============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 64 0.840 29.334 12.827 17.927 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jiaA1 ALA 0 HA 0.00 0.01 0.15 -0.75 4.34 3.74 2jiaA1 ALA 0 HB3 0.00 -0.01 0.09 -0.04 1.41 1.45 2jiaA1 ASN 1 H 0.00 0.08 0.04 -0.55 8.53 8.11 2jiaA1 ASN 1 HA 0.00 0.14 0.07 -0.75 4.76 4.21 2jiaA1 GLN 2 H 0.00 0.80 0.20 -0.55 8.47 8.92 2jiaA1 GLN 2 HE21 0.02 -0.04 0.03 -0.04 6.97 6.93 2jiaA1 GLN 2 HE22 0.01 0.06 -0.03 -0.04 7.69 7.69 2jiaA1 GLN 2 HA 0.00 -0.04 0.65 -0.75 4.36 4.23 2jiaA1 GLN 2 HB2 0.00 -0.04 0.08 -0.04 2.15 2.15 2jiaA1 GLN 2 HB3 0.00 0.11 0.18 -0.04 2.02 2.28 2jiaA1 GLN 2 HG2 0.01 -0.01 -0.03 -0.04 2.40 2.32 2jiaA1 GLN 2 HG3 0.00 0.08 -0.27 -0.04 2.39 2.16 2jiaA1 ALA 3 H 0.00 0.09 0.24 -0.55 8.40 8.19 2jiaA1 ALA 3 HA -0.00 0.19 0.75 -0.75 4.34 4.53 2jiaA1 ALA 3 HB3 0.00 -0.01 -0.04 -0.04 1.41 1.32 2jiaA1 SER 4 H -0.01 0.70 0.37 -0.55 8.46 8.98 2jiaA1 SER 4 HA -0.01 0.22 0.90 -0.75 4.49 4.84 2jiaA1 SER 4 HB2 -0.01 0.04 0.02 -0.04 3.95 3.95 2jiaA1 SER 4 HB3 -0.02 0.07 0.05 -0.04 3.93 3.99 2jiaA1 VAL 5 H -0.03 0.56 0.14 -0.55 8.24 8.37 2jiaA1 VAL 5 HA -0.02 0.22 0.72 -0.75 4.13 4.30 2jiaA1 VAL 5 HB -0.05 -0.07 0.09 -0.04 2.12 2.04 2jiaA1 VAL 5 HG13 -0.03 0.01 -0.14 -0.04 0.97 0.77 2jiaA1 VAL 5 HG23 -0.03 0.04 -0.21 -0.04 0.95 0.71 2jiaA1 VAL 6 H -0.02 0.71 0.33 -0.55 8.24 8.72 2jiaA1 VAL 6 HA -0.02 0.18 0.83 -0.75 4.13 4.36 2jiaA1 VAL 6 HB -0.01 -0.05 -0.16 -0.04 2.12 1.86 2jiaA1 VAL 6 HG13 -0.01 0.05 -0.37 -0.04 0.97 0.60 2jiaA1 VAL 6 HG23 -0.01 -0.01 -0.35 -0.04 0.95 0.54 2jiaA1 ALA 7 H -0.02 0.66 0.15 -0.55 8.40 8.64 2jiaA1 ALA 7 HA -0.01 0.19 0.61 -0.75 4.34 4.38 2jiaA1 ALA 7 HB3 -0.01 0.03 0.11 -0.04 1.41 1.49 2jiaA1 ASN 8 H -0.01 0.82 0.37 -0.55 8.53 9.17 2jiaA1 ASN 8 HD21 -0.00 -0.11 0.02 -0.04 7.03 6.89 2jiaA1 ASN 8 HD22 -0.00 0.38 0.03 -0.04 7.74 8.10 2jiaA1 ASN 8 HA -0.01 0.05 0.63 -0.75 4.76 4.68 2jiaA1 ASN 8 HB2 -0.01 -0.06 -0.18 -0.04 2.88 2.59 2jiaA1 ASN 8 HB3 -0.01 0.15 -0.15 -0.04 2.79 2.75 2jiaA1 GLN 9 H -0.01 0.31 -0.03 -0.55 8.47 8.19 2jiaA1 GLN 9 HE21 -0.00 -0.08 -0.02 -0.04 6.97 6.82 2jiaA1 GLN 9 HE22 -0.00 0.43 -0.01 -0.04 7.69 8.06 2jiaA1 GLN 9 HA -0.00 0.06 0.45 -0.75 4.36 4.11 2jiaA1 GLN 9 HB2 -0.00 -0.02 0.11 -0.04 2.15 2.19 2jiaA1 GLN 9 HB3 -0.00 0.10 -0.02 -0.04 2.02 2.06 2jiaA1 GLN 9 HG2 -0.00 0.01 -0.22 -0.04 2.40 2.15 2jiaA1 GLN 9 HG3 -0.01 0.03 -0.25 -0.04 2.39 2.13 2jiaA1 LEU 10 H -0.00 0.08 0.11 -0.55 8.37 8.01 2jiaA1 LEU 10 HA -0.01 0.23 0.64 -0.75 4.35 4.46 2jiaA1 LEU 10 HB2 -0.00 -0.10 0.12 -0.04 1.64 1.61 2jiaA1 LEU 10 HB3 -0.00 -0.02 0.12 -0.04 1.64 1.70 2jiaA1 LEU 10 HG -0.00 0.10 -0.50 -0.04 1.64 1.19 2jiaA1 LEU 10 HD13 -0.00 -0.01 -0.20 -0.04 0.93 0.67 2jiaA1 LEU 10 HD23 -0.00 -0.01 -0.13 -0.04 0.89 0.71 2jiaA1 ILE 11 H -0.01 0.71 0.28 -0.55 8.25 8.69 2jiaA1 ILE 11 HA -0.01 0.16 0.78 -0.75 4.18 4.36 2jiaA1 ILE 11 HB -0.01 -0.09 0.25 -0.04 1.89 2.00 2jiaA1 ILE 11 HG12 -0.01 -0.03 -0.03 -0.04 1.49 1.39 2jiaA1 ILE 11 HG13 -0.01 0.18 -0.05 -0.04 1.21 1.29 2jiaA1 ILE 11 HG23 -0.01 0.02 -0.06 -0.04 0.93 0.84 2jiaA1 ILE 11 HD13 -0.02 0.00 0.01 -0.04 0.88 0.84 2jiaA1 PRO 12 HA -0.00 -0.04 0.52 -0.51 4.44 4.41 2jiaA1 PRO 12 HB2 -0.00 0.19 -0.11 -0.04 2.28 2.31 2jiaA1 PRO 12 HB3 -0.00 -0.03 0.05 -0.04 2.02 2.00 2jiaA1 PRO 12 HG2 -0.00 0.04 0.01 -0.04 2.03 2.04 2jiaA1 PRO 12 HG3 -0.00 0.02 -0.01 -0.04 2.03 2.00 2jiaA1 PRO 12 HD2 -0.00 0.11 0.13 -0.04 3.68 3.87 2jiaA1 PRO 12 HD3 -0.00 0.30 0.20 -0.04 3.65 4.11 2jiaA1 ILE 13 H -0.00 0.02 0.08 -0.55 8.25 7.80 2jiaA1 ILE 13 HA -0.00 0.11 0.18 -0.75 4.18 3.72 2jiaA1 ILE 13 HB -0.00 -0.11 -0.00 -0.04 1.89 1.73 2jiaA1 ILE 13 HG12 0.00 0.04 -0.13 -0.04 1.49 1.37 2jiaA1 ILE 13 HG13 -0.00 0.02 -0.20 -0.04 1.21 0.98 2jiaA1 ILE 13 HG23 -0.00 0.00 -0.06 -0.04 0.93 0.83 2jiaA1 ILE 13 HD13 -0.00 -0.01 -0.05 -0.04 0.88 0.77 2jiaA1 ASN 14 H -0.00 0.41 0.18 -0.55 8.53 8.57 2jiaA1 ASN 14 HD21 0.00 0.01 -0.04 -0.04 7.03 6.97 2jiaA1 ASN 14 HD22 0.00 -0.00 -0.10 -0.04 7.74 7.59 2jiaA1 ASN 14 HA 0.00 0.02 0.36 -0.75 4.76 4.39 2jiaA1 ASN 14 HB2 0.00 0.06 -0.21 -0.04 2.88 2.69 2jiaA1 ASN 14 HB3 0.00 -0.02 0.12 -0.04 2.79 2.86 2jiaA1 THR 15 H -0.00 0.17 -0.12 -0.55 8.28 7.78 2jiaA1 THR 15 HA 0.00 0.07 0.77 -0.75 4.39 4.48 2jiaA1 THR 15 HB -0.00 0.15 -0.06 -0.04 4.32 4.36 2jiaA1 THR 15 HG23 -0.00 0.00 -0.09 -0.04 1.22 1.09 2jiaA1 ALA 16 H 0.00 0.09 0.06 -0.55 8.40 8.01 2jiaA1 ALA 16 HA 0.00 0.24 0.32 -0.75 4.34 4.15 2jiaA1 ALA 16 HB3 0.00 -0.01 0.08 -0.04 1.41 1.44 2jiaA1 LEU 17 H 0.00 0.77 0.28 -0.55 8.37 8.87 2jiaA1 LEU 17 HA -0.00 0.01 0.52 -0.75 4.35 4.12 2jiaA1 LEU 17 HB2 0.00 0.11 0.16 -0.04 1.64 1.87 2jiaA1 LEU 17 HB3 -0.00 -0.03 -0.07 -0.04 1.64 1.49 2jiaA1 LEU 17 HG -0.00 0.17 0.01 -0.04 1.64 1.78 2jiaA1 LEU 17 HD13 -0.01 0.01 -0.13 -0.04 0.93 0.75 2jiaA1 LEU 17 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.76 2jiaA1 THR 18 H -0.00 0.17 0.21 -0.55 8.28 8.11 2jiaA1 THR 18 HA 0.00 0.20 0.81 -0.75 4.39 4.64 2jiaA1 THR 18 HB 0.00 -0.07 0.13 -0.04 4.32 4.34 2jiaA1 THR 18 HG23 0.00 0.08 -0.10 -0.04 1.22 1.17 2jiaA1 LEU 19 H 0.00 0.18 0.13 -0.55 8.37 8.14 2jiaA1 LEU 19 HA -0.00 0.15 0.38 -0.75 4.35 4.13 2jiaA1 LEU 19 HB2 0.00 -0.04 0.14 -0.04 1.64 1.70 2jiaA1 LEU 19 HB3 0.00 0.07 0.04 -0.04 1.64 1.71 2jiaA1 LEU 19 HG 0.00 -0.03 0.06 -0.04 1.64 1.64 2jiaA1 LEU 19 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 2jiaA1 LEU 19 HD23 0.00 0.02 -0.06 -0.04 0.89 0.81 2jiaA1 VAL 20 H -0.00 0.04 -0.17 -0.55 8.24 7.56 2jiaA1 VAL 20 HA -0.00 0.12 0.34 -0.75 4.13 3.84 2jiaA1 VAL 20 HB -0.00 0.05 0.05 -0.04 2.12 2.18 2jiaA1 VAL 20 HG13 -0.00 -0.01 0.02 -0.04 0.97 0.95 2jiaA1 VAL 20 HG23 -0.00 -0.00 -0.11 -0.04 0.95 0.79 2jiaA1 MET 21 H -0.00 0.28 -0.49 -0.55 8.47 7.71 2jiaA1 MET 21 HA -0.01 0.08 0.45 -0.75 4.52 4.29 2jiaA1 MET 21 HB2 -0.01 0.13 0.09 -0.04 2.15 2.32 2jiaA1 MET 21 HB3 -0.01 -0.02 0.10 -0.04 2.03 2.06 2jiaA1 MET 21 HG2 -0.00 0.05 -0.06 -0.04 2.63 2.57 2jiaA1 MET 21 HG3 -0.00 -0.13 -0.02 -0.04 2.56 2.37 2jiaA1 MET 21 HE3 -0.00 0.02 -0.01 -0.04 2.10 2.07 2jiaA1 MET 22 H -0.01 0.47 -0.30 -0.55 8.47 8.08 2jiaA1 MET 22 HA -0.01 0.23 1.09 -0.75 4.52 5.08 2jiaA1 MET 22 HB2 -0.01 0.00 0.06 -0.04 2.15 2.17 2jiaA1 MET 22 HB3 -0.01 -0.00 -0.06 -0.04 2.03 1.91 2jiaA1 MET 22 HG2 -0.02 0.02 -0.23 -0.04 2.63 2.37 2jiaA1 MET 22 HG3 -0.01 -0.08 -0.34 -0.04 2.56 2.09 2jiaA1 MET 22 HE3 -0.00 0.01 -0.28 -0.04 2.10 1.78 2jiaA1 ARG 23 H -0.01 0.67 0.34 -0.55 8.46 8.90 2jiaA1 ARG 23 HA -0.00 0.17 0.87 -0.75 4.34 4.63 2jiaA1 ARG 23 HB2 -0.00 -0.02 0.13 -0.04 1.90 1.97 2jiaA1 ARG 23 HB3 -0.00 0.02 -0.04 -0.04 1.80 1.73 2jiaA1 ARG 23 HG2 -0.01 0.15 -0.17 -0.04 1.67 1.60 2jiaA1 ARG 23 HG3 -0.01 -0.06 -0.30 -0.04 1.67 1.27 2jiaA1 ARG 23 HD2 -0.00 -0.00 -0.05 -0.04 3.22 3.12 2jiaA1 ARG 23 HD3 -0.00 0.00 -0.05 -0.04 3.22 3.12 2jiaA1 SER 24 H -0.00 0.18 0.19 -0.55 8.46 8.29 2jiaA1 SER 24 HA -0.01 0.42 1.27 -0.75 4.49 5.42 2jiaA1 SER 24 HB2 -0.00 -0.04 -0.01 -0.04 3.95 3.86 2jiaA1 SER 24 HB3 -0.00 0.00 -0.02 -0.04 3.93 3.87 2jiaA1 GLU 25 H -0.01 0.61 0.28 -0.55 8.60 8.94 2jiaA1 GLU 25 HA -0.00 0.13 0.71 -0.75 4.29 4.37 2jiaA1 GLU 25 HB2 -0.01 -0.00 -0.18 -0.04 2.09 1.86 2jiaA1 GLU 25 HB3 -0.00 0.07 -0.25 -0.04 1.99 1.77 2jiaA1 GLU 25 HG2 -0.00 0.00 0.00 -0.04 2.34 2.30 2jiaA1 GLU 25 HG3 -0.00 0.02 -0.33 -0.04 2.34 1.98 2jiaA1 VAL 26 H -0.00 0.18 0.08 -0.55 8.24 7.95 2jiaA1 VAL 26 HA -0.00 0.20 0.76 -0.75 4.13 4.34 2jiaA1 VAL 26 HB -0.00 -0.04 0.14 -0.04 2.12 2.17 2jiaA1 VAL 26 HG13 -0.00 0.04 -0.16 -0.04 0.97 0.81 2jiaA1 VAL 26 HG23 -0.00 -0.01 -0.24 -0.04 0.95 0.66 2jiaA1 VAL 27 H -0.00 0.24 0.20 -0.55 8.24 8.13 2jiaA1 VAL 27 HA -0.00 0.18 0.81 -0.75 4.13 4.36 2jiaA1 VAL 27 HB -0.01 0.04 -0.03 -0.04 2.12 2.08 2jiaA1 VAL 27 HG13 -0.01 -0.02 -0.27 -0.04 0.97 0.63 2jiaA1 VAL 27 HG23 -0.01 0.03 -0.10 -0.04 0.95 0.83 2jiaA1 THR 28 H -0.00 0.24 0.10 -0.55 8.28 8.06 2jiaA1 THR 28 HA -0.00 0.06 0.55 -0.75 4.39 4.24 2jiaA1 THR 28 HB -0.00 -0.01 -0.03 -0.04 4.32 4.24 2jiaA1 THR 28 HG23 -0.00 0.00 -0.13 -0.04 1.22 1.05 2jiaA1 PRO 29 HA -0.00 0.05 0.37 -0.51 4.44 4.34 2jiaA1 PRO 29 HB2 -0.00 0.11 0.04 -0.04 2.28 2.39 2jiaA1 PRO 29 HB3 -0.00 0.01 0.10 -0.04 2.02 2.09 2jiaA1 PRO 29 HG2 -0.00 0.04 -0.06 -0.04 2.03 1.97 2jiaA1 PRO 29 HG3 -0.00 0.02 0.05 -0.04 2.03 2.05 2jiaA1 PRO 29 HD2 -0.00 0.11 0.25 -0.04 3.68 4.00 2jiaA1 PRO 29 HD3 -0.00 0.07 0.24 -0.04 3.65 3.92 2jiaA1 VAL 30 H -0.00 0.07 0.14 -0.55 8.24 7.90 2jiaA1 VAL 30 HA -0.00 0.10 0.54 -0.75 4.13 4.02 2jiaA1 VAL 30 HB 0.00 -0.07 0.15 -0.04 2.12 2.17 2jiaA1 VAL 30 HG13 0.00 0.04 -0.10 -0.04 0.97 0.87 2jiaA1 VAL 30 HG23 0.00 0.02 0.10 -0.04 0.95 1.03 2jiaA1 GLY 31 H -0.01 0.08 0.04 -0.55 8.43 8.00 2jiaA1 GLY 31 HA2 -0.02 0.11 0.77 -0.51 4.01 4.36 2jiaA1 GLY 31 HA3 -0.03 0.12 0.29 -0.51 4.01 3.88 2jiaA1 ILE 32 H -0.07 0.68 0.29 -0.55 8.25 8.60 2jiaA1 ILE 32 HA -0.02 0.05 0.41 -0.75 4.18 3.86 2jiaA1 ILE 32 HB -0.13 -0.01 0.07 -0.04 1.89 1.78 2jiaA1 ILE 32 HG12 -0.45 -0.02 -0.10 -0.04 1.49 0.87 2jiaA1 ILE 32 HG13 -0.20 -0.02 -0.23 -0.04 1.21 0.71 2jiaA1 ILE 32 HG23 -0.11 0.03 -0.17 -0.04 0.93 0.64 2jiaA1 ILE 32 HD13 -0.51 0.01 -0.29 -0.04 0.88 0.04 2jiaA1 PRO 33 HA 0.01 0.28 0.60 -0.51 4.44 4.81 2jiaA1 PRO 33 HB2 0.03 -0.15 0.05 -0.04 2.28 2.16 2jiaA1 PRO 33 HB3 0.02 0.09 0.17 -0.04 2.02 2.26 2jiaA1 PRO 33 HG2 0.07 -0.02 0.11 -0.04 2.03 2.15 2jiaA1 PRO 33 HG3 0.05 0.06 0.10 -0.04 2.03 2.20 2jiaA1 PRO 33 HD2 0.09 0.04 0.24 -0.04 3.68 4.01 2jiaA1 PRO 33 HD3 0.04 0.25 0.21 -0.04 3.65 4.11 2jiaA1 ALA 34 H 0.00 0.61 0.20 -0.55 8.40 8.67 2jiaA1 ALA 34 HA -0.00 0.10 0.20 -0.75 4.34 3.88 2jiaA1 ALA 34 HB3 0.00 0.01 -0.10 -0.04 1.41 1.28 2jiaA1 GLU 35 H 0.01 0.07 -0.33 -0.55 8.60 7.81 2jiaA1 GLU 35 HA 0.01 0.06 0.27 -0.75 4.29 3.88 2jiaA1 GLU 35 HB2 0.03 0.03 -0.13 -0.04 2.09 1.97 2jiaA1 GLU 35 HB3 0.02 0.02 0.00 -0.04 1.99 1.99 2jiaA1 GLU 35 HG2 0.01 0.02 0.01 -0.04 2.34 2.34 2jiaA1 GLU 35 HG3 0.01 -0.03 0.03 -0.04 2.34 2.31 2jiaA1 ASP 36 H 0.03 0.50 -0.49 -0.55 8.40 7.90 2jiaA1 ASP 36 HA 0.05 0.13 0.71 -0.75 4.63 4.76 2jiaA1 ASP 36 HB2 0.07 0.18 0.01 -0.04 2.71 2.94 2jiaA1 ASP 36 HB3 0.13 -0.05 0.08 -0.04 2.70 2.83 2jiaA1 ILE 37 H 0.01 0.46 -0.38 -0.55 8.25 7.79 2jiaA1 ILE 37 HA 0.00 -0.01 0.31 -0.75 4.18 3.73 2jiaA1 ILE 37 HB 0.01 0.08 0.07 -0.04 1.89 2.00 2jiaA1 ILE 37 HG12 -0.01 -0.06 -0.06 -0.04 1.49 1.32 2jiaA1 ILE 37 HG13 -0.00 0.02 0.01 -0.04 1.21 1.19 2jiaA1 ILE 37 HG23 0.00 -0.01 -0.15 -0.04 0.93 0.73 2jiaA1 ILE 37 HD13 -0.00 0.03 -0.17 -0.04 0.88 0.70 2jiaA1 PRO 38 HA 0.01 0.02 0.41 -0.51 4.44 4.38 2jiaA1 PRO 38 HB2 0.01 0.04 -0.04 -0.04 2.28 2.26 2jiaA1 PRO 38 HB3 0.01 -0.00 0.05 -0.04 2.02 2.04 2jiaA1 PRO 38 HG2 0.01 0.07 0.05 -0.04 2.03 2.12 2jiaA1 PRO 38 HG3 0.01 -0.01 0.04 -0.04 2.03 2.03 2jiaA1 PRO 38 HD2 0.02 0.25 -0.18 -0.04 3.68 3.73 2jiaA1 PRO 38 HD3 0.01 0.08 0.03 -0.04 3.65 3.73 2jiaA1 ARG 39 H 0.03 0.18 -0.27 -0.55 8.46 7.85 2jiaA1 ARG 39 HA 0.03 0.02 0.38 -0.75 4.34 4.02 2jiaA1 ARG 39 HB2 0.09 0.10 0.07 -0.04 1.90 2.13 2jiaA1 ARG 39 HB3 0.07 -0.00 -0.00 -0.04 1.80 1.82 2jiaA1 ARG 39 HG2 0.03 -0.02 0.04 -0.04 1.67 1.68 2jiaA1 ARG 39 HG3 0.04 -0.03 0.07 -0.04 1.67 1.70 2jiaA1 ARG 39 HD2 0.04 -0.04 0.02 -0.04 3.22 3.20 2jiaA1 ARG 39 HD3 0.11 -0.01 0.04 -0.04 3.22 3.32 2jiaA1 LEU 40 H 0.04 0.38 -0.24 -0.55 8.37 8.01 2jiaA1 LEU 40 HA 0.05 0.03 0.20 -0.75 4.35 3.88 2jiaA1 LEU 40 HB2 0.01 0.15 0.02 -0.04 1.64 1.78 2jiaA1 LEU 40 HB3 -0.00 -0.09 -0.05 -0.04 1.64 1.46 2jiaA1 LEU 40 HG 0.04 0.16 -0.09 -0.04 1.64 1.72 2jiaA1 LEU 40 HD13 -0.07 -0.03 -0.18 -0.04 0.93 0.61 2jiaA1 LEU 40 HD23 -0.06 -0.02 -0.12 -0.04 0.89 0.64 2jiaA1 VAL 41 H 0.02 0.27 -0.49 -0.55 8.24 7.48 2jiaA1 VAL 41 HA 0.01 -0.05 0.27 -0.75 4.13 3.61 2jiaA1 VAL 41 HB 0.01 0.18 0.09 -0.04 2.12 2.36 2jiaA1 VAL 41 HG13 0.01 -0.03 -0.06 -0.04 0.97 0.84 2jiaA1 VAL 41 HG23 0.01 -0.01 -0.02 -0.04 0.95 0.88 2jiaA1 SER 42 H 0.01 0.59 0.32 -0.55 8.46 8.83 2jiaA1 SER 42 HA 0.01 -0.05 0.36 -0.75 4.49 4.05 2jiaA1 SER 42 HB2 0.01 -0.08 0.20 -0.04 3.95 4.04 2jiaA1 SER 42 HB3 0.01 -0.07 0.02 -0.04 3.93 3.85 2jiaA1 MET 43 H 0.02 0.56 -0.30 -0.55 8.47 8.20 2jiaA1 MET 43 HA 0.02 0.09 0.69 -0.75 4.52 4.57 2jiaA1 MET 43 HB2 0.03 0.07 0.08 -0.04 2.15 2.29 2jiaA1 MET 43 HB3 0.04 0.01 0.09 -0.04 2.03 2.13 2jiaA1 MET 43 HG2 0.04 -0.04 -0.02 -0.04 2.63 2.57 2jiaA1 MET 43 HG3 0.04 0.20 -0.12 -0.04 2.56 2.64 2jiaA1 MET 43 HE3 0.07 0.03 -0.19 -0.04 2.10 1.97 2jiaA1 GLN 44 H 0.02 0.22 0.20 -0.55 8.47 8.37 2jiaA1 GLN 44 HE21 0.00 -0.02 -0.08 -0.04 6.97 6.84 2jiaA1 GLN 44 HE22 0.01 0.03 -0.12 -0.04 7.69 7.56 2jiaA1 GLN 44 HA 0.00 0.35 0.98 -0.75 4.36 4.93 2jiaA1 GLN 44 HB2 0.01 -0.04 0.03 -0.04 2.15 2.10 2jiaA1 GLN 44 HB3 0.00 -0.00 0.02 -0.04 2.02 2.00 2jiaA1 GLN 44 HG2 0.00 0.01 -0.65 -0.04 2.40 1.72 2jiaA1 GLN 44 HG3 0.01 0.05 -0.34 -0.04 2.39 2.06 2jiaA1 VAL 45 H -0.00 0.23 0.21 -0.55 8.24 8.13 2jiaA1 VAL 45 HA -0.01 0.29 1.12 -0.75 4.13 4.78 2jiaA1 VAL 45 HB -0.01 -0.01 0.12 -0.04 2.12 2.17 2jiaA1 VAL 45 HG13 -0.02 -0.00 -0.11 -0.04 0.97 0.79 2jiaA1 VAL 45 HG23 -0.01 -0.03 -0.05 -0.04 0.95 0.82 2jiaA1 ASN 46 H -0.00 0.63 0.33 -0.55 8.53 8.94 2jiaA1 ASN 46 HD21 0.01 0.41 0.11 -0.04 7.03 7.51 2jiaA1 ASN 46 HD22 0.01 -0.10 -0.06 -0.04 7.74 7.55 2jiaA1 ASN 46 HA 0.00 0.12 0.70 -0.75 4.76 4.83 2jiaA1 ASN 46 HB2 0.00 -0.03 0.17 -0.04 2.88 2.98 2jiaA1 ASN 46 HB3 0.01 -0.03 0.01 -0.04 2.79 2.73 2jiaA1 ARG 47 H -0.01 0.29 -0.17 -0.55 8.46 8.02 2jiaA1 ARG 47 HA -0.00 0.07 0.60 -0.75 4.34 4.25 2jiaA1 ARG 47 HB2 -0.00 0.02 0.12 -0.04 1.90 1.99 2jiaA1 ARG 47 HB3 -0.00 0.05 -0.14 -0.04 1.80 1.67 2jiaA1 ARG 47 HG2 -0.01 -0.12 -0.02 -0.04 1.67 1.48 2jiaA1 ARG 47 HG3 -0.01 0.24 -0.29 -0.04 1.67 1.57 2jiaA1 ARG 47 HD2 -0.01 -0.01 -0.05 -0.04 3.22 3.11 2jiaA1 ARG 47 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.15 2jiaA1 ALA 48 H -0.00 0.08 0.11 -0.55 8.40 8.04 2jiaA1 ALA 48 HA -0.01 0.21 0.64 -0.75 4.34 4.43 2jiaA1 ALA 48 HB3 -0.00 -0.02 0.08 -0.04 1.41 1.42 2jiaA1 VAL 49 H -0.01 0.73 0.27 -0.55 8.24 8.69 2jiaA1 VAL 49 HA -0.01 0.18 0.84 -0.75 4.13 4.39 2jiaA1 VAL 49 HB -0.01 -0.06 0.22 -0.04 2.12 2.22 2jiaA1 VAL 49 HG13 -0.02 0.03 -0.10 -0.04 0.97 0.83 2jiaA1 VAL 49 HG23 -0.02 0.03 -0.11 -0.04 0.95 0.82 2jiaA1 PRO 50 HA -0.01 -0.05 0.46 -0.51 4.44 4.33 2jiaA1 PRO 50 HB2 -0.01 0.11 -0.11 -0.04 2.28 2.24 2jiaA1 PRO 50 HB3 -0.01 -0.00 0.05 -0.04 2.02 2.02 2jiaA1 PRO 50 HG2 -0.01 0.05 0.03 -0.04 2.03 2.06 2jiaA1 PRO 50 HG3 -0.01 0.01 -0.01 -0.04 2.03 1.98 2jiaA1 PRO 50 HD2 -0.01 0.09 0.15 -0.04 3.68 3.87 2jiaA1 PRO 50 HD3 -0.01 0.33 0.11 -0.04 3.65 4.04 2jiaA1 LEU 51 H -0.01 0.02 0.06 -0.55 8.37 7.90 2jiaA1 LEU 51 HA -0.01 0.11 0.03 -0.75 4.35 3.73 2jiaA1 LEU 51 HB2 -0.00 -0.10 -0.02 -0.04 1.64 1.47 2jiaA1 LEU 51 HB3 -0.00 -0.02 0.03 -0.04 1.64 1.60 2jiaA1 LEU 51 HG -0.00 0.07 -0.30 -0.04 1.64 1.36 2jiaA1 LEU 51 HD13 -0.00 -0.00 -0.28 -0.04 0.93 0.60 2jiaA1 LEU 51 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.78 2jiaA1 GLY 52 H -0.01 0.62 0.17 -0.55 8.43 8.66 2jiaA1 GLY 52 HA2 -0.01 0.02 0.28 -0.51 4.01 3.80 2jiaA1 GLY 52 HA3 -0.01 0.04 0.33 -0.51 4.01 3.86 2jiaA1 THR 53 H -0.01 0.36 -0.27 -0.55 8.28 7.81 2jiaA1 THR 53 HA -0.01 0.06 0.57 -0.75 4.39 4.26 2jiaA1 THR 53 HB -0.01 -0.03 -0.02 -0.04 4.32 4.22 2jiaA1 THR 53 HG23 -0.01 0.03 -0.08 -0.04 1.22 1.11 2jiaA1 THR 54 H -0.01 0.13 0.12 -0.55 8.28 7.97 2jiaA1 THR 54 HA -0.02 0.16 0.67 -0.75 4.39 4.44 2jiaA1 THR 54 HB -0.02 -0.05 0.02 -0.04 4.32 4.23 2jiaA1 THR 54 HG23 -0.02 0.05 -0.16 -0.04 1.22 1.04 2jiaA1 LEU 55 H -0.04 0.62 0.23 -0.55 8.37 8.63 2jiaA1 LEU 55 HA -0.05 0.01 0.53 -0.75 4.35 4.09 2jiaA1 LEU 55 HB2 -0.05 0.06 -0.01 -0.04 1.64 1.60 2jiaA1 LEU 55 HB3 -0.09 -0.07 0.03 -0.04 1.64 1.47 2jiaA1 LEU 55 HG -0.09 0.01 -0.10 -0.04 1.64 1.41 2jiaA1 LEU 55 HD13 -0.04 0.01 -0.08 -0.04 0.93 0.77 2jiaA1 LEU 55 HD23 -0.06 0.00 -0.14 -0.04 0.89 0.65 2jiaA1 MET 56 H -0.06 0.18 0.19 -0.55 8.47 8.24 2jiaA1 MET 56 HA -0.06 0.14 0.84 -0.75 4.52 4.68 2jiaA1 MET 56 HB2 -0.03 -0.03 0.08 -0.04 2.15 2.14 2jiaA1 MET 56 HB3 -0.02 -0.04 0.06 -0.04 2.03 2.00 2jiaA1 MET 56 HG2 -0.03 0.16 -0.20 -0.04 2.63 2.53 2jiaA1 MET 56 HG3 -0.02 0.00 -0.03 -0.04 2.56 2.48 2jiaA1 MET 56 HE3 -0.01 0.02 -0.34 -0.04 2.10 1.73 2jiaA1 PRO 57 HA -0.26 0.10 0.34 -0.51 4.44 4.11 2jiaA1 PRO 57 HB2 0.09 0.02 0.04 -0.04 2.28 2.39 2jiaA1 PRO 57 HB3 0.30 0.05 0.02 -0.04 2.02 2.35 2jiaA1 PRO 57 HG2 0.07 0.08 0.03 -0.04 2.03 2.17 2jiaA1 PRO 57 HG3 0.05 0.05 0.01 -0.04 2.03 2.09 2jiaA1 PRO 57 HD2 -0.00 0.12 0.18 -0.04 3.68 3.93 2jiaA1 PRO 57 HD3 -0.04 0.13 0.19 -0.04 3.65 3.90 2jiaA1 ASP 58 H 0.00 0.10 -0.26 -0.55 8.40 7.69 2jiaA1 ASP 58 HA 0.03 0.16 0.38 -0.75 4.63 4.45 2jiaA1 ASP 58 HB2 0.01 0.03 0.08 -0.04 2.71 2.79 2jiaA1 ASP 58 HB3 0.02 -0.01 0.05 -0.04 2.70 2.72 2jiaA1 MET 59 H -0.03 0.42 -0.48 -0.55 8.47 7.84 2jiaA1 MET 59 HA -0.01 0.10 0.61 -0.75 4.52 4.46 2jiaA1 MET 59 HB2 -0.05 0.14 0.07 -0.04 2.15 2.27 2jiaA1 MET 59 HB3 -0.03 -0.05 0.08 -0.04 2.03 1.99 2jiaA1 MET 59 HG2 -0.02 0.02 -0.03 -0.04 2.63 2.57 2jiaA1 MET 59 HG3 -0.03 -0.09 -0.02 -0.04 2.56 2.38 2jiaA1 MET 59 HE3 -0.02 0.02 0.02 -0.04 2.10 2.09 2jiaA1 VAL 60 H -0.02 0.37 -0.16 -0.55 8.24 7.88 2jiaA1 VAL 60 HA -0.01 0.19 0.84 -0.75 4.13 4.40 2jiaA1 VAL 60 HB -0.05 -0.00 0.07 -0.04 2.12 2.10 2jiaA1 VAL 60 HG13 0.03 0.04 -0.21 -0.04 0.97 0.80 2jiaA1 VAL 60 HG23 -0.13 -0.00 -0.16 -0.04 0.95 0.61 2jiaA1 ILE 61 H 0.02 0.67 0.34 -0.55 8.25 8.73 2jiaA1 ILE 61 HA 0.03 0.00 0.44 -0.75 4.18 3.91 2jiaA1 ILE 61 HB 0.02 0.01 0.16 -0.04 1.89 2.04 2jiaA1 ILE 61 HG12 0.01 0.00 -0.04 -0.04 1.49 1.42 2jiaA1 ILE 61 HG13 0.01 0.00 -0.10 -0.04 1.21 1.08 2jiaA1 ILE 61 HG23 0.02 -0.01 -0.08 -0.04 0.93 0.82 2jiaA1 ILE 61 HD13 0.01 -0.01 -0.14 -0.04 0.88 0.69 2jiaA1 GLY 62 H 0.05 0.18 0.25 -0.55 8.43 8.36 2jiaA1 GLY 62 HA2 0.03 -0.02 0.29 -0.51 4.01 3.80 2jiaA1 GLY 62 HA3 0.03 0.11 0.44 -0.51 4.01 4.09 2jiaA1 TYR 63 H 0.15 0.32 -0.20 -0.55 8.29 8.01 2jiaA1 TYR 63 HA 0.00 0.11 0.52 -0.75 4.56 4.43 2jiaA1 TYR 63 HB2 0.00 -0.01 -0.07 -0.04 3.06 2.93 2jiaA1 TYR 63 HB3 0.00 0.16 0.13 -0.04 2.98 3.23 2jiaA1 TYR 63 HD2 0.00 0.03 -0.14 -0.04 7.15 7.00 2jiaA1 TYR 63 HE2 0.00 -0.03 -0.10 -0.04 6.85 6.68 2jiaA1 ALA 64 H -0.49 0.43 0.24 -0.55 8.40 8.03 2jiaA1 ALA 64 HA -0.23 0.07 0.52 -0.75 4.34 3.94 2jiaA1 ALA 64 HB3 -0.13 0.01 0.02 -0.04 1.41 1.27 2jiaA1 ALA 65 H -0.23 0.11 0.01 -0.55 8.40 7.74 2jiaA1 ALA 65 HA -0.34 0.23 0.63 -0.75 4.34 4.10 2jiaA1 ALA 65 HB3 0.00 0.02 0.06 -0.04 1.41 1.44