============================================================================= 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 12.057 4.479 0.392 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3nlaA12 ASN 1 HA 0.00 0.02 0.11 -0.75 4.76 4.14 3nlaA12 ASN 1 HB2 0.00 -0.03 0.03 -0.04 2.88 2.84 3nlaA12 ASN 1 HB3 0.00 -0.02 0.14 -0.04 2.79 2.87 3nlaA12 ASN 1 HD21 0.00 -0.02 0.02 -0.04 7.03 6.99 3nlaA12 ASN 1 HD22 0.00 -0.00 0.02 -0.04 7.74 7.72 3nlaA12 LYS 2 H 0.00 0.14 0.05 -0.55 8.42 8.06 3nlaA12 LYS 2 HA 0.00 -0.01 0.42 -0.75 4.32 3.98 3nlaA12 LYS 2 HB2 0.00 0.02 0.13 -0.04 1.87 1.98 3nlaA12 LYS 2 HB3 0.00 -0.01 -0.11 -0.04 1.79 1.63 3nlaA12 LYS 2 HG2 0.00 -0.03 0.01 -0.04 1.46 1.39 3nlaA12 LYS 2 HG3 0.00 0.02 0.02 -0.04 1.46 1.46 3nlaA12 LYS 2 HD2 0.00 0.02 -0.01 -0.04 1.69 1.66 3nlaA12 LYS 2 HD3 0.00 -0.03 -0.00 -0.04 1.68 1.61 3nlaA12 LYS 2 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 3nlaA12 LYS 2 HE3 0.00 0.02 0.01 -0.04 2.99 2.97 3nlaA12 ALA 3 H 0.00 0.08 0.11 -0.55 8.40 8.04 3nlaA12 ALA 3 HA 0.00 0.07 0.25 -0.75 4.34 3.91 3nlaA12 ALA 3 HB3 0.00 -0.00 -0.06 -0.04 1.41 1.30 3nlaA12 SER 4 H 0.00 0.46 0.23 -0.55 8.46 8.60 3nlaA12 SER 4 HA 0.00 0.04 0.57 -0.75 4.49 4.36 3nlaA12 SER 4 HB2 0.00 0.09 0.01 -0.04 3.95 4.01 3nlaA12 SER 4 HB3 0.01 -0.20 -0.01 -0.04 3.93 3.69 3nlaA12 VAL 5 H 0.00 0.51 0.26 -0.55 8.24 8.46 3nlaA12 VAL 5 HA 0.00 0.23 0.58 -0.75 4.13 4.18 3nlaA12 VAL 5 HB 0.00 0.06 0.19 -0.04 2.12 2.33 3nlaA12 VAL 5 HG13 -0.00 -0.00 -0.24 -0.04 0.97 0.69 3nlaA12 VAL 5 HG23 0.00 -0.03 -0.26 -0.04 0.95 0.62 3nlaA12 VAL 6 H 0.00 0.60 0.28 -0.55 8.24 8.57 3nlaA12 VAL 6 HA 0.00 0.31 0.59 -0.75 4.13 4.28 3nlaA12 VAL 6 HB 0.00 -0.08 0.00 -0.04 2.12 2.00 3nlaA12 VAL 6 HG13 0.00 -0.01 -0.65 -0.04 0.97 0.27 3nlaA12 VAL 6 HG23 0.00 0.03 -0.43 -0.04 0.95 0.51 3nlaA12 ALA 7 H -0.00 0.51 0.04 -0.55 8.40 8.40 3nlaA12 ALA 7 HA -0.00 0.08 0.52 -0.75 4.34 4.18 3nlaA12 ALA 7 HB3 -0.00 0.06 0.11 -0.04 1.41 1.54 3nlaA12 ASN 8 H -0.00 0.14 0.22 -0.55 8.53 8.34 3nlaA12 ASN 8 HA -0.00 0.03 0.70 -0.75 4.76 4.73 3nlaA12 ASN 8 HB2 -0.00 0.04 0.22 -0.04 2.88 3.10 3nlaA12 ASN 8 HB3 -0.00 -0.04 0.16 -0.04 2.79 2.87 3nlaA12 ASN 8 HD21 -0.00 0.15 -0.08 -0.04 7.03 7.06 3nlaA12 ASN 8 HD22 -0.00 -0.02 -0.01 -0.04 7.74 7.66 3nlaA12 GLN 9 H -0.00 0.05 0.14 -0.55 8.47 8.12 3nlaA12 GLN 9 HA -0.00 -0.02 0.40 -0.75 4.36 3.98 3nlaA12 GLN 9 HB2 -0.00 0.04 0.05 -0.04 2.15 2.20 3nlaA12 GLN 9 HB3 -0.00 -0.04 0.14 -0.04 2.02 2.08 3nlaA12 GLN 9 HG2 -0.00 -0.07 0.06 -0.04 2.40 2.34 3nlaA12 GLN 9 HG3 -0.00 0.13 -0.42 -0.04 2.39 2.06 3nlaA12 GLN 9 HE21 -0.00 0.00 -0.01 -0.04 6.97 6.92 3nlaA12 GLN 9 HE22 -0.00 -0.03 -0.03 -0.04 7.69 7.59 3nlaA12 LEU 10 H -0.00 0.01 0.15 -0.55 8.37 7.97 3nlaA12 LEU 10 HA -0.00 0.21 0.14 -0.75 4.35 3.94 3nlaA12 LEU 10 HB2 -0.00 -0.08 0.10 -0.04 1.64 1.61 3nlaA12 LEU 10 HB3 -0.00 -0.07 0.17 -0.04 1.64 1.70 3nlaA12 LEU 10 HG -0.00 0.26 -0.08 -0.04 1.64 1.78 3nlaA12 LEU 10 HD13 -0.00 -0.03 -0.02 -0.04 0.93 0.84 3nlaA12 LEU 10 HD23 -0.00 -0.03 -0.26 -0.04 0.89 0.55 3nlaA12 ILE 11 H -0.00 0.66 0.32 -0.55 8.25 8.68 3nlaA12 ILE 11 HA -0.00 0.09 0.91 -0.75 4.18 4.42 3nlaA12 ILE 11 HB -0.01 0.03 -0.01 -0.04 1.89 1.86 3nlaA12 ILE 11 HG12 -0.01 0.17 0.05 -0.04 1.49 1.67 3nlaA12 ILE 11 HG13 -0.01 0.05 0.22 -0.04 1.21 1.43 3nlaA12 ILE 11 HG23 -0.01 -0.03 -0.23 -0.04 0.93 0.62 3nlaA12 ILE 11 HD13 -0.01 -0.03 -0.01 -0.04 0.88 0.79 3nlaA12 PRO 12 HA -0.00 0.01 0.42 -0.51 4.44 4.36 3nlaA12 PRO 12 HB2 -0.01 -0.05 0.15 -0.04 2.28 2.33 3nlaA12 PRO 12 HB3 -0.00 -0.00 0.09 -0.04 2.02 2.07 3nlaA12 PRO 12 HG2 -0.01 0.13 -0.04 -0.04 2.03 2.08 3nlaA12 PRO 12 HG3 -0.00 0.01 0.04 -0.04 2.03 2.04 3nlaA12 PRO 12 HD2 -0.01 0.10 0.15 -0.04 3.68 3.88 3nlaA12 PRO 12 HD3 -0.00 0.15 0.16 -0.04 3.65 3.91 3nlaA12 ILE 13 H -0.01 0.04 0.03 -0.55 8.25 7.77 3nlaA12 ILE 13 HA -0.01 0.26 0.50 -0.75 4.18 4.18 3nlaA12 ILE 13 HB -0.01 0.01 -0.12 -0.04 1.89 1.74 3nlaA12 ILE 13 HG12 -0.01 0.09 -1.05 -0.04 1.49 0.49 3nlaA12 ILE 13 HG13 -0.01 -0.11 -0.08 -0.04 1.21 0.97 3nlaA12 ILE 13 HG23 -0.01 0.09 -0.56 -0.04 0.93 0.41 3nlaA12 ILE 13 HD13 -0.00 -0.01 -0.07 -0.04 0.88 0.76 3nlaA12 ASN 14 H -0.02 0.45 0.07 -0.55 8.53 8.49 3nlaA12 ASN 14 HA -0.02 0.01 0.34 -0.75 4.76 4.34 3nlaA12 ASN 14 HB2 -0.01 -0.02 0.14 -0.04 2.88 2.95 3nlaA12 ASN 14 HB3 -0.01 -0.01 -0.07 -0.04 2.79 2.66 3nlaA12 ASN 14 HD21 -0.01 -0.06 -0.09 -0.04 7.03 6.83 3nlaA12 ASN 14 HD22 -0.01 -0.08 0.16 -0.04 7.74 7.77 3nlaA12 THR 15 H -0.02 -0.02 -0.74 -0.55 8.28 6.96 3nlaA12 THR 15 HA -0.01 0.12 0.76 -0.75 4.39 4.50 3nlaA12 THR 15 HB -0.01 -0.03 -0.13 -0.04 4.32 4.10 3nlaA12 THR 15 HG23 -0.01 -0.00 -0.10 -0.04 1.22 1.07 3nlaA12 ALA 16 H -0.01 0.16 0.01 -0.55 8.40 8.01 3nlaA12 ALA 16 HA -0.02 0.32 0.11 -0.75 4.34 4.00 3nlaA12 ALA 16 HB3 -0.01 -0.02 0.03 -0.04 1.41 1.37 3nlaA12 LEU 17 H -0.02 0.46 0.35 -0.55 8.37 8.62 3nlaA12 LEU 17 HA -0.01 -0.01 0.37 -0.75 4.35 3.95 3nlaA12 LEU 17 HB2 -0.01 -0.02 -0.02 -0.04 1.64 1.54 3nlaA12 LEU 17 HB3 -0.02 0.10 0.07 -0.04 1.64 1.75 3nlaA12 LEU 17 HG -0.02 0.00 0.20 -0.04 1.64 1.78 3nlaA12 LEU 17 HD13 -0.02 -0.01 -0.24 -0.04 0.93 0.63 3nlaA12 LEU 17 HD23 -0.03 0.02 -0.08 -0.04 0.89 0.75 3nlaA12 THR 18 H -0.01 0.06 0.10 -0.55 8.28 7.88 3nlaA12 THR 18 HA -0.01 0.21 0.85 -0.75 4.39 4.69 3nlaA12 THR 18 HB -0.00 -0.18 0.20 -0.04 4.32 4.30 3nlaA12 THR 18 HG23 -0.01 0.09 -0.26 -0.04 1.22 1.01 3nlaA12 LEU 19 H -0.00 0.18 0.17 -0.55 8.37 8.17 3nlaA12 LEU 19 HA -0.00 0.21 0.57 -0.75 4.35 4.38 3nlaA12 LEU 19 HB2 -0.00 -0.04 0.13 -0.04 1.64 1.69 3nlaA12 LEU 19 HB3 -0.00 0.07 0.07 -0.04 1.64 1.74 3nlaA12 LEU 19 HG -0.00 -0.01 -0.01 -0.04 1.64 1.58 3nlaA12 LEU 19 HD13 -0.00 0.01 0.08 -0.04 0.93 0.98 3nlaA12 LEU 19 HD23 -0.00 0.02 -0.04 -0.04 0.89 0.83 3nlaA12 ILE 20 H -0.00 0.07 0.03 -0.55 8.25 7.80 3nlaA12 ILE 20 HA -0.00 0.13 0.38 -0.75 4.18 3.93 3nlaA12 ILE 20 HB -0.00 0.05 0.05 -0.04 1.89 1.95 3nlaA12 ILE 20 HG12 -0.00 -0.03 0.05 -0.04 1.49 1.47 3nlaA12 ILE 20 HG13 -0.00 -0.07 -0.12 -0.04 1.21 0.98 3nlaA12 ILE 20 HG23 -0.00 0.01 0.03 -0.04 0.93 0.92 3nlaA12 ILE 20 HD13 -0.00 0.02 -0.07 -0.04 0.88 0.79 3nlaA12 MET 21 H -0.00 -0.05 -0.74 -0.55 8.47 7.13 3nlaA12 MET 21 HA -0.00 0.14 0.66 -0.75 4.52 4.55 3nlaA12 MET 21 HB2 -0.01 -0.26 0.04 -0.04 2.15 1.88 3nlaA12 MET 21 HB3 -0.01 0.09 -0.01 -0.04 2.03 2.06 3nlaA12 MET 21 HG2 -0.01 0.08 -0.01 -0.04 2.63 2.66 3nlaA12 MET 21 HG3 -0.00 0.01 -0.10 -0.04 2.56 2.43 3nlaA12 MET 21 HE3 -0.01 0.11 -0.11 -0.04 2.10 2.05 3nlaA12 MET 22 H -0.00 0.21 -0.41 -0.55 8.47 7.72 3nlaA12 MET 22 HA -0.00 0.12 0.77 -0.75 4.52 4.65 3nlaA12 MET 22 HB2 -0.00 0.02 0.18 -0.04 2.15 2.31 3nlaA12 MET 22 HB3 -0.00 -0.03 -0.07 -0.04 2.03 1.88 3nlaA12 MET 22 HG2 -0.01 -0.10 -0.25 -0.04 2.63 2.23 3nlaA12 MET 22 HG3 -0.01 -0.03 -0.14 -0.04 2.56 2.34 3nlaA12 MET 22 HE3 -0.01 0.01 -0.07 -0.04 2.10 1.98 3nlaA12 LYS 23 H -0.00 0.23 -0.11 -0.55 8.42 7.98 3nlaA12 LYS 23 HA -0.00 0.15 0.73 -0.75 4.32 4.45 3nlaA12 LYS 23 HB2 -0.00 0.08 0.03 -0.04 1.87 1.94 3nlaA12 LYS 23 HB3 -0.00 0.00 -0.03 -0.04 1.79 1.72 3nlaA12 LYS 23 HG2 -0.00 0.08 -0.32 -0.04 1.46 1.18 3nlaA12 LYS 23 HG3 -0.00 -0.02 -0.10 -0.04 1.46 1.29 3nlaA12 LYS 23 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.61 3nlaA12 LYS 23 HD3 -0.00 -0.01 -0.04 -0.04 1.68 1.60 3nlaA12 LYS 23 HE2 -0.00 0.03 -0.05 -0.04 2.99 2.93 3nlaA12 LYS 23 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 3nlaA12 ALA 24 H 0.00 0.15 0.07 -0.55 8.40 8.08 3nlaA12 ALA 24 HA 0.00 0.12 0.30 -0.75 4.34 4.00 3nlaA12 ALA 24 HB3 0.00 -0.00 0.02 -0.04 1.41 1.39 3nlaA12 GLU 25 H 0.00 0.70 0.30 -0.55 8.60 9.06 3nlaA12 GLU 25 HA 0.00 0.11 0.84 -0.75 4.29 4.49 3nlaA12 GLU 25 HB2 0.00 0.08 0.07 -0.04 2.09 2.20 3nlaA12 GLU 25 HB3 0.00 -0.04 -0.09 -0.04 1.99 1.83 3nlaA12 GLU 25 HG2 0.00 -0.00 -0.07 -0.04 2.34 2.23 3nlaA12 GLU 25 HG3 0.00 0.03 -0.08 -0.04 2.34 2.25 3nlaA12 VAL 26 H 0.00 0.16 0.05 -0.55 8.24 7.90 3nlaA12 VAL 26 HA 0.00 0.12 0.85 -0.75 4.13 4.34 3nlaA12 VAL 26 HB 0.00 -0.05 -0.16 -0.04 2.12 1.87 3nlaA12 VAL 26 HG13 0.00 -0.01 0.05 -0.04 0.97 0.97 3nlaA12 VAL 26 HG23 0.00 0.01 -0.33 -0.04 0.95 0.59 3nlaA12 VAL 27 H 0.00 0.32 -0.33 -0.55 8.24 7.69 3nlaA12 VAL 27 HA 0.00 0.17 0.81 -0.75 4.13 4.36 3nlaA12 VAL 27 HB 0.00 -0.03 0.09 -0.04 2.12 2.14 3nlaA12 VAL 27 HG13 0.00 0.01 -0.37 -0.04 0.97 0.57 3nlaA12 VAL 27 HG23 0.00 0.03 -0.20 -0.04 0.95 0.74 3nlaA12 THR 28 H 0.00 0.10 0.11 -0.55 8.28 7.94 3nlaA12 THR 28 HA 0.00 0.00 0.60 -0.75 4.39 4.24 3nlaA12 THR 28 HB 0.00 -0.01 0.02 -0.04 4.32 4.29 3nlaA12 THR 28 HG23 0.00 0.00 0.06 -0.04 1.22 1.24 3nlaA12 PRO 29 HA 0.00 -0.03 0.41 -0.51 4.44 4.32 3nlaA12 PRO 29 HB2 0.01 0.16 0.01 -0.04 2.28 2.41 3nlaA12 PRO 29 HB3 0.00 -0.02 0.11 -0.04 2.02 2.08 3nlaA12 PRO 29 HG2 0.00 0.03 0.05 -0.04 2.03 2.08 3nlaA12 PRO 29 HG3 0.00 0.01 0.09 -0.04 2.03 2.10 3nlaA12 PRO 29 HD2 0.00 0.09 0.26 -0.04 3.68 3.99 3nlaA12 PRO 29 HD3 0.00 0.10 0.29 -0.04 3.65 4.00 3nlaA12 MET 30 H 0.00 0.02 0.16 -0.55 8.47 8.11 3nlaA12 MET 30 HA 0.00 0.18 0.58 -0.75 4.52 4.52 3nlaA12 MET 30 HB2 0.01 0.00 0.06 -0.04 2.15 2.18 3nlaA12 MET 30 HB3 0.00 0.02 0.07 -0.04 2.03 2.09 3nlaA12 MET 30 HG2 0.00 -0.08 0.11 -0.04 2.63 2.62 3nlaA12 MET 30 HG3 0.01 0.05 -0.18 -0.04 2.56 2.39 3nlaA12 MET 30 HE3 0.00 -0.00 -0.03 -0.04 2.10 2.03 3nlaA12 GLY 31 H 0.01 0.09 -0.01 -0.55 8.43 7.97 3nlaA12 GLY 31 HA2 0.01 0.05 0.56 -0.51 4.01 4.12 3nlaA12 GLY 31 HA3 0.01 0.19 0.39 -0.51 4.01 4.09 3nlaA12 ILE 32 H 0.01 0.39 0.29 -0.55 8.25 8.40 3nlaA12 ILE 32 HA 0.02 0.15 0.86 -0.75 4.18 4.46 3nlaA12 ILE 32 HB 0.02 -0.00 0.11 -0.04 1.89 1.98 3nlaA12 ILE 32 HG12 0.03 -0.01 -0.16 -0.04 1.49 1.31 3nlaA12 ILE 32 HG13 0.03 0.35 -0.08 -0.04 1.21 1.47 3nlaA12 ILE 32 HG23 0.03 -0.01 0.02 -0.04 0.93 0.92 3nlaA12 ILE 32 HD13 0.06 -0.03 -0.13 -0.04 0.88 0.75 3nlaA12 PRO 33 HA 0.01 0.29 0.50 -0.51 4.44 4.73 3nlaA12 PRO 33 HB2 0.01 -0.18 0.21 -0.04 2.28 2.28 3nlaA12 PRO 33 HB3 0.01 0.12 0.12 -0.04 2.02 2.23 3nlaA12 PRO 33 HG2 0.01 -0.11 0.04 -0.04 2.03 1.93 3nlaA12 PRO 33 HG3 0.01 0.10 0.09 -0.04 2.03 2.20 3nlaA12 PRO 33 HD2 0.02 0.07 0.23 -0.04 3.68 3.95 3nlaA12 PRO 33 HD3 0.01 0.27 0.25 -0.04 3.65 4.14 3nlaA12 ALA 34 H 0.00 0.24 0.14 -0.55 8.40 8.23 3nlaA12 ALA 34 HA 0.00 0.22 0.85 -0.75 4.34 4.66 3nlaA12 ALA 34 HB3 0.00 0.04 0.05 -0.04 1.41 1.47 3nlaA12 GLU 35 H 0.01 0.15 -0.17 -0.55 8.60 8.04 3nlaA12 GLU 35 HA 0.00 0.15 0.49 -0.75 4.29 4.18 3nlaA12 GLU 35 HB2 0.01 0.07 0.07 -0.04 2.09 2.20 3nlaA12 GLU 35 HB3 0.01 0.00 0.10 -0.04 1.99 2.06 3nlaA12 GLU 35 HG2 0.01 0.01 0.01 -0.04 2.34 2.32 3nlaA12 GLU 35 HG3 0.01 -0.09 -0.09 -0.04 2.34 2.13 3nlaA12 GLU 36 H 0.01 0.08 -0.37 -0.55 8.60 7.77 3nlaA12 GLU 36 HA 0.01 0.24 0.67 -0.75 4.29 4.46 3nlaA12 GLU 36 HB2 0.01 0.03 -0.00 -0.04 2.09 2.08 3nlaA12 GLU 36 HB3 0.01 0.02 -0.08 -0.04 1.99 1.90 3nlaA12 GLU 36 HG2 0.01 0.02 -0.24 -0.04 2.34 2.09 3nlaA12 GLU 36 HG3 0.01 0.04 -0.12 -0.04 2.34 2.23 3nlaA12 ILE 37 H 0.00 0.22 -0.46 -0.55 8.25 7.46 3nlaA12 ILE 37 HA -0.00 0.03 0.31 -0.75 4.18 3.77 3nlaA12 ILE 37 HB 0.00 0.23 0.14 -0.04 1.89 2.22 3nlaA12 ILE 37 HG12 0.00 0.03 0.09 -0.04 1.49 1.57 3nlaA12 ILE 37 HG13 -0.00 0.03 0.04 -0.04 1.21 1.24 3nlaA12 ILE 37 HG23 -0.00 -0.01 -0.12 -0.04 0.93 0.75 3nlaA12 ILE 37 HD13 0.00 -0.05 0.02 -0.04 0.88 0.81 3nlaA12 PRO 38 HA -0.00 0.06 0.40 -0.51 4.44 4.39 3nlaA12 PRO 38 HB2 0.00 0.06 0.01 -0.04 2.28 2.30 3nlaA12 PRO 38 HB3 0.00 -0.01 0.07 -0.04 2.02 2.05 3nlaA12 PRO 38 HG2 0.00 0.10 -0.10 -0.04 2.03 1.99 3nlaA12 PRO 38 HG3 0.00 0.03 -0.00 -0.04 2.03 2.02 3nlaA12 PRO 38 HD2 0.00 0.00 -0.52 -0.04 3.68 3.12 3nlaA12 PRO 38 HD3 0.00 0.13 0.02 -0.04 3.65 3.76 3nlaA12 ASN 39 H 0.00 0.43 -0.65 -0.55 8.53 7.77 3nlaA12 ASN 39 HA 0.00 0.18 0.85 -0.75 4.76 5.04 3nlaA12 ASN 39 HB2 0.01 -0.09 0.08 -0.04 2.88 2.84 3nlaA12 ASN 39 HB3 0.01 -0.02 -0.00 -0.04 2.79 2.74 3nlaA12 ASN 39 HD21 0.01 -0.02 -0.02 -0.04 7.03 6.96 3nlaA12 ASN 39 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.69 3nlaA12 LEU 40 H -0.00 0.60 0.13 -0.55 8.37 8.55 3nlaA12 LEU 40 HA -0.01 0.16 0.71 -0.75 4.35 4.46 3nlaA12 LEU 40 HB2 -0.00 -0.10 -0.09 -0.04 1.64 1.41 3nlaA12 LEU 40 HB3 -0.01 -0.02 -0.12 -0.04 1.64 1.45 3nlaA12 LEU 40 HG -0.03 0.05 0.04 -0.04 1.64 1.66 3nlaA12 LEU 40 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.78 3nlaA12 LEU 40 HD23 -0.03 -0.00 -0.16 -0.04 0.89 0.66 3nlaA12 VAL 41 H -0.01 0.40 0.08 -0.55 8.24 8.16 3nlaA12 VAL 41 HA -0.01 0.01 0.36 -0.75 4.13 3.74 3nlaA12 VAL 41 HB -0.00 0.05 0.09 -0.04 2.12 2.21 3nlaA12 VAL 41 HG13 -0.01 -0.02 -0.07 -0.04 0.97 0.83 3nlaA12 VAL 41 HG23 -0.00 -0.11 -0.01 -0.04 0.95 0.79 3nlaA12 GLY 42 H -0.01 0.56 0.29 -0.55 8.43 8.73 3nlaA12 GLY 42 HA2 -0.01 -0.06 0.29 -0.51 4.01 3.71 3nlaA12 GLY 42 HA3 -0.01 0.15 0.78 -0.51 4.01 4.41 3nlaA12 MET 43 H -0.02 0.27 0.08 -0.55 8.47 8.24 3nlaA12 MET 43 HA -0.03 0.04 0.63 -0.75 4.52 4.41 3nlaA12 MET 43 HB2 -0.03 0.37 0.14 -0.04 2.15 2.59 3nlaA12 MET 43 HB3 -0.05 -0.06 0.01 -0.04 2.03 1.89 3nlaA12 MET 43 HG2 -0.09 -0.07 0.00 -0.04 2.63 2.43 3nlaA12 MET 43 HG3 -0.05 -0.12 0.14 -0.04 2.56 2.48 3nlaA12 MET 43 HE3 -0.12 -0.14 -0.38 -0.04 2.10 1.42 3nlaA12 GLN 44 H -0.04 0.03 0.15 -0.55 8.47 8.06 3nlaA12 GLN 44 HA -0.03 0.26 0.35 -0.75 4.36 4.19 3nlaA12 GLN 44 HB2 -0.03 -0.05 0.03 -0.04 2.15 2.06 3nlaA12 GLN 44 HB3 -0.03 -0.07 -0.00 -0.04 2.02 1.88 3nlaA12 GLN 44 HG2 -0.02 0.06 -0.13 -0.04 2.40 2.27 3nlaA12 GLN 44 HG3 -0.02 0.04 -0.43 -0.04 2.39 1.94 3nlaA12 GLN 44 HE21 -0.01 -0.00 -0.04 -0.04 6.97 6.87 3nlaA12 GLN 44 HE22 -0.01 0.01 0.03 -0.04 7.69 7.67 3nlaA12 VAL 45 H -0.03 -0.05 0.10 -0.55 8.24 7.71 3nlaA12 VAL 45 HA -0.06 0.40 0.91 -0.75 4.13 4.63 3nlaA12 VAL 45 HB -0.03 0.09 0.06 -0.04 2.12 2.20 3nlaA12 VAL 45 HG13 -0.02 -0.00 0.09 -0.04 0.97 1.00 3nlaA12 VAL 45 HG23 -0.02 0.01 0.10 -0.04 0.95 0.99 3nlaA12 ASN 46 H -0.04 0.23 -0.03 -0.55 8.53 8.15 3nlaA12 ASN 46 HA -0.02 0.13 0.74 -0.75 4.76 4.85 3nlaA12 ASN 46 HB2 -0.03 -0.08 -0.07 -0.04 2.88 2.65 3nlaA12 ASN 46 HB3 -0.00 0.07 -0.01 -0.04 2.79 2.81 3nlaA12 ASN 46 HD21 0.02 0.08 0.01 -0.04 7.03 7.10 3nlaA12 ASN 46 HD22 0.01 -0.03 -0.02 -0.04 7.74 7.66 3nlaA12 ARG 47 H -0.01 0.05 0.15 -0.55 8.46 8.09 3nlaA12 ARG 47 HA -0.00 0.17 0.89 -0.75 4.34 4.65 3nlaA12 ARG 47 HB2 -0.00 -0.05 0.04 -0.04 1.90 1.85 3nlaA12 ARG 47 HB3 0.00 0.09 0.04 -0.04 1.80 1.89 3nlaA12 ARG 47 HG2 0.00 0.03 0.02 -0.04 1.67 1.68 3nlaA12 ARG 47 HG3 0.01 0.00 -0.22 -0.04 1.67 1.42 3nlaA12 ARG 47 HD2 0.01 0.00 -0.03 -0.04 3.22 3.15 3nlaA12 ARG 47 HD3 0.01 0.00 -0.05 -0.04 3.22 3.14 3nlaA12 ALA 48 H -0.00 0.06 0.10 -0.55 8.40 8.01 3nlaA12 ALA 48 HA -0.01 -0.03 0.21 -0.75 4.34 3.76 3nlaA12 ALA 48 HB3 -0.00 -0.01 0.03 -0.04 1.41 1.39 3nlaA12 VAL 49 H -0.01 0.36 0.23 -0.55 8.24 8.27 3nlaA12 VAL 49 HA -0.00 0.13 0.95 -0.75 4.13 4.45 3nlaA12 VAL 49 HB -0.01 0.20 0.29 -0.04 2.12 2.56 3nlaA12 VAL 49 HG13 -0.01 0.00 0.02 -0.04 0.97 0.95 3nlaA12 VAL 49 HG23 -0.01 0.00 -0.22 -0.04 0.95 0.68 3nlaA12 PRO 50 HA -0.00 0.00 0.42 -0.51 4.44 4.35 3nlaA12 PRO 50 HB2 -0.00 0.06 0.11 -0.04 2.28 2.40 3nlaA12 PRO 50 HB3 -0.00 -0.04 0.08 -0.04 2.02 2.01 3nlaA12 PRO 50 HG2 -0.00 0.15 -0.05 -0.04 2.03 2.08 3nlaA12 PRO 50 HG3 0.00 -0.02 0.02 -0.04 2.03 1.99 3nlaA12 PRO 50 HD2 -0.00 0.13 0.18 -0.04 3.68 3.95 3nlaA12 PRO 50 HD3 -0.00 0.13 -0.04 -0.04 3.65 3.69 3nlaA12 LEU 51 H -0.00 -0.02 0.11 -0.55 8.37 7.92 3nlaA12 LEU 51 HA -0.00 0.33 0.23 -0.75 4.35 4.15 3nlaA12 LEU 51 HB2 -0.00 -0.12 0.15 -0.04 1.64 1.63 3nlaA12 LEU 51 HB3 -0.00 -0.00 0.01 -0.04 1.64 1.61 3nlaA12 LEU 51 HG -0.00 0.04 0.01 -0.04 1.64 1.65 3nlaA12 LEU 51 HD13 -0.00 -0.05 0.08 -0.04 0.93 0.92 3nlaA12 LEU 51 HD23 -0.00 -0.08 -0.04 -0.04 0.89 0.73 3nlaA12 GLY 52 H -0.00 0.25 0.38 -0.55 8.43 8.51 3nlaA12 GLY 52 HA2 -0.00 0.03 0.19 -0.51 4.01 3.72 3nlaA12 GLY 52 HA3 -0.00 -0.11 0.32 -0.51 4.01 3.71 3nlaA12 THR 53 H -0.00 0.40 -0.33 -0.55 8.28 7.80 3nlaA12 THR 53 HA 0.00 0.06 0.63 -0.75 4.39 4.33 3nlaA12 THR 53 HB -0.00 0.15 -0.15 -0.04 4.32 4.27 3nlaA12 THR 53 HG23 -0.00 -0.02 0.11 -0.04 1.22 1.27 3nlaA12 THR 54 H 0.00 0.19 0.10 -0.55 8.28 8.02 3nlaA12 THR 54 HA 0.00 0.04 0.27 -0.75 4.39 3.94 3nlaA12 THR 54 HB 0.00 0.10 0.04 -0.04 4.32 4.42 3nlaA12 THR 54 HG23 0.01 -0.03 -0.30 -0.04 1.22 0.86 3nlaA12 LEU 55 H 0.00 0.29 0.28 -0.55 8.37 8.40 3nlaA12 LEU 55 HA -0.00 0.03 0.47 -0.75 4.35 4.10 3nlaA12 LEU 55 HB2 0.00 0.18 0.40 -0.04 1.64 2.18 3nlaA12 LEU 55 HB3 0.01 -0.36 0.36 -0.04 1.64 1.61 3nlaA12 LEU 55 HG 0.00 -0.00 0.02 -0.04 1.64 1.62 3nlaA12 LEU 55 HD13 0.00 -0.03 -0.22 -0.04 0.93 0.65 3nlaA12 LEU 55 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.85 3nlaA12 MET 56 H 0.00 0.24 0.24 -0.55 8.47 8.40 3nlaA12 MET 56 HA 0.02 0.19 0.89 -0.75 4.52 4.88 3nlaA12 MET 56 HB2 0.01 0.24 0.03 -0.04 2.15 2.39 3nlaA12 MET 56 HB3 0.01 -0.14 0.08 -0.04 2.03 1.94 3nlaA12 MET 56 HG2 0.01 0.02 -0.01 -0.04 2.63 2.62 3nlaA12 MET 56 HG3 0.03 -0.18 0.05 -0.04 2.56 2.41 3nlaA12 MET 56 HE3 0.01 -0.02 0.01 -0.04 2.10 2.06 3nlaA12 PRO 57 HA 0.09 0.12 0.37 -0.51 4.44 4.51 3nlaA12 PRO 57 HB2 0.30 0.03 -0.01 -0.04 2.28 2.55 3nlaA12 PRO 57 HB3 0.19 0.03 0.06 -0.04 2.02 2.26 3nlaA12 PRO 57 HG2 0.08 0.03 0.05 -0.04 2.03 2.14 3nlaA12 PRO 57 HG3 0.07 0.07 0.05 -0.04 2.03 2.18 3nlaA12 PRO 57 HD2 0.04 0.10 0.25 -0.04 3.68 4.03 3nlaA12 PRO 57 HD3 0.05 0.25 0.18 -0.04 3.65 4.08 3nlaA12 ASP 58 H 0.07 0.13 -0.22 -0.55 8.40 7.83 3nlaA12 ASP 58 HA 0.12 0.08 0.40 -0.75 4.63 4.48 3nlaA12 ASP 58 HB2 0.05 -0.01 0.09 -0.04 2.71 2.80 3nlaA12 ASP 58 HB3 0.03 0.03 -0.03 -0.04 2.70 2.70 3nlaA12 MET 59 H 0.01 0.21 -0.61 -0.55 8.47 7.54 3nlaA12 MET 59 HA -0.01 0.15 0.85 -0.75 4.52 4.75 3nlaA12 MET 59 HB2 -0.02 0.16 0.18 -0.04 2.15 2.44 3nlaA12 MET 59 HB3 -0.02 -0.23 0.25 -0.04 2.03 1.99 3nlaA12 MET 59 HG2 0.01 0.04 -0.26 -0.04 2.63 2.37 3nlaA12 MET 59 HG3 0.01 -0.09 -0.13 -0.04 2.56 2.31 3nlaA12 MET 59 HE3 -0.00 -0.00 0.04 -0.04 2.10 2.10 3nlaA12 VAL 60 H -0.12 0.39 -0.34 -0.55 8.24 7.62 3nlaA12 VAL 60 HA -0.17 0.26 0.94 -0.75 4.13 4.40 3nlaA12 VAL 60 HB -0.85 0.09 0.03 -0.04 2.12 1.35 3nlaA12 VAL 60 HG13 -0.38 -0.05 -0.24 -0.04 0.97 0.25 3nlaA12 VAL 60 HG23 -0.11 -0.01 -0.17 -0.04 0.95 0.63 3nlaA12 LYS 61 H -0.16 0.37 0.02 -0.55 8.42 8.09 3nlaA12 LYS 61 HA -0.09 0.10 0.40 -0.75 4.32 3.97 3nlaA12 LYS 61 HB2 -0.08 0.03 0.16 -0.04 1.87 1.94 3nlaA12 LYS 61 HB3 -0.05 0.00 0.12 -0.04 1.79 1.82 3nlaA12 LYS 61 HG2 -0.05 0.02 -0.32 -0.04 1.46 1.07 3nlaA12 LYS 61 HG3 -0.03 -0.02 -0.06 -0.04 1.46 1.31 3nlaA12 LYS 61 HD2 -0.02 0.01 -0.04 -0.04 1.69 1.59 3nlaA12 LYS 61 HD3 -0.02 0.02 -0.10 -0.04 1.68 1.53 3nlaA12 LYS 61 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.91 3nlaA12 LYS 61 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.89 3nlaA12 ASN 62 H -0.08 0.09 0.04 -0.55 8.53 8.03 3nlaA12 ASN 62 HA 0.03 0.08 0.63 -0.75 4.76 4.74 3nlaA12 ASN 62 HB2 -0.01 -0.05 0.07 -0.04 2.88 2.86 3nlaA12 ASN 62 HB3 -0.02 0.00 0.19 -0.04 2.79 2.92 3nlaA12 ASN 62 HD21 0.01 -0.02 -0.01 -0.04 7.03 6.97 3nlaA12 ASN 62 HD22 0.02 -0.00 -0.02 -0.04 7.74 7.70 3nlaA12 TYR 63 H 0.16 0.21 -0.02 -0.55 8.29 8.09 3nlaA12 TYR 63 HA 0.00 -0.04 0.17 -0.75 4.56 3.93 3nlaA12 TYR 63 HB2 0.00 -0.06 -0.06 -0.04 3.06 2.90 3nlaA12 TYR 63 HB3 0.00 0.11 -0.21 -0.04 2.98 2.84 3nlaA12 TYR 63 HD2 0.00 -0.03 -0.01 -0.04 7.15 7.07 3nlaA12 TYR 63 HE2 0.00 -0.04 0.06 -0.04 6.85 6.83 3nlaA12 GLU 64 H 0.10 0.00 0.09 -0.55 8.60 8.24 3nlaA12 GLU 64 HA 0.04 0.24 0.67 -0.75 4.29 4.49 3nlaA12 GLU 64 HB2 0.02 0.12 -0.03 -0.04 2.09 2.16 3nlaA12 GLU 64 HB3 0.04 -0.14 0.10 -0.04 1.99 1.95 3nlaA12 GLU 64 HG2 0.02 0.06 -0.04 -0.04 2.34 2.34 3nlaA12 GLU 64 HG3 0.01 -0.02 -0.16 -0.04 2.34 2.14 3nlaA12 ASP 65 H 0.08 0.02 0.04 -0.55 8.40 7.99 3nlaA12 ASP 65 HA 0.03 0.12 0.65 -0.75 4.63 4.67 3nlaA12 ASP 65 HB2 0.04 -0.04 0.10 -0.04 2.71 2.76 3nlaA12 ASP 65 HB3 0.04 0.07 0.23 -0.04 2.70 3.00 3nlaA12 GLY 66 H 0.02 0.31 0.09 -0.55 8.43 8.31 3nlaA12 GLY 66 HA2 -0.01 0.19 0.56 -0.51 4.01 4.24 3nlaA12 GLY 66 HA3 0.01 0.08 0.28 -0.51 4.01 3.88 3nlaA12 THR 67 H 0.01 -0.07 -0.50 -0.55 8.28 7.17 3nlaA12 THR 67 HA -0.01 0.16 0.56 -0.75 4.39 4.34 3nlaA12 THR 67 HB -0.00 -0.01 -0.04 -0.04 4.32 4.23 3nlaA12 THR 67 HG23 0.00 0.01 -0.02 -0.04 1.22 1.16 3nlaA12 THR 68 H -0.01 0.18 -0.41 -0.55 8.28 7.49 3nlaA12 THR 68 HA -0.01 0.14 0.70 -0.75 4.39 4.46 3nlaA12 THR 68 HB -0.01 -0.09 0.09 -0.04 4.32 4.27 3nlaA12 THR 68 HG23 0.00 -0.01 -0.11 -0.04 1.22 1.06 3nlaA12 SER 69 H -0.02 0.05 0.07 -0.55 8.46 8.00 3nlaA12 SER 69 HA -0.05 0.04 0.28 -0.75 4.49 4.01 3nlaA12 SER 69 HB2 -0.03 -0.05 0.17 -0.04 3.95 4.01 3nlaA12 SER 69 HB3 -0.05 -0.01 -0.02 -0.04 3.93 3.81 3nlaA12 PRO 70 HA -0.32 0.00 0.43 -0.51 4.44 4.03 3nlaA12 PRO 70 HB2 -0.07 0.01 0.02 -0.04 2.28 2.20 3nlaA12 PRO 70 HB3 -0.07 -0.00 0.05 -0.04 2.02 1.96 3nlaA12 PRO 70 HG2 0.00 0.04 0.07 -0.04 2.03 2.11 3nlaA12 PRO 70 HG3 0.01 0.02 0.05 -0.04 2.03 2.07 3nlaA12 PRO 70 HD2 -0.03 -0.07 -0.08 -0.04 3.68 3.46 3nlaA12 PRO 70 HD3 -0.03 0.09 0.10 -0.04 3.65 3.76 3nlaA12 GLY 71 H -0.47 0.03 0.20 -0.55 8.43 7.64 3nlaA12 GLY 71 HA2 -0.21 -0.11 0.21 -0.51 4.01 3.39 3nlaA12 GLY 71 HA3 -0.10 0.22 0.55 -0.51 4.01 4.16 3nlaA12 LEU 72 H -0.32 0.02 0.19 -0.55 8.37 7.72 3nlaA12 LEU 72 HA -0.06 0.18 0.54 -0.75 4.35 4.25 3nlaA12 LEU 72 HB2 -0.11 -0.06 0.16 -0.04 1.64 1.59 3nlaA12 LEU 72 HB3 -0.03 0.00 0.10 -0.04 1.64 1.67 3nlaA12 LEU 72 HG -0.11 0.04 0.04 -0.04 1.64 1.58 3nlaA12 LEU 72 HD13 -0.05 -0.01 0.04 -0.04 0.93 0.86 3nlaA12 LEU 72 HD23 -0.04 0.02 0.06 -0.04 0.89 0.89 3nlaA12 LYS 73 H 0.02 -0.07 -0.49 -0.55 8.42 7.32 3nlaA12 LYS 73 HA 0.04 0.18 0.48 -0.75 4.32 4.26 3nlaA12 LYS 73 HB2 0.19 -0.07 0.05 -0.04 1.87 2.00 3nlaA12 LYS 73 HB3 0.10 0.05 0.03 -0.04 1.79 1.93 3nlaA12 LYS 73 HG2 0.06 -0.01 0.00 -0.04 1.46 1.47 3nlaA12 LYS 73 HG3 0.05 0.03 0.01 -0.04 1.46 1.52 3nlaA12 LYS 73 HD2 0.16 -0.06 -0.01 -0.04 1.69 1.73 3nlaA12 LYS 73 HD3 0.09 0.11 -0.03 -0.04 1.68 1.81 3nlaA12 LYS 73 HE2 0.04 -0.02 -0.03 -0.04 2.99 2.94 3nlaA12 LYS 73 HE3 0.05 0.01 -0.04 -0.04 2.99 2.96