============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 3 1.000 77.212 25.096 30.946 -99.200 -91.000 PHE 44 1.000 88.467 29.103 33.286 -99.200 -91.000 TYR 58 0.840 92.409 34.813 29.531 -99.200 -91.000 HIS 67 0.900 81.491 31.612 38.531 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s1qB1 GLN 2 HA -0.14 0.14 0.39 -0.75 4.36 3.99 1s1qB1 GLN 2 HB2 -0.11 -0.03 0.08 -0.04 2.15 2.06 1s1qB1 GLN 2 HB3 -0.13 -0.08 0.09 -0.04 2.02 1.86 1s1qB1 GLN 2 HG2 -0.59 0.02 -0.16 -0.04 2.40 1.63 1s1qB1 GLN 2 HG3 -0.28 0.03 0.02 -0.04 2.39 2.12 1s1qB1 GLN 2 HE21 0.02 -0.00 -0.04 -0.04 6.97 6.91 1s1qB1 GLN 2 HE22 -0.13 -0.01 -0.06 -0.04 7.69 7.44 1s1qB1 ILE 3 H -0.20 0.47 0.29 -0.55 8.25 8.27 1s1qB1 ILE 3 HA -0.15 0.14 0.46 -0.75 4.18 3.87 1s1qB1 ILE 3 HB -0.02 0.09 0.10 -0.04 1.89 2.02 1s1qB1 ILE 3 HG12 -0.08 -0.05 -0.15 -0.04 1.49 1.18 1s1qB1 ILE 3 HG13 -0.09 -0.04 -0.22 -0.04 1.21 0.83 1s1qB1 ILE 3 HG23 -0.05 -0.03 -0.15 -0.04 0.93 0.67 1s1qB1 ILE 3 HD13 -0.04 -0.01 -0.17 -0.04 0.88 0.62 1s1qB1 PHE 4 H 0.15 0.72 0.33 -0.55 8.34 8.99 1s1qB1 PHE 4 HA -0.02 0.29 1.02 -0.75 4.62 5.15 1s1qB1 PHE 4 HB2 -0.02 -0.02 0.10 -0.04 3.15 3.16 1s1qB1 PHE 4 HB3 -0.04 -0.03 0.02 -0.04 3.06 2.98 1s1qB1 PHE 4 HD2 -0.00 0.13 -0.23 -0.04 7.28 7.13 1s1qB1 PHE 4 HE2 0.00 -0.01 -0.07 -0.04 7.38 7.27 1s1qB1 PHE 4 HZ 0.00 -0.02 -0.07 -0.04 7.32 7.18 1s1qB1 VAL 5 H 0.08 0.59 0.32 -0.55 8.24 8.68 1s1qB1 VAL 5 HA -0.02 0.34 0.86 -0.75 4.13 4.55 1s1qB1 VAL 5 HB 0.00 -0.02 0.06 -0.04 2.12 2.13 1s1qB1 VAL 5 HG13 -0.01 -0.01 -0.24 -0.04 0.97 0.67 1s1qB1 VAL 5 HG23 -0.01 -0.01 -0.25 -0.04 0.95 0.63 1s1qB1 LYS 6 H -0.18 0.62 0.35 -0.55 8.42 8.66 1s1qB1 LYS 6 HA -0.03 0.13 0.76 -0.75 4.32 4.43 1s1qB1 LYS 6 HB2 -0.46 -0.00 0.05 -0.04 1.87 1.41 1s1qB1 LYS 6 HB3 -0.11 0.06 -0.14 -0.04 1.79 1.55 1s1qB1 LYS 6 HG2 -0.03 0.06 -0.03 -0.04 1.46 1.41 1s1qB1 LYS 6 HG3 -0.10 -0.07 -0.09 -0.04 1.46 1.15 1s1qB1 LYS 6 HD2 0.00 -0.06 -0.06 -0.04 1.69 1.53 1s1qB1 LYS 6 HD3 0.09 -0.00 -0.09 -0.04 1.68 1.64 1s1qB1 LYS 6 HE2 -0.01 -0.06 -0.03 -0.04 2.99 2.85 1s1qB1 LYS 6 HE3 0.02 -0.06 -0.03 -0.04 2.99 2.88 1s1qB1 THR 7 H 0.01 0.19 0.08 -0.55 8.28 8.01 1s1qB1 THR 7 HA 0.05 0.33 0.92 -0.75 4.39 4.93 1s1qB1 THR 7 HB 0.03 -0.10 0.23 -0.04 4.32 4.44 1s1qB1 THR 7 HG23 0.02 0.06 -0.01 -0.04 1.22 1.25 1s1qB1 LEU 8 H 0.04 0.16 0.16 -0.55 8.37 8.18 1s1qB1 LEU 8 HA 0.06 0.09 0.34 -0.75 4.35 4.08 1s1qB1 LEU 8 HB2 0.02 -0.07 0.19 -0.04 1.64 1.74 1s1qB1 LEU 8 HB3 0.02 0.05 0.00 -0.04 1.64 1.67 1s1qB1 LEU 8 HG 0.03 -0.01 0.07 -0.04 1.64 1.70 1s1qB1 LEU 8 HD13 0.01 0.00 0.02 -0.04 0.93 0.92 1s1qB1 LEU 8 HD23 0.02 0.01 -0.00 -0.04 0.89 0.87 1s1qB1 THR 9 H 0.02 -0.09 -0.11 -0.55 8.28 7.54 1s1qB1 THR 9 HA 0.01 0.23 0.69 -0.75 4.39 4.57 1s1qB1 THR 9 HB 0.01 -0.08 0.07 -0.04 4.32 4.28 1s1qB1 THR 9 HG23 0.01 0.00 -0.17 -0.04 1.22 1.02 1s1qB1 GLY 10 H 0.01 -0.14 -0.05 -0.55 8.43 7.71 1s1qB1 GLY 10 HA2 0.01 0.04 0.24 -0.51 4.01 3.79 1s1qB1 GLY 10 HA3 0.01 0.03 0.34 -0.51 4.01 3.88 1s1qB1 LYS 11 H 0.01 0.05 0.17 -0.55 8.42 8.09 1s1qB1 LYS 11 HA 0.01 0.07 0.66 -0.75 4.32 4.30 1s1qB1 LYS 11 HB2 0.01 -0.05 0.13 -0.04 1.87 1.92 1s1qB1 LYS 11 HB3 0.02 0.17 0.06 -0.04 1.79 1.99 1s1qB1 LYS 11 HG2 0.01 0.01 0.08 -0.04 1.46 1.52 1s1qB1 LYS 11 HG3 0.01 0.01 0.09 -0.04 1.46 1.53 1s1qB1 LYS 11 HD2 0.01 -0.02 0.05 -0.04 1.69 1.69 1s1qB1 LYS 11 HD3 0.01 0.01 0.06 -0.04 1.68 1.72 1s1qB1 LYS 11 HE2 0.01 0.01 0.04 -0.04 2.99 3.00 1s1qB1 LYS 11 HE3 0.01 -0.02 0.03 -0.04 2.99 2.97 1s1qB1 THR 12 H 0.02 0.06 0.17 -0.55 8.28 7.98 1s1qB1 THR 12 HA 0.03 0.17 0.63 -0.75 4.39 4.46 1s1qB1 THR 12 HB 0.05 -0.05 0.09 -0.04 4.32 4.37 1s1qB1 THR 12 HG23 0.17 -0.00 -0.12 -0.04 1.22 1.23 1s1qB1 ILE 13 H 0.06 0.46 0.33 -0.55 8.25 8.55 1s1qB1 ILE 13 HA 0.04 0.16 0.84 -0.75 4.18 4.46 1s1qB1 ILE 13 HB 0.00 0.04 0.04 -0.04 1.89 1.93 1s1qB1 ILE 13 HG12 0.01 0.04 0.01 -0.04 1.49 1.51 1s1qB1 ILE 13 HG13 0.02 -0.09 0.17 -0.04 1.21 1.26 1s1qB1 ILE 13 HG23 0.01 0.02 -0.18 -0.04 0.93 0.75 1s1qB1 ILE 13 HD13 -0.00 -0.00 -0.15 -0.04 0.88 0.68 1s1qB1 THR 14 H -0.01 0.20 0.18 -0.55 8.28 8.10 1s1qB1 THR 14 HA -0.20 0.30 0.87 -0.75 4.39 4.60 1s1qB1 THR 14 HB -0.06 -0.03 0.11 -0.04 4.32 4.30 1s1qB1 THR 14 HG23 -0.25 0.01 -0.09 -0.04 1.22 0.85 1s1qB1 LEU 15 H -0.19 0.66 0.33 -0.55 8.37 8.63 1s1qB1 LEU 15 HA -0.06 0.17 0.88 -0.75 4.35 4.58 1s1qB1 LEU 15 HB2 -0.08 -0.03 -0.09 -0.04 1.64 1.40 1s1qB1 LEU 15 HB3 -0.05 0.03 -0.18 -0.04 1.64 1.39 1s1qB1 LEU 15 HG -0.04 -0.00 -0.40 -0.04 1.64 1.15 1s1qB1 LEU 15 HD13 -0.03 -0.01 -0.18 -0.04 0.93 0.67 1s1qB1 LEU 15 HD23 -0.03 0.04 -0.15 -0.04 0.89 0.71 1s1qB1 GLU 16 H -0.05 0.19 0.12 -0.55 8.60 8.32 1s1qB1 GLU 16 HA -0.07 0.18 0.94 -0.75 4.29 4.58 1s1qB1 GLU 16 HB2 -0.04 -0.02 0.16 -0.04 2.09 2.15 1s1qB1 GLU 16 HB3 -0.04 0.03 0.01 -0.04 1.99 1.96 1s1qB1 GLU 16 HG2 -0.05 -0.03 -0.08 -0.04 2.34 2.14 1s1qB1 GLU 16 HG3 -0.04 -0.01 0.01 -0.04 2.34 2.27 1s1qB1 VAL 17 H -0.05 0.31 0.12 -0.55 8.24 8.06 1s1qB1 VAL 17 HA -0.03 0.16 0.79 -0.75 4.13 4.30 1s1qB1 VAL 17 HB -0.03 -0.02 0.04 -0.04 2.12 2.07 1s1qB1 VAL 17 HG13 -0.04 -0.01 -0.35 -0.04 0.97 0.53 1s1qB1 VAL 17 HG23 -0.05 0.01 -0.28 -0.04 0.95 0.58 1s1qB1 GLU 18 H -0.02 0.15 0.16 -0.55 8.60 8.35 1s1qB1 GLU 18 HA -0.02 0.29 0.66 -0.75 4.29 4.46 1s1qB1 GLU 18 HB2 -0.01 -0.10 0.06 -0.04 2.09 2.00 1s1qB1 GLU 18 HB3 -0.01 -0.01 0.12 -0.04 1.99 2.04 1s1qB1 GLU 18 HG2 -0.02 -0.02 -0.38 -0.04 2.34 1.89 1s1qB1 GLU 18 HG3 -0.01 -0.00 -0.04 -0.04 2.34 2.24 1s1qB1 PRO 19 HA -0.02 0.10 0.44 -0.51 4.44 4.45 1s1qB1 PRO 19 HB2 -0.01 0.01 0.04 -0.04 2.28 2.27 1s1qB1 PRO 19 HB3 -0.01 0.06 0.06 -0.04 2.02 2.09 1s1qB1 PRO 19 HG2 -0.01 0.07 0.07 -0.04 2.03 2.12 1s1qB1 PRO 19 HG3 -0.01 0.13 0.05 -0.04 2.03 2.15 1s1qB1 PRO 19 HD2 -0.01 0.09 0.21 -0.04 3.68 3.93 1s1qB1 PRO 19 HD3 -0.02 0.23 0.15 -0.04 3.65 3.98 1s1qB1 SER 20 H -0.01 0.12 -0.20 -0.55 8.46 7.81 1s1qB1 SER 20 HA -0.01 0.07 0.50 -0.75 4.49 4.29 1s1qB1 SER 20 HB2 -0.01 0.03 0.02 -0.04 3.95 3.95 1s1qB1 SER 20 HB3 -0.01 0.02 0.06 -0.04 3.93 3.97 1s1qB1 ASP 21 H -0.01 0.33 -0.30 -0.55 8.40 7.87 1s1qB1 ASP 21 HA -0.01 -0.02 0.47 -0.75 4.63 4.32 1s1qB1 ASP 21 HB2 -0.01 0.12 0.13 -0.04 2.71 2.90 1s1qB1 ASP 21 HB3 -0.01 0.05 -0.03 -0.04 2.70 2.67 1s1qB1 THR 22 H 0.00 0.04 0.23 -0.55 8.28 8.01 1s1qB1 THR 22 HA 0.02 0.25 0.64 -0.75 4.39 4.54 1s1qB1 THR 22 HB 0.02 0.28 0.23 -0.04 4.32 4.81 1s1qB1 THR 22 HG23 0.00 0.03 0.08 -0.04 1.22 1.29 1s1qB1 ILE 23 H 0.06 0.69 0.18 -0.55 8.25 8.63 1s1qB1 ILE 23 HA 0.02 0.04 0.39 -0.75 4.18 3.88 1s1qB1 ILE 23 HB 0.06 0.07 -0.17 -0.04 1.89 1.82 1s1qB1 ILE 23 HG12 0.18 0.19 -0.19 -0.04 1.49 1.63 1s1qB1 ILE 23 HG13 0.10 -0.12 -0.24 -0.04 1.21 0.91 1s1qB1 ILE 23 HG23 0.01 -0.00 -0.31 -0.04 0.93 0.59 1s1qB1 ILE 23 HD13 0.01 -0.01 -0.20 -0.04 0.88 0.65 1s1qB1 GLU 24 H 0.02 0.55 0.04 -0.55 8.60 8.67 1s1qB1 GLU 24 HA 0.01 0.07 0.48 -0.75 4.29 4.10 1s1qB1 GLU 24 HB2 0.01 0.05 0.10 -0.04 2.09 2.21 1s1qB1 GLU 24 HB3 0.01 -0.01 0.05 -0.04 1.99 1.99 1s1qB1 GLU 24 HG2 0.01 0.03 -0.04 -0.04 2.34 2.30 1s1qB1 GLU 24 HG3 0.01 -0.02 -0.15 -0.04 2.34 2.14 1s1qB1 ASN 25 H 0.01 0.11 -0.27 -0.55 8.53 7.83 1s1qB1 ASN 25 HA -0.00 0.06 0.39 -0.75 4.76 4.45 1s1qB1 ASN 25 HB2 -0.00 0.21 0.06 -0.04 2.88 3.11 1s1qB1 ASN 25 HB3 -0.01 0.03 -0.04 -0.04 2.79 2.73 1s1qB1 ASN 25 HD21 -0.00 0.05 0.02 -0.04 7.03 7.06 1s1qB1 ASN 25 HD22 -0.00 -0.01 -0.01 -0.04 7.74 7.68 1s1qB1 VAL 26 H 0.00 0.43 -0.31 -0.55 8.24 7.81 1s1qB1 VAL 26 HA -0.01 0.05 0.48 -0.75 4.13 3.89 1s1qB1 VAL 26 HB -0.01 0.15 0.08 -0.04 2.12 2.30 1s1qB1 VAL 26 HG13 -0.02 -0.01 -0.18 -0.04 0.97 0.72 1s1qB1 VAL 26 HG23 -0.02 0.05 -0.09 -0.04 0.95 0.85 1s1qB1 LYS 27 H 0.00 0.55 -0.10 -0.55 8.42 8.32 1s1qB1 LYS 27 HA -0.00 0.02 0.39 -0.75 4.32 3.98 1s1qB1 LYS 27 HB2 0.00 0.09 0.18 -0.04 1.87 2.11 1s1qB1 LYS 27 HB3 0.00 -0.04 0.08 -0.04 1.79 1.79 1s1qB1 LYS 27 HG2 0.00 -0.04 -0.07 -0.04 1.46 1.32 1s1qB1 LYS 27 HG3 0.01 0.18 -0.01 -0.04 1.46 1.59 1s1qB1 LYS 27 HD2 0.01 -0.12 -0.06 -0.04 1.69 1.48 1s1qB1 LYS 27 HD3 0.01 0.18 0.05 -0.04 1.68 1.87 1s1qB1 LYS 27 HE2 0.01 -0.06 -0.21 -0.04 2.99 2.68 1s1qB1 LYS 27 HE3 0.01 -0.09 -0.16 -0.04 2.99 2.71 1s1qB1 ALA 28 H -0.00 0.46 -0.25 -0.55 8.40 8.06 1s1qB1 ALA 28 HA -0.00 0.03 0.44 -0.75 4.34 4.05 1s1qB1 ALA 28 HB3 -0.00 0.02 0.09 -0.04 1.41 1.48 1s1qB1 LYS 29 H -0.01 0.40 -0.28 -0.55 8.42 7.99 1s1qB1 LYS 29 HA -0.01 0.04 0.54 -0.75 4.32 4.14 1s1qB1 LYS 29 HB2 -0.02 0.13 0.18 -0.04 1.87 2.12 1s1qB1 LYS 29 HB3 -0.02 -0.04 0.02 -0.04 1.79 1.70 1s1qB1 LYS 29 HG2 -0.02 -0.03 0.06 -0.04 1.46 1.42 1s1qB1 LYS 29 HG3 -0.01 0.08 0.07 -0.04 1.46 1.56 1s1qB1 LYS 29 HD2 -0.02 -0.06 -0.03 -0.04 1.69 1.54 1s1qB1 LYS 29 HD3 -0.03 0.09 0.02 -0.04 1.68 1.72 1s1qB1 LYS 29 HE2 -0.01 -0.05 -0.05 -0.04 2.99 2.83 1s1qB1 LYS 29 HE3 -0.02 -0.13 0.04 -0.04 2.99 2.83 1s1qB1 ILE 30 H -0.01 0.48 -0.19 -0.55 8.25 7.99 1s1qB1 ILE 30 HA -0.01 0.05 0.47 -0.75 4.18 3.93 1s1qB1 ILE 30 HB -0.00 0.14 0.10 -0.04 1.89 2.09 1s1qB1 ILE 30 HG12 -0.01 -0.02 -0.09 -0.04 1.49 1.33 1s1qB1 ILE 30 HG13 -0.01 0.10 -0.06 -0.04 1.21 1.21 1s1qB1 ILE 30 HG23 0.00 -0.02 -0.18 -0.04 0.93 0.69 1s1qB1 ILE 30 HD13 -0.00 -0.03 -0.19 -0.04 0.88 0.62 1s1qB1 GLN 31 H -0.00 0.59 -0.13 -0.55 8.47 8.38 1s1qB1 GLN 31 HA -0.00 -0.04 0.41 -0.75 4.36 3.98 1s1qB1 GLN 31 HB2 0.00 0.16 0.08 -0.04 2.15 2.35 1s1qB1 GLN 31 HB3 -0.00 0.07 0.14 -0.04 2.02 2.19 1s1qB1 GLN 31 HG2 -0.00 -0.00 -0.32 -0.04 2.40 2.03 1s1qB1 GLN 31 HG3 0.00 -0.01 -0.34 -0.04 2.39 2.00 1s1qB1 GLN 31 HE21 0.00 -0.07 -0.02 -0.04 6.97 6.84 1s1qB1 GLN 31 HE22 0.00 0.07 -0.16 -0.04 7.69 7.56 1s1qB1 ASP 32 H -0.00 0.43 -0.27 -0.55 8.40 8.01 1s1qB1 ASP 32 HA -0.00 0.04 0.45 -0.75 4.63 4.36 1s1qB1 ASP 32 HB2 -0.01 0.10 0.14 -0.04 2.71 2.90 1s1qB1 ASP 32 HB3 -0.01 -0.04 0.03 -0.04 2.70 2.64 1s1qB1 LYS 33 H -0.01 0.29 -0.35 -0.55 8.42 7.80 1s1qB1 LYS 33 HA -0.01 0.07 0.58 -0.75 4.32 4.20 1s1qB1 LYS 33 HB2 -0.01 0.09 0.19 -0.04 1.87 2.10 1s1qB1 LYS 33 HB3 -0.01 -0.05 -0.03 -0.04 1.79 1.67 1s1qB1 LYS 33 HG2 -0.01 -0.02 0.06 -0.04 1.46 1.44 1s1qB1 LYS 33 HG3 -0.02 -0.00 0.03 -0.04 1.46 1.43 1s1qB1 LYS 33 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.61 1s1qB1 LYS 33 HD3 -0.01 -0.03 0.05 -0.04 1.68 1.65 1s1qB1 LYS 33 HE2 -0.03 0.10 0.13 -0.04 2.99 3.16 1s1qB1 LYS 33 HE3 -0.02 -0.09 0.11 -0.04 2.99 2.95 1s1qB1 GLU 34 H -0.00 0.26 -0.12 -0.55 8.60 8.19 1s1qB1 GLU 34 HA 0.00 0.19 0.91 -0.75 4.29 4.64 1s1qB1 GLU 34 HB2 0.00 0.03 -0.00 -0.04 2.09 2.07 1s1qB1 GLU 34 HB3 0.00 -0.06 0.04 -0.04 1.99 1.93 1s1qB1 GLU 34 HG2 -0.00 -0.07 -0.41 -0.04 2.34 1.82 1s1qB1 GLU 34 HG3 0.00 -0.05 -0.10 -0.04 2.34 2.15 1s1qB1 GLY 35 H -0.00 0.52 0.16 -0.55 8.43 8.56 1s1qB1 GLY 35 HA2 0.00 0.06 0.34 -0.51 4.01 3.90 1s1qB1 GLY 35 HA3 0.00 0.09 0.59 -0.51 4.01 4.18 1s1qB1 ILE 36 H 0.00 0.05 -0.33 -0.55 8.25 7.42 1s1qB1 ILE 36 HA 0.00 0.11 0.34 -0.75 4.18 3.88 1s1qB1 ILE 36 HB 0.00 -0.06 -0.11 -0.04 1.89 1.68 1s1qB1 ILE 36 HG12 0.00 0.01 -0.10 -0.04 1.49 1.37 1s1qB1 ILE 36 HG13 0.00 0.03 -0.18 -0.04 1.21 1.02 1s1qB1 ILE 36 HG23 0.01 0.04 -0.25 -0.04 0.93 0.69 1s1qB1 ILE 36 HD13 0.01 -0.01 -0.13 -0.04 0.88 0.71 1s1qB1 PRO 37 HA 0.00 0.15 0.43 -0.51 4.44 4.51 1s1qB1 PRO 37 HB2 0.00 -0.14 0.03 -0.04 2.28 2.12 1s1qB1 PRO 37 HB3 0.00 0.07 0.11 -0.04 2.02 2.16 1s1qB1 PRO 37 HG2 0.00 -0.03 0.08 -0.04 2.03 2.04 1s1qB1 PRO 37 HG3 0.00 0.08 0.10 -0.04 2.03 2.17 1s1qB1 PRO 37 HD2 0.00 0.05 0.18 -0.04 3.68 3.87 1s1qB1 PRO 37 HD3 0.00 0.33 0.29 -0.04 3.65 4.23 1s1qB1 PRO 38 HA 0.00 0.11 0.43 -0.51 4.44 4.48 1s1qB1 PRO 38 HB2 0.00 -0.01 0.05 -0.04 2.28 2.28 1s1qB1 PRO 38 HB3 0.01 0.00 0.05 -0.04 2.02 2.04 1s1qB1 PRO 38 HG2 0.00 0.02 0.04 -0.04 2.03 2.05 1s1qB1 PRO 38 HG3 0.00 0.08 -0.13 -0.04 2.03 1.94 1s1qB1 PRO 38 HD2 0.00 0.06 0.20 -0.04 3.68 3.90 1s1qB1 PRO 38 HD3 0.00 0.24 0.18 -0.04 3.65 4.03 1s1qB1 ASP 39 H 0.00 0.10 -0.20 -0.55 8.40 7.76 1s1qB1 ASP 39 HA 0.01 0.13 0.41 -0.75 4.63 4.42 1s1qB1 ASP 39 HB2 0.01 0.03 0.12 -0.04 2.71 2.82 1s1qB1 ASP 39 HB3 0.01 -0.02 0.07 -0.04 2.70 2.71 1s1qB1 GLN 40 H 0.01 0.39 -0.46 -0.55 8.47 7.86 1s1qB1 GLN 40 HA 0.01 0.13 0.85 -0.75 4.36 4.59 1s1qB1 GLN 40 HB2 0.01 0.16 0.05 -0.04 2.15 2.32 1s1qB1 GLN 40 HB3 0.01 -0.06 0.15 -0.04 2.02 2.07 1s1qB1 GLN 40 HG2 0.01 0.01 -0.02 -0.04 2.40 2.35 1s1qB1 GLN 40 HG3 0.00 -0.08 -0.10 -0.04 2.39 2.17 1s1qB1 GLN 40 HE21 0.00 0.00 -0.00 -0.04 6.97 6.93 1s1qB1 GLN 40 HE22 0.01 0.01 0.02 -0.04 7.69 7.68 1s1qB1 GLN 41 H 0.01 0.44 -0.24 -0.55 8.47 8.13 1s1qB1 GLN 41 HA 0.01 0.13 0.72 -0.75 4.36 4.47 1s1qB1 GLN 41 HB2 0.01 0.13 0.12 -0.04 2.15 2.37 1s1qB1 GLN 41 HB3 0.01 -0.05 -0.13 -0.04 2.02 1.80 1s1qB1 GLN 41 HG2 0.01 -0.02 -0.22 -0.04 2.40 2.12 1s1qB1 GLN 41 HG3 0.01 0.15 -0.28 -0.04 2.39 2.22 1s1qB1 GLN 41 HE21 0.00 0.21 -0.02 -0.04 6.97 7.12 1s1qB1 GLN 41 HE22 0.00 0.16 -0.58 -0.04 7.69 7.23 1s1qB1 ARG 42 H 0.01 0.54 0.31 -0.55 8.46 8.77 1s1qB1 ARG 42 HA 0.01 0.13 0.78 -0.75 4.34 4.50 1s1qB1 ARG 42 HB2 0.02 0.01 0.18 -0.04 1.90 2.06 1s1qB1 ARG 42 HB3 0.01 -0.03 0.01 -0.04 1.80 1.75 1s1qB1 ARG 42 HG2 0.01 0.01 -0.03 -0.04 1.67 1.62 1s1qB1 ARG 42 HG3 0.01 0.01 -0.33 -0.04 1.67 1.32 1s1qB1 ARG 42 HD2 0.01 -0.02 -0.13 -0.04 3.22 3.03 1s1qB1 ARG 42 HD3 0.01 0.01 -0.20 -0.04 3.22 3.00 1s1qB1 LEU 43 H 0.01 0.21 0.13 -0.55 8.37 8.16 1s1qB1 LEU 43 HA 0.03 0.36 1.05 -0.75 4.35 5.03 1s1qB1 LEU 43 HB2 -0.01 -0.04 0.04 -0.04 1.64 1.59 1s1qB1 LEU 43 HB3 -0.00 0.00 -0.08 -0.04 1.64 1.52 1s1qB1 LEU 43 HG 0.01 -0.04 -0.34 -0.04 1.64 1.22 1s1qB1 LEU 43 HD13 -0.01 -0.01 -0.16 -0.04 0.93 0.72 1s1qB1 LEU 43 HD23 0.01 0.04 -0.17 -0.04 0.89 0.73 1s1qB1 ILE 44 H 0.08 0.48 0.37 -0.55 8.25 8.62 1s1qB1 ILE 44 HA 0.02 0.28 1.08 -0.75 4.18 4.82 1s1qB1 ILE 44 HB 0.09 0.03 0.08 -0.04 1.89 2.04 1s1qB1 ILE 44 HG12 0.01 0.00 -0.19 -0.04 1.49 1.28 1s1qB1 ILE 44 HG13 0.03 -0.09 -0.71 -0.04 1.21 0.39 1s1qB1 ILE 44 HG23 -0.00 -0.01 -0.24 -0.04 0.93 0.63 1s1qB1 ILE 44 HD13 0.02 0.00 -0.17 -0.04 0.88 0.69 1s1qB1 PHE 45 H 0.07 0.76 0.29 -0.55 8.34 8.91 1s1qB1 PHE 45 HA 0.04 0.15 0.88 -0.75 4.62 4.93 1s1qB1 PHE 45 HB2 -0.05 0.01 -0.10 -0.04 3.15 2.97 1s1qB1 PHE 45 HB3 -0.13 -0.00 0.07 -0.04 3.06 2.96 1s1qB1 PHE 45 HD2 0.00 0.08 -0.04 -0.04 7.28 7.29 1s1qB1 PHE 45 HE2 0.04 0.02 -0.02 -0.04 7.38 7.38 1s1qB1 PHE 45 HZ 0.03 0.01 -0.00 -0.04 7.32 7.32 1s1qB1 ALA 46 H -0.35 0.21 0.13 -0.55 8.40 7.84 1s1qB1 ALA 46 HA -0.29 0.04 0.36 -0.75 4.34 3.69 1s1qB1 ALA 46 HB3 -0.64 0.05 0.00 -0.04 1.41 0.78 1s1qB1 GLY 47 H -0.10 0.02 -0.26 -0.55 8.43 7.53 1s1qB1 GLY 47 HA2 -0.05 -0.03 0.24 -0.51 4.01 3.66 1s1qB1 GLY 47 HA3 -0.05 0.18 0.62 -0.51 4.01 4.25 1s1qB1 LYS 48 H -0.02 0.44 -0.20 -0.55 8.42 8.08 1s1qB1 LYS 48 HA 0.01 0.17 0.94 -0.75 4.32 4.68 1s1qB1 LYS 48 HB2 0.06 0.11 -0.04 -0.04 1.87 1.96 1s1qB1 LYS 48 HB3 -0.01 -0.07 -0.09 -0.04 1.79 1.58 1s1qB1 LYS 48 HG2 0.09 0.05 -0.04 -0.04 1.46 1.51 1s1qB1 LYS 48 HG3 0.06 0.02 0.00 -0.04 1.46 1.50 1s1qB1 LYS 48 HD2 0.15 0.05 -0.04 -0.04 1.69 1.81 1s1qB1 LYS 48 HD3 0.30 -0.03 -0.05 -0.04 1.68 1.86 1s1qB1 LYS 48 HE2 0.09 -0.00 -0.01 -0.04 2.99 3.04 1s1qB1 LYS 48 HE3 0.13 0.01 -0.01 -0.04 2.99 3.08 1s1qB1 GLN 49 H 0.01 0.17 0.13 -0.55 8.47 8.23 1s1qB1 GLN 49 HA -0.01 0.18 0.93 -0.75 4.36 4.71 1s1qB1 GLN 49 HB2 0.01 -0.02 0.09 -0.04 2.15 2.19 1s1qB1 GLN 49 HB3 0.01 -0.03 0.14 -0.04 2.02 2.11 1s1qB1 GLN 49 HG2 0.01 0.09 -0.14 -0.04 2.40 2.33 1s1qB1 GLN 49 HG3 0.01 0.04 0.04 -0.04 2.39 2.44 1s1qB1 GLN 49 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 1s1qB1 GLN 49 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.63 1s1qB1 LEU 50 H -0.06 0.63 0.27 -0.55 8.37 8.66 1s1qB1 LEU 50 HA -0.24 0.03 0.35 -0.75 4.35 3.74 1s1qB1 LEU 50 HB2 -0.09 -0.03 -0.02 -0.04 1.64 1.46 1s1qB1 LEU 50 HB3 -0.25 -0.02 -0.07 -0.04 1.64 1.26 1s1qB1 LEU 50 HG -0.13 0.09 -0.14 -0.04 1.64 1.42 1s1qB1 LEU 50 HD13 -0.17 -0.01 -0.19 -0.04 0.93 0.52 1s1qB1 LEU 50 HD23 -0.84 -0.00 -0.16 -0.04 0.89 -0.16 1s1qB1 GLU 51 H 0.28 0.15 0.15 -0.55 8.60 8.64 1s1qB1 GLU 51 HA 0.07 0.19 0.73 -0.75 4.29 4.52 1s1qB1 GLU 51 HB2 0.17 -0.01 0.15 -0.04 2.09 2.35 1s1qB1 GLU 51 HB3 0.08 -0.09 0.04 -0.04 1.99 1.97 1s1qB1 GLU 51 HG2 0.06 0.03 -0.02 -0.04 2.34 2.38 1s1qB1 GLU 51 HG3 0.11 0.15 -0.06 -0.04 2.34 2.51 1s1qB1 ASP 52 H 0.04 0.23 0.17 -0.55 8.40 8.30 1s1qB1 ASP 52 HA 0.04 -0.01 0.19 -0.75 4.63 4.10 1s1qB1 ASP 52 HB2 0.03 -0.01 0.15 -0.04 2.71 2.84 1s1qB1 ASP 52 HB3 0.02 0.00 -0.01 -0.04 2.70 2.68 1s1qB1 GLY 53 H 0.04 0.05 -0.17 -0.55 8.43 7.80 1s1qB1 GLY 53 HA2 0.02 0.06 0.46 -0.51 4.01 4.03 1s1qB1 GLY 53 HA3 0.02 0.02 0.30 -0.51 4.01 3.84 1s1qB1 ARG 54 H 0.06 0.15 -0.11 -0.55 8.46 8.01 1s1qB1 ARG 54 HA -0.04 0.07 0.49 -0.75 4.34 4.11 1s1qB1 ARG 54 HB2 0.13 0.05 0.08 -0.04 1.90 2.13 1s1qB1 ARG 54 HB3 -0.28 0.01 0.11 -0.04 1.80 1.59 1s1qB1 ARG 54 HG2 -0.03 -0.06 0.00 -0.04 1.67 1.54 1s1qB1 ARG 54 HG3 0.02 -0.04 0.06 -0.04 1.67 1.67 1s1qB1 ARG 54 HD2 -0.34 0.02 0.02 -0.04 3.22 2.88 1s1qB1 ARG 54 HD3 -0.11 0.01 0.01 -0.04 3.22 3.08 1s1qB1 THR 55 H -0.08 0.05 0.19 -0.55 8.28 7.89 1s1qB1 THR 55 HA 0.03 0.25 0.92 -0.75 4.39 4.84 1s1qB1 THR 55 HB -0.00 0.23 0.04 -0.04 4.32 4.54 1s1qB1 THR 55 HG23 -0.02 0.01 -0.06 -0.04 1.22 1.11 1s1qB1 LEU 56 H 0.02 0.65 0.19 -0.55 8.37 8.68 1s1qB1 LEU 56 HA 0.08 0.02 0.46 -0.75 4.35 4.16 1s1qB1 LEU 56 HB2 -0.01 0.08 0.19 -0.04 1.64 1.86 1s1qB1 LEU 56 HB3 -0.04 0.06 0.00 -0.04 1.64 1.62 1s1qB1 LEU 56 HG -0.00 0.13 -0.04 -0.04 1.64 1.69 1s1qB1 LEU 56 HD13 -0.03 0.03 -0.13 -0.04 0.93 0.76 1s1qB1 LEU 56 HD23 -0.05 -0.02 -0.11 -0.04 0.89 0.68 1s1qB1 SER 57 H -0.01 0.59 0.05 -0.55 8.46 8.54 1s1qB1 SER 57 HA -0.01 0.08 0.43 -0.75 4.49 4.23 1s1qB1 SER 57 HB2 -0.02 0.16 -0.02 -0.04 3.95 4.02 1s1qB1 SER 57 HB3 -0.03 0.01 -0.12 -0.04 3.93 3.75 1s1qB1 ASP 58 H -0.07 0.07 -0.30 -0.55 8.40 7.55 1s1qB1 ASP 58 HA -0.11 0.07 0.40 -0.75 4.63 4.25 1s1qB1 ASP 58 HB2 -0.35 0.11 0.12 -0.04 2.71 2.55 1s1qB1 ASP 58 HB3 -0.34 0.04 0.06 -0.04 2.70 2.42 1s1qB1 TYR 59 H 0.00 0.33 -0.45 -0.55 8.29 7.63 1s1qB1 TYR 59 HA 0.02 0.15 0.74 -0.75 4.56 4.71 1s1qB1 TYR 59 HB2 -0.10 0.08 0.06 -0.04 3.06 3.06 1s1qB1 TYR 59 HB3 -0.03 -0.01 0.07 -0.04 2.98 2.97 1s1qB1 TYR 59 HD2 0.01 0.11 -0.06 -0.04 7.15 7.17 1s1qB1 TYR 59 HE2 0.02 0.02 -0.08 -0.04 6.85 6.76 1s1qB1 ASN 60 H 0.02 0.37 -0.32 -0.55 8.53 8.05 1s1qB1 ASN 60 HA 0.01 0.02 0.26 -0.75 4.76 4.30 1s1qB1 ASN 60 HB2 0.07 0.10 -0.14 -0.04 2.88 2.87 1s1qB1 ASN 60 HB3 0.05 -0.06 0.18 -0.04 2.79 2.91 1s1qB1 ASN 60 HD21 0.01 -0.04 -0.05 -0.04 7.03 6.91 1s1qB1 ASN 60 HD22 0.04 0.02 -0.20 -0.04 7.74 7.55 1s1qB1 ILE 61 H -0.04 0.36 -0.21 -0.55 8.25 7.81 1s1qB1 ILE 61 HA -0.26 0.05 0.49 -0.75 4.18 3.72 1s1qB1 ILE 61 HB -0.17 -0.07 0.06 -0.04 1.89 1.68 1s1qB1 ILE 61 HG12 -1.64 0.02 -0.08 -0.04 1.49 -0.25 1s1qB1 ILE 61 HG13 -0.35 0.06 -0.19 -0.04 1.21 0.69 1s1qB1 ILE 61 HG23 -0.28 -0.01 -0.20 -0.04 0.93 0.40 1s1qB1 ILE 61 HD13 -0.40 -0.02 -0.08 -0.04 0.88 0.34 1s1qB1 GLN 62 H -0.01 0.12 0.17 -0.55 8.47 8.21 1s1qB1 GLN 62 HA -0.01 0.12 0.56 -0.75 4.36 4.27 1s1qB1 GLN 62 HB2 0.05 0.07 0.04 -0.04 2.15 2.26 1s1qB1 GLN 62 HB3 0.02 -0.09 0.13 -0.04 2.02 2.04 1s1qB1 GLN 62 HG2 0.02 0.04 -0.30 -0.04 2.40 2.12 1s1qB1 GLN 62 HG3 0.06 0.05 0.09 -0.04 2.39 2.54 1s1qB1 GLN 62 HE21 0.03 -0.05 -0.01 -0.04 6.97 6.89 1s1qB1 GLN 62 HE22 0.03 0.10 -0.02 -0.04 7.69 7.75 1s1qB1 LYS 63 H 0.02 0.06 0.15 -0.55 8.42 8.10 1s1qB1 LYS 63 HA -0.00 0.16 0.32 -0.75 4.32 4.05 1s1qB1 LYS 63 HB2 -0.00 0.15 0.16 -0.04 1.87 2.13 1s1qB1 LYS 63 HB3 0.00 -0.06 0.15 -0.04 1.79 1.84 1s1qB1 LYS 63 HG2 0.03 -0.06 0.03 -0.04 1.46 1.43 1s1qB1 LYS 63 HG3 0.03 0.04 -0.09 -0.04 1.46 1.40 1s1qB1 LYS 63 HD2 0.01 0.02 0.03 -0.04 1.69 1.71 1s1qB1 LYS 63 HD3 0.01 -0.04 0.06 -0.04 1.68 1.67 1s1qB1 LYS 63 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 1s1qB1 LYS 63 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 1s1qB1 GLU 64 H 0.01 0.85 0.39 -0.55 8.60 9.30 1s1qB1 GLU 64 HA 0.18 0.03 0.27 -0.75 4.29 4.02 1s1qB1 GLU 64 HB2 0.13 0.15 0.14 -0.04 2.09 2.47 1s1qB1 GLU 64 HB3 0.29 -0.06 0.14 -0.04 1.99 2.32 1s1qB1 GLU 64 HG2 0.07 -0.07 -0.37 -0.04 2.34 1.93 1s1qB1 GLU 64 HG3 0.11 -0.04 -0.07 -0.04 2.34 2.30 1s1qB1 SER 65 H 0.09 0.34 -0.25 -0.55 8.46 8.09 1s1qB1 SER 65 HA 0.20 0.02 0.40 -0.75 4.49 4.35 1s1qB1 SER 65 HB2 0.01 -0.03 0.00 -0.04 3.95 3.89 1s1qB1 SER 65 HB3 0.17 -0.04 -0.01 -0.04 3.93 4.01 1s1qB1 THR 66 H 0.23 0.14 0.20 -0.55 8.28 8.30 1s1qB1 THR 66 HA 0.18 0.23 0.99 -0.75 4.39 5.04 1s1qB1 THR 66 HB 0.09 -0.06 0.14 -0.04 4.32 4.45 1s1qB1 THR 66 HG23 -0.18 -0.01 -0.22 -0.04 1.22 0.77 1s1qB1 LEU 67 H 0.06 0.72 0.31 -0.55 8.37 8.91 1s1qB1 LEU 67 HA 0.21 0.20 0.93 -0.75 4.35 4.94 1s1qB1 LEU 67 HB2 0.01 -0.01 0.08 -0.04 1.64 1.68 1s1qB1 LEU 67 HB3 0.04 -0.05 0.01 -0.04 1.64 1.60 1s1qB1 LEU 67 HG 0.01 0.08 -0.06 -0.04 1.64 1.62 1s1qB1 LEU 67 HD13 -0.03 -0.02 -0.13 -0.04 0.93 0.70 1s1qB1 LEU 67 HD23 -0.01 -0.01 -0.24 -0.04 0.89 0.59 1s1qB1 HIS 68 H 0.20 0.68 0.42 -0.55 8.41 9.16 1s1qB1 HIS 68 HA 0.03 0.28 1.06 -0.75 4.63 5.26 1s1qB1 HIS 68 HB2 0.01 -0.07 0.12 -0.04 3.26 3.29 1s1qB1 HIS 68 HB3 0.01 0.02 -0.04 -0.04 3.20 3.15 1s1qB1 HIS 68 HD2 0.03 0.05 -0.11 -0.04 6.97 6.89 1s1qB1 HIS 68 HE1 -0.01 0.03 -0.10 -0.04 7.75 7.62 1s1qB1 LEU 69 H 0.04 0.74 0.34 -0.55 8.37 8.95 1s1qB1 LEU 69 HA 0.04 0.32 0.94 -0.75 4.35 4.89 1s1qB1 LEU 69 HB2 0.01 -0.04 -0.11 -0.04 1.64 1.46 1s1qB1 LEU 69 HB3 0.02 -0.01 -0.02 -0.04 1.64 1.58 1s1qB1 LEU 69 HG 0.02 -0.04 -0.38 -0.04 1.64 1.19 1s1qB1 LEU 69 HD13 0.01 0.05 -0.09 -0.04 0.93 0.85 1s1qB1 LEU 69 HD23 0.01 -0.01 -0.15 -0.04 0.89 0.70 1s1qB1 VAL 70 H 0.03 0.54 0.32 -0.55 8.24 8.58 1s1qB1 VAL 70 HA 0.02 0.09 0.65 -0.75 4.13 4.14 1s1qB1 VAL 70 HB 0.02 -0.02 0.18 -0.04 2.12 2.26 1s1qB1 VAL 70 HG13 0.03 0.01 -0.23 -0.04 0.97 0.75 1s1qB1 VAL 70 HG23 0.01 0.02 -0.12 -0.04 0.95 0.82 1s1qB1 LEU 71 H 0.01 0.12 0.16 -0.55 8.37 8.12 1s1qB1 LEU 71 HA 0.01 0.35 0.74 -0.75 4.35 4.70 1s1qB1 LEU 71 HB2 0.01 -0.05 0.10 -0.04 1.64 1.66 1s1qB1 LEU 71 HB3 0.01 0.09 0.04 -0.04 1.64 1.74 1s1qB1 LEU 71 HG 0.01 -0.12 -0.10 -0.04 1.64 1.40 1s1qB1 LEU 71 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.87 1s1qB1 LEU 71 HD23 0.01 0.02 -0.16 -0.04 0.89 0.71 1s1qB1 ARG 72 H 0.01 0.55 0.17 -0.55 8.46 8.64 1s1qB1 ARG 72 HA 0.01 0.06 0.15 -0.75 4.34 3.81 1s1qB1 ARG 72 HB2 0.01 0.08 0.12 -0.04 1.90 2.07 1s1qB1 ARG 72 HB3 0.01 -0.03 0.10 -0.04 1.80 1.83 1s1qB1 ARG 72 HG2 0.01 -0.03 0.04 -0.04 1.67 1.65 1s1qB1 ARG 72 HG3 0.01 -0.00 0.01 -0.04 1.67 1.65 1s1qB1 ARG 72 HD2 0.01 -0.04 0.02 -0.04 3.22 3.16 1s1qB1 ARG 72 HD3 0.01 0.20 0.08 -0.04 3.22 3.46