============================================================================= 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 1.012 3.171 -0.635 -99.200 -91.000 TYR 18 0.840 1.307 -3.428 -8.590 -99.200 -91.000 PHE 20 1.000 -8.439 1.264 -4.294 -99.200 -91.000 HIS 21 0.900 -4.448 -7.515 -8.628 -99.200 -91.000 HIS 29 0.900 -5.587 -11.965 6.282 -99.200 -91.000 TRP 30 1.040 -3.697 -4.425 6.131 -99.200 -91.000 TRP6 30 1.020 -4.651 -3.305 4.238 -99.200 -91.000 TRP 35 1.040 5.842 -10.324 2.698 -99.200 -91.000 TRP6 35 1.020 5.438 -12.349 3.911 -99.200 -91.000 PHE 37 1.000 -0.760 -7.863 -5.796 -99.200 -91.000 PHE 39 1.000 2.146 -2.750 -2.580 -99.200 -91.000 HIS 50 0.900 -1.897 6.591 7.373 -99.200 -91.000 TYR 52 0.840 -8.988 -0.355 2.125 -99.200 -91.000 HIS 53 0.900 -8.189 2.225 8.287 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x58A12 GLY 1 HA2 -0.02 -0.01 0.19 -0.51 4.01 3.66 1x58A12 GLY 1 HA3 -0.02 -0.10 0.26 -0.51 4.01 3.64 1x58A12 SER 2 H -0.02 0.05 0.11 -0.55 8.46 8.05 1x58A12 SER 2 HA -0.02 -0.13 0.41 -0.75 4.49 4.01 1x58A12 SER 2 HB2 -0.01 0.19 -0.02 -0.04 3.95 4.07 1x58A12 SER 2 HB3 -0.01 -0.08 0.03 -0.04 3.93 3.83 1x58A12 SER 3 H -0.02 -0.01 0.12 -0.55 8.46 8.01 1x58A12 SER 3 HA -0.03 0.00 0.30 -0.75 4.49 4.00 1x58A12 SER 3 HB2 -0.03 0.19 0.09 -0.04 3.95 4.17 1x58A12 SER 3 HB3 -0.04 -0.13 0.19 -0.04 3.93 3.91 1x58A12 GLY 4 H -0.05 -0.03 0.12 -0.55 8.43 7.92 1x58A12 GLY 4 HA2 -0.04 -0.06 0.35 -0.51 4.01 3.76 1x58A12 GLY 4 HA3 -0.02 0.19 0.36 -0.51 4.01 4.02 1x58A12 SER 5 H -0.02 0.22 0.10 -0.55 8.46 8.21 1x58A12 SER 5 HA 0.06 0.17 0.60 -0.75 4.49 4.56 1x58A12 SER 5 HB2 -0.01 -0.06 0.02 -0.04 3.95 3.86 1x58A12 SER 5 HB3 0.10 0.01 0.00 -0.04 3.93 4.01 1x58A12 SER 6 H 0.03 0.36 0.16 -0.55 8.46 8.47 1x58A12 SER 6 HA 0.02 0.05 0.48 -0.75 4.49 4.29 1x58A12 SER 6 HB2 0.00 0.06 -0.02 -0.04 3.95 3.94 1x58A12 SER 6 HB3 0.00 0.03 0.16 -0.04 3.93 4.08 1x58A12 GLY 7 H 0.02 0.15 0.14 -0.55 8.43 8.19 1x58A12 GLY 7 HA2 0.01 0.22 0.67 -0.51 4.01 4.40 1x58A12 GLY 7 HA3 0.03 0.03 0.25 -0.51 4.01 3.81 1x58A12 ARG 8 H 0.01 0.11 0.02 -0.55 8.46 8.06 1x58A12 ARG 8 HA 0.01 0.15 0.46 -0.75 4.34 4.20 1x58A12 ARG 8 HB2 -0.01 -0.01 0.07 -0.04 1.90 1.91 1x58A12 ARG 8 HB3 0.00 -0.03 0.01 -0.04 1.80 1.75 1x58A12 ARG 8 HG2 -0.01 0.01 0.01 -0.04 1.67 1.63 1x58A12 ARG 8 HG3 0.00 -0.02 0.06 -0.04 1.67 1.67 1x58A12 ARG 8 HD2 -0.00 0.07 0.25 -0.04 3.22 3.50 1x58A12 ARG 8 HD3 -0.01 -0.04 -0.32 -0.04 3.22 2.80 1x58A12 LYS 9 H 0.02 0.04 0.13 -0.55 8.42 8.06 1x58A12 LYS 9 HA 0.04 0.16 0.62 -0.75 4.32 4.39 1x58A12 LYS 9 HB2 0.03 -0.04 0.04 -0.04 1.87 1.85 1x58A12 LYS 9 HB3 0.04 0.00 -0.00 -0.04 1.79 1.78 1x58A12 LYS 9 HG2 0.02 0.12 0.03 -0.04 1.46 1.60 1x58A12 LYS 9 HG3 0.02 -0.04 -0.47 -0.04 1.46 0.93 1x58A12 LYS 9 HD2 0.02 -0.01 -0.05 -0.04 1.69 1.61 1x58A12 LYS 9 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 1x58A12 LYS 9 HE2 0.02 0.03 -0.01 -0.04 2.99 2.99 1x58A12 LYS 9 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 1x58A12 ASP 10 H 0.03 0.07 0.16 -0.55 8.40 8.11 1x58A12 ASP 10 HA 0.15 0.00 0.49 -0.75 4.63 4.52 1x58A12 ASP 10 HB2 -0.06 0.04 0.16 -0.04 2.71 2.80 1x58A12 ASP 10 HB3 -0.03 0.03 0.02 -0.04 2.70 2.69 1x58A12 PHE 11 H 0.33 0.09 0.21 -0.55 8.34 8.42 1x58A12 PHE 11 HA 0.08 -0.11 0.42 -0.75 4.62 4.25 1x58A12 PHE 11 HB2 0.03 0.20 0.04 -0.04 3.15 3.38 1x58A12 PHE 11 HB3 0.08 0.02 -0.08 -0.04 3.06 3.03 1x58A12 PHE 11 HD2 0.08 -0.04 -0.14 -0.04 7.28 7.14 1x58A12 PHE 11 HE2 0.02 -0.00 -0.07 -0.04 7.38 7.28 1x58A12 PHE 11 HZ -0.11 -0.11 -0.38 -0.04 7.32 6.68 1x58A12 THR 12 H 0.11 0.04 0.16 -0.55 8.28 8.04 1x58A12 THR 12 HA 0.08 0.20 0.58 -0.75 4.39 4.49 1x58A12 THR 12 HB 0.05 0.14 0.15 -0.04 4.32 4.61 1x58A12 THR 12 HG23 0.03 -0.07 0.10 -0.04 1.22 1.24 1x58A12 LYS 13 H 0.05 0.22 0.11 -0.55 8.42 8.24 1x58A12 LYS 13 HA 0.07 0.13 0.29 -0.75 4.32 4.06 1x58A12 LYS 13 HB2 0.02 -0.01 0.09 -0.04 1.87 1.92 1x58A12 LYS 13 HB3 0.02 0.06 0.01 -0.04 1.79 1.84 1x58A12 LYS 13 HG2 0.05 0.06 -0.05 -0.04 1.46 1.48 1x58A12 LYS 13 HG3 0.05 -0.01 -0.02 -0.04 1.46 1.44 1x58A12 LYS 13 HD2 0.02 -0.01 0.00 -0.04 1.69 1.66 1x58A12 LYS 13 HD3 0.01 0.02 -0.02 -0.04 1.68 1.66 1x58A12 LYS 13 HE2 0.02 0.07 -0.07 -0.04 2.99 2.97 1x58A12 LYS 13 HE3 0.03 -0.05 -0.05 -0.04 2.99 2.88 1x58A12 GLU 14 H -0.01 0.00 -0.42 -0.55 8.60 7.63 1x58A12 GLU 14 HA -0.19 0.16 0.52 -0.75 4.29 4.02 1x58A12 GLU 14 HB2 -0.02 -0.11 0.09 -0.04 2.09 2.00 1x58A12 GLU 14 HB3 -0.10 0.12 0.03 -0.04 1.99 2.00 1x58A12 GLU 14 HG2 -0.03 0.09 0.02 -0.04 2.34 2.37 1x58A12 GLU 14 HG3 -0.04 -0.03 -0.02 -0.04 2.34 2.22 1x58A12 GLU 15 H -0.01 0.04 -0.07 -0.55 8.60 8.01 1x58A12 GLU 15 HA 0.00 0.14 0.31 -0.75 4.29 4.00 1x58A12 GLU 15 HB2 0.00 0.02 0.11 -0.04 2.09 2.19 1x58A12 GLU 15 HB3 -0.10 0.03 0.01 -0.04 1.99 1.89 1x58A12 GLU 15 HG2 -0.05 -0.09 0.11 -0.04 2.34 2.27 1x58A12 GLU 15 HG3 0.02 -0.02 0.10 -0.04 2.34 2.40 1x58A12 VAL 16 H 0.14 0.48 -0.31 -0.55 8.24 7.99 1x58A12 VAL 16 HA 0.29 0.03 0.47 -0.75 4.13 4.17 1x58A12 VAL 16 HB 0.15 0.01 -0.01 -0.04 2.12 2.23 1x58A12 VAL 16 HG13 0.25 0.01 -0.12 -0.04 0.97 1.07 1x58A12 VAL 16 HG23 0.22 0.05 -0.18 -0.04 0.95 1.00 1x58A12 ASN 17 H -0.01 0.39 -0.36 -0.55 8.53 8.00 1x58A12 ASN 17 HA 0.16 0.02 0.51 -0.75 4.76 4.70 1x58A12 ASN 17 HB2 -0.23 0.16 0.26 -0.04 2.88 3.03 1x58A12 ASN 17 HB3 -0.15 -0.04 0.02 -0.04 2.79 2.58 1x58A12 ASN 17 HD21 -0.03 0.40 0.11 -0.04 7.03 7.46 1x58A12 ASN 17 HD22 -0.02 -0.06 -0.00 -0.04 7.74 7.61 1x58A12 TYR 18 H -0.31 0.44 -0.14 -0.55 8.29 7.73 1x58A12 TYR 18 HA -0.37 0.02 0.36 -0.75 4.56 3.81 1x58A12 TYR 18 HB2 -0.62 0.07 0.05 -0.04 3.06 2.52 1x58A12 TYR 18 HB3 -0.76 -0.00 -0.04 -0.04 2.98 2.14 1x58A12 TYR 18 HD2 -0.32 -0.03 -0.05 -0.04 7.15 6.71 1x58A12 TYR 18 HE2 0.02 -0.03 -0.03 -0.04 6.85 6.76 1x58A12 LEU 19 H 0.25 0.45 -0.38 -0.55 8.37 8.14 1x58A12 LEU 19 HA 0.37 -0.01 0.48 -0.75 4.35 4.43 1x58A12 LEU 19 HB2 0.39 0.07 0.14 -0.04 1.64 2.19 1x58A12 LEU 19 HB3 -0.03 0.12 0.14 -0.04 1.64 1.83 1x58A12 LEU 19 HG 0.13 0.00 -0.02 -0.04 1.64 1.71 1x58A12 LEU 19 HD13 0.33 -0.01 -0.10 -0.04 0.93 1.11 1x58A12 LEU 19 HD23 0.37 -0.02 0.01 -0.04 0.89 1.21 1x58A12 PHE 20 H 0.22 0.61 0.01 -0.55 8.34 8.63 1x58A12 PHE 20 HA 0.19 0.00 0.39 -0.75 4.62 4.45 1x58A12 PHE 20 HB2 0.06 0.09 0.13 -0.04 3.15 3.39 1x58A12 PHE 20 HB3 0.07 -0.02 0.01 -0.04 3.06 3.08 1x58A12 PHE 20 HD2 0.10 0.02 -0.04 -0.04 7.28 7.31 1x58A12 PHE 20 HE2 -0.02 -0.01 -0.04 -0.04 7.38 7.27 1x58A12 PHE 20 HZ -0.06 0.09 -0.02 -0.04 7.32 7.29 1x58A12 HIS 21 H 0.22 0.63 -0.20 -0.55 8.41 8.51 1x58A12 HIS 21 HA 0.08 0.03 0.48 -0.75 4.63 4.47 1x58A12 HIS 21 HB2 -0.00 0.08 0.03 -0.04 3.26 3.33 1x58A12 HIS 21 HB3 -0.36 0.04 0.08 -0.04 3.20 2.91 1x58A12 HIS 21 HD2 0.26 -0.03 -0.07 -0.04 6.97 7.09 1x58A12 HIS 21 HE1 0.21 -0.01 -0.02 -0.04 7.75 7.89 1x58A12 GLY 22 H -0.08 0.60 -0.20 -0.55 8.43 8.19 1x58A12 GLY 22 HA2 0.18 0.00 0.39 -0.51 4.01 4.07 1x58A12 GLY 22 HA3 0.04 0.10 0.37 -0.51 4.01 4.01 1x58A12 VAL 23 H 0.07 0.71 0.05 -0.55 8.24 8.52 1x58A12 VAL 23 HA -0.20 0.12 0.38 -0.75 4.13 3.67 1x58A12 VAL 23 HB 0.11 0.10 0.07 -0.04 2.12 2.36 1x58A12 VAL 23 HG13 -0.21 -0.02 -0.10 -0.04 0.97 0.59 1x58A12 VAL 23 HG23 -0.33 0.01 -0.03 -0.04 0.95 0.56 1x58A12 LYS 24 H 0.13 0.25 -0.74 -0.55 8.42 7.50 1x58A12 LYS 24 HA 0.08 -0.00 0.41 -0.75 4.32 4.06 1x58A12 LYS 24 HB2 0.13 0.02 0.13 -0.04 1.87 2.11 1x58A12 LYS 24 HB3 0.18 0.17 0.19 -0.04 1.79 2.29 1x58A12 LYS 24 HG2 0.07 -0.05 0.04 -0.04 1.46 1.49 1x58A12 LYS 24 HG3 0.06 -0.06 0.01 -0.04 1.46 1.44 1x58A12 LYS 24 HD2 0.15 -0.00 -0.03 -0.04 1.69 1.77 1x58A12 LYS 24 HD3 0.14 0.06 -0.45 -0.04 1.68 1.38 1x58A12 LYS 24 HE2 0.06 -0.02 -0.04 -0.04 2.99 2.95 1x58A12 LYS 24 HE3 0.04 -0.04 -0.03 -0.04 2.99 2.93 1x58A12 THR 25 H 0.14 0.36 -0.12 -0.55 8.28 8.12 1x58A12 THR 25 HA 0.09 0.10 0.58 -0.75 4.39 4.40 1x58A12 THR 25 HB 0.24 0.01 0.06 -0.04 4.32 4.59 1x58A12 THR 25 HG23 0.23 0.02 0.07 -0.04 1.22 1.51 1x58A12 MET 26 H 0.03 0.61 0.12 -0.55 8.47 8.68 1x58A12 MET 26 HA -0.03 0.11 0.74 -0.75 4.52 4.59 1x58A12 MET 26 HB2 -0.01 0.14 0.09 -0.04 2.15 2.33 1x58A12 MET 26 HB3 -0.08 -0.08 -0.03 -0.04 2.03 1.80 1x58A12 MET 26 HG2 -0.04 -0.14 -0.00 -0.04 2.63 2.41 1x58A12 MET 26 HG3 -0.07 0.00 0.05 -0.04 2.56 2.50 1x58A12 MET 26 HE3 0.12 -0.02 -0.18 -0.04 2.10 1.98 1x58A12 GLY 27 H -0.07 0.33 0.02 -0.55 8.43 8.17 1x58A12 GLY 27 HA2 -0.13 0.17 0.36 -0.51 4.01 3.91 1x58A12 GLY 27 HA3 -0.06 0.06 0.72 -0.51 4.01 4.22 1x58A12 ASN 28 H -0.25 0.18 0.07 -0.55 8.53 7.98 1x58A12 ASN 28 HA -1.06 0.08 0.26 -0.75 4.76 3.28 1x58A12 ASN 28 HB2 -0.33 0.01 0.17 -0.04 2.88 2.68 1x58A12 ASN 28 HB3 -0.19 -0.01 0.14 -0.04 2.79 2.69 1x58A12 ASN 28 HD21 -0.14 0.01 0.06 -0.04 7.03 6.92 1x58A12 ASN 28 HD22 -0.07 0.04 0.05 -0.04 7.74 7.72 1x58A12 HIS 29 H -0.54 0.67 -0.58 -0.55 8.41 7.42 1x58A12 HIS 29 HA -0.33 0.08 0.84 -0.75 4.63 4.47 1x58A12 HIS 29 HB2 -0.24 0.13 0.04 -0.04 3.26 3.15 1x58A12 HIS 29 HB3 -0.21 -0.14 0.03 -0.04 3.20 2.83 1x58A12 HIS 29 HD2 -0.19 0.24 -0.17 -0.04 6.97 6.80 1x58A12 HIS 29 HE1 -0.07 -0.01 -0.02 -0.04 7.75 7.60 1x58A12 TRP 30 H -0.29 0.28 0.01 -0.55 7.97 7.42 1x58A12 TRP 30 HA -0.10 0.16 0.19 -0.75 4.62 4.12 1x58A12 TRP 30 HB2 -0.12 -0.05 0.06 -0.04 3.23 3.07 1x58A12 TRP 30 HB3 -0.11 0.10 0.04 -0.04 3.23 3.21 1x58A12 TRP 30 HD1 -0.13 0.01 0.01 -0.04 7.22 7.07 1x58A12 TRP 30 HE1 -0.12 0.07 -0.01 -0.04 10.20 10.10 1x58A12 TRP 30 HE3 -0.09 -0.03 -0.10 -0.04 7.59 7.33 1x58A12 TRP 30 HZ2 -0.26 0.05 -0.04 -0.04 7.44 7.14 1x58A12 TRP 30 HZ3 -0.08 0.04 -0.13 -0.04 7.13 6.91 1x58A12 TRP 30 HH2 -0.81 0.05 -0.09 -0.04 7.19 6.30 1x58A12 ASN 31 H -0.06 0.11 -0.00 -0.55 8.53 8.03 1x58A12 ASN 31 HA -0.28 0.06 0.36 -0.75 4.76 4.14 1x58A12 ASN 31 HB2 -0.16 -0.02 0.12 -0.04 2.88 2.77 1x58A12 ASN 31 HB3 -0.45 0.04 0.05 -0.04 2.79 2.39 1x58A12 ASN 31 HD21 -0.27 0.02 -0.02 -0.04 7.03 6.72 1x58A12 ASN 31 HD22 0.14 0.03 -0.01 -0.04 7.74 7.86 1x58A12 SER 32 H -0.33 0.04 -0.29 -0.55 8.46 7.33 1x58A12 SER 32 HA -0.40 0.07 0.40 -0.75 4.49 3.81 1x58A12 SER 32 HB2 -0.19 -0.04 0.04 -0.04 3.95 3.72 1x58A12 SER 32 HB3 -0.11 0.13 0.05 -0.04 3.93 3.96 1x58A12 ILE 33 H -0.05 0.33 -0.13 -0.55 8.25 7.85 1x58A12 ILE 33 HA 0.33 0.04 0.34 -0.75 4.18 4.14 1x58A12 ILE 33 HB 0.12 0.04 0.16 -0.04 1.89 2.17 1x58A12 ILE 33 HG12 0.13 -0.05 0.02 -0.04 1.49 1.55 1x58A12 ILE 33 HG13 -0.04 0.13 0.08 -0.04 1.21 1.35 1x58A12 ILE 33 HG23 0.31 0.00 -0.12 -0.04 0.93 1.08 1x58A12 ILE 33 HD13 -0.26 0.00 -0.20 -0.04 0.88 0.38 1x58A12 LEU 34 H 0.00 0.54 -0.14 -0.55 8.37 8.23 1x58A12 LEU 34 HA -0.00 -0.02 0.27 -0.75 4.35 3.84 1x58A12 LEU 34 HB2 -0.06 0.07 0.11 -0.04 1.64 1.71 1x58A12 LEU 34 HB3 0.03 0.08 -0.02 -0.04 1.64 1.69 1x58A12 LEU 34 HG -0.09 -0.07 -0.14 -0.04 1.64 1.29 1x58A12 LEU 34 HD13 0.10 -0.03 -0.32 -0.04 0.93 0.65 1x58A12 LEU 34 HD23 0.01 0.00 -0.04 -0.04 0.89 0.83 1x58A12 TRP 35 H 0.10 0.34 -0.31 -0.55 7.97 7.56 1x58A12 TRP 35 HA 0.06 0.06 0.70 -0.75 4.62 4.69 1x58A12 TRP 35 HB2 0.03 0.07 0.11 -0.04 3.23 3.40 1x58A12 TRP 35 HB3 0.01 -0.06 0.03 -0.04 3.23 3.17 1x58A12 TRP 35 HD1 0.05 -0.01 -0.23 -0.04 7.22 6.99 1x58A12 TRP 35 HE1 0.03 -0.09 -0.03 -0.04 10.20 10.07 1x58A12 TRP 35 HE3 0.01 0.04 -0.03 -0.04 7.59 7.57 1x58A12 TRP 35 HZ2 0.02 -0.04 -0.03 -0.04 7.44 7.35 1x58A12 TRP 35 HZ3 0.00 -0.00 -0.04 -0.04 7.13 7.05 1x58A12 TRP 35 HH2 0.01 -0.02 -0.04 -0.04 7.19 7.11 1x58A12 SER 36 H 0.24 0.63 0.10 -0.55 8.46 8.88 1x58A12 SER 36 HA -0.06 -0.05 0.22 -0.75 4.49 3.84 1x58A12 SER 36 HB2 0.05 0.04 -0.05 -0.04 3.95 3.96 1x58A12 SER 36 HB3 0.04 0.01 -0.02 -0.04 3.93 3.93 1x58A12 PHE 37 H 0.25 0.37 -0.48 -0.55 8.34 7.92 1x58A12 PHE 37 HA -0.31 0.12 0.75 -0.75 4.62 4.43 1x58A12 PHE 37 HB2 -0.34 0.01 -0.15 -0.04 3.15 2.63 1x58A12 PHE 37 HB3 -1.09 -0.01 -0.05 -0.04 3.06 1.87 1x58A12 PHE 37 HD2 -0.13 0.06 -0.05 -0.04 7.28 7.12 1x58A12 PHE 37 HE2 -0.47 -0.05 -0.06 -0.04 7.38 6.76 1x58A12 PHE 37 HZ -0.49 0.02 -0.18 -0.04 7.32 6.64 1x58A12 PRO 38 HA -0.05 0.12 0.60 -0.51 4.44 4.60 1x58A12 PRO 38 HB2 -0.07 -0.03 0.03 -0.04 2.28 2.16 1x58A12 PRO 38 HB3 -0.09 0.03 0.10 -0.04 2.02 2.03 1x58A12 PRO 38 HG2 -0.36 -0.04 0.12 -0.04 2.03 1.71 1x58A12 PRO 38 HG3 -0.14 0.03 0.08 -0.04 2.03 1.95 1x58A12 PRO 38 HD2 -0.94 0.06 0.17 -0.04 3.68 2.93 1x58A12 PRO 38 HD3 -0.28 0.16 0.16 -0.04 3.65 3.64 1x58A12 PHE 39 H 0.15 0.32 0.28 -0.55 8.34 8.53 1x58A12 PHE 39 HA 0.01 0.04 0.64 -0.75 4.62 4.56 1x58A12 PHE 39 HB2 0.04 0.19 0.10 -0.04 3.15 3.44 1x58A12 PHE 39 HB3 -0.06 -0.11 0.15 -0.04 3.06 3.00 1x58A12 PHE 39 HD2 -0.07 0.11 -0.02 -0.04 7.28 7.26 1x58A12 PHE 39 HE2 0.11 0.11 -0.18 -0.04 7.38 7.38 1x58A12 PHE 39 HZ 0.10 0.00 -0.42 -0.04 7.32 6.97 1x58A12 GLN 40 H 0.14 0.04 0.14 -0.55 8.47 8.24 1x58A12 GLN 40 HA 0.06 0.06 0.62 -0.75 4.36 4.33 1x58A12 GLN 40 HB2 0.03 -0.03 0.15 -0.04 2.15 2.26 1x58A12 GLN 40 HB3 0.04 0.06 0.14 -0.04 2.02 2.22 1x58A12 GLN 40 HG2 0.03 0.05 0.05 -0.04 2.40 2.49 1x58A12 GLN 40 HG3 0.03 -0.08 0.09 -0.04 2.39 2.40 1x58A12 GLN 40 HE21 0.03 0.00 0.04 -0.04 6.97 7.00 1x58A12 GLN 40 HE22 0.03 0.03 0.05 -0.04 7.69 7.76 1x58A12 LYS 41 H 0.05 0.07 0.19 -0.55 8.42 8.17 1x58A12 LYS 41 HA 0.06 0.18 0.61 -0.75 4.32 4.41 1x58A12 LYS 41 HB2 0.03 -0.04 0.18 -0.04 1.87 2.00 1x58A12 LYS 41 HB3 0.03 0.07 0.16 -0.04 1.79 2.02 1x58A12 LYS 41 HG2 0.03 -0.03 0.13 -0.04 1.46 1.55 1x58A12 LYS 41 HG3 0.03 0.00 -0.10 -0.04 1.46 1.35 1x58A12 LYS 41 HD2 0.02 0.00 0.02 -0.04 1.69 1.69 1x58A12 LYS 41 HD3 0.02 0.03 0.04 -0.04 1.68 1.73 1x58A12 LYS 41 HE2 0.02 -0.00 0.02 -0.04 2.99 2.99 1x58A12 LYS 41 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1x58A12 GLY 42 H 0.04 0.17 0.11 -0.55 8.43 8.20 1x58A12 GLY 42 HA2 0.03 0.02 0.32 -0.51 4.01 3.87 1x58A12 GLY 42 HA3 0.03 0.06 0.32 -0.51 4.01 3.91 1x58A12 ARG 43 H 0.05 0.27 -1.08 -0.55 8.46 7.14 1x58A12 ARG 43 HA 0.04 -0.06 0.50 -0.75 4.34 4.06 1x58A12 ARG 43 HB2 0.04 0.13 0.04 -0.04 1.90 2.07 1x58A12 ARG 43 HB3 -0.02 0.00 -0.02 -0.04 1.80 1.71 1x58A12 ARG 43 HG2 0.03 0.09 -0.04 -0.04 1.67 1.71 1x58A12 ARG 43 HG3 -0.00 -0.03 0.07 -0.04 1.67 1.67 1x58A12 ARG 43 HD2 -0.13 -0.03 0.02 -0.04 3.22 3.03 1x58A12 ARG 43 HD3 0.06 -0.06 0.07 -0.04 3.22 3.25 1x58A12 ARG 44 H 0.02 0.05 0.22 -0.55 8.46 8.20 1x58A12 ARG 44 HA 0.03 0.23 0.75 -0.75 4.34 4.61 1x58A12 ARG 44 HB2 -0.01 -0.07 0.13 -0.04 1.90 1.90 1x58A12 ARG 44 HB3 -0.01 -0.12 0.13 -0.04 1.80 1.76 1x58A12 ARG 44 HG2 0.01 0.05 0.06 -0.04 1.67 1.75 1x58A12 ARG 44 HG3 0.01 0.15 0.01 -0.04 1.67 1.80 1x58A12 ARG 44 HD2 -0.02 0.00 0.03 -0.04 3.22 3.20 1x58A12 ARG 44 HD3 -0.02 -0.05 0.04 -0.04 3.22 3.14 1x58A12 ALA 45 H 0.01 0.23 0.10 -0.55 8.40 8.20 1x58A12 ALA 45 HA -0.01 0.19 0.39 -0.75 4.34 4.15 1x58A12 ALA 45 HB3 0.03 0.01 -0.00 -0.04 1.41 1.40 1x58A12 VAL 46 H -0.06 0.11 -0.25 -0.55 8.24 7.49 1x58A12 VAL 46 HA -0.27 0.08 0.31 -0.75 4.13 3.49 1x58A12 VAL 46 HB -0.16 0.07 0.05 -0.04 2.12 2.03 1x58A12 VAL 46 HG13 -0.08 0.01 0.03 -0.04 0.97 0.89 1x58A12 VAL 46 HG23 -0.08 -0.00 -0.10 -0.04 0.95 0.73 1x58A12 ASP 47 H -0.06 0.20 -0.39 -0.55 8.40 7.61 1x58A12 ASP 47 HA 0.00 0.07 0.36 -0.75 4.63 4.31 1x58A12 ASP 47 HB2 0.05 0.22 0.11 -0.04 2.71 3.06 1x58A12 ASP 47 HB3 0.34 0.03 -0.02 -0.04 2.70 3.01 1x58A12 LEU 48 H -0.10 0.27 -0.33 -0.55 8.37 7.67 1x58A12 LEU 48 HA 0.04 0.07 0.36 -0.75 4.35 4.06 1x58A12 LEU 48 HB2 -0.05 0.10 0.12 -0.04 1.64 1.76 1x58A12 LEU 48 HB3 0.25 0.02 0.00 -0.04 1.64 1.87 1x58A12 LEU 48 HG -0.13 -0.02 0.05 -0.04 1.64 1.50 1x58A12 LEU 48 HD13 -0.03 0.00 0.01 -0.04 0.93 0.87 1x58A12 LEU 48 HD23 -0.58 0.01 -0.07 -0.04 0.89 0.21 1x58A12 ALA 49 H -0.72 0.22 -0.15 -0.55 8.40 7.21 1x58A12 ALA 49 HA -2.17 0.06 0.27 -0.75 4.34 1.75 1x58A12 ALA 49 HB3 -1.14 0.01 0.07 -0.04 1.41 0.31 1x58A12 HIS 50 H -0.30 0.63 -0.12 -0.55 8.41 8.08 1x58A12 HIS 50 HA -0.25 0.07 0.55 -0.75 4.63 4.24 1x58A12 HIS 50 HB2 -0.22 -0.02 0.07 -0.04 3.26 3.05 1x58A12 HIS 50 HB3 -0.22 0.05 0.11 -0.04 3.20 3.10 1x58A12 HIS 50 HD2 -0.14 -0.00 0.04 -0.04 6.97 6.83 1x58A12 HIS 50 HE1 -0.08 -0.00 -0.03 -0.04 7.75 7.60 1x58A12 LYS 51 H -0.32 0.58 -0.05 -0.55 8.42 8.08 1x58A12 LYS 51 HA -0.49 0.02 0.32 -0.75 4.32 3.42 1x58A12 LYS 51 HB2 -1.01 0.00 0.12 -0.04 1.87 0.94 1x58A12 LYS 51 HB3 -0.55 0.05 0.18 -0.04 1.79 1.43 1x58A12 LYS 51 HG2 -1.21 -0.07 -0.08 -0.04 1.46 0.06 1x58A12 LYS 51 HG3 -0.41 0.03 -0.24 -0.04 1.46 0.79 1x58A12 LYS 51 HD2 -0.43 -0.02 0.04 -0.04 1.69 1.23 1x58A12 LYS 51 HD3 -0.77 -0.07 -0.10 -0.04 1.68 0.70 1x58A12 LYS 51 HE2 -0.16 -0.07 -0.05 -0.04 2.99 2.67 1x58A12 LYS 51 HE3 -0.19 0.02 -0.04 -0.04 2.99 2.73 1x58A12 TYR 52 H -0.17 0.59 -0.19 -0.55 8.29 7.97 1x58A12 TYR 52 HA -0.17 0.02 0.41 -0.75 4.56 4.06 1x58A12 TYR 52 HB2 -0.03 0.05 0.08 -0.04 3.06 3.12 1x58A12 TYR 52 HB3 -0.10 0.09 0.09 -0.04 2.98 3.02 1x58A12 TYR 52 HD2 0.05 0.02 -0.15 -0.04 7.15 7.03 1x58A12 TYR 52 HE2 0.09 0.01 -0.06 -0.04 6.85 6.85 1x58A12 HIS 53 H 0.12 0.37 -0.24 -0.55 8.41 8.11 1x58A12 HIS 53 HA -0.01 -0.02 0.48 -0.75 4.63 4.32 1x58A12 HIS 53 HB2 -0.08 0.11 0.27 -0.04 3.26 3.53 1x58A12 HIS 53 HB3 -0.04 -0.02 0.01 -0.04 3.20 3.10 1x58A12 HIS 53 HD2 0.02 -0.00 0.01 -0.04 6.97 6.95 1x58A12 HIS 53 HE1 0.11 -0.05 0.00 -0.04 7.75 7.77 1x58A12 ARG 54 H -0.22 0.53 -0.16 -0.55 8.46 8.05 1x58A12 ARG 54 HA -0.13 0.18 0.50 -0.75 4.34 4.14 1x58A12 ARG 54 HB2 -0.32 0.04 0.08 -0.04 1.90 1.66 1x58A12 ARG 54 HB3 -0.20 -0.01 0.02 -0.04 1.80 1.57 1x58A12 ARG 54 HG2 -0.77 0.10 -0.02 -0.04 1.67 0.94 1x58A12 ARG 54 HG3 -0.51 -0.12 -0.03 -0.04 1.67 0.96 1x58A12 ARG 54 HD2 -0.12 0.10 0.05 -0.04 3.22 3.22 1x58A12 ARG 54 HD3 -0.11 0.00 -0.07 -0.04 3.22 3.00 1x58A12 LEU 55 H -0.22 0.48 -0.15 -0.55 8.37 7.92 1x58A12 LEU 55 HA -0.10 0.04 0.53 -0.75 4.35 4.07 1x58A12 LEU 55 HB2 -0.36 0.06 0.22 -0.04 1.64 1.51 1x58A12 LEU 55 HB3 -0.10 -0.03 -0.00 -0.04 1.64 1.47 1x58A12 LEU 55 HG -0.19 0.08 -0.00 -0.04 1.64 1.48 1x58A12 LEU 55 HD13 -0.44 -0.05 -0.08 -0.04 0.93 0.32 1x58A12 LEU 55 HD23 0.05 0.00 0.04 -0.04 0.89 0.94 1x58A12 ILE 56 H -0.29 0.51 -0.05 -0.55 8.25 7.87 1x58A12 ILE 56 HA -0.11 0.02 0.35 -0.75 4.18 3.69 1x58A12 ILE 56 HB -0.11 -0.07 0.04 -0.04 1.89 1.71 1x58A12 ILE 56 HG12 -0.27 0.17 0.19 -0.04 1.49 1.54 1x58A12 ILE 56 HG13 -0.17 0.09 0.07 -0.04 1.21 1.16 1x58A12 ILE 56 HG23 -0.32 0.00 0.02 -0.04 0.93 0.59 1x58A12 ILE 56 HD13 -0.19 -0.05 -0.01 -0.04 0.88 0.60 1x58A12 SER 57 H -0.11 0.58 -0.21 -0.55 8.46 8.17 1x58A12 SER 57 HA -0.05 0.01 0.59 -0.75 4.49 4.29 1x58A12 SER 57 HB2 -0.05 -0.12 0.04 -0.04 3.95 3.77 1x58A12 SER 57 HB3 -0.05 0.09 0.18 -0.04 3.93 4.11 1x58A12 GLY 58 H -0.05 0.28 -0.17 -0.55 8.43 7.95 1x58A12 GLY 58 HA2 -0.04 0.09 0.53 -0.51 4.01 4.08 1x58A12 GLY 58 HA3 -0.03 0.05 0.32 -0.51 4.01 3.84 1x58A12 PRO 59 HA -0.02 0.04 0.54 -0.51 4.44 4.49 1x58A12 PRO 59 HB2 -0.01 -0.01 0.14 -0.04 2.28 2.36 1x58A12 PRO 59 HB3 -0.01 -0.03 0.11 -0.04 2.02 2.05 1x58A12 PRO 59 HG2 -0.02 0.15 0.16 -0.04 2.03 2.28 1x58A12 PRO 59 HG3 -0.01 0.00 0.10 -0.04 2.03 2.08 1x58A12 PRO 59 HD2 -0.02 0.16 0.19 -0.04 3.68 3.97 1x58A12 PRO 59 HD3 -0.02 0.08 0.14 -0.04 3.65 3.80 1x58A12 SER 60 H -0.02 0.54 0.27 -0.55 8.46 8.71 1x58A12 SER 60 HA -0.01 0.04 0.51 -0.75 4.49 4.27 1x58A12 SER 60 HB2 -0.02 0.07 -0.21 -0.04 3.95 3.75 1x58A12 SER 60 HB3 -0.01 -0.08 -0.02 -0.04 3.93 3.77 1x58A12 SER 61 H -0.01 0.32 0.18 -0.55 8.46 8.41 1x58A12 SER 61 HA -0.00 0.07 0.46 -0.75 4.49 4.26 1x58A12 SER 61 HB2 -0.00 -0.04 0.03 -0.04 3.95 3.90 1x58A12 SER 61 HB3 -0.00 0.18 -0.00 -0.04 3.93 4.06 1x58A12 GLY 62 H 0.00 0.21 0.05 -0.55 8.43 8.15 1x58A12 GLY 62 HA2 0.00 0.05 0.18 -0.51 4.01 3.73 1x58A12 GLY 62 HA3 0.00 0.22 0.59 -0.51 4.01 4.31