============================================================================= 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 9.669 5.201 -2.102 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3nlaA16 ASN 1 HA 0.00 0.01 0.11 -0.75 4.76 4.12 3nlaA16 ASN 1 HB2 0.00 -0.02 0.03 -0.04 2.88 2.85 3nlaA16 ASN 1 HB3 0.00 -0.02 0.14 -0.04 2.79 2.86 3nlaA16 ASN 1 HD21 0.00 0.01 0.01 -0.04 7.03 7.01 3nlaA16 ASN 1 HD22 0.00 -0.01 0.01 -0.04 7.74 7.70 3nlaA16 LYS 2 H 0.00 0.16 0.06 -0.55 8.42 8.09 3nlaA16 LYS 2 HA 0.00 0.07 0.67 -0.75 4.32 4.31 3nlaA16 LYS 2 HB2 0.00 0.00 0.09 -0.04 1.87 1.93 3nlaA16 LYS 2 HB3 0.00 0.03 -0.11 -0.04 1.79 1.67 3nlaA16 LYS 2 HG2 0.00 0.02 -0.01 -0.04 1.46 1.43 3nlaA16 LYS 2 HG3 0.00 0.01 -0.05 -0.04 1.46 1.38 3nlaA16 LYS 2 HD2 -0.00 0.00 -0.02 -0.04 1.69 1.63 3nlaA16 LYS 2 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.61 3nlaA16 LYS 2 HE2 0.00 0.02 -0.02 -0.04 2.99 2.96 3nlaA16 LYS 2 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 3nlaA16 ALA 3 H -0.00 0.08 0.06 -0.55 8.40 8.00 3nlaA16 ALA 3 HA 0.00 0.00 -0.13 -0.75 4.34 3.46 3nlaA16 ALA 3 HB3 -0.00 -0.06 -0.17 -0.04 1.41 1.14 3nlaA16 SER 4 H 0.00 0.52 0.24 -0.55 8.46 8.67 3nlaA16 SER 4 HA -0.00 -0.00 0.53 -0.75 4.49 4.27 3nlaA16 SER 4 HB2 0.00 0.04 -0.02 -0.04 3.95 3.93 3nlaA16 SER 4 HB3 0.00 0.07 -0.04 -0.04 3.93 3.92 3nlaA16 VAL 5 H -0.00 0.49 0.10 -0.55 8.24 8.28 3nlaA16 VAL 5 HA -0.01 0.27 0.69 -0.75 4.13 4.33 3nlaA16 VAL 5 HB -0.01 0.05 0.24 -0.04 2.12 2.36 3nlaA16 VAL 5 HG13 -0.01 -0.04 -0.12 -0.04 0.97 0.75 3nlaA16 VAL 5 HG23 -0.02 -0.01 -0.28 -0.04 0.95 0.61 3nlaA16 VAL 6 H -0.00 0.42 0.20 -0.55 8.24 8.30 3nlaA16 VAL 6 HA 0.00 0.27 0.81 -0.75 4.13 4.46 3nlaA16 VAL 6 HB -0.00 -0.12 0.04 -0.04 2.12 2.00 3nlaA16 VAL 6 HG13 0.00 0.01 -0.59 -0.04 0.97 0.34 3nlaA16 VAL 6 HG23 0.00 0.02 -0.37 -0.04 0.95 0.56 3nlaA16 ALA 7 H 0.00 0.39 0.06 -0.55 8.40 8.30 3nlaA16 ALA 7 HA -0.00 0.02 0.42 -0.75 4.34 4.02 3nlaA16 ALA 7 HB3 0.00 0.01 0.06 -0.04 1.41 1.45 3nlaA16 ASN 8 H -0.00 0.31 0.38 -0.55 8.53 8.67 3nlaA16 ASN 8 HA -0.00 -0.02 0.67 -0.75 4.76 4.66 3nlaA16 ASN 8 HB2 -0.00 0.11 0.24 -0.04 2.88 3.19 3nlaA16 ASN 8 HB3 -0.00 -0.01 0.10 -0.04 2.79 2.84 3nlaA16 ASN 8 HD21 -0.00 -0.03 0.05 -0.04 7.03 7.00 3nlaA16 ASN 8 HD22 -0.00 -0.02 0.02 -0.04 7.74 7.70 3nlaA16 GLN 9 H -0.00 0.16 0.17 -0.55 8.47 8.25 3nlaA16 GLN 9 HA -0.00 -0.01 0.53 -0.75 4.36 4.13 3nlaA16 GLN 9 HB2 -0.00 -0.03 0.12 -0.04 2.15 2.19 3nlaA16 GLN 9 HB3 -0.00 0.00 0.16 -0.04 2.02 2.15 3nlaA16 GLN 9 HG2 -0.00 0.05 -0.13 -0.04 2.40 2.27 3nlaA16 GLN 9 HG3 -0.00 0.05 -0.05 -0.04 2.39 2.35 3nlaA16 GLN 9 HE21 -0.00 -0.02 0.05 -0.04 6.97 6.95 3nlaA16 GLN 9 HE22 -0.00 -0.03 0.02 -0.04 7.69 7.63 3nlaA16 LEU 10 H 0.00 0.00 0.14 -0.55 8.37 7.97 3nlaA16 LEU 10 HA 0.00 0.31 0.17 -0.75 4.35 4.07 3nlaA16 LEU 10 HB2 0.00 -0.10 0.04 -0.04 1.64 1.54 3nlaA16 LEU 10 HB3 0.00 -0.07 0.10 -0.04 1.64 1.63 3nlaA16 LEU 10 HG 0.00 0.38 0.01 -0.04 1.64 1.99 3nlaA16 LEU 10 HD13 0.00 -0.05 -0.07 -0.04 0.93 0.77 3nlaA16 LEU 10 HD23 0.00 -0.04 -0.35 -0.04 0.89 0.46 3nlaA16 ILE 11 H 0.00 0.44 0.25 -0.55 8.25 8.39 3nlaA16 ILE 11 HA 0.00 0.22 0.87 -0.75 4.18 4.52 3nlaA16 ILE 11 HB 0.00 0.01 -0.03 -0.04 1.89 1.83 3nlaA16 ILE 11 HG12 0.00 0.08 0.06 -0.04 1.49 1.59 3nlaA16 ILE 11 HG13 0.00 -0.07 0.40 -0.04 1.21 1.49 3nlaA16 ILE 11 HG23 -0.00 0.04 -0.33 -0.04 0.93 0.60 3nlaA16 ILE 11 HD13 0.00 -0.02 0.04 -0.04 0.88 0.86 3nlaA16 PRO 12 HA 0.00 -0.02 0.41 -0.51 4.44 4.32 3nlaA16 PRO 12 HB2 0.00 0.03 0.18 -0.04 2.28 2.46 3nlaA16 PRO 12 HB3 0.00 -0.03 0.07 -0.04 2.02 2.02 3nlaA16 PRO 12 HG2 0.00 0.13 0.03 -0.04 2.03 2.15 3nlaA16 PRO 12 HG3 0.00 -0.01 0.04 -0.04 2.03 2.02 3nlaA16 PRO 12 HD2 0.00 0.14 0.11 -0.04 3.68 3.89 3nlaA16 PRO 12 HD3 0.00 0.14 0.01 -0.04 3.65 3.77 3nlaA16 ILE 13 H 0.00 0.58 -0.16 -0.55 8.25 8.12 3nlaA16 ILE 13 HA 0.01 -0.03 0.17 -0.75 4.18 3.57 3nlaA16 ILE 13 HB 0.01 0.16 0.02 -0.04 1.89 2.03 3nlaA16 ILE 13 HG12 0.00 -0.13 -0.75 -0.04 1.49 0.57 3nlaA16 ILE 13 HG13 0.00 0.18 -0.26 -0.04 1.21 1.10 3nlaA16 ILE 13 HG23 0.01 0.03 -0.71 -0.04 0.93 0.22 3nlaA16 ILE 13 HD13 0.00 -0.03 -0.06 -0.04 0.88 0.75 3nlaA16 ASN 14 H 0.01 0.38 0.23 -0.55 8.53 8.59 3nlaA16 ASN 14 HA 0.00 -0.05 0.33 -0.75 4.76 4.29 3nlaA16 ASN 14 HB2 0.00 0.25 -0.35 -0.04 2.88 2.74 3nlaA16 ASN 14 HB3 0.00 -0.05 0.22 -0.04 2.79 2.92 3nlaA16 ASN 14 HD21 0.00 -0.03 0.03 -0.04 7.03 6.99 3nlaA16 ASN 14 HD22 0.00 -0.01 0.04 -0.04 7.74 7.74 3nlaA16 THR 15 H 0.00 -0.05 -0.40 -0.55 8.28 7.28 3nlaA16 THR 15 HA 0.00 0.06 0.57 -0.75 4.39 4.26 3nlaA16 THR 15 HB 0.00 -0.11 -0.16 -0.04 4.32 4.01 3nlaA16 THR 15 HG23 -0.00 -0.02 -0.14 -0.04 1.22 1.02 3nlaA16 ALA 16 H -0.00 0.12 -0.04 -0.55 8.40 7.93 3nlaA16 ALA 16 HA -0.00 0.19 -0.12 -0.75 4.34 3.65 3nlaA16 ALA 16 HB3 -0.00 0.04 -0.03 -0.04 1.41 1.38 3nlaA16 LEU 17 H -0.01 0.60 0.29 -0.55 8.37 8.71 3nlaA16 LEU 17 HA -0.01 0.03 0.48 -0.75 4.35 4.11 3nlaA16 LEU 17 HB2 -0.01 -0.04 0.18 -0.04 1.64 1.72 3nlaA16 LEU 17 HB3 -0.01 -0.01 -0.00 -0.04 1.64 1.58 3nlaA16 LEU 17 HG -0.00 0.23 0.14 -0.04 1.64 1.97 3nlaA16 LEU 17 HD13 -0.01 -0.03 -0.03 -0.04 0.93 0.83 3nlaA16 LEU 17 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.79 3nlaA16 THR 18 H -0.01 0.12 0.15 -0.55 8.28 8.00 3nlaA16 THR 18 HA -0.01 0.17 0.71 -0.75 4.39 4.51 3nlaA16 THR 18 HB -0.01 -0.19 0.12 -0.04 4.32 4.21 3nlaA16 THR 18 HG23 -0.01 0.05 -0.03 -0.04 1.22 1.19 3nlaA16 LEU 19 H -0.01 0.18 0.17 -0.55 8.37 8.16 3nlaA16 LEU 19 HA -0.01 0.16 0.50 -0.75 4.35 4.24 3nlaA16 LEU 19 HB2 -0.01 0.06 0.14 -0.04 1.64 1.78 3nlaA16 LEU 19 HB3 -0.01 -0.07 0.19 -0.04 1.64 1.72 3nlaA16 LEU 19 HG -0.01 0.09 -0.02 -0.04 1.64 1.66 3nlaA16 LEU 19 HD13 -0.01 0.00 0.01 -0.04 0.93 0.90 3nlaA16 LEU 19 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 3nlaA16 ILE 20 H -0.01 0.06 -0.00 -0.55 8.25 7.75 3nlaA16 ILE 20 HA -0.00 0.12 0.37 -0.75 4.18 3.91 3nlaA16 ILE 20 HB -0.00 0.05 0.08 -0.04 1.89 1.97 3nlaA16 ILE 20 HG12 -0.00 0.01 0.01 -0.04 1.49 1.46 3nlaA16 ILE 20 HG13 -0.00 -0.15 -0.11 -0.04 1.21 0.90 3nlaA16 ILE 20 HG23 -0.00 0.01 0.04 -0.04 0.93 0.93 3nlaA16 ILE 20 HD13 -0.00 0.02 -0.13 -0.04 0.88 0.73 3nlaA16 MET 21 H -0.01 0.01 -1.01 -0.55 8.47 6.91 3nlaA16 MET 21 HA -0.00 0.09 0.58 -0.75 4.52 4.43 3nlaA16 MET 21 HB2 -0.01 -0.24 0.05 -0.04 2.15 1.92 3nlaA16 MET 21 HB3 -0.01 0.12 -0.02 -0.04 2.03 2.08 3nlaA16 MET 21 HG2 -0.00 0.05 -0.00 -0.04 2.63 2.63 3nlaA16 MET 21 HG3 -0.00 0.02 0.09 -0.04 2.56 2.63 3nlaA16 MET 21 HE3 -0.00 0.04 -0.07 -0.04 2.10 2.02 3nlaA16 MET 22 H -0.01 0.32 -0.11 -0.55 8.47 8.13 3nlaA16 MET 22 HA -0.00 0.05 0.84 -0.75 4.52 4.65 3nlaA16 MET 22 HB2 -0.01 0.05 0.04 -0.04 2.15 2.19 3nlaA16 MET 22 HB3 -0.01 -0.03 -0.10 -0.04 2.03 1.85 3nlaA16 MET 22 HG2 -0.01 -0.02 -0.57 -0.04 2.63 2.00 3nlaA16 MET 22 HG3 -0.01 0.04 -0.16 -0.04 2.56 2.38 3nlaA16 MET 22 HE3 -0.01 0.01 -0.07 -0.04 2.10 2.00 3nlaA16 LYS 23 H -0.00 0.22 0.11 -0.55 8.42 8.19 3nlaA16 LYS 23 HA -0.00 0.22 0.86 -0.75 4.32 4.65 3nlaA16 LYS 23 HB2 -0.00 0.04 0.06 -0.04 1.87 1.93 3nlaA16 LYS 23 HB3 -0.00 -0.03 0.02 -0.04 1.79 1.73 3nlaA16 LYS 23 HG2 -0.00 0.14 -0.44 -0.04 1.46 1.12 3nlaA16 LYS 23 HG3 -0.00 -0.01 -0.11 -0.04 1.46 1.30 3nlaA16 LYS 23 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.60 3nlaA16 LYS 23 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 3nlaA16 LYS 23 HE2 -0.00 0.09 -0.08 -0.04 2.99 2.95 3nlaA16 LYS 23 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 3nlaA16 ALA 24 H -0.00 0.13 0.06 -0.55 8.40 8.04 3nlaA16 ALA 24 HA -0.00 0.39 0.63 -0.75 4.34 4.60 3nlaA16 ALA 24 HB3 -0.00 -0.01 0.11 -0.04 1.41 1.47 3nlaA16 GLU 25 H -0.00 0.42 -0.01 -0.55 8.60 8.47 3nlaA16 GLU 25 HA -0.00 0.13 0.78 -0.75 4.29 4.45 3nlaA16 GLU 25 HB2 -0.00 0.05 0.01 -0.04 2.09 2.11 3nlaA16 GLU 25 HB3 0.00 -0.10 -0.04 -0.04 1.99 1.81 3nlaA16 GLU 25 HG2 0.00 0.02 -0.00 -0.04 2.34 2.31 3nlaA16 GLU 25 HG3 -0.00 0.01 0.05 -0.04 2.34 2.36 3nlaA16 VAL 26 H 0.00 0.16 0.10 -0.55 8.24 7.95 3nlaA16 VAL 26 HA 0.00 0.17 0.55 -0.75 4.13 4.10 3nlaA16 VAL 26 HB 0.00 -0.01 -0.10 -0.04 2.12 1.98 3nlaA16 VAL 26 HG13 0.00 -0.02 -0.11 -0.04 0.97 0.80 3nlaA16 VAL 26 HG23 0.00 0.02 -0.19 -0.04 0.95 0.74 3nlaA16 VAL 27 H 0.00 -0.07 -0.61 -0.55 8.24 7.02 3nlaA16 VAL 27 HA 0.00 -0.03 0.35 -0.75 4.13 3.70 3nlaA16 VAL 27 HB 0.00 0.04 -0.08 -0.04 2.12 2.04 3nlaA16 VAL 27 HG13 0.00 0.07 -0.02 -0.04 0.97 0.98 3nlaA16 VAL 27 HG23 0.00 -0.03 -0.03 -0.04 0.95 0.85 3nlaA16 THR 28 H 0.00 0.01 0.14 -0.55 8.28 7.89 3nlaA16 THR 28 HA 0.00 0.10 0.30 -0.75 4.39 4.04 3nlaA16 THR 28 HB 0.00 -0.00 0.01 -0.04 4.32 4.29 3nlaA16 THR 28 HG23 0.00 0.02 -0.04 -0.04 1.22 1.17 3nlaA16 PRO 29 HA 0.01 0.04 0.32 -0.51 4.44 4.30 3nlaA16 PRO 29 HB2 0.01 0.07 -0.05 -0.04 2.28 2.26 3nlaA16 PRO 29 HB3 0.01 0.02 0.08 -0.04 2.02 2.08 3nlaA16 PRO 29 HG2 0.01 0.02 -0.08 -0.04 2.03 1.94 3nlaA16 PRO 29 HG3 0.01 0.02 0.03 -0.04 2.03 2.05 3nlaA16 PRO 29 HD2 0.01 0.08 0.23 -0.04 3.68 3.96 3nlaA16 PRO 29 HD3 0.01 0.08 0.20 -0.04 3.65 3.90 3nlaA16 MET 30 H 0.01 0.09 0.07 -0.55 8.47 8.09 3nlaA16 MET 30 HA 0.01 0.15 0.49 -0.75 4.52 4.41 3nlaA16 MET 30 HB2 0.01 -0.07 0.23 -0.04 2.15 2.27 3nlaA16 MET 30 HB3 0.01 0.07 0.13 -0.04 2.03 2.20 3nlaA16 MET 30 HG2 0.01 -0.09 -0.03 -0.04 2.63 2.48 3nlaA16 MET 30 HG3 0.01 -0.03 0.04 -0.04 2.56 2.54 3nlaA16 MET 30 HE3 0.00 -0.03 -0.02 -0.04 2.10 2.02 3nlaA16 GLY 31 H 0.01 0.34 0.12 -0.55 8.43 8.35 3nlaA16 GLY 31 HA2 0.02 0.04 0.31 -0.51 4.01 3.87 3nlaA16 GLY 31 HA3 0.02 -0.03 0.34 -0.51 4.01 3.83 3nlaA16 ILE 32 H 0.02 0.30 0.27 -0.55 8.25 8.29 3nlaA16 ILE 32 HA 0.02 0.11 0.57 -0.75 4.18 4.12 3nlaA16 ILE 32 HB -0.03 -0.05 0.11 -0.04 1.89 1.88 3nlaA16 ILE 32 HG12 0.07 0.00 0.02 -0.04 1.49 1.54 3nlaA16 ILE 32 HG13 0.03 0.22 0.09 -0.04 1.21 1.51 3nlaA16 ILE 32 HG23 -0.06 0.00 0.03 -0.04 0.93 0.86 3nlaA16 ILE 32 HD13 -0.01 -0.02 -0.12 -0.04 0.88 0.69 3nlaA16 PRO 33 HA -0.00 0.16 0.42 -0.51 4.44 4.50 3nlaA16 PRO 33 HB2 -0.00 -0.07 0.03 -0.04 2.28 2.19 3nlaA16 PRO 33 HB3 0.00 0.13 0.07 -0.04 2.02 2.18 3nlaA16 PRO 33 HG2 -0.01 -0.10 0.04 -0.04 2.03 1.93 3nlaA16 PRO 33 HG3 0.00 0.10 0.07 -0.04 2.03 2.16 3nlaA16 PRO 33 HD2 0.00 0.04 0.23 -0.04 3.68 3.91 3nlaA16 PRO 33 HD3 0.01 0.31 0.25 -0.04 3.65 4.18 3nlaA16 ALA 34 H -0.01 0.28 0.05 -0.55 8.40 8.18 3nlaA16 ALA 34 HA -0.02 0.15 0.54 -0.75 4.34 4.25 3nlaA16 ALA 34 HB3 -0.01 0.04 0.06 -0.04 1.41 1.46 3nlaA16 GLU 35 H -0.02 0.24 -0.69 -0.55 8.60 7.58 3nlaA16 GLU 35 HA -0.01 0.13 0.48 -0.75 4.29 4.13 3nlaA16 GLU 35 HB2 -0.01 -0.01 0.01 -0.04 2.09 2.04 3nlaA16 GLU 35 HB3 -0.01 0.04 -0.08 -0.04 1.99 1.90 3nlaA16 GLU 35 HG2 -0.01 0.01 0.07 -0.04 2.34 2.37 3nlaA16 GLU 35 HG3 -0.00 0.02 0.00 -0.04 2.34 2.32 3nlaA16 GLU 36 H -0.03 0.17 -0.26 -0.55 8.60 7.93 3nlaA16 GLU 36 HA -0.02 0.25 0.73 -0.75 4.29 4.49 3nlaA16 GLU 36 HB2 -0.06 0.07 0.04 -0.04 2.09 2.10 3nlaA16 GLU 36 HB3 -0.05 -0.10 0.14 -0.04 1.99 1.95 3nlaA16 GLU 36 HG2 -0.03 -0.02 -0.28 -0.04 2.34 1.97 3nlaA16 GLU 36 HG3 -0.05 0.05 -0.05 -0.04 2.34 2.25 3nlaA16 ILE 37 H -0.02 0.35 -0.58 -0.55 8.25 7.46 3nlaA16 ILE 37 HA -0.02 0.01 0.31 -0.75 4.18 3.73 3nlaA16 ILE 37 HB -0.01 0.07 0.09 -0.04 1.89 2.00 3nlaA16 ILE 37 HG12 -0.01 0.03 0.05 -0.04 1.49 1.51 3nlaA16 ILE 37 HG13 -0.01 -0.04 0.04 -0.04 1.21 1.16 3nlaA16 ILE 37 HG23 -0.01 -0.01 -0.15 -0.04 0.93 0.71 3nlaA16 ILE 37 HD13 -0.02 -0.03 0.00 -0.04 0.88 0.79 3nlaA16 PRO 38 HA -0.01 0.10 0.43 -0.51 4.44 4.44 3nlaA16 PRO 38 HB2 -0.01 0.06 -0.01 -0.04 2.28 2.28 3nlaA16 PRO 38 HB3 -0.01 0.01 0.06 -0.04 2.02 2.04 3nlaA16 PRO 38 HG2 -0.01 0.05 -0.06 -0.04 2.03 1.97 3nlaA16 PRO 38 HG3 -0.01 0.05 0.02 -0.04 2.03 2.05 3nlaA16 PRO 38 HD2 -0.02 -0.04 -0.26 -0.04 3.68 3.33 3nlaA16 PRO 38 HD3 -0.01 0.13 0.05 -0.04 3.65 3.78 3nlaA16 ASN 39 H -0.02 0.24 -0.60 -0.55 8.53 7.60 3nlaA16 ASN 39 HA -0.02 0.18 0.71 -0.75 4.76 4.87 3nlaA16 ASN 39 HB2 -0.03 -0.11 0.10 -0.04 2.88 2.81 3nlaA16 ASN 39 HB3 -0.05 -0.06 -0.01 -0.04 2.79 2.63 3nlaA16 ASN 39 HD21 -0.01 -0.04 -0.15 -0.04 7.03 6.78 3nlaA16 ASN 39 HD22 -0.01 0.01 -0.03 -0.04 7.74 7.66 3nlaA16 LEU 40 H -0.04 0.80 0.09 -0.55 8.37 8.67 3nlaA16 LEU 40 HA -0.06 0.06 0.49 -0.75 4.35 4.08 3nlaA16 LEU 40 HB2 -0.04 0.05 0.00 -0.04 1.64 1.61 3nlaA16 LEU 40 HB3 -0.04 -0.01 -0.10 -0.04 1.64 1.45 3nlaA16 LEU 40 HG -0.07 -0.00 -0.09 -0.04 1.64 1.44 3nlaA16 LEU 40 HD13 -0.11 0.01 -0.05 -0.04 0.93 0.74 3nlaA16 LEU 40 HD23 -0.10 0.02 -0.12 -0.04 0.89 0.66 3nlaA16 VAL 41 H -0.02 0.36 0.00 -0.55 8.24 8.02 3nlaA16 VAL 41 HA -0.02 0.11 0.43 -0.75 4.13 3.89 3nlaA16 VAL 41 HB -0.01 0.09 0.14 -0.04 2.12 2.30 3nlaA16 VAL 41 HG13 -0.01 -0.03 -0.05 -0.04 0.97 0.83 3nlaA16 VAL 41 HG23 -0.01 -0.04 0.03 -0.04 0.95 0.88 3nlaA16 GLY 42 H -0.01 0.82 0.37 -0.55 8.43 9.05 3nlaA16 GLY 42 HA2 -0.01 -0.13 0.14 -0.51 4.01 3.50 3nlaA16 GLY 42 HA3 -0.01 0.18 0.82 -0.51 4.01 4.49 3nlaA16 MET 43 H -0.02 0.31 0.29 -0.55 8.47 8.50 3nlaA16 MET 43 HA -0.01 0.11 0.61 -0.75 4.52 4.48 3nlaA16 MET 43 HB2 -0.04 0.14 0.15 -0.04 2.15 2.36 3nlaA16 MET 43 HB3 -0.03 -0.12 0.17 -0.04 2.03 2.01 3nlaA16 MET 43 HG2 -0.01 -0.03 -0.33 -0.04 2.63 2.22 3nlaA16 MET 43 HG3 -0.02 0.15 -0.00 -0.04 2.56 2.65 3nlaA16 MET 43 HE3 -0.17 0.07 -0.14 -0.04 2.10 1.82 3nlaA16 GLN 44 H 0.00 0.21 0.19 -0.55 8.47 8.32 3nlaA16 GLN 44 HA 0.00 0.17 0.62 -0.75 4.36 4.39 3nlaA16 GLN 44 HB2 0.00 0.07 0.08 -0.04 2.15 2.26 3nlaA16 GLN 44 HB3 0.01 -0.00 -0.07 -0.04 2.02 1.91 3nlaA16 GLN 44 HG2 0.00 -0.03 -0.09 -0.04 2.40 2.25 3nlaA16 GLN 44 HG3 0.00 -0.04 -0.38 -0.04 2.39 1.93 3nlaA16 GLN 44 HE21 0.00 0.02 -0.18 -0.04 6.97 6.77 3nlaA16 GLN 44 HE22 0.00 0.03 -0.07 -0.04 7.69 7.62 3nlaA16 VAL 45 H 0.01 0.09 0.15 -0.55 8.24 7.94 3nlaA16 VAL 45 HA 0.02 0.16 1.06 -0.75 4.13 4.61 3nlaA16 VAL 45 HB 0.02 0.19 0.21 -0.04 2.12 2.49 3nlaA16 VAL 45 HG13 0.01 0.03 -0.29 -0.04 0.97 0.67 3nlaA16 VAL 45 HG23 0.01 -0.02 -0.02 -0.04 0.95 0.87 3nlaA16 ASN 46 H 0.02 0.39 0.28 -0.55 8.53 8.67 3nlaA16 ASN 46 HA 0.01 0.14 0.87 -0.75 4.76 5.02 3nlaA16 ASN 46 HB2 0.01 -0.07 0.04 -0.04 2.88 2.82 3nlaA16 ASN 46 HB3 0.01 0.06 0.03 -0.04 2.79 2.85 3nlaA16 ASN 46 HD21 0.01 -0.00 0.02 -0.04 7.03 7.01 3nlaA16 ASN 46 HD22 0.01 0.01 0.03 -0.04 7.74 7.74 3nlaA16 ARG 47 H 0.01 0.14 0.07 -0.55 8.46 8.13 3nlaA16 ARG 47 HA 0.01 0.16 0.95 -0.75 4.34 4.71 3nlaA16 ARG 47 HB2 0.01 -0.13 0.21 -0.04 1.90 1.95 3nlaA16 ARG 47 HB3 0.01 0.11 0.01 -0.04 1.80 1.89 3nlaA16 ARG 47 HG2 0.01 0.06 -0.26 -0.04 1.67 1.44 3nlaA16 ARG 47 HG3 0.01 0.09 -0.05 -0.04 1.67 1.68 3nlaA16 ARG 47 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.16 3nlaA16 ARG 47 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.15 3nlaA16 ALA 48 H 0.01 0.11 0.08 -0.55 8.40 8.05 3nlaA16 ALA 48 HA 0.00 0.02 0.42 -0.75 4.34 4.03 3nlaA16 ALA 48 HB3 0.00 0.00 0.03 -0.04 1.41 1.41 3nlaA16 VAL 49 H 0.00 0.36 0.30 -0.55 8.24 8.35 3nlaA16 VAL 49 HA 0.01 0.17 0.95 -0.75 4.13 4.51 3nlaA16 VAL 49 HB 0.00 -0.08 0.23 -0.04 2.12 2.24 3nlaA16 VAL 49 HG13 0.01 -0.00 0.01 -0.04 0.97 0.94 3nlaA16 VAL 49 HG23 0.01 -0.01 -0.04 -0.04 0.95 0.87 3nlaA16 PRO 50 HA 0.00 0.02 0.37 -0.51 4.44 4.32 3nlaA16 PRO 50 HB2 0.00 0.10 0.09 -0.04 2.28 2.43 3nlaA16 PRO 50 HB3 0.00 -0.02 0.09 -0.04 2.02 2.05 3nlaA16 PRO 50 HG2 0.00 0.10 -0.06 -0.04 2.03 2.03 3nlaA16 PRO 50 HG3 0.00 0.01 0.04 -0.04 2.03 2.05 3nlaA16 PRO 50 HD2 0.01 0.09 0.20 -0.04 3.68 3.94 3nlaA16 PRO 50 HD3 0.00 0.16 0.12 -0.04 3.65 3.89 3nlaA16 LEU 51 H 0.00 0.01 0.12 -0.55 8.37 7.96 3nlaA16 LEU 51 HA 0.00 0.24 0.36 -0.75 4.35 4.20 3nlaA16 LEU 51 HB2 0.00 -0.12 0.18 -0.04 1.64 1.66 3nlaA16 LEU 51 HB3 0.00 0.00 0.03 -0.04 1.64 1.64 3nlaA16 LEU 51 HG 0.00 0.07 0.29 -0.04 1.64 1.95 3nlaA16 LEU 51 HD13 0.00 -0.04 0.09 -0.04 0.93 0.94 3nlaA16 LEU 51 HD23 0.00 -0.05 0.02 -0.04 0.89 0.82 3nlaA16 GLY 52 H 0.00 0.29 0.51 -0.55 8.43 8.68 3nlaA16 GLY 52 HA2 0.00 -0.01 0.08 -0.51 4.01 3.57 3nlaA16 GLY 52 HA3 0.00 -0.11 0.32 -0.51 4.01 3.71 3nlaA16 THR 53 H 0.00 0.54 -0.31 -0.55 8.28 7.96 3nlaA16 THR 53 HA 0.00 0.07 0.58 -0.75 4.39 4.29 3nlaA16 THR 53 HB 0.00 -0.07 -0.01 -0.04 4.32 4.21 3nlaA16 THR 53 HG23 0.01 -0.04 -0.01 -0.04 1.22 1.14 3nlaA16 THR 54 H 0.01 0.13 0.11 -0.55 8.28 7.98 3nlaA16 THR 54 HA 0.01 0.13 0.47 -0.75 4.39 4.24 3nlaA16 THR 54 HB 0.01 -0.08 0.07 -0.04 4.32 4.28 3nlaA16 THR 54 HG23 0.01 -0.03 -0.23 -0.04 1.22 0.93 3nlaA16 LEU 55 H 0.01 0.71 0.38 -0.55 8.37 8.92 3nlaA16 LEU 55 HA 0.01 0.02 0.41 -0.75 4.35 4.04 3nlaA16 LEU 55 HB2 -0.00 0.27 0.32 -0.04 1.64 2.18 3nlaA16 LEU 55 HB3 0.00 -0.31 0.34 -0.04 1.64 1.63 3nlaA16 LEU 55 HG -0.03 -0.00 0.00 -0.04 1.64 1.57 3nlaA16 LEU 55 HD13 -0.01 -0.00 -0.20 -0.04 0.93 0.68 3nlaA16 LEU 55 HD23 -0.01 0.00 -0.06 -0.04 0.89 0.79 3nlaA16 MET 56 H 0.03 0.23 0.32 -0.55 8.47 8.50 3nlaA16 MET 56 HA 0.05 0.21 0.80 -0.75 4.52 4.83 3nlaA16 MET 56 HB2 0.03 -0.11 0.15 -0.04 2.15 2.18 3nlaA16 MET 56 HB3 0.03 -0.02 0.09 -0.04 2.03 2.09 3nlaA16 MET 56 HG2 0.02 -0.02 -0.41 -0.04 2.63 2.17 3nlaA16 MET 56 HG3 0.02 0.18 0.10 -0.04 2.56 2.82 3nlaA16 MET 56 HE3 0.01 0.00 -0.09 -0.04 2.10 1.99 3nlaA16 PRO 57 HA 0.29 0.13 0.41 -0.51 4.44 4.75 3nlaA16 PRO 57 HB2 -0.09 0.06 0.08 -0.04 2.28 2.28 3nlaA16 PRO 57 HB3 0.21 0.04 0.10 -0.04 2.02 2.32 3nlaA16 PRO 57 HG2 0.00 0.04 -0.01 -0.04 2.03 2.02 3nlaA16 PRO 57 HG3 0.05 0.07 0.06 -0.04 2.03 2.17 3nlaA16 PRO 57 HD2 0.04 0.08 0.20 -0.04 3.68 3.97 3nlaA16 PRO 57 HD3 0.09 0.25 0.22 -0.04 3.65 4.16 3nlaA16 ASP 58 H 0.04 0.03 -0.64 -0.55 8.40 7.28 3nlaA16 ASP 58 HA 0.00 0.17 0.52 -0.75 4.63 4.57 3nlaA16 ASP 58 HB2 0.01 -0.01 0.03 -0.04 2.71 2.70 3nlaA16 ASP 58 HB3 0.02 0.03 -0.02 -0.04 2.70 2.68 3nlaA16 MET 59 H 0.04 0.21 -0.13 -0.55 8.47 8.04 3nlaA16 MET 59 HA 0.02 0.13 0.67 -0.75 4.52 4.59 3nlaA16 MET 59 HB2 0.03 0.08 0.07 -0.04 2.15 2.28 3nlaA16 MET 59 HB3 0.02 0.04 0.21 -0.04 2.03 2.25 3nlaA16 MET 59 HG2 0.01 0.05 -0.04 -0.04 2.63 2.62 3nlaA16 MET 59 HG3 0.02 -0.18 -0.15 -0.04 2.56 2.21 3nlaA16 MET 59 HE3 0.01 -0.01 0.03 -0.04 2.10 2.10 3nlaA16 VAL 60 H 0.07 0.15 -0.66 -0.55 8.24 7.25 3nlaA16 VAL 60 HA 0.05 0.17 0.83 -0.75 4.13 4.43 3nlaA16 VAL 60 HB 0.23 -0.00 0.08 -0.04 2.12 2.39 3nlaA16 VAL 60 HG13 0.07 0.00 -0.29 -0.04 0.97 0.71 3nlaA16 VAL 60 HG23 0.05 0.07 -0.16 -0.04 0.95 0.86 3nlaA16 LYS 61 H 0.04 0.12 -0.09 -0.55 8.42 7.94 3nlaA16 LYS 61 HA 0.03 0.10 0.35 -0.75 4.32 4.04 3nlaA16 LYS 61 HB2 0.02 0.03 0.05 -0.04 1.87 1.92 3nlaA16 LYS 61 HB3 0.02 -0.02 0.07 -0.04 1.79 1.82 3nlaA16 LYS 61 HG2 0.03 -0.06 0.06 -0.04 1.46 1.45 3nlaA16 LYS 61 HG3 0.03 0.09 -0.22 -0.04 1.46 1.32 3nlaA16 LYS 61 HD2 0.01 0.01 -0.04 -0.04 1.69 1.64 3nlaA16 LYS 61 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.59 3nlaA16 LYS 61 HE2 0.01 -0.00 -0.13 -0.04 2.99 2.83 3nlaA16 LYS 61 HE3 0.01 0.02 -0.06 -0.04 2.99 2.92 3nlaA16 ASN 62 H 0.05 0.09 -0.28 -0.55 8.53 7.85 3nlaA16 ASN 62 HA 0.06 0.12 0.71 -0.75 4.76 4.90 3nlaA16 ASN 62 HB2 0.03 0.09 0.13 -0.04 2.88 3.08 3nlaA16 ASN 62 HB3 0.03 -0.07 0.02 -0.04 2.79 2.73 3nlaA16 ASN 62 HD21 0.02 0.24 0.13 -0.04 7.03 7.38 3nlaA16 ASN 62 HD22 0.03 0.08 0.07 -0.04 7.74 7.88 3nlaA16 TYR 63 H 0.20 0.23 -0.19 -0.55 8.29 7.98 3nlaA16 TYR 63 HA 0.00 -0.02 0.23 -0.75 4.56 4.01 3nlaA16 TYR 63 HB2 0.00 0.03 0.12 -0.04 3.06 3.17 3nlaA16 TYR 63 HB3 0.00 0.11 -0.09 -0.04 2.98 2.96 3nlaA16 TYR 63 HD2 0.00 0.09 -0.00 -0.04 7.15 7.20 3nlaA16 TYR 63 HE2 0.00 -0.05 -0.01 -0.04 6.85 6.75 3nlaA16 GLU 64 H -0.54 -0.01 0.01 -0.55 8.60 7.51 3nlaA16 GLU 64 HA -0.05 0.28 0.62 -0.75 4.29 4.39 3nlaA16 GLU 64 HB2 -0.10 -0.18 0.06 -0.04 2.09 1.83 3nlaA16 GLU 64 HB3 -0.15 0.12 -0.05 -0.04 1.99 1.87 3nlaA16 GLU 64 HG2 -0.23 -0.03 -0.08 -0.04 2.34 1.97 3nlaA16 GLU 64 HG3 -0.55 -0.03 -0.00 -0.04 2.34 1.72 3nlaA16 ASP 65 H -0.04 0.12 0.03 -0.55 8.40 7.96 3nlaA16 ASP 65 HA 0.01 0.09 0.32 -0.75 4.63 4.29 3nlaA16 ASP 65 HB2 -0.01 0.01 0.15 -0.04 2.71 2.82 3nlaA16 ASP 65 HB3 -0.01 -0.04 0.20 -0.04 2.70 2.81 3nlaA16 GLY 66 H 0.07 0.52 0.32 -0.55 8.43 8.80 3nlaA16 GLY 66 HA2 0.09 0.10 0.92 -0.51 4.01 4.61 3nlaA16 GLY 66 HA3 0.20 -0.01 0.28 -0.51 4.01 3.98 3nlaA16 THR 67 H 0.04 0.19 0.03 -0.55 8.28 7.99 3nlaA16 THR 67 HA 0.03 0.20 0.56 -0.75 4.39 4.42 3nlaA16 THR 67 HB 0.02 0.01 0.10 -0.04 4.32 4.41 3nlaA16 THR 67 HG23 0.01 0.01 0.04 -0.04 1.22 1.24 3nlaA16 THR 68 H 0.04 0.11 -0.68 -0.55 8.28 7.19 3nlaA16 THR 68 HA 0.00 0.18 0.80 -0.75 4.39 4.62 3nlaA16 THR 68 HB -0.00 -0.00 0.01 -0.04 4.32 4.29 3nlaA16 THR 68 HG23 -0.02 0.00 0.03 -0.04 1.22 1.19 3nlaA16 SER 69 H 0.01 0.15 -0.07 -0.55 8.46 8.00 3nlaA16 SER 69 HA -0.01 0.04 0.42 -0.75 4.49 4.18 3nlaA16 SER 69 HB2 -0.06 -0.12 -0.44 -0.04 3.95 3.29 3nlaA16 SER 69 HB3 -0.05 -0.02 -0.00 -0.04 3.93 3.81 3nlaA16 PRO 70 HA 0.01 0.08 0.52 -0.51 4.44 4.54 3nlaA16 PRO 70 HB2 0.16 0.05 0.02 -0.04 2.28 2.47 3nlaA16 PRO 70 HB3 -0.04 0.08 0.16 -0.04 2.02 2.19 3nlaA16 PRO 70 HG2 0.12 0.02 0.10 -0.04 2.03 2.23 3nlaA16 PRO 70 HG3 -0.43 0.06 0.09 -0.04 2.03 1.70 3nlaA16 PRO 70 HD2 -0.03 -0.16 0.18 -0.04 3.68 3.63 3nlaA16 PRO 70 HD3 -0.12 0.16 0.12 -0.04 3.65 3.77 3nlaA16 GLY 71 H 0.04 0.16 0.09 -0.55 8.43 8.17 3nlaA16 GLY 71 HA2 0.05 0.08 0.28 -0.51 4.01 3.91 3nlaA16 GLY 71 HA3 0.03 0.11 0.47 -0.51 4.01 4.12 3nlaA16 LEU 72 H 0.02 0.17 0.10 -0.55 8.37 8.11 3nlaA16 LEU 72 HA 0.01 0.06 0.58 -0.75 4.35 4.25 3nlaA16 LEU 72 HB2 0.01 -0.00 0.19 -0.04 1.64 1.79 3nlaA16 LEU 72 HB3 0.01 0.05 0.01 -0.04 1.64 1.67 3nlaA16 LEU 72 HG 0.01 -0.01 0.01 -0.04 1.64 1.61 3nlaA16 LEU 72 HD13 0.01 0.01 0.03 -0.04 0.93 0.93 3nlaA16 LEU 72 HD23 0.01 -0.03 -0.12 -0.04 0.89 0.70 3nlaA16 LYS 73 H 0.01 0.12 0.12 -0.55 8.42 8.12 3nlaA16 LYS 73 HA 0.02 0.17 0.39 -0.75 4.32 4.15 3nlaA16 LYS 73 HB2 0.01 0.01 0.06 -0.04 1.87 1.91 3nlaA16 LYS 73 HB3 0.01 0.09 0.05 -0.04 1.79 1.91 3nlaA16 LYS 73 HG2 0.01 -0.03 0.12 -0.04 1.46 1.52 3nlaA16 LYS 73 HG3 0.01 -0.01 0.06 -0.04 1.46 1.47 3nlaA16 LYS 73 HD2 0.01 0.01 0.03 -0.04 1.69 1.70 3nlaA16 LYS 73 HD3 0.01 0.04 0.04 -0.04 1.68 1.73 3nlaA16 LYS 73 HE2 0.00 -0.00 0.03 -0.04 2.99 2.98 3nlaA16 LYS 73 HE3 0.00 -0.02 0.02 -0.04 2.99 2.96