============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 11 1.000 0.995 3.258 -0.739 -99.200 -91.000 TYR 18 0.840 1.488 -2.776 -8.279 -99.200 -91.000 PHE 20 1.000 -8.232 1.243 -4.378 -99.200 -91.000 HIS 21 0.900 -5.088 -4.366 -9.407 -99.200 -91.000 HIS 29 0.900 -5.212 -12.340 5.074 -99.200 -91.000 TRP 30 1.040 -3.630 -4.262 6.283 -99.200 -91.000 TRP6 30 1.020 -4.621 -3.234 4.357 -99.200 -91.000 TRP 35 1.040 5.926 -9.340 2.379 -99.200 -91.000 TRP6 35 1.020 5.247 -10.894 4.064 -99.200 -91.000 PHE 37 1.000 -0.748 -7.189 -5.918 -99.200 -91.000 PHE 39 1.000 2.231 -2.423 -2.388 -99.200 -91.000 HIS 50 0.900 -1.211 6.431 7.583 -99.200 -91.000 TYR 52 0.840 -8.889 -0.134 2.020 -99.200 -91.000 HIS 53 0.900 -7.452 2.810 8.795 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x58A5 GLY 1 HA2 0.03 -0.07 0.20 -0.51 4.01 3.66 1x58A5 GLY 1 HA3 0.02 -0.06 0.12 -0.51 4.01 3.58 1x58A5 SER 2 H -0.06 0.19 0.10 -0.55 8.46 8.14 1x58A5 SER 2 HA -0.07 0.11 0.80 -0.75 4.49 4.57 1x58A5 SER 2 HB2 -0.24 -0.03 0.00 -0.04 3.95 3.65 1x58A5 SER 2 HB3 -0.17 0.08 0.05 -0.04 3.93 3.85 1x58A5 SER 3 H -0.09 0.14 0.12 -0.55 8.46 8.08 1x58A5 SER 3 HA -0.08 0.01 0.54 -0.75 4.49 4.21 1x58A5 SER 3 HB2 -0.04 0.01 0.08 -0.04 3.95 3.96 1x58A5 SER 3 HB3 -0.06 0.04 0.03 -0.04 3.93 3.90 1x58A5 GLY 4 H -0.07 0.03 0.01 -0.55 8.43 7.85 1x58A5 GLY 4 HA2 -0.08 0.22 0.57 -0.51 4.01 4.21 1x58A5 GLY 4 HA3 -0.03 0.01 0.36 -0.51 4.01 3.84 1x58A5 SER 5 H 0.04 0.15 0.16 -0.55 8.46 8.27 1x58A5 SER 5 HA 0.02 0.00 0.33 -0.75 4.49 4.10 1x58A5 SER 5 HB2 0.00 -0.09 -0.08 -0.04 3.95 3.74 1x58A5 SER 5 HB3 0.00 0.20 0.06 -0.04 3.93 4.15 1x58A5 SER 6 H 0.08 0.03 -0.23 -0.55 8.46 7.79 1x58A5 SER 6 HA 0.02 0.17 0.79 -0.75 4.49 4.72 1x58A5 SER 6 HB2 0.03 0.10 -0.18 -0.04 3.95 3.87 1x58A5 SER 6 HB3 0.07 0.00 -0.07 -0.04 3.93 3.89 1x58A5 GLY 7 H 0.01 0.48 0.19 -0.55 8.43 8.56 1x58A5 GLY 7 HA2 0.03 0.16 0.18 -0.51 4.01 3.87 1x58A5 GLY 7 HA3 0.02 -0.21 -0.07 -0.51 4.01 3.25 1x58A5 ARG 8 H 0.04 0.38 0.15 -0.55 8.46 8.47 1x58A5 ARG 8 HA 0.02 -0.13 0.31 -0.75 4.34 3.78 1x58A5 ARG 8 HB2 0.01 -0.07 -0.06 -0.04 1.90 1.74 1x58A5 ARG 8 HB3 -0.00 0.23 0.27 -0.04 1.80 2.26 1x58A5 ARG 8 HG2 0.00 0.02 0.03 -0.04 1.67 1.68 1x58A5 ARG 8 HG3 0.01 -0.08 0.09 -0.04 1.67 1.64 1x58A5 ARG 8 HD2 -0.00 0.07 0.00 -0.04 3.22 3.25 1x58A5 ARG 8 HD3 0.00 -0.01 0.01 -0.04 3.22 3.18 1x58A5 LYS 9 H 0.01 0.01 0.05 -0.55 8.42 7.93 1x58A5 LYS 9 HA 0.01 -0.10 0.35 -0.75 4.32 3.82 1x58A5 LYS 9 HB2 -0.03 0.18 0.05 -0.04 1.87 2.04 1x58A5 LYS 9 HB3 -0.02 0.01 0.08 -0.04 1.79 1.82 1x58A5 LYS 9 HG2 -0.00 -0.05 0.06 -0.04 1.46 1.43 1x58A5 LYS 9 HG3 -0.01 -0.02 -0.05 -0.04 1.46 1.34 1x58A5 LYS 9 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.62 1x58A5 LYS 9 HD3 -0.02 0.06 -0.01 -0.04 1.68 1.68 1x58A5 LYS 9 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 1x58A5 LYS 9 HE3 -0.02 0.03 0.00 -0.04 2.99 2.97 1x58A5 ASP 10 H 0.05 -0.05 -0.04 -0.55 8.40 7.81 1x58A5 ASP 10 HA 0.17 -0.14 0.33 -0.75 4.63 4.23 1x58A5 ASP 10 HB2 -0.05 0.24 0.14 -0.04 2.71 3.00 1x58A5 ASP 10 HB3 0.09 -0.02 0.03 -0.04 2.70 2.76 1x58A5 PHE 11 H 0.24 -0.03 -0.07 -0.55 8.34 7.94 1x58A5 PHE 11 HA 0.03 -0.10 0.33 -0.75 4.62 4.13 1x58A5 PHE 11 HB2 -0.02 0.31 0.30 -0.04 3.15 3.70 1x58A5 PHE 11 HB3 -0.01 -0.06 0.05 -0.04 3.06 2.99 1x58A5 PHE 11 HD2 0.03 -0.12 -0.39 -0.04 7.28 6.76 1x58A5 PHE 11 HE2 0.02 -0.01 -0.12 -0.04 7.38 7.24 1x58A5 PHE 11 HZ -0.10 -0.05 -0.37 -0.04 7.32 6.75 1x58A5 THR 12 H 0.05 0.05 0.17 -0.55 8.28 8.00 1x58A5 THR 12 HA 0.03 0.16 0.83 -0.75 4.39 4.67 1x58A5 THR 12 HB 0.01 0.08 0.14 -0.04 4.32 4.52 1x58A5 THR 12 HG23 -0.04 -0.02 0.08 -0.04 1.22 1.20 1x58A5 LYS 13 H -0.01 0.17 0.09 -0.55 8.42 8.11 1x58A5 LYS 13 HA -0.01 0.47 0.41 -0.75 4.32 4.44 1x58A5 LYS 13 HB2 -0.02 -0.06 0.07 -0.04 1.87 1.81 1x58A5 LYS 13 HB3 -0.02 0.03 -0.03 -0.04 1.79 1.72 1x58A5 LYS 13 HG2 0.01 0.14 -0.41 -0.04 1.46 1.16 1x58A5 LYS 13 HG3 0.00 -0.10 -0.17 -0.04 1.46 1.16 1x58A5 LYS 13 HD2 0.00 -0.05 -0.04 -0.04 1.69 1.56 1x58A5 LYS 13 HD3 0.00 -0.01 -0.08 -0.04 1.68 1.55 1x58A5 LYS 13 HE2 0.01 0.35 -0.08 -0.04 2.99 3.23 1x58A5 LYS 13 HE3 0.01 -0.07 -0.08 -0.04 2.99 2.81 1x58A5 GLU 14 H -0.12 0.02 -0.22 -0.55 8.60 7.73 1x58A5 GLU 14 HA -0.43 0.13 0.44 -0.75 4.29 3.67 1x58A5 GLU 14 HB2 -0.20 -0.10 0.11 -0.04 2.09 1.86 1x58A5 GLU 14 HB3 -0.48 0.13 0.01 -0.04 1.99 1.61 1x58A5 GLU 14 HG2 -0.07 -0.06 0.04 -0.04 2.34 2.20 1x58A5 GLU 14 HG3 -0.02 0.07 0.03 -0.04 2.34 2.38 1x58A5 GLU 15 H -0.29 0.01 -0.06 -0.55 8.60 7.72 1x58A5 GLU 15 HA -0.65 0.13 0.33 -0.75 4.29 3.34 1x58A5 GLU 15 HB2 -0.10 -0.03 0.13 -0.04 2.09 2.05 1x58A5 GLU 15 HB3 -0.38 0.09 -0.02 -0.04 1.99 1.63 1x58A5 GLU 15 HG2 -0.33 -0.01 0.10 -0.04 2.34 2.05 1x58A5 GLU 15 HG3 -0.28 0.14 0.10 -0.04 2.34 2.27 1x58A5 VAL 16 H -0.01 0.36 -0.26 -0.55 8.24 7.78 1x58A5 VAL 16 HA 0.04 0.03 0.49 -0.75 4.13 3.94 1x58A5 VAL 16 HB 0.01 0.18 0.13 -0.04 2.12 2.40 1x58A5 VAL 16 HG13 -0.02 -0.03 -0.14 -0.04 0.97 0.74 1x58A5 VAL 16 HG23 0.07 0.00 -0.11 -0.04 0.95 0.87 1x58A5 ASN 17 H -0.22 0.51 -0.14 -0.55 8.53 8.13 1x58A5 ASN 17 HA -0.17 0.00 0.52 -0.75 4.76 4.36 1x58A5 ASN 17 HB2 -0.35 0.11 0.25 -0.04 2.88 2.84 1x58A5 ASN 17 HB3 -0.20 -0.04 0.05 -0.04 2.79 2.56 1x58A5 ASN 17 HD21 -0.09 -0.07 -0.07 -0.04 7.03 6.77 1x58A5 ASN 17 HD22 -0.02 -0.07 -0.09 -0.04 7.74 7.51 1x58A5 TYR 18 H -0.54 0.60 -0.05 -0.55 8.29 7.75 1x58A5 TYR 18 HA -0.66 -0.00 0.32 -0.75 4.56 3.47 1x58A5 TYR 18 HB2 -0.72 0.09 0.05 -0.04 3.06 2.44 1x58A5 TYR 18 HB3 -0.88 -0.00 -0.05 -0.04 2.98 2.01 1x58A5 TYR 18 HD2 -0.39 -0.03 -0.15 -0.04 7.15 6.54 1x58A5 TYR 18 HE2 -0.02 0.05 -0.01 -0.04 6.85 6.83 1x58A5 LEU 19 H 0.00 0.51 -0.33 -0.55 8.37 8.00 1x58A5 LEU 19 HA 0.22 -0.03 0.43 -0.75 4.35 4.22 1x58A5 LEU 19 HB2 0.23 0.10 0.14 -0.04 1.64 2.08 1x58A5 LEU 19 HB3 -0.25 0.11 0.13 -0.04 1.64 1.59 1x58A5 LEU 19 HG 0.11 0.00 -0.03 -0.04 1.64 1.68 1x58A5 LEU 19 HD13 0.27 -0.00 -0.12 -0.04 0.93 1.04 1x58A5 LEU 19 HD23 0.30 -0.03 0.00 -0.04 0.89 1.12 1x58A5 PHE 20 H -0.12 0.59 -0.04 -0.55 8.34 8.21 1x58A5 PHE 20 HA 0.11 0.02 0.35 -0.75 4.62 4.35 1x58A5 PHE 20 HB2 -0.13 0.07 0.17 -0.04 3.15 3.21 1x58A5 PHE 20 HB3 0.03 -0.01 -0.01 -0.04 3.06 3.03 1x58A5 PHE 20 HD2 0.08 -0.04 -0.04 -0.04 7.28 7.24 1x58A5 PHE 20 HE2 0.04 -0.05 -0.03 -0.04 7.38 7.30 1x58A5 PHE 20 HZ -0.03 0.08 0.02 -0.04 7.32 7.35 1x58A5 HIS 21 H -0.06 0.70 -0.07 -0.55 8.41 8.43 1x58A5 HIS 21 HA 0.14 0.02 0.41 -0.75 4.63 4.46 1x58A5 HIS 21 HB2 -0.23 0.01 0.11 -0.04 3.26 3.11 1x58A5 HIS 21 HB3 0.32 -0.02 0.00 -0.04 3.20 3.45 1x58A5 HIS 21 HD2 0.36 -0.06 -0.21 -0.04 6.97 7.02 1x58A5 HIS 21 HE1 0.10 -0.02 -0.01 -0.04 7.75 7.78 1x58A5 GLY 22 H -0.16 0.67 -0.13 -0.55 8.43 8.26 1x58A5 GLY 22 HA2 0.36 -0.02 0.35 -0.51 4.01 4.19 1x58A5 GLY 22 HA3 0.09 0.10 0.34 -0.51 4.01 4.02 1x58A5 VAL 23 H 0.03 0.70 -0.02 -0.55 8.24 8.40 1x58A5 VAL 23 HA -0.21 0.16 0.25 -0.75 4.13 3.59 1x58A5 VAL 23 HB 0.03 0.12 0.05 -0.04 2.12 2.28 1x58A5 VAL 23 HG13 -0.34 -0.03 -0.12 -0.04 0.97 0.43 1x58A5 VAL 23 HG23 -0.30 -0.00 -0.07 -0.04 0.95 0.54 1x58A5 LYS 24 H 0.11 0.35 -0.65 -0.55 8.42 7.68 1x58A5 LYS 24 HA 0.06 0.03 0.59 -0.75 4.32 4.25 1x58A5 LYS 24 HB2 0.14 -0.01 0.10 -0.04 1.87 2.05 1x58A5 LYS 24 HB3 0.17 0.15 0.23 -0.04 1.79 2.30 1x58A5 LYS 24 HG2 0.07 -0.03 0.03 -0.04 1.46 1.48 1x58A5 LYS 24 HG3 0.10 -0.03 0.02 -0.04 1.46 1.50 1x58A5 LYS 24 HD2 0.13 0.00 0.00 -0.04 1.69 1.78 1x58A5 LYS 24 HD3 0.08 0.00 -0.34 -0.04 1.68 1.38 1x58A5 LYS 24 HE2 0.05 -0.00 -0.03 -0.04 2.99 2.97 1x58A5 LYS 24 HE3 0.08 -0.01 -0.01 -0.04 2.99 3.00 1x58A5 THR 25 H 0.11 0.47 0.08 -0.55 8.28 8.39 1x58A5 THR 25 HA 0.05 0.10 0.52 -0.75 4.39 4.30 1x58A5 THR 25 HB 0.11 0.00 0.07 -0.04 4.32 4.46 1x58A5 THR 25 HG23 0.17 0.02 0.01 -0.04 1.22 1.37 1x58A5 MET 26 H 0.03 0.57 0.08 -0.55 8.47 8.60 1x58A5 MET 26 HA 0.01 0.12 0.81 -0.75 4.52 4.71 1x58A5 MET 26 HB2 -0.00 0.15 -0.00 -0.04 2.15 2.25 1x58A5 MET 26 HB3 -0.01 -0.15 0.06 -0.04 2.03 1.89 1x58A5 MET 26 HG2 -0.03 -0.08 -0.04 -0.04 2.63 2.43 1x58A5 MET 26 HG3 0.02 0.09 -0.42 -0.04 2.56 2.21 1x58A5 MET 26 HE3 0.06 -0.01 -0.21 -0.04 2.10 1.90 1x58A5 GLY 27 H -0.05 0.23 -0.14 -0.55 8.43 7.92 1x58A5 GLY 27 HA2 -0.15 0.29 0.39 -0.51 4.01 4.02 1x58A5 GLY 27 HA3 -0.12 -0.01 0.60 -0.51 4.01 3.97 1x58A5 ASN 28 H -0.34 0.17 0.12 -0.55 8.53 7.93 1x58A5 ASN 28 HA -1.24 0.09 0.10 -0.75 4.76 2.96 1x58A5 ASN 28 HB2 -0.38 0.01 0.09 -0.04 2.88 2.56 1x58A5 ASN 28 HB3 -0.39 -0.04 0.16 -0.04 2.79 2.49 1x58A5 ASN 28 HD21 -0.05 -0.02 0.03 -0.04 7.03 6.95 1x58A5 ASN 28 HD22 -0.02 0.05 0.02 -0.04 7.74 7.75 1x58A5 HIS 29 H -0.41 0.51 -0.79 -0.55 8.41 7.17 1x58A5 HIS 29 HA -0.36 0.02 0.62 -0.75 4.63 4.15 1x58A5 HIS 29 HB2 -0.23 0.13 0.07 -0.04 3.26 3.19 1x58A5 HIS 29 HB3 -0.20 -0.19 0.02 -0.04 3.20 2.79 1x58A5 HIS 29 HD2 -0.10 -0.09 0.01 -0.04 6.97 6.74 1x58A5 HIS 29 HE1 -0.08 0.02 0.01 -0.04 7.75 7.66 1x58A5 TRP 30 H -0.43 0.36 0.18 -0.55 7.97 7.54 1x58A5 TRP 30 HA -0.15 0.15 0.09 -0.75 4.62 3.95 1x58A5 TRP 30 HB2 -0.14 -0.07 0.09 -0.04 3.23 3.07 1x58A5 TRP 30 HB3 -0.16 0.10 0.03 -0.04 3.23 3.15 1x58A5 TRP 30 HD1 -0.10 -0.04 0.07 -0.04 7.22 7.11 1x58A5 TRP 30 HE1 -0.09 0.02 0.05 -0.04 10.20 10.13 1x58A5 TRP 30 HE3 -0.14 -0.04 -0.13 -0.04 7.59 7.25 1x58A5 TRP 30 HZ2 -0.15 0.04 -0.03 -0.04 7.44 7.26 1x58A5 TRP 30 HZ3 -0.14 0.05 -0.17 -0.04 7.13 6.83 1x58A5 TRP 30 HH2 -0.69 0.06 -0.11 -0.04 7.19 6.41 1x58A5 ASN 31 H -0.12 0.12 0.00 -0.55 8.53 7.99 1x58A5 ASN 31 HA -0.61 0.05 0.38 -0.75 4.76 3.83 1x58A5 ASN 31 HB2 -0.39 -0.00 0.10 -0.04 2.88 2.55 1x58A5 ASN 31 HB3 -1.23 0.09 0.01 -0.04 2.79 1.62 1x58A5 ASN 31 HD21 -0.03 -0.02 0.10 -0.04 7.03 7.04 1x58A5 ASN 31 HD22 0.03 0.03 0.05 -0.04 7.74 7.80 1x58A5 SER 32 H -0.38 0.04 -0.23 -0.55 8.46 7.34 1x58A5 SER 32 HA -0.23 0.06 0.33 -0.75 4.49 3.90 1x58A5 SER 32 HB2 -0.11 0.14 0.02 -0.04 3.95 3.96 1x58A5 SER 32 HB3 -0.07 0.07 0.01 -0.04 3.93 3.90 1x58A5 ILE 33 H -0.14 0.37 -0.28 -0.55 8.25 7.66 1x58A5 ILE 33 HA 0.27 0.03 0.41 -0.75 4.18 4.14 1x58A5 ILE 33 HB 0.03 0.07 0.13 -0.04 1.89 2.07 1x58A5 ILE 33 HG12 0.13 -0.09 -0.00 -0.04 1.49 1.49 1x58A5 ILE 33 HG13 -0.04 0.09 0.01 -0.04 1.21 1.23 1x58A5 ILE 33 HG23 0.19 -0.00 -0.14 -0.04 0.93 0.94 1x58A5 ILE 33 HD13 -0.22 0.03 -0.24 -0.04 0.88 0.41 1x58A5 LEU 34 H -0.26 0.51 -0.09 -0.55 8.37 7.98 1x58A5 LEU 34 HA -0.22 -0.03 0.26 -0.75 4.35 3.60 1x58A5 LEU 34 HB2 -0.38 0.06 0.17 -0.04 1.64 1.45 1x58A5 LEU 34 HB3 -0.43 0.05 -0.03 -0.04 1.64 1.19 1x58A5 LEU 34 HG -0.22 -0.04 -0.14 -0.04 1.64 1.20 1x58A5 LEU 34 HD13 0.10 -0.02 -0.26 -0.04 0.93 0.71 1x58A5 LEU 34 HD23 -0.11 -0.01 -0.03 -0.04 0.89 0.71 1x58A5 TRP 35 H -0.09 0.24 -0.57 -0.55 7.97 7.00 1x58A5 TRP 35 HA 0.10 0.12 0.82 -0.75 4.62 4.92 1x58A5 TRP 35 HB2 0.05 0.05 0.07 -0.04 3.23 3.36 1x58A5 TRP 35 HB3 0.04 -0.05 0.05 -0.04 3.23 3.22 1x58A5 TRP 35 HD1 0.07 0.14 -0.45 -0.04 7.22 6.94 1x58A5 TRP 35 HE1 0.04 -0.07 -0.06 -0.04 10.20 10.06 1x58A5 TRP 35 HE3 0.02 0.04 -0.08 -0.04 7.59 7.53 1x58A5 TRP 35 HZ2 0.03 -0.05 -0.02 -0.04 7.44 7.36 1x58A5 TRP 35 HZ3 0.02 -0.01 -0.09 -0.04 7.13 7.01 1x58A5 TRP 35 HH2 0.03 -0.02 -0.05 -0.04 7.19 7.11 1x58A5 SER 36 H 0.23 0.53 0.17 -0.55 8.46 8.84 1x58A5 SER 36 HA -0.01 -0.04 0.34 -0.75 4.49 4.02 1x58A5 SER 36 HB2 0.10 0.04 0.06 -0.04 3.95 4.11 1x58A5 SER 36 HB3 0.39 0.02 0.13 -0.04 3.93 4.44 1x58A5 PHE 37 H 0.39 0.33 -0.49 -0.55 8.34 8.01 1x58A5 PHE 37 HA -0.22 0.13 0.70 -0.75 4.62 4.48 1x58A5 PHE 37 HB2 -0.06 0.01 -0.14 -0.04 3.15 2.91 1x58A5 PHE 37 HB3 -0.89 -0.03 -0.04 -0.04 3.06 2.05 1x58A5 PHE 37 HD2 -0.18 0.04 -0.05 -0.04 7.28 7.05 1x58A5 PHE 37 HE2 0.11 -0.04 -0.05 -0.04 7.38 7.36 1x58A5 PHE 37 HZ 0.13 -0.01 -0.20 -0.04 7.32 7.20 1x58A5 PRO 38 HA 0.09 0.16 0.59 -0.51 4.44 4.76 1x58A5 PRO 38 HB2 0.03 -0.01 0.03 -0.04 2.28 2.28 1x58A5 PRO 38 HB3 -0.01 0.05 0.06 -0.04 2.02 2.08 1x58A5 PRO 38 HG2 -0.03 -0.05 0.13 -0.04 2.03 2.04 1x58A5 PRO 38 HG3 -0.08 0.03 0.08 -0.04 2.03 2.01 1x58A5 PRO 38 HD2 -0.81 0.04 0.14 -0.04 3.68 3.01 1x58A5 PRO 38 HD3 -0.25 0.17 0.16 -0.04 3.65 3.70 1x58A5 PHE 39 H 0.28 0.32 0.20 -0.55 8.34 8.60 1x58A5 PHE 39 HA 0.06 0.03 0.74 -0.75 4.62 4.69 1x58A5 PHE 39 HB2 0.06 0.18 0.09 -0.04 3.15 3.44 1x58A5 PHE 39 HB3 -0.07 -0.05 0.05 -0.04 3.06 2.95 1x58A5 PHE 39 HD2 -0.16 0.10 -0.07 -0.04 7.28 7.11 1x58A5 PHE 39 HE2 -0.03 0.10 -0.18 -0.04 7.38 7.23 1x58A5 PHE 39 HZ 0.00 0.01 -0.35 -0.04 7.32 6.94 1x58A5 GLN 40 H 0.09 0.02 0.13 -0.55 8.47 8.17 1x58A5 GLN 40 HA 0.05 0.04 0.48 -0.75 4.36 4.18 1x58A5 GLN 40 HB2 0.00 -0.03 0.10 -0.04 2.15 2.18 1x58A5 GLN 40 HB3 0.03 0.11 0.06 -0.04 2.02 2.18 1x58A5 GLN 40 HG2 0.02 0.05 0.08 -0.04 2.40 2.51 1x58A5 GLN 40 HG3 -0.03 -0.07 0.12 -0.04 2.39 2.37 1x58A5 GLN 40 HE21 -0.01 -0.10 0.09 -0.04 6.97 6.91 1x58A5 GLN 40 HE22 0.06 -0.06 0.03 -0.04 7.69 7.68 1x58A5 LYS 41 H 0.05 0.06 0.19 -0.55 8.42 8.17 1x58A5 LYS 41 HA 0.07 0.15 0.52 -0.75 4.32 4.31 1x58A5 LYS 41 HB2 0.04 -0.02 0.14 -0.04 1.87 1.98 1x58A5 LYS 41 HB3 0.04 0.01 0.08 -0.04 1.79 1.88 1x58A5 LYS 41 HG2 0.05 0.04 0.08 -0.04 1.46 1.59 1x58A5 LYS 41 HG3 0.04 0.01 0.06 -0.04 1.46 1.52 1x58A5 LYS 41 HD2 0.05 -0.07 0.09 -0.04 1.69 1.72 1x58A5 LYS 41 HD3 0.08 0.09 0.03 -0.04 1.68 1.84 1x58A5 LYS 41 HE2 0.04 0.03 0.02 -0.04 2.99 3.05 1x58A5 LYS 41 HE3 0.03 -0.02 0.03 -0.04 2.99 2.99 1x58A5 GLY 42 H 0.05 0.17 0.15 -0.55 8.43 8.26 1x58A5 GLY 42 HA2 0.04 0.02 0.32 -0.51 4.01 3.88 1x58A5 GLY 42 HA3 0.03 0.07 0.47 -0.51 4.01 4.08 1x58A5 ARG 43 H 0.05 0.21 -0.52 -0.55 8.46 7.65 1x58A5 ARG 43 HA 0.02 -0.01 0.53 -0.75 4.34 4.13 1x58A5 ARG 43 HB2 0.01 0.10 0.02 -0.04 1.90 1.99 1x58A5 ARG 43 HB3 -0.05 0.02 -0.03 -0.04 1.80 1.71 1x58A5 ARG 43 HG2 0.02 0.13 -0.11 -0.04 1.67 1.67 1x58A5 ARG 43 HG3 -0.08 -0.08 -0.01 -0.04 1.67 1.45 1x58A5 ARG 43 HD2 0.06 -0.08 -0.04 -0.04 3.22 3.12 1x58A5 ARG 43 HD3 0.13 -0.02 -0.03 -0.04 3.22 3.26 1x58A5 ARG 44 H -0.00 0.08 0.19 -0.55 8.46 8.17 1x58A5 ARG 44 HA 0.02 0.20 0.70 -0.75 4.34 4.51 1x58A5 ARG 44 HB2 -0.05 -0.10 0.08 -0.04 1.90 1.79 1x58A5 ARG 44 HB3 -0.03 -0.11 0.10 -0.04 1.80 1.71 1x58A5 ARG 44 HG2 -0.00 0.06 0.04 -0.04 1.67 1.73 1x58A5 ARG 44 HG3 -0.01 0.12 0.05 -0.04 1.67 1.79 1x58A5 ARG 44 HD2 -0.06 0.01 0.01 -0.04 3.22 3.14 1x58A5 ARG 44 HD3 -0.05 -0.05 0.02 -0.04 3.22 3.10 1x58A5 ALA 45 H 0.01 0.22 0.13 -0.55 8.40 8.20 1x58A5 ALA 45 HA -0.09 0.21 0.45 -0.75 4.34 4.15 1x58A5 ALA 45 HB3 -0.01 0.01 0.03 -0.04 1.41 1.39 1x58A5 VAL 46 H -0.08 0.14 -0.13 -0.55 8.24 7.62 1x58A5 VAL 46 HA -0.32 0.08 0.29 -0.75 4.13 3.42 1x58A5 VAL 46 HB -0.18 0.07 0.06 -0.04 2.12 2.03 1x58A5 VAL 46 HG13 -0.07 0.01 0.05 -0.04 0.97 0.91 1x58A5 VAL 46 HG23 -0.13 0.00 -0.15 -0.04 0.95 0.64 1x58A5 ASP 47 H -0.11 0.19 -0.62 -0.55 8.40 7.32 1x58A5 ASP 47 HA -0.06 0.09 0.40 -0.75 4.63 4.31 1x58A5 ASP 47 HB2 0.01 0.25 0.09 -0.04 2.71 3.02 1x58A5 ASP 47 HB3 0.20 0.04 -0.01 -0.04 2.70 2.89 1x58A5 LEU 48 H -0.17 0.36 -0.33 -0.55 8.37 7.68 1x58A5 LEU 48 HA 0.05 0.08 0.46 -0.75 4.35 4.19 1x58A5 LEU 48 HB2 -0.09 0.07 0.15 -0.04 1.64 1.72 1x58A5 LEU 48 HB3 0.16 0.02 0.01 -0.04 1.64 1.79 1x58A5 LEU 48 HG -0.22 0.03 0.07 -0.04 1.64 1.48 1x58A5 LEU 48 HD13 -0.20 -0.00 0.02 -0.04 0.93 0.71 1x58A5 LEU 48 HD23 -0.70 0.00 -0.09 -0.04 0.89 0.06 1x58A5 ALA 49 H -0.89 0.19 -0.11 -0.55 8.40 7.04 1x58A5 ALA 49 HA -2.16 0.08 0.33 -0.75 4.34 1.83 1x58A5 ALA 49 HB3 -1.33 0.02 0.10 -0.04 1.41 0.15 1x58A5 HIS 50 H -0.38 0.62 -0.17 -0.55 8.41 7.94 1x58A5 HIS 50 HA -0.35 0.04 0.43 -0.75 4.63 3.99 1x58A5 HIS 50 HB2 -0.24 0.00 0.07 -0.04 3.26 3.05 1x58A5 HIS 50 HB3 -0.22 0.05 0.12 -0.04 3.20 3.10 1x58A5 HIS 50 HD2 -0.11 -0.02 0.01 -0.04 6.97 6.81 1x58A5 HIS 50 HE1 -0.07 0.00 -0.04 -0.04 7.75 7.60 1x58A5 LYS 51 H -0.26 0.52 -0.17 -0.55 8.42 7.95 1x58A5 LYS 51 HA -0.39 0.08 0.48 -0.75 4.32 3.73 1x58A5 LYS 51 HB2 -0.91 0.03 0.14 -0.04 1.87 1.09 1x58A5 LYS 51 HB3 -0.42 0.02 0.17 -0.04 1.79 1.52 1x58A5 LYS 51 HG2 -1.26 -0.09 -0.06 -0.04 1.46 0.01 1x58A5 LYS 51 HG3 -0.45 -0.03 -0.18 -0.04 1.46 0.76 1x58A5 LYS 51 HD2 -0.45 -0.06 0.10 -0.04 1.69 1.24 1x58A5 LYS 51 HD3 -0.92 0.02 0.06 -0.04 1.68 0.79 1x58A5 LYS 51 HE2 -0.36 -0.12 0.01 -0.04 2.99 2.47 1x58A5 LYS 51 HE3 -0.27 -0.10 -0.05 -0.04 2.99 2.53 1x58A5 TYR 52 H -0.21 0.66 -0.14 -0.55 8.29 8.05 1x58A5 TYR 52 HA -0.12 0.02 0.31 -0.75 4.56 4.01 1x58A5 TYR 52 HB2 -0.10 0.05 0.05 -0.04 3.06 3.03 1x58A5 TYR 52 HB3 -0.20 0.06 0.10 -0.04 2.98 2.90 1x58A5 TYR 52 HD2 0.15 -0.01 -0.13 -0.04 7.15 7.12 1x58A5 TYR 52 HE2 0.25 0.01 -0.09 -0.04 6.85 6.98 1x58A5 HIS 53 H -0.07 0.57 -0.17 -0.55 8.41 8.20 1x58A5 HIS 53 HA -0.11 -0.01 0.44 -0.75 4.63 4.20 1x58A5 HIS 53 HB2 -0.22 0.16 0.20 -0.04 3.26 3.36 1x58A5 HIS 53 HB3 -0.15 -0.03 0.05 -0.04 3.20 3.03 1x58A5 HIS 53 HD2 0.12 -0.03 -0.02 -0.04 6.97 6.99 1x58A5 HIS 53 HE1 0.00 -0.04 -0.01 -0.04 7.75 7.65 1x58A5 ARG 54 H -0.21 0.42 -0.33 -0.55 8.46 7.78 1x58A5 ARG 54 HA -0.14 0.15 0.60 -0.75 4.34 4.20 1x58A5 ARG 54 HB2 -0.24 0.11 0.16 -0.04 1.90 1.88 1x58A5 ARG 54 HB3 -0.16 -0.01 0.11 -0.04 1.80 1.70 1x58A5 ARG 54 HG2 -0.22 -0.09 -0.04 -0.04 1.67 1.27 1x58A5 ARG 54 HG3 -0.38 0.01 0.05 -0.04 1.67 1.32 1x58A5 ARG 54 HD2 -0.12 0.10 0.10 -0.04 3.22 3.25 1x58A5 ARG 54 HD3 -0.15 -0.08 0.02 -0.04 3.22 2.97 1x58A5 LEU 55 H -0.24 0.37 -0.13 -0.55 8.37 7.81 1x58A5 LEU 55 HA -0.09 0.06 0.59 -0.75 4.35 4.16 1x58A5 LEU 55 HB2 -0.40 0.04 0.09 -0.04 1.64 1.32 1x58A5 LEU 55 HB3 0.01 -0.05 0.08 -0.04 1.64 1.64 1x58A5 LEU 55 HG -0.24 0.17 -0.13 -0.04 1.64 1.39 1x58A5 LEU 55 HD13 -0.51 -0.04 -0.11 -0.04 0.93 0.22 1x58A5 LEU 55 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.74 1x58A5 ILE 56 H -0.25 0.27 -0.38 -0.55 8.25 7.33 1x58A5 ILE 56 HA -0.11 0.14 0.78 -0.75 4.18 4.23 1x58A5 ILE 56 HB -0.08 -0.06 0.10 -0.04 1.89 1.80 1x58A5 ILE 56 HG12 -0.21 0.13 0.10 -0.04 1.49 1.47 1x58A5 ILE 56 HG13 -0.13 0.07 0.02 -0.04 1.21 1.13 1x58A5 ILE 56 HG23 -0.35 0.01 -0.12 -0.04 0.93 0.43 1x58A5 ILE 56 HD13 0.01 -0.05 -0.03 -0.04 0.88 0.77 1x58A5 SER 57 H -0.13 0.53 0.11 -0.55 8.46 8.43 1x58A5 SER 57 HA -0.07 0.09 0.75 -0.75 4.49 4.50 1x58A5 SER 57 HB2 -0.11 0.02 0.21 -0.04 3.95 4.03 1x58A5 SER 57 HB3 -0.08 -0.08 0.12 -0.04 3.93 3.84 1x58A5 GLY 58 H -0.06 0.30 -0.16 -0.55 8.43 7.97 1x58A5 GLY 58 HA2 -0.06 0.16 0.80 -0.51 4.01 4.41 1x58A5 GLY 58 HA3 -0.05 0.06 0.30 -0.51 4.01 3.82 1x58A5 PRO 59 HA -0.03 0.11 0.34 -0.51 4.44 4.35 1x58A5 PRO 59 HB2 -0.02 -0.01 0.10 -0.04 2.28 2.30 1x58A5 PRO 59 HB3 -0.03 0.01 0.06 -0.04 2.02 2.03 1x58A5 PRO 59 HG2 -0.02 0.02 -0.02 -0.04 2.03 1.96 1x58A5 PRO 59 HG3 -0.03 0.01 0.05 -0.04 2.03 2.02 1x58A5 PRO 59 HD2 -0.04 0.13 0.20 -0.04 3.68 3.93 1x58A5 PRO 59 HD3 -0.04 0.16 0.15 -0.04 3.65 3.88 1x58A5 SER 60 H -0.03 0.27 -0.48 -0.55 8.46 7.68 1x58A5 SER 60 HA -0.02 0.08 0.56 -0.75 4.49 4.36 1x58A5 SER 60 HB2 -0.02 0.10 -0.10 -0.04 3.95 3.90 1x58A5 SER 60 HB3 -0.02 0.00 -0.07 -0.04 3.93 3.80 1x58A5 SER 61 H -0.02 0.12 -0.12 -0.55 8.46 7.90 1x58A5 SER 61 HA -0.02 0.10 0.39 -0.75 4.49 4.21 1x58A5 SER 61 HB2 -0.02 -0.02 0.08 -0.04 3.95 3.95 1x58A5 SER 61 HB3 -0.02 0.02 0.12 -0.04 3.93 4.01 1x58A5 GLY 62 H -0.01 0.16 -0.06 -0.55 8.43 7.97 1x58A5 GLY 62 HA2 -0.01 0.05 0.17 -0.51 4.01 3.71 1x58A5 GLY 62 HA3 -0.01 0.12 0.21 -0.51 4.01 3.82