============================================================================= 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 69.813 167.379 31.337 -99.200 -91.000 TRP6 2 1.020 70.876 169.258 32.303 -99.200 -91.000 HIS 7 0.900 60.180 176.269 39.885 -99.200 -91.000 HIS 9 0.900 63.443 179.329 45.994 -99.200 -91.000 PHE 20 1.000 65.905 195.592 50.322 -99.200 -91.000 PHE 26 1.000 66.161 182.392 37.178 -99.200 -91.000 TYR 45 0.840 64.369 184.801 32.438 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n8rT1 SER 1 HA 0.05 -0.12 0.21 -0.75 4.49 3.88 1n8rT1 SER 1 HB2 -0.06 -0.02 0.03 -0.04 3.95 3.86 1n8rT1 SER 1 HB3 -0.06 -0.01 0.01 -0.04 3.93 3.83 1n8rT1 TRP 2 H 0.11 0.04 0.07 -0.55 7.97 7.65 1n8rT1 TRP 2 HA 0.00 0.14 0.62 -0.75 4.62 4.62 1n8rT1 TRP 2 HB2 0.00 0.05 0.02 -0.04 3.23 3.26 1n8rT1 TRP 2 HB3 0.00 0.01 0.06 -0.04 3.23 3.26 1n8rT1 TRP 2 HD1 -0.00 0.03 0.05 -0.04 7.22 7.26 1n8rT1 TRP 2 HE1 -0.00 0.02 -0.01 -0.04 10.20 10.16 1n8rT1 TRP 2 HE3 -0.01 0.33 -0.42 -0.04 7.59 7.45 1n8rT1 TRP 2 HZ2 -0.01 0.05 -0.10 -0.04 7.44 7.34 1n8rT1 TRP 2 HZ3 -0.01 -0.03 -0.10 -0.04 7.13 6.94 1n8rT1 TRP 2 HH2 -0.01 -0.02 -0.29 -0.04 7.19 6.82 1n8rT1 ASP 3 H 0.21 0.14 0.16 -0.55 8.40 8.35 1n8rT1 ASP 3 HA -0.07 0.12 0.64 -0.75 4.63 4.56 1n8rT1 ASP 3 HB2 0.09 0.05 0.04 -0.04 2.71 2.85 1n8rT1 ASP 3 HB3 0.03 -0.04 0.06 -0.04 2.70 2.71 1n8rT1 VAL 4 H -0.03 0.14 0.13 -0.55 8.24 7.93 1n8rT1 VAL 4 HA 0.33 0.06 0.45 -0.75 4.13 4.21 1n8rT1 VAL 4 HB -0.02 0.01 0.09 -0.04 2.12 2.16 1n8rT1 VAL 4 HG13 0.05 0.00 -0.27 -0.04 0.97 0.71 1n8rT1 VAL 4 HG23 -0.08 0.01 0.00 -0.04 0.95 0.85 1n8rT1 ILE 5 H 0.02 0.11 0.00 -0.55 8.25 7.84 1n8rT1 ILE 5 HA -0.01 0.12 0.83 -0.75 4.18 4.37 1n8rT1 ILE 5 HB -0.00 0.02 0.03 -0.04 1.89 1.90 1n8rT1 ILE 5 HG12 -0.33 0.02 -0.14 -0.04 1.49 1.00 1n8rT1 ILE 5 HG13 -0.10 -0.14 -0.18 -0.04 1.21 0.75 1n8rT1 ILE 5 HG23 0.05 0.02 -0.30 -0.04 0.93 0.66 1n8rT1 ILE 5 HD13 -0.15 0.02 -0.21 -0.04 0.88 0.50 1n8rT1 LYS 6 H 0.02 0.69 0.42 -0.55 8.42 9.00 1n8rT1 LYS 6 HA 0.10 0.14 0.73 -0.75 4.32 4.53 1n8rT1 LYS 6 HB2 -0.09 0.14 0.02 -0.04 1.87 1.90 1n8rT1 LYS 6 HB3 0.10 -0.02 -0.06 -0.04 1.79 1.77 1n8rT1 LYS 6 HG2 0.08 0.03 -0.13 -0.04 1.46 1.40 1n8rT1 LYS 6 HG3 0.05 -0.09 -0.31 -0.04 1.46 1.07 1n8rT1 LYS 6 HD2 0.01 -0.04 -0.19 -0.04 1.69 1.42 1n8rT1 LYS 6 HD3 0.09 0.02 -0.09 -0.04 1.68 1.66 1n8rT1 LYS 6 HE2 0.04 0.03 -0.07 -0.04 2.99 2.95 1n8rT1 LYS 6 HE3 0.00 -0.07 -0.17 -0.04 2.99 2.71 1n8rT1 HIS 7 H -0.06 0.33 0.32 -0.55 8.41 8.45 1n8rT1 HIS 7 HA 0.17 0.12 0.37 -0.75 4.63 4.54 1n8rT1 HIS 7 HB2 0.09 0.05 0.13 -0.04 3.26 3.49 1n8rT1 HIS 7 HB3 0.09 0.24 0.01 -0.04 3.20 3.49 1n8rT1 HIS 7 HD2 0.07 0.04 -0.21 -0.04 6.97 6.82 1n8rT1 HIS 7 HE1 0.09 -0.05 -0.13 -0.04 7.75 7.61 1n8rT1 PRO 8 HA -0.05 0.11 0.70 -0.51 4.44 4.68 1n8rT1 PRO 8 HB2 0.04 -0.01 0.08 -0.04 2.28 2.36 1n8rT1 PRO 8 HB3 -0.14 0.08 0.05 -0.04 2.02 1.97 1n8rT1 PRO 8 HG2 0.15 0.08 0.06 -0.04 2.03 2.28 1n8rT1 PRO 8 HG3 0.26 0.05 0.00 -0.04 2.03 2.30 1n8rT1 PRO 8 HD2 0.21 0.13 0.22 -0.04 3.68 4.19 1n8rT1 PRO 8 HD3 0.29 0.14 0.15 -0.04 3.65 4.19 1n8rT1 HIS 9 H -0.01 0.46 0.16 -0.55 8.41 8.48 1n8rT1 HIS 9 HA 0.08 0.09 0.53 -0.75 4.63 4.57 1n8rT1 HIS 9 HB2 -0.02 -0.02 -0.20 -0.04 3.26 2.98 1n8rT1 HIS 9 HB3 -0.06 -0.05 -0.07 -0.04 3.20 2.97 1n8rT1 HIS 9 HD2 0.06 0.04 -0.11 -0.04 6.97 6.91 1n8rT1 HIS 9 HE1 -0.01 -0.06 -0.13 -0.04 7.75 7.51 1n8rT1 VAL 10 H -0.15 0.28 0.10 -0.55 8.24 7.92 1n8rT1 VAL 10 HA -0.12 0.16 1.04 -0.75 4.13 4.46 1n8rT1 VAL 10 HB -0.07 0.06 -0.09 -0.04 2.12 1.98 1n8rT1 VAL 10 HG13 -0.05 0.05 0.09 -0.04 0.97 1.02 1n8rT1 VAL 10 HG23 -0.07 -0.01 -0.18 -0.04 0.95 0.64 1n8rT1 THR 11 H -0.11 0.25 0.15 -0.55 8.28 8.01 1n8rT1 THR 11 HA -0.10 0.26 0.72 -0.75 4.39 4.52 1n8rT1 THR 11 HB -0.06 -0.02 0.10 -0.04 4.32 4.30 1n8rT1 THR 11 HG23 -0.32 0.03 -0.31 -0.04 1.22 0.58 1n8rT1 GLU 12 H -0.05 0.25 0.14 -0.55 8.60 8.39 1n8rT1 GLU 12 HA -0.06 0.12 0.37 -0.75 4.29 3.96 1n8rT1 GLU 12 HB2 -0.03 -0.01 0.07 -0.04 2.09 2.08 1n8rT1 GLU 12 HB3 -0.04 0.08 0.08 -0.04 1.99 2.07 1n8rT1 GLU 12 HG2 -0.03 0.09 0.07 -0.04 2.34 2.42 1n8rT1 GLU 12 HG3 -0.04 0.00 0.14 -0.04 2.34 2.40 1n8rT1 LYS 13 H -0.02 0.11 -0.16 -0.55 8.42 7.80 1n8rT1 LYS 13 HA -0.04 0.09 0.40 -0.75 4.32 4.02 1n8rT1 LYS 13 HB2 -0.00 0.03 0.06 -0.04 1.87 1.92 1n8rT1 LYS 13 HB3 0.02 -0.02 -0.02 -0.04 1.79 1.73 1n8rT1 LYS 13 HG2 -0.00 0.00 -0.23 -0.04 1.46 1.19 1n8rT1 LYS 13 HG3 -0.01 0.02 0.01 -0.04 1.46 1.44 1n8rT1 LYS 13 HD2 0.01 0.01 -0.04 -0.04 1.69 1.62 1n8rT1 LYS 13 HD3 0.01 0.00 -0.09 -0.04 1.68 1.56 1n8rT1 LYS 13 HE2 0.00 0.01 -0.07 -0.04 2.99 2.88 1n8rT1 LYS 13 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 1n8rT1 ALA 14 H -0.02 0.04 -0.31 -0.55 8.40 7.57 1n8rT1 ALA 14 HA -0.02 0.04 0.39 -0.75 4.34 4.00 1n8rT1 ALA 14 HB3 -0.00 -0.06 0.15 -0.04 1.41 1.46 1n8rT1 MET 15 H -0.08 0.46 -0.25 -0.55 8.47 8.05 1n8rT1 MET 15 HA -0.10 0.06 0.47 -0.75 4.52 4.20 1n8rT1 MET 15 HB2 -0.11 0.19 0.23 -0.04 2.15 2.42 1n8rT1 MET 15 HB3 -0.12 -0.03 0.02 -0.04 2.03 1.85 1n8rT1 MET 15 HG2 -0.08 0.03 -0.15 -0.04 2.63 2.38 1n8rT1 MET 15 HG3 -0.07 -0.00 -0.04 -0.04 2.56 2.40 1n8rT1 MET 15 HE3 -0.06 0.01 -0.03 -0.04 2.10 1.98 1n8rT1 ASN 16 H -0.15 0.46 0.05 -0.55 8.53 8.35 1n8rT1 ASN 16 HA -0.57 0.01 0.36 -0.75 4.76 3.80 1n8rT1 ASN 16 HB2 -0.12 0.08 0.15 -0.04 2.88 2.95 1n8rT1 ASN 16 HB3 -0.22 -0.00 0.03 -0.04 2.79 2.55 1n8rT1 ASN 16 HD21 -0.07 -0.03 -0.06 -0.04 7.03 6.83 1n8rT1 ASN 16 HD22 -0.07 -0.04 -0.01 -0.04 7.74 7.58 1n8rT1 ASP 17 H -0.09 0.46 -0.28 -0.55 8.40 7.94 1n8rT1 ASP 17 HA -0.02 0.03 0.40 -0.75 4.63 4.28 1n8rT1 ASP 17 HB2 -0.04 0.13 0.05 -0.04 2.71 2.81 1n8rT1 ASP 17 HB3 -0.03 -0.05 -0.13 -0.04 2.70 2.46 1n8rT1 MET 18 H -0.09 0.42 -0.23 -0.55 8.47 8.02 1n8rT1 MET 18 HA -0.04 0.04 0.67 -0.75 4.52 4.43 1n8rT1 MET 18 HB2 -0.09 0.10 0.22 -0.04 2.15 2.34 1n8rT1 MET 18 HB3 -0.09 0.09 0.29 -0.04 2.03 2.28 1n8rT1 MET 18 HG2 -0.04 -0.08 -0.29 -0.04 2.63 2.17 1n8rT1 MET 18 HG3 -0.06 -0.10 -0.18 -0.04 2.56 2.18 1n8rT1 MET 18 HE3 -0.06 -0.01 -0.02 -0.04 2.10 1.97 1n8rT1 ASP 19 H -0.16 0.66 0.07 -0.55 8.40 8.43 1n8rT1 ASP 19 HA 0.02 0.05 0.59 -0.75 4.63 4.53 1n8rT1 ASP 19 HB2 -0.48 0.00 0.09 -0.04 2.71 2.28 1n8rT1 ASP 19 HB3 0.05 -0.00 0.01 -0.04 2.70 2.71 1n8rT1 PHE 20 H -0.05 0.68 0.07 -0.55 8.34 8.49 1n8rT1 PHE 20 HA -0.00 0.23 0.96 -0.75 4.62 5.05 1n8rT1 PHE 20 HB2 -0.00 0.07 0.07 -0.04 3.15 3.25 1n8rT1 PHE 20 HB3 -0.00 -0.03 0.10 -0.04 3.06 3.08 1n8rT1 PHE 20 HD2 -0.00 0.06 -0.39 -0.04 7.28 6.90 1n8rT1 PHE 20 HE2 -0.00 -0.01 -0.04 -0.04 7.38 7.29 1n8rT1 PHE 20 HZ -0.00 -0.01 -0.02 -0.04 7.32 7.24 1n8rT1 GLN 21 H 0.07 0.24 -0.11 -0.55 8.47 8.12 1n8rT1 GLN 21 HA 0.06 0.24 1.02 -0.75 4.36 4.93 1n8rT1 GLN 21 HB2 0.03 0.05 0.10 -0.04 2.15 2.29 1n8rT1 GLN 21 HB3 0.04 -0.04 0.11 -0.04 2.02 2.09 1n8rT1 GLN 21 HG2 0.09 0.14 -0.34 -0.04 2.40 2.26 1n8rT1 GLN 21 HG3 0.08 -0.05 -0.16 -0.04 2.39 2.22 1n8rT1 GLN 21 HE21 0.03 -0.03 -0.04 -0.04 6.97 6.89 1n8rT1 GLN 21 HE22 0.05 0.05 -0.05 -0.04 7.69 7.70 1n8rT1 ASN 22 H 0.04 0.15 -0.04 -0.55 8.53 8.14 1n8rT1 ASN 22 HA 0.01 -0.01 0.43 -0.75 4.76 4.44 1n8rT1 ASN 22 HB2 0.03 0.00 -0.25 -0.04 2.88 2.62 1n8rT1 ASN 22 HB3 0.02 0.19 0.22 -0.04 2.79 3.18 1n8rT1 ASN 22 HD21 0.02 0.21 -0.23 -0.04 7.03 6.99 1n8rT1 ASN 22 HD22 0.02 0.17 -0.20 -0.04 7.74 7.69 1n8rT1 LYS 23 H -0.01 0.44 0.00 -0.55 8.42 8.30 1n8rT1 LYS 23 HA -0.00 0.24 1.06 -0.75 4.32 4.86 1n8rT1 LYS 23 HB2 -0.01 -0.07 -0.20 -0.04 1.87 1.55 1n8rT1 LYS 23 HB3 -0.01 -0.05 -0.29 -0.04 1.79 1.40 1n8rT1 LYS 23 HG2 0.01 -0.05 -0.25 -0.04 1.46 1.13 1n8rT1 LYS 23 HG3 0.01 0.19 -0.41 -0.04 1.46 1.22 1n8rT1 LYS 23 HD2 0.01 -0.04 -0.11 -0.04 1.69 1.51 1n8rT1 LYS 23 HD3 0.01 -0.06 -0.19 -0.04 1.68 1.39 1n8rT1 LYS 23 HE2 0.01 -0.03 -0.10 -0.04 2.99 2.83 1n8rT1 LYS 23 HE3 0.02 0.10 -0.06 -0.04 2.99 3.01 1n8rT1 LEU 24 H -0.01 0.89 0.34 -0.55 8.37 9.05 1n8rT1 LEU 24 HA -0.19 0.15 0.90 -0.75 4.35 4.46 1n8rT1 LEU 24 HB2 0.03 -0.01 0.08 -0.04 1.64 1.70 1n8rT1 LEU 24 HB3 -0.54 0.04 -0.04 -0.04 1.64 1.06 1n8rT1 LEU 24 HG -0.06 -0.05 -0.25 -0.04 1.64 1.25 1n8rT1 LEU 24 HD13 -0.09 0.00 -0.11 -0.04 0.93 0.69 1n8rT1 LEU 24 HD23 -0.15 0.05 -0.05 -0.04 0.89 0.69 1n8rT1 GLN 25 H -0.28 0.22 0.20 -0.55 8.47 8.07 1n8rT1 GLN 25 HA -0.04 0.39 1.21 -0.75 4.36 5.17 1n8rT1 GLN 25 HB2 -0.04 0.09 0.21 -0.04 2.15 2.37 1n8rT1 GLN 25 HB3 0.01 -0.03 0.03 -0.04 2.02 1.98 1n8rT1 GLN 25 HG2 -0.02 0.04 -0.05 -0.04 2.40 2.32 1n8rT1 GLN 25 HG3 -0.04 -0.03 -0.21 -0.04 2.39 2.07 1n8rT1 GLN 25 HE21 0.01 -0.05 -0.21 -0.04 6.97 6.68 1n8rT1 GLN 25 HE22 -0.01 0.02 -0.13 -0.04 7.69 7.53 1n8rT1 PHE 26 H 0.14 0.58 0.42 -0.55 8.34 8.93 1n8rT1 PHE 26 HA 0.00 0.03 1.14 -0.75 4.62 5.03 1n8rT1 PHE 26 HB2 -0.03 -0.04 -0.05 -0.04 3.15 2.99 1n8rT1 PHE 26 HB3 -0.03 0.07 -0.02 -0.04 3.06 3.04 1n8rT1 PHE 26 HD2 -0.01 0.02 -0.25 -0.04 7.28 7.00 1n8rT1 PHE 26 HE2 -0.12 0.03 -0.15 -0.04 7.38 7.10 1n8rT1 PHE 26 HZ -0.64 0.04 -0.13 -0.04 7.32 6.55 1n8rT1 ALA 27 H -0.02 0.78 0.39 -0.55 8.40 9.01 1n8rT1 ALA 27 HA -0.07 0.18 0.83 -0.75 4.34 4.53 1n8rT1 ALA 27 HB3 -0.44 -0.02 0.11 -0.04 1.41 1.01 1n8rT1 VAL 28 H -0.02 0.79 0.36 -0.55 8.24 8.82 1n8rT1 VAL 28 HA 0.02 0.12 1.10 -0.75 4.13 4.62 1n8rT1 VAL 28 HB 0.05 0.14 0.14 -0.04 2.12 2.41 1n8rT1 VAL 28 HG13 0.00 -0.03 -0.27 -0.04 0.97 0.63 1n8rT1 VAL 28 HG23 0.01 0.02 -0.34 -0.04 0.95 0.59 1n8rT1 ASP 29 H 0.11 0.49 0.24 -0.55 8.40 8.69 1n8rT1 ASP 29 HA -0.07 0.06 0.52 -0.75 4.63 4.38 1n8rT1 ASP 29 HB2 0.25 0.32 0.16 -0.04 2.71 3.39 1n8rT1 ASP 29 HB3 -0.02 -0.11 0.14 -0.04 2.70 2.67 1n8rT1 ASP 30 H -0.14 0.19 0.27 -0.55 8.40 8.17 1n8rT1 ASP 30 HA -0.08 0.08 0.29 -0.75 4.63 4.16 1n8rT1 ASP 30 HB2 -0.10 0.02 0.11 -0.04 2.71 2.71 1n8rT1 ASP 30 HB3 -0.08 -0.02 0.11 -0.04 2.70 2.67 1n8rT1 ARG 31 H -0.51 0.01 -0.70 -0.55 8.46 6.71 1n8rT1 ARG 31 HA -0.17 0.16 0.67 -0.75 4.34 4.26 1n8rT1 ARG 31 HB2 -1.15 0.00 -0.07 -0.04 1.90 0.63 1n8rT1 ARG 31 HB3 -0.23 0.01 0.08 -0.04 1.80 1.61 1n8rT1 ARG 31 HG2 -0.37 0.04 -0.10 -0.04 1.67 1.19 1n8rT1 ARG 31 HG3 -0.82 -0.07 -0.07 -0.04 1.67 0.66 1n8rT1 ARG 31 HD2 -1.07 0.00 -0.03 -0.04 3.22 2.08 1n8rT1 ARG 31 HD3 -0.29 0.02 -0.02 -0.04 3.22 2.88 1n8rT1 ALA 32 H -0.08 0.68 -0.01 -0.55 8.40 8.45 1n8rT1 ALA 32 HA 0.31 -0.00 0.52 -0.75 4.34 4.41 1n8rT1 ALA 32 HB3 0.24 -0.00 0.04 -0.04 1.41 1.64 1n8rT1 SER 33 H 0.11 0.03 0.17 -0.55 8.46 8.22 1n8rT1 SER 33 HA 0.03 0.27 0.62 -0.75 4.49 4.66 1n8rT1 SER 33 HB2 0.03 0.01 0.16 -0.04 3.95 4.11 1n8rT1 SER 33 HB3 0.05 0.18 0.10 -0.04 3.93 4.22 1n8rT1 LYS 34 H 0.02 0.24 0.12 -0.55 8.42 8.24 1n8rT1 LYS 34 HA 0.02 0.11 0.29 -0.75 4.32 3.97 1n8rT1 LYS 34 HB2 0.01 -0.02 0.11 -0.04 1.87 1.93 1n8rT1 LYS 34 HB3 0.01 0.06 -0.00 -0.04 1.79 1.82 1n8rT1 LYS 34 HG2 0.01 -0.01 -0.15 -0.04 1.46 1.27 1n8rT1 LYS 34 HG3 0.01 -0.03 0.03 -0.04 1.46 1.42 1n8rT1 LYS 34 HD2 0.01 -0.03 0.06 -0.04 1.69 1.69 1n8rT1 LYS 34 HD3 0.01 0.20 0.12 -0.04 1.68 1.96 1n8rT1 LYS 34 HE2 0.00 -0.08 0.15 -0.04 2.99 3.02 1n8rT1 LYS 34 HE3 0.00 -0.03 0.05 -0.04 2.99 2.97 1n8rT1 GLY 35 H 0.02 0.07 -0.18 -0.55 8.43 7.79 1n8rT1 GLY 35 HA2 0.01 0.14 0.38 -0.51 4.01 4.03 1n8rT1 GLY 35 HA3 0.01 0.09 0.26 -0.51 4.01 3.86 1n8rT1 GLU 36 H 0.03 0.03 -0.21 -0.55 8.60 7.89 1n8rT1 GLU 36 HA -0.00 0.08 0.39 -0.75 4.29 3.99 1n8rT1 GLU 36 HB2 0.07 0.04 0.10 -0.04 2.09 2.26 1n8rT1 GLU 36 HB3 0.01 0.05 0.05 -0.04 1.99 2.06 1n8rT1 GLU 36 HG2 0.01 0.07 0.03 -0.04 2.34 2.42 1n8rT1 GLU 36 HG3 0.04 -0.12 0.10 -0.04 2.34 2.32 1n8rT1 VAL 37 H 0.02 0.62 -0.25 -0.55 8.24 8.08 1n8rT1 VAL 37 HA -0.02 -0.01 0.22 -0.75 4.13 3.56 1n8rT1 VAL 37 HB 0.01 0.07 -0.01 -0.04 2.12 2.14 1n8rT1 VAL 37 HG13 -0.03 -0.01 -0.28 -0.04 0.97 0.61 1n8rT1 VAL 37 HG23 0.02 0.06 -0.21 -0.04 0.95 0.78 1n8rT1 ALA 38 H -0.00 0.47 -0.38 -0.55 8.40 7.95 1n8rT1 ALA 38 HA -0.01 -0.01 0.32 -0.75 4.34 3.89 1n8rT1 ALA 38 HB3 0.00 0.04 0.05 -0.04 1.41 1.46 1n8rT1 ASP 39 H -0.01 0.53 -0.04 -0.55 8.40 8.33 1n8rT1 ASP 39 HA -0.01 0.03 0.43 -0.75 4.63 4.32 1n8rT1 ASP 39 HB2 -0.02 0.02 0.19 -0.04 2.71 2.85 1n8rT1 ASP 39 HB3 -0.02 -0.01 0.02 -0.04 2.70 2.65 1n8rT1 ALA 40 H -0.03 0.62 0.02 -0.55 8.40 8.46 1n8rT1 ALA 40 HA -0.04 0.00 0.32 -0.75 4.34 3.87 1n8rT1 ALA 40 HB3 -0.05 -0.00 0.04 -0.04 1.41 1.35 1n8rT1 VAL 41 H -0.06 0.45 -0.48 -0.55 8.24 7.60 1n8rT1 VAL 41 HA -0.01 -0.00 0.35 -0.75 4.13 3.71 1n8rT1 VAL 41 HB -0.04 0.15 0.09 -0.04 2.12 2.28 1n8rT1 VAL 41 HG13 -0.03 -0.03 -0.25 -0.04 0.97 0.63 1n8rT1 VAL 41 HG23 -0.36 0.05 -0.04 -0.04 0.95 0.56 1n8rT1 GLU 42 H 0.01 0.55 0.00 -0.55 8.60 8.62 1n8rT1 GLU 42 HA 0.07 -0.09 0.46 -0.75 4.29 3.98 1n8rT1 GLU 42 HB2 0.01 0.06 0.20 -0.04 2.09 2.32 1n8rT1 GLU 42 HB3 0.03 0.07 0.14 -0.04 1.99 2.18 1n8rT1 GLU 42 HG2 0.03 -0.15 -0.01 -0.04 2.34 2.17 1n8rT1 GLU 42 HG3 0.01 0.38 0.15 -0.04 2.34 2.84 1n8rT1 GLU 43 H 0.01 0.53 -0.08 -0.55 8.60 8.51 1n8rT1 GLU 43 HA -0.00 0.04 0.41 -0.75 4.29 3.99 1n8rT1 GLU 43 HB2 -0.02 0.06 0.04 -0.04 2.09 2.13 1n8rT1 GLU 43 HB3 -0.03 -0.02 0.04 -0.04 1.99 1.94 1n8rT1 GLU 43 HG2 -0.01 -0.02 0.00 -0.04 2.34 2.27 1n8rT1 GLU 43 HG3 -0.01 0.16 0.02 -0.04 2.34 2.47 1n8rT1 GLN 44 H 0.03 0.34 -0.28 -0.55 8.47 8.02 1n8rT1 GLN 44 HA -0.14 0.10 0.63 -0.75 4.36 4.20 1n8rT1 GLN 44 HB2 0.03 0.06 0.14 -0.04 2.15 2.33 1n8rT1 GLN 44 HB3 -0.60 -0.02 -0.04 -0.04 2.02 1.33 1n8rT1 GLN 44 HG2 -0.06 0.03 0.02 -0.04 2.40 2.35 1n8rT1 GLN 44 HG3 -0.06 -0.08 -0.02 -0.04 2.39 2.19 1n8rT1 GLN 44 HE21 -0.08 -0.00 0.00 -0.04 6.97 6.85 1n8rT1 GLN 44 HE22 -0.08 -0.02 -0.02 -0.04 7.69 7.53 1n8rT1 TYR 45 H 0.25 0.38 -0.04 -0.55 8.29 8.33 1n8rT1 TYR 45 HA 0.03 0.23 0.87 -0.75 4.56 4.93 1n8rT1 TYR 45 HB2 0.06 -0.01 -0.04 -0.04 3.06 3.02 1n8rT1 TYR 45 HB3 0.06 -0.02 0.05 -0.04 2.98 3.02 1n8rT1 TYR 45 HD2 0.04 0.19 0.02 -0.04 7.15 7.36 1n8rT1 TYR 45 HE2 0.02 -0.02 -0.09 -0.04 6.85 6.73 1n8rT1 ASP 46 H 0.07 0.41 -0.12 -0.55 8.40 8.22 1n8rT1 ASP 46 HA 0.04 0.08 0.39 -0.75 4.63 4.39 1n8rT1 ASP 46 HB2 0.02 0.01 -0.18 -0.04 2.71 2.52 1n8rT1 ASP 46 HB3 0.04 0.12 0.17 -0.04 2.70 3.00 1n8rT1 VAL 47 H 0.07 0.20 0.16 -0.55 8.24 8.12 1n8rT1 VAL 47 HA 0.05 0.20 0.76 -0.75 4.13 4.38 1n8rT1 VAL 47 HB 0.05 -0.17 0.03 -0.04 2.12 1.99 1n8rT1 VAL 47 HG13 0.09 0.05 -0.36 -0.04 0.97 0.70 1n8rT1 VAL 47 HG23 0.07 -0.02 -0.32 -0.04 0.95 0.64 1n8rT1 THR 48 H 0.03 0.13 0.09 -0.55 8.28 7.98 1n8rT1 THR 48 HA 0.02 0.27 1.12 -0.75 4.39 5.05 1n8rT1 THR 48 HB 0.02 -0.13 0.19 -0.04 4.32 4.36 1n8rT1 THR 48 HG23 0.01 0.02 -0.18 -0.04 1.22 1.03 1n8rT1 VAL 49 H 0.02 0.20 0.05 -0.55 8.24 7.96 1n8rT1 VAL 49 HA 0.02 0.09 0.49 -0.75 4.13 3.97 1n8rT1 VAL 49 HB 0.01 -0.00 0.07 -0.04 2.12 2.16 1n8rT1 VAL 49 HG13 0.02 -0.00 -0.26 -0.04 0.97 0.69 1n8rT1 VAL 49 HG23 0.02 0.02 -0.08 -0.04 0.95 0.87 1n8rT1 GLU 50 H 0.02 0.70 0.43 -0.55 8.60 9.20 1n8rT1 GLU 50 HA 0.01 0.13 0.82 -0.75 4.29 4.50 1n8rT1 GLU 50 HB2 0.02 0.16 -0.06 -0.04 2.09 2.16 1n8rT1 GLU 50 HB3 0.01 -0.04 -0.04 -0.04 1.99 1.88 1n8rT1 GLU 50 HG2 0.01 0.01 -0.21 -0.04 2.34 2.11 1n8rT1 GLU 50 HG3 0.01 -0.02 -0.08 -0.04 2.34 2.21 1n8rT1 GLN 51 H 0.02 0.37 0.28 -0.55 8.47 8.60 1n8rT1 GLN 51 HA 0.01 0.12 0.65 -0.75 4.36 4.38 1n8rT1 GLN 51 HB2 0.01 0.12 -0.21 -0.04 2.15 2.03 1n8rT1 GLN 51 HB3 0.01 -0.04 -0.01 -0.04 2.02 1.94 1n8rT1 GLN 51 HG2 0.01 -0.01 -0.24 -0.04 2.40 2.12 1n8rT1 GLN 51 HG3 0.01 -0.01 0.08 -0.04 2.39 2.43 1n8rT1 GLN 51 HE21 0.01 0.00 -0.05 -0.04 6.97 6.89 1n8rT1 GLN 51 HE22 0.01 -0.02 -0.12 -0.04 7.69 7.51 1n8rT1 VAL 52 H 0.01 0.23 0.15 -0.55 8.24 8.09 1n8rT1 VAL 52 HA 0.02 0.34 1.10 -0.75 4.13 4.84 1n8rT1 VAL 52 HB 0.01 -0.07 0.05 -0.04 2.12 2.08 1n8rT1 VAL 52 HG13 0.02 -0.02 -0.27 -0.04 0.97 0.66 1n8rT1 VAL 52 HG23 0.02 -0.00 -0.27 -0.04 0.95 0.66 1n8rT1 ASN 53 H 0.02 0.59 0.30 -0.55 8.53 8.88 1n8rT1 ASN 53 HA 0.01 0.15 1.00 -0.75 4.76 5.17 1n8rT1 ASN 53 HB2 0.01 0.00 0.15 -0.04 2.88 3.00 1n8rT1 ASN 53 HB3 0.00 0.06 0.04 -0.04 2.79 2.84 1n8rT1 ASN 53 HD21 0.00 0.01 -0.02 -0.04 7.03 6.98 1n8rT1 ASN 53 HD22 0.00 0.01 0.01 -0.04 7.74 7.72 1n8rT1 THR 54 H -0.00 0.19 0.21 -0.55 8.28 8.13 1n8rT1 THR 54 HA -0.01 0.45 1.19 -0.75 4.39 5.27 1n8rT1 THR 54 HB -0.01 0.02 -0.01 -0.04 4.32 4.29 1n8rT1 THR 54 HG23 0.01 -0.01 -0.32 -0.04 1.22 0.86 1n8rT1 GLN 55 H -0.02 0.47 0.29 -0.55 8.47 8.67 1n8rT1 GLN 55 HA -0.02 0.09 0.60 -0.75 4.36 4.27 1n8rT1 GLN 55 HB2 -0.03 0.09 -0.17 -0.04 2.15 2.01 1n8rT1 GLN 55 HB3 -0.04 -0.06 -0.00 -0.04 2.02 1.88 1n8rT1 GLN 55 HG2 -0.03 0.10 -0.30 -0.04 2.40 2.13 1n8rT1 GLN 55 HG3 -0.02 0.03 0.01 -0.04 2.39 2.38 1n8rT1 GLN 55 HE21 -0.03 -0.04 -0.07 -0.04 6.97 6.80 1n8rT1 GLN 55 HE22 -0.03 0.07 -0.14 -0.04 7.69 7.55 1n8rT1 ASN 56 H -0.02 0.22 0.14 -0.55 8.53 8.33 1n8rT1 ASN 56 HA -0.03 0.12 0.92 -0.75 4.76 5.02 1n8rT1 ASN 56 HB2 -0.02 -0.02 0.18 -0.04 2.88 2.98 1n8rT1 ASN 56 HB3 -0.03 0.08 0.03 -0.04 2.79 2.83 1n8rT1 ASN 56 HD21 -0.03 0.07 -0.02 -0.04 7.03 7.01 1n8rT1 ASN 56 HD22 -0.02 -0.01 0.02 -0.04 7.74 7.68 1n8rT1 THR 57 H -0.03 0.63 0.34 -0.55 8.28 8.67 1n8rT1 THR 57 HA -0.02 0.15 0.67 -0.75 4.39 4.43 1n8rT1 THR 57 HB -0.03 0.13 0.11 -0.04 4.32 4.50 1n8rT1 THR 57 HG23 -0.00 -0.16 -0.08 -0.04 1.22 0.94 1n8rT1 MET 58 H -0.01 0.19 0.14 -0.55 8.47 8.25 1n8rT1 MET 58 HA -0.01 0.15 0.48 -0.75 4.52 4.39 1n8rT1 MET 58 HB2 0.00 -0.02 0.12 -0.04 2.15 2.21 1n8rT1 MET 58 HB3 0.00 0.05 0.20 -0.04 2.03 2.24 1n8rT1 MET 58 HG2 -0.01 -0.01 0.06 -0.04 2.63 2.64 1n8rT1 MET 58 HG3 -0.00 0.02 0.06 -0.04 2.56 2.59 1n8rT1 MET 58 HE3 -0.00 0.00 0.05 -0.04 2.10 2.11 1n8rT1 ASP 59 H -0.00 -0.04 -1.11 -0.55 8.40 6.70 1n8rT1 ASP 59 HA 0.01 0.27 0.87 -0.75 4.63 5.03 1n8rT1 ASP 59 HB2 0.02 -0.09 -0.02 -0.04 2.71 2.58 1n8rT1 ASP 59 HB3 0.03 0.04 0.06 -0.04 2.70 2.80 1n8rT1 GLY 60 H -0.01 0.51 0.00 -0.55 8.43 8.39 1n8rT1 GLY 60 HA2 -0.02 0.03 0.32 -0.51 4.01 3.84 1n8rT1 GLY 60 HA3 -0.01 0.16 0.67 -0.51 4.01 4.32 1n8rT1 GLU 61 H -0.01 -0.08 -0.29 -0.55 8.60 7.69 1n8rT1 GLU 61 HA -0.03 0.23 0.95 -0.75 4.29 4.69 1n8rT1 GLU 61 HB2 0.01 -0.07 -0.05 -0.04 2.09 1.93 1n8rT1 GLU 61 HB3 -0.01 0.03 0.12 -0.04 1.99 2.09 1n8rT1 GLU 61 HG2 0.01 0.07 -0.19 -0.04 2.34 2.19 1n8rT1 GLU 61 HG3 0.02 0.07 -0.26 -0.04 2.34 2.13 1n8rT1 LYS 62 H -0.04 0.36 0.28 -0.55 8.42 8.47 1n8rT1 LYS 62 HA -0.04 0.15 1.16 -0.75 4.32 4.84 1n8rT1 LYS 62 HB2 -0.04 -0.01 0.02 -0.04 1.87 1.80 1n8rT1 LYS 62 HB3 -0.04 0.14 -0.06 -0.04 1.79 1.79 1n8rT1 LYS 62 HG2 -0.02 -0.07 -0.53 -0.04 1.46 0.81 1n8rT1 LYS 62 HG3 -0.03 0.02 -0.09 -0.04 1.46 1.33 1n8rT1 LYS 62 HD2 -0.01 0.05 -0.27 -0.04 1.69 1.42 1n8rT1 LYS 62 HD3 -0.00 -0.07 -0.21 -0.04 1.68 1.35 1n8rT1 LYS 62 HE2 -0.03 -0.10 -0.12 -0.04 2.99 2.71 1n8rT1 LYS 62 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.88 1n8rT1 LYS 63 H -0.05 0.78 0.43 -0.55 8.42 9.02 1n8rT1 LYS 63 HA -0.06 0.36 1.17 -0.75 4.32 5.03 1n8rT1 LYS 63 HB2 -0.19 -0.06 -0.03 -0.04 1.87 1.54 1n8rT1 LYS 63 HB3 -0.11 -0.02 0.10 -0.04 1.79 1.72 1n8rT1 LYS 63 HG2 -0.12 -0.01 -0.33 -0.04 1.46 0.96 1n8rT1 LYS 63 HG3 -0.22 0.09 -0.01 -0.04 1.46 1.28 1n8rT1 LYS 63 HD2 -0.45 -0.02 -0.13 -0.04 1.69 1.05 1n8rT1 LYS 63 HD3 -0.70 -0.03 -0.10 -0.04 1.68 0.81 1n8rT1 LYS 63 HE2 -0.14 -0.01 -0.10 -0.04 2.99 2.70 1n8rT1 LYS 63 HE3 -0.11 0.02 -0.15 -0.04 2.99 2.70 1n8rT1 ALA 64 H 0.03 0.58 0.36 -0.55 8.40 8.82 1n8rT1 ALA 64 HA 0.01 0.40 1.15 -0.75 4.34 5.15 1n8rT1 ALA 64 HB3 0.06 -0.02 -0.07 -0.04 1.41 1.34 1n8rT1 VAL 65 H 0.02 0.81 0.32 -0.55 8.24 8.83 1n8rT1 VAL 65 HA 0.02 0.13 0.81 -0.75 4.13 4.33 1n8rT1 VAL 65 HB 0.01 -0.06 0.18 -0.04 2.12 2.21 1n8rT1 VAL 65 HG13 0.00 0.00 -0.20 -0.04 0.97 0.73 1n8rT1 VAL 65 HG23 -0.02 0.01 -0.14 -0.04 0.95 0.76 1n8rT1 VAL 66 H 0.08 0.92 0.28 -0.55 8.24 8.96 1n8rT1 VAL 66 HA 0.05 0.28 1.13 -0.75 4.13 4.83 1n8rT1 VAL 66 HB 0.20 0.02 0.14 -0.04 2.12 2.43 1n8rT1 VAL 66 HG13 0.05 -0.00 -0.19 -0.04 0.97 0.79 1n8rT1 VAL 66 HG23 0.12 -0.00 -0.22 -0.04 0.95 0.80 1n8rT1 ARG 67 H 0.03 0.62 0.35 -0.55 8.46 8.90 1n8rT1 ARG 67 HA 0.02 0.16 0.88 -0.75 4.34 4.64 1n8rT1 ARG 67 HB2 0.02 -0.04 0.03 -0.04 1.90 1.86 1n8rT1 ARG 67 HB3 0.02 -0.16 0.17 -0.04 1.80 1.79 1n8rT1 ARG 67 HG2 0.02 0.24 -0.08 -0.04 1.67 1.81 1n8rT1 ARG 67 HG3 0.02 0.16 -0.03 -0.04 1.67 1.78 1n8rT1 ARG 67 HD2 0.02 0.08 0.01 -0.04 3.22 3.28 1n8rT1 ARG 67 HD3 0.02 -0.08 -0.02 -0.04 3.22 3.09 1n8rT1 LEU 68 H 0.02 0.67 0.39 -0.55 8.37 8.89 1n8rT1 LEU 68 HA 0.02 0.05 0.72 -0.75 4.35 4.39 1n8rT1 LEU 68 HB2 0.02 0.11 0.02 -0.04 1.64 1.75 1n8rT1 LEU 68 HB3 0.02 -0.11 0.06 -0.04 1.64 1.58 1n8rT1 LEU 68 HG 0.02 0.08 -0.03 -0.04 1.64 1.67 1n8rT1 LEU 68 HD13 0.01 -0.03 -0.18 -0.04 0.93 0.69 1n8rT1 LEU 68 HD23 0.03 -0.03 -0.28 -0.04 0.89 0.58 1n8rT1 SER 69 H 0.02 0.28 0.30 -0.55 8.46 8.51 1n8rT1 SER 69 HA 0.01 0.12 0.61 -0.75 4.49 4.48 1n8rT1 SER 69 HB2 0.01 -0.05 0.14 -0.04 3.95 4.01 1n8rT1 SER 69 HB3 0.01 0.12 0.11 -0.04 3.93 4.13 1n8rT1 GLU 70 H 0.01 0.14 0.20 -0.55 8.60 8.41 1n8rT1 GLU 70 HA 0.01 0.14 0.36 -0.75 4.29 4.06 1n8rT1 GLU 70 HB2 0.01 -0.07 0.10 -0.04 2.09 2.10 1n8rT1 GLU 70 HB3 0.01 0.04 0.05 -0.04 1.99 2.05 1n8rT1 GLU 70 HG2 0.01 0.06 0.08 -0.04 2.34 2.45 1n8rT1 GLU 70 HG3 0.01 -0.03 0.14 -0.04 2.34 2.42 1n8rT1 ASP 71 H 0.01 -0.10 -0.57 -0.55 8.40 7.20 1n8rT1 ASP 71 HA 0.01 0.06 0.39 -0.75 4.63 4.34 1n8rT1 ASP 71 HB2 0.01 -0.06 0.05 -0.04 2.71 2.68 1n8rT1 ASP 71 HB3 0.02 -0.05 0.00 -0.04 2.70 2.63 1n8rT1 ASP 72 H 0.02 0.45 -0.10 -0.55 8.40 8.22 1n8rT1 ASP 72 HA 0.02 0.15 0.75 -0.75 4.63 4.81 1n8rT1 ASP 72 HB2 0.02 0.01 0.06 -0.04 2.71 2.75 1n8rT1 ASP 72 HB3 0.03 -0.00 0.05 -0.04 2.70 2.74 1n8rT1 ASP 73 H 0.02 0.18 0.10 -0.55 8.40 8.15 1n8rT1 ASP 73 HA 0.02 0.23 0.91 -0.75 4.63 5.04 1n8rT1 ASP 73 HB2 0.02 0.16 -0.07 -0.04 2.71 2.78 1n8rT1 ASP 73 HB3 0.02 -0.03 0.15 -0.04 2.70 2.80 1n8rT1 ALA 74 H 0.01 0.29 0.08 -0.55 8.40 8.23 1n8rT1 ALA 74 HA -0.01 0.04 0.29 -0.75 4.34 3.90 1n8rT1 ALA 74 HB3 -0.02 0.09 -0.07 -0.04 1.41 1.36 1n8rT1 GLN 75 H 0.00 0.19 -0.09 -0.55 8.47 8.02 1n8rT1 GLN 75 HA -0.02 0.05 0.31 -0.75 4.36 3.95 1n8rT1 GLN 75 HB2 0.01 -0.02 0.02 -0.04 2.15 2.11 1n8rT1 GLN 75 HB3 0.00 0.03 -0.01 -0.04 2.02 2.01 1n8rT1 GLN 75 HG2 -0.00 -0.03 -0.04 -0.04 2.40 2.29 1n8rT1 GLN 75 HG3 0.01 0.07 0.06 -0.04 2.39 2.48 1n8rT1 GLN 75 HE21 0.05 0.01 0.03 -0.04 6.97 7.02 1n8rT1 GLN 75 HE22 0.02 -0.04 0.01 -0.04 7.69 7.64 1n8rT1 GLU 76 H 0.01 0.16 -0.40 -0.55 8.60 7.83 1n8rT1 GLU 76 HA 0.02 0.09 0.52 -0.75 4.29 4.16 1n8rT1 GLU 76 HB2 0.03 0.08 0.11 -0.04 2.09 2.26 1n8rT1 GLU 76 HB3 0.02 0.03 0.01 -0.04 1.99 2.01 1n8rT1 GLU 76 HG2 0.02 0.01 -0.03 -0.04 2.34 2.29 1n8rT1 GLU 76 HG3 0.02 -0.09 0.01 -0.04 2.34 2.23 1n8rT1 VAL 77 H 0.02 0.41 0.07 -0.55 8.24 8.19 1n8rT1 VAL 77 HA 0.09 0.08 0.40 -0.75 4.13 3.95 1n8rT1 VAL 77 HB -0.00 0.00 0.07 -0.04 2.12 2.15 1n8rT1 VAL 77 HG13 0.11 0.01 -0.09 -0.04 0.97 0.95 1n8rT1 VAL 77 HG23 0.05 0.06 -0.02 -0.04 0.95 1.00 1n8rT1 ALA 78 H -0.01 0.59 -0.22 -0.55 8.40 8.22 1n8rT1 ALA 78 HA 0.02 0.03 0.41 -0.75 4.34 4.04 1n8rT1 ALA 78 HB3 -0.06 -0.01 0.02 -0.04 1.41 1.32 1n8rT1 SER 79 H 0.02 0.26 -0.28 -0.55 8.46 7.91 1n8rT1 SER 79 HA 0.01 0.03 0.40 -0.75 4.49 4.18 1n8rT1 SER 79 HB2 0.01 -0.08 0.11 -0.04 3.95 3.95 1n8rT1 SER 79 HB3 0.01 0.08 0.18 -0.04 3.93 4.16 1n8rT1 ARG 80 H 0.05 0.33 -0.42 -0.55 8.46 7.88 1n8rT1 ARG 80 HA 0.03 0.10 0.66 -0.75 4.34 4.38 1n8rT1 ARG 80 HB2 0.04 -0.06 0.16 -0.04 1.90 2.00 1n8rT1 ARG 80 HB3 0.04 -0.05 0.07 -0.04 1.80 1.82 1n8rT1 ARG 80 HG2 0.11 0.29 0.04 -0.04 1.67 2.07 1n8rT1 ARG 80 HG3 0.09 -0.08 -0.02 -0.04 1.67 1.61 1n8rT1 ARG 80 HD2 0.06 -0.10 0.02 -0.04 3.22 3.16 1n8rT1 ARG 80 HD3 0.08 0.13 0.12 -0.04 3.22 3.50 1n8rT1 ILE 81 H 0.05 0.41 -0.48 -0.55 8.25 7.68 1n8rT1 ILE 81 HA 0.05 0.19 0.67 -0.75 4.18 4.33 1n8rT1 ILE 81 HB 0.10 -0.06 0.06 -0.04 1.89 1.95 1n8rT1 ILE 81 HG12 0.11 0.12 0.03 -0.04 1.49 1.71 1n8rT1 ILE 81 HG13 0.07 -0.00 0.08 -0.04 1.21 1.32 1n8rT1 ILE 81 HG23 0.13 -0.00 -0.14 -0.04 0.93 0.87 1n8rT1 ILE 81 HD13 0.25 -0.04 -0.02 -0.04 0.88 1.03