============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TRP 4 1.040 -9.907 7.479 -5.917 -99.200 -91.000 TRP6 4 1.020 -8.368 6.585 -7.520 -99.200 -91.000 PHE 7 1.000 -4.851 3.402 0.337 -99.200 -91.000 HIS 11 0.900 -0.906 3.145 1.728 -99.200 -91.000 PHE 29 1.000 6.513 7.556 -0.286 -99.200 -91.000 PHE 37 1.000 5.358 2.768 -2.229 -99.200 -91.000 TYR 39 0.840 5.426 -4.960 -5.532 -99.200 -91.000 PHE 64 1.000 -4.667 -8.063 -4.768 -99.200 -91.000 TYR 65 0.840 2.174 -11.355 -5.900 -99.200 -91.000 HIS 77 0.900 21.411 0.203 5.173 -99.200 -91.000 TYR 78 0.840 14.582 4.135 6.358 -99.200 -91.000 HIS 98 0.900 -7.760 8.045 5.526 -99.200 -91.000 PHE 99 1.000 -2.878 -1.085 5.213 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m58A12 MET 1 HA -0.01 -0.06 0.19 -0.75 4.52 3.88 1m58A12 MET 1 HB2 -0.03 -0.03 0.01 -0.04 2.15 2.06 1m58A12 MET 1 HB3 -0.02 0.03 -0.18 -0.04 2.03 1.82 1m58A12 MET 1 HG2 -0.01 0.01 -0.01 -0.04 2.63 2.58 1m58A12 MET 1 HG3 -0.01 -0.01 0.04 -0.04 2.56 2.54 1m58A12 MET 1 HE3 -0.01 0.00 0.02 -0.04 2.10 2.07 1m58A12 GLN 2 H -0.00 0.09 0.06 -0.55 8.47 8.07 1m58A12 GLN 2 HA -0.01 0.04 0.53 -0.75 4.36 4.17 1m58A12 GLN 2 HB2 0.04 -0.04 0.20 -0.04 2.15 2.30 1m58A12 GLN 2 HB3 0.06 0.04 0.03 -0.04 2.02 2.12 1m58A12 GLN 2 HG2 0.10 0.02 0.03 -0.04 2.40 2.52 1m58A12 GLN 2 HG3 0.04 0.04 0.03 -0.04 2.39 2.45 1m58A12 GLN 2 HE21 0.06 0.01 0.02 -0.04 6.97 7.03 1m58A12 GLN 2 HE22 0.03 -0.01 0.02 -0.04 7.69 7.70 1m58A12 ASN 3 H -0.07 0.16 0.31 -0.55 8.53 8.39 1m58A12 ASN 3 HA -0.05 0.26 0.84 -0.75 4.76 5.05 1m58A12 ASN 3 HB2 -0.14 0.21 0.00 -0.04 2.88 2.92 1m58A12 ASN 3 HB3 -0.35 -0.23 0.08 -0.04 2.79 2.25 1m58A12 ASN 3 HD21 -0.05 0.06 -0.08 -0.04 7.03 6.93 1m58A12 ASN 3 HD22 0.01 0.02 0.01 -0.04 7.74 7.75 1m58A12 TRP 4 H 0.04 0.24 0.15 -0.55 7.97 7.85 1m58A12 TRP 4 HA 0.01 0.17 0.52 -0.75 4.62 4.57 1m58A12 TRP 4 HB2 -0.00 0.19 -0.01 -0.04 3.23 3.37 1m58A12 TRP 4 HB3 -0.06 0.10 -0.07 -0.04 3.23 3.16 1m58A12 TRP 4 HD1 -0.03 0.07 0.07 -0.04 7.22 7.30 1m58A12 TRP 4 HE1 -0.00 0.02 0.02 -0.04 10.20 10.20 1m58A12 TRP 4 HE3 0.08 -0.03 -0.33 -0.04 7.59 7.26 1m58A12 TRP 4 HZ2 0.01 0.01 -0.01 -0.04 7.44 7.42 1m58A12 TRP 4 HZ3 0.05 -0.02 -0.03 -0.04 7.13 7.09 1m58A12 TRP 4 HH2 0.03 -0.01 -0.01 -0.04 7.19 7.15 1m58A12 GLU 5 H -1.20 0.08 -0.20 -0.55 8.60 6.73 1m58A12 GLU 5 HA -1.09 0.08 0.39 -0.75 4.29 2.92 1m58A12 GLU 5 HB2 -0.84 -0.04 0.10 -0.04 2.09 1.28 1m58A12 GLU 5 HB3 -0.47 0.07 -0.06 -0.04 1.99 1.50 1m58A12 GLU 5 HG2 -2.44 -0.01 0.04 -0.04 2.34 -0.12 1m58A12 GLU 5 HG3 -0.71 0.03 0.03 -0.04 2.34 1.65 1m58A12 THR 6 H -0.22 0.12 -0.35 -0.55 8.28 7.28 1m58A12 THR 6 HA -0.07 0.06 0.45 -0.75 4.39 4.08 1m58A12 THR 6 HB -0.00 0.19 0.15 -0.04 4.32 4.61 1m58A12 THR 6 HG23 -0.00 0.01 0.03 -0.04 1.22 1.21 1m58A12 PHE 7 H 0.15 0.20 -0.29 -0.55 8.34 7.84 1m58A12 PHE 7 HA -0.11 0.05 0.42 -0.75 4.62 4.22 1m58A12 PHE 7 HB2 0.03 0.05 0.25 -0.04 3.15 3.44 1m58A12 PHE 7 HB3 0.15 0.14 0.29 -0.04 3.06 3.60 1m58A12 PHE 7 HD2 -0.06 0.07 -0.09 -0.04 7.28 7.16 1m58A12 PHE 7 HE2 -0.04 -0.07 -0.21 -0.04 7.38 7.01 1m58A12 PHE 7 HZ 0.38 -0.03 -0.25 -0.04 7.32 7.38 1m58A12 GLN 8 H 0.34 0.58 0.05 -0.55 8.47 8.90 1m58A12 GLN 8 HA 0.07 -0.10 0.39 -0.75 4.36 3.96 1m58A12 GLN 8 HB2 0.49 0.06 0.13 -0.04 2.15 2.79 1m58A12 GLN 8 HB3 0.22 0.06 -0.03 -0.04 2.02 2.23 1m58A12 GLN 8 HG2 0.17 0.05 -0.04 -0.04 2.40 2.54 1m58A12 GLN 8 HG3 0.20 -0.03 0.00 -0.04 2.39 2.53 1m58A12 GLN 8 HE21 0.28 0.06 0.01 -0.04 6.97 7.28 1m58A12 GLN 8 HE22 0.14 -0.08 0.05 -0.04 7.69 7.76 1m58A12 LYS 9 H 0.04 0.27 -0.56 -0.55 8.42 7.61 1m58A12 LYS 9 HA 0.08 -0.01 0.42 -0.75 4.32 4.06 1m58A12 LYS 9 HB2 -0.01 0.11 0.24 -0.04 1.87 2.16 1m58A12 LYS 9 HB3 -0.00 -0.03 -0.01 -0.04 1.79 1.70 1m58A12 LYS 9 HG2 0.00 -0.06 0.05 -0.04 1.46 1.41 1m58A12 LYS 9 HG3 -0.06 0.18 0.05 -0.04 1.46 1.58 1m58A12 LYS 9 HD2 -0.07 -0.04 -0.04 -0.04 1.69 1.50 1m58A12 LYS 9 HD3 -0.04 0.01 -0.00 -0.04 1.68 1.60 1m58A12 LYS 9 HE2 -0.04 -0.03 -0.01 -0.04 2.99 2.87 1m58A12 LYS 9 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.92 1m58A12 LYS 10 H 0.03 0.46 0.04 -0.55 8.42 8.40 1m58A12 LYS 10 HA 0.34 0.03 0.53 -0.75 4.32 4.48 1m58A12 LYS 10 HB2 0.13 0.04 0.08 -0.04 1.87 2.08 1m58A12 LYS 10 HB3 0.32 -0.05 0.09 -0.04 1.79 2.11 1m58A12 LYS 10 HG2 -0.06 0.01 0.03 -0.04 1.46 1.41 1m58A12 LYS 10 HG3 0.00 -0.07 0.05 -0.04 1.46 1.40 1m58A12 LYS 10 HD2 0.03 0.10 0.05 -0.04 1.69 1.83 1m58A12 LYS 10 HD3 0.09 -0.04 0.04 -0.04 1.68 1.73 1m58A12 LYS 10 HE2 -0.05 0.09 0.06 -0.04 2.99 3.05 1m58A12 LYS 10 HE3 -0.04 -0.06 0.04 -0.04 2.99 2.89 1m58A12 HIS 11 H -0.05 0.43 -0.16 -0.55 8.41 8.09 1m58A12 HIS 11 HA -0.58 0.27 0.90 -0.75 4.63 4.47 1m58A12 HIS 11 HB2 -0.89 0.14 0.02 -0.04 3.26 2.49 1m58A12 HIS 11 HB3 -0.51 -0.11 -0.10 -0.04 3.20 2.44 1m58A12 HIS 11 HD2 -0.33 -0.07 -0.42 -0.04 6.97 6.10 1m58A12 HIS 11 HE1 0.01 -0.08 -0.01 -0.04 7.75 7.63 1m58A12 LEU 12 H 0.02 0.10 0.15 -0.55 8.37 8.09 1m58A12 LEU 12 HA 0.11 0.02 0.73 -0.75 4.35 4.46 1m58A12 LEU 12 HB2 0.10 -0.07 0.18 -0.04 1.64 1.80 1m58A12 LEU 12 HB3 0.12 0.05 -0.06 -0.04 1.64 1.71 1m58A12 LEU 12 HG 0.04 -0.03 -0.17 -0.04 1.64 1.44 1m58A12 LEU 12 HD13 0.03 -0.02 -0.23 -0.04 0.93 0.67 1m58A12 LEU 12 HD23 0.04 -0.01 -0.21 -0.04 0.89 0.66 1m58A12 THR 13 H 0.18 0.44 0.41 -0.55 8.28 8.77 1m58A12 THR 13 HA 0.13 0.20 0.85 -0.75 4.39 4.82 1m58A12 THR 13 HB 0.18 -0.00 0.09 -0.04 4.32 4.55 1m58A12 THR 13 HG23 -0.08 -0.05 0.12 -0.04 1.22 1.17 1m58A12 ASP 14 H 0.06 0.17 0.15 -0.55 8.40 8.23 1m58A12 ASP 14 HA 0.09 0.20 0.85 -0.75 4.63 5.02 1m58A12 ASP 14 HB2 0.04 -0.02 0.20 -0.04 2.71 2.88 1m58A12 ASP 14 HB3 0.06 0.05 0.02 -0.04 2.70 2.79 1m58A12 THR 15 H 0.07 0.22 -0.15 -0.55 8.28 7.87 1m58A12 THR 15 HA -0.08 0.15 0.78 -0.75 4.39 4.49 1m58A12 THR 15 HB -0.06 -0.09 -0.04 -0.04 4.32 4.08 1m58A12 THR 15 HG23 -0.02 0.01 -0.21 -0.04 1.22 0.96 1m58A12 ARG 16 H -0.24 0.21 0.08 -0.55 8.46 7.96 1m58A12 ARG 16 HA -1.63 0.18 0.56 -0.75 4.34 2.70 1m58A12 ARG 16 HB2 -0.40 -0.01 0.05 -0.04 1.90 1.50 1m58A12 ARG 16 HB3 -0.32 0.04 -0.01 -0.04 1.80 1.47 1m58A12 ARG 16 HG2 -0.49 0.02 0.08 -0.04 1.67 1.24 1m58A12 ARG 16 HG3 -1.30 0.01 -0.00 -0.04 1.67 0.34 1m58A12 ARG 16 HD2 -0.28 0.01 -0.01 -0.04 3.22 2.90 1m58A12 ARG 16 HD3 -0.41 0.00 -0.02 -0.04 3.22 2.75 1m58A12 ASP 17 H -0.14 0.00 -0.38 -0.55 8.40 7.34 1m58A12 ASP 17 HA -0.05 0.26 0.76 -0.75 4.63 4.84 1m58A12 ASP 17 HB2 -0.07 -0.08 -0.00 -0.04 2.71 2.51 1m58A12 ASP 17 HB3 -0.04 -0.01 0.07 -0.04 2.70 2.68 1m58A12 VAL 18 H 0.03 0.13 -0.51 -0.55 8.24 7.34 1m58A12 VAL 18 HA -0.06 -0.05 0.30 -0.75 4.13 3.57 1m58A12 VAL 18 HB 0.06 0.01 -0.08 -0.04 2.12 2.07 1m58A12 VAL 18 HG13 -0.30 -0.02 -0.05 -0.04 0.97 0.55 1m58A12 VAL 18 HG23 0.00 0.01 -0.00 -0.04 0.95 0.92 1m58A12 LYS 19 H -0.05 0.06 0.13 -0.55 8.42 8.00 1m58A12 LYS 19 HA -0.01 0.27 0.76 -0.75 4.32 4.60 1m58A12 LYS 19 HB2 -0.00 -0.08 0.06 -0.04 1.87 1.80 1m58A12 LYS 19 HB3 0.00 -0.23 0.18 -0.04 1.79 1.70 1m58A12 LYS 19 HG2 -0.00 0.02 -0.00 -0.04 1.46 1.43 1m58A12 LYS 19 HG3 -0.01 0.25 -0.31 -0.04 1.46 1.34 1m58A12 LYS 19 HD2 -0.00 -0.12 0.01 -0.04 1.69 1.54 1m58A12 LYS 19 HD3 -0.01 0.06 -0.01 -0.04 1.68 1.68 1m58A12 LYS 19 HE2 -0.02 -0.08 0.02 -0.04 2.99 2.86 1m58A12 LYS 19 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1m58A12 CYS 20 H 0.01 0.01 0.15 -0.55 8.50 8.12 1m58A12 CYS 20 HA 0.03 0.24 0.82 -0.75 4.58 4.91 1m58A12 CYS 20 HB2 0.03 -0.01 -0.09 -0.04 2.97 2.86 1m58A12 CYS 20 HB3 0.12 0.06 -0.10 -0.04 2.97 3.00 1m58A12 ASP 21 H 0.02 -0.02 0.18 -0.55 8.40 8.03 1m58A12 ASP 21 HA 0.03 0.36 0.55 -0.75 4.63 4.82 1m58A12 ASP 21 HB2 -0.01 0.02 0.24 -0.04 2.71 2.92 1m58A12 ASP 21 HB3 0.02 -0.17 0.21 -0.04 2.70 2.72 1m58A12 ALA 22 H 0.03 0.06 0.07 -0.55 8.40 8.00 1m58A12 ALA 22 HA 0.04 0.17 0.48 -0.75 4.34 4.27 1m58A12 ALA 22 HB3 0.02 0.02 0.04 -0.04 1.41 1.44 1m58A12 GLU 23 H 0.04 -0.08 -0.34 -0.55 8.60 7.68 1m58A12 GLU 23 HA 0.05 0.09 0.33 -0.75 4.29 4.01 1m58A12 GLU 23 HB2 0.00 -0.25 -0.16 -0.04 2.09 1.64 1m58A12 GLU 23 HB3 0.02 0.25 -0.21 -0.04 1.99 2.02 1m58A12 GLU 23 HG2 -0.01 -0.01 0.01 -0.04 2.34 2.29 1m58A12 GLU 23 HG3 -0.09 -0.18 0.04 -0.04 2.34 2.07 1m58A12 MET 24 H 0.09 0.14 -0.38 -0.55 8.47 7.78 1m58A12 MET 24 HA 0.24 0.07 0.37 -0.75 4.52 4.44 1m58A12 MET 24 HB2 0.06 0.01 0.16 -0.04 2.15 2.33 1m58A12 MET 24 HB3 0.17 0.10 0.01 -0.04 2.03 2.28 1m58A12 MET 24 HG2 -0.00 0.18 -0.17 -0.04 2.63 2.60 1m58A12 MET 24 HG3 0.03 -0.18 0.06 -0.04 2.56 2.43 1m58A12 MET 24 HE3 -0.79 -0.02 -0.06 -0.04 2.10 1.19 1m58A12 LYS 25 H 0.11 0.22 -0.57 -0.55 8.42 7.63 1m58A12 LYS 25 HA 0.11 0.00 0.30 -0.75 4.32 3.98 1m58A12 LYS 25 HB2 0.07 0.27 0.20 -0.04 1.87 2.36 1m58A12 LYS 25 HB3 0.06 0.09 0.07 -0.04 1.79 1.96 1m58A12 LYS 25 HG2 0.04 -0.06 -0.02 -0.04 1.46 1.38 1m58A12 LYS 25 HG3 0.05 -0.04 0.02 -0.04 1.46 1.45 1m58A12 LYS 25 HD2 0.06 0.05 0.01 -0.04 1.69 1.77 1m58A12 LYS 25 HD3 0.03 -0.05 -0.00 -0.04 1.68 1.62 1m58A12 LYS 25 HE2 0.03 -0.04 -0.02 -0.04 2.99 2.92 1m58A12 LYS 25 HE3 0.05 0.00 -0.02 -0.04 2.99 2.97 1m58A12 LYS 26 H 0.13 0.34 -0.63 -0.55 8.42 7.70 1m58A12 LYS 26 HA 0.04 -0.02 0.37 -0.75 4.32 3.96 1m58A12 LYS 26 HB2 0.14 0.29 0.15 -0.04 1.87 2.41 1m58A12 LYS 26 HB3 0.01 -0.19 0.05 -0.04 1.79 1.62 1m58A12 LYS 26 HG2 0.02 -0.07 0.08 -0.04 1.46 1.45 1m58A12 LYS 26 HG3 0.05 0.07 0.10 -0.04 1.46 1.64 1m58A12 LYS 26 HD2 0.07 0.02 0.13 -0.04 1.69 1.88 1m58A12 LYS 26 HD3 0.08 -0.00 0.06 -0.04 1.68 1.78 1m58A12 LYS 26 HE2 0.02 -0.02 0.01 -0.04 2.99 2.95 1m58A12 LYS 26 HE3 0.02 -0.03 0.01 -0.04 2.99 2.94 1m58A12 ALA 27 H 0.01 0.13 0.21 -0.55 8.40 8.20 1m58A12 ALA 27 HA 0.02 0.12 0.40 -0.75 4.34 4.12 1m58A12 ALA 27 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 1m58A12 LEU 28 H -0.08 -0.03 -0.50 -0.55 8.37 7.22 1m58A12 LEU 28 HA -0.21 0.04 0.33 -0.75 4.35 3.76 1m58A12 LEU 28 HB2 -0.21 -0.08 0.05 -0.04 1.64 1.36 1m58A12 LEU 28 HB3 -0.55 0.04 -0.05 -0.04 1.64 1.04 1m58A12 LEU 28 HG -0.56 0.05 0.07 -0.04 1.64 1.15 1m58A12 LEU 28 HD13 -0.16 -0.02 -0.00 -0.04 0.93 0.71 1m58A12 LEU 28 HD23 -0.67 0.01 -0.10 -0.04 0.89 0.09 1m58A12 PHE 29 H -0.01 0.39 -0.35 -0.55 8.34 7.81 1m58A12 PHE 29 HA 0.01 0.16 0.85 -0.75 4.62 4.88 1m58A12 PHE 29 HB2 0.05 0.25 0.18 -0.04 3.15 3.59 1m58A12 PHE 29 HB3 0.02 -0.19 0.04 -0.04 3.06 2.88 1m58A12 PHE 29 HD2 0.05 0.03 0.01 -0.04 7.28 7.34 1m58A12 PHE 29 HE2 0.18 -0.02 -0.02 -0.04 7.38 7.48 1m58A12 PHE 29 HZ 0.05 0.13 0.07 -0.04 7.32 7.53 1m58A12 ASP 30 H 0.14 0.77 0.12 -0.55 8.40 8.88 1m58A12 ASP 30 HA 0.08 0.04 0.21 -0.75 4.63 4.21 1m58A12 ASP 30 HB2 0.06 0.03 -0.39 -0.04 2.71 2.37 1m58A12 ASP 30 HB3 0.07 0.05 0.23 -0.04 2.70 3.01 1m58A12 CYS 31 H 0.17 0.72 -0.10 -0.55 8.50 8.75 1m58A12 CYS 31 HA 0.20 -0.09 -0.14 -0.75 4.58 3.79 1m58A12 CYS 31 HB2 0.11 -0.05 -0.49 -0.04 2.97 2.50 1m58A12 CYS 31 HB3 0.18 0.02 0.14 -0.04 2.97 3.27 1m58A12 LYS 32 H 0.10 0.03 -0.31 -0.55 8.42 7.68 1m58A12 LYS 32 HA 0.00 0.05 0.29 -0.75 4.32 3.91 1m58A12 LYS 32 HB2 -0.11 -0.07 0.00 -0.04 1.87 1.65 1m58A12 LYS 32 HB3 -0.16 0.03 -0.19 -0.04 1.79 1.43 1m58A12 LYS 32 HG2 0.11 0.36 0.05 -0.04 1.46 1.93 1m58A12 LYS 32 HG3 0.14 -0.02 0.07 -0.04 1.46 1.61 1m58A12 LYS 32 HD2 -0.03 -0.17 0.10 -0.04 1.69 1.54 1m58A12 LYS 32 HD3 0.03 0.02 0.05 -0.04 1.68 1.74 1m58A12 LYS 32 HE2 0.03 0.01 0.07 -0.04 2.99 3.06 1m58A12 LYS 32 HE3 -0.07 0.17 0.11 -0.04 2.99 3.16 1m58A12 GLN 33 H -0.08 0.12 0.16 -0.55 8.47 8.12 1m58A12 GLN 33 HA -0.53 0.08 0.35 -0.75 4.36 3.50 1m58A12 GLN 33 HB2 -0.07 -0.05 0.06 -0.04 2.15 2.04 1m58A12 GLN 33 HB3 -0.01 0.05 0.15 -0.04 2.02 2.16 1m58A12 GLN 33 HG2 -0.08 -0.03 0.18 -0.04 2.40 2.43 1m58A12 GLN 33 HG3 -0.11 0.02 -0.00 -0.04 2.39 2.27 1m58A12 GLN 33 HE21 -0.04 -0.01 -0.01 -0.04 6.97 6.87 1m58A12 GLN 33 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.65 1m58A12 LYS 34 H -0.19 0.12 -0.10 -0.55 8.42 7.69 1m58A12 LYS 34 HA -0.26 0.28 0.85 -0.75 4.32 4.42 1m58A12 LYS 34 HB2 -0.13 -0.04 0.06 -0.04 1.87 1.71 1m58A12 LYS 34 HB3 -0.16 0.03 -0.03 -0.04 1.79 1.59 1m58A12 LYS 34 HG2 -0.15 -0.06 0.15 -0.04 1.46 1.36 1m58A12 LYS 34 HG3 -0.12 -0.05 -0.24 -0.04 1.46 1.01 1m58A12 LYS 34 HD2 -0.07 -0.00 -0.02 -0.04 1.69 1.56 1m58A12 LYS 34 HD3 -0.09 0.02 -0.02 -0.04 1.68 1.55 1m58A12 LYS 34 HE2 -0.05 0.00 -0.02 -0.04 2.99 2.88 1m58A12 LYS 34 HE3 -0.08 -0.04 0.03 -0.04 2.99 2.87 1m58A12 ASN 35 H -0.26 0.61 0.22 -0.55 8.53 8.54 1m58A12 ASN 35 HA -0.36 0.07 0.61 -0.75 4.76 4.33 1m58A12 ASN 35 HB2 -0.43 -0.04 -0.25 -0.04 2.88 2.13 1m58A12 ASN 35 HB3 -0.57 0.01 -0.06 -0.04 2.79 2.13 1m58A12 ASN 35 HD21 -0.98 0.14 -0.02 -0.04 7.03 6.12 1m58A12 ASN 35 HD22 -0.29 -0.01 0.03 -0.04 7.74 7.43 1m58A12 THR 36 H -0.57 0.19 0.10 -0.55 8.28 7.45 1m58A12 THR 36 HA -0.32 0.03 0.91 -0.75 4.39 4.25 1m58A12 THR 36 HB -0.79 0.01 0.11 -0.04 4.32 3.61 1m58A12 THR 36 HG23 -0.34 0.02 -0.15 -0.04 1.22 0.72 1m58A12 PHE 37 H -0.15 0.22 0.41 -0.55 8.34 8.27 1m58A12 PHE 37 HA -0.26 0.38 0.95 -0.75 4.62 4.94 1m58A12 PHE 37 HB2 -0.20 -0.00 0.18 -0.04 3.15 3.09 1m58A12 PHE 37 HB3 -0.19 -0.12 0.04 -0.04 3.06 2.75 1m58A12 PHE 37 HD2 -0.15 0.00 -0.14 -0.04 7.28 6.95 1m58A12 PHE 37 HE2 -0.16 0.05 -0.22 -0.04 7.38 7.00 1m58A12 PHE 37 HZ 0.54 -0.07 -0.02 -0.04 7.32 7.73 1m58A12 ILE 38 H 0.12 0.67 0.45 -0.55 8.25 8.95 1m58A12 ILE 38 HA -0.24 0.06 0.96 -0.75 4.18 4.20 1m58A12 ILE 38 HB -0.00 -0.07 -0.12 -0.04 1.89 1.66 1m58A12 ILE 38 HG12 -0.06 0.03 -0.25 -0.04 1.49 1.18 1m58A12 ILE 38 HG13 -0.14 0.08 -0.63 -0.04 1.21 0.48 1m58A12 ILE 38 HG23 0.01 0.07 -0.04 -0.04 0.93 0.92 1m58A12 ILE 38 HD13 0.08 -0.03 -0.21 -0.04 0.88 0.68 1m58A12 TYR 39 H 0.02 0.51 0.22 -0.55 8.29 8.50 1m58A12 TYR 39 HA 0.10 0.22 0.95 -0.75 4.56 5.07 1m58A12 TYR 39 HB2 0.28 -0.03 0.20 -0.04 3.06 3.46 1m58A12 TYR 39 HB3 0.14 -0.04 -0.03 -0.04 2.98 3.02 1m58A12 TYR 39 HD2 0.11 0.00 -0.13 -0.04 7.15 7.09 1m58A12 TYR 39 HE2 -0.01 0.03 -0.04 -0.04 6.85 6.79 1m58A12 ALA 40 H 0.19 0.51 0.26 -0.55 8.40 8.82 1m58A12 ALA 40 HA 0.18 0.00 0.43 -0.75 4.34 4.19 1m58A12 ALA 40 HB3 -0.08 0.03 -0.04 -0.04 1.41 1.27 1m58A12 ARG 41 H 0.08 0.06 0.16 -0.55 8.46 8.21 1m58A12 ARG 41 HA 0.08 0.29 0.77 -0.75 4.34 4.72 1m58A12 ARG 41 HB2 0.07 -0.02 0.14 -0.04 1.90 2.06 1m58A12 ARG 41 HB3 0.05 -0.16 0.14 -0.04 1.80 1.79 1m58A12 ARG 41 HG2 0.06 0.07 0.09 -0.04 1.67 1.85 1m58A12 ARG 41 HG3 0.08 0.03 -0.07 -0.04 1.67 1.66 1m58A12 ARG 41 HD2 0.06 0.04 0.01 -0.04 3.22 3.29 1m58A12 ARG 41 HD3 0.06 -0.04 0.03 -0.04 3.22 3.22 1m58A12 PRO 42 HA 0.04 0.17 0.47 -0.51 4.44 4.61 1m58A12 PRO 42 HB2 0.02 0.06 0.01 -0.04 2.28 2.34 1m58A12 PRO 42 HB3 0.16 0.10 0.10 -0.04 2.02 2.35 1m58A12 PRO 42 HG2 0.06 0.03 0.10 -0.04 2.03 2.18 1m58A12 PRO 42 HG3 0.11 0.12 0.09 -0.04 2.03 2.31 1m58A12 PRO 42 HD2 0.06 0.05 0.25 -0.04 3.68 4.01 1m58A12 PRO 42 HD3 0.08 0.25 0.22 -0.04 3.65 4.17 1m58A12 GLY 43 H 0.02 0.16 -0.06 -0.55 8.43 8.01 1m58A12 GLY 43 HA2 -0.04 0.15 0.46 -0.51 4.01 4.07 1m58A12 GLY 43 HA3 0.00 0.09 0.28 -0.51 4.01 3.87 1m58A12 ARG 44 H 0.02 0.04 -0.42 -0.55 8.46 7.55 1m58A12 ARG 44 HA 0.06 0.09 0.41 -0.75 4.34 4.14 1m58A12 ARG 44 HB2 0.04 -0.11 0.13 -0.04 1.90 1.92 1m58A12 ARG 44 HB3 -0.07 0.10 -0.05 -0.04 1.80 1.74 1m58A12 ARG 44 HG2 0.36 0.05 0.04 -0.04 1.67 2.08 1m58A12 ARG 44 HG3 0.13 0.00 0.02 -0.04 1.67 1.79 1m58A12 ARG 44 HD2 0.13 -0.05 0.06 -0.04 3.22 3.31 1m58A12 ARG 44 HD3 0.25 -0.02 0.10 -0.04 3.22 3.51 1m58A12 VAL 45 H -0.05 0.19 -0.45 -0.55 8.24 7.39 1m58A12 VAL 45 HA -0.08 0.05 0.36 -0.75 4.13 3.70 1m58A12 VAL 45 HB -0.12 0.19 0.14 -0.04 2.12 2.29 1m58A12 VAL 45 HG13 -0.03 0.00 -0.05 -0.04 0.97 0.85 1m58A12 VAL 45 HG23 0.01 0.04 0.02 -0.04 0.95 0.99 1m58A12 GLN 46 H -0.10 0.31 -0.23 -0.55 8.47 7.92 1m58A12 GLN 46 HA -0.13 0.17 0.33 -0.75 4.36 3.97 1m58A12 GLN 46 HB2 -0.07 0.14 0.19 -0.04 2.15 2.36 1m58A12 GLN 46 HB3 -0.08 -0.02 0.02 -0.04 2.02 1.89 1m58A12 GLN 46 HG2 -0.21 0.14 0.09 -0.04 2.40 2.38 1m58A12 GLN 46 HG3 -0.20 0.09 0.12 -0.04 2.39 2.35 1m58A12 GLN 46 HE21 -0.14 0.07 0.02 -0.04 6.97 6.87 1m58A12 GLN 46 HE22 -0.08 -0.05 -0.00 -0.04 7.69 7.52 1m58A12 ALA 47 H -0.02 0.35 -0.33 -0.55 8.40 7.85 1m58A12 ALA 47 HA -0.01 0.03 0.36 -0.75 4.34 3.98 1m58A12 ALA 47 HB3 0.04 0.02 0.08 -0.04 1.41 1.51 1m58A12 LEU 48 H -0.01 0.34 -0.45 -0.55 8.37 7.70 1m58A12 LEU 48 HA 0.02 0.06 0.61 -0.75 4.35 4.29 1m58A12 LEU 48 HB2 -0.02 0.11 -0.01 -0.04 1.64 1.68 1m58A12 LEU 48 HB3 0.02 -0.10 0.03 -0.04 1.64 1.55 1m58A12 LEU 48 HG 0.05 0.22 0.05 -0.04 1.64 1.92 1m58A12 LEU 48 HD13 -0.12 -0.03 -0.05 -0.04 0.93 0.70 1m58A12 LEU 48 HD23 0.21 -0.03 -0.03 -0.04 0.89 1.00 1m58A12 CYS 49 H -0.05 0.39 -0.22 -0.55 8.50 8.06 1m58A12 CYS 49 HA -0.06 0.10 0.77 -0.75 4.58 4.64 1m58A12 CYS 49 HB2 -0.09 0.00 -0.16 -0.04 2.97 2.68 1m58A12 CYS 49 HB3 -0.12 0.17 -0.21 -0.04 2.97 2.76 1m58A12 LYS 50 H -0.04 0.30 -0.24 -0.55 8.42 7.88 1m58A12 LYS 50 HA -0.06 0.09 0.74 -0.75 4.32 4.33 1m58A12 LYS 50 HB2 -0.04 0.11 0.14 -0.04 1.87 2.04 1m58A12 LYS 50 HB3 -0.04 -0.08 0.20 -0.04 1.79 1.83 1m58A12 LYS 50 HG2 -0.08 0.03 0.01 -0.04 1.46 1.38 1m58A12 LYS 50 HG3 -0.06 -0.13 -0.08 -0.04 1.46 1.16 1m58A12 LYS 50 HD2 -0.06 -0.00 0.06 -0.04 1.69 1.65 1m58A12 LYS 50 HD3 -0.08 0.00 0.03 -0.04 1.68 1.59 1m58A12 LYS 50 HE2 -0.04 -0.01 0.01 -0.04 2.99 2.91 1m58A12 LYS 50 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.90 1m58A12 ASN 51 H -0.04 0.12 -0.67 -0.55 8.53 7.39 1m58A12 ASN 51 HA -0.03 0.19 0.79 -0.75 4.76 4.97 1m58A12 ASN 51 HB2 -0.02 -0.02 -0.01 -0.04 2.88 2.79 1m58A12 ASN 51 HB3 -0.02 0.06 -0.18 -0.04 2.79 2.60 1m58A12 ASN 51 HD21 -0.04 -0.15 -0.45 -0.04 7.03 6.35 1m58A12 ASN 51 HD22 -0.04 0.08 -0.07 -0.04 7.74 7.67 1m58A12 ILE 52 H -0.04 0.11 0.04 -0.55 8.25 7.80 1m58A12 ILE 52 HA -0.03 0.17 0.81 -0.75 4.18 4.38 1m58A12 ILE 52 HB -0.04 -0.00 -0.13 -0.04 1.89 1.68 1m58A12 ILE 52 HG12 -0.03 0.04 -0.13 -0.04 1.49 1.33 1m58A12 ILE 52 HG13 -0.03 -0.08 -0.75 -0.04 1.21 0.30 1m58A12 ILE 52 HG23 -0.03 0.04 -0.17 -0.04 0.93 0.73 1m58A12 ILE 52 HD13 -0.03 0.00 -0.18 -0.04 0.88 0.63 1m58A12 ILE 53 H -0.03 0.07 0.15 -0.55 8.25 7.88 1m58A12 ILE 53 HA -0.04 -0.04 0.98 -0.75 4.18 4.33 1m58A12 ILE 53 HB -0.02 -0.01 0.12 -0.04 1.89 1.94 1m58A12 ILE 53 HG12 -0.03 0.04 -0.10 -0.04 1.49 1.35 1m58A12 ILE 53 HG13 -0.03 -0.03 -0.29 -0.04 1.21 0.82 1m58A12 ILE 53 HG23 -0.02 -0.00 0.02 -0.04 0.93 0.88 1m58A12 ILE 53 HD13 -0.02 0.02 -0.04 -0.04 0.88 0.80 1m58A12 VAL 54 H -0.02 -0.06 0.13 -0.55 8.24 7.74 1m58A12 VAL 54 HA -0.02 0.11 0.49 -0.75 4.13 3.96 1m58A12 VAL 54 HB -0.02 -0.01 0.17 -0.04 2.12 2.23 1m58A12 VAL 54 HG13 -0.01 0.01 0.06 -0.04 0.97 0.98 1m58A12 VAL 54 HG23 -0.02 0.01 -0.08 -0.04 0.95 0.81 1m58A12 SER 55 H -0.02 0.07 0.15 -0.55 8.46 8.11 1m58A12 SER 55 HA -0.04 0.30 0.60 -0.75 4.49 4.60 1m58A12 SER 55 HB2 -0.02 0.03 0.04 -0.04 3.95 3.96 1m58A12 SER 55 HB3 -0.02 -0.01 0.14 -0.04 3.93 4.00 1m58A12 LYS 56 H -0.05 0.54 0.33 -0.55 8.42 8.69 1m58A12 LYS 56 HA -0.03 0.10 0.55 -0.75 4.32 4.19 1m58A12 LYS 56 HB2 -0.04 -0.00 -0.23 -0.04 1.87 1.56 1m58A12 LYS 56 HB3 -0.03 0.02 -0.03 -0.04 1.79 1.71 1m58A12 LYS 56 HG2 -0.02 0.09 0.16 -0.04 1.46 1.64 1m58A12 LYS 56 HG3 -0.03 -0.07 -0.38 -0.04 1.46 0.94 1m58A12 LYS 56 HD2 -0.02 -0.06 -0.08 -0.04 1.69 1.49 1m58A12 LYS 56 HD3 -0.02 0.03 -0.01 -0.04 1.68 1.63 1m58A12 LYS 56 HE2 -0.02 0.01 0.00 -0.04 2.99 2.94 1m58A12 LYS 56 HE3 -0.02 0.03 0.02 -0.04 2.99 2.98 1m58A12 ASN 57 H -0.04 0.19 0.15 -0.55 8.53 8.29 1m58A12 ASN 57 HA -0.07 0.25 1.10 -0.75 4.76 5.28 1m58A12 ASN 57 HB2 -0.04 -0.03 0.10 -0.04 2.88 2.88 1m58A12 ASN 57 HB3 -0.06 0.04 -0.06 -0.04 2.79 2.68 1m58A12 ASN 57 HD21 -0.03 0.00 -0.07 -0.04 7.03 6.90 1m58A12 ASN 57 HD22 -0.02 0.02 -0.12 -0.04 7.74 7.58 1m58A12 VAL 58 H -0.07 0.67 0.38 -0.55 8.24 8.67 1m58A12 VAL 58 HA -0.04 0.18 0.89 -0.75 4.13 4.41 1m58A12 VAL 58 HB -0.05 -0.01 -0.00 -0.04 2.12 2.01 1m58A12 VAL 58 HG13 -0.02 0.01 0.02 -0.04 0.97 0.93 1m58A12 VAL 58 HG23 -0.05 -0.00 -0.21 -0.04 0.95 0.65 1m58A12 LEU 59 H -0.02 0.21 0.11 -0.55 8.37 8.13 1m58A12 LEU 59 HA -0.03 0.31 0.93 -0.75 4.35 4.81 1m58A12 LEU 59 HB2 -0.02 -0.06 -0.06 -0.04 1.64 1.46 1m58A12 LEU 59 HB3 -0.00 0.07 -0.12 -0.04 1.64 1.55 1m58A12 LEU 59 HG -0.05 0.00 -0.12 -0.04 1.64 1.44 1m58A12 LEU 59 HD13 -0.02 -0.00 -0.16 -0.04 0.93 0.70 1m58A12 LEU 59 HD23 -0.01 0.05 -0.38 -0.04 0.89 0.51 1m58A12 SER 60 H 0.03 0.39 0.21 -0.55 8.46 8.55 1m58A12 SER 60 HA 0.08 -0.02 0.44 -0.75 4.49 4.23 1m58A12 SER 60 HB2 0.29 0.04 0.06 -0.04 3.95 4.31 1m58A12 SER 60 HB3 0.15 0.02 0.15 -0.04 3.93 4.22 1m58A12 THR 61 H 0.05 0.08 0.24 -0.55 8.28 8.10 1m58A12 THR 61 HA 0.01 0.11 0.48 -0.75 4.39 4.23 1m58A12 THR 61 HB 0.01 0.05 0.15 -0.04 4.32 4.48 1m58A12 THR 61 HG23 0.01 -0.01 0.04 -0.04 1.22 1.22 1m58A12 ASP 62 H 0.01 -0.03 -0.07 -0.55 8.40 7.77 1m58A12 ASP 62 HA -0.09 0.14 0.62 -0.75 4.63 4.54 1m58A12 ASP 62 HB2 -0.12 -0.04 0.03 -0.04 2.71 2.54 1m58A12 ASP 62 HB3 -0.42 0.03 -0.16 -0.04 2.70 2.12 1m58A12 GLU 63 H -0.18 0.11 0.05 -0.55 8.60 8.04 1m58A12 GLU 63 HA -0.04 0.11 0.20 -0.75 4.29 3.80 1m58A12 GLU 63 HB2 -0.13 -0.03 0.01 -0.04 2.09 1.90 1m58A12 GLU 63 HB3 -0.07 -0.01 -0.49 -0.04 1.99 1.38 1m58A12 GLU 63 HG2 -0.02 -0.11 -0.11 -0.04 2.34 2.06 1m58A12 GLU 63 HG3 -0.05 0.02 -0.14 -0.04 2.34 2.13 1m58A12 PHE 64 H 0.10 0.52 0.11 -0.55 8.34 8.52 1m58A12 PHE 64 HA -0.28 0.11 0.81 -0.75 4.62 4.50 1m58A12 PHE 64 HB2 -0.01 0.05 0.08 -0.04 3.15 3.23 1m58A12 PHE 64 HB3 -0.00 0.10 -0.02 -0.04 3.06 3.10 1m58A12 PHE 64 HD2 -0.01 0.07 0.02 -0.04 7.28 7.32 1m58A12 PHE 64 HE2 0.01 -0.06 -0.02 -0.04 7.38 7.27 1m58A12 PHE 64 HZ 0.00 -0.03 -0.04 -0.04 7.32 7.21 1m58A12 TYR 65 H -0.10 0.13 0.19 -0.55 8.29 7.96 1m58A12 TYR 65 HA 0.12 0.10 0.42 -0.75 4.56 4.45 1m58A12 TYR 65 HB2 0.40 -0.01 0.18 -0.04 3.06 3.59 1m58A12 TYR 65 HB3 0.33 0.01 -0.01 -0.04 2.98 3.27 1m58A12 TYR 65 HD2 0.16 0.02 -0.04 -0.04 7.15 7.25 1m58A12 TYR 65 HE2 0.05 -0.01 -0.02 -0.04 6.85 6.84 1m58A12 LEU 66 H 0.15 0.58 0.39 -0.55 8.37 8.94 1m58A12 LEU 66 HA -0.11 0.13 1.06 -0.75 4.35 4.68 1m58A12 LEU 66 HB2 0.02 -0.06 0.21 -0.04 1.64 1.77 1m58A12 LEU 66 HB3 -0.04 0.04 -0.01 -0.04 1.64 1.60 1m58A12 LEU 66 HG 0.10 0.14 -0.32 -0.04 1.64 1.52 1m58A12 LEU 66 HD13 0.09 0.01 -0.10 -0.04 0.93 0.89 1m58A12 LEU 66 HD23 0.06 -0.01 -0.13 -0.04 0.89 0.77 1m58A12 SER 67 H -0.38 0.31 0.09 -0.55 8.46 7.93 1m58A12 SER 67 HA -0.04 0.30 0.95 -0.75 4.49 4.95 1m58A12 SER 67 HB2 -0.04 -0.07 -0.08 -0.04 3.95 3.72 1m58A12 SER 67 HB3 -0.36 -0.01 -0.00 -0.04 3.93 3.52 1m58A12 ASP 68 H -0.05 0.45 0.32 -0.55 8.40 8.57 1m58A12 ASP 68 HA -0.10 0.05 1.12 -0.75 4.63 4.95 1m58A12 ASP 68 HB2 -0.16 0.13 0.03 -0.04 2.71 2.67 1m58A12 ASP 68 HB3 -0.16 -0.02 -0.01 -0.04 2.70 2.47 1m58A12 CYS 69 H -0.14 0.70 0.39 -0.55 8.50 8.90 1m58A12 CYS 69 HA -0.06 0.33 0.93 -0.75 4.58 5.03 1m58A12 CYS 69 HB2 -0.20 -0.00 0.14 -0.04 2.97 2.87 1m58A12 CYS 69 HB3 -0.14 0.02 -0.01 -0.04 2.97 2.80 1m58A12 ASN 70 H -0.06 0.34 0.22 -0.55 8.53 8.48 1m58A12 ASN 70 HA -0.15 0.15 0.99 -0.75 4.76 5.00 1m58A12 ASN 70 HB2 -0.04 0.06 -0.12 -0.04 2.88 2.74 1m58A12 ASN 70 HB3 -0.07 0.02 -0.14 -0.04 2.79 2.56 1m58A12 ASN 70 HD21 -0.04 0.10 -0.23 -0.04 7.03 6.81 1m58A12 ASN 70 HD22 -0.02 -0.13 -0.38 -0.04 7.74 7.17 1m58A12 ARG 71 H -0.14 0.13 0.12 -0.55 8.46 8.02 1m58A12 ARG 71 HA 0.16 0.01 0.47 -0.75 4.34 4.23 1m58A12 ARG 71 HB2 -0.15 0.07 0.08 -0.04 1.90 1.86 1m58A12 ARG 71 HB3 -0.02 -0.05 0.14 -0.04 1.80 1.82 1m58A12 ARG 71 HG2 0.30 -0.01 -0.08 -0.04 1.67 1.84 1m58A12 ARG 71 HG3 0.10 -0.02 0.00 -0.04 1.67 1.70 1m58A12 ARG 71 HD2 0.04 -0.00 -0.10 -0.04 3.22 3.12 1m58A12 ARG 71 HD3 0.09 -0.03 -0.39 -0.04 3.22 2.85 1m58A12 ILE 72 H 0.24 0.12 0.31 -0.55 8.25 8.38 1m58A12 ILE 72 HA 0.05 0.18 0.88 -0.75 4.18 4.53 1m58A12 ILE 72 HB 0.04 -0.01 -0.08 -0.04 1.89 1.81 1m58A12 ILE 72 HG12 0.05 0.02 -0.16 -0.04 1.49 1.36 1m58A12 ILE 72 HG13 0.04 -0.00 0.06 -0.04 1.21 1.26 1m58A12 ILE 72 HG23 0.07 0.01 0.04 -0.04 0.93 1.01 1m58A12 ILE 72 HD13 0.03 -0.01 -0.04 -0.04 0.88 0.82 1m58A12 LYS 73 H 0.12 0.15 0.14 -0.55 8.42 8.28 1m58A12 LYS 73 HA 0.06 0.06 0.72 -0.75 4.32 4.41 1m58A12 LYS 73 HB2 0.11 -0.08 -0.18 -0.04 1.87 1.68 1m58A12 LYS 73 HB3 0.17 0.04 0.20 -0.04 1.79 2.16 1m58A12 LYS 73 HG2 0.03 0.02 0.14 -0.04 1.46 1.61 1m58A12 LYS 73 HG3 0.04 -0.07 0.02 -0.04 1.46 1.41 1m58A12 LYS 73 HD2 -0.02 -0.08 0.00 -0.04 1.69 1.55 1m58A12 LYS 73 HD3 0.01 0.34 -0.17 -0.04 1.68 1.82 1m58A12 LYS 73 HE2 -0.01 -0.05 0.01 -0.04 2.99 2.90 1m58A12 LYS 73 HE3 -0.03 -0.04 0.00 -0.04 2.99 2.88 1m58A12 LEU 74 H 0.05 0.08 0.02 -0.55 8.37 7.97 1m58A12 LEU 74 HA -0.08 0.21 0.28 -0.75 4.35 4.01 1m58A12 LEU 74 HB2 0.04 -0.03 0.10 -0.04 1.64 1.71 1m58A12 LEU 74 HB3 0.01 0.00 0.05 -0.04 1.64 1.66 1m58A12 LEU 74 HG 0.13 0.23 0.14 -0.04 1.64 2.10 1m58A12 LEU 74 HD13 0.12 -0.02 -0.01 -0.04 0.93 0.97 1m58A12 LEU 74 HD23 0.06 -0.01 0.05 -0.04 0.89 0.94 1m58A12 PRO 75 HA -0.01 0.08 0.38 -0.51 4.44 4.38 1m58A12 PRO 75 HB2 -0.02 0.10 0.03 -0.04 2.28 2.35 1m58A12 PRO 75 HB3 -0.01 0.05 0.10 -0.04 2.02 2.12 1m58A12 PRO 75 HG2 -0.04 -0.05 0.16 -0.04 2.03 2.06 1m58A12 PRO 75 HG3 -0.02 0.07 0.10 -0.04 2.03 2.14 1m58A12 PRO 75 HD2 -0.05 0.07 0.25 -0.04 3.68 3.90 1m58A12 PRO 75 HD3 -0.03 0.15 0.28 -0.04 3.65 4.00 1m58A12 CYS 76 H -0.11 0.16 0.09 -0.55 8.50 8.09 1m58A12 CYS 76 HA -0.43 0.28 0.69 -0.75 4.58 4.36 1m58A12 CYS 76 HB2 -0.06 -0.04 0.09 -0.04 2.97 2.93 1m58A12 CYS 76 HB3 -0.05 -0.02 0.20 -0.04 2.97 3.05 1m58A12 HIS 77 H -0.32 0.15 -0.49 -0.55 8.41 7.20 1m58A12 HIS 77 HA -0.18 0.04 0.79 -0.75 4.63 4.52 1m58A12 HIS 77 HB2 -0.12 -0.10 0.01 -0.04 3.26 3.00 1m58A12 HIS 77 HB3 -0.14 0.41 0.19 -0.04 3.20 3.62 1m58A12 HIS 77 HD2 -0.03 -0.01 -0.01 -0.04 6.97 6.87 1m58A12 HIS 77 HE1 -0.02 -0.05 0.01 -0.04 7.75 7.65 1m58A12 TYR 78 H -0.26 0.15 -0.03 -0.55 8.29 7.60 1m58A12 TYR 78 HA -0.09 0.06 0.84 -0.75 4.56 4.62 1m58A12 TYR 78 HB2 -0.08 -0.11 -0.13 -0.04 3.06 2.70 1m58A12 TYR 78 HB3 -0.07 0.03 0.03 -0.04 2.98 2.93 1m58A12 TYR 78 HD2 -0.03 -0.11 -0.13 -0.04 7.15 6.84 1m58A12 TYR 78 HE2 -0.00 -0.09 -0.18 -0.04 6.85 6.54 1m58A12 LYS 79 H 0.08 0.39 0.29 -0.55 8.42 8.63 1m58A12 LYS 79 HA -0.05 0.17 0.86 -0.75 4.32 4.55 1m58A12 LYS 79 HB2 0.01 0.05 0.10 -0.04 1.87 1.98 1m58A12 LYS 79 HB3 -0.01 0.03 0.01 -0.04 1.79 1.78 1m58A12 LYS 79 HG2 -0.05 0.05 -0.07 -0.04 1.46 1.35 1m58A12 LYS 79 HG3 0.00 0.01 -0.02 -0.04 1.46 1.41 1m58A12 LYS 79 HD2 -0.00 0.03 0.03 -0.04 1.69 1.71 1m58A12 LYS 79 HD3 -0.01 -0.10 0.16 -0.04 1.68 1.67 1m58A12 LYS 79 HE2 0.01 0.00 0.00 -0.04 2.99 2.97 1m58A12 LYS 79 HE3 0.00 0.00 0.04 -0.04 2.99 2.99 1m58A12 LEU 80 H -0.01 0.20 0.17 -0.55 8.37 8.19 1m58A12 LEU 80 HA -0.02 0.41 0.94 -0.75 4.35 4.92 1m58A12 LEU 80 HB2 -0.00 -0.07 -0.21 -0.04 1.64 1.32 1m58A12 LEU 80 HB3 0.00 -0.04 0.05 -0.04 1.64 1.62 1m58A12 LEU 80 HG 0.01 0.01 -0.21 -0.04 1.64 1.41 1m58A12 LEU 80 HD13 0.01 -0.00 -0.36 -0.04 0.93 0.53 1m58A12 LEU 80 HD23 0.04 0.02 -0.14 -0.04 0.89 0.76 1m58A12 LYS 81 H -0.02 0.53 0.27 -0.55 8.42 8.65 1m58A12 LYS 81 HA 0.01 0.13 0.96 -0.75 4.32 4.67 1m58A12 LYS 81 HB2 -0.02 0.00 0.03 -0.04 1.87 1.84 1m58A12 LYS 81 HB3 -0.01 0.02 -0.02 -0.04 1.79 1.75 1m58A12 LYS 81 HG2 0.01 0.02 0.04 -0.04 1.46 1.49 1m58A12 LYS 81 HG3 -0.00 0.01 -0.10 -0.04 1.46 1.33 1m58A12 LYS 81 HD2 -0.01 -0.01 -0.07 -0.04 1.69 1.56 1m58A12 LYS 81 HD3 -0.00 0.00 -0.06 -0.04 1.68 1.58 1m58A12 LYS 81 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 1m58A12 LYS 81 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 1m58A12 LYS 82 H 0.03 0.18 0.15 -0.55 8.42 8.23 1m58A12 LYS 82 HA 0.05 0.47 1.01 -0.75 4.32 5.10 1m58A12 LYS 82 HB2 0.14 -0.02 -0.06 -0.04 1.87 1.89 1m58A12 LYS 82 HB3 0.11 0.01 -0.07 -0.04 1.79 1.79 1m58A12 LYS 82 HG2 0.05 0.02 0.02 -0.04 1.46 1.51 1m58A12 LYS 82 HG3 0.05 -0.03 0.26 -0.04 1.46 1.69 1m58A12 LYS 82 HD2 0.03 -0.02 0.02 -0.04 1.69 1.68 1m58A12 LYS 82 HD3 0.06 -0.01 -0.12 -0.04 1.68 1.57 1m58A12 LYS 82 HE2 0.04 0.01 -0.04 -0.04 2.99 2.96 1m58A12 LYS 82 HE3 0.03 0.02 -0.01 -0.04 2.99 2.99 1m58A12 SER 83 H 0.09 0.47 0.30 -0.55 8.46 8.77 1m58A12 SER 83 HA 0.10 0.09 0.62 -0.75 4.49 4.55 1m58A12 SER 83 HB2 0.05 -0.01 -0.34 -0.04 3.95 3.60 1m58A12 SER 83 HB3 0.05 0.02 -0.15 -0.04 3.93 3.82 1m58A12 SER 84 H 0.11 0.15 0.11 -0.55 8.46 8.29 1m58A12 SER 84 HA 0.07 0.28 0.58 -0.75 4.49 4.66 1m58A12 SER 84 HB2 0.06 -0.02 0.13 -0.04 3.95 4.08 1m58A12 SER 84 HB3 -0.07 0.04 -0.17 -0.04 3.93 3.69 1m58A12 ASN 85 H 0.05 0.72 0.27 -0.55 8.53 9.01 1m58A12 ASN 85 HA 0.02 0.06 0.58 -0.75 4.76 4.66 1m58A12 ASN 85 HB2 0.04 0.04 -0.25 -0.04 2.88 2.67 1m58A12 ASN 85 HB3 0.06 0.05 -0.08 -0.04 2.79 2.78 1m58A12 ASN 85 HD21 0.07 0.34 -0.02 -0.04 7.03 7.38 1m58A12 ASN 85 HD22 0.05 -0.20 0.11 -0.04 7.74 7.65 1m58A12 THR 86 H 0.04 0.08 0.12 -0.55 8.28 7.97 1m58A12 THR 86 HA 0.11 0.13 0.57 -0.75 4.39 4.44 1m58A12 THR 86 HB 0.05 0.09 0.01 -0.04 4.32 4.42 1m58A12 THR 86 HG23 0.02 0.06 -0.24 -0.04 1.22 1.01 1m58A12 ILE 87 H 0.10 0.15 0.19 -0.55 8.25 8.13 1m58A12 ILE 87 HA 0.09 0.14 0.79 -0.75 4.18 4.44 1m58A12 ILE 87 HB 0.19 0.05 -0.10 -0.04 1.89 1.99 1m58A12 ILE 87 HG12 0.16 0.04 -0.06 -0.04 1.49 1.59 1m58A12 ILE 87 HG13 0.10 -0.12 0.11 -0.04 1.21 1.26 1m58A12 ILE 87 HG23 0.29 0.02 -0.21 -0.04 0.93 0.99 1m58A12 ILE 87 HD13 0.15 0.00 -0.13 -0.04 0.88 0.86 1m58A12 CYS 88 H -0.22 0.66 0.20 -0.55 8.50 8.58 1m58A12 CYS 88 HA -0.12 0.32 1.00 -0.75 4.58 5.02 1m58A12 CYS 88 HB2 -0.09 0.11 -0.16 -0.04 2.97 2.79 1m58A12 CYS 88 HB3 -0.22 -0.22 0.10 -0.04 2.97 2.59 1m58A12 ILE 89 H -0.14 0.61 0.35 -0.55 8.25 8.53 1m58A12 ILE 89 HA -0.26 -0.04 1.05 -0.75 4.18 4.17 1m58A12 ILE 89 HB -0.20 0.06 0.01 -0.04 1.89 1.72 1m58A12 ILE 89 HG12 -0.07 0.06 -0.05 -0.04 1.49 1.39 1m58A12 ILE 89 HG13 -0.10 -0.08 -0.21 -0.04 1.21 0.78 1m58A12 ILE 89 HG23 0.07 -0.01 -0.35 -0.04 0.93 0.61 1m58A12 ILE 89 HD13 -0.02 0.00 -0.16 -0.04 0.88 0.66 1m58A12 THR 90 H -0.18 0.79 0.32 -0.55 8.28 8.66 1m58A12 THR 90 HA -0.09 0.23 0.99 -0.75 4.39 4.77 1m58A12 THR 90 HB -0.09 -0.21 0.25 -0.04 4.32 4.23 1m58A12 THR 90 HG23 -0.04 0.03 -0.03 -0.04 1.22 1.14 1m58A12 CYS 91 H -0.08 0.46 0.28 -0.55 8.50 8.61 1m58A12 CYS 91 HA -0.12 0.03 0.41 -0.75 4.58 4.15 1m58A12 CYS 91 HB2 -0.07 -0.02 -0.05 -0.04 2.97 2.80 1m58A12 CYS 91 HB3 -0.07 0.03 -0.17 -0.04 2.97 2.72 1m58A12 GLU 92 H -0.09 0.20 -0.15 -0.55 8.60 8.00 1m58A12 GLU 92 HA -0.05 0.21 0.33 -0.75 4.29 4.03 1m58A12 GLU 92 HB2 -0.08 0.04 -0.25 -0.04 2.09 1.77 1m58A12 GLU 92 HB3 -0.06 0.03 0.07 -0.04 1.99 1.99 1m58A12 GLU 92 HG2 -0.04 -0.05 -0.05 -0.04 2.34 2.17 1m58A12 GLU 92 HG3 -0.03 0.07 -0.09 -0.04 2.34 2.25 1m58A12 ASN 93 H -0.04 0.79 0.30 -0.55 8.53 9.04 1m58A12 ASN 93 HA -0.03 -0.05 0.47 -0.75 4.76 4.40 1m58A12 ASN 93 HB2 -0.00 -0.03 -0.05 -0.04 2.88 2.76 1m58A12 ASN 93 HB3 0.00 0.19 0.21 -0.04 2.79 3.15 1m58A12 ASN 93 HD21 0.00 -0.02 0.02 -0.04 7.03 6.99 1m58A12 ASN 93 HD22 -0.01 -0.02 0.06 -0.04 7.74 7.73 1m58A12 LYS 94 H -0.07 0.27 0.20 -0.55 8.42 8.27 1m58A12 LYS 94 HA -0.09 0.36 0.43 -0.75 4.32 4.26 1m58A12 LYS 94 HB2 -0.10 -0.04 0.14 -0.04 1.87 1.83 1m58A12 LYS 94 HB3 -0.07 -0.08 -0.02 -0.04 1.79 1.58 1m58A12 LYS 94 HG2 -0.17 0.27 -0.03 -0.04 1.46 1.48 1m58A12 LYS 94 HG3 -0.12 -0.09 -0.02 -0.04 1.46 1.19 1m58A12 LYS 94 HD2 -0.06 -0.21 -0.51 -0.04 1.69 0.87 1m58A12 LYS 94 HD3 -0.06 0.06 -0.16 -0.04 1.68 1.48 1m58A12 LYS 94 HE2 -0.05 -0.01 -0.05 -0.04 2.99 2.83 1m58A12 LYS 94 HE3 -0.04 -0.02 -0.08 -0.04 2.99 2.81 1m58A12 LEU 95 H -0.13 0.07 -0.94 -0.55 8.37 6.82 1m58A12 LEU 95 HA -0.31 0.09 0.66 -0.75 4.35 4.04 1m58A12 LEU 95 HB2 -0.35 0.23 -0.03 -0.04 1.64 1.45 1m58A12 LEU 95 HB3 -0.24 -0.11 -0.04 -0.04 1.64 1.21 1m58A12 LEU 95 HG -2.97 -0.14 -0.01 -0.04 1.64 -1.51 1m58A12 LEU 95 HD13 -0.88 0.00 0.03 -0.04 0.93 0.04 1m58A12 LEU 95 HD23 -0.64 -0.00 -0.05 -0.04 0.89 0.16 1m58A12 PRO 96 HA -0.19 0.24 0.64 -0.51 4.44 4.62 1m58A12 PRO 96 HB2 -0.40 0.03 -0.14 -0.04 2.28 1.73 1m58A12 PRO 96 HB3 -0.16 -0.02 -0.17 -0.04 2.02 1.63 1m58A12 PRO 96 HG2 0.05 0.01 -0.00 -0.04 2.03 2.05 1m58A12 PRO 96 HG3 -0.05 0.05 -0.07 -0.04 2.03 1.93 1m58A12 PRO 96 HD2 -0.13 0.08 0.14 -0.04 3.68 3.73 1m58A12 PRO 96 HD3 -0.14 0.17 -0.00 -0.04 3.65 3.63 1m58A12 VAL 97 H -0.32 0.38 0.32 -0.55 8.24 8.06 1m58A12 VAL 97 HA -0.18 0.11 0.86 -0.75 4.13 4.17 1m58A12 VAL 97 HB -0.24 0.01 -0.17 -0.04 2.12 1.68 1m58A12 VAL 97 HG13 0.02 -0.03 -0.28 -0.04 0.97 0.63 1m58A12 VAL 97 HG23 -0.42 0.03 -0.03 -0.04 0.95 0.48 1m58A12 HIS 98 H -0.36 0.11 0.25 -0.55 8.41 7.87 1m58A12 HIS 98 HA -0.06 0.23 0.92 -0.75 4.63 4.97 1m58A12 HIS 98 HB2 -0.10 -0.06 0.09 -0.04 3.26 3.15 1m58A12 HIS 98 HB3 -0.01 0.10 -0.04 -0.04 3.20 3.21 1m58A12 HIS 98 HD2 0.03 0.21 -0.00 -0.04 6.97 7.16 1m58A12 HIS 98 HE1 -0.00 -0.01 -0.03 -0.04 7.75 7.66 1m58A12 PHE 99 H 0.38 0.20 0.14 -0.55 8.34 8.51 1m58A12 PHE 99 HA 0.17 0.05 0.80 -0.75 4.62 4.89 1m58A12 PHE 99 HB2 0.65 0.01 0.01 -0.04 3.15 3.78 1m58A12 PHE 99 HB3 0.31 0.01 0.10 -0.04 3.06 3.44 1m58A12 PHE 99 HD2 0.27 -0.00 -0.31 -0.04 7.28 7.20 1m58A12 PHE 99 HE2 0.07 -0.10 -0.20 -0.04 7.38 7.10 1m58A12 PHE 99 HZ 0.04 -0.07 -0.20 -0.04 7.32 7.04 1m58A12 VAL 100 H -0.55 0.49 0.41 -0.55 8.24 8.04 1m58A12 VAL 100 HA -0.02 0.09 0.66 -0.75 4.13 4.11 1m58A12 VAL 100 HB -0.22 -0.02 -0.05 -0.04 2.12 1.79 1m58A12 VAL 100 HG13 -0.05 -0.01 -0.11 -0.04 0.97 0.75 1m58A12 VAL 100 HG23 -0.11 -0.03 -0.29 -0.04 0.95 0.48 1m58A12 ALA 101 H -0.53 0.41 0.30 -0.55 8.40 8.04 1m58A12 ALA 101 HA 0.28 0.09 0.45 -0.75 4.34 4.41 1m58A12 ALA 101 HB3 0.02 0.02 0.02 -0.04 1.41 1.42 1m58A12 VAL 102 H 0.11 0.15 0.09 -0.55 8.24 8.04 1m58A12 VAL 102 HA 0.18 0.20 0.85 -0.75 4.13 4.60 1m58A12 VAL 102 HB 0.11 0.03 0.19 -0.04 2.12 2.40 1m58A12 VAL 102 HG13 0.20 0.03 -0.08 -0.04 0.97 1.07 1m58A12 VAL 102 HG23 0.06 -0.00 0.07 -0.04 0.95 1.04 1m58A12 GLU 103 H 0.06 0.15 0.10 -0.55 8.60 8.37 1m58A12 GLU 103 HA 0.03 0.04 0.23 -0.75 4.29 3.84 1m58A12 GLU 103 HB2 0.03 -0.01 0.15 -0.04 2.09 2.22 1m58A12 GLU 103 HB3 0.02 0.02 -0.06 -0.04 1.99 1.93 1m58A12 GLU 103 HG2 0.01 0.04 0.08 -0.04 2.34 2.43 1m58A12 GLU 103 HG3 0.02 -0.07 0.09 -0.04 2.34 2.34 1m58A12 GLU 104 H 0.03 -0.06 -0.66 -0.55 8.60 7.36 1m58A12 GLU 104 HA 0.00 0.17 0.82 -0.75 4.29 4.53 1m58A12 GLU 104 HB2 0.02 -0.07 0.04 -0.04 2.09 2.04 1m58A12 GLU 104 HB3 0.01 0.04 -0.11 -0.04 1.99 1.89 1m58A12 GLU 104 HG2 0.01 0.04 -0.07 -0.04 2.34 2.28 1m58A12 GLU 104 HG3 0.01 -0.03 -0.35 -0.04 2.34 1.94 1m58A12 CYS 105 H -0.01 0.22 0.06 -0.55 8.50 8.23 1m58A12 CYS 105 HA -0.02 0.18 0.78 -0.75 4.58 4.76 1m58A12 CYS 105 HB2 -0.04 0.07 -0.18 -0.04 2.97 2.77 1m58A12 CYS 105 HB3 -0.03 -0.01 -0.06 -0.04 2.97 2.83 1m58A12 PRO 106 HA -0.01 0.13 0.26 -0.51 4.44 4.32 1m58A12 PRO 106 HB2 -0.00 0.03 0.03 -0.04 2.28 2.29 1m58A12 PRO 106 HB3 -0.00 0.03 -0.01 -0.04 2.02 2.00 1m58A12 PRO 106 HG2 -0.01 0.03 0.01 -0.04 2.03 2.02 1m58A12 PRO 106 HG3 0.00 0.06 0.01 -0.04 2.03 2.06 1m58A12 PRO 106 HD2 -0.02 0.08 0.05 -0.04 3.68 3.74 1m58A12 PRO 106 HD3 -0.01 0.20 0.08 -0.04 3.65 3.89