============================================================================= 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 63 0.840 10.422 4.131 -3.619 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3nlaA17 ASN 1 HA 0.00 -0.03 0.12 -0.75 4.76 4.11 3nlaA17 ASN 1 HB2 0.00 -0.03 0.03 -0.04 2.88 2.85 3nlaA17 ASN 1 HB3 0.00 -0.02 0.11 -0.04 2.79 2.84 3nlaA17 ASN 1 HD21 0.00 -0.01 -0.04 -0.04 7.03 6.94 3nlaA17 ASN 1 HD22 0.00 -0.00 -0.12 -0.04 7.74 7.58 3nlaA17 LYS 2 H 0.00 0.07 0.05 -0.55 8.42 7.98 3nlaA17 LYS 2 HA 0.00 0.03 0.43 -0.75 4.32 4.02 3nlaA17 LYS 2 HB2 0.00 -0.01 0.06 -0.04 1.87 1.88 3nlaA17 LYS 2 HB3 0.00 -0.00 0.09 -0.04 1.79 1.84 3nlaA17 LYS 2 HG2 0.00 -0.04 0.05 -0.04 1.46 1.43 3nlaA17 LYS 2 HG3 0.00 0.11 -0.33 -0.04 1.46 1.21 3nlaA17 LYS 2 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.63 3nlaA17 LYS 2 HD3 0.01 0.00 0.01 -0.04 1.68 1.65 3nlaA17 LYS 2 HE2 0.01 0.04 -0.08 -0.04 2.99 2.91 3nlaA17 LYS 2 HE3 0.01 -0.09 -0.01 -0.04 2.99 2.85 3nlaA17 ALA 3 H 0.00 0.05 0.09 -0.55 8.40 7.99 3nlaA17 ALA 3 HA 0.00 -0.01 -0.01 -0.75 4.34 3.57 3nlaA17 ALA 3 HB3 0.00 -0.02 -0.28 -0.04 1.41 1.07 3nlaA17 SER 4 H 0.00 0.45 0.21 -0.55 8.46 8.58 3nlaA17 SER 4 HA 0.00 0.05 0.66 -0.75 4.49 4.45 3nlaA17 SER 4 HB2 0.00 0.06 0.05 -0.04 3.95 4.03 3nlaA17 SER 4 HB3 0.00 0.03 0.01 -0.04 3.93 3.94 3nlaA17 VAL 5 H 0.00 0.39 0.20 -0.55 8.24 8.28 3nlaA17 VAL 5 HA -0.00 0.30 0.73 -0.75 4.13 4.40 3nlaA17 VAL 5 HB -0.00 0.08 0.22 -0.04 2.12 2.37 3nlaA17 VAL 5 HG13 -0.01 -0.03 -0.14 -0.04 0.97 0.75 3nlaA17 VAL 5 HG23 -0.01 -0.05 -0.39 -0.04 0.95 0.47 3nlaA17 VAL 6 H -0.00 0.65 0.34 -0.55 8.24 8.68 3nlaA17 VAL 6 HA 0.00 0.30 0.89 -0.75 4.13 4.56 3nlaA17 VAL 6 HB -0.00 -0.09 0.04 -0.04 2.12 2.02 3nlaA17 VAL 6 HG13 0.00 -0.00 -0.42 -0.04 0.97 0.51 3nlaA17 VAL 6 HG23 0.00 0.01 -0.36 -0.04 0.95 0.56 3nlaA17 ALA 7 H -0.00 0.70 0.21 -0.55 8.40 8.77 3nlaA17 ALA 7 HA -0.00 0.11 0.51 -0.75 4.34 4.21 3nlaA17 ALA 7 HB3 -0.00 0.08 0.10 -0.04 1.41 1.56 3nlaA17 ASN 8 H -0.00 0.40 0.39 -0.55 8.53 8.76 3nlaA17 ASN 8 HA -0.00 0.06 0.76 -0.75 4.76 4.82 3nlaA17 ASN 8 HB2 -0.00 0.13 0.11 -0.04 2.88 3.08 3nlaA17 ASN 8 HB3 -0.00 -0.14 0.24 -0.04 2.79 2.85 3nlaA17 ASN 8 HD21 -0.00 -0.03 -0.02 -0.04 7.03 6.94 3nlaA17 ASN 8 HD22 -0.00 -0.02 -0.01 -0.04 7.74 7.67 3nlaA17 GLN 9 H -0.00 0.03 0.18 -0.55 8.47 8.13 3nlaA17 GLN 9 HA -0.00 0.05 0.50 -0.75 4.36 4.16 3nlaA17 GLN 9 HB2 -0.00 -0.04 0.11 -0.04 2.15 2.18 3nlaA17 GLN 9 HB3 -0.00 0.02 -0.01 -0.04 2.02 1.99 3nlaA17 GLN 9 HG2 -0.00 0.20 -0.04 -0.04 2.40 2.51 3nlaA17 GLN 9 HG3 -0.00 -0.07 0.13 -0.04 2.39 2.41 3nlaA17 GLN 9 HE21 -0.00 0.05 -0.04 -0.04 6.97 6.94 3nlaA17 GLN 9 HE22 -0.00 -0.03 -0.01 -0.04 7.69 7.61 3nlaA17 LEU 10 H -0.00 0.06 0.11 -0.55 8.37 7.98 3nlaA17 LEU 10 HA 0.00 0.38 0.55 -0.75 4.35 4.52 3nlaA17 LEU 10 HB2 0.00 -0.14 0.03 -0.04 1.64 1.49 3nlaA17 LEU 10 HB3 0.00 -0.04 0.14 -0.04 1.64 1.71 3nlaA17 LEU 10 HG 0.00 0.12 -0.22 -0.04 1.64 1.50 3nlaA17 LEU 10 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.83 3nlaA17 LEU 10 HD23 0.00 -0.02 -0.31 -0.04 0.89 0.51 3nlaA17 ILE 11 H 0.00 0.97 0.32 -0.55 8.25 8.99 3nlaA17 ILE 11 HA -0.00 0.16 0.87 -0.75 4.18 4.45 3nlaA17 ILE 11 HB -0.00 0.12 -0.10 -0.04 1.89 1.86 3nlaA17 ILE 11 HG12 -0.00 0.22 0.20 -0.04 1.49 1.86 3nlaA17 ILE 11 HG13 0.00 -0.23 0.17 -0.04 1.21 1.10 3nlaA17 ILE 11 HG23 -0.00 -0.03 -0.43 -0.04 0.93 0.43 3nlaA17 ILE 11 HD13 -0.00 0.01 -0.03 -0.04 0.88 0.82 3nlaA17 PRO 12 HA 0.00 -0.01 0.39 -0.51 4.44 4.32 3nlaA17 PRO 12 HB2 0.00 0.01 0.16 -0.04 2.28 2.41 3nlaA17 PRO 12 HB3 0.00 -0.02 0.07 -0.04 2.02 2.03 3nlaA17 PRO 12 HG2 0.00 0.06 0.06 -0.04 2.03 2.11 3nlaA17 PRO 12 HG3 0.00 -0.00 0.06 -0.04 2.03 2.05 3nlaA17 PRO 12 HD2 0.00 0.13 0.12 -0.04 3.68 3.90 3nlaA17 PRO 12 HD3 0.00 0.13 0.12 -0.04 3.65 3.86 3nlaA17 ILE 13 H 0.00 0.25 0.24 -0.55 8.25 8.19 3nlaA17 ILE 13 HA 0.00 0.23 0.28 -0.75 4.18 3.95 3nlaA17 ILE 13 HB 0.00 0.14 -0.16 -0.04 1.89 1.83 3nlaA17 ILE 13 HG12 0.00 -0.02 -1.01 -0.04 1.49 0.42 3nlaA17 ILE 13 HG13 0.00 -0.15 -0.74 -0.04 1.21 0.28 3nlaA17 ILE 13 HG23 0.01 0.02 -0.50 -0.04 0.93 0.41 3nlaA17 ILE 13 HD13 0.00 0.03 -0.21 -0.04 0.88 0.66 3nlaA17 ASN 14 H 0.00 0.30 0.05 -0.55 8.53 8.34 3nlaA17 ASN 14 HA 0.00 -0.05 0.33 -0.75 4.76 4.30 3nlaA17 ASN 14 HB2 0.00 0.26 -0.22 -0.04 2.88 2.89 3nlaA17 ASN 14 HB3 0.00 -0.16 0.16 -0.04 2.79 2.75 3nlaA17 ASN 14 HD21 0.00 0.25 -0.20 -0.04 7.03 7.04 3nlaA17 ASN 14 HD22 0.00 -0.03 -0.06 -0.04 7.74 7.61 3nlaA17 THR 15 H 0.00 0.02 0.10 -0.55 8.28 7.85 3nlaA17 THR 15 HA -0.00 -0.09 0.38 -0.75 4.39 3.92 3nlaA17 THR 15 HB -0.00 0.27 -0.08 -0.04 4.32 4.46 3nlaA17 THR 15 HG23 -0.00 0.00 -0.12 -0.04 1.22 1.06 3nlaA17 ALA 16 H -0.00 0.01 0.01 -0.55 8.40 7.87 3nlaA17 ALA 16 HA -0.01 0.32 0.05 -0.75 4.34 3.95 3nlaA17 ALA 16 HB3 -0.01 0.02 -0.02 -0.04 1.41 1.36 3nlaA17 LEU 17 H -0.01 0.33 0.26 -0.55 8.37 8.40 3nlaA17 LEU 17 HA -0.01 0.09 0.48 -0.75 4.35 4.17 3nlaA17 LEU 17 HB2 -0.02 -0.09 0.05 -0.04 1.64 1.53 3nlaA17 LEU 17 HB3 -0.01 -0.00 -0.02 -0.04 1.64 1.57 3nlaA17 LEU 17 HG -0.01 0.21 0.13 -0.04 1.64 1.93 3nlaA17 LEU 17 HD13 -0.02 -0.02 -0.09 -0.04 0.93 0.76 3nlaA17 LEU 17 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.83 3nlaA17 THR 18 H -0.01 0.17 0.16 -0.55 8.28 8.05 3nlaA17 THR 18 HA -0.01 0.22 0.88 -0.75 4.39 4.73 3nlaA17 THR 18 HB -0.01 -0.09 0.09 -0.04 4.32 4.27 3nlaA17 THR 18 HG23 -0.01 0.09 -0.21 -0.04 1.22 1.06 3nlaA17 LEU 19 H -0.01 0.21 0.14 -0.55 8.37 8.17 3nlaA17 LEU 19 HA -0.01 0.12 0.43 -0.75 4.35 4.13 3nlaA17 LEU 19 HB2 -0.01 0.05 0.08 -0.04 1.64 1.71 3nlaA17 LEU 19 HB3 -0.01 -0.04 0.13 -0.04 1.64 1.69 3nlaA17 LEU 19 HG -0.01 0.05 0.06 -0.04 1.64 1.69 3nlaA17 LEU 19 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.86 3nlaA17 LEU 19 HD23 -0.01 0.00 -0.27 -0.04 0.89 0.58 3nlaA17 ILE 20 H -0.01 0.04 -0.11 -0.55 8.25 7.62 3nlaA17 ILE 20 HA -0.00 0.11 0.38 -0.75 4.18 3.92 3nlaA17 ILE 20 HB -0.00 -0.03 0.02 -0.04 1.89 1.83 3nlaA17 ILE 20 HG12 -0.00 0.06 0.03 -0.04 1.49 1.53 3nlaA17 ILE 20 HG13 -0.01 -0.04 0.05 -0.04 1.21 1.17 3nlaA17 ILE 20 HG23 -0.00 0.02 0.00 -0.04 0.93 0.91 3nlaA17 ILE 20 HD13 -0.01 -0.01 0.03 -0.04 0.88 0.85 3nlaA17 MET 21 H -0.01 0.05 -0.45 -0.55 8.47 7.52 3nlaA17 MET 21 HA -0.00 0.12 0.65 -0.75 4.52 4.52 3nlaA17 MET 21 HB2 -0.01 -0.03 0.09 -0.04 2.15 2.16 3nlaA17 MET 21 HB3 -0.00 -0.04 0.18 -0.04 2.03 2.12 3nlaA17 MET 21 HG2 -0.00 -0.01 0.05 -0.04 2.63 2.62 3nlaA17 MET 21 HG3 -0.00 -0.03 -0.07 -0.04 2.56 2.41 3nlaA17 MET 21 HE3 -0.00 0.01 -0.02 -0.04 2.10 2.04 3nlaA17 MET 22 H -0.01 0.34 -0.61 -0.55 8.47 7.65 3nlaA17 MET 22 HA -0.01 0.06 0.67 -0.75 4.52 4.49 3nlaA17 MET 22 HB2 -0.01 0.03 0.21 -0.04 2.15 2.34 3nlaA17 MET 22 HB3 -0.01 -0.03 0.01 -0.04 2.03 1.96 3nlaA17 MET 22 HG2 -0.01 -0.05 -0.11 -0.04 2.63 2.41 3nlaA17 MET 22 HG3 -0.01 0.00 -0.10 -0.04 2.56 2.42 3nlaA17 MET 22 HE3 -0.01 -0.00 -0.19 -0.04 2.10 1.86 3nlaA17 LYS 23 H -0.00 0.36 0.17 -0.55 8.42 8.39 3nlaA17 LYS 23 HA -0.00 0.16 0.86 -0.75 4.32 4.59 3nlaA17 LYS 23 HB2 -0.00 0.20 0.16 -0.04 1.87 2.19 3nlaA17 LYS 23 HB3 -0.00 -0.06 -0.01 -0.04 1.79 1.67 3nlaA17 LYS 23 HG2 -0.00 0.06 -0.45 -0.04 1.46 1.02 3nlaA17 LYS 23 HG3 -0.00 0.05 -0.11 -0.04 1.46 1.36 3nlaA17 LYS 23 HD2 -0.00 -0.02 -0.04 -0.04 1.69 1.59 3nlaA17 LYS 23 HD3 -0.00 -0.04 -0.03 -0.04 1.68 1.57 3nlaA17 LYS 23 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.90 3nlaA17 LYS 23 HE3 -0.00 0.10 -0.07 -0.04 2.99 2.98 3nlaA17 ALA 24 H -0.00 0.15 0.06 -0.55 8.40 8.06 3nlaA17 ALA 24 HA -0.00 0.52 0.78 -0.75 4.34 4.89 3nlaA17 ALA 24 HB3 -0.00 -0.02 0.07 -0.04 1.41 1.42 3nlaA17 GLU 25 H -0.00 0.35 -0.09 -0.55 8.60 8.31 3nlaA17 GLU 25 HA 0.00 0.15 0.82 -0.75 4.29 4.50 3nlaA17 GLU 25 HB2 0.00 -0.01 -0.09 -0.04 2.09 1.96 3nlaA17 GLU 25 HB3 0.00 0.03 -0.20 -0.04 1.99 1.78 3nlaA17 GLU 25 HG2 0.00 0.03 -0.06 -0.04 2.34 2.27 3nlaA17 GLU 25 HG3 0.00 -0.02 0.05 -0.04 2.34 2.33 3nlaA17 VAL 26 H 0.00 0.15 0.08 -0.55 8.24 7.93 3nlaA17 VAL 26 HA 0.00 0.09 0.49 -0.75 4.13 3.97 3nlaA17 VAL 26 HB 0.00 -0.05 0.20 -0.04 2.12 2.23 3nlaA17 VAL 26 HG13 0.00 0.05 -0.12 -0.04 0.97 0.86 3nlaA17 VAL 26 HG23 0.00 0.04 -0.07 -0.04 0.95 0.89 3nlaA17 VAL 27 H 0.00 0.26 0.16 -0.55 8.24 8.12 3nlaA17 VAL 27 HA 0.00 0.15 0.84 -0.75 4.13 4.37 3nlaA17 VAL 27 HB 0.00 0.00 -0.09 -0.04 2.12 1.99 3nlaA17 VAL 27 HG13 0.00 -0.03 -0.05 -0.04 0.97 0.85 3nlaA17 VAL 27 HG23 0.00 -0.02 -0.38 -0.04 0.95 0.50 3nlaA17 THR 28 H 0.00 0.15 0.12 -0.55 8.28 8.00 3nlaA17 THR 28 HA 0.00 0.04 0.63 -0.75 4.39 4.31 3nlaA17 THR 28 HB 0.00 0.02 -0.09 -0.04 4.32 4.21 3nlaA17 THR 28 HG23 0.00 0.01 0.04 -0.04 1.22 1.23 3nlaA17 PRO 29 HA 0.00 0.06 0.34 -0.51 4.44 4.34 3nlaA17 PRO 29 HB2 0.01 0.07 -0.06 -0.04 2.28 2.26 3nlaA17 PRO 29 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 3nlaA17 PRO 29 HG2 0.01 0.01 -0.05 -0.04 2.03 1.96 3nlaA17 PRO 29 HG3 0.01 0.03 0.04 -0.04 2.03 2.07 3nlaA17 PRO 29 HD2 0.01 0.08 0.22 -0.04 3.68 3.95 3nlaA17 PRO 29 HD3 0.00 0.10 0.22 -0.04 3.65 3.94 3nlaA17 MET 30 H 0.01 0.10 0.08 -0.55 8.47 8.11 3nlaA17 MET 30 HA 0.01 0.17 0.54 -0.75 4.52 4.49 3nlaA17 MET 30 HB2 0.01 -0.08 0.21 -0.04 2.15 2.25 3nlaA17 MET 30 HB3 0.01 0.04 0.14 -0.04 2.03 2.18 3nlaA17 MET 30 HG2 0.01 -0.01 -0.02 -0.04 2.63 2.57 3nlaA17 MET 30 HG3 0.01 0.13 -0.02 -0.04 2.56 2.63 3nlaA17 MET 30 HE3 0.00 -0.01 0.01 -0.04 2.10 2.06 3nlaA17 GLY 31 H 0.01 0.37 0.05 -0.55 8.43 8.32 3nlaA17 GLY 31 HA2 0.02 -0.06 0.33 -0.51 4.01 3.79 3nlaA17 GLY 31 HA3 0.02 0.23 0.45 -0.51 4.01 4.19 3nlaA17 ILE 32 H 0.02 0.28 0.26 -0.55 8.25 8.25 3nlaA17 ILE 32 HA 0.03 0.19 0.86 -0.75 4.18 4.50 3nlaA17 ILE 32 HB 0.00 -0.02 0.07 -0.04 1.89 1.90 3nlaA17 ILE 32 HG12 0.06 0.03 -0.24 -0.04 1.49 1.30 3nlaA17 ILE 32 HG13 0.03 0.20 -0.15 -0.04 1.21 1.26 3nlaA17 ILE 32 HG23 0.01 -0.01 -0.00 -0.04 0.93 0.89 3nlaA17 ILE 32 HD13 0.07 -0.01 -0.21 -0.04 0.88 0.69 3nlaA17 PRO 33 HA 0.00 0.18 0.43 -0.51 4.44 4.54 3nlaA17 PRO 33 HB2 0.00 -0.12 0.11 -0.04 2.28 2.23 3nlaA17 PRO 33 HB3 0.01 0.16 0.09 -0.04 2.02 2.24 3nlaA17 PRO 33 HG2 0.01 -0.15 0.04 -0.04 2.03 1.89 3nlaA17 PRO 33 HG3 0.01 0.12 0.08 -0.04 2.03 2.20 3nlaA17 PRO 33 HD2 0.02 0.03 0.22 -0.04 3.68 3.92 3nlaA17 PRO 33 HD3 0.02 0.34 0.23 -0.04 3.65 4.20 3nlaA17 ALA 34 H -0.00 0.26 0.07 -0.55 8.40 8.18 3nlaA17 ALA 34 HA -0.01 0.17 0.56 -0.75 4.34 4.31 3nlaA17 ALA 34 HB3 -0.01 0.04 0.03 -0.04 1.41 1.43 3nlaA17 GLU 35 H -0.01 0.09 -0.54 -0.55 8.60 7.61 3nlaA17 GLU 35 HA -0.01 0.15 0.50 -0.75 4.29 4.18 3nlaA17 GLU 35 HB2 0.00 -0.01 0.06 -0.04 2.09 2.09 3nlaA17 GLU 35 HB3 -0.00 0.01 -0.02 -0.04 1.99 1.94 3nlaA17 GLU 35 HG2 -0.00 0.03 0.06 -0.04 2.34 2.38 3nlaA17 GLU 35 HG3 0.00 0.03 0.00 -0.04 2.34 2.33 3nlaA17 GLU 36 H -0.02 0.17 -0.21 -0.55 8.60 8.00 3nlaA17 GLU 36 HA -0.03 0.19 0.57 -0.75 4.29 4.26 3nlaA17 GLU 36 HB2 -0.10 -0.03 0.08 -0.04 2.09 2.01 3nlaA17 GLU 36 HB3 -0.05 0.02 0.01 -0.04 1.99 1.93 3nlaA17 GLU 36 HG2 -0.05 0.07 -0.21 -0.04 2.34 2.11 3nlaA17 GLU 36 HG3 -0.11 0.02 -0.07 -0.04 2.34 2.14 3nlaA17 ILE 37 H -0.02 0.32 -0.92 -0.55 8.25 7.08 3nlaA17 ILE 37 HA -0.03 0.03 0.32 -0.75 4.18 3.74 3nlaA17 ILE 37 HB -0.02 0.24 0.06 -0.04 1.89 2.14 3nlaA17 ILE 37 HG12 -0.01 0.07 0.02 -0.04 1.49 1.53 3nlaA17 ILE 37 HG13 -0.02 -0.05 -0.01 -0.04 1.21 1.09 3nlaA17 ILE 37 HG23 -0.01 -0.01 -0.14 -0.04 0.93 0.73 3nlaA17 ILE 37 HD13 -0.02 -0.04 -0.11 -0.04 0.88 0.66 3nlaA17 PRO 38 HA -0.02 0.11 0.43 -0.51 4.44 4.45 3nlaA17 PRO 38 HB2 -0.01 0.06 0.02 -0.04 2.28 2.30 3nlaA17 PRO 38 HB3 -0.01 0.01 0.08 -0.04 2.02 2.05 3nlaA17 PRO 38 HG2 -0.01 0.06 -0.03 -0.04 2.03 2.00 3nlaA17 PRO 38 HG3 -0.01 0.05 0.04 -0.04 2.03 2.07 3nlaA17 PRO 38 HD2 -0.02 0.09 -0.13 -0.04 3.68 3.58 3nlaA17 PRO 38 HD3 -0.01 0.14 0.08 -0.04 3.65 3.82 3nlaA17 ASN 39 H -0.04 0.06 -0.86 -0.55 8.53 7.15 3nlaA17 ASN 39 HA -0.03 0.23 0.80 -0.75 4.76 5.01 3nlaA17 ASN 39 HB2 -0.05 -0.06 0.04 -0.04 2.88 2.76 3nlaA17 ASN 39 HB3 -0.04 -0.05 0.06 -0.04 2.79 2.71 3nlaA17 ASN 39 HD21 -0.02 0.04 -0.04 -0.04 7.03 6.97 3nlaA17 ASN 39 HD22 -0.01 -0.00 -0.10 -0.04 7.74 7.59 3nlaA17 LEU 40 H -0.06 0.47 0.05 -0.55 8.37 8.28 3nlaA17 LEU 40 HA -0.12 0.11 0.66 -0.75 4.35 4.25 3nlaA17 LEU 40 HB2 -0.11 -0.03 0.04 -0.04 1.64 1.50 3nlaA17 LEU 40 HB3 -0.07 -0.02 -0.01 -0.04 1.64 1.49 3nlaA17 LEU 40 HG -0.12 0.01 -0.02 -0.04 1.64 1.47 3nlaA17 LEU 40 HD13 -0.30 -0.03 -0.06 -0.04 0.93 0.50 3nlaA17 LEU 40 HD23 -0.07 -0.00 -0.15 -0.04 0.89 0.63 3nlaA17 VAL 41 H -0.04 0.31 0.06 -0.55 8.24 8.02 3nlaA17 VAL 41 HA -0.03 0.08 0.35 -0.75 4.13 3.78 3nlaA17 VAL 41 HB -0.02 0.04 0.13 -0.04 2.12 2.22 3nlaA17 VAL 41 HG13 -0.01 0.02 -0.03 -0.04 0.97 0.91 3nlaA17 VAL 41 HG23 -0.02 -0.09 0.01 -0.04 0.95 0.81 3nlaA17 GLY 42 H -0.02 0.22 0.28 -0.55 8.43 8.37 3nlaA17 GLY 42 HA2 -0.01 -0.09 0.30 -0.51 4.01 3.70 3nlaA17 GLY 42 HA3 -0.02 0.22 0.84 -0.51 4.01 4.54 3nlaA17 MET 43 H -0.03 0.26 0.15 -0.55 8.47 8.30 3nlaA17 MET 43 HA -0.01 0.11 0.70 -0.75 4.52 4.56 3nlaA17 MET 43 HB2 -0.05 0.16 0.10 -0.04 2.15 2.33 3nlaA17 MET 43 HB3 -0.03 -0.07 -0.13 -0.04 2.03 1.76 3nlaA17 MET 43 HG2 -0.06 0.01 -0.12 -0.04 2.63 2.42 3nlaA17 MET 43 HG3 -0.02 -0.14 0.06 -0.04 2.56 2.42 3nlaA17 MET 43 HE3 -0.09 0.03 -0.14 -0.04 2.10 1.86 3nlaA17 GLN 44 H -0.00 0.07 0.16 -0.55 8.47 8.15 3nlaA17 GLN 44 HA -0.00 0.31 0.46 -0.75 4.36 4.38 3nlaA17 GLN 44 HB2 0.00 -0.06 0.11 -0.04 2.15 2.17 3nlaA17 GLN 44 HB3 0.00 0.04 0.01 -0.04 2.02 2.03 3nlaA17 GLN 44 HG2 -0.00 -0.11 -0.23 -0.04 2.40 2.02 3nlaA17 GLN 44 HG3 -0.00 0.03 -0.41 -0.04 2.39 1.97 3nlaA17 GLN 44 HE21 -0.00 -0.05 -0.02 -0.04 6.97 6.86 3nlaA17 GLN 44 HE22 0.00 0.02 0.00 -0.04 7.69 7.68 3nlaA17 VAL 45 H 0.00 0.37 0.10 -0.55 8.24 8.16 3nlaA17 VAL 45 HA 0.01 0.26 0.78 -0.75 4.13 4.42 3nlaA17 VAL 45 HB 0.01 -0.06 0.22 -0.04 2.12 2.25 3nlaA17 VAL 45 HG13 0.00 -0.00 -0.05 -0.04 0.97 0.88 3nlaA17 VAL 45 HG23 0.00 0.05 -0.00 -0.04 0.95 0.97 3nlaA17 ASN 46 H 0.01 0.46 0.28 -0.55 8.53 8.74 3nlaA17 ASN 46 HA 0.01 0.18 0.82 -0.75 4.76 5.01 3nlaA17 ASN 46 HB2 0.02 -0.13 -0.07 -0.04 2.88 2.66 3nlaA17 ASN 46 HB3 0.01 -0.00 -0.01 -0.04 2.79 2.75 3nlaA17 ASN 46 HD21 0.01 0.00 -0.06 -0.04 7.03 6.95 3nlaA17 ASN 46 HD22 0.01 0.01 -0.06 -0.04 7.74 7.66 3nlaA17 ARG 47 H 0.01 0.05 0.15 -0.55 8.46 8.11 3nlaA17 ARG 47 HA 0.01 0.22 0.90 -0.75 4.34 4.71 3nlaA17 ARG 47 HB2 0.01 0.03 0.13 -0.04 1.90 2.02 3nlaA17 ARG 47 HB3 0.01 -0.04 -0.01 -0.04 1.80 1.71 3nlaA17 ARG 47 HG2 0.01 -0.09 0.11 -0.04 1.67 1.66 3nlaA17 ARG 47 HG3 0.01 0.08 -0.38 -0.04 1.67 1.34 3nlaA17 ARG 47 HD2 0.01 -0.09 0.04 -0.04 3.22 3.13 3nlaA17 ARG 47 HD3 0.01 0.04 0.00 -0.04 3.22 3.23 3nlaA17 ALA 48 H 0.00 0.12 0.14 -0.55 8.40 8.12 3nlaA17 ALA 48 HA 0.00 -0.03 0.63 -0.75 4.34 4.19 3nlaA17 ALA 48 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 3nlaA17 VAL 49 H 0.00 0.33 0.34 -0.55 8.24 8.36 3nlaA17 VAL 49 HA 0.00 0.15 0.88 -0.75 4.13 4.41 3nlaA17 VAL 49 HB 0.00 0.01 0.30 -0.04 2.12 2.40 3nlaA17 VAL 49 HG13 0.00 0.06 -0.02 -0.04 0.97 0.97 3nlaA17 VAL 49 HG23 0.00 0.00 -0.10 -0.04 0.95 0.81 3nlaA17 PRO 50 HA 0.00 -0.02 0.37 -0.51 4.44 4.27 3nlaA17 PRO 50 HB2 0.00 0.02 0.10 -0.04 2.28 2.36 3nlaA17 PRO 50 HB3 0.00 -0.02 0.05 -0.04 2.02 2.01 3nlaA17 PRO 50 HG2 0.00 0.14 -0.10 -0.04 2.03 2.03 3nlaA17 PRO 50 HG3 0.00 0.00 0.02 -0.04 2.03 2.02 3nlaA17 PRO 50 HD2 0.00 0.07 0.22 -0.04 3.68 3.93 3nlaA17 PRO 50 HD3 0.00 0.25 -0.08 -0.04 3.65 3.78 3nlaA17 LEU 51 H 0.00 0.00 0.05 -0.55 8.37 7.87 3nlaA17 LEU 51 HA -0.00 0.31 0.11 -0.75 4.35 4.02 3nlaA17 LEU 51 HB2 0.00 -0.11 0.14 -0.04 1.64 1.62 3nlaA17 LEU 51 HB3 0.00 0.02 -0.02 -0.04 1.64 1.60 3nlaA17 LEU 51 HG -0.00 0.04 0.10 -0.04 1.64 1.74 3nlaA17 LEU 51 HD13 0.00 -0.03 0.05 -0.04 0.93 0.91 3nlaA17 LEU 51 HD23 -0.00 -0.02 0.03 -0.04 0.89 0.86 3nlaA17 GLY 52 H -0.00 0.30 0.29 -0.55 8.43 8.48 3nlaA17 GLY 52 HA2 0.00 0.09 0.27 -0.51 4.01 3.86 3nlaA17 GLY 52 HA3 0.00 -0.11 0.36 -0.51 4.01 3.74 3nlaA17 THR 53 H 0.00 0.29 -0.14 -0.55 8.28 7.89 3nlaA17 THR 53 HA 0.00 0.09 0.62 -0.75 4.39 4.34 3nlaA17 THR 53 HB 0.00 -0.06 0.05 -0.04 4.32 4.27 3nlaA17 THR 53 HG23 0.00 0.02 -0.04 -0.04 1.22 1.16 3nlaA17 THR 54 H 0.00 0.13 0.15 -0.55 8.28 8.01 3nlaA17 THR 54 HA 0.00 0.14 0.50 -0.75 4.39 4.28 3nlaA17 THR 54 HB 0.01 -0.07 -0.04 -0.04 4.32 4.18 3nlaA17 THR 54 HG23 0.01 0.01 -0.07 -0.04 1.22 1.12 3nlaA17 LEU 55 H 0.01 0.42 0.31 -0.55 8.37 8.56 3nlaA17 LEU 55 HA 0.01 0.07 0.51 -0.75 4.35 4.18 3nlaA17 LEU 55 HB2 0.00 0.26 0.28 -0.04 1.64 2.14 3nlaA17 LEU 55 HB3 0.01 -0.23 0.28 -0.04 1.64 1.66 3nlaA17 LEU 55 HG -0.01 -0.02 -0.04 -0.04 1.64 1.53 3nlaA17 LEU 55 HD13 0.00 -0.02 -0.24 -0.04 0.93 0.64 3nlaA17 LEU 55 HD23 -0.00 0.01 -0.08 -0.04 0.89 0.78 3nlaA17 MET 56 H 0.02 0.24 0.20 -0.55 8.47 8.38 3nlaA17 MET 56 HA 0.03 0.18 0.73 -0.75 4.52 4.70 3nlaA17 MET 56 HB2 0.01 0.14 0.04 -0.04 2.15 2.31 3nlaA17 MET 56 HB3 0.02 -0.07 0.15 -0.04 2.03 2.09 3nlaA17 MET 56 HG2 0.02 -0.12 0.02 -0.04 2.63 2.50 3nlaA17 MET 56 HG3 0.02 0.05 0.06 -0.04 2.56 2.64 3nlaA17 MET 56 HE3 0.01 -0.01 0.01 -0.04 2.10 2.07 3nlaA17 PRO 57 HA 0.15 0.10 0.29 -0.51 4.44 4.47 3nlaA17 PRO 57 HB2 0.07 0.03 0.04 -0.04 2.28 2.38 3nlaA17 PRO 57 HB3 0.17 0.01 0.03 -0.04 2.02 2.19 3nlaA17 PRO 57 HG2 0.03 0.03 -0.04 -0.04 2.03 2.01 3nlaA17 PRO 57 HG3 0.05 0.11 0.00 -0.04 2.03 2.15 3nlaA17 PRO 57 HD2 0.03 0.06 0.18 -0.04 3.68 3.91 3nlaA17 PRO 57 HD3 0.04 0.25 0.19 -0.04 3.65 4.09 3nlaA17 ASP 58 H 0.03 -0.03 -0.72 -0.55 8.40 7.13 3nlaA17 ASP 58 HA 0.01 0.14 0.53 -0.75 4.63 4.57 3nlaA17 ASP 58 HB2 0.02 -0.11 0.11 -0.04 2.71 2.68 3nlaA17 ASP 58 HB3 0.01 0.05 0.01 -0.04 2.70 2.73 3nlaA17 MET 59 H 0.02 0.07 -0.03 -0.55 8.47 7.98 3nlaA17 MET 59 HA 0.02 0.15 0.41 -0.75 4.52 4.35 3nlaA17 MET 59 HB2 0.02 0.06 0.25 -0.04 2.15 2.43 3nlaA17 MET 59 HB3 0.01 -0.24 0.21 -0.04 2.03 1.97 3nlaA17 MET 59 HG2 0.01 -0.06 0.00 -0.04 2.63 2.55 3nlaA17 MET 59 HG3 0.01 0.03 0.03 -0.04 2.56 2.59 3nlaA17 MET 59 HE3 0.01 0.01 -0.06 -0.04 2.10 2.02 3nlaA17 VAL 60 H 0.04 0.79 0.04 -0.55 8.24 8.57 3nlaA17 VAL 60 HA 0.04 0.15 0.86 -0.75 4.13 4.42 3nlaA17 VAL 60 HB 0.16 0.10 -0.03 -0.04 2.12 2.30 3nlaA17 VAL 60 HG13 0.11 -0.03 -0.31 -0.04 0.97 0.70 3nlaA17 VAL 60 HG23 0.09 -0.10 -0.47 -0.04 0.95 0.42 3nlaA17 LYS 61 H 0.03 0.51 0.10 -0.55 8.42 8.51 3nlaA17 LYS 61 HA 0.03 0.09 0.46 -0.75 4.32 4.15 3nlaA17 LYS 61 HB2 0.02 -0.10 0.28 -0.04 1.87 2.02 3nlaA17 LYS 61 HB3 0.02 0.02 0.13 -0.04 1.79 1.92 3nlaA17 LYS 61 HG2 0.02 -0.04 -0.18 -0.04 1.46 1.22 3nlaA17 LYS 61 HG3 0.01 0.19 -0.17 -0.04 1.46 1.45 3nlaA17 LYS 61 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.60 3nlaA17 LYS 61 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 3nlaA17 LYS 61 HE2 0.01 0.00 -0.09 -0.04 2.99 2.87 3nlaA17 LYS 61 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 3nlaA17 ASN 62 H 0.02 0.06 0.09 -0.55 8.53 8.16 3nlaA17 ASN 62 HA 0.05 0.06 0.53 -0.75 4.76 4.65 3nlaA17 ASN 62 HB2 0.02 -0.05 0.12 -0.04 2.88 2.93 3nlaA17 ASN 62 HB3 0.01 -0.03 0.23 -0.04 2.79 2.97 3nlaA17 ASN 62 HD21 0.01 -0.04 0.03 -0.04 7.03 6.98 3nlaA17 ASN 62 HD22 0.01 0.00 -0.00 -0.04 7.74 7.71 3nlaA17 TYR 63 H 0.17 0.25 0.09 -0.55 8.29 8.24 3nlaA17 TYR 63 HA 0.00 -0.02 0.18 -0.75 4.56 3.97 3nlaA17 TYR 63 HB2 0.00 0.07 0.13 -0.04 3.06 3.21 3nlaA17 TYR 63 HB3 0.00 0.02 -0.06 -0.04 2.98 2.90 3nlaA17 TYR 63 HD2 0.00 0.11 -0.22 -0.04 7.15 7.01 3nlaA17 TYR 63 HE2 0.00 -0.05 -0.02 -0.04 6.85 6.75 3nlaA17 GLU 64 H -1.15 -0.03 0.03 -0.55 8.60 6.90 3nlaA17 GLU 64 HA -0.11 0.31 0.34 -0.75 4.29 4.07 3nlaA17 GLU 64 HB2 -0.43 0.02 0.06 -0.04 2.09 1.70 3nlaA17 GLU 64 HB3 -0.20 -0.18 0.14 -0.04 1.99 1.70 3nlaA17 GLU 64 HG2 -0.07 0.19 0.06 -0.04 2.34 2.48 3nlaA17 GLU 64 HG3 -0.12 0.02 -0.37 -0.04 2.34 1.83 3nlaA17 ASP 65 H 0.00 0.06 0.08 -0.55 8.40 7.99 3nlaA17 ASP 65 HA 0.04 0.14 0.34 -0.75 4.63 4.40 3nlaA17 ASP 65 HB2 0.03 -0.05 0.14 -0.04 2.71 2.79 3nlaA17 ASP 65 HB3 0.06 -0.09 -0.07 -0.04 2.70 2.56 3nlaA17 GLY 66 H 0.29 -0.10 -0.34 -0.55 8.43 7.72 3nlaA17 GLY 66 HA2 0.11 -0.21 0.09 -0.51 4.01 3.49 3nlaA17 GLY 66 HA3 0.12 0.34 0.25 -0.51 4.01 4.21 3nlaA17 THR 67 H 0.09 -0.03 -0.09 -0.55 8.28 7.70 3nlaA17 THR 67 HA 0.02 0.28 0.59 -0.75 4.39 4.52 3nlaA17 THR 67 HB 0.02 0.01 -0.02 -0.04 4.32 4.29 3nlaA17 THR 67 HG23 0.02 0.03 -0.03 -0.04 1.22 1.20 3nlaA17 THR 68 H -0.00 -0.10 -0.23 -0.55 8.28 7.39 3nlaA17 THR 68 HA -0.01 0.22 0.82 -0.75 4.39 4.67 3nlaA17 THR 68 HB 0.01 -0.05 -0.04 -0.04 4.32 4.20 3nlaA17 THR 68 HG23 -0.06 -0.04 -0.04 -0.04 1.22 1.04 3nlaA17 SER 69 H -0.09 -0.06 -0.17 -0.55 8.46 7.59 3nlaA17 SER 69 HA -0.06 0.08 0.39 -0.75 4.49 4.15 3nlaA17 SER 69 HB2 -0.10 -0.15 -0.49 -0.04 3.95 3.17 3nlaA17 SER 69 HB3 -0.11 -0.03 -0.04 -0.04 3.93 3.72 3nlaA17 PRO 70 HA -0.16 0.14 0.42 -0.51 4.44 4.33 3nlaA17 PRO 70 HB2 -0.80 -0.03 0.12 -0.04 2.28 1.54 3nlaA17 PRO 70 HB3 -0.39 0.13 0.15 -0.04 2.02 1.87 3nlaA17 PRO 70 HG2 -1.40 -0.09 -0.02 -0.04 2.03 0.48 3nlaA17 PRO 70 HG3 -0.84 0.10 0.05 -0.04 2.03 1.31 3nlaA17 PRO 70 HD2 -0.25 -0.18 0.12 -0.04 3.68 3.33 3nlaA17 PRO 70 HD3 -0.24 0.20 0.08 -0.04 3.65 3.65 3nlaA17 GLY 71 H -0.02 0.11 0.17 -0.55 8.43 8.14 3nlaA17 GLY 71 HA2 0.15 0.03 0.23 -0.51 4.01 3.90 3nlaA17 GLY 71 HA3 0.12 0.22 0.45 -0.51 4.01 4.29 3nlaA17 LEU 72 H 0.02 0.02 0.02 -0.55 8.37 7.88 3nlaA17 LEU 72 HA 0.01 0.21 0.68 -0.75 4.35 4.49 3nlaA17 LEU 72 HB2 -0.00 0.01 0.14 -0.04 1.64 1.75 3nlaA17 LEU 72 HB3 -0.01 0.06 0.02 -0.04 1.64 1.67 3nlaA17 LEU 72 HG 0.01 -0.00 0.08 -0.04 1.64 1.69 3nlaA17 LEU 72 HD13 0.00 0.00 0.10 -0.04 0.93 1.00 3nlaA17 LEU 72 HD23 -0.01 0.00 0.08 -0.04 0.89 0.92 3nlaA17 LYS 73 H 0.03 0.37 -0.38 -0.55 8.42 7.88 3nlaA17 LYS 73 HA 0.02 0.17 0.54 -0.75 4.32 4.29 3nlaA17 LYS 73 HB2 0.03 -0.03 -0.07 -0.04 1.87 1.76 3nlaA17 LYS 73 HB3 0.02 0.10 0.01 -0.04 1.79 1.89 3nlaA17 LYS 73 HG2 0.02 0.02 0.01 -0.04 1.46 1.47 3nlaA17 LYS 73 HG3 0.01 -0.01 0.03 -0.04 1.46 1.45 3nlaA17 LYS 73 HD2 0.01 0.04 0.03 -0.04 1.69 1.74 3nlaA17 LYS 73 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.62 3nlaA17 LYS 73 HE2 0.01 0.00 0.02 -0.04 2.99 2.98 3nlaA17 LYS 73 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97