============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TRP 2 1.040 70.704 168.237 31.354 -99.200 -91.000 TRP6 2 1.020 71.689 170.100 32.424 -99.200 -91.000 HIS 7 0.900 60.636 177.112 40.417 -99.200 -91.000 HIS 9 0.900 63.565 180.064 46.251 -99.200 -91.000 PHE 20 1.000 66.288 196.252 50.540 -99.200 -91.000 PHE 26 1.000 66.828 183.124 37.845 -99.200 -91.000 TYR 45 0.840 64.409 185.782 32.663 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qa4S1 SER 1 HA 0.03 -0.12 0.21 -0.75 4.49 3.86 2qa4S1 SER 1 HB2 -0.04 -0.02 0.03 -0.04 3.95 3.88 2qa4S1 SER 1 HB3 -0.04 -0.01 0.01 -0.04 3.93 3.84 2qa4S1 TRP 2 H 0.08 0.04 0.07 -0.55 7.97 7.61 2qa4S1 TRP 2 HA -0.00 0.15 0.67 -0.75 4.62 4.69 2qa4S1 TRP 2 HB2 0.00 0.04 0.01 -0.04 3.23 3.24 2qa4S1 TRP 2 HB3 0.00 0.02 0.05 -0.04 3.23 3.26 2qa4S1 TRP 2 HD1 -0.00 0.03 0.04 -0.04 7.22 7.25 2qa4S1 TRP 2 HE1 -0.00 0.02 -0.02 -0.04 10.20 10.16 2qa4S1 TRP 2 HE3 -0.00 0.21 -0.49 -0.04 7.59 7.27 2qa4S1 TRP 2 HZ2 -0.00 0.03 -0.09 -0.04 7.44 7.34 2qa4S1 TRP 2 HZ3 -0.01 -0.03 -0.12 -0.04 7.13 6.94 2qa4S1 TRP 2 HH2 -0.01 -0.05 -0.20 -0.04 7.19 6.90 2qa4S1 ASP 3 H 0.21 0.15 0.16 -0.55 8.40 8.37 2qa4S1 ASP 3 HA -0.02 0.10 0.71 -0.75 4.63 4.66 2qa4S1 ASP 3 HB2 0.09 -0.01 0.09 -0.04 2.71 2.84 2qa4S1 ASP 3 HB3 0.05 0.10 -0.03 -0.04 2.70 2.77 2qa4S1 VAL 4 H -0.02 0.15 0.12 -0.55 8.24 7.94 2qa4S1 VAL 4 HA 0.33 0.01 0.44 -0.75 4.13 4.16 2qa4S1 VAL 4 HB -0.01 -0.03 0.13 -0.04 2.12 2.17 2qa4S1 VAL 4 HG13 0.09 0.00 -0.20 -0.04 0.97 0.83 2qa4S1 VAL 4 HG23 -0.14 0.02 0.02 -0.04 0.95 0.81 2qa4S1 ILE 5 H -0.01 0.10 0.04 -0.55 8.25 7.83 2qa4S1 ILE 5 HA -0.04 0.07 0.62 -0.75 4.18 4.07 2qa4S1 ILE 5 HB -0.05 0.04 0.05 -0.04 1.89 1.89 2qa4S1 ILE 5 HG12 -0.25 -0.01 -0.12 -0.04 1.49 1.08 2qa4S1 ILE 5 HG13 -0.09 -0.12 -0.02 -0.04 1.21 0.94 2qa4S1 ILE 5 HG23 -0.22 0.01 -0.19 -0.04 0.93 0.49 2qa4S1 ILE 5 HD13 -0.16 0.03 -0.17 -0.04 0.88 0.54 2qa4S1 LYS 6 H 0.01 0.58 0.44 -0.55 8.42 8.90 2qa4S1 LYS 6 HA 0.10 0.13 0.75 -0.75 4.32 4.55 2qa4S1 LYS 6 HB2 0.05 0.08 0.05 -0.04 1.87 2.01 2qa4S1 LYS 6 HB3 0.27 -0.02 -0.03 -0.04 1.79 1.97 2qa4S1 LYS 6 HG2 0.11 0.02 -0.04 -0.04 1.46 1.50 2qa4S1 LYS 6 HG3 0.09 0.00 -0.14 -0.04 1.46 1.37 2qa4S1 LYS 6 HD2 0.06 -0.04 -0.27 -0.04 1.69 1.41 2qa4S1 LYS 6 HD3 0.11 0.02 -0.08 -0.04 1.68 1.68 2qa4S1 LYS 6 HE2 0.06 0.03 -0.04 -0.04 2.99 3.00 2qa4S1 LYS 6 HE3 0.05 -0.07 -0.12 -0.04 2.99 2.80 2qa4S1 HIS 7 H -0.05 0.28 0.31 -0.55 8.41 8.40 2qa4S1 HIS 7 HA 0.11 0.12 0.35 -0.75 4.63 4.45 2qa4S1 HIS 7 HB2 0.09 0.07 0.12 -0.04 3.26 3.50 2qa4S1 HIS 7 HB3 0.07 0.24 0.04 -0.04 3.20 3.50 2qa4S1 HIS 7 HD2 0.06 -0.02 -0.26 -0.04 6.97 6.72 2qa4S1 HIS 7 HE1 0.14 -0.04 -0.13 -0.04 7.75 7.69 2qa4S1 PRO 8 HA 0.35 0.07 0.67 -0.51 4.44 5.02 2qa4S1 PRO 8 HB2 0.13 0.00 0.05 -0.04 2.28 2.41 2qa4S1 PRO 8 HB3 0.12 0.07 0.04 -0.04 2.02 2.21 2qa4S1 PRO 8 HG2 0.20 0.08 0.06 -0.04 2.03 2.32 2qa4S1 PRO 8 HG3 0.33 0.04 0.01 -0.04 2.03 2.37 2qa4S1 PRO 8 HD2 0.23 0.13 0.21 -0.04 3.68 4.20 2qa4S1 PRO 8 HD3 0.23 0.14 0.18 -0.04 3.65 4.16 2qa4S1 HIS 9 H 0.05 0.42 0.17 -0.55 8.41 8.51 2qa4S1 HIS 9 HA 0.04 0.08 0.49 -0.75 4.63 4.48 2qa4S1 HIS 9 HB2 -0.07 0.03 -0.26 -0.04 3.26 2.92 2qa4S1 HIS 9 HB3 -0.09 -0.07 -0.08 -0.04 3.20 2.92 2qa4S1 HIS 9 HD2 0.06 0.05 -0.11 -0.04 6.97 6.93 2qa4S1 HIS 9 HE1 -0.01 -0.05 -0.11 -0.04 7.75 7.54 2qa4S1 VAL 10 H -0.12 0.26 0.14 -0.55 8.24 7.98 2qa4S1 VAL 10 HA -0.12 0.12 0.93 -0.75 4.13 4.31 2qa4S1 VAL 10 HB -0.04 0.06 -0.04 -0.04 2.12 2.06 2qa4S1 VAL 10 HG13 -0.01 0.06 0.12 -0.04 0.97 1.10 2qa4S1 VAL 10 HG23 -0.05 -0.01 -0.13 -0.04 0.95 0.71 2qa4S1 THR 11 H -0.14 0.26 0.16 -0.55 8.28 8.01 2qa4S1 THR 11 HA -0.11 0.27 0.75 -0.75 4.39 4.55 2qa4S1 THR 11 HB -0.07 -0.05 0.09 -0.04 4.32 4.25 2qa4S1 THR 11 HG23 -0.35 0.04 -0.27 -0.04 1.22 0.60 2qa4S1 GLU 12 H -0.05 0.24 0.15 -0.55 8.60 8.39 2qa4S1 GLU 12 HA -0.04 0.12 0.34 -0.75 4.29 3.96 2qa4S1 GLU 12 HB2 -0.01 -0.01 0.09 -0.04 2.09 2.11 2qa4S1 GLU 12 HB3 -0.01 0.07 0.08 -0.04 1.99 2.09 2qa4S1 GLU 12 HG2 -0.01 0.08 0.06 -0.04 2.34 2.42 2qa4S1 GLU 12 HG3 -0.03 0.00 0.11 -0.04 2.34 2.38 2qa4S1 LYS 13 H -0.02 0.08 -0.19 -0.55 8.42 7.73 2qa4S1 LYS 13 HA -0.02 0.11 0.42 -0.75 4.32 4.08 2qa4S1 LYS 13 HB2 0.00 0.02 0.06 -0.04 1.87 1.91 2qa4S1 LYS 13 HB3 0.01 -0.01 0.00 -0.04 1.79 1.75 2qa4S1 LYS 13 HG2 -0.01 -0.01 -0.13 -0.04 1.46 1.28 2qa4S1 LYS 13 HG3 0.00 0.02 0.02 -0.04 1.46 1.46 2qa4S1 LYS 13 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 2qa4S1 LYS 13 HD3 0.02 0.01 -0.08 -0.04 1.68 1.58 2qa4S1 LYS 13 HE2 0.00 0.00 -0.07 -0.04 2.99 2.88 2qa4S1 LYS 13 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 2qa4S1 ALA 14 H -0.05 0.01 -0.23 -0.55 8.40 7.58 2qa4S1 ALA 14 HA -0.06 0.03 0.31 -0.75 4.34 3.87 2qa4S1 ALA 14 HB3 -0.07 -0.04 0.15 -0.04 1.41 1.41 2qa4S1 MET 15 H -0.09 0.47 -0.24 -0.55 8.47 8.06 2qa4S1 MET 15 HA -0.13 0.05 0.41 -0.75 4.52 4.09 2qa4S1 MET 15 HB2 -0.10 0.15 0.15 -0.04 2.15 2.32 2qa4S1 MET 15 HB3 -0.12 -0.02 0.01 -0.04 2.03 1.86 2qa4S1 MET 15 HG2 -0.08 0.09 -0.02 -0.04 2.63 2.57 2qa4S1 MET 15 HG3 -0.06 -0.04 -0.07 -0.04 2.56 2.35 2qa4S1 MET 15 HE3 -0.05 0.00 -0.03 -0.04 2.10 1.99 2qa4S1 ASN 16 H -0.12 0.41 -0.05 -0.55 8.53 8.22 2qa4S1 ASN 16 HA -0.53 -0.02 0.40 -0.75 4.76 3.86 2qa4S1 ASN 16 HB2 -0.05 0.18 0.24 -0.04 2.88 3.21 2qa4S1 ASN 16 HB3 0.00 -0.02 -0.01 -0.04 2.79 2.72 2qa4S1 ASN 16 HD21 0.04 -0.03 -0.03 -0.04 7.03 6.97 2qa4S1 ASN 16 HD22 0.02 -0.04 0.03 -0.04 7.74 7.71 2qa4S1 ASP 17 H -0.10 0.44 -0.10 -0.55 8.40 8.09 2qa4S1 ASP 17 HA -0.05 0.02 0.32 -0.75 4.63 4.16 2qa4S1 ASP 17 HB2 -0.08 0.14 0.05 -0.04 2.71 2.78 2qa4S1 ASP 17 HB3 -0.06 -0.05 -0.06 -0.04 2.70 2.49 2qa4S1 MET 18 H -0.16 0.43 -0.29 -0.55 8.47 7.90 2qa4S1 MET 18 HA -0.11 -0.19 0.54 -0.75 4.52 4.01 2qa4S1 MET 18 HB2 -0.14 0.17 0.24 -0.04 2.15 2.38 2qa4S1 MET 18 HB3 -0.15 0.10 0.29 -0.04 2.03 2.22 2qa4S1 MET 18 HG2 -0.10 -0.09 -0.21 -0.04 2.63 2.18 2qa4S1 MET 18 HG3 -0.10 -0.07 -0.09 -0.04 2.56 2.25 2qa4S1 MET 18 HE3 -0.10 -0.01 -0.00 -0.04 2.10 1.95 2qa4S1 ASP 19 H -0.35 0.75 0.11 -0.55 8.40 8.36 2qa4S1 ASP 19 HA -0.15 -0.02 0.49 -0.75 4.63 4.21 2qa4S1 ASP 19 HB2 -1.26 0.01 0.24 -0.04 2.71 1.66 2qa4S1 ASP 19 HB3 -0.38 -0.01 0.06 -0.04 2.70 2.33 2qa4S1 PHE 20 H -0.84 0.42 0.13 -0.55 8.34 7.49 2qa4S1 PHE 20 HA -0.01 0.12 0.46 -0.75 4.62 4.44 2qa4S1 PHE 20 HB2 -0.01 0.02 0.01 -0.04 3.15 3.13 2qa4S1 PHE 20 HB3 -0.01 -0.02 0.14 -0.04 3.06 3.14 2qa4S1 PHE 20 HD2 -0.01 0.01 -0.07 -0.04 7.28 7.17 2qa4S1 PHE 20 HE2 -0.01 -0.02 0.01 -0.04 7.38 7.32 2qa4S1 PHE 20 HZ -0.01 -0.01 0.01 -0.04 7.32 7.27 2qa4S1 GLN 21 H -0.03 0.18 -0.37 -0.55 8.47 7.70 2qa4S1 GLN 21 HA 0.04 0.19 0.97 -0.75 4.36 4.81 2qa4S1 GLN 21 HB2 -0.01 0.15 0.09 -0.04 2.15 2.34 2qa4S1 GLN 21 HB3 0.01 -0.08 0.05 -0.04 2.02 1.96 2qa4S1 GLN 21 HG2 0.06 0.10 -0.06 -0.04 2.40 2.46 2qa4S1 GLN 21 HG3 0.09 -0.08 -0.38 -0.04 2.39 1.97 2qa4S1 GLN 21 HE21 0.02 -0.05 -0.04 -0.04 6.97 6.86 2qa4S1 GLN 21 HE22 0.04 0.04 -0.03 -0.04 7.69 7.69 2qa4S1 ASN 22 H -0.04 0.23 0.08 -0.55 8.53 8.25 2qa4S1 ASN 22 HA -0.04 0.03 0.50 -0.75 4.76 4.50 2qa4S1 ASN 22 HB2 -0.00 -0.00 -0.26 -0.04 2.88 2.58 2qa4S1 ASN 22 HB3 -0.01 0.13 0.37 -0.04 2.79 3.25 2qa4S1 ASN 22 HD21 0.00 0.39 0.14 -0.04 7.03 7.52 2qa4S1 ASN 22 HD22 0.00 0.26 0.12 -0.04 7.74 8.07 2qa4S1 LYS 23 H -0.07 0.24 -0.08 -0.55 8.42 7.96 2qa4S1 LYS 23 HA -0.06 0.24 1.05 -0.75 4.32 4.79 2qa4S1 LYS 23 HB2 -0.07 -0.07 -0.25 -0.04 1.87 1.44 2qa4S1 LYS 23 HB3 -0.08 -0.04 -0.23 -0.04 1.79 1.40 2qa4S1 LYS 23 HG2 -0.03 -0.01 -0.27 -0.04 1.46 1.11 2qa4S1 LYS 23 HG3 -0.03 0.13 -0.41 -0.04 1.46 1.11 2qa4S1 LYS 23 HD2 -0.02 -0.02 -0.13 -0.04 1.69 1.47 2qa4S1 LYS 23 HD3 -0.03 -0.06 -0.18 -0.04 1.68 1.37 2qa4S1 LYS 23 HE2 -0.01 -0.03 -0.16 -0.04 2.99 2.75 2qa4S1 LYS 23 HE3 -0.01 0.08 -0.11 -0.04 2.99 2.92 2qa4S1 LEU 24 H -0.13 0.83 0.36 -0.55 8.37 8.87 2qa4S1 LEU 24 HA -0.29 0.14 0.96 -0.75 4.35 4.41 2qa4S1 LEU 24 HB2 -0.19 0.01 0.12 -0.04 1.64 1.54 2qa4S1 LEU 24 HB3 -0.75 0.03 -0.06 -0.04 1.64 0.82 2qa4S1 LEU 24 HG -0.14 -0.05 -0.25 -0.04 1.64 1.16 2qa4S1 LEU 24 HD13 -0.07 0.00 -0.10 -0.04 0.93 0.72 2qa4S1 LEU 24 HD23 -0.21 0.02 -0.01 -0.04 0.89 0.64 2qa4S1 GLN 25 H -0.34 0.21 0.20 -0.55 8.47 7.98 2qa4S1 GLN 25 HA -0.26 0.34 1.08 -0.75 4.36 4.77 2qa4S1 GLN 25 HB2 -0.10 0.02 0.18 -0.04 2.15 2.21 2qa4S1 GLN 25 HB3 -0.02 -0.00 0.01 -0.04 2.02 1.96 2qa4S1 GLN 25 HG2 -0.07 0.05 -0.09 -0.04 2.40 2.25 2qa4S1 GLN 25 HG3 -0.10 -0.03 -0.15 -0.04 2.39 2.07 2qa4S1 GLN 25 HE21 -0.01 -0.06 -0.22 -0.04 6.97 6.63 2qa4S1 GLN 25 HE22 -0.05 0.03 -0.12 -0.04 7.69 7.52 2qa4S1 PHE 26 H -0.06 0.56 0.36 -0.55 8.34 8.65 2qa4S1 PHE 26 HA -0.05 0.03 1.08 -0.75 4.62 4.93 2qa4S1 PHE 26 HB2 -0.04 -0.05 -0.01 -0.04 3.15 3.01 2qa4S1 PHE 26 HB3 -0.05 -0.00 0.04 -0.04 3.06 3.01 2qa4S1 PHE 26 HD2 -0.04 -0.02 -0.14 -0.04 7.28 7.04 2qa4S1 PHE 26 HE2 -0.13 0.00 -0.13 -0.04 7.38 7.09 2qa4S1 PHE 26 HZ -0.37 0.02 -0.14 -0.04 7.32 6.80 2qa4S1 ALA 27 H 0.03 0.54 0.33 -0.55 8.40 8.75 2qa4S1 ALA 27 HA -0.11 0.22 0.95 -0.75 4.34 4.65 2qa4S1 ALA 27 HB3 -0.49 -0.02 0.11 -0.04 1.41 0.97 2qa4S1 VAL 28 H -0.01 0.64 0.25 -0.55 8.24 8.56 2qa4S1 VAL 28 HA 0.03 0.19 1.08 -0.75 4.13 4.68 2qa4S1 VAL 28 HB 0.06 0.17 0.09 -0.04 2.12 2.39 2qa4S1 VAL 28 HG13 0.05 -0.02 -0.33 -0.04 0.97 0.64 2qa4S1 VAL 28 HG23 0.04 0.05 -0.27 -0.04 0.95 0.73 2qa4S1 ASP 29 H 0.10 0.51 0.29 -0.55 8.40 8.74 2qa4S1 ASP 29 HA -0.02 0.04 0.50 -0.75 4.63 4.39 2qa4S1 ASP 29 HB2 0.18 0.36 0.23 -0.04 2.71 3.43 2qa4S1 ASP 29 HB3 0.02 -0.15 0.09 -0.04 2.70 2.61 2qa4S1 ASP 30 H -0.11 0.19 0.24 -0.55 8.40 8.17 2qa4S1 ASP 30 HA -0.06 0.12 0.30 -0.75 4.63 4.24 2qa4S1 ASP 30 HB2 -0.09 0.03 0.07 -0.04 2.71 2.67 2qa4S1 ASP 30 HB3 -0.06 -0.01 0.09 -0.04 2.70 2.68 2qa4S1 ARG 31 H -0.37 0.03 -0.44 -0.55 8.46 7.12 2qa4S1 ARG 31 HA -0.15 0.19 0.64 -0.75 4.34 4.26 2qa4S1 ARG 31 HB2 -0.95 0.00 -0.08 -0.04 1.90 0.82 2qa4S1 ARG 31 HB3 -0.28 0.01 0.05 -0.04 1.80 1.55 2qa4S1 ARG 31 HG2 -0.29 0.05 -0.09 -0.04 1.67 1.30 2qa4S1 ARG 31 HG3 -0.49 -0.11 -0.06 -0.04 1.67 0.97 2qa4S1 ARG 31 HD2 -1.28 -0.00 -0.04 -0.04 3.22 1.86 2qa4S1 ARG 31 HD3 -0.40 0.02 -0.03 -0.04 3.22 2.77 2qa4S1 ALA 32 H -0.09 0.28 -0.18 -0.55 8.40 7.87 2qa4S1 ALA 32 HA 0.33 -0.04 0.41 -0.75 4.34 4.29 2qa4S1 ALA 32 HB3 0.26 0.03 0.02 -0.04 1.41 1.67 2qa4S1 SER 33 H 0.13 0.07 0.19 -0.55 8.46 8.30 2qa4S1 SER 33 HA 0.04 0.20 0.43 -0.75 4.49 4.41 2qa4S1 SER 33 HB2 0.04 -0.02 0.14 -0.04 3.95 4.07 2qa4S1 SER 33 HB3 0.06 0.18 0.13 -0.04 3.93 4.26 2qa4S1 LYS 34 H 0.03 0.20 0.11 -0.55 8.42 8.21 2qa4S1 LYS 34 HA 0.04 0.10 0.27 -0.75 4.32 3.97 2qa4S1 LYS 34 HB2 0.02 -0.06 0.15 -0.04 1.87 1.94 2qa4S1 LYS 34 HB3 0.02 0.07 -0.01 -0.04 1.79 1.83 2qa4S1 LYS 34 HG2 0.02 0.01 -0.09 -0.04 1.46 1.35 2qa4S1 LYS 34 HG3 0.02 -0.03 0.06 -0.04 1.46 1.47 2qa4S1 LYS 34 HD2 0.01 -0.03 0.07 -0.04 1.69 1.70 2qa4S1 LYS 34 HD3 0.01 0.11 0.08 -0.04 1.68 1.84 2qa4S1 LYS 34 HE2 0.01 0.04 0.13 -0.04 2.99 3.13 2qa4S1 LYS 34 HE3 0.01 -0.04 0.05 -0.04 2.99 2.97 2qa4S1 GLY 35 H 0.03 0.11 -0.12 -0.55 8.43 7.90 2qa4S1 GLY 35 HA2 0.02 0.10 0.30 -0.51 4.01 3.93 2qa4S1 GLY 35 HA3 0.02 0.08 0.26 -0.51 4.01 3.86 2qa4S1 GLU 36 H 0.05 0.04 -0.33 -0.55 8.60 7.81 2qa4S1 GLU 36 HA 0.01 0.04 0.34 -0.75 4.29 3.93 2qa4S1 GLU 36 HB2 0.10 0.08 0.02 -0.04 2.09 2.25 2qa4S1 GLU 36 HB3 0.05 0.03 -0.04 -0.04 1.99 1.98 2qa4S1 GLU 36 HG2 0.03 0.05 0.01 -0.04 2.34 2.39 2qa4S1 GLU 36 HG3 0.07 -0.09 0.05 -0.04 2.34 2.33 2qa4S1 VAL 37 H 0.05 0.61 -0.28 -0.55 8.24 8.07 2qa4S1 VAL 37 HA 0.03 -0.03 0.23 -0.75 4.13 3.60 2qa4S1 VAL 37 HB 0.05 0.15 0.02 -0.04 2.12 2.30 2qa4S1 VAL 37 HG13 0.07 -0.03 -0.23 -0.04 0.97 0.74 2qa4S1 VAL 37 HG23 0.06 0.10 -0.22 -0.04 0.95 0.85 2qa4S1 ALA 38 H 0.03 0.52 -0.34 -0.55 8.40 8.07 2qa4S1 ALA 38 HA 0.04 -0.03 0.18 -0.75 4.34 3.77 2qa4S1 ALA 38 HB3 0.02 0.07 0.08 -0.04 1.41 1.53 2qa4S1 ASP 39 H 0.01 0.45 -0.00 -0.55 8.40 8.31 2qa4S1 ASP 39 HA 0.00 -0.00 0.33 -0.75 4.63 4.21 2qa4S1 ASP 39 HB2 -0.01 0.05 0.19 -0.04 2.71 2.90 2qa4S1 ASP 39 HB3 -0.02 -0.00 0.05 -0.04 2.70 2.69 2qa4S1 ALA 40 H -0.02 0.46 -0.04 -0.55 8.40 8.26 2qa4S1 ALA 40 HA -0.04 -0.01 0.27 -0.75 4.34 3.81 2qa4S1 ALA 40 HB3 -0.05 0.01 0.07 -0.04 1.41 1.40 2qa4S1 VAL 41 H 0.00 0.54 -0.56 -0.55 8.24 7.67 2qa4S1 VAL 41 HA 0.03 0.04 0.61 -0.75 4.13 4.06 2qa4S1 VAL 41 HB 0.05 0.16 0.10 -0.04 2.12 2.39 2qa4S1 VAL 41 HG13 0.11 -0.03 -0.23 -0.04 0.97 0.78 2qa4S1 VAL 41 HG23 -0.07 0.07 -0.09 -0.04 0.95 0.82 2qa4S1 GLU 42 H 0.03 0.56 0.16 -0.55 8.60 8.81 2qa4S1 GLU 42 HA 0.06 -0.09 0.33 -0.75 4.29 3.84 2qa4S1 GLU 42 HB2 0.02 0.09 0.18 -0.04 2.09 2.33 2qa4S1 GLU 42 HB3 0.02 0.04 0.08 -0.04 1.99 2.08 2qa4S1 GLU 42 HG2 0.04 0.00 -0.18 -0.04 2.34 2.16 2qa4S1 GLU 42 HG3 0.04 0.04 -0.03 -0.04 2.34 2.34 2qa4S1 GLU 43 H 0.01 0.55 -0.23 -0.55 8.60 8.39 2qa4S1 GLU 43 HA -0.01 0.06 0.40 -0.75 4.29 3.99 2qa4S1 GLU 43 HB2 -0.03 0.02 -0.03 -0.04 2.09 2.02 2qa4S1 GLU 43 HB3 -0.03 -0.00 -0.02 -0.04 1.99 1.89 2qa4S1 GLU 43 HG2 -0.02 -0.01 -0.05 -0.04 2.34 2.23 2qa4S1 GLU 43 HG3 -0.01 0.12 -0.06 -0.04 2.34 2.35 2qa4S1 GLN 44 H 0.01 0.31 -0.25 -0.55 8.47 8.00 2qa4S1 GLN 44 HA -0.15 0.09 0.56 -0.75 4.36 4.10 2qa4S1 GLN 44 HB2 0.05 0.05 0.20 -0.04 2.15 2.41 2qa4S1 GLN 44 HB3 -0.40 -0.04 0.03 -0.04 2.02 1.57 2qa4S1 GLN 44 HG2 -0.06 0.04 0.11 -0.04 2.40 2.45 2qa4S1 GLN 44 HG3 -0.06 -0.10 0.06 -0.04 2.39 2.25 2qa4S1 GLN 44 HE21 -0.08 -0.01 0.01 -0.04 6.97 6.86 2qa4S1 GLN 44 HE22 -0.07 -0.02 0.01 -0.04 7.69 7.57 2qa4S1 TYR 45 H 0.15 0.43 -0.15 -0.55 8.29 8.16 2qa4S1 TYR 45 HA 0.01 0.25 0.95 -0.75 4.56 5.02 2qa4S1 TYR 45 HB2 0.04 0.00 -0.07 -0.04 3.06 2.99 2qa4S1 TYR 45 HB3 0.04 -0.03 0.04 -0.04 2.98 2.99 2qa4S1 TYR 45 HD2 0.00 0.05 -0.06 -0.04 7.15 7.11 2qa4S1 TYR 45 HE2 -0.04 -0.02 -0.09 -0.04 6.85 6.66 2qa4S1 ASP 46 H 0.04 0.25 -0.20 -0.55 8.40 7.95 2qa4S1 ASP 46 HA 0.03 0.14 0.43 -0.75 4.63 4.47 2qa4S1 ASP 46 HB2 0.01 0.01 -0.11 -0.04 2.71 2.58 2qa4S1 ASP 46 HB3 0.03 0.11 0.08 -0.04 2.70 2.87 2qa4S1 VAL 47 H 0.06 0.22 0.15 -0.55 8.24 8.11 2qa4S1 VAL 47 HA 0.04 0.18 0.69 -0.75 4.13 4.29 2qa4S1 VAL 47 HB 0.04 -0.17 0.07 -0.04 2.12 2.02 2qa4S1 VAL 47 HG13 0.07 0.06 -0.27 -0.04 0.97 0.79 2qa4S1 VAL 47 HG23 0.08 -0.02 -0.36 -0.04 0.95 0.61 2qa4S1 THR 48 H 0.03 0.18 0.14 -0.55 8.28 8.08 2qa4S1 THR 48 HA 0.02 0.20 0.93 -0.75 4.39 4.79 2qa4S1 THR 48 HB 0.02 -0.12 0.17 -0.04 4.32 4.35 2qa4S1 THR 48 HG23 0.01 0.02 -0.07 -0.04 1.22 1.14 2qa4S1 VAL 49 H 0.02 0.20 0.08 -0.55 8.24 8.00 2qa4S1 VAL 49 HA 0.03 0.16 0.94 -0.75 4.13 4.51 2qa4S1 VAL 49 HB 0.03 -0.01 0.03 -0.04 2.12 2.13 2qa4S1 VAL 49 HG13 0.03 0.01 -0.39 -0.04 0.97 0.58 2qa4S1 VAL 49 HG23 0.05 0.01 -0.21 -0.04 0.95 0.76 2qa4S1 GLU 50 H 0.02 0.63 0.31 -0.55 8.60 9.00 2qa4S1 GLU 50 HA 0.01 0.09 0.63 -0.75 4.29 4.27 2qa4S1 GLU 50 HB2 0.01 0.13 0.23 -0.04 2.09 2.42 2qa4S1 GLU 50 HB3 0.01 -0.02 0.03 -0.04 1.99 1.96 2qa4S1 GLU 50 HG2 0.01 -0.05 -0.10 -0.04 2.34 2.16 2qa4S1 GLU 50 HG3 0.01 0.06 -0.16 -0.04 2.34 2.22 2qa4S1 GLN 51 H 0.01 0.25 0.26 -0.55 8.47 8.45 2qa4S1 GLN 51 HA 0.02 0.16 0.87 -0.75 4.36 4.64 2qa4S1 GLN 51 HB2 0.01 0.05 -0.20 -0.04 2.15 1.97 2qa4S1 GLN 51 HB3 0.01 -0.01 0.02 -0.04 2.02 2.00 2qa4S1 GLN 51 HG2 0.01 0.02 -0.25 -0.04 2.40 2.13 2qa4S1 GLN 51 HG3 0.01 0.01 0.03 -0.04 2.39 2.39 2qa4S1 GLN 51 HE21 0.01 0.00 -0.04 -0.04 6.97 6.90 2qa4S1 GLN 51 HE22 0.01 0.01 -0.03 -0.04 7.69 7.64 2qa4S1 VAL 52 H 0.02 0.21 0.16 -0.55 8.24 8.08 2qa4S1 VAL 52 HA 0.02 0.43 1.15 -0.75 4.13 4.97 2qa4S1 VAL 52 HB 0.03 -0.09 0.03 -0.04 2.12 2.05 2qa4S1 VAL 52 HG13 0.04 -0.00 -0.25 -0.04 0.97 0.72 2qa4S1 VAL 52 HG23 0.05 -0.01 -0.24 -0.04 0.95 0.71 2qa4S1 ASN 53 H 0.01 0.82 0.36 -0.55 8.53 9.18 2qa4S1 ASN 53 HA 0.01 0.11 0.93 -0.75 4.76 5.06 2qa4S1 ASN 53 HB2 -0.00 -0.05 0.17 -0.04 2.88 2.96 2qa4S1 ASN 53 HB3 -0.00 0.06 0.05 -0.04 2.79 2.86 2qa4S1 ASN 53 HD21 0.00 0.01 -0.17 -0.04 7.03 6.82 2qa4S1 ASN 53 HD22 -0.00 0.03 -0.11 -0.04 7.74 7.61 2qa4S1 THR 54 H 0.00 0.15 0.16 -0.55 8.28 8.04 2qa4S1 THR 54 HA 0.00 0.35 1.02 -0.75 4.39 5.01 2qa4S1 THR 54 HB 0.00 -0.01 -0.01 -0.04 4.32 4.25 2qa4S1 THR 54 HG23 0.02 -0.01 -0.26 -0.04 1.22 0.94 2qa4S1 GLN 55 H -0.02 0.21 0.15 -0.55 8.47 8.26 2qa4S1 GLN 55 HA -0.01 0.06 0.54 -0.75 4.36 4.19 2qa4S1 GLN 55 HB2 -0.02 0.15 -0.08 -0.04 2.15 2.17 2qa4S1 GLN 55 HB3 -0.03 0.04 -0.04 -0.04 2.02 1.95 2qa4S1 GLN 55 HG2 -0.03 -0.02 -0.45 -0.04 2.40 1.86 2qa4S1 GLN 55 HG3 -0.02 0.03 -0.02 -0.04 2.39 2.34 2qa4S1 GLN 55 HE21 -0.02 -0.02 -0.07 -0.04 6.97 6.82 2qa4S1 GLN 55 HE22 -0.02 0.02 -0.12 -0.04 7.69 7.53 2qa4S1 ASN 56 H -0.02 0.19 0.12 -0.55 8.53 8.28 2qa4S1 ASN 56 HA -0.03 0.09 0.85 -0.75 4.76 4.92 2qa4S1 ASN 56 HB2 -0.02 -0.03 0.17 -0.04 2.88 2.97 2qa4S1 ASN 56 HB3 -0.02 0.09 -0.01 -0.04 2.79 2.81 2qa4S1 ASN 56 HD21 -0.02 0.06 -0.03 -0.04 7.03 6.99 2qa4S1 ASN 56 HD22 -0.02 -0.02 0.01 -0.04 7.74 7.67 2qa4S1 THR 57 H -0.03 0.69 0.38 -0.55 8.28 8.77 2qa4S1 THR 57 HA -0.03 0.09 0.44 -0.75 4.39 4.14 2qa4S1 THR 57 HB -0.03 -0.10 0.01 -0.04 4.32 4.15 2qa4S1 THR 57 HG23 -0.02 0.01 -0.06 -0.04 1.22 1.11 2qa4S1 MET 58 H -0.01 0.19 0.10 -0.55 8.47 8.20 2qa4S1 MET 58 HA -0.01 0.16 0.59 -0.75 4.52 4.51 2qa4S1 MET 58 HB2 -0.00 -0.02 0.14 -0.04 2.15 2.23 2qa4S1 MET 58 HB3 0.00 0.03 0.24 -0.04 2.03 2.26 2qa4S1 MET 58 HG2 -0.01 0.01 0.03 -0.04 2.63 2.63 2qa4S1 MET 58 HG3 -0.00 0.01 0.06 -0.04 2.56 2.59 2qa4S1 MET 58 HE3 -0.00 0.00 0.04 -0.04 2.10 2.10 2qa4S1 ASP 59 H -0.01 0.09 -1.18 -0.55 8.40 6.76 2qa4S1 ASP 59 HA 0.01 0.24 0.74 -0.75 4.63 4.86 2qa4S1 ASP 59 HB2 0.01 -0.06 -0.04 -0.04 2.71 2.57 2qa4S1 ASP 59 HB3 0.03 0.05 0.15 -0.04 2.70 2.88 2qa4S1 GLY 60 H -0.01 0.27 -0.07 -0.55 8.43 8.08 2qa4S1 GLY 60 HA2 -0.01 0.04 0.33 -0.51 4.01 3.85 2qa4S1 GLY 60 HA3 -0.01 0.09 0.35 -0.51 4.01 3.94 2qa4S1 GLU 61 H -0.01 -0.03 -0.64 -0.55 8.60 7.37 2qa4S1 GLU 61 HA -0.02 0.16 0.89 -0.75 4.29 4.56 2qa4S1 GLU 61 HB2 -0.00 -0.05 -0.03 -0.04 2.09 1.97 2qa4S1 GLU 61 HB3 -0.00 0.07 0.12 -0.04 1.99 2.13 2qa4S1 GLU 61 HG2 0.02 -0.01 -0.06 -0.04 2.34 2.25 2qa4S1 GLU 61 HG3 0.01 0.05 -0.20 -0.04 2.34 2.17 2qa4S1 LYS 62 H -0.03 0.43 0.27 -0.55 8.42 8.55 2qa4S1 LYS 62 HA -0.03 0.12 1.06 -0.75 4.32 4.71 2qa4S1 LYS 62 HB2 -0.03 -0.03 -0.01 -0.04 1.87 1.76 2qa4S1 LYS 62 HB3 -0.02 0.16 -0.10 -0.04 1.79 1.79 2qa4S1 LYS 62 HG2 -0.01 -0.06 -0.26 -0.04 1.46 1.09 2qa4S1 LYS 62 HG3 -0.02 -0.05 -0.13 -0.04 1.46 1.22 2qa4S1 LYS 62 HD2 0.00 0.13 -0.19 -0.04 1.69 1.60 2qa4S1 LYS 62 HD3 0.01 -0.09 -0.17 -0.04 1.68 1.39 2qa4S1 LYS 62 HE2 -0.01 -0.12 -0.14 -0.04 2.99 2.67 2qa4S1 LYS 62 HE3 -0.03 0.12 -0.08 -0.04 2.99 2.96 2qa4S1 LYS 63 H -0.04 0.82 0.40 -0.55 8.42 9.04 2qa4S1 LYS 63 HA -0.08 0.26 1.11 -0.75 4.32 4.86 2qa4S1 LYS 63 HB2 -0.16 -0.05 -0.04 -0.04 1.87 1.57 2qa4S1 LYS 63 HB3 -0.09 -0.03 0.11 -0.04 1.79 1.74 2qa4S1 LYS 63 HG2 -0.11 -0.05 -0.26 -0.04 1.46 1.00 2qa4S1 LYS 63 HG3 -0.22 0.30 0.08 -0.04 1.46 1.58 2qa4S1 LYS 63 HD2 -0.43 -0.03 -0.09 -0.04 1.69 1.10 2qa4S1 LYS 63 HD3 -0.48 -0.02 -0.07 -0.04 1.68 1.07 2qa4S1 LYS 63 HE2 -0.09 -0.01 -0.09 -0.04 2.99 2.76 2qa4S1 LYS 63 HE3 -0.06 0.00 -0.11 -0.04 2.99 2.78 2qa4S1 ALA 64 H 0.02 0.26 0.07 -0.55 8.40 8.20 2qa4S1 ALA 64 HA 0.02 0.29 0.90 -0.75 4.34 4.79 2qa4S1 ALA 64 HB3 0.13 -0.01 -0.12 -0.04 1.41 1.37 2qa4S1 VAL 65 H 0.00 0.89 0.39 -0.55 8.24 8.98 2qa4S1 VAL 65 HA -0.07 0.13 0.79 -0.75 4.13 4.23 2qa4S1 VAL 65 HB -0.01 -0.09 0.22 -0.04 2.12 2.20 2qa4S1 VAL 65 HG13 -0.04 0.00 -0.14 -0.04 0.97 0.75 2qa4S1 VAL 65 HG23 -0.03 0.03 -0.09 -0.04 0.95 0.82 2qa4S1 VAL 66 H -0.07 0.72 0.27 -0.55 8.24 8.61 2qa4S1 VAL 66 HA 0.03 0.25 1.07 -0.75 4.13 4.72 2qa4S1 VAL 66 HB 0.09 0.06 0.11 -0.04 2.12 2.34 2qa4S1 VAL 66 HG13 0.09 -0.01 -0.22 -0.04 0.97 0.79 2qa4S1 VAL 66 HG23 0.19 -0.01 -0.30 -0.04 0.95 0.80 2qa4S1 ARG 67 H 0.01 0.58 0.31 -0.55 8.46 8.81 2qa4S1 ARG 67 HA -0.02 0.24 1.16 -0.75 4.34 4.97 2qa4S1 ARG 67 HB2 -0.01 -0.03 -0.05 -0.04 1.90 1.78 2qa4S1 ARG 67 HB3 0.00 -0.21 0.18 -0.04 1.80 1.74 2qa4S1 ARG 67 HG2 0.00 0.09 -0.24 -0.04 1.67 1.48 2qa4S1 ARG 67 HG3 -0.01 0.18 -0.08 -0.04 1.67 1.72 2qa4S1 ARG 67 HD2 0.00 0.16 -0.01 -0.04 3.22 3.33 2qa4S1 ARG 67 HD3 0.00 -0.08 -0.06 -0.04 3.22 3.04 2qa4S1 LEU 68 H -0.01 0.49 0.32 -0.55 8.37 8.62 2qa4S1 LEU 68 HA 0.02 0.05 0.65 -0.75 4.35 4.32 2qa4S1 LEU 68 HB2 0.00 0.12 0.06 -0.04 1.64 1.78 2qa4S1 LEU 68 HB3 0.02 -0.07 0.03 -0.04 1.64 1.57 2qa4S1 LEU 68 HG -0.01 0.04 0.05 -0.04 1.64 1.68 2qa4S1 LEU 68 HD13 -0.01 -0.02 -0.16 -0.04 0.93 0.69 2qa4S1 LEU 68 HD23 0.03 -0.02 -0.20 -0.04 0.89 0.66 2qa4S1 SER 69 H 0.02 0.54 0.35 -0.55 8.46 8.82 2qa4S1 SER 69 HA 0.01 0.06 0.31 -0.75 4.49 4.11 2qa4S1 SER 69 HB2 0.01 -0.01 0.14 -0.04 3.95 4.05 2qa4S1 SER 69 HB3 0.01 0.06 0.06 -0.04 3.93 4.02 2qa4S1 GLU 70 H 0.01 0.10 0.18 -0.55 8.60 8.34 2qa4S1 GLU 70 HA 0.01 0.21 0.41 -0.75 4.29 4.17 2qa4S1 GLU 70 HB2 0.01 -0.05 0.10 -0.04 2.09 2.10 2qa4S1 GLU 70 HB3 0.01 0.03 0.16 -0.04 1.99 2.15 2qa4S1 GLU 70 HG2 0.01 0.09 0.07 -0.04 2.34 2.47 2qa4S1 GLU 70 HG3 0.01 -0.06 0.10 -0.04 2.34 2.35 2qa4S1 ASP 71 H 0.01 -0.13 -0.76 -0.55 8.40 6.97 2qa4S1 ASP 71 HA 0.01 0.15 0.67 -0.75 4.63 4.70 2qa4S1 ASP 71 HB2 0.01 -0.05 0.01 -0.04 2.71 2.64 2qa4S1 ASP 71 HB3 0.01 -0.06 0.03 -0.04 2.70 2.64 2qa4S1 ASP 72 H 0.01 0.13 -0.01 -0.55 8.40 7.99 2qa4S1 ASP 72 HA 0.02 0.14 0.68 -0.75 4.63 4.71 2qa4S1 ASP 72 HB2 0.02 0.01 -0.03 -0.04 2.71 2.67 2qa4S1 ASP 72 HB3 0.02 0.05 0.05 -0.04 2.70 2.78 2qa4S1 ASP 73 H 0.01 0.18 0.14 -0.55 8.40 8.18 2qa4S1 ASP 73 HA 0.00 0.24 0.91 -0.75 4.63 5.03 2qa4S1 ASP 73 HB2 0.01 0.13 -0.02 -0.04 2.71 2.79 2qa4S1 ASP 73 HB3 0.01 -0.03 0.15 -0.04 2.70 2.79 2qa4S1 ALA 74 H -0.02 0.29 0.15 -0.55 8.40 8.29 2qa4S1 ALA 74 HA -0.03 0.06 0.26 -0.75 4.34 3.87 2qa4S1 ALA 74 HB3 -0.06 0.08 -0.02 -0.04 1.41 1.38 2qa4S1 GLN 75 H -0.03 0.20 -0.01 -0.55 8.47 8.08 2qa4S1 GLN 75 HA -0.04 0.05 0.30 -0.75 4.36 3.91 2qa4S1 GLN 75 HB2 -0.01 0.01 -0.01 -0.04 2.15 2.09 2qa4S1 GLN 75 HB3 -0.03 0.03 0.02 -0.04 2.02 2.00 2qa4S1 GLN 75 HG2 -0.06 -0.01 -0.04 -0.04 2.40 2.24 2qa4S1 GLN 75 HG3 -0.04 -0.02 0.09 -0.04 2.39 2.38 2qa4S1 GLN 75 HE21 0.01 0.02 0.03 -0.04 6.97 6.98 2qa4S1 GLN 75 HE22 -0.04 -0.05 0.03 -0.04 7.69 7.58 2qa4S1 GLU 76 H -0.00 0.12 -0.46 -0.55 8.60 7.71 2qa4S1 GLU 76 HA 0.01 0.08 0.46 -0.75 4.29 4.08 2qa4S1 GLU 76 HB2 0.01 0.13 0.09 -0.04 2.09 2.29 2qa4S1 GLU 76 HB3 0.02 0.03 0.02 -0.04 1.99 2.01 2qa4S1 GLU 76 HG2 0.01 0.01 -0.02 -0.04 2.34 2.30 2qa4S1 GLU 76 HG3 0.01 -0.08 -0.02 -0.04 2.34 2.21 2qa4S1 VAL 77 H 0.01 0.35 -0.04 -0.55 8.24 8.01 2qa4S1 VAL 77 HA 0.07 0.09 0.48 -0.75 4.13 4.02 2qa4S1 VAL 77 HB -0.02 0.00 0.12 -0.04 2.12 2.18 2qa4S1 VAL 77 HG13 0.09 0.00 -0.06 -0.04 0.97 0.97 2qa4S1 VAL 77 HG23 0.03 0.09 0.03 -0.04 0.95 1.06 2qa4S1 ALA 78 H -0.02 0.47 -0.03 -0.55 8.40 8.27 2qa4S1 ALA 78 HA 0.01 0.05 0.34 -0.75 4.34 3.99 2qa4S1 ALA 78 HB3 -0.05 -0.01 0.03 -0.04 1.41 1.33 2qa4S1 SER 79 H 0.02 0.21 -0.64 -0.55 8.46 7.51 2qa4S1 SER 79 HA 0.01 0.09 0.64 -0.75 4.49 4.48 2qa4S1 SER 79 HB2 0.01 -0.06 0.06 -0.04 3.95 3.92 2qa4S1 SER 79 HB3 0.00 0.01 0.09 -0.04 3.93 3.99 2qa4S1 ARG 80 H 0.05 0.33 -0.11 -0.55 8.46 8.18 2qa4S1 ARG 80 HA 0.03 0.08 0.44 -0.75 4.34 4.13 2qa4S1 ARG 80 HB2 0.04 -0.05 0.15 -0.04 1.90 1.99 2qa4S1 ARG 80 HB3 0.04 -0.02 0.12 -0.04 1.80 1.90 2qa4S1 ARG 80 HG2 0.10 0.27 0.17 -0.04 1.67 2.17 2qa4S1 ARG 80 HG3 0.10 -0.04 -0.13 -0.04 1.67 1.56 2qa4S1 ARG 80 HD2 0.04 -0.06 0.02 -0.04 3.22 3.19 2qa4S1 ARG 80 HD3 0.05 -0.03 0.05 -0.04 3.22 3.26 2qa4S1 ILE 81 H 0.07 0.11 -0.67 -0.55 8.25 7.21 2qa4S1 ILE 81 HA 0.06 0.18 0.60 -0.75 4.18 4.27 2qa4S1 ILE 81 HB 0.11 -0.03 0.04 -0.04 1.89 1.96 2qa4S1 ILE 81 HG12 0.12 0.02 -0.07 -0.04 1.49 1.51 2qa4S1 ILE 81 HG13 0.08 0.10 0.03 -0.04 1.21 1.38 2qa4S1 ILE 81 HG23 0.20 -0.00 -0.08 -0.04 0.93 1.01 2qa4S1 ILE 81 HD13 0.16 -0.04 0.00 -0.04 0.88 0.97