============================================================================= 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 0.953 3.350 0.116 -99.200 -91.000 TYR 18 0.840 0.881 -3.382 -8.957 -99.200 -91.000 PHE 20 1.000 -8.443 1.129 -3.649 -99.200 -91.000 HIS 21 0.900 -5.075 -7.115 -9.105 -99.200 -91.000 HIS 29 0.900 -4.737 -12.283 6.126 -99.200 -91.000 TRP 30 1.040 -3.470 -4.107 5.888 -99.200 -91.000 TRP6 30 1.020 -4.318 -3.207 3.844 -99.200 -91.000 TRP 35 1.040 6.578 -9.234 2.675 -99.200 -91.000 TRP6 35 1.020 6.152 -10.821 4.413 -99.200 -91.000 PHE 37 1.000 -0.756 -7.550 -5.393 -99.200 -91.000 PHE 39 1.000 2.230 -2.316 -2.350 -99.200 -91.000 HIS 50 0.900 -1.198 6.412 8.028 -99.200 -91.000 TYR 52 0.840 -8.690 -0.259 1.920 -99.200 -91.000 HIS 53 0.900 -8.841 2.466 8.473 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x58A4 GLY 1 HA2 -0.03 -0.02 0.12 -0.51 4.01 3.57 1x58A4 GLY 1 HA3 -0.02 -0.13 0.15 -0.51 4.01 3.51 1x58A4 SER 2 H -0.02 0.04 0.03 -0.55 8.46 7.96 1x58A4 SER 2 HA -0.02 -0.11 0.36 -0.75 4.49 3.97 1x58A4 SER 2 HB2 -0.03 0.11 -0.13 -0.04 3.95 3.86 1x58A4 SER 2 HB3 -0.02 0.01 0.01 -0.04 3.93 3.89 1x58A4 SER 3 H -0.02 -0.03 0.04 -0.55 8.46 7.90 1x58A4 SER 3 HA -0.01 -0.06 0.40 -0.75 4.49 4.06 1x58A4 SER 3 HB2 -0.02 0.20 0.21 -0.04 3.95 4.29 1x58A4 SER 3 HB3 -0.02 0.04 0.09 -0.04 3.93 4.01 1x58A4 GLY 4 H -0.01 -0.03 0.05 -0.55 8.43 7.89 1x58A4 GLY 4 HA2 -0.01 0.23 0.71 -0.51 4.01 4.43 1x58A4 GLY 4 HA3 -0.01 -0.06 0.26 -0.51 4.01 3.69 1x58A4 SER 5 H 0.02 0.14 -0.02 -0.55 8.46 8.05 1x58A4 SER 5 HA 0.01 0.19 0.78 -0.75 4.49 4.72 1x58A4 SER 5 HB2 0.06 -0.06 0.08 -0.04 3.95 4.00 1x58A4 SER 5 HB3 0.03 0.04 0.09 -0.04 3.93 4.05 1x58A4 SER 6 H 0.01 0.08 -0.05 -0.55 8.46 7.96 1x58A4 SER 6 HA 0.03 -0.01 0.49 -0.75 4.49 4.24 1x58A4 SER 6 HB2 0.01 0.02 -0.02 -0.04 3.95 3.92 1x58A4 SER 6 HB3 0.02 0.03 0.07 -0.04 3.93 4.00 1x58A4 GLY 7 H 0.03 0.19 0.25 -0.55 8.43 8.35 1x58A4 GLY 7 HA2 0.03 0.12 0.45 -0.51 4.01 4.10 1x58A4 GLY 7 HA3 0.05 0.18 0.31 -0.51 4.01 4.04 1x58A4 ARG 8 H 0.04 0.14 0.15 -0.55 8.46 8.23 1x58A4 ARG 8 HA 0.03 0.12 0.78 -0.75 4.34 4.51 1x58A4 ARG 8 HB2 0.02 0.01 0.08 -0.04 1.90 1.97 1x58A4 ARG 8 HB3 0.02 -0.00 0.01 -0.04 1.80 1.78 1x58A4 ARG 8 HG2 0.02 0.07 -0.03 -0.04 1.67 1.68 1x58A4 ARG 8 HG3 0.02 -0.02 -0.28 -0.04 1.67 1.35 1x58A4 ARG 8 HD2 0.01 0.00 -0.03 -0.04 3.22 3.17 1x58A4 ARG 8 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 1x58A4 LYS 9 H 0.04 0.17 0.20 -0.55 8.42 8.27 1x58A4 LYS 9 HA 0.04 0.06 0.74 -0.75 4.32 4.41 1x58A4 LYS 9 HB2 0.03 0.01 0.04 -0.04 1.87 1.91 1x58A4 LYS 9 HB3 0.03 0.03 -0.06 -0.04 1.79 1.75 1x58A4 LYS 9 HG2 0.02 0.02 -0.40 -0.04 1.46 1.07 1x58A4 LYS 9 HG3 0.02 0.02 -0.07 -0.04 1.46 1.39 1x58A4 LYS 9 HD2 0.02 -0.04 0.07 -0.04 1.69 1.70 1x58A4 LYS 9 HD3 0.02 0.02 -0.01 -0.04 1.68 1.66 1x58A4 LYS 9 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 1x58A4 LYS 9 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 1x58A4 ASP 10 H 0.05 0.06 -0.01 -0.55 8.40 7.96 1x58A4 ASP 10 HA 0.09 -0.08 0.36 -0.75 4.63 4.25 1x58A4 ASP 10 HB2 0.09 -0.03 0.00 -0.04 2.71 2.73 1x58A4 ASP 10 HB3 0.12 0.19 0.38 -0.04 2.70 3.34 1x58A4 PHE 11 H -0.00 0.01 0.02 -0.55 8.34 7.82 1x58A4 PHE 11 HA 0.10 -0.09 0.32 -0.75 4.62 4.20 1x58A4 PHE 11 HB2 0.02 0.21 -0.17 -0.04 3.15 3.18 1x58A4 PHE 11 HB3 0.04 0.06 -0.01 -0.04 3.06 3.12 1x58A4 PHE 11 HD2 0.06 -0.01 -0.20 -0.04 7.28 7.09 1x58A4 PHE 11 HE2 -0.06 -0.01 -0.09 -0.04 7.38 7.18 1x58A4 PHE 11 HZ -0.23 -0.13 -0.53 -0.04 7.32 6.39 1x58A4 THR 12 H 0.02 0.01 0.05 -0.55 8.28 7.82 1x58A4 THR 12 HA 0.06 0.21 0.39 -0.75 4.39 4.29 1x58A4 THR 12 HB 0.02 -0.01 0.07 -0.04 4.32 4.36 1x58A4 THR 12 HG23 0.02 0.06 0.02 -0.04 1.22 1.27 1x58A4 LYS 13 H 0.04 0.23 0.10 -0.55 8.42 8.23 1x58A4 LYS 13 HA 0.06 0.17 0.35 -0.75 4.32 4.14 1x58A4 LYS 13 HB2 0.03 0.05 0.17 -0.04 1.87 2.07 1x58A4 LYS 13 HB3 0.01 -0.01 0.05 -0.04 1.79 1.80 1x58A4 LYS 13 HG2 0.02 -0.00 0.01 -0.04 1.46 1.45 1x58A4 LYS 13 HG3 0.04 0.06 0.04 -0.04 1.46 1.56 1x58A4 LYS 13 HD2 0.01 0.03 -0.01 -0.04 1.69 1.68 1x58A4 LYS 13 HD3 0.01 -0.00 0.04 -0.04 1.68 1.69 1x58A4 LYS 13 HE2 -0.00 -0.04 -0.04 -0.04 2.99 2.87 1x58A4 LYS 13 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.92 1x58A4 GLU 14 H -0.02 0.06 -0.25 -0.55 8.60 7.85 1x58A4 GLU 14 HA -0.19 0.13 0.46 -0.75 4.29 3.93 1x58A4 GLU 14 HB2 -0.03 -0.08 0.07 -0.04 2.09 2.01 1x58A4 GLU 14 HB3 -0.09 0.10 0.02 -0.04 1.99 1.97 1x58A4 GLU 14 HG2 -0.00 0.07 0.03 -0.04 2.34 2.39 1x58A4 GLU 14 HG3 -0.04 0.04 0.02 -0.04 2.34 2.32 1x58A4 GLU 15 H -0.03 0.03 -0.18 -0.55 8.60 7.87 1x58A4 GLU 15 HA -0.13 0.14 0.38 -0.75 4.29 3.92 1x58A4 GLU 15 HB2 0.04 -0.06 0.10 -0.04 2.09 2.13 1x58A4 GLU 15 HB3 0.19 0.03 -0.00 -0.04 1.99 2.16 1x58A4 GLU 15 HG2 -0.20 0.20 0.15 -0.04 2.34 2.44 1x58A4 GLU 15 HG3 -0.04 0.00 0.08 -0.04 2.34 2.34 1x58A4 VAL 16 H 0.07 0.39 -0.51 -0.55 8.24 7.65 1x58A4 VAL 16 HA 0.21 0.01 0.42 -0.75 4.13 4.02 1x58A4 VAL 16 HB 0.13 0.11 0.06 -0.04 2.12 2.39 1x58A4 VAL 16 HG13 0.29 0.01 -0.08 -0.04 0.97 1.15 1x58A4 VAL 16 HG23 0.18 0.04 -0.18 -0.04 0.95 0.96 1x58A4 ASN 17 H -0.05 0.38 -0.21 -0.55 8.53 8.10 1x58A4 ASN 17 HA 0.11 0.04 0.50 -0.75 4.76 4.65 1x58A4 ASN 17 HB2 -0.13 0.01 0.17 -0.04 2.88 2.90 1x58A4 ASN 17 HB3 -0.53 0.15 0.22 -0.04 2.79 2.59 1x58A4 ASN 17 HD21 -0.03 -0.00 0.02 -0.04 7.03 6.99 1x58A4 ASN 17 HD22 0.04 0.00 -0.01 -0.04 7.74 7.73 1x58A4 TYR 18 H -0.40 0.37 -0.15 -0.55 8.29 7.56 1x58A4 TYR 18 HA -0.21 0.01 0.18 -0.75 4.56 3.78 1x58A4 TYR 18 HB2 -0.42 0.10 0.04 -0.04 3.06 2.74 1x58A4 TYR 18 HB3 -0.53 0.00 -0.04 -0.04 2.98 2.37 1x58A4 TYR 18 HD2 -0.07 0.00 -0.07 -0.04 7.15 6.98 1x58A4 TYR 18 HE2 0.05 -0.03 -0.04 -0.04 6.85 6.80 1x58A4 LEU 19 H 0.18 0.46 -0.36 -0.55 8.37 8.11 1x58A4 LEU 19 HA 0.25 -0.01 0.41 -0.75 4.35 4.25 1x58A4 LEU 19 HB2 0.33 0.09 0.11 -0.04 1.64 2.12 1x58A4 LEU 19 HB3 -0.05 0.12 0.15 -0.04 1.64 1.81 1x58A4 LEU 19 HG 0.01 -0.01 -0.03 -0.04 1.64 1.58 1x58A4 LEU 19 HD13 0.12 -0.00 -0.13 -0.04 0.93 0.88 1x58A4 LEU 19 HD23 0.18 -0.03 -0.01 -0.04 0.89 0.99 1x58A4 PHE 20 H 0.20 0.60 -0.01 -0.55 8.34 8.57 1x58A4 PHE 20 HA 0.17 0.00 0.39 -0.75 4.62 4.42 1x58A4 PHE 20 HB2 0.10 0.12 0.19 -0.04 3.15 3.51 1x58A4 PHE 20 HB3 0.10 -0.02 -0.00 -0.04 3.06 3.09 1x58A4 PHE 20 HD2 0.16 0.04 0.00 -0.04 7.28 7.45 1x58A4 PHE 20 HE2 0.02 -0.00 -0.03 -0.04 7.38 7.33 1x58A4 PHE 20 HZ -0.06 0.04 -0.05 -0.04 7.32 7.20 1x58A4 HIS 21 H 0.30 0.74 -0.02 -0.55 8.41 8.88 1x58A4 HIS 21 HA 0.14 0.00 0.31 -0.75 4.63 4.32 1x58A4 HIS 21 HB2 0.15 0.03 0.00 -0.04 3.26 3.41 1x58A4 HIS 21 HB3 0.12 -0.02 -0.05 -0.04 3.20 3.21 1x58A4 HIS 21 HD2 0.33 -0.04 -0.09 -0.04 6.97 7.12 1x58A4 HIS 21 HE1 0.16 -0.01 -0.02 -0.04 7.75 7.83 1x58A4 GLY 22 H -0.16 0.53 -0.38 -0.55 8.43 7.87 1x58A4 GLY 22 HA2 0.19 -0.01 0.47 -0.51 4.01 4.14 1x58A4 GLY 22 HA3 -0.29 0.11 0.31 -0.51 4.01 3.63 1x58A4 VAL 23 H -0.03 0.61 0.01 -0.55 8.24 8.28 1x58A4 VAL 23 HA -0.24 0.18 0.24 -0.75 4.13 3.56 1x58A4 VAL 23 HB -0.06 0.10 0.09 -0.04 2.12 2.21 1x58A4 VAL 23 HG13 -0.35 -0.03 -0.21 -0.04 0.97 0.33 1x58A4 VAL 23 HG23 -0.54 0.02 -0.04 -0.04 0.95 0.35 1x58A4 LYS 24 H 0.10 0.47 -0.45 -0.55 8.42 7.98 1x58A4 LYS 24 HA 0.05 -0.00 0.25 -0.75 4.32 3.86 1x58A4 LYS 24 HB2 0.12 0.01 0.05 -0.04 1.87 2.01 1x58A4 LYS 24 HB3 0.15 0.12 0.08 -0.04 1.79 2.10 1x58A4 LYS 24 HG2 0.05 -0.03 0.04 -0.04 1.46 1.48 1x58A4 LYS 24 HG3 0.06 -0.04 -0.01 -0.04 1.46 1.42 1x58A4 LYS 24 HD2 0.09 -0.00 -0.07 -0.04 1.69 1.67 1x58A4 LYS 24 HD3 0.08 0.04 -0.44 -0.04 1.68 1.32 1x58A4 LYS 24 HE2 0.04 -0.01 -0.04 -0.04 2.99 2.94 1x58A4 LYS 24 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.93 1x58A4 THR 25 H 0.11 0.33 -0.19 -0.55 8.28 7.98 1x58A4 THR 25 HA 0.06 0.11 0.65 -0.75 4.39 4.45 1x58A4 THR 25 HB 0.14 -0.02 0.05 -0.04 4.32 4.45 1x58A4 THR 25 HG23 0.18 0.05 0.15 -0.04 1.22 1.56 1x58A4 MET 26 H 0.05 0.64 0.15 -0.55 8.47 8.77 1x58A4 MET 26 HA 0.04 -0.02 0.38 -0.75 4.52 4.16 1x58A4 MET 26 HB2 -0.05 0.20 -0.04 -0.04 2.15 2.21 1x58A4 MET 26 HB3 0.01 -0.18 0.01 -0.04 2.03 1.83 1x58A4 MET 26 HG2 0.14 0.05 0.10 -0.04 2.63 2.88 1x58A4 MET 26 HG3 0.15 -0.08 -0.04 -0.04 2.56 2.55 1x58A4 MET 26 HE3 0.18 -0.01 -0.15 -0.04 2.10 2.09 1x58A4 GLY 27 H -0.07 0.41 -0.33 -0.55 8.43 7.90 1x58A4 GLY 27 HA2 -0.16 0.18 0.28 -0.51 4.01 3.80 1x58A4 GLY 27 HA3 -0.16 0.00 0.67 -0.51 4.01 4.01 1x58A4 ASN 28 H -0.40 0.17 0.07 -0.55 8.53 7.83 1x58A4 ASN 28 HA -1.07 0.11 0.14 -0.75 4.76 3.19 1x58A4 ASN 28 HB2 -0.49 0.00 0.06 -0.04 2.88 2.41 1x58A4 ASN 28 HB3 -0.67 -0.03 0.16 -0.04 2.79 2.21 1x58A4 ASN 28 HD21 -0.21 -0.01 0.04 -0.04 7.03 6.80 1x58A4 ASN 28 HD22 -0.15 0.05 0.02 -0.04 7.74 7.62 1x58A4 HIS 29 H -0.41 0.35 -0.86 -0.55 8.41 6.95 1x58A4 HIS 29 HA -0.31 -0.00 0.44 -0.75 4.63 4.00 1x58A4 HIS 29 HB2 -0.16 0.16 0.09 -0.04 3.26 3.31 1x58A4 HIS 29 HB3 -0.14 -0.19 0.03 -0.04 3.20 2.86 1x58A4 HIS 29 HD2 -0.11 0.34 0.08 -0.04 6.97 7.24 1x58A4 HIS 29 HE1 -0.06 0.00 -0.01 -0.04 7.75 7.64 1x58A4 TRP 30 H -0.31 0.37 0.35 -0.55 7.97 7.84 1x58A4 TRP 30 HA -0.15 0.13 0.24 -0.75 4.62 4.09 1x58A4 TRP 30 HB2 -0.14 -0.08 0.16 -0.04 3.23 3.13 1x58A4 TRP 30 HB3 -0.17 0.03 0.13 -0.04 3.23 3.18 1x58A4 TRP 30 HD1 -0.10 -0.07 0.08 -0.04 7.22 7.09 1x58A4 TRP 30 HE1 -0.13 0.02 0.06 -0.04 10.20 10.11 1x58A4 TRP 30 HE3 -0.18 -0.07 -0.07 -0.04 7.59 7.23 1x58A4 TRP 30 HZ2 -0.38 0.04 -0.01 -0.04 7.44 7.05 1x58A4 TRP 30 HZ3 -0.25 0.04 -0.10 -0.04 7.13 6.78 1x58A4 TRP 30 HH2 -0.94 0.03 -0.09 -0.04 7.19 6.15 1x58A4 ASN 31 H -0.02 0.12 -0.02 -0.55 8.53 8.07 1x58A4 ASN 31 HA -0.61 0.03 0.36 -0.75 4.76 3.78 1x58A4 ASN 31 HB2 -0.21 -0.02 0.08 -0.04 2.88 2.69 1x58A4 ASN 31 HB3 -0.74 0.10 -0.03 -0.04 2.79 2.08 1x58A4 ASN 31 HD21 -0.14 0.06 0.01 -0.04 7.03 6.92 1x58A4 ASN 31 HD22 -0.04 0.01 0.02 -0.04 7.74 7.69 1x58A4 SER 32 H -0.14 0.05 -0.33 -0.55 8.46 7.50 1x58A4 SER 32 HA 0.03 0.06 0.44 -0.75 4.49 4.26 1x58A4 SER 32 HB2 -0.02 -0.03 0.08 -0.04 3.95 3.93 1x58A4 SER 32 HB3 0.05 0.10 0.01 -0.04 3.93 4.05 1x58A4 ILE 33 H 0.03 0.44 -0.10 -0.55 8.25 8.07 1x58A4 ILE 33 HA 0.43 0.03 0.26 -0.75 4.18 4.15 1x58A4 ILE 33 HB 0.16 0.01 0.11 -0.04 1.89 2.13 1x58A4 ILE 33 HG12 0.11 -0.05 -0.05 -0.04 1.49 1.46 1x58A4 ILE 33 HG13 0.05 0.07 0.00 -0.04 1.21 1.28 1x58A4 ILE 33 HG23 0.18 0.00 -0.17 -0.04 0.93 0.90 1x58A4 ILE 33 HD13 -0.18 0.02 -0.24 -0.04 0.88 0.44 1x58A4 LEU 34 H -0.07 0.62 -0.14 -0.55 8.37 8.23 1x58A4 LEU 34 HA -0.01 -0.01 0.19 -0.75 4.35 3.77 1x58A4 LEU 34 HB2 -0.25 0.09 0.03 -0.04 1.64 1.47 1x58A4 LEU 34 HB3 -0.47 0.06 -0.08 -0.04 1.64 1.11 1x58A4 LEU 34 HG -0.21 -0.07 -0.43 -0.04 1.64 0.89 1x58A4 LEU 34 HD13 0.02 -0.00 -0.28 -0.04 0.93 0.63 1x58A4 LEU 34 HD23 -0.21 -0.00 -0.08 -0.04 0.89 0.56 1x58A4 TRP 35 H 0.08 0.30 -0.45 -0.55 7.97 7.36 1x58A4 TRP 35 HA 0.10 0.12 0.89 -0.75 4.62 4.97 1x58A4 TRP 35 HB2 0.06 0.07 0.16 -0.04 3.23 3.48 1x58A4 TRP 35 HB3 0.04 -0.06 0.07 -0.04 3.23 3.23 1x58A4 TRP 35 HD1 0.06 0.13 -0.23 -0.04 7.22 7.15 1x58A4 TRP 35 HE1 0.03 -0.05 -0.05 -0.04 10.20 10.09 1x58A4 TRP 35 HE3 0.02 0.02 -0.03 -0.04 7.59 7.56 1x58A4 TRP 35 HZ2 0.02 -0.05 -0.00 -0.04 7.44 7.38 1x58A4 TRP 35 HZ3 0.01 -0.02 -0.06 -0.04 7.13 7.02 1x58A4 TRP 35 HH2 0.02 -0.03 -0.02 -0.04 7.19 7.12 1x58A4 SER 36 H 0.29 0.67 0.18 -0.55 8.46 9.05 1x58A4 SER 36 HA 0.01 -0.02 0.27 -0.75 4.49 3.99 1x58A4 SER 36 HB2 0.14 0.08 -0.03 -0.04 3.95 4.11 1x58A4 SER 36 HB3 0.04 -0.01 -0.08 -0.04 3.93 3.84 1x58A4 PHE 37 H 0.37 0.38 -0.49 -0.55 8.34 8.05 1x58A4 PHE 37 HA -0.25 0.12 0.70 -0.75 4.62 4.44 1x58A4 PHE 37 HB2 0.08 0.04 -0.13 -0.04 3.15 3.10 1x58A4 PHE 37 HB3 -0.54 -0.05 -0.04 -0.04 3.06 2.39 1x58A4 PHE 37 HD2 -0.21 0.02 -0.06 -0.04 7.28 6.99 1x58A4 PHE 37 HE2 -0.22 -0.05 -0.07 -0.04 7.38 7.00 1x58A4 PHE 37 HZ -0.17 0.03 -0.15 -0.04 7.32 6.99 1x58A4 PRO 38 HA 0.03 0.15 0.51 -0.51 4.44 4.63 1x58A4 PRO 38 HB2 -0.03 -0.04 0.01 -0.04 2.28 2.18 1x58A4 PRO 38 HB3 -0.05 0.05 0.05 -0.04 2.02 2.03 1x58A4 PRO 38 HG2 -0.12 -0.05 0.12 -0.04 2.03 1.94 1x58A4 PRO 38 HG3 -0.16 0.04 0.07 -0.04 2.03 1.93 1x58A4 PRO 38 HD2 -0.77 0.05 0.15 -0.04 3.68 3.07 1x58A4 PRO 38 HD3 -0.33 0.18 0.16 -0.04 3.65 3.61 1x58A4 PHE 39 H 0.22 0.37 0.25 -0.55 8.34 8.63 1x58A4 PHE 39 HA 0.01 0.02 0.78 -0.75 4.62 4.68 1x58A4 PHE 39 HB2 0.04 0.17 0.04 -0.04 3.15 3.36 1x58A4 PHE 39 HB3 -0.09 -0.11 0.04 -0.04 3.06 2.86 1x58A4 PHE 39 HD2 -0.06 0.09 -0.09 -0.04 7.28 7.18 1x58A4 PHE 39 HE2 0.11 0.09 -0.22 -0.04 7.38 7.32 1x58A4 PHE 39 HZ 0.03 0.01 -0.32 -0.04 7.32 7.00 1x58A4 GLN 40 H 0.08 0.01 0.12 -0.55 8.47 8.14 1x58A4 GLN 40 HA 0.04 0.05 0.33 -0.75 4.36 4.02 1x58A4 GLN 40 HB2 -0.03 -0.07 0.11 -0.04 2.15 2.12 1x58A4 GLN 40 HB3 0.01 0.15 0.03 -0.04 2.02 2.16 1x58A4 GLN 40 HG2 0.01 0.07 0.08 -0.04 2.40 2.51 1x58A4 GLN 40 HG3 -0.00 -0.05 0.10 -0.04 2.39 2.40 1x58A4 GLN 40 HE21 -0.07 -0.04 0.09 -0.04 6.97 6.92 1x58A4 GLN 40 HE22 -0.02 -0.09 0.05 -0.04 7.69 7.59 1x58A4 LYS 41 H 0.03 0.08 0.20 -0.55 8.42 8.19 1x58A4 LYS 41 HA 0.06 0.11 0.55 -0.75 4.32 4.28 1x58A4 LYS 41 HB2 0.03 0.03 0.18 -0.04 1.87 2.07 1x58A4 LYS 41 HB3 0.02 -0.02 0.14 -0.04 1.79 1.90 1x58A4 LYS 41 HG2 0.03 0.02 0.11 -0.04 1.46 1.58 1x58A4 LYS 41 HG3 0.02 0.01 0.05 -0.04 1.46 1.50 1x58A4 LYS 41 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.62 1x58A4 LYS 41 HD3 0.02 0.03 -0.38 -0.04 1.68 1.31 1x58A4 LYS 41 HE2 0.03 -0.02 0.04 -0.04 2.99 3.00 1x58A4 LYS 41 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 1x58A4 GLY 42 H 0.05 0.23 0.23 -0.55 8.43 8.39 1x58A4 GLY 42 HA2 0.03 0.01 0.33 -0.51 4.01 3.88 1x58A4 GLY 42 HA3 0.02 0.11 0.59 -0.51 4.01 4.22 1x58A4 ARG 43 H 0.03 0.36 -0.29 -0.55 8.46 8.00 1x58A4 ARG 43 HA -0.01 -0.00 0.65 -0.75 4.34 4.22 1x58A4 ARG 43 HB2 0.00 0.16 -0.01 -0.04 1.90 2.02 1x58A4 ARG 43 HB3 -0.11 -0.02 0.01 -0.04 1.80 1.64 1x58A4 ARG 43 HG2 -0.04 0.05 -0.06 -0.04 1.67 1.57 1x58A4 ARG 43 HG3 -0.11 -0.09 0.01 -0.04 1.67 1.43 1x58A4 ARG 43 HD2 -0.43 -0.10 0.00 -0.04 3.22 2.66 1x58A4 ARG 43 HD3 -0.13 -0.02 0.01 -0.04 3.22 3.04 1x58A4 ARG 44 H -0.04 0.10 0.21 -0.55 8.46 8.18 1x58A4 ARG 44 HA 0.01 0.27 0.62 -0.75 4.34 4.49 1x58A4 ARG 44 HB2 -0.03 -0.00 0.08 -0.04 1.90 1.90 1x58A4 ARG 44 HB3 -0.03 -0.16 0.14 -0.04 1.80 1.71 1x58A4 ARG 44 HG2 0.03 -0.01 0.07 -0.04 1.67 1.72 1x58A4 ARG 44 HG3 0.03 0.21 -0.11 -0.04 1.67 1.76 1x58A4 ARG 44 HD2 -0.01 -0.06 0.01 -0.04 3.22 3.12 1x58A4 ARG 44 HD3 0.02 0.04 -0.01 -0.04 3.22 3.23 1x58A4 ALA 45 H -0.07 0.24 0.12 -0.55 8.40 8.14 1x58A4 ALA 45 HA -0.14 0.18 0.34 -0.75 4.34 3.96 1x58A4 ALA 45 HB3 -0.06 0.01 0.01 -0.04 1.41 1.33 1x58A4 VAL 46 H -0.10 0.11 -0.19 -0.55 8.24 7.51 1x58A4 VAL 46 HA -0.24 0.10 0.36 -0.75 4.13 3.60 1x58A4 VAL 46 HB -0.13 0.08 0.03 -0.04 2.12 2.06 1x58A4 VAL 46 HG13 -0.06 0.02 0.03 -0.04 0.97 0.91 1x58A4 VAL 46 HG23 -0.10 0.01 -0.07 -0.04 0.95 0.75 1x58A4 ASP 47 H -0.12 0.14 -0.32 -0.55 8.40 7.56 1x58A4 ASP 47 HA -0.03 0.08 0.35 -0.75 4.63 4.28 1x58A4 ASP 47 HB2 0.01 0.18 0.16 -0.04 2.71 3.02 1x58A4 ASP 47 HB3 0.31 0.03 0.05 -0.04 2.70 3.05 1x58A4 LEU 48 H -0.26 0.27 -0.32 -0.55 8.37 7.51 1x58A4 LEU 48 HA -0.23 0.04 0.38 -0.75 4.35 3.79 1x58A4 LEU 48 HB2 -0.76 0.11 0.15 -0.04 1.64 1.09 1x58A4 LEU 48 HB3 -0.40 0.03 0.00 -0.04 1.64 1.23 1x58A4 LEU 48 HG -0.31 0.03 0.06 -0.04 1.64 1.38 1x58A4 LEU 48 HD13 -0.08 -0.01 -0.01 -0.04 0.93 0.79 1x58A4 LEU 48 HD23 -0.80 0.00 -0.09 -0.04 0.89 -0.04 1x58A4 ALA 49 H -1.05 0.30 -0.09 -0.55 8.40 7.01 1x58A4 ALA 49 HA -1.49 0.05 0.34 -0.75 4.34 2.49 1x58A4 ALA 49 HB3 -0.63 0.02 0.11 -0.04 1.41 0.87 1x58A4 HIS 50 H -0.26 0.61 -0.17 -0.55 8.41 8.05 1x58A4 HIS 50 HA -0.11 0.02 0.28 -0.75 4.63 4.06 1x58A4 HIS 50 HB2 -0.16 0.05 0.08 -0.04 3.26 3.19 1x58A4 HIS 50 HB3 -0.21 0.06 0.14 -0.04 3.20 3.15 1x58A4 HIS 50 HD2 -0.08 -0.02 -0.01 -0.04 6.97 6.81 1x58A4 HIS 50 HE1 -0.05 0.01 -0.03 -0.04 7.75 7.63 1x58A4 LYS 51 H -0.39 0.55 -0.04 -0.55 8.42 7.98 1x58A4 LYS 51 HA -0.40 0.03 0.37 -0.75 4.32 3.57 1x58A4 LYS 51 HB2 -1.39 0.00 0.10 -0.04 1.87 0.54 1x58A4 LYS 51 HB3 -0.99 0.05 0.11 -0.04 1.79 0.92 1x58A4 LYS 51 HG2 -1.30 -0.08 -0.08 -0.04 1.46 -0.04 1x58A4 LYS 51 HG3 -0.47 0.02 -0.24 -0.04 1.46 0.72 1x58A4 LYS 51 HD2 -0.34 -0.03 0.07 -0.04 1.69 1.34 1x58A4 LYS 51 HD3 -0.41 -0.02 -0.04 -0.04 1.68 1.18 1x58A4 LYS 51 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 1x58A4 LYS 51 HE3 -0.10 -0.01 -0.05 -0.04 2.99 2.78 1x58A4 TYR 52 H -0.31 0.58 -0.14 -0.55 8.29 7.87 1x58A4 TYR 52 HA -0.26 0.01 0.40 -0.75 4.56 3.95 1x58A4 TYR 52 HB2 -0.23 0.03 0.07 -0.04 3.06 2.89 1x58A4 TYR 52 HB3 -0.23 0.08 0.14 -0.04 2.98 2.93 1x58A4 TYR 52 HD2 -0.22 0.00 -0.09 -0.04 7.15 6.81 1x58A4 TYR 52 HE2 0.04 0.01 -0.06 -0.04 6.85 6.80 1x58A4 HIS 53 H 0.04 0.52 -0.07 -0.55 8.41 8.36 1x58A4 HIS 53 HA -0.07 -0.01 0.36 -0.75 4.63 4.16 1x58A4 HIS 53 HB2 -0.07 0.14 0.19 -0.04 3.26 3.49 1x58A4 HIS 53 HB3 -0.08 -0.00 -0.03 -0.04 3.20 3.04 1x58A4 HIS 53 HD2 0.00 -0.03 -0.03 -0.04 6.97 6.87 1x58A4 HIS 53 HE1 0.07 0.05 0.08 -0.04 7.75 7.91 1x58A4 ARG 54 H -0.14 0.48 -0.14 -0.55 8.46 8.11 1x58A4 ARG 54 HA -0.12 0.01 0.35 -0.75 4.34 3.83 1x58A4 ARG 54 HB2 -0.30 0.12 0.15 -0.04 1.90 1.83 1x58A4 ARG 54 HB3 -0.21 0.08 0.09 -0.04 1.80 1.72 1x58A4 ARG 54 HG2 -0.14 -0.00 -0.02 -0.04 1.67 1.47 1x58A4 ARG 54 HG3 -0.15 -0.00 0.06 -0.04 1.67 1.55 1x58A4 ARG 54 HD2 -0.17 -0.04 -0.01 -0.04 3.22 2.95 1x58A4 ARG 54 HD3 -0.36 -0.02 -0.01 -0.04 3.22 2.79 1x58A4 LEU 55 H -0.18 0.61 -0.08 -0.55 8.37 8.18 1x58A4 LEU 55 HA -0.06 0.01 0.44 -0.75 4.35 3.99 1x58A4 LEU 55 HB2 -0.20 0.06 0.24 -0.04 1.64 1.69 1x58A4 LEU 55 HB3 0.07 -0.04 0.00 -0.04 1.64 1.63 1x58A4 LEU 55 HG -0.14 0.06 0.02 -0.04 1.64 1.54 1x58A4 LEU 55 HD13 -0.07 -0.04 -0.07 -0.04 0.93 0.70 1x58A4 LEU 55 HD23 0.03 -0.00 0.01 -0.04 0.89 0.89 1x58A4 ILE 56 H -0.26 0.62 0.07 -0.55 8.25 8.13 1x58A4 ILE 56 HA -0.06 0.05 0.43 -0.75 4.18 3.85 1x58A4 ILE 56 HB -0.10 -0.04 0.13 -0.04 1.89 1.83 1x58A4 ILE 56 HG12 -0.30 0.18 0.07 -0.04 1.49 1.40 1x58A4 ILE 56 HG13 -0.05 -0.12 -0.08 -0.04 1.21 0.92 1x58A4 ILE 56 HG23 -0.47 0.01 0.03 -0.04 0.93 0.45 1x58A4 ILE 56 HD13 -0.11 -0.03 -0.03 -0.04 0.88 0.66 1x58A4 SER 57 H -0.07 0.25 -0.71 -0.55 8.46 7.38 1x58A4 SER 57 HA -0.05 0.08 0.29 -0.75 4.49 4.06 1x58A4 SER 57 HB2 -0.03 0.07 -0.02 -0.04 3.95 3.93 1x58A4 SER 57 HB3 -0.03 -0.15 0.15 -0.04 3.93 3.86 1x58A4 GLY 58 H 0.01 0.10 -0.31 -0.55 8.43 7.68 1x58A4 GLY 58 HA2 0.01 0.04 0.35 -0.51 4.01 3.90 1x58A4 GLY 58 HA3 0.07 -0.03 0.22 -0.51 4.01 3.77 1x58A4 PRO 59 HA -0.04 0.10 0.44 -0.51 4.44 4.43 1x58A4 PRO 59 HB2 -0.02 -0.03 0.06 -0.04 2.28 2.25 1x58A4 PRO 59 HB3 -0.02 0.04 0.11 -0.04 2.02 2.11 1x58A4 PRO 59 HG2 0.01 0.05 -0.03 -0.04 2.03 2.01 1x58A4 PRO 59 HG3 0.00 0.02 0.05 -0.04 2.03 2.06 1x58A4 PRO 59 HD2 0.03 0.08 0.17 -0.04 3.68 3.92 1x58A4 PRO 59 HD3 0.00 0.16 0.16 -0.04 3.65 3.93 1x58A4 SER 60 H -0.05 0.09 0.09 -0.55 8.46 8.04 1x58A4 SER 60 HA -0.08 -0.03 0.33 -0.75 4.49 3.96 1x58A4 SER 60 HB2 -0.03 0.06 -0.13 -0.04 3.95 3.80 1x58A4 SER 60 HB3 -0.04 0.03 0.01 -0.04 3.93 3.89 1x58A4 SER 61 H -0.20 0.07 0.02 -0.55 8.46 7.81 1x58A4 SER 61 HA -1.04 0.15 0.37 -0.75 4.49 3.21 1x58A4 SER 61 HB2 -0.33 0.10 0.04 -0.04 3.95 3.72 1x58A4 SER 61 HB3 -0.14 -0.12 0.08 -0.04 3.93 3.70 1x58A4 GLY 62 H -0.08 0.06 -0.21 -0.55 8.43 7.65 1x58A4 GLY 62 HA2 -0.02 0.12 0.07 -0.51 4.01 3.68 1x58A4 GLY 62 HA3 -0.01 0.10 0.23 -0.51 4.01 3.82