 0.36 -0.75 4.35 4.04 1pyaE1 LEU 3 HB2 -0.01 0.01 0.08 -0.04 1.64 1.68 1pyaE1 LEU 3 HB3 -0.01 0.03 0.04 -0.04 1.64 1.65 1pyaE1 LEU 3 HG -0.02 0.00 -0.18 -0.04 1.64 1.40 1pyaE1 LEU 3 HD13 -0.01 0.00 0.02 -0.04 0.93 0.90 1pyaE1 LEU 3 HD23 -0.02 0.02 -0.02 -0.04 0.89 0.83 1pyaE1 ASP 4 H -0.01 0.29 -0.34 -0.55 8.40 7.79 1pyaE1 ASP 4 HA -0.02 -0.01 0.32 -0.75 4.63 4.17 1pyaE1 ASP 4 HB2 -0.01 0.40 0.16 -0.04 2.71 3.22 1pyaE1 ASP 4 HB3 -0.01 -0.04 0.07 -0.04 2.70 2.67 1pyaE1 ALA 5 H -0.01 0.27 -0.38 -0.55 8.40 7.73 1pyaE1 ALA 5 HA -0.01 0.05 0.34 -0.75 4.34 3.96 1pyaE1 ALA 5 HB3 -0.01 0.04 0.09 -0.04 1.41 1.50 1pyaE1 LYS 6 H -0.01 0.34 -0.15 -0.55 8.42 8.05 1pyaE1 LYS 6 HA -0.01 0.06 0.44 -0.75 4.32 4.05 1pyaE1 LYS 6 HB2 -0.01 0.09 0.16 -0.04 1.87 2.06 1pyaE1 LYS 6 HB3 -0.01 -0.02 0.07 -0.04 1.79 1.79 1pyaE1 LYS 6 HG2 -0.01 -0.02 0.02 -0.04 1.46 1.41 1pyaE1 LYS 6 HG3 -0.01 0.19 0.10 -0.04 1.46 1.71 1pyaE1 LYS 6 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 1pyaE1 LYS 6 HD3 -0.01 0.00 0.00 -0.04 1.68 1.64 1pyaE1 LYS 6 HE2 -0.01 -0.06 -0.13 -0.04 2.99 2.76 1pyaE1 LYS 6 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1pyaE1 LEU 7 H -0.01 0.52 -0.10 -0.55 8.37 8.23 1pyaE1 LEU 7 HA -0.02 0.01 0.39 -0.75 4.35 3.98 1pyaE1 LEU 7 HB2 -0.02 0.16 0.08 -0.04 1.64 1.82 1pyaE1 LEU 7 HB3 -0.03 0.08 -0.05 -0.04 1.64 1.60 1pyaE1 LEU 7 HG -0.04 -0.02 -0.10 -0.04 1.64 1.44 1pyaE1 LEU 7 HD13 -0.02 0.00 -0.05 -0.04 0.93 0.82 1pyaE1 LEU 7 HD23 -0.04 -0.02 -0.18 -0.04 0.89 0.61 1pyaE1 ASN 8 H -0.01 0.63 -0.01 -0.55 8.53 8.59 1pyaE1 ASN 8 HD21 -0.02 -0.21 0.11 -0.04 7.03 6.88 1pyaE1 ASN 8 HD22 -0.02 0.50 0.22 -0.04 7.74 8.40 1pyaE1 ASN 8 HA -0.01 0.26 0.36 -0.75 4.76 4.62 1pyaE1 ASN 8 HB2 -0.01 0.08 0.14 -0.04 2.88 3.05 1pyaE1 ASN 8 HB3 -0.01 -0.07 0.06 -0.04 2.79 2.74 1pyaE1 LYS 9 H -0.01 0.32 -0.44 -0.55 8.42 7.73 1pyaE1 LYS 9 HA -0.00 0.04 0.48 -0.75 4.32 4.08 1pyaE1 LYS 9 HB2 -0.01 0.27 0.11 -0.04 1.87 2.20 1pyaE1 LYS 9 HB3 -0.00 -0.07 0.07 -0.04 1.79 1.75 1pyaE1 LYS 9 HG2 -0.00 -0.06 0.06 -0.04 1.46 1.41 1pyaE1 LYS 9 HG3 -0.01 0.12 0.09 -0.04 1.46 1.62 1pyaE1 LYS 9 HD2 -0.00 0.02 0.04 -0.04 1.69 1.70 1pyaE1 LYS 9 HD3 -0.00 -0.05 0.03 -0.04 1.68 1.62 1pyaE1 LYS 9 HE2 -0.00 -0.06 -0.02 -0.04 2.99 2.87 1pyaE1 LYS 9 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.92 1pyaE1 LEU 10 H -0.01 0.46 -0.34 -0.55 8.37 7.94 1pyaE1 LEU 10 HA -0.00 0.11 0.76 -0.75 4.35 4.46 1pyaE1 LEU 10 HB2 -0.01 0.09 0.17 -0.04 1.64 1.84 1pyaE1 LEU 10 HB3 -0.01 -0.06 0.17 -0.04 1.64 1.70 1pyaE1 LEU 10 HG -0.01 0.20 0.04 -0.04 1.64 1.83 1pyaE1 LEU 10 HD13 -0.01 -0.04 0.00 -0.04 0.93 0.84 1pyaE1 LEU 10 HD23 -0.00 -0.00 -0.05 -0.04 0.89 0.80 1pyaE1 GLY 11 H -0.01 0.38 -0.27 -0.55 8.43 7.99 1pyaE1 GLY 11 HA2 -0.00 0.01 0.30 -0.51 4.01 3.81 1pyaE1 GLY 11 HA3 -0.00 0.12 0.79 -0.51 4.01 4.41 1pyaE1 VAL 12 H -0.01 0.34 -0.05 -0.55 8.24 7.97 1pyaE1 VAL 12 HA -0.02 0.14 0.46 -0.75 4.13 3.97 1pyaE1 VAL 12 HB -0.03 -0.03 -0.02 -0.04 2.12 2.00 1pyaE1 VAL 12 HG13 -0.05 -0.01 -0.10 -0.04 0.97 0.77 1pyaE1 VAL 12 HG23 -0.02 0.01 -0.11 -0.04 0.95 0.80 1pyaE1 ASP 13 H -0.03 0.38 0.19 -0.55 8.40 8.39 1pyaE1 ASP 13 HA -0.03 0.16 0.60 -0.75 4.63 4.61 1pyaE1 ASP 13 HB2 -0.02 -0.06 0.11 -0.04 2.71 2.71 1pyaE1 ASP 13 HB3 -0.01 0.15 -0.05 -0.04 2.70 2.75 1pyaE1 ARG 14 H -0.04 0.20 0.05 -0.55 8.46 8.11 1pyaE1 ARG 14 HA -0.12 0.22 0.86 -0.75 4.34 4.53 1pyaE1 ARG 14 HB2 -0.05 0.01 0.08 -0.04 1.90 1.90 1pyaE1 ARG 14 HB3 -0.10 0.07 0.17 -0.04 1.80 1.90 1pyaE1 ARG 14 HG2 -0.12 0.08 -0.24 -0.04 1.67 1.35 1pyaE1 ARG 14 HG3 -0.06 -0.04 -0.14 -0.04 1.67 1.39 1pyaE1 ARG 14 HD2 -0.09 0.05 0.01 -0.04 3.22 3.15 1pyaE1 ARG 14 HD3 -0.07 0.01 -0.07 -0.04 3.22 3.04 1pyaE1 ILE 15 H -0.02 0.04 -0.25 -0.55 8.25 7.46 1pyaE1 ILE 15 HA -0.01 0.12 0.47 -0.75 4.18 4.01 1pyaE1 ILE 15 HB 0.00 -0.16 0.11 -0.04 1.89 1.81 1pyaE1 ILE 15 HG12 -0.00 0.08 -0.02 -0.04 1.49 1.50 1pyaE1 ILE 15 HG13 -0.01 -0.14 -0.01 -0.04 1.21 1.00 1pyaE1 ILE 15 HG23 0.01 0.07 -0.16 -0.04 0.93 0.81 1pyaE1 ILE 15 HD13 -0.00 0.02 -0.01 -0.04 0.88 0.85 1pyaE1 ALA 16 H 0.01 0.16 -0.01 -0.55 8.40 8.01 1pyaE1 ALA 16 HA 0.05 0.24 0.64 -0.75 4.34 4.52 1pyaE1 ALA 16 HB3 0.05 -0.01 -0.28 -0.04 1.41 1.12 1pyaE1 ILE 17 H 0.03 0.71 0.19 -0.55 8.25 8.62 1pyaE1 ILE 17 HA 0.02 0.15 0.92 -0.75 4.18 4.52 1pyaE1 ILE 17 HB 0.01 -0.01 0.12 -0.04 1.89 1.97 1pyaE1 ILE 17 HG12 0.01 -0.13 -0.20 -0.04 1.49 1.14 1pyaE1 ILE 17 HG13 0.01 -0.01 -0.06 -0.04 1.21 1.12 1pyaE1 ILE 17 HG23 0.02 0.02 -0.12 -0.04 0.93 0.80 1pyaE1 ILE 17 HD13 0.02 0.05 -0.06 -0.04 0.88 0.85 1pyaE1 SER 18 H 0.02 0.21 0.19 -0.55 8.46 8.33 1pyaE1 SER 18 HA -0.07 0.13 0.66 -0.75 4.49 4.45 1pyaE1 SER 18 HB2 -0.01 -0.09 0.08 -0.04 3.95 3.89 1pyaE1 SER 18 HB3 0.03 0.02 0.16 -0.04 3.93 4.10 1pyaE1 PRO 19 HA 0.06 0.12 0.68 -0.51 4.44 4.79 1pyaE1 PRO 19 HB2 0.12 -0.04 0.09 -0.04 2.28 2.41 1pyaE1 PRO 19 HB3 0.04 0.06 0.09 -0.04 2.02 2.16 1pyaE1 PRO 19 HG2 -0.05 -0.03 -0.03 -0.04 2.03 1.88 1pyaE1 PRO 19 HG3 -0.01 0.17 -0.00 -0.04 2.03 2.15 1pyaE1 PRO 19 HD2 -0.22 0.04 0.15 -0.04 3.68 3.60 1pyaE1 PRO 19 HD3 -0.05 0.26 0.15 -0.04 3.65 3.96 1pyaE1 TYR 20 H 0.12 0.08 -0.40 -0.55 8.29 7.55 1pyaE1 TYR 20 HA 0.06 0.09 0.50 -0.75 4.56 4.46 1pyaE1 TYR 20 HB2 0.21 0.14 -0.06 -0.04 3.06 3.31 1pyaE1 TYR 20 HB3 0.26 0.07 -0.02 -0.04 2.98 3.25 1pyaE1 TYR 20 HD2 0.25 0.02 -0.23 -0.04 7.15 7.15 1pyaE1 TYR 20 HE2 0.07 0.01 -0.04 -0.04 6.85 6.84 1pyaE1 LYS 21 H 0.01 0.11 0.16 -0.55 8.42 8.15 1pyaE1 LYS 21 HA -0.05 0.07 0.53 -0.75 4.32 4.11 1pyaE1 LYS 21 HB2 -0.12 0.02 0.17 -0.04 1.87 1.90 1pyaE1 LYS 21 HB3 -0.32 -0.00 0.09 -0.04 1.79 1.52 1pyaE1 LYS 21 HG2 -0.12 -0.03 0.12 -0.04 1.46 1.39 1pyaE1 LYS 21 HG3 -0.09 0.01 0.05 -0.04 1.46 1.39 1pyaE1 LYS 21 HD2 -0.18 -0.01 -0.00 -0.04 1.69 1.46 1pyaE1 LYS 21 HD3 -0.23 0.01 -0.08 -0.04 1.68 1.33 1pyaE1 LYS 21 HE2 -0.08 -0.00 0.01 -0.04 2.99 2.87 1pyaE1 LYS 21 HE3 -0.10 -0.00 -0.00 -0.04 2.99 2.84 1pyaE1 GLN 22 H -0.09 0.16 0.12 -0.55 8.47 8.11 1pyaE1 GLN 22 HE21 -0.09 -0.01 -0.02 -0.04 6.97 6.81 1pyaE1 GLN 22 HE22 -0.20 -0.02 -0.04 -0.04 7.69 7.39 1pyaE1 GLN 22 HA -0.08 -0.00 0.37 -0.75 4.36 3.89 1pyaE1 GLN 22 HB2 -0.33 -0.07 -0.17 -0.04 2.15 1.54 1pyaE1 GLN 22 HB3 -0.77 0.13 -0.03 -0.04 2.02 1.30 1pyaE1 GLN 22 HG2 -0.05 0.02 -0.04 -0.04 2.40 2.29 1pyaE1 GLN 22 HG3 -0.09 -0.03 0.06 -0.04 2.39 2.29 1pyaE1 TRP 23 H 0.10 0.43 -0.35 -0.55 7.97 7.60 1pyaE1 TRP 23 HE1 0.06 -0.02 -0.03 -0.04 10.20 10.17 1pyaE1 TRP 23 HA 0.08 0.06 0.33 -0.75 4.62 4.34 1pyaE1 TRP 23 HB2 0.24 -0.04 0.02 -0.04 3.23 3.41 1pyaE1 TRP 23 HB3 0.14 0.15 0.00 -0.04 3.23 3.48 1pyaE1 TRP 23 HD1 0.08 0.01 -0.08 -0.04 7.22 7.19 1pyaE1 TRP 23 HE3 0.07 -0.03 0.01 -0.04 7.59 7.60 1pyaE1 TRP 23 HZ2 0.02 -0.03 -0.01 -0.04 7.44 7.38 1pyaE1 TRP 23 HZ3 -0.18 -0.04 0.02 -0.04 7.13 6.88 1pyaE1 TRP 23 HH2 -0.04 -0.04 0.00 -0.04 7.19 7.08 1pyaE1 THR 24 H 0.26 0.11 0.17 -0.55 8.28 8.27 1pyaE1 THR 24 HA 0.10 0.09 0.66 -0.75 4.39 4.49 1pyaE1 THR 24 HB 0.06 0.09 0.09 -0.04 4.32 4.52 1pyaE1 THR 24 HG23 0.08 0.00 0.03 -0.04 1.22 1.29 1pyaE1 ARG 25 H 0.03 0.19 0.16 -0.55 8.46 8.29 1pyaE1 ARG 25 HA -0.01 0.18 0.71 -0.75 4.34 4.47 1pyaE1 ARG 25 HB2 -0.10 -0.02 -0.04 -0.04 1.90 1.70 1pyaE1 ARG 25 HB3 -0.10 -0.02 0.08 -0.04 1.80 1.72 1pyaE1 ARG 25 HG2 -0.20 0.02 -0.01 -0.04 1.67 1.45 1pyaE1 ARG 25 HG3 -0.17 0.05 -0.46 -0.04 1.67 1.05 1pyaE1 ARG 25 HD2 -2.07 -0.01 -0.07 -0.04 3.22 1.02 1pyaE1 ARG 25 HD3 -0.56 -0.10 -0.04 -0.04 3.22 2.48 1pyaE1 GLY 26 H -0.02 0.15 0.14 -0.55 8.43 8.15 1pyaE1 GLY 26 HA2 0.04 0.16 0.76 -0.51 4.01 4.46 1pyaE1 GLY 26 HA3 0.01 0.07 0.31 -0.51 4.01 3.90 1pyaE1 TYR 27 H 0.15 0.13 0.18 -0.55 8.29 8.20 1pyaE1 TYR 27 HA 0.03 0.08 0.51 -0.75 4.56 4.43 1pyaE1 TYR 27 HB2 0.05 0.01 0.15 -0.04 3.06 3.22 1pyaE1 TYR 27 HB3 -0.03 -0.02 0.12 -0.04 2.98 3.00 1pyaE1 TYR 27 HD2 0.05 0.05 -0.05 -0.04 7.15 7.15 1pyaE1 TYR 27 HE2 0.09 0.05 -0.12 -0.04 6.85 6.83 1pyaE1 MET 28 H -0.31 0.20 0.14 -0.55 8.47 7.95 1pyaE1 MET 28 HA -0.33 0.03 0.28 -0.75 4.52 3.74 1pyaE1 MET 28 HB2 -0.20 0.21 0.25 -0.04 2.15 2.38 1pyaE1 MET 28 HB3 -0.19 -0.05 0.12 -0.04 2.03 1.87 1pyaE1 MET 28 HG2 -0.59 0.01 -0.03 -0.04 2.63 1.99 1pyaE1 MET 28 HG3 -1.11 -0.08 -0.41 -0.04 2.56 0.92 1pyaE1 MET 28 HE3 0.02 0.01 -0.08 -0.04 2.10 2.01 1pyaE1 GLU 29 H -0.07 0.33 -0.41 -0.55 8.60 7.91 1pyaE1 GLU 29 HA -0.05 0.05 0.33 -0.75 4.29 3.87 1pyaE1 GLU 29 HB2 -0.06 0.02 0.06 -0.04 2.09 2.07 1pyaE1 GLU 29 HB3 -0.04 0.04 0.05 -0.04 1.99 2.00 1pyaE1 GLU 29 HG2 -0.04 0.01 -0.02 -0.04 2.34 2.25 1pyaE1 GLU 29 HG3 -0.03 0.08 -0.01 -0.04 2.34 2.33 1pyaE1 PRO 30 HA -0.03 0.06 0.53 -0.51 4.44 4.49 1pyaE1 PRO 30 HB2 0.00 0.01 0.04 -0.04 2.28 2.29 1pyaE1 PRO 30 HB3 -0.01 0.03 0.14 -0.04 2.02 2.13 1pyaE1 PRO 30 HG2 0.01 0.01 0.15 -0.04 2.03 2.16 1pyaE1 PRO 30 HG3 -0.00 0.02 0.11 -0.04 2.03 2.11 1pyaE1 PRO 30 HD2 -0.02 0.04 0.25 -0.04 3.68 3.91 1pyaE1 PRO 30 HD3 -0.03 0.18 0.20 -0.04 3.65 3.97 1pyaE1 GLY 31 H -0.01 0.19 0.22 -0.55 8.43 8.28 1pyaE1 GLY 31 HA2 0.01 -0.03 0.31 -0.51 4.01 3.78 1pyaE1 GLY 31 HA3 0.00 0.17 0.69 -0.51 4.01 4.36 1pyaE1 ASN 32 H -0.03 0.19 -0.18 -0.55 8.53 7.96 1pyaE1 ASN 32 HD21 -0.01 0.22 -0.15 -0.04 7.03 7.04 1pyaE1 ASN 32 HD22 0.04 -0.10 -0.09 -0.04 7.74 7.55 1pyaE1 ASN 32 HA -0.03 0.13 0.72 -0.75 4.76 4.82 1pyaE1 ASN 32 HB2 -0.01 -0.01 0.03 -0.04 2.88 2.85 1pyaE1 ASN 32 HB3 0.01 0.04 -0.05 -0.04 2.79 2.75 1pyaE1 ILE 33 H 0.01 0.60 0.26 -0.55 8.25 8.56 1pyaE1 ILE 33 HA 0.01 0.09 0.87 -0.75 4.18 4.40 1pyaE1 ILE 33 HB 0.01 -0.03 0.09 -0.04 1.89 1.92 1pyaE1 ILE 33 HG12 0.01 -0.04 -0.06 -0.04 1.49 1.36 1pyaE1 ILE 33 HG13 0.01 0.12 -0.44 -0.04 1.21 0.85 1pyaE1 ILE 33 HG23 0.01 -0.03 -0.09 -0.04 0.93 0.78 1pyaE1 ILE 33 HD13 0.01 0.00 -0.10 -0.04 0.88 0.75 1pyaE1 GLY 34 H 0.02 0.20 0.10 -0.55 8.43 8.20 1pyaE1 GLY 34 HA2 0.01 -0.02 0.29 -0.51 4.01 3.79 1pyaE1 GLY 34 HA3 0.02 0.11 0.48 -0.51 4.01 4.11 1pyaE1 ASN 35 H 0.02 -0.01 0.15 -0.55 8.53 8.15 1pyaE1 ASN 35 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.97 1pyaE1 ASN 35 HD22 0.01 0.06 0.03 -0.04 7.74 7.80 1pyaE1 ASN 35 HA 0.10 0.25 0.93 -0.75 4.76 5.28 1pyaE1 ASN 35 HB2 0.02 -0.03 0.12 -0.04 2.88 2.95 1pyaE1 ASN 35 HB3 0.06 0.02 0.22 -0.04 2.79 3.05 1pyaE1 GLY 36 H 0.03 0.60 -0.03 -0.55 8.43 8.48 1pyaE1 GLY 36 HA2 -0.22 0.21 0.91 -0.51 4.01 4.39 1pyaE1 GLY 36 HA3 -0.13 -0.18 0.22 -0.51 4.01 3.41 1pyaE1 TYR 37 H -0.37 0.25 0.14 -0.55 8.29 7.76 1pyaE1 TYR 37 HA -0.02 0.11 0.48 -0.75 4.56 4.39 1pyaE1 TYR 37 HB2 -0.15 0.06 0.04 -0.04 3.06 2.96 1pyaE1 TYR 37 HB3 -0.41 0.07 -0.05 -0.04 2.98 2.54 1pyaE1 TYR 37 HD2 -1.00 0.03 -0.34 -0.04 7.15 5.80 1pyaE1 TYR 37 HE2 -0.24 -0.00 -0.07 -0.04 6.85 6.50 1pyaE1 VAL 38 H 0.13 0.23 0.18 -0.55 8.24 8.23 1pyaE1 VAL 38 HA 0.09 0.12 0.82 -0.75 4.13 4.40 1pyaE1 VAL 38 HB 0.06 0.00 0.11 -0.04 2.12 2.25 1pyaE1 VAL 38 HG13 0.04 0.02 0.02 -0.04 0.97 1.00 1pyaE1 VAL 38 HG23 0.03 -0.00 -0.12 -0.04 0.95 0.82 1pyaE1 THR 39 H 0.05 0.22 0.20 -0.55 8.28 8.20 1pyaE1 THR 39 HA -0.00 0.18 0.76 -0.75 4.39 4.58 1pyaE1 THR 39 HB -0.05 0.02 -0.21 -0.04 4.32 4.04 1pyaE1 THR 39 HG23 0.03 -0.00 -0.08 -0.04 1.22 1.12 1pyaE1 GLY 40 H -0.01 0.32 0.22 -0.55 8.43 8.42 1pyaE1 GLY 40 HA2 0.01 0.10 0.57 -0.51 4.01 4.17 1pyaE1 GLY 40 HA3 0.01 0.07 0.22 -0.51 4.01 3.80 1pyaE1 LEU 41 H 0.00 0.21 0.13 -0.55 8.37 8.17 1pyaE1 LEU 41 HA -0.01 0.19 0.96 -0.75 4.35 4.74 1pyaE1 LEU 41 HB2 0.00 -0.02 0.13 -0.04 1.64 1.71 1pyaE1 LEU 41 HB3 -0.00 0.02 -0.07 -0.04 1.64 1.55 1pyaE1 LEU 41 HG -0.00 0.05 -0.07 -0.04 1.64 1.58 1pyaE1 LEU 41 HD13 0.00 -0.00 -0.27 -0.04 0.93 0.62 1pyaE1 LEU 41 HD23 -0.00 0.00 -0.03 -0.04 0.89 0.82 1pyaE1 LYS 42 H -0.01 0.26 0.11 -0.55 8.42 8.23 1pyaE1 LYS 42 HA -0.01 0.16 0.86 -0.75 4.32 4.57 1pyaE1 LYS 42 HB2 -0.01 0.01 -0.11 -0.04 1.87 1.73 1pyaE1 LYS 42 HB3 -0.02 -0.02 0.08 -0.04 1.79 1.79 1pyaE1 LYS 42 HG2 -0.04 -0.06 -0.31 -0.04 1.46 1.01 1pyaE1 LYS 42 HG3 -0.02 -0.00 -0.01 -0.04 1.46 1.38 1pyaE1 LYS 42 HD2 -0.03 0.10 -0.02 -0.04 1.69 1.69 1pyaE1 LYS 42 HD3 -0.04 -0.08 -0.06 -0.04 1.68 1.46 1pyaE1 LYS 42 HE2 -0.08 -0.11 -0.06 -0.04 2.99 2.69 1pyaE1 LYS 42 HE3 -0.07 -0.13 -0.16 -0.04 2.99 2.59 1pyaE1 VAL 43 H -0.02 0.26 0.09 -0.55 8.24 8.03 1pyaE1 VAL 43 HA -0.03 0.17 0.65 -0.75 4.13 4.17 1pyaE1 VAL 43 HB -0.02 0.01 0.03 -0.04 2.12 2.10 1pyaE1 VAL 43 HG13 -0.01 -0.00 -0.02 -0.04 0.97 0.89 1pyaE1 VAL 43 HG23 -0.01 -0.01 0.03 -0.04 0.95 0.92 1pyaE1 ASP 44 H -0.05 0.31 0.13 -0.55 8.40 8.24 1pyaE1 ASP 44 HA -0.03 0.09 0.49 -0.75 4.63 4.42 1pyaE1 ASP 44 HB2 -0.06 0.02 -0.08 -0.04 2.71 2.55 1pyaE1 ASP 44 HB3 -0.05 0.05 0.06 -0.04 2.70 2.72 1pyaE1 ALA 45 H -0.03 0.25 0.17 -0.55 8.40 8.24 1pyaE1 ALA 45 HA -0.05 0.18 0.90 -0.75 4.34 4.60 1pyaE1 ALA 45 HB3 -0.02 0.01 0.01 -0.04 1.41 1.36 1pyaE1 GLY 46 H -0.04 0.22 0.16 -0.55 8.43 8.22 1pyaE1 GLY 46 HA2 -0.02 0.16 0.69 -0.51 4.01 4.32 1pyaE1 GLY 46 HA3 -0.03 0.10 0.26 -0.51 4.01 3.83 1pyaE1 VAL 47 H -0.00 0.21 0.16 -0.55 8.24 8.05 1pyaE1 VAL 47 HA 0.00 0.21 0.96 -0.75 4.13 4.55 1pyaE1 VAL 47 HB 0.00 0.03 0.06 -0.04 2.12 2.17 1pyaE1 VAL 47 HG13 -0.00 0.01 -0.18 -0.04 0.97 0.76 1pyaE1 VAL 47 HG23 0.00 -0.01 -0.13 -0.04 0.95 0.77 1pyaE1 ARG 48 H 0.01 0.30 0.17 -0.55 8.46 8.39 1pyaE1 ARG 48 HA 0.01 0.10 0.41 -0.75 4.34 4.11 1pyaE1 ARG 48 HB2 0.01 0.08 0.00 -0.04 1.90 1.95 1pyaE1 ARG 48 HB3 0.01 -0.03 -0.03 -0.04 1.80 1.71 1pyaE1 ARG 48 HG2 0.01 -0.08 -0.01 -0.04 1.67 1.55 1pyaE1 ARG 48 HG3 0.01 0.30 -0.18 -0.04 1.67 1.76 1pyaE1 ARG 48 HD2 0.01 0.01 0.03 -0.04 3.22 3.23 1pyaE1 ARG 48 HD3 0.01 -0.01 0.01 -0.04 3.22 3.19 1pyaE1 ASP 49 H 0.01 0.14 0.09 -0.55 8.40 8.09 1pyaE1 ASP 49 HA 0.00 0.09 0.73 -0.75 4.63 4.70 1pyaE1 ASP 49 HB2 0.01 -0.01 0.06 -0.04 2.71 2.73 1pyaE1 ASP 49 HB3 0.00 0.05 0.04 -0.04 2.70 2.76 1pyaE1 LYS 50 H 0.00 0.10 0.13 -0.55 8.42 8.11 1pyaE1 LYS 50 HA 0.01 0.01 0.28 -0.75 4.32 3.86 1pyaE1 LYS 50 HB2 0.00 -0.01 0.16 -0.04 1.87 1.97 1pyaE1 LYS 50 HB3 0.00 0.04 -0.05 -0.04 1.79 1.74 1pyaE1 LYS 50 HG2 0.01 -0.06 0.06 -0.04 1.46 1.42 1pyaE1 LYS 50 HG3 0.01 0.01 0.03 -0.04 1.46 1.47 1pyaE1 LYS 50 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.63 1pyaE1 LYS 50 HD3 0.00 0.15 -0.05 -0.04 1.68 1.74 1pyaE1 LYS 50 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1pyaE1 LYS 50 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 1pyaE1 SER 51 H 0.00 0.10 0.14 -0.55 8.46 8.17 1pyaE1 SER 51 HA 0.00 0.25 0.85 -0.75 4.49 4.85 1pyaE1 SER 51 HB2 0.00 -0.01 0.17 -0.04 3.95 4.07 1pyaE1 SER 51 HB3 0.00 0.14 0.03 -0.04 3.93 4.06 1pyaE1 ASP 52 H 0.00 0.19 0.13 -0.55 8.40 8.18 1pyaE1 ASP 52 HA 0.00 0.12 0.43 -0.75 4.63 4.43 1pyaE1 ASP 52 HB2 0.00 0.03 0.06 -0.04 2.71 2.75 1pyaE1 ASP 52 HB3 0.00 0.05 0.12 -0.04 2.70 2.83 1pyaE1 ASP 53 H 0.00 0.06 -0.49 -0.55 8.40 7.42 1pyaE1 ASP 53 HA 0.00 0.20 0.93 -0.75 4.63 5.01 1pyaE1 ASP 53 HB2 0.00 0.07 -0.10 -0.04 2.71 2.65 1pyaE1 ASP 53 HB3 0.00 -0.03 0.13 -0.04 2.70 2.76 1pyaE1 ASP 54 H 0.00 0.31 0.15 -0.55 8.40 8.31 1pyaE1 ASP 54 HA 0.00 0.10 0.36 -0.75 4.63 4.34 1pyaE1 ASP 54 HB2 -0.00 -0.01 0.12 -0.04 2.71 2.78 1pyaE1 ASP 54 HB3 0.00 0.05 0.01 -0.04 2.70 2.73 1pyaE1 VAL 55 H -0.00 0.12 -0.08 -0.55 8.24 7.73 1pyaE1 VAL 55 HA -0.01 0.13 0.42 -0.75 4.13 3.92 1pyaE1 VAL 55 HB -0.01 -0.05 0.11 -0.04 2.12 2.13 1pyaE1 VAL 55 HG13 -0.02 0.03 -0.06 -0.04 0.97 0.88 1pyaE1 VAL 55 HG23 -0.01 0.02 0.05 -0.04 0.95 0.97 1pyaE1 LEU 56 H -0.00 0.07 -0.27 -0.55 8.37 7.63 1pyaE1 LEU 56 HA 0.00 0.09 0.28 -0.75 4.35 3.97 1pyaE1 LEU 56 HB2 0.00 0.05 0.09 -0.04 1.64 1.75 1pyaE1 LEU 56 HB3 0.00 0.05 0.02 -0.04 1.64 1.67 1pyaE1 LEU 56 HG -0.00 -0.08 0.01 -0.04 1.64 1.53 1pyaE1 LEU 56 HD13 0.00 0.01 0.00 -0.04 0.93 0.91 1pyaE1 LEU 56 HD23 -0.00 0.02 -0.03 -0.04 0.89 0.84 1pyaE1 ASP 57 H 0.01 0.41 -0.11 -0.55 8.40 8.16 1pyaE1 ASP 57 HA 0.01 0.04 0.43 -0.75 4.63 4.37 1pyaE1 ASP 57 HB2 0.01 0.07 0.15 -0.04 2.71 2.90 1pyaE1 ASP 57 HB3 0.01 0.02 -0.04 -0.04 2.70 2.65 1pyaE1 GLY 58 H 0.01 0.60 -0.14 -0.55 8.43 8.36 1pyaE1 GLY 58 HA2 0.05 0.01 0.41 -0.51 4.01 3.97 1pyaE1 GLY 58 HA3 0.02 0.09 0.33 -0.51 4.01 3.94 1pyaE1 ILE 59 H 0.01 0.44 -0.18 -0.55 8.25 7.97 1pyaE1 ILE 59 HA 0.01 0.05 0.40 -0.75 4.18 3.89 1pyaE1 ILE 59 HB 0.00 0.05 0.17 -0.04 1.89 2.07 1pyaE1 ILE 59 HG12 -0.05 -0.00 0.02 -0.04 1.49 1.42 1pyaE1 ILE 59 HG13 -0.03 0.07 0.04 -0.04 1.21 1.25 1pyaE1 ILE 59 HG23 0.00 -0.01 -0.12 -0.04 0.93 0.77 1pyaE1 ILE 59 HD13 -0.02 -0.03 -0.09 -0.04 0.88 0.69 1pyaE1 VAL 60 H 0.03 0.55 -0.05 -0.55 8.24 8.22 1pyaE1 VAL 60 HA 0.04 0.04 0.43 -0.75 4.13 3.89 1pyaE1 VAL 60 HB 0.02 0.06 0.14 -0.04 2.12 2.30 1pyaE1 VAL 60 HG13 0.02 0.00 -0.06 -0.04 0.97 0.89 1pyaE1 VAL 60 HG23 0.02 0.02 0.04 -0.04 0.95 0.98 1pyaE1 SER 61 H 0.04 0.60 -0.09 -0.55 8.46 8.47 1pyaE1 SER 61 HA 0.02 0.06 0.15 -0.75 4.49 3.97 1pyaE1 SER 61 HB2 0.02 0.11 -0.15 -0.04 3.95 3.89 1pyaE1 SER 61 HB3 0.02 -0.09 -0.10 -0.04 3.93 3.73 1pyaE1 TYR 62 H 0.15 0.50 -0.29 -0.55 8.29 8.11 1pyaE1 TYR 62 HA -0.01 0.01 0.42 -0.75 4.56 4.22 1pyaE1 TYR 62 HB2 -0.01 0.25 0.19 -0.04 3.06 3.45 1pyaE1 TYR 62 HB3 -0.01 0.09 0.15 -0.04 2.98 3.16 1pyaE1 TYR 62 HD2 -0.02 0.00 -0.10 -0.04 7.15 6.99 1pyaE1 TYR 62 HE2 -0.02 0.00 -0.03 -0.04 6.85 6.76 1pyaE1 ASP 63 H 0.14 0.60 -0.08 -0.55 8.40 8.52 1pyaE1 ASP 63 HA 0.07 -0.01 0.35 -0.75 4.63 4.29 1pyaE1 ASP 63 HB2 0.06 0.13 0.18 -0.04 2.71 3.04 1pyaE1 ASP 63 HB3 0.04 0.08 0.12 -0.04 2.70 2.90 1pyaE1 ARG 64 H 0.02 0.60 -0.27 -0.55 8.46 8.26 1pyaE1 ARG 64 HA 0.01 0.00 0.47 -0.75 4.34 4.07 1pyaE1 ARG 64 HB2 0.01 0.22 0.19 -0.04 1.90 2.28 1pyaE1 ARG 64 HB3 -0.01 -0.11 0.08 -0.04 1.80 1.72 1pyaE1 ARG 64 HG2 0.01 -0.02 0.11 -0.04 1.67 1.73 1pyaE1 ARG 64 HG3 0.01 -0.04 0.10 -0.04 1.67 1.70 1pyaE1 ARG 64 HD2 0.02 -0.05 0.02 -0.04 3.22 3.16 1pyaE1 ARG 64 HD3 0.02 0.04 0.02 -0.04 3.22 3.25 1pyaE1 ALA 65 H -0.08 0.46 -0.26 -0.55 8.40 7.98 1pyaE1 ALA 65 HA -0.07 0.05 0.24 -0.75 4.34 3.80 1pyaE1 ALA 65 HB3 -0.22 0.01 -0.05 -0.04 1.41 1.10 1pyaE1 GLU 66 H -0.14 0.55 -0.12 -0.55 8.60 8.35 1pyaE1 GLU 66 HA -0.12 0.07 0.36 -0.75 4.29 3.84 1pyaE1 GLU 66 HB2 -0.05 0.06 0.03 -0.04 2.09 2.09 1pyaE1 GLU 66 HB3 -0.11 -0.04 -0.25 -0.04 1.99 1.55 1pyaE1 GLU 66 HG2 -0.07 -0.01 -0.05 -0.04 2.34 2.17 1pyaE1 GLU 66 HG3 -0.15 0.12 -0.06 -0.04 2.34 2.20 1pyaE1 THR 67 H -0.03 0.31 -0.48 -0.55 8.28 7.54 1pyaE1 THR 67 HA 0.13 -0.05 0.58 -0.75 4.39 4.29 1pyaE1 THR 67 HB 0.03 0.43 0.20 -0.04 4.32 4.93 1pyaE1 THR 67 HG23 0.07 -0.01 -0.07 -0.04 1.22 1.16 1pyaE1 LYS 68 H 0.00 0.26 -0.29 -0.55 8.42 7.85 1pyaE1 LYS 68 HA 0.04 -0.03 0.58 -0.75 4.32 4.16 1pyaE1 LYS 68 HB2 -0.00 0.15 0.16 -0.04 1.87 2.14 1pyaE1 LYS 68 HB3 -0.01 0.06 0.09 -0.04 1.79 1.88 1pyaE1 LYS 68 HG2 0.01 -0.04 -0.03 -0.04 1.46 1.35 1pyaE1 LYS 68 HG3 0.01 -0.05 0.08 -0.04 1.46 1.45 1pyaE1 LYS 68 HD2 -0.02 0.15 0.09 -0.04 1.69 1.87 1pyaE1 LYS 68 HD3 -0.01 -0.09 0.04 -0.04 1.68 1.58 1pyaE1 LYS 68 HE2 -0.00 -0.04 0.05 -0.04 2.99 2.96 1pyaE1 LYS 68 HE3 -0.01 0.11 0.10 -0.04 2.99 3.16 1pyaE1 ASN 69 H 0.03 0.06 0.11 -0.55 8.53 8.19 1pyaE1 ASN 69 HD21 0.00 -0.03 0.03 -0.04 7.03 6.99 1pyaE1 ASN 69 HD22 -0.00 0.05 -0.03 -0.04 7.74 7.72 1pyaE1 ASN 69 HA 0.03 -0.03 0.34 -0.75 4.76 4.34 1pyaE1 ASN 69 HB2 0.01 0.17 -0.10 -0.04 2.88 2.92 1pyaE1 ASN 69 HB3 0.01 -0.03 0.22 -0.04 2.79 2.95 1pyaE1 ALA 70 H 0.02 0.17 0.17 -0.55 8.40 8.21 1pyaE1 ALA 70 HA 0.06 -0.03 0.33 -0.75 4.34 3.94 1pyaE1 ALA 70 HB3 0.02 -0.00 0.07 -0.04 1.41 1.46 1pyaE1 TYR 71 H 0.17 0.05 0.19 -0.55 8.29 8.15 1pyaE1 TYR 71 HA 0.01 0.22 0.46 -0.75 4.56 4.49 1pyaE1 TYR 71 HB2 0.02 0.06 0.13 -0.04 3.06 3.23 1pyaE1 TYR 71 HB3 0.03 -0.05 0.19 -0.04 2.98 3.11 1pyaE1 TYR 71 HD2 0.03 0.10 0.01 -0.04 7.15 7.25 1pyaE1 TYR 71 HE2 0.01 0.01 -0.03 -0.04 6.85 6.80 1pyaE1 ILE 72 H -0.22 0.75 0.30 -0.55 8.25 8.53 1pyaE1 ILE 72 HA -0.21 0.21 0.87 -0.75 4.18 4.29 1pyaE1 ILE 72 HB -0.10 -0.09 0.14 -0.04 1.89 1.80 1pyaE1 ILE 72 HG12 -0.08 0.18 0.05 -0.04 1.49 1.59 1pyaE1 ILE 72 HG13 -0.13 -0.02 -0.04 -0.04 1.21 0.98 1pyaE1 ILE 72 HG23 -0.04 -0.00 -0.20 -0.04 0.93 0.64 1pyaE1 ILE 72 HD13 -0.04 -0.04 -0.03 -0.04 0.88 0.72 1pyaE1 GLY 73 H -1.39 0.08 -0.09 -0.55 8.43 6.49 1pyaE1 GLY 73 HA2 -0.23 -0.01 0.42 -0.51 4.01 3.69 1pyaE1 GLY 73 HA3 -0.45 0.02 0.26 -0.51 4.01 3.33 1pyaE1 GLN 74 H -0.09 0.10 0.15 -0.55 8.47 8.09 1pyaE1 GLN 74 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.92 1pyaE1 GLN 74 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.63 1pyaE1 GLN 74 HA -0.04 -0.01 0.26 -0.75 4.36 3.82 1pyaE1 GLN 74 HB2 -0.04 0.18 -0.18 -0.04 2.15 2.07 1pyaE1 GLN 74 HB3 -0.05 -0.02 0.14 -0.04 2.02 2.05 1pyaE1 GLN 74 HG2 0.01 -0.02 -0.00 -0.04 2.40 2.35 1pyaE1 GLN 74 HG3 0.06 -0.04 -0.20 -0.04 2.39 2.17 1pyaE1 ILE 75 H -0.07 0.11 -0.07 -0.55 8.25 7.67 1pyaE1 ILE 75 HA -0.07 0.22 0.90 -0.75 4.18 4.47 1pyaE1 ILE 75 HB -0.05 -0.02 -0.10 -0.04 1.89 1.68 1pyaE1 ILE 75 HG12 -0.07 0.35 -0.03 -0.04 1.49 1.69 1pyaE1 ILE 75 HG13 -0.03 -0.14 -0.37 -0.04 1.21 0.63 1pyaE1 ILE 75 HG23 -0.10 0.05 -0.27 -0.04 0.93 0.57 1pyaE1 ILE 75 HD13 -0.03 -0.01 -0.13 -0.04 0.88 0.66 1pyaE1 ASN 76 H -0.04 0.21 0.10 -0.55 8.53 8.25 1pyaE1 ASN 76 HD21 -0.03 0.01 -0.05 -0.04 7.03 6.91 1pyaE1 ASN 76 HD22 -0.03 0.01 0.02 -0.04 7.74 7.70 1pyaE1 ASN 76 HA -0.03 0.09 0.72 -0.75 4.76 4.78 1pyaE1 ASN 76 HB2 -0.03 -0.00 0.17 -0.04 2.88 2.97 1pyaE1 ASN 76 HB3 -0.03 0.02 -0.02 -0.04 2.79 2.72 1pyaE1 MET 77 H -0.03 0.18 0.08 -0.55 8.47 8.15 1pyaE1 MET 77 HA -0.01 0.15 0.72 -0.75 4.52 4.63 1pyaE1 MET 77 HB2 0.02 0.03 -0.04 -0.04 2.15 2.12 1pyaE1 MET 77 HB3 -0.01 -0.04 0.09 -0.04 2.03 2.02 1pyaE1 MET 77 HG2 0.00 0.09 -0.22 -0.04 2.63 2.47 1pyaE1 MET 77 HG3 0.01 0.02 -0.01 -0.04 2.56 2.54 1pyaE1 MET 77 HE3 0.10 0.01 -0.05 -0.04 2.10 2.12 1pyaE1 THR 78 H -0.01 0.21 0.16 -0.55 8.28 8.08 1pyaE1 THR 78 HA -0.02 0.10 0.73 -0.75 4.39 4.44 1pyaE1 THR 78 HB -0.01 0.03 0.02 -0.04 4.32 4.31 1pyaE1 THR 78 HG23 -0.02 0.01 -0.13 -0.04 1.22 1.04 1pyaE1 THR 79 H -0.02 0.12 0.08 -0.55 8.28 7.92 1pyaE1 THR 79 HA -0.01 0.17 0.86 -0.75 4.39 4.66 1pyaE1 THR 79 HB -0.01 -0.03 0.06 -0.04 4.32 4.30 1pyaE1 THR 79 HG23 -0.00 -0.00 -0.19 -0.04 1.22 0.99 1pyaE1 ALA 80 H -0.01 0.26 0.19 -0.55 8.40 8.29 1pyaE1 ALA 80 HA -0.01 0.13 0.73 -0.75 4.34 4.45 1pyaE1 ALA 80 HB3 -0.02 0.02 0.06 -0.04 1.41 1.42 1pyaE1 SER 81 H -0.00 0.24 -0.01 -0.55 8.46 8.14 1pyaE1 SER 81 HA -0.01 0.24 0.59 -0.75 4.49 4.56 1pyaE1 SER 81 HB2 -0.00 0.02 0.04 -0.04 3.95 3.97 1pyaE1 SER 81 HB3 -0.00 0.04 -0.19 -0.04 3.93 3.74