============================================================================= 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 38.308 116.001 36.531 -99.200 -91.000 TRP 23 1.040 32.693 120.067 35.620 -99.200 -91.000 TRP6 23 1.020 32.890 118.169 34.254 -99.200 -91.000 TYR 27 0.840 43.123 118.241 51.292 -99.200 -91.000 TYR 37 0.840 42.753 122.862 53.257 -99.200 -91.000 TYR 62 0.840 22.273 117.828 52.536 -99.200 -91.000 TYR 71 0.840 24.607 122.367 40.326 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pyaA1 SER 1 HA -0.01 0.05 0.18 -0.75 4.49 3.96 1pyaA1 SER 1 HB2 -0.01 -0.06 0.13 -0.04 3.95 3.96 1pyaA1 SER 1 HB3 -0.01 0.11 0.09 -0.04 3.93 4.07 1pyaA1 GLU 2 H -0.01 0.18 0.12 -0.55 8.60 8.35 1pyaA1 GLU 2 HA -0.01 0.11 0.47 -0.75 4.29 4.11 1pyaA1 GLU 2 HB2 -0.01 0.00 0.18 -0.04 2.09 2.22 1pyaA1 GLU 2 HB3 -0.01 0.04 -0.01 -0.04 1.99 1.97 1pyaA1 GLU 2 HG2 -0.00 0.02 0.08 -0.04 2.34 2.40 1pyaA1 GLU 2 HG3 -0.00 0.03 0.05 -0.04 2.34 2.37 1pyaA1 LEU 3 H -0.01 0.09 -0.26 -0.55 8.37 7.64 1pyaA1 LEU 3 HA -0.01 0.08 0.41 -0.75 4.35 4.08 1pyaA1 LEU 3 HB2 -0.01 -0.03 0.08 -0.04 1.64 1.64 1pyaA1 LEU 3 HB3 -0.02 0.08 -0.02 -0.04 1.64 1.64 1pyaA1 LEU 3 HG -0.01 0.01 0.02 -0.04 1.64 1.62 1pyaA1 LEU 3 HD13 -0.02 0.02 -0.04 -0.04 0.93 0.84 1pyaA1 LEU 3 HD23 -0.02 -0.00 0.02 -0.04 0.89 0.85 1pyaA1 ASP 4 H -0.02 0.39 -0.28 -0.55 8.40 7.95 1pyaA1 ASP 4 HA -0.02 -0.00 0.35 -0.75 4.63 4.20 1pyaA1 ASP 4 HB2 -0.01 0.30 0.15 -0.04 2.71 3.10 1pyaA1 ASP 4 HB3 -0.02 -0.04 0.08 -0.04 2.70 2.68 1pyaA1 ALA 5 H -0.01 0.26 -0.38 -0.55 8.40 7.72 1pyaA1 ALA 5 HA -0.01 0.06 0.37 -0.75 4.34 4.00 1pyaA1 ALA 5 HB3 -0.01 0.04 0.10 -0.04 1.41 1.51 1pyaA1 LYS 6 H -0.01 0.30 -0.24 -0.55 8.42 7.91 1pyaA1 LYS 6 HA -0.01 0.07 0.41 -0.75 4.32 4.04 1pyaA1 LYS 6 HB2 -0.01 0.03 0.07 -0.04 1.87 1.92 1pyaA1 LYS 6 HB3 -0.01 -0.02 0.06 -0.04 1.79 1.78 1pyaA1 LYS 6 HG2 -0.01 0.15 0.14 -0.04 1.46 1.70 1pyaA1 LYS 6 HG3 -0.01 -0.05 0.03 -0.04 1.46 1.39 1pyaA1 LYS 6 HD2 -0.01 0.00 0.01 -0.04 1.69 1.65 1pyaA1 LYS 6 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.60 1pyaA1 LYS 6 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1pyaA1 LYS 6 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1pyaA1 LEU 7 H -0.02 0.55 0.03 -0.55 8.37 8.38 1pyaA1 LEU 7 HA -0.02 0.01 0.44 -0.75 4.35 4.02 1pyaA1 LEU 7 HB2 -0.02 0.17 0.15 -0.04 1.64 1.90 1pyaA1 LEU 7 HB3 -0.03 0.07 -0.05 -0.04 1.64 1.59 1pyaA1 LEU 7 HG -0.04 -0.01 -0.08 -0.04 1.64 1.46 1pyaA1 LEU 7 HD13 -0.02 0.00 -0.02 -0.04 0.93 0.84 1pyaA1 LEU 7 HD23 -0.04 -0.02 -0.19 -0.04 0.89 0.61 1pyaA1 ASN 8 H -0.01 0.66 -0.02 -0.55 8.53 8.60 1pyaA1 ASN 8 HD21 -0.01 -0.10 -0.03 -0.04 7.03 6.85 1pyaA1 ASN 8 HD22 -0.01 -0.02 -0.05 -0.04 7.74 7.62 1pyaA1 ASN 8 HA -0.01 0.25 0.34 -0.75 4.76 4.59 1pyaA1 ASN 8 HB2 -0.01 0.08 0.15 -0.04 2.88 3.06 1pyaA1 ASN 8 HB3 -0.01 -0.07 0.03 -0.04 2.79 2.71 1pyaA1 LYS 9 H -0.01 0.32 -0.50 -0.55 8.42 7.67 1pyaA1 LYS 9 HA -0.00 0.02 0.38 -0.75 4.32 3.95 1pyaA1 LYS 9 HB2 -0.01 0.22 0.16 -0.04 1.87 2.20 1pyaA1 LYS 9 HB3 -0.00 -0.07 0.07 -0.04 1.79 1.75 1pyaA1 LYS 9 HG2 -0.00 -0.07 0.07 -0.04 1.46 1.41 1pyaA1 LYS 9 HG3 -0.00 0.11 0.11 -0.04 1.46 1.64 1pyaA1 LYS 9 HD2 -0.00 0.04 0.08 -0.04 1.69 1.76 1pyaA1 LYS 9 HD3 -0.00 -0.05 0.04 -0.04 1.68 1.63 1pyaA1 LYS 9 HE2 -0.00 -0.06 -0.00 -0.04 2.99 2.88 1pyaA1 LYS 9 HE3 -0.00 -0.04 0.02 -0.04 2.99 2.93 1pyaA1 LEU 10 H -0.01 0.44 -0.26 -0.55 8.37 8.00 1pyaA1 LEU 10 HA -0.00 0.07 0.67 -0.75 4.35 4.33 1pyaA1 LEU 10 HB2 -0.01 0.19 0.24 -0.04 1.64 2.02 1pyaA1 LEU 10 HB3 -0.01 -0.06 0.11 -0.04 1.64 1.64 1pyaA1 LEU 10 HG -0.00 -0.05 0.06 -0.04 1.64 1.61 1pyaA1 LEU 10 HD13 -0.00 0.01 -0.03 -0.04 0.93 0.86 1pyaA1 LEU 10 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 1pyaA1 GLY 11 H -0.00 0.47 -0.40 -0.55 8.43 7.95 1pyaA1 GLY 11 HA2 -0.00 0.01 0.28 -0.51 4.01 3.79 1pyaA1 GLY 11 HA3 0.00 0.08 0.70 -0.51 4.01 4.28 1pyaA1 VAL 12 H -0.01 0.37 -0.11 -0.55 8.24 7.95 1pyaA1 VAL 12 HA -0.01 0.17 0.55 -0.75 4.13 4.08 1pyaA1 VAL 12 HB -0.02 -0.07 -0.08 -0.04 2.12 1.90 1pyaA1 VAL 12 HG13 -0.05 -0.01 -0.14 -0.04 0.97 0.73 1pyaA1 VAL 12 HG23 -0.01 0.02 -0.12 -0.04 0.95 0.79 1pyaA1 ASP 13 H -0.03 0.40 0.20 -0.55 8.40 8.42 1pyaA1 ASP 13 HA -0.03 0.17 0.57 -0.75 4.63 4.59 1pyaA1 ASP 13 HB2 -0.01 -0.09 0.11 -0.04 2.71 2.68 1pyaA1 ASP 13 HB3 -0.01 0.16 -0.06 -0.04 2.70 2.75 1pyaA1 ARG 14 H -0.04 0.18 0.08 -0.55 8.46 8.14 1pyaA1 ARG 14 HA -0.12 0.16 0.62 -0.75 4.34 4.24 1pyaA1 ARG 14 HB2 -0.06 -0.04 0.02 -0.04 1.90 1.78 1pyaA1 ARG 14 HB3 -0.06 0.04 0.09 -0.04 1.80 1.84 1pyaA1 ARG 14 HG2 -0.11 0.05 0.07 -0.04 1.67 1.64 1pyaA1 ARG 14 HG3 -0.17 0.05 -0.00 -0.04 1.67 1.51 1pyaA1 ARG 14 HD2 -0.10 0.03 -0.04 -0.04 3.22 3.07 1pyaA1 ARG 14 HD3 -0.08 -0.02 -0.12 -0.04 3.22 2.96 1pyaA1 ILE 15 H -0.02 0.05 -0.17 -0.55 8.25 7.56 1pyaA1 ILE 15 HA -0.00 0.12 0.55 -0.75 4.18 4.09 1pyaA1 ILE 15 HB 0.01 -0.15 0.13 -0.04 1.89 1.84 1pyaA1 ILE 15 HG12 -0.00 0.08 -0.03 -0.04 1.49 1.50 1pyaA1 ILE 15 HG13 -0.01 -0.13 -0.06 -0.04 1.21 0.97 1pyaA1 ILE 15 HG23 0.01 0.09 -0.21 -0.04 0.93 0.78 1pyaA1 ILE 15 HD13 -0.00 0.01 -0.01 -0.04 0.88 0.84 1pyaA1 ALA 16 H 0.01 0.17 0.03 -0.55 8.40 8.07 1pyaA1 ALA 16 HA 0.06 0.27 0.62 -0.75 4.34 4.54 1pyaA1 ALA 16 HB3 0.06 -0.01 -0.28 -0.04 1.41 1.13 1pyaA1 ILE 17 H 0.03 0.70 0.21 -0.55 8.25 8.64 1pyaA1 ILE 17 HA 0.02 0.16 0.97 -0.75 4.18 4.58 1pyaA1 ILE 17 HB 0.02 0.01 0.07 -0.04 1.89 1.94 1pyaA1 ILE 17 HG12 0.01 0.00 -0.03 -0.04 1.49 1.44 1pyaA1 ILE 17 HG13 0.02 0.07 0.02 -0.04 1.21 1.28 1pyaA1 ILE 17 HG23 0.02 0.01 -0.17 -0.04 0.93 0.74 1pyaA1 ILE 17 HD13 0.01 -0.05 -0.21 -0.04 0.88 0.59 1pyaA1 SER 18 H 0.02 0.19 0.19 -0.55 8.46 8.31 1pyaA1 SER 18 HA -0.06 0.15 0.66 -0.75 4.49 4.48 1pyaA1 SER 18 HB2 -0.01 -0.07 0.07 -0.04 3.95 3.90 1pyaA1 SER 18 HB3 0.03 0.04 0.15 -0.04 3.93 4.10 1pyaA1 PRO 19 HA 0.05 0.08 0.53 -0.51 4.44 4.60 1pyaA1 PRO 19 HB2 0.11 -0.04 0.09 -0.04 2.28 2.40 1pyaA1 PRO 19 HB3 0.03 0.10 0.10 -0.04 2.02 2.22 1pyaA1 PRO 19 HG2 -0.04 -0.02 -0.08 -0.04 2.03 1.85 1pyaA1 PRO 19 HG3 -0.02 0.10 -0.03 -0.04 2.03 2.04 1pyaA1 PRO 19 HD2 -0.28 0.04 0.11 -0.04 3.68 3.52 1pyaA1 PRO 19 HD3 -0.08 0.22 0.10 -0.04 3.65 3.85 1pyaA1 TYR 20 H 0.10 0.09 -0.43 -0.55 8.29 7.49 1pyaA1 TYR 20 HA 0.06 0.11 0.61 -0.75 4.56 4.60 1pyaA1 TYR 20 HB2 0.22 0.15 -0.07 -0.04 3.06 3.32 1pyaA1 TYR 20 HB3 0.24 0.02 0.03 -0.04 2.98 3.24 1pyaA1 TYR 20 HD2 0.28 0.02 -0.22 -0.04 7.15 7.20 1pyaA1 TYR 20 HE2 0.06 0.01 -0.05 -0.04 6.85 6.83 1pyaA1 LYS 21 H 0.03 0.12 0.16 -0.55 8.42 8.17 1pyaA1 LYS 21 HA -0.05 0.09 0.58 -0.75 4.32 4.18 1pyaA1 LYS 21 HB2 -0.09 0.04 0.13 -0.04 1.87 1.89 1pyaA1 LYS 21 HB3 -0.27 -0.01 0.16 -0.04 1.79 1.62 1pyaA1 LYS 21 HG2 -0.23 0.01 -0.11 -0.04 1.46 1.08 1pyaA1 LYS 21 HG3 -0.11 0.00 0.06 -0.04 1.46 1.37 1pyaA1 LYS 21 HD2 -0.17 -0.00 0.01 -0.04 1.69 1.49 1pyaA1 LYS 21 HD3 -0.14 -0.00 -0.01 -0.04 1.68 1.49 1pyaA1 LYS 21 HE2 -0.07 -0.01 0.01 -0.04 2.99 2.88 1pyaA1 LYS 21 HE3 -0.07 0.00 0.01 -0.04 2.99 2.90 1pyaA1 GLN 22 H -0.09 0.15 0.10 -0.55 8.47 8.08 1pyaA1 GLN 22 HE21 0.03 -0.01 -0.01 -0.04 6.97 6.93 1pyaA1 GLN 22 HE22 0.04 -0.00 -0.01 -0.04 7.69 7.68 1pyaA1 GLN 22 HA -0.08 0.00 0.37 -0.75 4.36 3.90 1pyaA1 GLN 22 HB2 -0.34 -0.07 -0.17 -0.04 2.15 1.53 1pyaA1 GLN 22 HB3 -0.83 0.14 0.05 -0.04 2.02 1.33 1pyaA1 GLN 22 HG2 -0.04 0.02 -0.07 -0.04 2.40 2.27 1pyaA1 GLN 22 HG3 -0.09 -0.03 0.06 -0.04 2.39 2.28 1pyaA1 TRP 23 H 0.09 0.46 -0.37 -0.55 7.97 7.60 1pyaA1 TRP 23 HE1 0.05 -0.02 -0.03 -0.04 10.20 10.16 1pyaA1 TRP 23 HA 0.08 0.04 0.42 -0.75 4.62 4.41 1pyaA1 TRP 23 HB2 0.29 -0.06 0.02 -0.04 3.23 3.44 1pyaA1 TRP 23 HB3 0.16 0.17 0.01 -0.04 3.23 3.52 1pyaA1 TRP 23 HD1 0.08 0.02 -0.10 -0.04 7.22 7.18 1pyaA1 TRP 23 HE3 0.02 -0.04 0.02 -0.04 7.59 7.56 1pyaA1 TRP 23 HZ2 0.01 -0.02 -0.01 -0.04 7.44 7.38 1pyaA1 TRP 23 HZ3 -0.20 -0.04 0.02 -0.04 7.13 6.88 1pyaA1 TRP 23 HH2 -0.04 -0.03 0.01 -0.04 7.19 7.08 1pyaA1 THR 24 H 0.25 0.11 0.17 -0.55 8.28 8.27 1pyaA1 THR 24 HA 0.10 0.10 0.64 -0.75 4.39 4.47 1pyaA1 THR 24 HB 0.06 0.04 0.10 -0.04 4.32 4.49 1pyaA1 THR 24 HG23 0.08 0.01 0.03 -0.04 1.22 1.30 1pyaA1 ARG 25 H 0.03 0.24 0.16 -0.55 8.46 8.34 1pyaA1 ARG 25 HA -0.02 0.15 0.70 -0.75 4.34 4.42 1pyaA1 ARG 25 HB2 -0.11 -0.05 -0.08 -0.04 1.90 1.62 1pyaA1 ARG 25 HB3 -0.10 0.09 -0.03 -0.04 1.80 1.72 1pyaA1 ARG 25 HG2 -0.15 -0.03 0.03 -0.04 1.67 1.48 1pyaA1 ARG 25 HG3 -0.13 0.17 -0.31 -0.04 1.67 1.36 1pyaA1 ARG 25 HD2 -1.51 -0.00 -0.08 -0.04 3.22 1.59 1pyaA1 ARG 25 HD3 -1.00 -0.06 -0.12 -0.04 3.22 1.99 1pyaA1 GLY 26 H -0.02 0.13 0.11 -0.55 8.43 8.10 1pyaA1 GLY 26 HA2 0.03 0.11 0.61 -0.51 4.01 4.25 1pyaA1 GLY 26 HA3 0.00 0.07 0.31 -0.51 4.01 3.88 1pyaA1 TYR 27 H 0.13 0.12 0.19 -0.55 8.29 8.17 1pyaA1 TYR 27 HA 0.02 0.11 0.55 -0.75 4.56 4.49 1pyaA1 TYR 27 HB2 0.02 0.01 0.15 -0.04 3.06 3.19 1pyaA1 TYR 27 HB3 -0.06 -0.03 0.14 -0.04 2.98 2.98 1pyaA1 TYR 27 HD2 0.02 0.06 -0.04 -0.04 7.15 7.14 1pyaA1 TYR 27 HE2 0.07 0.04 -0.13 -0.04 6.85 6.79 1pyaA1 MET 28 H -0.36 0.20 0.14 -0.55 8.47 7.90 1pyaA1 MET 28 HA -0.34 0.02 0.28 -0.75 4.52 3.73 1pyaA1 MET 28 HB2 -0.23 0.22 0.33 -0.04 2.15 2.43 1pyaA1 MET 28 HB3 -0.20 -0.05 0.15 -0.04 2.03 1.88 1pyaA1 MET 28 HG2 -0.54 -0.00 -0.03 -0.04 2.63 2.02 1pyaA1 MET 28 HG3 -1.22 -0.06 -0.42 -0.04 2.56 0.81 1pyaA1 MET 28 HE3 -0.03 0.03 -0.07 -0.04 2.10 1.99 1pyaA1 GLU 29 H -0.09 0.37 -0.32 -0.55 8.60 8.02 1pyaA1 GLU 29 HA -0.06 0.08 0.54 -0.75 4.29 4.10 1pyaA1 GLU 29 HB2 -0.06 0.01 0.04 -0.04 2.09 2.03 1pyaA1 GLU 29 HB3 -0.04 0.05 0.02 -0.04 1.99 1.97 1pyaA1 GLU 29 HG2 -0.04 0.03 -0.06 -0.04 2.34 2.23 1pyaA1 GLU 29 HG3 -0.04 0.04 -0.04 -0.04 2.34 2.26 1pyaA1 PRO 30 HA -0.03 0.02 0.32 -0.51 4.44 4.24 1pyaA1 PRO 30 HB2 -0.00 0.02 0.05 -0.04 2.28 2.31 1pyaA1 PRO 30 HB3 -0.02 0.04 0.13 -0.04 2.02 2.13 1pyaA1 PRO 30 HG2 0.01 0.02 0.13 -0.04 2.03 2.14 1pyaA1 PRO 30 HG3 -0.00 0.02 0.10 -0.04 2.03 2.11 1pyaA1 PRO 30 HD2 -0.02 0.05 0.21 -0.04 3.68 3.88 1pyaA1 PRO 30 HD3 -0.03 0.19 0.26 -0.04 3.65 4.03 1pyaA1 GLY 31 H -0.01 0.17 0.22 -0.55 8.43 8.26 1pyaA1 GLY 31 HA2 0.01 -0.02 0.31 -0.51 4.01 3.79 1pyaA1 GLY 31 HA3 0.00 0.16 0.67 -0.51 4.01 4.34 1pyaA1 ASN 32 H -0.03 0.27 -0.06 -0.55 8.53 8.17 1pyaA1 ASN 32 HD21 -0.03 0.13 -0.08 -0.04 7.03 7.02 1pyaA1 ASN 32 HD22 0.01 -0.13 0.00 -0.04 7.74 7.58 1pyaA1 ASN 32 HA -0.03 0.11 0.73 -0.75 4.76 4.81 1pyaA1 ASN 32 HB2 -0.01 -0.03 0.05 -0.04 2.88 2.86 1pyaA1 ASN 32 HB3 0.01 0.05 0.02 -0.04 2.79 2.83 1pyaA1 ILE 33 H 0.01 0.64 0.30 -0.55 8.25 8.65 1pyaA1 ILE 33 HA 0.01 0.10 0.86 -0.75 4.18 4.40 1pyaA1 ILE 33 HB 0.01 -0.04 0.09 -0.04 1.89 1.92 1pyaA1 ILE 33 HG12 0.01 -0.04 -0.04 -0.04 1.49 1.37 1pyaA1 ILE 33 HG13 0.01 0.12 -0.29 -0.04 1.21 1.01 1pyaA1 ILE 33 HG23 0.01 -0.02 -0.08 -0.04 0.93 0.80 1pyaA1 ILE 33 HD13 0.01 0.01 -0.10 -0.04 0.88 0.76 1pyaA1 GLY 34 H 0.02 0.10 0.08 -0.55 8.43 8.08 1pyaA1 GLY 34 HA2 0.02 -0.06 0.34 -0.51 4.01 3.80 1pyaA1 GLY 34 HA3 0.02 0.12 0.55 -0.51 4.01 4.19 1pyaA1 ASN 35 H 0.03 -0.01 0.10 -0.55 8.53 8.10 1pyaA1 ASN 35 HD21 0.02 -0.01 -0.03 -0.04 7.03 6.97 1pyaA1 ASN 35 HD22 0.02 0.06 0.02 -0.04 7.74 7.80 1pyaA1 ASN 35 HA 0.11 0.23 0.88 -0.75 4.76 5.23 1pyaA1 ASN 35 HB2 0.03 -0.03 0.11 -0.04 2.88 2.96 1pyaA1 ASN 35 HB3 0.08 0.02 0.21 -0.04 2.79 3.06 1pyaA1 GLY 36 H 0.05 0.60 -0.11 -0.55 8.43 8.43 1pyaA1 GLY 36 HA2 -0.16 0.20 0.85 -0.51 4.01 4.39 1pyaA1 GLY 36 HA3 -0.10 -0.20 0.18 -0.51 4.01 3.38 1pyaA1 TYR 37 H -0.29 0.27 0.12 -0.55 8.29 7.84 1pyaA1 TYR 37 HA -0.00 0.11 0.52 -0.75 4.56 4.44 1pyaA1 TYR 37 HB2 -0.15 0.03 0.04 -0.04 3.06 2.94 1pyaA1 TYR 37 HB3 -0.41 0.11 -0.13 -0.04 2.98 2.51 1pyaA1 TYR 37 HD2 -0.76 0.04 -0.36 -0.04 7.15 6.02 1pyaA1 TYR 37 HE2 -0.22 -0.00 -0.08 -0.04 6.85 6.51 1pyaA1 VAL 38 H 0.15 0.26 0.19 -0.55 8.24 8.28 1pyaA1 VAL 38 HA 0.08 0.15 0.91 -0.75 4.13 4.52 1pyaA1 VAL 38 HB 0.06 0.00 0.09 -0.04 2.12 2.23 1pyaA1 VAL 38 HG13 0.03 0.02 0.02 -0.04 0.97 1.01 1pyaA1 VAL 38 HG23 0.03 -0.00 -0.11 -0.04 0.95 0.83 1pyaA1 THR 39 H 0.06 0.22 0.21 -0.55 8.28 8.22 1pyaA1 THR 39 HA 0.02 0.18 0.77 -0.75 4.39 4.60 1pyaA1 THR 39 HB 0.04 0.01 -0.25 -0.04 4.32 4.07 1pyaA1 THR 39 HG23 0.05 -0.00 -0.09 -0.04 1.22 1.14 1pyaA1 GLY 40 H 0.01 0.32 0.22 -0.55 8.43 8.43 1pyaA1 GLY 40 HA2 0.01 0.09 0.55 -0.51 4.01 4.16 1pyaA1 GLY 40 HA3 0.01 0.08 0.23 -0.51 4.01 3.83 1pyaA1 LEU 41 H 0.01 0.19 0.13 -0.55 8.37 8.15 1pyaA1 LEU 41 HA -0.00 0.19 0.86 -0.75 4.35 4.65 1pyaA1 LEU 41 HB2 0.00 -0.02 0.13 -0.04 1.64 1.72 1pyaA1 LEU 41 HB3 -0.00 0.01 -0.08 -0.04 1.64 1.53 1pyaA1 LEU 41 HG -0.00 0.04 -0.06 -0.04 1.64 1.58 1pyaA1 LEU 41 HD13 0.00 0.00 -0.25 -0.04 0.93 0.65 1pyaA1 LEU 41 HD23 0.00 0.00 -0.03 -0.04 0.89 0.83 1pyaA1 LYS 42 H -0.01 0.24 0.11 -0.55 8.42 8.21 1pyaA1 LYS 42 HA -0.01 0.16 0.83 -0.75 4.32 4.55 1pyaA1 LYS 42 HB2 -0.01 0.02 -0.10 -0.04 1.87 1.74 1pyaA1 LYS 42 HB3 -0.02 -0.03 0.09 -0.04 1.79 1.79 1pyaA1 LYS 42 HG2 -0.04 -0.07 -0.31 -0.04 1.46 1.00 1pyaA1 LYS 42 HG3 -0.02 0.01 -0.02 -0.04 1.46 1.38 1pyaA1 LYS 42 HD2 -0.03 0.08 -0.05 -0.04 1.69 1.64 1pyaA1 LYS 42 HD3 -0.05 -0.10 -0.05 -0.04 1.68 1.44 1pyaA1 LYS 42 HE2 -0.10 -0.07 0.01 -0.04 2.99 2.79 1pyaA1 LYS 42 HE3 -0.09 -0.14 -0.15 -0.04 2.99 2.57 1pyaA1 VAL 43 H -0.01 0.21 0.06 -0.55 8.24 7.95 1pyaA1 VAL 43 HA -0.03 0.21 0.72 -0.75 4.13 4.29 1pyaA1 VAL 43 HB -0.01 0.01 -0.01 -0.04 2.12 2.07 1pyaA1 VAL 43 HG13 -0.01 -0.01 -0.01 -0.04 0.97 0.91 1pyaA1 VAL 43 HG23 -0.01 -0.01 0.05 -0.04 0.95 0.94 1pyaA1 ASP 44 H -0.05 0.32 0.12 -0.55 8.40 8.25 1pyaA1 ASP 44 HA -0.03 0.08 0.60 -0.75 4.63 4.53 1pyaA1 ASP 44 HB2 -0.06 0.04 -0.13 -0.04 2.71 2.51 1pyaA1 ASP 44 HB3 -0.05 0.05 0.03 -0.04 2.70 2.70 1pyaA1 ALA 45 H -0.03 0.20 0.17 -0.55 8.40 8.20 1pyaA1 ALA 45 HA -0.05 0.21 0.86 -0.75 4.34 4.61 1pyaA1 ALA 45 HB3 -0.02 0.00 0.02 -0.04 1.41 1.37 1pyaA1 GLY 46 H -0.03 0.29 0.22 -0.55 8.43 8.37 1pyaA1 GLY 46 HA2 -0.01 0.11 0.65 -0.51 4.01 4.25 1pyaA1 GLY 46 HA3 -0.02 0.10 0.31 -0.51 4.01 3.88 1pyaA1 VAL 47 H -0.00 0.20 0.17 -0.55 8.24 8.06 1pyaA1 VAL 47 HA 0.01 0.23 0.92 -0.75 4.13 4.53 1pyaA1 VAL 47 HB 0.01 0.01 0.07 -0.04 2.12 2.16 1pyaA1 VAL 47 HG13 0.00 0.01 -0.16 -0.04 0.97 0.78 1pyaA1 VAL 47 HG23 0.00 -0.01 -0.15 -0.04 0.95 0.76 1pyaA1 ARG 48 H 0.01 0.29 0.16 -0.55 8.46 8.37 1pyaA1 ARG 48 HA 0.01 0.10 0.47 -0.75 4.34 4.16 1pyaA1 ARG 48 HB2 0.01 0.06 0.04 -0.04 1.90 1.97 1pyaA1 ARG 48 HB3 0.02 -0.00 -0.01 -0.04 1.80 1.76 1pyaA1 ARG 48 HG2 0.01 -0.07 0.01 -0.04 1.67 1.59 1pyaA1 ARG 48 HG3 0.01 0.34 -0.23 -0.04 1.67 1.75 1pyaA1 ARG 48 HD2 0.01 -0.00 0.02 -0.04 3.22 3.20 1pyaA1 ARG 48 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 1pyaA1 ASP 49 H 0.01 0.13 0.10 -0.55 8.40 8.08 1pyaA1 ASP 49 HA 0.01 0.05 0.59 -0.75 4.63 4.52 1pyaA1 ASP 49 HB2 0.01 -0.00 0.06 -0.04 2.71 2.73 1pyaA1 ASP 49 HB3 0.00 0.05 0.07 -0.04 2.70 2.78 1pyaA1 LYS 50 H 0.00 0.08 0.17 -0.55 8.42 8.13 1pyaA1 LYS 50 HA 0.01 0.01 0.32 -0.75 4.32 3.91 1pyaA1 LYS 50 HB2 0.00 0.01 0.16 -0.04 1.87 2.00 1pyaA1 LYS 50 HB3 0.00 -0.02 0.11 -0.04 1.79 1.85 1pyaA1 LYS 50 HG2 0.00 -0.02 0.01 -0.04 1.46 1.41 1pyaA1 LYS 50 HG3 0.00 0.16 -0.02 -0.04 1.46 1.56 1pyaA1 LYS 50 HD2 0.01 -0.04 0.07 -0.04 1.69 1.68 1pyaA1 LYS 50 HD3 0.01 0.01 0.03 -0.04 1.68 1.68 1pyaA1 LYS 50 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 1pyaA1 LYS 50 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.95 1pyaA1 SER 51 H 0.00 0.11 0.19 -0.55 8.46 8.23 1pyaA1 SER 51 HA 0.00 0.24 0.77 -0.75 4.49 4.75 1pyaA1 SER 51 HB2 0.00 -0.03 0.16 -0.04 3.95 4.05 1pyaA1 SER 51 HB3 0.00 0.14 0.01 -0.04 3.93 4.04 1pyaA1 ASP 52 H 0.00 0.19 0.11 -0.55 8.40 8.16 1pyaA1 ASP 52 HA 0.00 0.13 0.43 -0.75 4.63 4.44 1pyaA1 ASP 52 HB2 0.00 0.03 0.18 -0.04 2.71 2.88 1pyaA1 ASP 52 HB3 0.00 0.04 0.12 -0.04 2.70 2.82 1pyaA1 ASP 53 H 0.00 0.22 -0.63 -0.55 8.40 7.45 1pyaA1 ASP 53 HA -0.00 0.22 0.94 -0.75 4.63 5.03 1pyaA1 ASP 53 HB2 -0.00 0.10 -0.20 -0.04 2.71 2.57 1pyaA1 ASP 53 HB3 0.00 -0.08 0.10 -0.04 2.70 2.68 1pyaA1 ASP 54 H -0.00 0.28 0.11 -0.55 8.40 8.24 1pyaA1 ASP 54 HA 0.00 0.12 0.38 -0.75 4.63 4.38 1pyaA1 ASP 54 HB2 -0.00 0.00 0.10 -0.04 2.71 2.77 1pyaA1 ASP 54 HB3 -0.00 0.06 0.02 -0.04 2.70 2.74 1pyaA1 VAL 55 H -0.00 0.09 -0.11 -0.55 8.24 7.67 1pyaA1 VAL 55 HA -0.01 0.15 0.40 -0.75 4.13 3.91 1pyaA1 VAL 55 HB -0.01 -0.02 0.11 -0.04 2.12 2.15 1pyaA1 VAL 55 HG13 -0.02 0.03 -0.02 -0.04 0.97 0.92 1pyaA1 VAL 55 HG23 -0.01 0.02 0.05 -0.04 0.95 0.97 1pyaA1 LEU 56 H -0.00 0.08 -0.22 -0.55 8.37 7.68 1pyaA1 LEU 56 HA -0.00 0.09 0.27 -0.75 4.35 3.96 1pyaA1 LEU 56 HB2 0.00 0.03 0.08 -0.04 1.64 1.72 1pyaA1 LEU 56 HB3 0.00 0.05 0.04 -0.04 1.64 1.69 1pyaA1 LEU 56 HG -0.00 -0.08 0.03 -0.04 1.64 1.54 1pyaA1 LEU 56 HD13 0.00 0.02 -0.00 -0.04 0.93 0.91 1pyaA1 LEU 56 HD23 -0.00 0.02 -0.05 -0.04 0.89 0.82 1pyaA1 ASP 57 H 0.00 0.39 -0.16 -0.55 8.40 8.08 1pyaA1 ASP 57 HA 0.01 0.04 0.40 -0.75 4.63 4.32 1pyaA1 ASP 57 HB2 0.01 0.08 0.14 -0.04 2.71 2.90 1pyaA1 ASP 57 HB3 0.01 0.02 -0.02 -0.04 2.70 2.67 1pyaA1 GLY 58 H 0.01 0.47 -0.32 -0.55 8.43 8.04 1pyaA1 GLY 58 HA2 0.03 0.02 0.46 -0.51 4.01 4.02 1pyaA1 GLY 58 HA3 0.01 0.09 0.33 -0.51 4.01 3.92 1pyaA1 ILE 59 H 0.01 0.50 -0.04 -0.55 8.25 8.16 1pyaA1 ILE 59 HA 0.01 0.03 0.34 -0.75 4.18 3.81 1pyaA1 ILE 59 HB 0.00 0.05 0.20 -0.04 1.89 2.10 1pyaA1 ILE 59 HG12 -0.03 0.00 0.02 -0.04 1.49 1.44 1pyaA1 ILE 59 HG13 -0.02 0.12 0.06 -0.04 1.21 1.33 1pyaA1 ILE 59 HG23 0.01 -0.00 -0.09 -0.04 0.93 0.81 1pyaA1 ILE 59 HD13 -0.02 -0.03 -0.08 -0.04 0.88 0.71 1pyaA1 VAL 60 H 0.03 0.58 -0.07 -0.55 8.24 8.23 1pyaA1 VAL 60 HA 0.04 0.04 0.36 -0.75 4.13 3.82 1pyaA1 VAL 60 HB 0.02 0.04 0.10 -0.04 2.12 2.24 1pyaA1 VAL 60 HG13 0.02 -0.00 -0.08 -0.04 0.97 0.87 1pyaA1 VAL 60 HG23 0.02 0.04 0.04 -0.04 0.95 1.00 1pyaA1 SER 61 H 0.04 0.51 -0.16 -0.55 8.46 8.31 1pyaA1 SER 61 HA 0.02 0.02 0.12 -0.75 4.49 3.90 1pyaA1 SER 61 HB2 0.03 0.09 -0.13 -0.04 3.95 3.89 1pyaA1 SER 61 HB3 0.02 -0.11 -0.11 -0.04 3.93 3.69 1pyaA1 TYR 62 H 0.15 0.49 -0.38 -0.55 8.29 8.00 1pyaA1 TYR 62 HA -0.01 0.03 0.42 -0.75 4.56 4.24 1pyaA1 TYR 62 HB2 -0.01 0.16 0.11 -0.04 3.06 3.27 1pyaA1 TYR 62 HB3 -0.02 0.09 0.10 -0.04 2.98 3.12 1pyaA1 TYR 62 HD2 -0.02 0.00 -0.08 -0.04 7.15 7.02 1pyaA1 TYR 62 HE2 -0.02 0.00 -0.02 -0.04 6.85 6.76 1pyaA1 ASP 63 H 0.12 0.53 -0.08 -0.55 8.40 8.43 1pyaA1 ASP 63 HA 0.04 -0.01 0.34 -0.75 4.63 4.25 1pyaA1 ASP 63 HB2 0.06 0.10 0.16 -0.04 2.71 3.00 1pyaA1 ASP 63 HB3 0.04 0.11 0.19 -0.04 2.70 3.00 1pyaA1 ARG 64 H 0.01 0.54 -0.26 -0.55 8.46 8.19 1pyaA1 ARG 64 HA 0.00 0.03 0.42 -0.75 4.34 4.04 1pyaA1 ARG 64 HB2 -0.01 0.04 0.12 -0.04 1.90 2.02 1pyaA1 ARG 64 HB3 -0.00 -0.05 0.10 -0.04 1.80 1.81 1pyaA1 ARG 64 HG2 0.02 -0.05 -0.02 -0.04 1.67 1.58 1pyaA1 ARG 64 HG3 0.01 0.05 -0.10 -0.04 1.67 1.59 1pyaA1 ARG 64 HD2 0.01 -0.04 0.06 -0.04 3.22 3.21 1pyaA1 ARG 64 HD3 0.02 -0.04 0.00 -0.04 3.22 3.16 1pyaA1 ALA 65 H -0.09 0.39 -0.32 -0.55 8.40 7.84 1pyaA1 ALA 65 HA -0.07 0.07 0.06 -0.75 4.34 3.64 1pyaA1 ALA 65 HB3 -0.20 0.01 -0.09 -0.04 1.41 1.09 1pyaA1 GLU 66 H -0.18 0.55 -0.17 -0.55 8.60 8.25 1pyaA1 GLU 66 HA -0.16 0.07 0.38 -0.75 4.29 3.83 1pyaA1 GLU 66 HB2 -0.10 0.10 0.04 -0.04 2.09 2.08 1pyaA1 GLU 66 HB3 -0.15 -0.02 -0.25 -0.04 1.99 1.52 1pyaA1 GLU 66 HG2 -0.16 -0.02 -0.02 -0.04 2.34 2.11 1pyaA1 GLU 66 HG3 -0.36 0.11 -0.03 -0.04 2.34 2.02 1pyaA1 THR 67 H -0.05 0.30 -0.47 -0.55 8.28 7.50 1pyaA1 THR 67 HA 0.11 -0.05 0.55 -0.75 4.39 4.24 1pyaA1 THR 67 HB 0.01 0.47 0.20 -0.04 4.32 4.96 1pyaA1 THR 67 HG23 0.07 -0.02 -0.04 -0.04 1.22 1.19 1pyaA1 LYS 68 H -0.02 0.23 -0.34 -0.55 8.42 7.74 1pyaA1 LYS 68 HA 0.02 -0.06 0.51 -0.75 4.32 4.04 1pyaA1 LYS 68 HB2 -0.02 0.17 0.18 -0.04 1.87 2.15 1pyaA1 LYS 68 HB3 -0.01 -0.07 -0.13 -0.04 1.79 1.54 1pyaA1 LYS 68 HG2 0.00 -0.06 0.06 -0.04 1.46 1.42 1pyaA1 LYS 68 HG3 -0.01 0.11 0.05 -0.04 1.46 1.57 1pyaA1 LYS 68 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.61 1pyaA1 LYS 68 HD3 0.00 -0.08 0.05 -0.04 1.68 1.61 1pyaA1 LYS 68 HE2 -0.00 -0.04 0.04 -0.04 2.99 2.95 1pyaA1 LYS 68 HE3 -0.01 0.16 0.09 -0.04 2.99 3.19 1pyaA1 ASN 69 H 0.02 0.02 0.12 -0.55 8.53 8.14 1pyaA1 ASN 69 HD21 0.00 -0.03 0.03 -0.04 7.03 6.99 1pyaA1 ASN 69 HD22 -0.00 0.06 -0.03 -0.04 7.74 7.73 1pyaA1 ASN 69 HA 0.03 -0.03 0.31 -0.75 4.76 4.31 1pyaA1 ASN 69 HB2 0.00 0.16 -0.02 -0.04 2.88 2.99 1pyaA1 ASN 69 HB3 0.01 -0.06 0.20 -0.04 2.79 2.90 1pyaA1 ALA 70 H 0.02 0.06 0.16 -0.55 8.40 8.09 1pyaA1 ALA 70 HA 0.06 -0.06 0.45 -0.75 4.34 4.03 1pyaA1 ALA 70 HB3 0.02 -0.01 0.05 -0.04 1.41 1.43 1pyaA1 TYR 71 H 0.16 0.02 0.18 -0.55 8.29 8.10 1pyaA1 TYR 71 HA 0.00 0.25 0.33 -0.75 4.56 4.39 1pyaA1 TYR 71 HB2 0.02 0.07 0.12 -0.04 3.06 3.23 1pyaA1 TYR 71 HB3 0.03 -0.06 0.18 -0.04 2.98 3.09 1pyaA1 TYR 71 HD2 0.02 0.10 0.00 -0.04 7.15 7.24 1pyaA1 TYR 71 HE2 0.01 0.03 -0.02 -0.04 6.85 6.83 1pyaA1 ILE 72 H -0.27 0.81 0.27 -0.55 8.25 8.51 1pyaA1 ILE 72 HA -0.20 0.17 0.75 -0.75 4.18 4.15 1pyaA1 ILE 72 HB -0.10 -0.10 0.14 -0.04 1.89 1.78 1pyaA1 ILE 72 HG12 -0.10 0.20 0.03 -0.04 1.49 1.59 1pyaA1 ILE 72 HG13 -0.15 -0.02 0.04 -0.04 1.21 1.04 1pyaA1 ILE 72 HG23 -0.04 -0.01 -0.17 -0.04 0.93 0.68 1pyaA1 ILE 72 HD13 -0.06 -0.04 -0.02 -0.04 0.88 0.72 1pyaA1 GLY 73 H -1.67 0.10 -0.11 -0.55 8.43 6.20 1pyaA1 GLY 73 HA2 -0.28 0.05 0.51 -0.51 4.01 3.79 1pyaA1 GLY 73 HA3 -0.57 0.03 0.28 -0.51 4.01 3.24 1pyaA1 GLN 74 H -0.09 0.13 0.16 -0.55 8.47 8.12 1pyaA1 GLN 74 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.92 1pyaA1 GLN 74 HE22 0.03 -0.01 -0.02 -0.04 7.69 7.64 1pyaA1 GLN 74 HA -0.04 0.01 0.27 -0.75 4.36 3.84 1pyaA1 GLN 74 HB2 -0.03 0.17 -0.08 -0.04 2.15 2.16 1pyaA1 GLN 74 HB3 -0.03 -0.02 0.13 -0.04 2.02 2.05 1pyaA1 GLN 74 HG2 0.02 -0.02 -0.03 -0.04 2.40 2.33 1pyaA1 GLN 74 HG3 0.09 -0.02 -0.32 -0.04 2.39 2.10 1pyaA1 ILE 75 H -0.08 0.15 -0.16 -0.55 8.25 7.61 1pyaA1 ILE 75 HA -0.07 0.16 0.66 -0.75 4.18 4.18 1pyaA1 ILE 75 HB -0.04 -0.02 -0.09 -0.04 1.89 1.69 1pyaA1 ILE 75 HG12 -0.07 0.27 -0.05 -0.04 1.49 1.61 1pyaA1 ILE 75 HG13 -0.02 -0.13 -0.45 -0.04 1.21 0.57 1pyaA1 ILE 75 HG23 -0.09 0.04 -0.26 -0.04 0.93 0.57 1pyaA1 ILE 75 HD13 -0.03 -0.01 -0.10 -0.04 0.88 0.69 1pyaA1 ASN 76 H -0.04 0.20 0.08 -0.55 8.53 8.23 1pyaA1 ASN 76 HD21 -0.03 0.01 -0.03 -0.04 7.03 6.93 1pyaA1 ASN 76 HD22 -0.03 0.00 0.02 -0.04 7.74 7.69 1pyaA1 ASN 76 HA -0.02 0.10 0.66 -0.75 4.76 4.74 1pyaA1 ASN 76 HB2 -0.03 -0.01 0.17 -0.04 2.88 2.98 1pyaA1 ASN 76 HB3 -0.02 0.02 -0.02 -0.04 2.79 2.73 1pyaA1 MET 77 H -0.01 0.18 0.03 -0.55 8.47 8.12 1pyaA1 MET 77 HA -0.01 0.11 0.73 -0.75 4.52 4.60 1pyaA1 MET 77 HB2 0.04 0.03 0.01 -0.04 2.15 2.19 1pyaA1 MET 77 HB3 0.01 -0.04 0.08 -0.04 2.03 2.04 1pyaA1 MET 77 HG2 0.01 0.11 -0.22 -0.04 2.63 2.49 1pyaA1 MET 77 HG3 0.02 0.01 0.01 -0.04 2.56 2.56 1pyaA1 MET 77 HE3 0.09 0.01 -0.03 -0.04 2.10 2.13 1pyaA1 THR 78 H -0.01 0.20 0.20 -0.55 8.28 8.12 1pyaA1 THR 78 HA -0.02 0.08 0.69 -0.75 4.39 4.38 1pyaA1 THR 78 HB -0.01 0.02 0.11 -0.04 4.32 4.39 1pyaA1 THR 78 HG23 -0.01 -0.00 -0.14 -0.04 1.22 1.02 1pyaA1 THR 79 H -0.02 0.14 0.09 -0.55 8.28 7.95 1pyaA1 THR 79 HA -0.01 0.18 0.85 -0.75 4.39 4.66 1pyaA1 THR 79 HB -0.02 -0.03 0.07 -0.04 4.32 4.31 1pyaA1 THR 79 HG23 -0.01 -0.00 -0.21 -0.04 1.22 0.96 1pyaA1 ALA 80 H -0.01 0.26 0.18 -0.55 8.40 8.28 1pyaA1 ALA 80 HA -0.01 0.16 0.87 -0.75 4.34 4.61 1pyaA1 ALA 80 HB3 -0.02 0.01 0.04 -0.04 1.41 1.40 1pyaA1 SER 81 H -0.01 0.24 0.00 -0.55 8.46 8.15 1pyaA1 SER 81 HA -0.01 0.28 0.76 -0.75 4.49 4.77 1pyaA1 SER 81 HB2 -0.00 0.02 0.03 -0.04 3.95 3.95 1pyaA1 SER 81 HB3 -0.00 0.04 -0.21 -0.04 3.93 3.71