============================================================================= 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 -3.104 7.582 0.921 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3rdnA1 ASN 1 HA 0.00 -0.04 0.20 -0.75 4.76 4.16 3rdnA1 ASN 1 HB2 0.00 -0.01 0.05 -0.04 2.88 2.88 3rdnA1 ASN 1 HB3 0.00 -0.10 0.05 -0.04 2.79 2.71 3rdnA1 ASN 1 HD21 0.00 -0.01 -0.01 -0.04 7.03 6.97 3rdnA1 ASN 1 HD22 0.00 0.00 0.01 -0.04 7.74 7.72 3rdnA1 LYS 2 H 0.00 0.07 0.03 -0.55 8.42 7.97 3rdnA1 LYS 2 HA 0.00 0.11 0.64 -0.75 4.32 4.32 3rdnA1 LYS 2 HB2 0.01 -0.00 0.04 -0.04 1.87 1.87 3rdnA1 LYS 2 HB3 0.01 -0.04 0.09 -0.04 1.79 1.81 3rdnA1 LYS 2 HG2 0.00 -0.02 0.01 -0.04 1.46 1.41 3rdnA1 LYS 2 HG3 0.00 0.06 -0.07 -0.04 1.46 1.41 3rdnA1 LYS 2 HD2 0.00 0.01 -0.07 -0.04 1.69 1.59 3rdnA1 LYS 2 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 3rdnA1 LYS 2 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 3rdnA1 LYS 2 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 3rdnA1 ALA 3 H 0.00 0.07 0.07 -0.55 8.40 8.00 3rdnA1 ALA 3 HA 0.00 0.10 0.30 -0.75 4.34 3.99 3rdnA1 ALA 3 HB3 0.00 -0.01 -0.28 -0.04 1.41 1.09 3rdnA1 SER 4 H 0.01 0.48 0.19 -0.55 8.46 8.59 3rdnA1 SER 4 HA 0.01 0.01 0.66 -0.75 4.49 4.41 3rdnA1 SER 4 HB2 0.01 0.03 0.00 -0.04 3.95 3.95 3rdnA1 SER 4 HB3 0.01 0.09 0.04 -0.04 3.93 4.03 3rdnA1 VAL 5 H 0.01 0.76 0.26 -0.55 8.24 8.72 3rdnA1 VAL 5 HA 0.00 0.18 0.49 -0.75 4.13 4.05 3rdnA1 VAL 5 HB 0.00 0.00 0.19 -0.04 2.12 2.27 3rdnA1 VAL 5 HG13 -0.01 -0.03 -0.21 -0.04 0.97 0.69 3rdnA1 VAL 5 HG23 0.01 -0.03 -0.33 -0.04 0.95 0.56 3rdnA1 VAL 6 H 0.00 0.51 0.35 -0.55 8.24 8.55 3rdnA1 VAL 6 HA -0.00 0.17 0.75 -0.75 4.13 4.30 3rdnA1 VAL 6 HB 0.00 -0.03 0.01 -0.04 2.12 2.06 3rdnA1 VAL 6 HG13 0.00 0.00 -0.61 -0.04 0.97 0.32 3rdnA1 VAL 6 HG23 0.00 0.02 -0.33 -0.04 0.95 0.61 3rdnA1 ALA 7 H -0.00 0.71 0.15 -0.55 8.40 8.71 3rdnA1 ALA 7 HA -0.01 0.05 0.43 -0.75 4.34 4.06 3rdnA1 ALA 7 HB3 -0.01 0.00 0.13 -0.04 1.41 1.49 3rdnA1 ASN 8 H -0.00 0.67 0.44 -0.55 8.53 9.09 3rdnA1 ASN 8 HA -0.00 -0.00 0.58 -0.75 4.76 4.58 3rdnA1 ASN 8 HB2 -0.00 0.14 0.19 -0.04 2.88 3.17 3rdnA1 ASN 8 HB3 -0.00 -0.07 0.23 -0.04 2.79 2.91 3rdnA1 ASN 8 HD21 -0.00 -0.05 -0.03 -0.04 7.03 6.91 3rdnA1 ASN 8 HD22 -0.00 -0.02 -0.10 -0.04 7.74 7.57 3rdnA1 GLN 9 H -0.00 0.04 0.03 -0.55 8.47 7.99 3rdnA1 GLN 9 HA -0.00 0.13 0.73 -0.75 4.36 4.47 3rdnA1 GLN 9 HB2 -0.00 -0.02 0.10 -0.04 2.15 2.18 3rdnA1 GLN 9 HB3 -0.00 -0.02 0.01 -0.04 2.02 1.97 3rdnA1 GLN 9 HG2 -0.00 -0.08 -0.10 -0.04 2.40 2.17 3rdnA1 GLN 9 HG3 -0.00 0.13 -0.54 -0.04 2.39 1.93 3rdnA1 GLN 9 HE21 -0.00 -0.04 -0.05 -0.04 6.97 6.84 3rdnA1 GLN 9 HE22 -0.00 0.16 -0.11 -0.04 7.69 7.70 3rdnA1 LEU 10 H -0.00 0.10 0.09 -0.55 8.37 8.01 3rdnA1 LEU 10 HA -0.00 0.34 0.60 -0.75 4.35 4.54 3rdnA1 LEU 10 HB2 -0.00 -0.08 0.01 -0.04 1.64 1.53 3rdnA1 LEU 10 HB3 -0.00 -0.03 0.13 -0.04 1.64 1.70 3rdnA1 LEU 10 HG -0.00 0.18 -0.11 -0.04 1.64 1.67 3rdnA1 LEU 10 HD13 -0.00 -0.05 0.00 -0.04 0.93 0.84 3rdnA1 LEU 10 HD23 -0.00 -0.01 -0.28 -0.04 0.89 0.56 3rdnA1 ILE 11 H -0.01 0.88 0.32 -0.55 8.25 8.89 3rdnA1 ILE 11 HA -0.01 0.12 0.86 -0.75 4.18 4.40 3rdnA1 ILE 11 HB -0.01 0.04 -0.00 -0.04 1.89 1.88 3rdnA1 ILE 11 HG12 -0.01 -0.02 0.03 -0.04 1.49 1.45 3rdnA1 ILE 11 HG13 -0.01 0.06 0.32 -0.04 1.21 1.54 3rdnA1 ILE 11 HG23 -0.01 -0.03 -0.28 -0.04 0.93 0.57 3rdnA1 ILE 11 HD13 -0.01 0.04 -0.05 -0.04 0.88 0.81 3rdnA1 PRO 12 HA -0.00 0.02 0.41 -0.51 4.44 4.36 3rdnA1 PRO 12 HB2 -0.00 0.05 0.10 -0.04 2.28 2.39 3rdnA1 PRO 12 HB3 -0.00 -0.02 0.08 -0.04 2.02 2.03 3rdnA1 PRO 12 HG2 -0.01 0.15 -0.09 -0.04 2.03 2.04 3rdnA1 PRO 12 HG3 -0.00 0.01 0.03 -0.04 2.03 2.03 3rdnA1 PRO 12 HD2 -0.01 0.09 0.14 -0.04 3.68 3.86 3rdnA1 PRO 12 HD3 -0.00 0.15 0.15 -0.04 3.65 3.90 3rdnA1 ILE 13 H -0.01 0.04 0.04 -0.55 8.25 7.78 3rdnA1 ILE 13 HA -0.01 0.26 0.22 -0.75 4.18 3.90 3rdnA1 ILE 13 HB -0.00 -0.05 0.02 -0.04 1.89 1.81 3rdnA1 ILE 13 HG12 -0.00 0.09 -0.15 -0.04 1.49 1.39 3rdnA1 ILE 13 HG13 -0.01 -0.06 -0.42 -0.04 1.21 0.68 3rdnA1 ILE 13 HG23 -0.01 0.02 -0.22 -0.04 0.93 0.68 3rdnA1 ILE 13 HD13 -0.00 -0.02 0.00 -0.04 0.88 0.82 3rdnA1 ASN 14 H -0.01 0.31 0.02 -0.55 8.53 8.31 3rdnA1 ASN 14 HA -0.01 0.03 0.41 -0.75 4.76 4.43 3rdnA1 ASN 14 HB2 -0.01 0.09 -0.39 -0.04 2.88 2.53 3rdnA1 ASN 14 HB3 -0.01 -0.06 0.20 -0.04 2.79 2.88 3rdnA1 ASN 14 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.97 3rdnA1 ASN 14 HD22 -0.01 -0.04 -0.11 -0.04 7.74 7.55 3rdnA1 THR 15 H -0.02 -0.00 0.05 -0.55 8.28 7.76 3rdnA1 THR 15 HA -0.01 0.11 0.82 -0.75 4.39 4.56 3rdnA1 THR 15 HB -0.01 -0.02 -0.02 -0.04 4.32 4.23 3rdnA1 THR 15 HG23 -0.01 0.03 -0.07 -0.04 1.22 1.12 3rdnA1 ALA 16 H -0.01 0.09 0.07 -0.55 8.40 8.00 3rdnA1 ALA 16 HA -0.02 0.28 0.12 -0.75 4.34 3.97 3rdnA1 ALA 16 HB3 -0.01 -0.02 0.07 -0.04 1.41 1.41 3rdnA1 LEU 17 H -0.02 0.30 0.14 -0.55 8.37 8.25 3rdnA1 LEU 17 HA -0.01 0.10 0.74 -0.75 4.35 4.42 3rdnA1 LEU 17 HB2 -0.02 0.02 0.03 -0.04 1.64 1.62 3rdnA1 LEU 17 HB3 -0.02 -0.05 -0.02 -0.04 1.64 1.52 3rdnA1 LEU 17 HG -0.03 0.23 0.02 -0.04 1.64 1.83 3rdnA1 LEU 17 HD13 -0.04 -0.01 -0.12 -0.04 0.93 0.71 3rdnA1 LEU 17 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.71 3rdnA1 THR 18 H -0.01 0.14 0.18 -0.55 8.28 8.05 3rdnA1 THR 18 HA -0.01 0.22 0.82 -0.75 4.39 4.67 3rdnA1 THR 18 HB -0.01 -0.09 0.10 -0.04 4.32 4.29 3rdnA1 THR 18 HG23 -0.01 0.05 -0.26 -0.04 1.22 0.96 3rdnA1 LEU 19 H -0.00 0.19 0.15 -0.55 8.37 8.16 3rdnA1 LEU 19 HA -0.00 0.13 0.45 -0.75 4.35 4.17 3rdnA1 LEU 19 HB2 -0.00 -0.06 0.18 -0.04 1.64 1.71 3rdnA1 LEU 19 HB3 -0.00 0.07 -0.01 -0.04 1.64 1.66 3rdnA1 LEU 19 HG -0.00 0.00 -0.02 -0.04 1.64 1.58 3rdnA1 LEU 19 HD13 -0.00 0.01 0.02 -0.04 0.93 0.92 3rdnA1 LEU 19 HD23 -0.00 0.01 -0.04 -0.04 0.89 0.82 3rdnA1 ILE 20 H -0.00 0.04 -0.06 -0.55 8.25 7.67 3rdnA1 ILE 20 HA -0.00 0.12 0.37 -0.75 4.18 3.91 3rdnA1 ILE 20 HB -0.00 -0.06 0.01 -0.04 1.89 1.80 3rdnA1 ILE 20 HG12 -0.00 0.05 0.02 -0.04 1.49 1.51 3rdnA1 ILE 20 HG13 -0.00 -0.05 0.01 -0.04 1.21 1.13 3rdnA1 ILE 20 HG23 -0.00 0.01 -0.05 -0.04 0.93 0.85 3rdnA1 ILE 20 HD13 -0.00 -0.00 0.02 -0.04 0.88 0.85 3rdnA1 MET 21 H -0.00 -0.02 -0.64 -0.55 8.47 7.26 3rdnA1 MET 21 HA -0.00 0.02 0.60 -0.75 4.52 4.38 3rdnA1 MET 21 HB2 -0.01 -0.14 0.16 -0.04 2.15 2.12 3rdnA1 MET 21 HB3 -0.01 0.05 0.00 -0.04 2.03 2.03 3rdnA1 MET 21 HG2 -0.01 -0.03 -0.00 -0.04 2.63 2.55 3rdnA1 MET 21 HG3 -0.01 -0.05 -0.07 -0.04 2.56 2.39 3rdnA1 MET 21 HE3 -0.01 -0.01 -0.05 -0.04 2.10 1.99 3rdnA1 MET 22 H -0.01 0.44 0.05 -0.55 8.47 8.40 3rdnA1 MET 22 HA -0.01 0.03 0.38 -0.75 4.52 4.18 3rdnA1 MET 22 HB2 -0.01 0.08 0.14 -0.04 2.15 2.32 3rdnA1 MET 22 HB3 -0.00 -0.05 -0.10 -0.04 2.03 1.83 3rdnA1 MET 22 HG2 -0.01 0.01 -0.14 -0.04 2.63 2.44 3rdnA1 MET 22 HG3 -0.01 -0.07 -0.06 -0.04 2.56 2.38 3rdnA1 MET 22 HE3 -0.01 -0.01 -0.25 -0.04 2.10 1.78 3rdnA1 LYS 23 H -0.00 0.47 0.26 -0.55 8.42 8.60 3rdnA1 LYS 23 HA -0.00 0.13 0.84 -0.75 4.32 4.53 3rdnA1 LYS 23 HB2 -0.00 0.28 0.20 -0.04 1.87 2.30 3rdnA1 LYS 23 HB3 0.00 -0.07 -0.03 -0.04 1.79 1.65 3rdnA1 LYS 23 HG2 -0.00 0.01 -0.02 -0.04 1.46 1.41 3rdnA1 LYS 23 HG3 -0.00 0.07 -0.11 -0.04 1.46 1.38 3rdnA1 LYS 23 HD2 -0.00 0.00 -0.02 -0.04 1.69 1.63 3rdnA1 LYS 23 HD3 -0.00 -0.04 -0.06 -0.04 1.68 1.54 3rdnA1 LYS 23 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 3rdnA1 LYS 23 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 3rdnA1 ALA 24 H 0.00 0.17 0.04 -0.55 8.40 8.07 3rdnA1 ALA 24 HA 0.00 0.26 0.34 -0.75 4.34 4.19 3rdnA1 ALA 24 HB3 0.00 -0.02 0.08 -0.04 1.41 1.43 3rdnA1 GLU 25 H 0.00 0.62 0.21 -0.55 8.60 8.88 3rdnA1 GLU 25 HA 0.00 0.10 0.82 -0.75 4.29 4.46 3rdnA1 GLU 25 HB2 0.00 0.01 -0.12 -0.04 2.09 1.95 3rdnA1 GLU 25 HB3 0.00 0.01 -0.12 -0.04 1.99 1.84 3rdnA1 GLU 25 HG2 0.00 -0.03 -0.03 -0.04 2.34 2.25 3rdnA1 GLU 25 HG3 0.00 0.00 -0.06 -0.04 2.34 2.24 3rdnA1 VAL 26 H 0.00 0.16 0.06 -0.55 8.24 7.91 3rdnA1 VAL 26 HA 0.00 0.12 0.66 -0.75 4.13 4.16 3rdnA1 VAL 26 HB 0.00 -0.05 0.18 -0.04 2.12 2.21 3rdnA1 VAL 26 HG13 0.00 0.06 -0.13 -0.04 0.97 0.86 3rdnA1 VAL 26 HG23 0.00 0.00 -0.26 -0.04 0.95 0.65 3rdnA1 VAL 27 H 0.00 0.35 0.14 -0.55 8.24 8.19 3rdnA1 VAL 27 HA 0.00 0.10 0.71 -0.75 4.13 4.19 3rdnA1 VAL 27 HB 0.00 0.07 -0.00 -0.04 2.12 2.15 3rdnA1 VAL 27 HG13 0.00 -0.04 -0.34 -0.04 0.97 0.55 3rdnA1 VAL 27 HG23 0.00 0.03 -0.20 -0.04 0.95 0.74 3rdnA1 THR 28 H 0.00 0.11 0.11 -0.55 8.28 7.96 3rdnA1 THR 28 HA 0.01 0.01 0.52 -0.75 4.39 4.16 3rdnA1 THR 28 HB 0.00 -0.01 0.04 -0.04 4.32 4.31 3rdnA1 THR 28 HG23 0.00 -0.00 -0.10 -0.04 1.22 1.08 3rdnA1 PRO 29 HA 0.01 0.02 0.37 -0.51 4.44 4.33 3rdnA1 PRO 29 HB2 0.01 0.08 -0.08 -0.04 2.28 2.24 3rdnA1 PRO 29 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 3rdnA1 PRO 29 HG2 0.01 0.01 -0.04 -0.04 2.03 1.98 3rdnA1 PRO 29 HG3 0.01 0.02 0.05 -0.04 2.03 2.07 3rdnA1 PRO 29 HD2 0.01 0.08 0.25 -0.04 3.68 3.98 3rdnA1 PRO 29 HD3 0.00 0.10 0.24 -0.04 3.65 3.95 3rdnA1 MET 30 H 0.01 0.10 0.10 -0.55 8.47 8.13 3rdnA1 MET 30 HA 0.01 0.14 0.62 -0.75 4.52 4.53 3rdnA1 MET 30 HB2 0.01 -0.07 0.22 -0.04 2.15 2.26 3rdnA1 MET 30 HB3 0.01 0.04 0.06 -0.04 2.03 2.11 3rdnA1 MET 30 HG2 0.01 0.10 -0.04 -0.04 2.63 2.65 3rdnA1 MET 30 HG3 0.01 -0.09 -0.04 -0.04 2.56 2.39 3rdnA1 MET 30 HE3 0.00 -0.03 0.01 -0.04 2.10 2.05 3rdnA1 GLY 31 H 0.01 0.18 0.09 -0.55 8.43 8.17 3rdnA1 GLY 31 HA2 0.03 0.03 0.54 -0.51 4.01 4.09 3rdnA1 GLY 31 HA3 0.02 0.11 0.36 -0.51 4.01 3.99 3rdnA1 ILE 32 H 0.03 0.18 0.29 -0.55 8.25 8.20 3rdnA1 ILE 32 HA 0.06 0.14 0.73 -0.75 4.18 4.36 3rdnA1 ILE 32 HB 0.02 -0.05 0.16 -0.04 1.89 1.98 3rdnA1 ILE 32 HG12 0.15 0.02 -0.16 -0.04 1.49 1.46 3rdnA1 ILE 32 HG13 0.05 0.16 -0.18 -0.04 1.21 1.20 3rdnA1 ILE 32 HG23 0.07 0.03 -0.01 -0.04 0.93 0.98 3rdnA1 ILE 32 HD13 -0.02 -0.01 -0.11 -0.04 0.88 0.70 3rdnA1 PRO 33 HA 0.02 0.22 0.49 -0.51 4.44 4.65 3rdnA1 PRO 33 HB2 0.02 -0.05 0.06 -0.04 2.28 2.27 3rdnA1 PRO 33 HB3 0.02 0.12 0.07 -0.04 2.02 2.18 3rdnA1 PRO 33 HG2 0.03 -0.12 0.05 -0.04 2.03 1.94 3rdnA1 PRO 33 HG3 0.02 0.10 0.07 -0.04 2.03 2.18 3rdnA1 PRO 33 HD2 0.06 0.03 0.24 -0.04 3.68 3.97 3rdnA1 PRO 33 HD3 0.03 0.32 0.24 -0.04 3.65 4.20 3rdnA1 ALA 34 H 0.01 0.31 0.10 -0.55 8.40 8.27 3rdnA1 ALA 34 HA 0.01 0.11 0.50 -0.75 4.34 4.20 3rdnA1 ALA 34 HB3 0.01 0.03 0.07 -0.04 1.41 1.47 3rdnA1 GLU 35 H 0.02 0.17 -0.68 -0.55 8.60 7.56 3rdnA1 GLU 35 HA 0.01 0.14 0.54 -0.75 4.29 4.22 3rdnA1 GLU 35 HB2 0.02 -0.02 0.02 -0.04 2.09 2.07 3rdnA1 GLU 35 HB3 0.02 -0.02 0.02 -0.04 1.99 1.98 3rdnA1 GLU 35 HG2 0.01 0.02 -0.05 -0.04 2.34 2.28 3rdnA1 GLU 35 HG3 0.01 0.02 0.02 -0.04 2.34 2.35 3rdnA1 GLU 36 H 0.02 0.17 -0.08 -0.55 8.60 8.16 3rdnA1 GLU 36 HA 0.01 0.21 0.68 -0.75 4.29 4.44 3rdnA1 GLU 36 HB2 0.03 0.05 0.07 -0.04 2.09 2.19 3rdnA1 GLU 36 HB3 0.02 -0.08 0.17 -0.04 1.99 2.06 3rdnA1 GLU 36 HG2 0.02 0.10 -0.14 -0.04 2.34 2.28 3rdnA1 GLU 36 HG3 0.04 -0.01 -0.09 -0.04 2.34 2.23 3rdnA1 ILE 37 H 0.01 0.30 -0.70 -0.55 8.25 7.30 3rdnA1 ILE 37 HA -0.00 0.03 0.29 -0.75 4.18 3.75 3rdnA1 ILE 37 HB 0.00 0.11 0.04 -0.04 1.89 2.00 3rdnA1 ILE 37 HG12 0.01 -0.16 -0.05 -0.04 1.49 1.25 3rdnA1 ILE 37 HG13 0.00 0.05 0.00 -0.04 1.21 1.23 3rdnA1 ILE 37 HG23 -0.00 0.01 -0.17 -0.04 0.93 0.73 3rdnA1 ILE 37 HD13 -0.00 0.01 -0.11 -0.04 0.88 0.74 3rdnA1 PRO 38 HA -0.00 0.07 0.42 -0.51 4.44 4.42 3rdnA1 PRO 38 HB2 0.00 0.06 -0.04 -0.04 2.28 2.27 3rdnA1 PRO 38 HB3 0.00 0.01 0.06 -0.04 2.02 2.05 3rdnA1 PRO 38 HG2 0.00 0.05 -0.03 -0.04 2.03 2.01 3rdnA1 PRO 38 HG3 0.00 0.06 0.03 -0.04 2.03 2.08 3rdnA1 PRO 38 HD2 0.00 0.05 -0.13 -0.04 3.68 3.56 3rdnA1 PRO 38 HD3 0.00 0.14 0.06 -0.04 3.65 3.81 3rdnA1 ASN 39 H 0.00 0.02 -0.54 -0.55 8.53 7.46 3rdnA1 ASN 39 HA 0.00 0.12 0.56 -0.75 4.76 4.69 3rdnA1 ASN 39 HB2 0.01 -0.11 0.10 -0.04 2.88 2.84 3rdnA1 ASN 39 HB3 0.01 -0.01 0.02 -0.04 2.79 2.77 3rdnA1 ASN 39 HD21 0.01 0.01 -0.02 -0.04 7.03 6.99 3rdnA1 ASN 39 HD22 0.01 -0.02 -0.02 -0.04 7.74 7.67 3rdnA1 LEU 40 H -0.00 0.77 0.12 -0.55 8.37 8.71 3rdnA1 LEU 40 HA -0.03 -0.02 0.38 -0.75 4.35 3.93 3rdnA1 LEU 40 HB2 -0.02 0.08 0.02 -0.04 1.64 1.68 3rdnA1 LEU 40 HB3 -0.04 -0.05 -0.02 -0.04 1.64 1.49 3rdnA1 LEU 40 HG -0.00 0.04 0.01 -0.04 1.64 1.65 3rdnA1 LEU 40 HD13 -0.05 -0.01 -0.04 -0.04 0.93 0.78 3rdnA1 LEU 40 HD23 -0.02 -0.04 -0.03 -0.04 0.89 0.76 3rdnA1 VAL 41 H -0.01 0.22 -0.54 -0.55 8.24 7.35 3rdnA1 VAL 41 HA -0.01 -0.07 0.26 -0.75 4.13 3.55 3rdnA1 VAL 41 HB -0.01 0.09 0.04 -0.04 2.12 2.20 3rdnA1 VAL 41 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.81 3rdnA1 VAL 41 HG23 -0.01 -0.03 -0.19 -0.04 0.95 0.68 3rdnA1 GLY 42 H -0.01 0.44 0.33 -0.55 8.43 8.64 3rdnA1 GLY 42 HA2 -0.01 -0.08 0.42 -0.51 4.01 3.83 3rdnA1 GLY 42 HA3 -0.01 0.16 0.77 -0.51 4.01 4.42 3rdnA1 MET 43 H -0.02 0.49 -0.32 -0.55 8.47 8.07 3rdnA1 MET 43 HA -0.02 -0.01 0.50 -0.75 4.52 4.24 3rdnA1 MET 43 HB2 -0.03 -0.06 0.13 -0.04 2.15 2.14 3rdnA1 MET 43 HB3 -0.03 0.07 0.11 -0.04 2.03 2.14 3rdnA1 MET 43 HG2 -0.05 0.01 0.12 -0.04 2.63 2.67 3rdnA1 MET 43 HG3 -0.04 -0.09 -0.02 -0.04 2.56 2.37 3rdnA1 MET 43 HE3 -0.11 -0.03 -0.03 -0.04 2.10 1.89 3rdnA1 GLN 44 H -0.02 0.07 0.16 -0.55 8.47 8.13 3rdnA1 GLN 44 HA -0.02 0.44 0.60 -0.75 4.36 4.62 3rdnA1 GLN 44 HB2 -0.02 -0.02 -0.01 -0.04 2.15 2.06 3rdnA1 GLN 44 HB3 -0.02 -0.14 -0.15 -0.04 2.02 1.68 3rdnA1 GLN 44 HG2 -0.01 0.06 -0.61 -0.04 2.40 1.79 3rdnA1 GLN 44 HG3 -0.01 0.00 -0.11 -0.04 2.39 2.23 3rdnA1 GLN 44 HE21 -0.01 0.07 -0.02 -0.04 6.97 6.97 3rdnA1 GLN 44 HE22 -0.01 -0.06 -0.06 -0.04 7.69 7.51 3rdnA1 VAL 45 H -0.02 0.00 0.22 -0.55 8.24 7.89 3rdnA1 VAL 45 HA -0.04 0.10 0.92 -0.75 4.13 4.35 3rdnA1 VAL 45 HB -0.03 0.01 0.12 -0.04 2.12 2.18 3rdnA1 VAL 45 HG13 -0.05 0.01 -0.15 -0.04 0.97 0.74 3rdnA1 VAL 45 HG23 -0.02 -0.02 0.04 -0.04 0.95 0.90 3rdnA1 ASN 46 H -0.02 0.85 0.38 -0.55 8.53 9.20 3rdnA1 ASN 46 HA -0.01 0.09 0.81 -0.75 4.76 4.90 3rdnA1 ASN 46 HB2 -0.01 0.05 0.00 -0.04 2.88 2.89 3rdnA1 ASN 46 HB3 -0.00 0.04 -0.03 -0.04 2.79 2.76 3rdnA1 ASN 46 HD21 0.00 -0.04 0.01 -0.04 7.03 6.96 3rdnA1 ASN 46 HD22 0.00 0.04 -0.01 -0.04 7.74 7.73 3rdnA1 ARG 47 H -0.01 0.10 0.15 -0.55 8.46 8.14 3rdnA1 ARG 47 HA -0.00 0.16 0.82 -0.75 4.34 4.56 3rdnA1 ARG 47 HB2 -0.01 -0.03 0.03 -0.04 1.90 1.85 3rdnA1 ARG 47 HB3 -0.00 0.02 0.10 -0.04 1.80 1.88 3rdnA1 ARG 47 HG2 -0.00 0.07 -0.16 -0.04 1.67 1.53 3rdnA1 ARG 47 HG3 -0.00 0.04 -0.10 -0.04 1.67 1.57 3rdnA1 ARG 47 HD2 0.00 -0.08 -0.16 -0.04 3.22 2.94 3rdnA1 ARG 47 HD3 0.00 0.01 -0.04 -0.04 3.22 3.15 3rdnA1 ALA 48 H -0.00 0.09 0.12 -0.55 8.40 8.06 3rdnA1 ALA 48 HA -0.01 0.17 0.36 -0.75 4.34 4.12 3rdnA1 ALA 48 HB3 -0.00 -0.01 0.03 -0.04 1.41 1.39 3rdnA1 VAL 49 H -0.01 0.63 0.16 -0.55 8.24 8.47 3rdnA1 VAL 49 HA -0.00 0.13 0.85 -0.75 4.13 4.35 3rdnA1 VAL 49 HB -0.01 0.01 0.21 -0.04 2.12 2.29 3rdnA1 VAL 49 HG13 -0.01 0.03 -0.01 -0.04 0.97 0.94 3rdnA1 VAL 49 HG23 -0.01 -0.01 -0.27 -0.04 0.95 0.62 3rdnA1 PRO 50 HA -0.00 -0.00 0.42 -0.51 4.44 4.34 3rdnA1 PRO 50 HB2 -0.00 0.03 0.10 -0.04 2.28 2.37 3rdnA1 PRO 50 HB3 -0.00 -0.02 0.06 -0.04 2.02 2.02 3rdnA1 PRO 50 HG2 -0.00 0.11 -0.08 -0.04 2.03 2.02 3rdnA1 PRO 50 HG3 -0.00 0.00 0.00 -0.04 2.03 1.99 3rdnA1 PRO 50 HD2 -0.00 0.11 0.15 -0.04 3.68 3.90 3rdnA1 PRO 50 HD3 -0.00 0.13 -0.10 -0.04 3.65 3.64 3rdnA1 LEU 51 H -0.00 0.01 0.04 -0.55 8.37 7.88 3rdnA1 LEU 51 HA -0.00 0.24 0.10 -0.75 4.35 3.93 3rdnA1 LEU 51 HB2 -0.00 -0.08 0.09 -0.04 1.64 1.61 3rdnA1 LEU 51 HB3 -0.00 0.07 -0.04 -0.04 1.64 1.63 3rdnA1 LEU 51 HG -0.00 -0.08 -0.31 -0.04 1.64 1.21 3rdnA1 LEU 51 HD13 -0.00 -0.02 0.03 -0.04 0.93 0.89 3rdnA1 LEU 51 HD23 -0.00 0.10 0.11 -0.04 0.89 1.06 3rdnA1 GLY 52 H -0.00 0.49 0.18 -0.55 8.43 8.55 3rdnA1 GLY 52 HA2 -0.00 0.02 0.22 -0.51 4.01 3.74 3rdnA1 GLY 52 HA3 -0.00 -0.06 0.36 -0.51 4.01 3.81 3rdnA1 THR 53 H -0.00 0.31 -0.17 -0.55 8.28 7.87 3rdnA1 THR 53 HA 0.00 0.08 0.72 -0.75 4.39 4.44 3rdnA1 THR 53 HB -0.00 0.04 0.05 -0.04 4.32 4.36 3rdnA1 THR 53 HG23 -0.00 0.01 -0.06 -0.04 1.22 1.13 3rdnA1 THR 54 H 0.00 0.16 0.11 -0.55 8.28 8.00 3rdnA1 THR 54 HA 0.00 0.13 0.58 -0.75 4.39 4.36 3rdnA1 THR 54 HB 0.01 0.10 0.02 -0.04 4.32 4.40 3rdnA1 THR 54 HG23 0.01 -0.03 -0.14 -0.04 1.22 1.02 3rdnA1 LEU 55 H 0.00 0.56 0.37 -0.55 8.37 8.76 3rdnA1 LEU 55 HA -0.01 0.05 0.53 -0.75 4.35 4.16 3rdnA1 LEU 55 HB2 -0.00 0.19 0.27 -0.04 1.64 2.05 3rdnA1 LEU 55 HB3 0.00 -0.19 0.21 -0.04 1.64 1.62 3rdnA1 LEU 55 HG -0.03 0.04 -0.02 -0.04 1.64 1.59 3rdnA1 LEU 55 HD13 -0.03 -0.01 -0.05 -0.04 0.93 0.79 3rdnA1 LEU 55 HD23 -0.07 -0.02 -0.07 -0.04 0.89 0.69 3rdnA1 MET 56 H -0.00 0.15 0.21 -0.55 8.47 8.28 3rdnA1 MET 56 HA 0.04 0.21 0.76 -0.75 4.52 4.78 3rdnA1 MET 56 HB2 0.01 0.01 0.13 -0.04 2.15 2.26 3rdnA1 MET 56 HB3 0.03 -0.15 0.04 -0.04 2.03 1.90 3rdnA1 MET 56 HG2 0.02 0.04 -0.06 -0.04 2.63 2.59 3rdnA1 MET 56 HG3 0.01 0.18 -0.12 -0.04 2.56 2.58 3rdnA1 MET 56 HE3 0.01 0.01 -0.02 -0.04 2.10 2.06 3rdnA1 PRO 57 HA 0.36 0.10 0.47 -0.51 4.44 4.87 3rdnA1 PRO 57 HB2 0.16 0.07 -0.01 -0.04 2.28 2.47 3rdnA1 PRO 57 HB3 0.20 0.04 0.09 -0.04 2.02 2.32 3rdnA1 PRO 57 HG2 0.07 -0.01 0.12 -0.04 2.03 2.17 3rdnA1 PRO 57 HG3 0.06 0.10 0.09 -0.04 2.03 2.24 3rdnA1 PRO 57 HD2 0.05 0.08 0.24 -0.04 3.68 4.01 3rdnA1 PRO 57 HD3 0.08 0.25 0.20 -0.04 3.65 4.14 3rdnA1 ASP 58 H 0.06 0.11 -0.03 -0.55 8.40 8.00 3rdnA1 ASP 58 HA 0.06 0.16 0.43 -0.75 4.63 4.53 3rdnA1 ASP 58 HB2 0.03 -0.05 0.05 -0.04 2.71 2.70 3rdnA1 ASP 58 HB3 0.02 0.04 0.00 -0.04 2.70 2.72 3rdnA1 MET 59 H 0.02 -0.00 -0.51 -0.55 8.47 7.43 3rdnA1 MET 59 HA -0.01 -0.00 0.44 -0.75 4.52 4.20 3rdnA1 MET 59 HB2 -0.02 0.12 0.07 -0.04 2.15 2.28 3rdnA1 MET 59 HB3 -0.02 -0.00 -0.01 -0.04 2.03 1.95 3rdnA1 MET 59 HG2 -0.00 -0.02 -0.03 -0.04 2.63 2.54 3rdnA1 MET 59 HG3 0.00 -0.08 -0.02 -0.04 2.56 2.43 3rdnA1 MET 59 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 3rdnA1 VAL 60 H -0.06 0.25 -0.33 -0.55 8.24 7.55 3rdnA1 VAL 60 HA -0.11 0.00 0.58 -0.75 4.13 3.85 3rdnA1 VAL 60 HB -0.42 0.12 0.07 -0.04 2.12 1.85 3rdnA1 VAL 60 HG13 -0.41 -0.03 -0.35 -0.04 0.97 0.13 3rdnA1 VAL 60 HG23 -0.27 0.04 -0.04 -0.04 0.95 0.63 3rdnA1 LYS 61 H -0.06 0.18 0.14 -0.55 8.42 8.13 3rdnA1 LYS 61 HA 0.00 0.13 0.53 -0.75 4.32 4.23 3rdnA1 LYS 61 HB2 -0.03 0.07 0.14 -0.04 1.87 2.01 3rdnA1 LYS 61 HB3 -0.01 -0.02 0.07 -0.04 1.79 1.79 3rdnA1 LYS 61 HG2 -0.00 0.04 -0.01 -0.04 1.46 1.45 3rdnA1 LYS 61 HG3 -0.01 0.01 -0.07 -0.04 1.46 1.35 3rdnA1 LYS 61 HD2 -0.00 -0.00 -0.02 -0.04 1.69 1.62 3rdnA1 LYS 61 HD3 0.00 -0.02 -0.05 -0.04 1.68 1.58 3rdnA1 LYS 61 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 3rdnA1 LYS 61 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 3rdnA1 ASN 62 H -0.03 0.12 0.03 -0.55 8.53 8.11 3rdnA1 ASN 62 HA 0.04 0.13 0.73 -0.75 4.76 4.91 3rdnA1 ASN 62 HB2 0.02 0.11 0.05 -0.04 2.88 3.01 3rdnA1 ASN 62 HB3 0.01 -0.04 0.03 -0.04 2.79 2.75 3rdnA1 ASN 62 HD21 -0.02 -0.01 0.06 -0.04 7.03 7.02 3rdnA1 ASN 62 HD22 -0.00 0.07 -0.00 -0.04 7.74 7.77 3rdnA1 TYR 63 H 0.18 0.19 -0.08 -0.55 8.29 8.03 3rdnA1 TYR 63 HA 0.00 -0.04 0.34 -0.75 4.56 4.11 3rdnA1 TYR 63 HB2 0.00 0.04 0.09 -0.04 3.06 3.16 3rdnA1 TYR 63 HB3 0.00 0.02 -0.11 -0.04 2.98 2.85 3rdnA1 TYR 63 HD2 0.00 -0.05 0.01 -0.04 7.15 7.07 3rdnA1 TYR 63 HE2 0.00 -0.02 0.06 -0.04 6.85 6.85 3rdnA1 GLU 64 H 0.07 0.05 0.14 -0.55 8.60 8.31 3rdnA1 GLU 64 HA 0.05 0.18 0.50 -0.75 4.29 4.27 3rdnA1 GLU 64 HB2 0.05 -0.10 0.06 -0.04 2.09 2.06 3rdnA1 GLU 64 HB3 0.03 -0.00 -0.00 -0.04 1.99 1.97 3rdnA1 GLU 64 HG2 0.00 0.13 -0.06 -0.04 2.34 2.37 3rdnA1 GLU 64 HG3 -0.03 -0.04 0.02 -0.04 2.34 2.25 3rdnA1 ASP 65 H 0.27 -0.00 -0.15 -0.55 8.40 7.97 3rdnA1 ASP 65 HA 0.05 0.09 0.49 -0.75 4.63 4.51 3rdnA1 ASP 65 HB2 0.16 -0.06 0.10 -0.04 2.71 2.86 3rdnA1 ASP 65 HB3 -0.00 -0.03 0.09 -0.04 2.70 2.72 3rdnA1 GLY 66 H 0.02 0.23 0.03 -0.55 8.43 8.17 3rdnA1 GLY 66 HA2 0.01 0.31 0.45 -0.51 4.01 4.27 3rdnA1 GLY 66 HA3 0.01 -0.02 0.31 -0.51 4.01 3.80 3rdnA1 THR 67 H -0.04 0.26 -0.43 -0.55 8.28 7.52 3rdnA1 THR 67 HA -0.01 0.12 0.64 -0.75 4.39 4.38 3rdnA1 THR 67 HB -0.05 -0.12 0.14 -0.04 4.32 4.25 3rdnA1 THR 67 HG23 -0.02 0.00 -0.05 -0.04 1.22 1.11 3rdnA1 THR 68 H -0.06 -0.03 0.06 -0.55 8.28 7.71 3rdnA1 THR 68 HA -0.03 0.22 0.84 -0.75 4.39 4.67 3rdnA1 THR 68 HB -0.03 0.03 0.06 -0.04 4.32 4.34 3rdnA1 THR 68 HG23 -0.02 -0.00 -0.09 -0.04 1.22 1.07 3rdnA1 SER 69 H -0.07 -0.01 0.15 -0.55 8.46 7.99 3rdnA1 SER 69 HA -0.04 0.10 0.53 -0.75 4.49 4.33 3rdnA1 SER 69 HB2 -0.10 -0.06 0.20 -0.04 3.95 3.95 3rdnA1 SER 69 HB3 -0.08 0.01 0.00 -0.04 3.93 3.82 3rdnA1 PRO 70 HA -0.09 0.07 0.42 -0.51 4.44 4.33 3rdnA1 PRO 70 HB2 -0.28 0.14 -0.02 -0.04 2.28 2.08 3rdnA1 PRO 70 HB3 -1.19 -0.02 0.08 -0.04 2.02 0.85 3rdnA1 PRO 70 HG2 -0.19 0.02 0.09 -0.04 2.03 1.91 3rdnA1 PRO 70 HG3 -0.44 -0.00 0.09 -0.04 2.03 1.63 3rdnA1 PRO 70 HD2 -0.13 -0.23 0.18 -0.04 3.68 3.46 3rdnA1 PRO 70 HD3 -0.23 0.11 0.18 -0.04 3.65 3.68 3rdnA1 GLY 71 H 0.09 0.07 -0.10 -0.55 8.43 7.95 3rdnA1 GLY 71 HA2 0.04 -0.00 -0.03 -0.51 4.01 3.51 3rdnA1 GLY 71 HA3 0.01 0.11 0.51 -0.51 4.01 4.13 3rdnA1 LEU 72 H 0.02 0.21 0.03 -0.55 8.37 8.08 3rdnA1 LEU 72 HA 0.03 0.10 0.80 -0.75 4.35 4.52 3rdnA1 LEU 72 HB2 0.01 -0.01 0.10 -0.04 1.64 1.70 3rdnA1 LEU 72 HB3 0.01 0.11 -0.05 -0.04 1.64 1.67 3rdnA1 LEU 72 HG 0.02 0.03 -0.01 -0.04 1.64 1.63 3rdnA1 LEU 72 HD13 0.01 -0.02 -0.14 -0.04 0.93 0.74 3rdnA1 LEU 72 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.84 3rdnA1 LYS 73 H 0.02 0.07 0.05 -0.55 8.42 8.01 3rdnA1 LYS 73 HA 0.03 0.18 0.34 -0.75 4.32 4.11 3rdnA1 LYS 73 HB2 0.02 0.03 0.04 -0.04 1.87 1.92 3rdnA1 LYS 73 HB3 0.03 0.06 0.01 -0.04 1.79 1.84 3rdnA1 LYS 73 HG2 0.01 -0.01 0.06 -0.04 1.46 1.49 3rdnA1 LYS 73 HG3 0.01 -0.01 0.04 -0.04 1.46 1.46 3rdnA1 LYS 73 HD2 0.01 0.02 0.00 -0.04 1.69 1.68 3rdnA1 LYS 73 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 3rdnA1 LYS 73 HE2 0.01 -0.00 0.00 -0.04 2.99 2.95 3rdnA1 LYS 73 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.95