============================================================================= 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. PHE 3 1.000 -15.620 18.738 -6.041 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aciA1 MET 1 HA 0.00 -0.02 0.15 -0.75 4.52 3.91 1aciA1 MET 1 HB2 0.01 -0.03 0.04 -0.04 2.15 2.12 1aciA1 MET 1 HB3 0.02 -0.01 -0.11 -0.04 2.03 1.89 1aciA1 MET 1 HG2 -0.00 0.01 0.03 -0.04 2.63 2.62 1aciA1 MET 1 HG3 -0.00 0.00 0.01 -0.04 2.56 2.53 1aciA1 MET 1 HE3 0.00 0.00 -0.01 -0.04 2.10 2.06 1aciA1 THR 2 H 0.04 0.17 0.03 -0.55 8.28 7.96 1aciA1 THR 2 HA 0.07 0.00 0.40 -0.75 4.39 4.11 1aciA1 THR 2 HB 0.07 0.00 0.10 -0.04 4.32 4.45 1aciA1 THR 2 HG23 0.03 -0.00 0.03 -0.04 1.22 1.24 1aciA1 PHE 3 H 0.16 0.27 0.21 -0.55 8.34 8.43 1aciA1 PHE 3 HA 0.00 0.13 0.75 -0.75 4.62 4.75 1aciA1 PHE 3 HB2 0.00 0.06 -0.27 -0.04 3.15 2.90 1aciA1 PHE 3 HB3 0.00 -0.04 0.21 -0.04 3.06 3.19 1aciA1 PHE 3 HD2 0.00 0.10 0.07 -0.04 7.28 7.41 1aciA1 PHE 3 HE2 0.00 -0.03 -0.01 -0.04 7.38 7.30 1aciA1 PHE 3 HZ 0.00 -0.03 -0.02 -0.04 7.32 7.23 1aciA1 ILE 4 H -0.01 0.27 -0.03 -0.55 8.25 7.92 1aciA1 ILE 4 HA -0.11 0.02 0.56 -0.75 4.18 3.90 1aciA1 ILE 4 HB 0.01 0.06 -0.19 -0.04 1.89 1.73 1aciA1 ILE 4 HG12 -0.01 -0.01 -0.02 -0.04 1.49 1.41 1aciA1 ILE 4 HG13 -0.03 0.02 0.06 -0.04 1.21 1.22 1aciA1 ILE 4 HG23 0.01 0.02 -0.09 -0.04 0.93 0.82 1aciA1 ILE 4 HD13 -0.02 -0.02 0.11 -0.04 0.88 0.90 1aciA1 THR 5 H -0.07 0.05 0.12 -0.55 8.28 7.83 1aciA1 THR 5 HA -0.05 -0.03 0.33 -0.75 4.39 3.88 1aciA1 THR 5 HB -0.05 -0.05 0.15 -0.04 4.32 4.34 1aciA1 THR 5 HG23 -0.03 0.06 0.01 -0.04 1.22 1.21 1aciA1 LYS 6 H -0.02 -0.03 0.16 -0.55 8.42 7.97 1aciA1 LYS 6 HA -0.01 0.05 0.37 -0.75 4.32 3.97 1aciA1 LYS 6 HB2 -0.01 -0.05 0.16 -0.04 1.87 1.93 1aciA1 LYS 6 HB3 -0.01 0.03 -0.01 -0.04 1.79 1.77 1aciA1 LYS 6 HG2 -0.00 -0.00 0.06 -0.04 1.46 1.47 1aciA1 LYS 6 HG3 -0.00 -0.01 0.11 -0.04 1.46 1.52 1aciA1 LYS 6 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.67 1aciA1 LYS 6 HD3 -0.01 -0.01 0.04 -0.04 1.68 1.66 1aciA1 LYS 6 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.94 1aciA1 LYS 6 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 1aciA1 THR 7 H -0.00 -0.00 0.08 -0.55 8.28 7.81 1aciA1 THR 7 HA -0.00 -0.03 0.41 -0.75 4.39 4.02 1aciA1 THR 7 HB -0.01 0.10 0.19 -0.04 4.32 4.57 1aciA1 THR 7 HG23 -0.00 -0.00 0.00 -0.04 1.22 1.18 1aciA1 PRO 8 HA 0.00 0.13 0.42 -0.51 4.44 4.48 1aciA1 PRO 8 HB2 0.01 0.06 0.01 -0.04 2.28 2.32 1aciA1 PRO 8 HB3 0.01 -0.00 0.06 -0.04 2.02 2.04 1aciA1 PRO 8 HG2 0.00 0.03 -0.01 -0.04 2.03 2.01 1aciA1 PRO 8 HG3 0.00 0.01 0.04 -0.04 2.03 2.04 1aciA1 PRO 8 HD2 0.00 0.11 0.17 -0.04 3.68 3.91 1aciA1 PRO 8 HD3 0.00 0.05 0.18 -0.04 3.65 3.84 1aciA1 PRO 9 HA 0.00 0.18 0.44 -0.51 4.44 4.55 1aciA1 PRO 9 HB2 0.01 -0.16 -0.00 -0.04 2.28 2.08 1aciA1 PRO 9 HB3 0.01 0.13 0.09 -0.04 2.02 2.20 1aciA1 PRO 9 HG2 0.01 -0.11 0.02 -0.04 2.03 1.91 1aciA1 PRO 9 HG3 0.01 0.13 0.05 -0.04 2.03 2.18 1aciA1 PRO 9 HD2 0.01 0.07 0.16 -0.04 3.68 3.87 1aciA1 PRO 9 HD3 0.01 0.24 0.17 -0.04 3.65 4.03 1aciA1 ALA 10 H 0.00 0.17 0.12 -0.55 8.40 8.15 1aciA1 ALA 10 HA 0.00 0.15 0.45 -0.75 4.34 4.19 1aciA1 ALA 10 HB3 0.00 0.03 0.07 -0.04 1.41 1.47 1aciA1 ALA 11 H 0.00 0.13 0.02 -0.55 8.40 8.01 1aciA1 ALA 11 HA 0.00 0.08 0.28 -0.75 4.34 3.95 1aciA1 ALA 11 HB3 0.00 0.03 0.03 -0.04 1.41 1.44 1aciA1 VAL 12 H 0.01 0.03 -0.43 -0.55 8.24 7.30 1aciA1 VAL 12 HA 0.01 0.06 0.34 -0.75 4.13 3.78 1aciA1 VAL 12 HB 0.01 0.07 -0.01 -0.04 2.12 2.14 1aciA1 VAL 12 HG13 0.01 -0.00 -0.06 -0.04 0.97 0.88 1aciA1 VAL 12 HG23 0.01 0.00 -0.01 -0.04 0.95 0.91 1aciA1 LEU 13 H 0.00 0.33 -0.34 -0.55 8.37 7.81 1aciA1 LEU 13 HA 0.00 -0.01 0.37 -0.75 4.35 3.96 1aciA1 LEU 13 HB2 0.00 0.14 0.30 -0.04 1.64 2.05 1aciA1 LEU 13 HB3 0.00 -0.09 -0.01 -0.04 1.64 1.50 1aciA1 LEU 13 HG 0.00 -0.03 -0.01 -0.04 1.64 1.56 1aciA1 LEU 13 HD13 0.00 0.05 -0.19 -0.04 0.93 0.74 1aciA1 LEU 13 HD23 0.00 -0.02 -0.04 -0.04 0.89 0.79 1aciA1 LEU 14 H 0.00 0.48 -0.04 -0.55 8.37 8.27 1aciA1 LEU 14 HA 0.00 -0.05 0.28 -0.75 4.35 3.83 1aciA1 LEU 14 HB2 0.00 0.09 0.00 -0.04 1.64 1.69 1aciA1 LEU 14 HB3 0.00 0.03 -0.13 -0.04 1.64 1.50 1aciA1 LEU 14 HG 0.00 -0.04 -0.02 -0.04 1.64 1.54 1aciA1 LEU 14 HD13 0.00 0.00 -0.07 -0.04 0.93 0.83 1aciA1 LEU 14 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 1aciA1 LYS 15 H 0.00 0.31 -0.98 -0.55 8.42 7.20 1aciA1 LYS 15 HA 0.00 -0.01 0.46 -0.75 4.32 4.02 1aciA1 LYS 15 HB2 0.00 0.10 0.18 -0.04 1.87 2.11 1aciA1 LYS 15 HB3 0.00 0.01 0.09 -0.04 1.79 1.86 1aciA1 LYS 15 HG2 0.00 -0.06 0.06 -0.04 1.46 1.43 1aciA1 LYS 15 HG3 0.00 -0.00 -0.01 -0.04 1.46 1.41 1aciA1 LYS 15 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 1aciA1 LYS 15 HD3 0.00 -0.03 -0.05 -0.04 1.68 1.56 1aciA1 LYS 15 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.92 1aciA1 LYS 15 HE3 0.00 0.00 -0.03 -0.04 2.99 2.93 1aciA1 LYS 16 H 0.00 0.62 0.16 -0.55 8.42 8.65 1aciA1 LYS 16 HA 0.00 -0.08 0.45 -0.75 4.32 3.94 1aciA1 LYS 16 HB2 0.00 0.11 0.13 -0.04 1.87 2.08 1aciA1 LYS 16 HB3 0.00 -0.05 0.09 -0.04 1.79 1.79 1aciA1 LYS 16 HG2 0.00 -0.06 0.03 -0.04 1.46 1.39 1aciA1 LYS 16 HG3 0.00 0.13 0.05 -0.04 1.46 1.61 1aciA1 LYS 16 HD2 0.00 0.00 -0.00 -0.04 1.69 1.65 1aciA1 LYS 16 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 1aciA1 LYS 16 HE2 0.01 -0.00 -0.06 -0.04 2.99 2.89 1aciA1 LYS 16 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.92 1aciA1 ALA 17 H 0.00 0.35 -0.79 -0.55 8.40 7.42 1aciA1 ALA 17 HA 0.00 0.03 0.40 -0.75 4.34 4.02 1aciA1 ALA 17 HB3 0.00 0.04 0.03 -0.04 1.41 1.45 1aciA1 ALA 18 H 0.00 0.40 -0.12 -0.55 8.40 8.14 1aciA1 ALA 18 HA 0.00 -0.03 0.33 -0.75 4.34 3.89 1aciA1 ALA 18 HB3 0.00 0.05 0.08 -0.04 1.41 1.50 1aciA1 GLY 19 H 0.00 0.14 -0.91 -0.55 8.43 7.11 1aciA1 GLY 19 HA2 0.00 0.06 0.16 -0.51 4.01 3.72 1aciA1 GLY 19 HA3 0.00 0.15 0.72 -0.51 4.01 4.37 1aciA1 ILE 20 H 0.00 0.10 -0.05 -0.55 8.25 7.75 1aciA1 ILE 20 HA 0.00 0.06 0.28 -0.75 4.18 3.77 1aciA1 ILE 20 HB 0.00 -0.05 0.03 -0.04 1.89 1.83 1aciA1 ILE 20 HG12 0.00 -0.00 -0.00 -0.04 1.49 1.45 1aciA1 ILE 20 HG13 0.00 0.07 0.08 -0.04 1.21 1.32 1aciA1 ILE 20 HG23 0.00 0.00 -0.03 -0.04 0.93 0.86 1aciA1 ILE 20 HD13 0.00 -0.02 -0.15 -0.04 0.88 0.67 1aciA1 GLU 21 H 0.00 0.03 -0.44 -0.55 8.60 7.65 1aciA1 GLU 21 HA 0.00 0.17 0.73 -0.75 4.29 4.45 1aciA1 GLU 21 HB2 0.00 -0.06 0.05 -0.04 2.09 2.05 1aciA1 GLU 21 HB3 0.00 -0.01 0.20 -0.04 1.99 2.15 1aciA1 GLU 21 HG2 0.00 -0.01 -0.00 -0.04 2.34 2.28 1aciA1 GLU 21 HG3 0.00 0.05 0.01 -0.04 2.34 2.37 1aciA1 SER 22 H 0.00 0.48 -0.13 -0.55 8.46 8.27 1aciA1 SER 22 HA 0.00 0.06 0.68 -0.75 4.49 4.48 1aciA1 SER 22 HB2 0.00 0.35 -0.07 -0.04 3.95 4.19 1aciA1 SER 22 HB3 0.00 -0.16 -0.01 -0.04 3.93 3.72 1aciA1 GLY 23 H 0.00 0.08 0.11 -0.55 8.43 8.07 1aciA1 GLY 23 HA2 0.00 0.12 0.49 -0.51 4.01 4.11 1aciA1 GLY 23 HA3 0.00 -0.02 0.32 -0.51 4.01 3.81 1aciA1 SER 24 H 0.00 0.01 0.04 -0.55 8.46 7.96 1aciA1 SER 24 HA 0.00 -0.04 0.35 -0.75 4.49 4.05 1aciA1 SER 24 HB2 0.00 0.21 -0.24 -0.04 3.95 3.88 1aciA1 SER 24 HB3 0.00 0.04 0.03 -0.04 3.93 3.95 1aciA1 GLY 25 H 0.00 0.27 0.27 -0.55 8.43 8.43 1aciA1 GLY 25 HA2 0.00 0.01 0.35 -0.51 4.01 3.86 1aciA1 GLY 25 HA3 0.00 0.05 0.90 -0.51 4.01 4.46 1aciA1 GLU 26 H 0.00 0.08 -0.00 -0.55 8.60 8.13 1aciA1 GLU 26 HA 0.00 0.04 0.35 -0.75 4.29 3.92 1aciA1 GLU 26 HB2 0.00 0.04 0.08 -0.04 2.09 2.16 1aciA1 GLU 26 HB3 0.00 -0.04 0.10 -0.04 1.99 2.01 1aciA1 GLU 26 HG2 0.00 -0.08 -0.19 -0.04 2.34 2.03 1aciA1 GLU 26 HG3 0.00 0.08 -0.65 -0.04 2.34 1.74 1aciA1 PRO 27 HA 0.00 0.13 0.55 -0.51 4.44 4.61 1aciA1 PRO 27 HB2 0.00 0.02 0.11 -0.04 2.28 2.37 1aciA1 PRO 27 HB3 0.00 0.06 0.14 -0.04 2.02 2.18 1aciA1 PRO 27 HG2 0.00 0.01 0.16 -0.04 2.03 2.16 1aciA1 PRO 27 HG3 0.00 0.04 0.12 -0.04 2.03 2.15 1aciA1 PRO 27 HD2 0.00 0.06 0.20 -0.04 3.68 3.90 1aciA1 PRO 27 HD3 0.00 0.14 0.22 -0.04 3.65 3.97 1aciA1 ASN 28 H 0.00 0.25 0.11 -0.55 8.53 8.35 1aciA1 ASN 28 HA 0.00 0.14 0.63 -0.75 4.76 4.78 1aciA1 ASN 28 HB2 0.00 0.06 0.10 -0.04 2.88 3.00 1aciA1 ASN 28 HB3 0.00 -0.02 0.23 -0.04 2.79 2.96 1aciA1 ASN 28 HD21 0.00 0.05 -0.06 -0.04 7.03 6.98 1aciA1 ASN 28 HD22 0.00 -0.05 -0.07 -0.04 7.74 7.58 1aciA1 ARG 29 H 0.00 0.27 -0.69 -0.55 8.46 7.49 1aciA1 ARG 29 HA 0.00 0.10 0.72 -0.75 4.34 4.41 1aciA1 ARG 29 HB2 0.00 -0.06 -0.22 -0.04 1.90 1.58 1aciA1 ARG 29 HB3 0.00 0.02 0.02 -0.04 1.80 1.79 1aciA1 ARG 29 HG2 0.00 -0.02 -0.04 -0.04 1.67 1.58 1aciA1 ARG 29 HG3 0.00 0.00 0.01 -0.04 1.67 1.64 1aciA1 ARG 29 HD2 0.00 0.32 0.25 -0.04 3.22 3.74 1aciA1 ARG 29 HD3 0.00 -0.04 -0.10 -0.04 3.22 3.03 1aciA1 ASN 30 H 0.00 0.21 -0.01 -0.55 8.53 8.18 1aciA1 ASN 30 HA 0.00 0.10 0.52 -0.75 4.76 4.62 1aciA1 ASN 30 HB2 0.00 0.09 -0.37 -0.04 2.88 2.56 1aciA1 ASN 30 HB3 0.00 -0.13 0.04 -0.04 2.79 2.66 1aciA1 ASN 30 HD21 0.00 -0.03 -0.04 -0.04 7.03 6.92 1aciA1 ASN 30 HD22 0.00 -0.02 -0.02 -0.04 7.74 7.67 1aciA1 LYS 31 H 0.00 0.08 0.06 -0.55 8.42 8.00 1aciA1 LYS 31 HA 0.00 0.22 0.75 -0.75 4.32 4.54 1aciA1 LYS 31 HB2 0.00 -0.02 0.05 -0.04 1.87 1.86 1aciA1 LYS 31 HB3 0.00 0.09 -0.01 -0.04 1.79 1.83 1aciA1 LYS 31 HG2 0.00 0.00 0.14 -0.04 1.46 1.56 1aciA1 LYS 31 HG3 0.00 0.02 0.01 -0.04 1.46 1.44 1aciA1 LYS 31 HD2 0.00 0.01 0.02 -0.04 1.69 1.67 1aciA1 LYS 31 HD3 0.00 0.04 0.02 -0.04 1.68 1.70 1aciA1 LYS 31 HE2 0.00 0.02 0.08 -0.04 2.99 3.05 1aciA1 LYS 31 HE3 0.00 0.01 0.06 -0.04 2.99 3.03 1aciA1 VAL 32 H 0.00 0.10 0.11 -0.55 8.24 7.90 1aciA1 VAL 32 HA 0.00 0.07 0.46 -0.75 4.13 3.91 1aciA1 VAL 32 HB 0.00 -0.04 0.20 -0.04 2.12 2.24 1aciA1 VAL 32 HG13 0.00 0.05 -0.02 -0.04 0.97 0.96 1aciA1 VAL 32 HG23 0.00 0.00 0.07 -0.04 0.95 0.99 1aciA1 ALA 33 H 0.00 0.15 0.28 -0.55 8.40 8.28 1aciA1 ALA 33 HA 0.00 0.13 0.69 -0.75 4.34 4.41 1aciA1 ALA 33 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 1aciA1 THR 34 H 0.00 0.23 0.22 -0.55 8.28 8.19 1aciA1 THR 34 HA 0.00 0.19 0.81 -0.75 4.39 4.64 1aciA1 THR 34 HB 0.00 0.03 -0.02 -0.04 4.32 4.29 1aciA1 THR 34 HG23 0.00 0.03 -0.12 -0.04 1.22 1.09 1aciA1 ILE 35 H 0.00 0.44 0.29 -0.55 8.25 8.44 1aciA1 ILE 35 HA 0.00 0.21 0.91 -0.75 4.18 4.54 1aciA1 ILE 35 HB 0.00 -0.10 0.18 -0.04 1.89 1.93 1aciA1 ILE 35 HG12 0.00 0.11 -0.01 -0.04 1.49 1.55 1aciA1 ILE 35 HG13 0.00 0.03 -0.26 -0.04 1.21 0.94 1aciA1 ILE 35 HG23 0.00 0.00 -0.12 -0.04 0.93 0.77 1aciA1 ILE 35 HD13 0.00 -0.01 -0.05 -0.04 0.88 0.78 1aciA1 LYS 36 H 0.00 0.13 0.18 -0.55 8.42 8.18 1aciA1 LYS 36 HA 0.00 0.25 0.81 -0.75 4.32 4.62 1aciA1 LYS 36 HB2 0.00 0.11 0.13 -0.04 1.87 2.07 1aciA1 LYS 36 HB3 0.00 -0.17 0.06 -0.04 1.79 1.64 1aciA1 LYS 36 HG2 0.00 0.04 0.09 -0.04 1.46 1.55 1aciA1 LYS 36 HG3 0.00 -0.18 0.23 -0.04 1.46 1.46 1aciA1 LYS 36 HD2 0.00 0.09 -0.01 -0.04 1.69 1.73 1aciA1 LYS 36 HD3 0.00 0.04 0.02 -0.04 1.68 1.70 1aciA1 LYS 36 HE2 0.00 -0.01 0.04 -0.04 2.99 2.99 1aciA1 LYS 36 HE3 0.00 -0.00 0.07 -0.04 2.99 3.02 1aciA1 ARG 37 H 0.00 0.24 0.22 -0.55 8.46 8.36 1aciA1 ARG 37 HA 0.00 0.11 0.53 -0.75 4.34 4.23 1aciA1 ARG 37 HB2 0.00 -0.01 0.02 -0.04 1.90 1.87 1aciA1 ARG 37 HB3 0.00 0.24 0.08 -0.04 1.80 2.08 1aciA1 ARG 37 HG2 0.00 0.16 0.17 -0.04 1.67 1.95 1aciA1 ARG 37 HG3 0.00 -0.27 0.20 -0.04 1.67 1.56 1aciA1 ARG 37 HD2 0.00 -0.05 -0.13 -0.04 3.22 3.00 1aciA1 ARG 37 HD3 0.00 0.12 0.01 -0.04 3.22 3.32 1aciA1 ASP 38 H 0.00 0.09 -0.03 -0.55 8.40 7.91 1aciA1 ASP 38 HA 0.00 0.10 0.34 -0.75 4.63 4.31 1aciA1 ASP 38 HB2 0.00 0.07 -0.03 -0.04 2.71 2.70 1aciA1 ASP 38 HB3 0.00 0.07 0.10 -0.04 2.70 2.83 1aciA1 LYS 39 H 0.00 0.13 -0.55 -0.55 8.42 7.44 1aciA1 LYS 39 HA 0.00 0.06 0.38 -0.75 4.32 4.01 1aciA1 LYS 39 HB2 0.00 0.09 0.03 -0.04 1.87 1.95 1aciA1 LYS 39 HB3 0.00 0.03 -0.01 -0.04 1.79 1.77 1aciA1 LYS 39 HG2 0.00 -0.15 -0.01 -0.04 1.46 1.26 1aciA1 LYS 39 HG3 0.00 0.03 0.02 -0.04 1.46 1.48 1aciA1 LYS 39 HD2 0.00 0.15 -0.02 -0.04 1.69 1.78 1aciA1 LYS 39 HD3 0.00 -0.03 0.02 -0.04 1.68 1.62 1aciA1 LYS 39 HE2 0.00 0.08 -0.01 -0.04 2.99 3.02 1aciA1 LYS 39 HE3 0.00 -0.09 -0.08 -0.04 2.99 2.78 1aciA1 VAL 40 H 0.00 0.24 -0.21 -0.55 8.24 7.72 1aciA1 VAL 40 HA 0.00 -0.02 0.33 -0.75 4.13 3.69 1aciA1 VAL 40 HB 0.00 0.14 0.06 -0.04 2.12 2.28 1aciA1 VAL 40 HG13 0.00 -0.03 0.06 -0.04 0.97 0.97 1aciA1 VAL 40 HG23 0.00 -0.02 -0.02 -0.04 0.95 0.87 1aciA1 ARG 41 H 0.00 0.32 -0.67 -0.55 8.46 7.55 1aciA1 ARG 41 HA 0.00 0.07 0.54 -0.75 4.34 4.19 1aciA1 ARG 41 HB2 0.00 -0.02 0.07 -0.04 1.90 1.91 1aciA1 ARG 41 HB3 0.00 0.04 0.01 -0.04 1.80 1.81 1aciA1 ARG 41 HG2 0.00 0.00 0.02 -0.04 1.67 1.66 1aciA1 ARG 41 HG3 0.00 -0.03 -0.03 -0.04 1.67 1.57 1aciA1 ARG 41 HD2 0.00 0.01 -0.03 -0.04 3.22 3.16 1aciA1 ARG 41 HD3 0.00 0.00 -0.03 -0.04 3.22 3.15 1aciA1 GLU 42 H 0.00 0.46 0.07 -0.55 8.60 8.58 1aciA1 GLU 42 HA 0.00 0.06 0.42 -0.75 4.29 4.01 1aciA1 GLU 42 HB2 0.00 0.00 0.11 -0.04 2.09 2.16 1aciA1 GLU 42 HB3 0.00 0.01 0.23 -0.04 1.99 2.20 1aciA1 GLU 42 HG2 0.00 0.01 -0.03 -0.04 2.34 2.27 1aciA1 GLU 42 HG3 0.00 0.01 -0.38 -0.04 2.34 1.93 1aciA1 ILE 43 H 0.00 0.50 0.02 -0.55 8.25 8.22 1aciA1 ILE 43 HA 0.00 0.05 0.35 -0.75 4.18 3.83 1aciA1 ILE 43 HB 0.00 0.01 0.04 -0.04 1.89 1.91 1aciA1 ILE 43 HG12 0.00 0.01 -0.03 -0.04 1.49 1.43 1aciA1 ILE 43 HG13 0.00 0.08 0.04 -0.04 1.21 1.29 1aciA1 ILE 43 HG23 0.00 -0.01 -0.14 -0.04 0.93 0.74 1aciA1 ILE 43 HD13 0.00 -0.01 -0.12 -0.04 0.88 0.71 1aciA1 ALA 44 H 0.00 0.31 -0.36 -0.55 8.40 7.81 1aciA1 ALA 44 HA 0.00 -0.01 0.24 -0.75 4.34 3.82 1aciA1 ALA 44 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 1aciA1 GLU 45 H 0.00 0.32 -0.82 -0.55 8.60 7.56 1aciA1 GLU 45 HA -0.00 0.02 0.58 -0.75 4.29 4.13 1aciA1 GLU 45 HB2 0.00 0.32 0.25 -0.04 2.09 2.62 1aciA1 GLU 45 HB3 -0.00 -0.00 0.08 -0.04 1.99 2.03 1aciA1 GLU 45 HG2 -0.00 -0.04 0.06 -0.04 2.34 2.32 1aciA1 GLU 45 HG3 -0.00 -0.05 0.02 -0.04 2.34 2.27 1aciA1 LEU 46 H -0.00 0.45 0.02 -0.55 8.37 8.30 1aciA1 LEU 46 HA -0.00 0.08 0.59 -0.75 4.35 4.27 1aciA1 LEU 46 HB2 0.00 0.04 0.15 -0.04 1.64 1.79 1aciA1 LEU 46 HB3 -0.00 -0.01 0.02 -0.04 1.64 1.60 1aciA1 LEU 46 HG -0.00 -0.01 -0.02 -0.04 1.64 1.57 1aciA1 LEU 46 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 1aciA1 LEU 46 HD23 -0.00 -0.00 0.06 -0.04 0.89 0.90 1aciA1 LYS 47 H -0.00 0.31 -0.34 -0.55 8.42 7.84 1aciA1 LYS 47 HA -0.00 0.24 0.76 -0.75 4.32 4.57 1aciA1 LYS 47 HB2 -0.00 -0.02 -0.14 -0.04 1.87 1.67 1aciA1 LYS 47 HB3 -0.00 -0.05 -0.12 -0.04 1.79 1.57 1aciA1 LYS 47 HG2 -0.00 -0.11 -0.06 -0.04 1.46 1.25 1aciA1 LYS 47 HG3 -0.00 0.09 0.02 -0.04 1.46 1.53 1aciA1 LYS 47 HD2 -0.00 0.05 -0.10 -0.04 1.69 1.60 1aciA1 LYS 47 HD3 -0.00 -0.12 -0.07 -0.04 1.68 1.45 1aciA1 LYS 47 HE2 -0.00 -0.07 -0.03 -0.04 2.99 2.85 1aciA1 LYS 47 HE3 -0.00 0.09 -0.01 -0.04 2.99 3.03 1aciA1 MET 48 H -0.00 0.14 -0.43 -0.55 8.47 7.62 1aciA1 MET 48 HA -0.00 -0.14 0.38 -0.75 4.52 4.01 1aciA1 MET 48 HB2 -0.00 0.16 0.26 -0.04 2.15 2.52 1aciA1 MET 48 HB3 -0.00 -0.06 -0.02 -0.04 2.03 1.91 1aciA1 MET 48 HG2 -0.00 -0.15 0.05 -0.04 2.63 2.49 1aciA1 MET 48 HG3 -0.00 0.02 0.03 -0.04 2.56 2.56 1aciA1 MET 48 HE3 -0.00 0.03 -0.00 -0.04 2.10 2.09 1aciA1 PRO 49 HA -0.00 -0.06 0.46 -0.51 4.44 4.32 1aciA1 PRO 49 HB2 -0.00 0.03 0.06 -0.04 2.28 2.33 1aciA1 PRO 49 HB3 -0.00 -0.00 0.04 -0.04 2.02 2.01 1aciA1 PRO 49 HG2 -0.00 0.09 0.01 -0.04 2.03 2.08 1aciA1 PRO 49 HG3 -0.00 0.03 0.00 -0.04 2.03 2.02 1aciA1 PRO 49 HD2 -0.00 0.03 -0.58 -0.04 3.68 3.09 1aciA1 PRO 49 HD3 -0.00 0.13 -0.00 -0.04 3.65 3.74 1aciA1 ASP 50 H -0.00 -0.03 0.22 -0.55 8.40 8.03 1aciA1 ASP 50 HA -0.00 0.09 0.48 -0.75 4.63 4.45 1aciA1 ASP 50 HB2 -0.00 0.27 -0.42 -0.04 2.71 2.52 1aciA1 ASP 50 HB3 -0.00 -0.08 -0.06 -0.04 2.70 2.52 1aciA1 LEU 51 H -0.00 0.23 0.12 -0.55 8.37 8.17 1aciA1 LEU 51 HA -0.00 0.27 0.88 -0.75 4.35 4.74 1aciA1 LEU 51 HB2 -0.00 0.03 0.13 -0.04 1.64 1.76 1aciA1 LEU 51 HB3 -0.00 0.03 -0.03 -0.04 1.64 1.60 1aciA1 LEU 51 HG -0.00 -0.05 -0.10 -0.04 1.64 1.44 1aciA1 LEU 51 HD13 -0.00 -0.02 -0.07 -0.04 0.93 0.80 1aciA1 LEU 51 HD23 -0.00 0.03 -0.03 -0.04 0.89 0.85 1aciA1 ASN 52 H -0.00 0.10 -0.28 -0.55 8.53 7.80 1aciA1 ASN 52 HA -0.00 0.02 0.32 -0.75 4.76 4.35 1aciA1 ASN 52 HB2 -0.00 -0.01 -0.03 -0.04 2.88 2.80 1aciA1 ASN 52 HB3 -0.00 0.10 -0.11 -0.04 2.79 2.74 1aciA1 ASN 52 HD21 -0.00 -0.01 0.11 -0.04 7.03 7.09 1aciA1 ASN 52 HD22 -0.00 -0.03 0.03 -0.04 7.74 7.70 1aciA1 ALA 53 H -0.00 0.01 -0.15 -0.55 8.40 7.71 1aciA1 ALA 53 HA -0.00 0.10 0.35 -0.75 4.34 4.04 1aciA1 ALA 53 HB3 -0.00 0.00 -0.02 -0.04 1.41 1.35 1aciA1 ALA 54 H -0.00 -0.15 0.17 -0.55 8.40 7.87 1aciA1 ALA 54 HA -0.00 0.29 0.66 -0.75 4.34 4.54 1aciA1 ALA 54 HB3 -0.00 -0.04 0.14 -0.04 1.41 1.47 1aciA1 SER 55 H -0.00 -0.28 0.09 -0.55 8.46 7.72 1aciA1 SER 55 HA -0.00 0.21 0.38 -0.75 4.49 4.32 1aciA1 SER 55 HB2 -0.00 -0.11 -0.35 -0.04 3.95 3.45 1aciA1 SER 55 HB3 -0.00 -0.01 -0.07 -0.04 3.93 3.81 1aciA1 ILE 56 H -0.00 -0.23 0.23 -0.55 8.25 7.70 1aciA1 ILE 56 HA -0.00 0.18 0.43 -0.75 4.18 4.03 1aciA1 ILE 56 HB -0.00 -0.03 -0.39 -0.04 1.89 1.43 1aciA1 ILE 56 HG12 -0.00 0.35 0.30 -0.04 1.49 2.11 1aciA1 ILE 56 HG13 -0.00 -0.01 0.00 -0.04 1.21 1.17 1aciA1 ILE 56 HG23 -0.00 -0.00 -0.19 -0.04 0.93 0.70 1aciA1 ILE 56 HD13 -0.00 -0.01 0.03 -0.04 0.88 0.85 1aciA1 GLU 57 H -0.00 0.05 0.21 -0.55 8.60 8.31 1aciA1 GLU 57 HA 0.00 0.20 0.47 -0.75 4.29 4.21 1aciA1 GLU 57 HB2 -0.00 0.07 0.18 -0.04 2.09 2.29 1aciA1 GLU 57 HB3 -0.00 -0.08 0.20 -0.04 1.99 2.06 1aciA1 GLU 57 HG2 0.00 0.00 -0.03 -0.04 2.34 2.27 1aciA1 GLU 57 HG3 0.00 0.06 0.04 -0.04 2.34 2.40 1aciA1 ALA 58 H -0.00 0.01 0.11 -0.55 8.40 7.97 1aciA1 ALA 58 HA -0.00 0.16 0.42 -0.75 4.34 4.17 1aciA1 ALA 58 HB3 -0.00 0.02 0.15 -0.04 1.41 1.54 1aciA1 ALA 59 H -0.00 -0.11 -0.37 -0.55 8.40 7.38 1aciA1 ALA 59 HA -0.00 0.10 0.41 -0.75 4.34 4.10 1aciA1 ALA 59 HB3 -0.00 0.04 0.01 -0.04 1.41 1.42 1aciA1 MET 60 H 0.00 0.26 -0.51 -0.55 8.47 7.68 1aciA1 MET 60 HA 0.00 0.06 0.53 -0.75 4.52 4.36 1aciA1 MET 60 HB2 0.00 0.17 0.33 -0.04 2.15 2.61 1aciA1 MET 60 HB3 0.00 -0.05 -0.01 -0.04 2.03 1.93 1aciA1 MET 60 HG2 0.00 -0.01 -0.01 -0.04 2.63 2.57 1aciA1 MET 60 HG3 0.00 0.02 -0.03 -0.04 2.56 2.51 1aciA1 MET 60 HE3 0.00 -0.00 -0.07 -0.04 2.10 1.99 1aciA1 ARG 61 H 0.00 0.41 -0.13 -0.55 8.46 8.19 1aciA1 ARG 61 HA 0.00 0.05 0.52 -0.75 4.34 4.16 1aciA1 ARG 61 HB2 0.00 0.10 0.17 -0.04 1.90 2.13 1aciA1 ARG 61 HB3 0.00 -0.00 0.05 -0.04 1.80 1.80 1aciA1 ARG 61 HG2 0.00 -0.02 -0.02 -0.04 1.67 1.59 1aciA1 ARG 61 HG3 0.00 -0.02 -0.01 -0.04 1.67 1.60 1aciA1 ARG 61 HD2 0.00 -0.01 -0.00 -0.04 3.22 3.17 1aciA1 ARG 61 HD3 0.00 0.02 0.02 -0.04 3.22 3.21 1aciA1 MET 62 H 0.00 0.26 -0.35 -0.55 8.47 7.83 1aciA1 MET 62 HA 0.00 0.10 0.49 -0.75 4.52 4.36 1aciA1 MET 62 HB2 0.00 0.07 0.17 -0.04 2.15 2.35 1aciA1 MET 62 HB3 0.00 0.00 -0.05 -0.04 2.03 1.94 1aciA1 MET 62 HG2 0.00 -0.01 -0.03 -0.04 2.63 2.55 1aciA1 MET 62 HG3 0.00 0.01 -0.01 -0.04 2.56 2.52 1aciA1 MET 62 HE3 0.00 0.00 -0.02 -0.04 2.10 2.04 1aciA1 ILE 63 H 0.00 0.42 -0.02 -0.55 8.25 8.10 1aciA1 ILE 63 HA 0.00 0.03 0.32 -0.75 4.18 3.78 1aciA1 ILE 63 HB 0.00 0.09 0.14 -0.04 1.89 2.08 1aciA1 ILE 63 HG12 0.00 -0.04 -0.01 -0.04 1.49 1.40 1aciA1 ILE 63 HG13 0.00 0.16 0.10 -0.04 1.21 1.43 1aciA1 ILE 63 HG23 0.00 -0.03 -0.13 -0.04 0.93 0.74 1aciA1 ILE 63 HD13 0.00 0.04 0.02 -0.04 0.88 0.90 1aciA1 GLU 64 H 0.00 0.33 -0.49 -0.55 8.60 7.89 1aciA1 GLU 64 HA 0.00 -0.01 0.36 -0.75 4.29 3.89 1aciA1 GLU 64 HB2 0.00 0.13 0.14 -0.04 2.09 2.32 1aciA1 GLU 64 HB3 0.00 0.01 -0.04 -0.04 1.99 1.92 1aciA1 GLU 64 HG2 0.00 -0.07 -0.04 -0.04 2.34 2.19 1aciA1 GLU 64 HG3 0.00 0.08 0.04 -0.04 2.34 2.42 1aciA1 GLY 65 H 0.00 0.44 -0.16 -0.55 8.43 8.17 1aciA1 GLY 65 HA2 0.00 -0.01 0.33 -0.51 4.01 3.82 1aciA1 GLY 65 HA3 0.00 0.08 0.33 -0.51 4.01 3.91 1aciA1 THR 66 H 0.00 0.23 -1.16 -0.55 8.28 6.80 1aciA1 THR 66 HA 0.00 0.08 0.61 -0.75 4.39 4.33 1aciA1 THR 66 HB 0.00 0.18 0.18 -0.04 4.32 4.64 1aciA1 THR 66 HG23 0.00 -0.04 -0.12 -0.04 1.22 1.03 1aciA1 ALA 67 H 0.00 0.55 0.17 -0.55 8.40 8.58 1aciA1 ALA 67 HA 0.00 0.07 0.55 -0.75 4.34 4.21 1aciA1 ALA 67 HB3 0.00 -0.02 0.02 -0.04 1.41 1.37 1aciA1 ARG 68 H 0.00 0.21 -0.56 -0.55 8.46 7.56 1aciA1 ARG 68 HA 0.00 0.23 0.91 -0.75 4.34 4.72 1aciA1 ARG 68 HB2 0.00 0.19 -0.06 -0.04 1.90 1.99 1aciA1 ARG 68 HB3 0.00 -0.00 -0.09 -0.04 1.80 1.66 1aciA1 ARG 68 HG2 0.00 -0.04 0.12 -0.04 1.67 1.71 1aciA1 ARG 68 HG3 0.00 -0.07 -0.07 -0.04 1.67 1.49 1aciA1 ARG 68 HD2 0.00 0.00 0.02 -0.04 3.22 3.20 1aciA1 ARG 68 HD3 0.00 -0.06 -0.12 -0.04 3.22 3.01 1aciA1 SER 69 H 0.00 0.20 -0.13 -0.55 8.46 7.98 1aciA1 SER 69 HA 0.00 0.15 0.65 -0.75 4.49 4.54 1aciA1 SER 69 HB2 0.00 0.14 0.18 -0.04 3.95 4.23 1aciA1 SER 69 HB3 0.00 -0.01 0.03 -0.04 3.93 3.91 1aciA1 MET 70 H 0.00 0.06 -0.37 -0.55 8.47 7.62 1aciA1 MET 70 HA 0.00 0.05 0.54 -0.75 4.52 4.35 1aciA1 MET 70 HB2 0.00 0.05 0.18 -0.04 2.15 2.35 1aciA1 MET 70 HB3 0.00 -0.07 -0.03 -0.04 2.03 1.89 1aciA1 MET 70 HG2 0.00 -0.04 0.02 -0.04 2.63 2.57 1aciA1 MET 70 HG3 0.00 0.17 0.09 -0.04 2.56 2.78 1aciA1 MET 70 HE3 0.00 0.01 -0.00 -0.04 2.10 2.07 1aciA1 GLY 71 H 0.00 0.15 -0.25 -0.55 8.43 7.79 1aciA1 GLY 71 HA2 0.00 0.13 0.48 -0.51 4.01 4.10 1aciA1 GLY 71 HA3 0.00 -0.09 0.28 -0.51 4.01 3.69 1aciA1 ILE 72 H 0.00 0.01 0.08 -0.55 8.25 7.80 1aciA1 ILE 72 HA 0.00 0.04 0.40 -0.75 4.18 3.88 1aciA1 ILE 72 HB 0.00 -0.00 -0.03 -0.04 1.89 1.81 1aciA1 ILE 72 HG12 0.00 -0.03 -0.03 -0.04 1.49 1.39 1aciA1 ILE 72 HG13 0.00 -0.10 0.03 -0.04 1.21 1.11 1aciA1 ILE 72 HG23 0.00 -0.02 0.04 -0.04 0.93 0.91 1aciA1 ILE 72 HD13 0.00 0.12 -0.34 -0.04 0.88 0.62 1aciA1 VAL 73 H 0.00 0.32 0.30 -0.55 8.24 8.31 1aciA1 VAL 73 HA 0.00 0.29 1.00 -0.75 4.13 4.66 1aciA1 VAL 73 HB 0.00 -0.07 -0.03 -0.04 2.12 1.98 1aciA1 VAL 73 HG13 0.00 -0.02 0.09 -0.04 0.97 1.00 1aciA1 VAL 73 HG23 0.00 0.05 -0.03 -0.04 0.95 0.93 1aciA1 VAL 74 H 0.00 0.19 0.12 -0.55 8.24 8.00 1aciA1 VAL 74 HA 0.00 0.14 0.88 -0.75 4.13 4.40 1aciA1 VAL 74 HB 0.00 -0.05 -0.08 -0.04 2.12 1.95 1aciA1 VAL 74 HG13 0.00 -0.01 -0.22 -0.04 0.97 0.70 1aciA1 VAL 74 HG23 0.00 0.02 -0.35 -0.04 0.95 0.58 1aciA1 GLU 75 H 0.00 0.30 -0.02 -0.55 8.60 8.33 1aciA1 GLU 75 HA 0.00 0.17 0.84 -0.75 4.29 4.54 1aciA1 GLU 75 HB2 0.00 -0.00 0.04 -0.04 2.09 2.09 1aciA1 GLU 75 HB3 0.00 0.07 -0.01 -0.04 1.99 2.01 1aciA1 GLU 75 HG2 0.00 0.03 0.24 -0.04 2.34 2.57 1aciA1 GLU 75 HG3 0.00 -0.08 0.20 -0.04 2.34 2.42 1aciA1 ASP 76 H 0.00 0.28 -0.06 -0.55 8.40 8.07 1aciA1 ASP 76 HA 0.00 0.10 0.43 -0.75 4.63 4.40 1aciA1 ASP 76 HB2 0.00 0.02 -0.05 -0.04 2.71 2.64 1aciA1 ASP 76 HB3 0.00 0.04 0.05 -0.04 2.70 2.75