============================================================================= 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 69.632 166.779 31.076 -99.200 -91.000 TRP6 2 1.020 70.865 168.683 31.809 -99.200 -91.000 HIS 7 0.900 59.768 175.723 39.941 -99.200 -91.000 HIS 9 0.900 63.059 178.706 45.764 -99.200 -91.000 PHE 20 1.000 65.620 195.098 50.084 -99.200 -91.000 PHE 26 1.000 65.803 181.906 36.928 -99.200 -91.000 TYR 45 0.840 63.967 184.244 32.300 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3g71S1 SER 1 HA 0.03 -0.09 0.18 -0.75 4.49 3.86 3g71S1 SER 1 HB2 -0.09 -0.02 0.03 -0.04 3.95 3.83 3g71S1 SER 1 HB3 -0.11 -0.00 -0.06 -0.04 3.93 3.71 3g71S1 TRP 2 H -0.07 0.04 0.06 -0.55 7.97 7.46 3g71S1 TRP 2 HA 0.00 0.14 0.66 -0.75 4.62 4.67 3g71S1 TRP 2 HB2 0.01 0.07 0.00 -0.04 3.23 3.27 3g71S1 TRP 2 HB3 0.01 0.00 0.04 -0.04 3.23 3.24 3g71S1 TRP 2 HD1 0.00 0.02 0.03 -0.04 7.22 7.24 3g71S1 TRP 2 HE1 0.00 0.02 -0.01 -0.04 10.20 10.16 3g71S1 TRP 2 HE3 -0.00 0.23 -0.54 -0.04 7.59 7.24 3g71S1 TRP 2 HZ2 -0.00 0.04 -0.08 -0.04 7.44 7.36 3g71S1 TRP 2 HZ3 -0.01 -0.06 -0.15 -0.04 7.13 6.88 3g71S1 TRP 2 HH2 -0.00 -0.01 -0.23 -0.04 7.19 6.91 3g71S1 ASP 3 H 0.21 0.15 0.15 -0.55 8.40 8.37 3g71S1 ASP 3 HA -0.00 0.09 0.63 -0.75 4.63 4.60 3g71S1 ASP 3 HB2 0.10 0.04 0.00 -0.04 2.71 2.82 3g71S1 ASP 3 HB3 0.05 -0.01 0.03 -0.04 2.70 2.72 3g71S1 VAL 4 H 0.05 0.13 0.11 -0.55 8.24 7.98 3g71S1 VAL 4 HA 0.37 0.03 0.46 -0.75 4.13 4.23 3g71S1 VAL 4 HB 0.03 -0.03 0.16 -0.04 2.12 2.24 3g71S1 VAL 4 HG13 0.10 0.02 -0.17 -0.04 0.97 0.88 3g71S1 VAL 4 HG23 0.06 0.02 0.02 -0.04 0.95 1.01 3g71S1 ILE 5 H 0.02 0.09 0.03 -0.55 8.25 7.85 3g71S1 ILE 5 HA 0.02 0.05 0.59 -0.75 4.18 4.09 3g71S1 ILE 5 HB -0.01 0.03 0.05 -0.04 1.89 1.91 3g71S1 ILE 5 HG12 -0.34 0.01 -0.11 -0.04 1.49 1.02 3g71S1 ILE 5 HG13 -0.10 -0.14 -0.06 -0.04 1.21 0.87 3g71S1 ILE 5 HG23 0.05 0.02 -0.28 -0.04 0.93 0.68 3g71S1 ILE 5 HD13 -0.17 0.01 -0.21 -0.04 0.88 0.47 3g71S1 LYS 6 H 0.08 0.42 0.36 -0.55 8.42 8.73 3g71S1 LYS 6 HA 0.13 0.10 0.62 -0.75 4.32 4.42 3g71S1 LYS 6 HB2 0.10 0.15 0.11 -0.04 1.87 2.20 3g71S1 LYS 6 HB3 0.28 -0.02 -0.05 -0.04 1.79 1.96 3g71S1 LYS 6 HG2 0.11 0.01 -0.07 -0.04 1.46 1.48 3g71S1 LYS 6 HG3 0.09 -0.01 -0.20 -0.04 1.46 1.30 3g71S1 LYS 6 HD2 0.08 0.00 -0.19 -0.04 1.69 1.54 3g71S1 LYS 6 HD3 0.15 -0.00 -0.07 -0.04 1.68 1.71 3g71S1 LYS 6 HE2 0.06 0.02 -0.04 -0.04 2.99 2.98 3g71S1 LYS 6 HE3 0.03 -0.07 -0.09 -0.04 2.99 2.82 3g71S1 HIS 7 H 0.03 0.40 0.30 -0.55 8.41 8.59 3g71S1 HIS 7 HA 0.16 0.14 0.41 -0.75 4.63 4.58 3g71S1 HIS 7 HB2 0.08 0.06 0.15 -0.04 3.26 3.51 3g71S1 HIS 7 HB3 0.08 0.13 -0.08 -0.04 3.20 3.28 3g71S1 HIS 7 HD2 0.07 -0.03 -0.14 -0.04 6.97 6.83 3g71S1 HIS 7 HE1 0.05 -0.05 -0.08 -0.04 7.75 7.62 3g71S1 PRO 8 HA -0.06 0.05 0.80 -0.51 4.44 4.73 3g71S1 PRO 8 HB2 -0.00 -0.00 0.02 -0.04 2.28 2.25 3g71S1 PRO 8 HB3 -0.23 0.09 0.07 -0.04 2.02 1.91 3g71S1 PRO 8 HG2 0.15 0.09 0.05 -0.04 2.03 2.28 3g71S1 PRO 8 HG3 0.35 0.03 -0.01 -0.04 2.03 2.37 3g71S1 PRO 8 HD2 0.19 0.12 0.21 -0.04 3.68 4.16 3g71S1 PRO 8 HD3 0.26 0.14 0.13 -0.04 3.65 4.14 3g71S1 HIS 9 H -0.12 0.50 0.07 -0.55 8.41 8.32 3g71S1 HIS 9 HA -0.03 0.11 0.61 -0.75 4.63 4.56 3g71S1 HIS 9 HB2 -0.11 -0.03 -0.25 -0.04 3.26 2.84 3g71S1 HIS 9 HB3 -0.11 -0.05 -0.07 -0.04 3.20 2.93 3g71S1 HIS 9 HD2 0.00 0.04 -0.11 -0.04 6.97 6.85 3g71S1 HIS 9 HE1 -0.01 -0.06 -0.12 -0.04 7.75 7.52 3g71S1 VAL 10 H -0.16 0.30 0.05 -0.55 8.24 7.88 3g71S1 VAL 10 HA -0.10 0.10 0.94 -0.75 4.13 4.31 3g71S1 VAL 10 HB -0.07 0.06 -0.07 -0.04 2.12 1.99 3g71S1 VAL 10 HG13 -0.04 0.04 0.06 -0.04 0.97 1.00 3g71S1 VAL 10 HG23 -0.06 -0.00 -0.09 -0.04 0.95 0.76 3g71S1 THR 11 H -0.07 0.17 0.10 -0.55 8.28 7.94 3g71S1 THR 11 HA -0.07 0.27 0.68 -0.75 4.39 4.51 3g71S1 THR 11 HB -0.01 -0.10 0.14 -0.04 4.32 4.31 3g71S1 THR 11 HG23 -0.20 0.04 -0.17 -0.04 1.22 0.85 3g71S1 GLU 12 H -0.01 0.23 0.15 -0.55 8.60 8.42 3g71S1 GLU 12 HA -0.02 0.15 0.40 -0.75 4.29 4.08 3g71S1 GLU 12 HB2 0.01 -0.01 0.12 -0.04 2.09 2.17 3g71S1 GLU 12 HB3 0.01 0.07 0.08 -0.04 1.99 2.11 3g71S1 GLU 12 HG2 -0.00 0.08 0.05 -0.04 2.34 2.43 3g71S1 GLU 12 HG3 -0.01 -0.03 0.10 -0.04 2.34 2.36 3g71S1 LYS 13 H 0.02 0.12 -0.04 -0.55 8.42 7.96 3g71S1 LYS 13 HA 0.03 0.12 0.38 -0.75 4.32 4.09 3g71S1 LYS 13 HB2 0.03 0.02 0.08 -0.04 1.87 1.95 3g71S1 LYS 13 HB3 0.04 0.01 -0.04 -0.04 1.79 1.77 3g71S1 LYS 13 HG2 0.02 0.00 0.01 -0.04 1.46 1.45 3g71S1 LYS 13 HG3 0.03 0.03 0.03 -0.04 1.46 1.51 3g71S1 LYS 13 HD2 0.02 0.01 -0.02 -0.04 1.69 1.65 3g71S1 LYS 13 HD3 0.02 -0.00 -0.08 -0.04 1.68 1.58 3g71S1 LYS 13 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 3g71S1 LYS 13 HE3 0.02 0.02 -0.02 -0.04 2.99 2.96 3g71S1 ALA 14 H 0.01 0.04 -0.55 -0.55 8.40 7.36 3g71S1 ALA 14 HA -0.00 0.11 0.48 -0.75 4.34 4.17 3g71S1 ALA 14 HB3 0.01 0.01 0.14 -0.04 1.41 1.53 3g71S1 MET 15 H -0.04 0.33 -0.13 -0.55 8.47 8.09 3g71S1 MET 15 HA -0.09 0.11 0.53 -0.75 4.52 4.32 3g71S1 MET 15 HB2 -0.05 0.12 0.18 -0.04 2.15 2.35 3g71S1 MET 15 HB3 -0.09 -0.01 0.06 -0.04 2.03 1.95 3g71S1 MET 15 HG2 -0.05 0.22 0.06 -0.04 2.63 2.82 3g71S1 MET 15 HG3 -0.05 -0.00 -0.02 -0.04 2.56 2.44 3g71S1 MET 15 HE3 -0.05 0.02 -0.03 -0.04 2.10 1.99 3g71S1 ASN 16 H -0.02 0.35 -0.11 -0.55 8.53 8.20 3g71S1 ASN 16 HA -0.14 0.06 0.40 -0.75 4.76 4.32 3g71S1 ASN 16 HB2 0.06 0.06 0.14 -0.04 2.88 3.10 3g71S1 ASN 16 HB3 0.19 0.01 -0.00 -0.04 2.79 2.94 3g71S1 ASN 16 HD21 0.09 -0.00 -0.04 -0.04 7.03 7.04 3g71S1 ASN 16 HD22 0.08 -0.02 -0.02 -0.04 7.74 7.74 3g71S1 ASP 17 H -0.02 0.30 -0.36 -0.55 8.40 7.77 3g71S1 ASP 17 HA 0.04 0.02 0.43 -0.75 4.63 4.37 3g71S1 ASP 17 HB2 -0.02 0.13 0.11 -0.04 2.71 2.90 3g71S1 ASP 17 HB3 -0.02 -0.01 -0.04 -0.04 2.70 2.59 3g71S1 MET 18 H -0.09 0.19 -0.38 -0.55 8.47 7.64 3g71S1 MET 18 HA -0.08 0.01 0.52 -0.75 4.52 4.22 3g71S1 MET 18 HB2 -0.10 0.16 0.19 -0.04 2.15 2.36 3g71S1 MET 18 HB3 -0.12 0.07 0.23 -0.04 2.03 2.17 3g71S1 MET 18 HG2 -0.10 -0.10 -0.31 -0.04 2.63 2.09 3g71S1 MET 18 HG3 -0.09 -0.03 -0.19 -0.04 2.56 2.20 3g71S1 MET 18 HE3 -0.09 -0.00 -0.02 -0.04 2.10 1.94 3g71S1 ASP 19 H -0.26 0.60 0.05 -0.55 8.40 8.24 3g71S1 ASP 19 HA -0.21 0.05 0.52 -0.75 4.63 4.23 3g71S1 ASP 19 HB2 -1.01 0.01 0.12 -0.04 2.71 1.79 3g71S1 ASP 19 HB3 -0.70 -0.01 0.02 -0.04 2.70 1.97 3g71S1 PHE 20 H -0.21 0.33 -0.08 -0.55 8.34 7.84 3g71S1 PHE 20 HA -0.01 0.24 1.01 -0.75 4.62 5.11 3g71S1 PHE 20 HB2 -0.01 0.07 0.09 -0.04 3.15 3.26 3g71S1 PHE 20 HB3 -0.01 -0.02 0.04 -0.04 3.06 3.03 3g71S1 PHE 20 HD2 -0.01 0.06 -0.01 -0.04 7.28 7.29 3g71S1 PHE 20 HE2 -0.01 -0.02 -0.02 -0.04 7.38 7.30 3g71S1 PHE 20 HZ -0.01 -0.01 -0.02 -0.04 7.32 7.24 3g71S1 GLN 21 H 0.07 0.16 0.00 -0.55 8.47 8.16 3g71S1 GLN 21 HA 0.06 0.26 0.99 -0.75 4.36 4.92 3g71S1 GLN 21 HB2 0.04 0.01 0.13 -0.04 2.15 2.29 3g71S1 GLN 21 HB3 0.03 -0.02 0.12 -0.04 2.02 2.12 3g71S1 GLN 21 HG2 0.06 0.07 -0.08 -0.04 2.40 2.40 3g71S1 GLN 21 HG3 0.11 -0.05 -0.15 -0.04 2.39 2.27 3g71S1 GLN 21 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.89 3g71S1 GLN 21 HE22 0.03 0.03 -0.04 -0.04 7.69 7.67 3g71S1 ASN 22 H -0.00 0.11 -0.17 -0.55 8.53 7.92 3g71S1 ASN 22 HA -0.02 0.02 0.35 -0.75 4.76 4.36 3g71S1 ASN 22 HB2 0.01 0.02 -0.17 -0.04 2.88 2.69 3g71S1 ASN 22 HB3 0.01 0.14 0.16 -0.04 2.79 3.06 3g71S1 ASN 22 HD21 0.00 0.23 -0.08 -0.04 7.03 7.15 3g71S1 ASN 22 HD22 0.01 0.10 -0.15 -0.04 7.74 7.65 3g71S1 LYS 23 H -0.02 0.61 -0.01 -0.55 8.42 8.43 3g71S1 LYS 23 HA -0.01 0.25 1.00 -0.75 4.32 4.80 3g71S1 LYS 23 HB2 -0.01 -0.09 -0.11 -0.04 1.87 1.62 3g71S1 LYS 23 HB3 -0.01 -0.05 -0.29 -0.04 1.79 1.39 3g71S1 LYS 23 HG2 0.01 -0.03 -0.26 -0.04 1.46 1.14 3g71S1 LYS 23 HG3 0.01 0.18 -0.40 -0.04 1.46 1.20 3g71S1 LYS 23 HD2 0.01 -0.06 -0.08 -0.04 1.69 1.53 3g71S1 LYS 23 HD3 0.00 -0.06 -0.16 -0.04 1.68 1.42 3g71S1 LYS 23 HE2 0.01 -0.03 -0.11 -0.04 2.99 2.83 3g71S1 LYS 23 HE3 0.02 0.12 -0.06 -0.04 2.99 3.03 3g71S1 LEU 24 H -0.03 0.77 0.30 -0.55 8.37 8.87 3g71S1 LEU 24 HA -0.19 0.14 0.87 -0.75 4.35 4.41 3g71S1 LEU 24 HB2 -0.02 0.02 0.13 -0.04 1.64 1.73 3g71S1 LEU 24 HB3 -0.49 0.03 -0.05 -0.04 1.64 1.10 3g71S1 LEU 24 HG -0.09 -0.07 -0.14 -0.04 1.64 1.30 3g71S1 LEU 24 HD13 -0.12 -0.00 -0.09 -0.04 0.93 0.68 3g71S1 LEU 24 HD23 -0.20 0.05 -0.00 -0.04 0.89 0.69 3g71S1 GLN 25 H -0.27 0.22 0.20 -0.55 8.47 8.08 3g71S1 GLN 25 HA -0.10 0.26 1.14 -0.75 4.36 4.90 3g71S1 GLN 25 HB2 -0.07 0.09 0.23 -0.04 2.15 2.36 3g71S1 GLN 25 HB3 -0.05 -0.04 0.05 -0.04 2.02 1.94 3g71S1 GLN 25 HG2 -0.05 0.02 -0.03 -0.04 2.40 2.30 3g71S1 GLN 25 HG3 -0.06 -0.00 -0.17 -0.04 2.39 2.12 3g71S1 GLN 25 HE21 0.00 -0.02 -0.20 -0.04 6.97 6.71 3g71S1 GLN 25 HE22 -0.02 0.02 -0.10 -0.04 7.69 7.56 3g71S1 PHE 26 H 0.06 0.77 0.43 -0.55 8.34 9.05 3g71S1 PHE 26 HA -0.04 0.03 1.06 -0.75 4.62 4.92 3g71S1 PHE 26 HB2 -0.02 -0.03 0.00 -0.04 3.15 3.07 3g71S1 PHE 26 HB3 -0.02 0.07 -0.13 -0.04 3.06 2.94 3g71S1 PHE 26 HD2 -0.01 0.02 -0.19 -0.04 7.28 7.06 3g71S1 PHE 26 HE2 -0.07 0.02 -0.13 -0.04 7.38 7.16 3g71S1 PHE 26 HZ -0.71 0.04 -0.13 -0.04 7.32 6.49 3g71S1 ALA 27 H -0.02 0.73 0.32 -0.55 8.40 8.88 3g71S1 ALA 27 HA -0.03 0.12 0.83 -0.75 4.34 4.50 3g71S1 ALA 27 HB3 -0.28 -0.01 0.11 -0.04 1.41 1.18 3g71S1 VAL 28 H 0.01 0.78 0.34 -0.55 8.24 8.82 3g71S1 VAL 28 HA 0.05 0.11 1.05 -0.75 4.13 4.59 3g71S1 VAL 28 HB 0.05 0.02 0.11 -0.04 2.12 2.26 3g71S1 VAL 28 HG13 0.04 -0.04 -0.24 -0.04 0.97 0.69 3g71S1 VAL 28 HG23 0.02 0.02 -0.22 -0.04 0.95 0.73 3g71S1 ASP 29 H 0.07 0.46 0.29 -0.55 8.40 8.68 3g71S1 ASP 29 HA -0.06 0.07 0.64 -0.75 4.63 4.52 3g71S1 ASP 29 HB2 0.12 0.33 0.19 -0.04 2.71 3.31 3g71S1 ASP 29 HB3 -0.11 -0.13 0.12 -0.04 2.70 2.54 3g71S1 ASP 30 H -0.15 0.21 0.22 -0.55 8.40 8.13 3g71S1 ASP 30 HA -0.10 0.09 0.27 -0.75 4.63 4.14 3g71S1 ASP 30 HB2 -0.09 0.02 0.13 -0.04 2.71 2.72 3g71S1 ASP 30 HB3 -0.08 0.01 0.08 -0.04 2.70 2.67 3g71S1 ARG 31 H -0.48 0.04 -0.60 -0.55 8.46 6.87 3g71S1 ARG 31 HA -0.19 0.19 0.72 -0.75 4.34 4.31 3g71S1 ARG 31 HB2 -1.37 0.00 -0.07 -0.04 1.90 0.43 3g71S1 ARG 31 HB3 -0.29 0.01 0.08 -0.04 1.80 1.55 3g71S1 ARG 31 HG2 -0.31 0.06 -0.11 -0.04 1.67 1.27 3g71S1 ARG 31 HG3 -0.58 -0.10 -0.12 -0.04 1.67 0.84 3g71S1 ARG 31 HD2 -1.33 -0.00 -0.04 -0.04 3.22 1.81 3g71S1 ARG 31 HD3 -0.29 0.02 -0.02 -0.04 3.22 2.88 3g71S1 ALA 32 H -0.15 0.49 -0.03 -0.55 8.40 8.17 3g71S1 ALA 32 HA 0.25 0.02 0.59 -0.75 4.34 4.44 3g71S1 ALA 32 HB3 0.19 0.01 0.02 -0.04 1.41 1.59 3g71S1 SER 33 H 0.11 0.06 0.15 -0.55 8.46 8.23 3g71S1 SER 33 HA 0.03 0.25 0.55 -0.75 4.49 4.57 3g71S1 SER 33 HB2 0.03 0.01 0.16 -0.04 3.95 4.12 3g71S1 SER 33 HB3 0.05 0.17 0.11 -0.04 3.93 4.22 3g71S1 LYS 34 H 0.02 0.23 0.13 -0.55 8.42 8.25 3g71S1 LYS 34 HA 0.02 0.12 0.32 -0.75 4.32 4.03 3g71S1 LYS 34 HB2 0.02 -0.01 0.15 -0.04 1.87 1.99 3g71S1 LYS 34 HB3 0.02 0.06 0.01 -0.04 1.79 1.83 3g71S1 LYS 34 HG2 0.01 -0.02 -0.12 -0.04 1.46 1.29 3g71S1 LYS 34 HG3 0.01 -0.01 0.02 -0.04 1.46 1.44 3g71S1 LYS 34 HD2 0.01 -0.01 0.07 -0.04 1.69 1.71 3g71S1 LYS 34 HD3 0.01 0.12 0.09 -0.04 1.68 1.86 3g71S1 LYS 34 HE2 0.01 -0.10 0.09 -0.04 2.99 2.95 3g71S1 LYS 34 HE3 0.01 -0.01 0.06 -0.04 2.99 3.00 3g71S1 GLY 35 H 0.02 0.10 -0.12 -0.55 8.43 7.88 3g71S1 GLY 35 HA2 0.01 0.15 0.38 -0.51 4.01 4.04 3g71S1 GLY 35 HA3 0.02 0.11 0.27 -0.51 4.01 3.90 3g71S1 GLU 36 H 0.04 0.06 -0.29 -0.55 8.60 7.86 3g71S1 GLU 36 HA 0.02 0.11 0.40 -0.75 4.29 4.06 3g71S1 GLU 36 HB2 0.09 0.02 0.07 -0.04 2.09 2.24 3g71S1 GLU 36 HB3 0.08 0.06 0.04 -0.04 1.99 2.12 3g71S1 GLU 36 HG2 0.03 0.08 0.02 -0.04 2.34 2.42 3g71S1 GLU 36 HG3 0.05 -0.09 0.04 -0.04 2.34 2.30 3g71S1 VAL 37 H 0.03 0.33 -0.42 -0.55 8.24 7.64 3g71S1 VAL 37 HA 0.00 0.04 0.40 -0.75 4.13 3.82 3g71S1 VAL 37 HB 0.02 0.11 -0.02 -0.04 2.12 2.19 3g71S1 VAL 37 HG13 0.00 -0.02 -0.18 -0.04 0.97 0.73 3g71S1 VAL 37 HG23 0.04 0.10 -0.18 -0.04 0.95 0.86 3g71S1 ALA 38 H 0.01 0.30 -0.29 -0.55 8.40 7.88 3g71S1 ALA 38 HA 0.01 0.03 0.28 -0.75 4.34 3.91 3g71S1 ALA 38 HB3 0.01 0.06 0.05 -0.04 1.41 1.49 3g71S1 ASP 39 H 0.00 0.43 -0.14 -0.55 8.40 8.15 3g71S1 ASP 39 HA -0.00 0.06 0.32 -0.75 4.63 4.26 3g71S1 ASP 39 HB2 -0.01 0.03 0.14 -0.04 2.71 2.82 3g71S1 ASP 39 HB3 -0.02 0.01 0.01 -0.04 2.70 2.67 3g71S1 ALA 40 H -0.02 0.38 -0.23 -0.55 8.40 7.98 3g71S1 ALA 40 HA -0.04 0.05 0.32 -0.75 4.34 3.91 3g71S1 ALA 40 HB3 -0.04 0.02 0.11 -0.04 1.41 1.46 3g71S1 VAL 41 H -0.04 0.39 -0.41 -0.55 8.24 7.62 3g71S1 VAL 41 HA 0.08 0.06 0.45 -0.75 4.13 3.97 3g71S1 VAL 41 HB -0.01 0.12 0.05 -0.04 2.12 2.23 3g71S1 VAL 41 HG13 0.04 -0.01 -0.16 -0.04 0.97 0.79 3g71S1 VAL 41 HG23 -0.35 0.05 -0.06 -0.04 0.95 0.55 3g71S1 GLU 42 H 0.02 0.45 -0.11 -0.55 8.60 8.41 3g71S1 GLU 42 HA 0.06 -0.05 0.40 -0.75 4.29 3.94 3g71S1 GLU 42 HB2 0.01 0.12 0.18 -0.04 2.09 2.35 3g71S1 GLU 42 HB3 0.02 0.01 0.13 -0.04 1.99 2.11 3g71S1 GLU 42 HG2 0.03 0.03 0.01 -0.04 2.34 2.37 3g71S1 GLU 42 HG3 0.02 0.17 0.06 -0.04 2.34 2.55 3g71S1 GLU 43 H 0.00 0.23 -0.39 -0.55 8.60 7.89 3g71S1 GLU 43 HA -0.01 0.14 0.70 -0.75 4.29 4.36 3g71S1 GLU 43 HB2 -0.04 0.02 0.11 -0.04 2.09 2.14 3g71S1 GLU 43 HB3 -0.04 -0.00 -0.02 -0.04 1.99 1.88 3g71S1 GLU 43 HG2 -0.02 -0.01 -0.01 -0.04 2.34 2.26 3g71S1 GLU 43 HG3 -0.01 0.01 -0.07 -0.04 2.34 2.22 3g71S1 GLN 44 H -0.05 0.46 0.03 -0.55 8.47 8.36 3g71S1 GLN 44 HA -0.18 0.11 0.55 -0.75 4.36 4.08 3g71S1 GLN 44 HB2 -0.20 0.13 0.17 -0.04 2.15 2.21 3g71S1 GLN 44 HB3 -0.65 -0.01 0.02 -0.04 2.02 1.34 3g71S1 GLN 44 HG2 -0.12 -0.05 0.03 -0.04 2.40 2.22 3g71S1 GLN 44 HG3 -0.13 -0.07 0.04 -0.04 2.39 2.19 3g71S1 GLN 44 HE21 -0.14 -0.00 0.02 -0.04 6.97 6.81 3g71S1 GLN 44 HE22 -0.28 -0.00 0.01 -0.04 7.69 7.38 3g71S1 TYR 45 H 0.06 0.15 -0.31 -0.55 8.29 7.64 3g71S1 TYR 45 HA 0.02 0.24 0.90 -0.75 4.56 4.97 3g71S1 TYR 45 HB2 0.04 0.10 -0.05 -0.04 3.06 3.11 3g71S1 TYR 45 HB3 0.05 -0.04 -0.01 -0.04 2.98 2.94 3g71S1 TYR 45 HD2 0.01 0.06 -0.01 -0.04 7.15 7.18 3g71S1 TYR 45 HE2 -0.05 -0.03 -0.09 -0.04 6.85 6.64 3g71S1 ASP 46 H 0.06 0.09 -0.26 -0.55 8.40 7.74 3g71S1 ASP 46 HA 0.04 0.20 0.41 -0.75 4.63 4.52 3g71S1 ASP 46 HB2 0.02 0.00 -0.16 -0.04 2.71 2.53 3g71S1 ASP 46 HB3 0.04 0.09 0.22 -0.04 2.70 3.00 3g71S1 VAL 47 H 0.07 0.20 0.12 -0.55 8.24 8.08 3g71S1 VAL 47 HA 0.04 0.17 0.64 -0.75 4.13 4.23 3g71S1 VAL 47 HB 0.04 -0.12 -0.03 -0.04 2.12 1.97 3g71S1 VAL 47 HG13 0.06 0.05 -0.24 -0.04 0.97 0.80 3g71S1 VAL 47 HG23 0.10 -0.03 -0.33 -0.04 0.95 0.65 3g71S1 THR 48 H 0.03 0.14 0.09 -0.55 8.28 7.99 3g71S1 THR 48 HA 0.02 0.20 0.93 -0.75 4.39 4.78 3g71S1 THR 48 HB 0.02 -0.12 0.15 -0.04 4.32 4.32 3g71S1 THR 48 HG23 0.01 0.02 -0.12 -0.04 1.22 1.09 3g71S1 VAL 49 H 0.02 0.20 0.05 -0.55 8.24 7.96 3g71S1 VAL 49 HA 0.03 0.16 0.68 -0.75 4.13 4.24 3g71S1 VAL 49 HB 0.02 -0.02 0.04 -0.04 2.12 2.13 3g71S1 VAL 49 HG13 0.03 0.00 -0.27 -0.04 0.97 0.68 3g71S1 VAL 49 HG23 0.03 0.01 -0.15 -0.04 0.95 0.81 3g71S1 GLU 50 H 0.02 0.70 0.34 -0.55 8.60 9.11 3g71S1 GLU 50 HA 0.01 0.13 0.73 -0.75 4.29 4.41 3g71S1 GLU 50 HB2 0.01 0.08 0.02 -0.04 2.09 2.16 3g71S1 GLU 50 HB3 0.01 -0.03 -0.03 -0.04 1.99 1.89 3g71S1 GLU 50 HG2 0.01 -0.01 -0.31 -0.04 2.34 2.00 3g71S1 GLU 50 HG3 0.01 0.03 -0.11 -0.04 2.34 2.23 3g71S1 GLN 51 H 0.02 0.32 0.27 -0.55 8.47 8.53 3g71S1 GLN 51 HA 0.01 0.13 0.75 -0.75 4.36 4.50 3g71S1 GLN 51 HB2 0.01 0.03 -0.19 -0.04 2.15 1.96 3g71S1 GLN 51 HB3 0.01 -0.03 0.01 -0.04 2.02 1.98 3g71S1 GLN 51 HG2 0.01 0.04 -0.09 -0.04 2.40 2.32 3g71S1 GLN 51 HG3 0.01 0.02 0.10 -0.04 2.39 2.47 3g71S1 GLN 51 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 3g71S1 GLN 51 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 3g71S1 VAL 52 H 0.02 0.23 0.17 -0.55 8.24 8.11 3g71S1 VAL 52 HA 0.03 0.31 0.96 -0.75 4.13 4.68 3g71S1 VAL 52 HB 0.02 -0.08 0.07 -0.04 2.12 2.09 3g71S1 VAL 52 HG13 0.03 -0.01 -0.22 -0.04 0.97 0.73 3g71S1 VAL 52 HG23 0.03 0.01 -0.21 -0.04 0.95 0.74 3g71S1 ASN 53 H 0.02 0.61 0.26 -0.55 8.53 8.88 3g71S1 ASN 53 HA 0.01 0.13 0.91 -0.75 4.76 5.06 3g71S1 ASN 53 HB2 0.01 0.02 0.17 -0.04 2.88 3.03 3g71S1 ASN 53 HB3 -0.00 0.02 0.01 -0.04 2.79 2.79 3g71S1 ASN 53 HD21 0.01 0.01 -0.15 -0.04 7.03 6.86 3g71S1 ASN 53 HD22 0.01 -0.10 -0.53 -0.04 7.74 7.07 3g71S1 THR 54 H 0.00 0.18 0.14 -0.55 8.28 8.05 3g71S1 THR 54 HA -0.00 0.34 1.26 -0.75 4.39 5.23 3g71S1 THR 54 HB -0.01 0.05 -0.10 -0.04 4.32 4.23 3g71S1 THR 54 HG23 0.01 -0.01 -0.23 -0.04 1.22 0.95 3g71S1 GLN 55 H -0.02 0.70 0.33 -0.55 8.47 8.93 3g71S1 GLN 55 HA -0.02 0.11 0.73 -0.75 4.36 4.44 3g71S1 GLN 55 HB2 -0.03 0.05 -0.15 -0.04 2.15 1.98 3g71S1 GLN 55 HB3 -0.04 -0.01 0.04 -0.04 2.02 1.96 3g71S1 GLN 55 HG2 -0.03 0.02 -0.49 -0.04 2.40 1.86 3g71S1 GLN 55 HG3 -0.02 0.04 -0.05 -0.04 2.39 2.32 3g71S1 GLN 55 HE21 -0.02 -0.03 -0.06 -0.04 6.97 6.82 3g71S1 GLN 55 HE22 -0.02 0.07 -0.12 -0.04 7.69 7.58 3g71S1 ASN 56 H -0.02 0.21 0.10 -0.55 8.53 8.27 3g71S1 ASN 56 HA -0.03 0.12 0.88 -0.75 4.76 4.98 3g71S1 ASN 56 HB2 -0.02 -0.03 0.20 -0.04 2.88 2.98 3g71S1 ASN 56 HB3 -0.02 0.08 0.07 -0.04 2.79 2.88 3g71S1 ASN 56 HD21 -0.02 0.05 -0.04 -0.04 7.03 6.98 3g71S1 ASN 56 HD22 -0.02 -0.02 0.01 -0.04 7.74 7.67 3g71S1 THR 57 H -0.03 0.34 0.26 -0.55 8.28 8.30 3g71S1 THR 57 HA -0.02 0.08 0.46 -0.75 4.39 4.15 3g71S1 THR 57 HB -0.01 -0.06 0.03 -0.04 4.32 4.24 3g71S1 THR 57 HG23 0.00 0.01 -0.01 -0.04 1.22 1.18 3g71S1 MET 58 H -0.00 0.17 0.12 -0.55 8.47 8.21 3g71S1 MET 58 HA -0.00 0.18 0.59 -0.75 4.52 4.53 3g71S1 MET 58 HB2 0.00 -0.03 0.14 -0.04 2.15 2.23 3g71S1 MET 58 HB3 0.00 0.04 0.23 -0.04 2.03 2.27 3g71S1 MET 58 HG2 -0.00 -0.00 0.04 -0.04 2.63 2.63 3g71S1 MET 58 HG3 0.00 0.01 0.06 -0.04 2.56 2.59 3g71S1 MET 58 HE3 -0.00 0.00 0.05 -0.04 2.10 2.11 3g71S1 ASP 59 H 0.01 0.05 -0.93 -0.55 8.40 6.98 3g71S1 ASP 59 HA 0.02 0.24 0.77 -0.75 4.63 4.90 3g71S1 ASP 59 HB2 0.03 -0.09 -0.04 -0.04 2.71 2.57 3g71S1 ASP 59 HB3 0.04 0.05 0.07 -0.04 2.70 2.83 3g71S1 GLY 60 H -0.00 0.33 -0.02 -0.55 8.43 8.19 3g71S1 GLY 60 HA2 -0.01 0.05 0.32 -0.51 4.01 3.86 3g71S1 GLY 60 HA3 -0.01 0.14 0.56 -0.51 4.01 4.20 3g71S1 GLU 61 H 0.01 -0.09 -0.43 -0.55 8.60 7.53 3g71S1 GLU 61 HA -0.01 0.18 0.75 -0.75 4.29 4.45 3g71S1 GLU 61 HB2 0.03 -0.10 -0.08 -0.04 2.09 1.89 3g71S1 GLU 61 HB3 0.03 0.08 0.08 -0.04 1.99 2.13 3g71S1 GLU 61 HG2 0.04 0.06 -0.11 -0.04 2.34 2.29 3g71S1 GLU 61 HG3 0.04 0.08 -0.19 -0.04 2.34 2.23 3g71S1 LYS 62 H -0.02 0.44 0.21 -0.55 8.42 8.50 3g71S1 LYS 62 HA -0.03 0.14 1.10 -0.75 4.32 4.78 3g71S1 LYS 62 HB2 -0.04 -0.01 -0.08 -0.04 1.87 1.70 3g71S1 LYS 62 HB3 -0.03 0.02 -0.20 -0.04 1.79 1.55 3g71S1 LYS 62 HG2 -0.01 -0.04 -0.38 -0.04 1.46 0.99 3g71S1 LYS 62 HG3 -0.02 0.01 -0.19 -0.04 1.46 1.22 3g71S1 LYS 62 HD2 -0.03 0.06 -0.22 -0.04 1.69 1.46 3g71S1 LYS 62 HD3 -0.01 -0.05 -0.20 -0.04 1.68 1.39 3g71S1 LYS 62 HE2 -0.02 -0.09 -0.16 -0.04 2.99 2.67 3g71S1 LYS 62 HE3 -0.04 0.00 -0.07 -0.04 2.99 2.84 3g71S1 LYS 63 H -0.05 0.67 0.39 -0.55 8.42 8.87 3g71S1 LYS 63 HA -0.07 0.24 1.02 -0.75 4.32 4.76 3g71S1 LYS 63 HB2 -0.18 -0.07 0.03 -0.04 1.87 1.61 3g71S1 LYS 63 HB3 -0.11 -0.02 0.13 -0.04 1.79 1.74 3g71S1 LYS 63 HG2 -0.16 -0.01 -0.25 -0.04 1.46 1.01 3g71S1 LYS 63 HG3 -0.27 0.09 -0.03 -0.04 1.46 1.21 3g71S1 LYS 63 HD2 -0.70 -0.02 -0.11 -0.04 1.69 0.82 3g71S1 LYS 63 HD3 -0.71 -0.03 -0.08 -0.04 1.68 0.82 3g71S1 LYS 63 HE2 -0.15 -0.01 -0.08 -0.04 2.99 2.71 3g71S1 LYS 63 HE3 -0.14 0.02 -0.12 -0.04 2.99 2.71 3g71S1 ALA 64 H 0.01 0.81 0.39 -0.55 8.40 9.07 3g71S1 ALA 64 HA 0.01 0.30 1.06 -0.75 4.34 4.95 3g71S1 ALA 64 HB3 0.07 -0.01 -0.08 -0.04 1.41 1.35 3g71S1 VAL 65 H 0.01 0.85 0.33 -0.55 8.24 8.88 3g71S1 VAL 65 HA 0.00 0.11 0.80 -0.75 4.13 4.28 3g71S1 VAL 65 HB 0.00 -0.05 0.19 -0.04 2.12 2.22 3g71S1 VAL 65 HG13 -0.01 0.01 -0.15 -0.04 0.97 0.77 3g71S1 VAL 65 HG23 -0.03 0.02 -0.10 -0.04 0.95 0.80 3g71S1 VAL 66 H 0.06 0.73 0.23 -0.55 8.24 8.71 3g71S1 VAL 66 HA 0.05 0.21 1.06 -0.75 4.13 4.70 3g71S1 VAL 66 HB 0.23 0.13 0.14 -0.04 2.12 2.57 3g71S1 VAL 66 HG13 0.08 -0.01 -0.22 -0.04 0.97 0.77 3g71S1 VAL 66 HG23 0.12 -0.02 -0.23 -0.04 0.95 0.77 3g71S1 ARG 67 H 0.03 0.68 0.36 -0.55 8.46 8.97 3g71S1 ARG 67 HA 0.01 0.19 0.84 -0.75 4.34 4.63 3g71S1 ARG 67 HB2 0.01 -0.04 0.04 -0.04 1.90 1.87 3g71S1 ARG 67 HB3 0.02 -0.20 0.21 -0.04 1.80 1.78 3g71S1 ARG 67 HG2 0.01 0.25 0.01 -0.04 1.67 1.90 3g71S1 ARG 67 HG3 0.01 0.14 0.00 -0.04 1.67 1.78 3g71S1 ARG 67 HD2 0.01 0.06 0.01 -0.04 3.22 3.26 3g71S1 ARG 67 HD3 0.01 -0.07 -0.02 -0.04 3.22 3.10 3g71S1 LEU 68 H 0.01 0.60 0.39 -0.55 8.37 8.82 3g71S1 LEU 68 HA 0.02 0.09 0.81 -0.75 4.35 4.52 3g71S1 LEU 68 HB2 0.01 0.13 0.07 -0.04 1.64 1.80 3g71S1 LEU 68 HB3 0.02 -0.11 0.14 -0.04 1.64 1.64 3g71S1 LEU 68 HG 0.01 0.07 -0.01 -0.04 1.64 1.67 3g71S1 LEU 68 HD13 -0.00 -0.03 -0.18 -0.04 0.93 0.68 3g71S1 LEU 68 HD23 0.04 -0.03 -0.25 -0.04 0.89 0.61 3g71S1 SER 69 H 0.02 0.21 0.30 -0.55 8.46 8.44 3g71S1 SER 69 HA 0.01 0.16 0.70 -0.75 4.49 4.61 3g71S1 SER 69 HB2 0.01 -0.06 0.18 -0.04 3.95 4.04 3g71S1 SER 69 HB3 0.01 0.10 0.09 -0.04 3.93 4.09 3g71S1 GLU 70 H 0.01 0.13 0.18 -0.55 8.60 8.37 3g71S1 GLU 70 HA 0.01 0.19 0.39 -0.75 4.29 4.13 3g71S1 GLU 70 HB2 0.01 -0.05 0.12 -0.04 2.09 2.13 3g71S1 GLU 70 HB3 0.01 0.04 0.09 -0.04 1.99 2.08 3g71S1 GLU 70 HG2 0.01 0.07 0.05 -0.04 2.34 2.43 3g71S1 GLU 70 HG3 0.01 -0.04 0.11 -0.04 2.34 2.37 3g71S1 ASP 71 H 0.01 -0.05 -0.29 -0.55 8.40 7.53 3g71S1 ASP 71 HA 0.01 0.09 0.37 -0.75 4.63 4.34 3g71S1 ASP 71 HB2 0.01 -0.03 -0.01 -0.04 2.71 2.65 3g71S1 ASP 71 HB3 0.01 0.04 0.04 -0.04 2.70 2.76 3g71S1 ASP 72 H 0.01 0.14 -0.25 -0.55 8.40 7.76 3g71S1 ASP 72 HA 0.01 0.14 0.70 -0.75 4.63 4.73 3g71S1 ASP 72 HB2 0.02 0.03 0.05 -0.04 2.71 2.77 3g71S1 ASP 72 HB3 0.02 0.04 0.01 -0.04 2.70 2.73 3g71S1 ASP 73 H 0.01 0.21 0.13 -0.55 8.40 8.20 3g71S1 ASP 73 HA -0.00 0.23 0.89 -0.75 4.63 4.99 3g71S1 ASP 73 HB2 0.00 0.16 -0.02 -0.04 2.71 2.80 3g71S1 ASP 73 HB3 -0.00 -0.05 0.16 -0.04 2.70 2.77 3g71S1 ALA 74 H -0.02 0.30 0.10 -0.55 8.40 8.24 3g71S1 ALA 74 HA -0.04 0.07 0.34 -0.75 4.34 3.96 3g71S1 ALA 74 HB3 -0.05 0.09 -0.05 -0.04 1.41 1.35 3g71S1 GLN 75 H -0.04 0.15 -0.14 -0.55 8.47 7.89 3g71S1 GLN 75 HA -0.06 0.09 0.38 -0.75 4.36 4.02 3g71S1 GLN 75 HB2 -0.03 -0.01 0.03 -0.04 2.15 2.09 3g71S1 GLN 75 HB3 -0.05 0.04 0.01 -0.04 2.02 1.98 3g71S1 GLN 75 HG2 -0.09 -0.02 -0.09 -0.04 2.40 2.15 3g71S1 GLN 75 HG3 -0.07 0.05 0.02 -0.04 2.39 2.35 3g71S1 GLN 75 HE21 -0.07 0.02 0.02 -0.04 6.97 6.90 3g71S1 GLN 75 HE22 -0.09 -0.03 -0.00 -0.04 7.69 7.52 3g71S1 GLU 76 H -0.02 0.13 -0.29 -0.55 8.60 7.88 3g71S1 GLU 76 HA -0.00 0.10 0.45 -0.75 4.29 4.08 3g71S1 GLU 76 HB2 0.00 0.12 0.12 -0.04 2.09 2.29 3g71S1 GLU 76 HB3 0.01 0.04 0.01 -0.04 1.99 2.01 3g71S1 GLU 76 HG2 0.00 0.03 0.01 -0.04 2.34 2.34 3g71S1 GLU 76 HG3 -0.00 -0.08 0.00 -0.04 2.34 2.21 3g71S1 VAL 77 H -0.01 0.23 -0.19 -0.55 8.24 7.71 3g71S1 VAL 77 HA 0.05 0.13 0.54 -0.75 4.13 4.10 3g71S1 VAL 77 HB -0.04 0.02 0.07 -0.04 2.12 2.13 3g71S1 VAL 77 HG13 0.00 0.01 -0.07 -0.04 0.97 0.86 3g71S1 VAL 77 HG23 0.02 0.08 -0.03 -0.04 0.95 0.99 3g71S1 ALA 78 H -0.04 0.38 -0.14 -0.55 8.40 8.05 3g71S1 ALA 78 HA -0.03 0.07 0.44 -0.75 4.34 4.06 3g71S1 ALA 78 HB3 -0.08 -0.00 0.07 -0.04 1.41 1.36 3g71S1 SER 79 H -0.00 0.14 -0.45 -0.55 8.46 7.59 3g71S1 SER 79 HA -0.00 0.10 0.48 -0.75 4.49 4.31 3g71S1 SER 79 HB2 -0.00 -0.05 0.04 -0.04 3.95 3.90 3g71S1 SER 79 HB3 -0.01 0.05 0.10 -0.04 3.93 4.03 3g71S1 ARG 80 H 0.04 0.21 -0.26 -0.55 8.46 7.89 3g71S1 ARG 80 HA 0.03 0.07 0.52 -0.75 4.34 4.21 3g71S1 ARG 80 HB2 0.04 -0.05 0.09 -0.04 1.90 1.94 3g71S1 ARG 80 HB3 0.04 -0.02 0.09 -0.04 1.80 1.87 3g71S1 ARG 80 HG2 0.08 0.15 0.13 -0.04 1.67 1.99 3g71S1 ARG 80 HG3 0.11 -0.02 -0.05 -0.04 1.67 1.67 3g71S1 ARG 80 HD2 0.06 -0.06 0.03 -0.04 3.22 3.21 3g71S1 ARG 80 HD3 0.05 0.02 0.06 -0.04 3.22 3.31 3g71S1 ILE 81 H 0.07 0.17 -0.44 -0.55 8.25 7.50 3g71S1 ILE 81 HA 0.07 0.21 0.65 -0.75 4.18 4.35 3g71S1 ILE 81 HB 0.17 -0.04 0.04 -0.04 1.89 2.01 3g71S1 ILE 81 HG12 0.29 0.09 0.02 -0.04 1.49 1.84 3g71S1 ILE 81 HG13 0.10 0.06 0.04 -0.04 1.21 1.37 3g71S1 ILE 81 HG23 0.19 -0.00 -0.10 -0.04 0.93 0.98 3g71S1 ILE 81 HD13 0.16 -0.04 0.00 -0.04 0.88 0.96