============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 15 0.900 12.591 15.809 -18.410 -99.200 -91.000 HIS 18 0.900 10.238 11.780 -7.439 -99.200 -91.000 PHE 26 1.000 2.193 -6.073 -12.498 -99.200 -91.000 TYR 29 0.840 5.646 -11.269 -4.317 -99.200 -91.000 TRP 31 1.040 -0.080 -11.303 -7.221 -99.200 -91.000 TRP6 31 1.020 -2.130 -10.663 -6.244 -99.200 -91.000 HIS 42 0.900 1.556 -2.648 -10.419 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fc6A12 GLY 1 HA2 0.00 -0.03 0.14 -0.51 4.01 3.61 2fc6A12 GLY 1 HA3 0.00 0.01 0.22 -0.51 4.01 3.73 2fc6A12 SER 2 H 0.00 0.18 0.01 -0.55 8.46 8.10 2fc6A12 SER 2 HA 0.00 0.17 0.53 -0.75 4.49 4.44 2fc6A12 SER 2 HB2 0.00 -0.00 0.12 -0.04 3.95 4.03 2fc6A12 SER 2 HB3 0.00 0.03 0.09 -0.04 3.93 4.01 2fc6A12 SER 3 H 0.00 0.45 -0.68 -0.55 8.46 7.68 2fc6A12 SER 3 HA 0.00 -0.02 0.31 -0.75 4.49 4.02 2fc6A12 SER 3 HB2 0.00 0.04 -0.03 -0.04 3.95 3.91 2fc6A12 SER 3 HB3 0.00 -0.00 0.02 -0.04 3.93 3.91 2fc6A12 GLY 4 H 0.00 0.09 0.26 -0.55 8.43 8.23 2fc6A12 GLY 4 HA2 0.00 0.04 0.48 -0.51 4.01 4.02 2fc6A12 GLY 4 HA3 0.00 0.02 0.35 -0.51 4.01 3.87 2fc6A12 SER 5 H 0.00 0.12 0.18 -0.55 8.46 8.22 2fc6A12 SER 5 HA 0.00 0.03 0.35 -0.75 4.49 4.12 2fc6A12 SER 5 HB2 0.00 0.11 -0.20 -0.04 3.95 3.82 2fc6A12 SER 5 HB3 0.00 -0.00 0.20 -0.04 3.93 4.09 2fc6A12 SER 6 H 0.00 0.11 -0.23 -0.55 8.46 7.79 2fc6A12 SER 6 HA 0.00 0.18 0.75 -0.75 4.49 4.66 2fc6A12 SER 6 HB2 0.00 0.03 -0.25 -0.04 3.95 3.69 2fc6A12 SER 6 HB3 0.00 0.07 -0.04 -0.04 3.93 3.92 2fc6A12 GLY 7 H 0.00 0.02 0.11 -0.55 8.43 8.02 2fc6A12 GLY 7 HA2 -0.00 0.04 0.26 -0.51 4.01 3.80 2fc6A12 GLY 7 HA3 0.00 0.15 0.52 -0.51 4.01 4.17 2fc6A12 CYS 8 H -0.00 0.05 0.08 -0.55 8.50 8.09 2fc6A12 CYS 8 HA 0.00 0.26 0.95 -0.75 4.58 5.04 2fc6A12 CYS 8 HB2 0.00 -0.05 0.19 -0.04 2.97 3.07 2fc6A12 CYS 8 HB3 0.00 0.04 0.11 -0.04 2.97 3.08 2fc6A12 CYS 9 H -0.00 0.26 -0.07 -0.55 8.50 8.14 2fc6A12 CYS 9 HA -0.00 0.13 0.86 -0.75 4.58 4.82 2fc6A12 CYS 9 HB2 -0.00 0.02 -0.00 -0.04 2.97 2.94 2fc6A12 CYS 9 HB3 -0.00 0.09 -0.01 -0.04 2.97 3.00 2fc6A12 LEU 10 H -0.00 0.09 0.14 -0.55 8.37 8.05 2fc6A12 LEU 10 HA 0.00 0.14 0.62 -0.75 4.35 4.36 2fc6A12 LEU 10 HB2 -0.00 -0.04 0.07 -0.04 1.64 1.63 2fc6A12 LEU 10 HB3 0.00 0.09 0.05 -0.04 1.64 1.73 2fc6A12 LEU 10 HG 0.00 0.02 -0.06 -0.04 1.64 1.56 2fc6A12 LEU 10 HD13 -0.00 0.01 0.07 -0.04 0.93 0.97 2fc6A12 LEU 10 HD23 0.00 -0.00 0.00 -0.04 0.89 0.85 2fc6A12 PRO 11 HA -0.00 0.07 0.44 -0.51 4.44 4.45 2fc6A12 PRO 11 HB2 0.01 0.13 0.01 -0.04 2.28 2.39 2fc6A12 PRO 11 HB3 0.01 -0.00 0.12 -0.04 2.02 2.10 2fc6A12 PRO 11 HG2 0.01 0.02 0.08 -0.04 2.03 2.10 2fc6A12 PRO 11 HG3 0.01 0.01 0.09 -0.04 2.03 2.10 2fc6A12 PRO 11 HD2 0.00 0.03 0.23 -0.04 3.68 3.90 2fc6A12 PRO 11 HD3 0.00 0.20 0.24 -0.04 3.65 4.05 2fc6A12 PRO 12 HA -0.00 0.07 0.42 -0.51 4.44 4.42 2fc6A12 PRO 12 HB2 -0.01 -0.05 0.06 -0.04 2.28 2.24 2fc6A12 PRO 12 HB3 -0.02 0.04 0.13 -0.04 2.02 2.13 2fc6A12 PRO 12 HG2 -0.02 0.08 0.08 -0.04 2.03 2.13 2fc6A12 PRO 12 HG3 -0.03 0.05 0.10 -0.04 2.03 2.10 2fc6A12 PRO 12 HD2 -0.01 0.08 0.23 -0.04 3.68 3.94 2fc6A12 PRO 12 HD3 -0.01 0.17 0.21 -0.04 3.65 3.98 2fc6A12 ALA 13 H -0.00 0.13 0.09 -0.55 8.40 8.07 2fc6A12 ALA 13 HA 0.02 0.23 0.74 -0.75 4.34 4.57 2fc6A12 ALA 13 HB3 0.00 0.01 0.14 -0.04 1.41 1.51 2fc6A12 THR 14 H 0.01 0.26 -0.56 -0.55 8.28 7.44 2fc6A12 THR 14 HA 0.02 0.13 0.73 -0.75 4.39 4.51 2fc6A12 THR 14 HB -0.01 0.04 -0.18 -0.04 4.32 4.12 2fc6A12 THR 14 HG23 -0.03 -0.02 -0.03 -0.04 1.22 1.10 2fc6A12 HIS 15 H 0.08 0.21 0.02 -0.55 8.41 8.18 2fc6A12 HIS 15 HA -0.02 0.17 0.90 -0.75 4.63 4.92 2fc6A12 HIS 15 HB2 -0.01 -0.00 -0.17 -0.04 3.26 3.04 2fc6A12 HIS 15 HB3 -0.01 -0.02 0.07 -0.04 3.20 3.20 2fc6A12 HIS 15 HD2 -0.01 0.06 -0.47 -0.04 6.97 6.50 2fc6A12 HIS 15 HE1 -0.01 -0.02 -0.02 -0.04 7.75 7.65 2fc6A12 ARG 16 H -0.11 0.16 0.04 -0.55 8.46 8.00 2fc6A12 ARG 16 HA 0.00 0.15 0.73 -0.75 4.34 4.47 2fc6A12 ARG 16 HB2 -0.09 -0.06 0.00 -0.04 1.90 1.72 2fc6A12 ARG 16 HB3 -0.11 0.02 -0.05 -0.04 1.80 1.61 2fc6A12 ARG 16 HG2 -0.26 0.02 0.02 -0.04 1.67 1.42 2fc6A12 ARG 16 HG3 -0.12 -0.06 0.07 -0.04 1.67 1.51 2fc6A12 ARG 16 HD2 -0.20 -0.01 -0.03 -0.04 3.22 2.94 2fc6A12 ARG 16 HD3 -0.34 0.01 -0.00 -0.04 3.22 2.85 2fc6A12 PRO 17 HA 0.09 0.08 0.42 -0.51 4.44 4.52 2fc6A12 PRO 17 HB2 0.10 0.02 0.01 -0.04 2.28 2.37 2fc6A12 PRO 17 HB3 0.06 0.02 0.10 -0.04 2.02 2.16 2fc6A12 PRO 17 HG2 0.13 -0.04 0.17 -0.04 2.03 2.25 2fc6A12 PRO 17 HG3 0.07 0.04 0.12 -0.04 2.03 2.22 2fc6A12 PRO 17 HD2 -0.05 0.11 0.26 -0.04 3.68 3.95 2fc6A12 PRO 17 HD3 0.03 0.20 0.25 -0.04 3.65 4.10 2fc6A12 HIS 18 H -0.06 0.12 0.05 -0.55 8.41 7.97 2fc6A12 HIS 18 HA 0.01 0.22 0.92 -0.75 4.63 5.02 2fc6A12 HIS 18 HB2 0.00 0.02 0.07 -0.04 3.26 3.31 2fc6A12 HIS 18 HB3 0.01 -0.07 -0.03 -0.04 3.20 3.07 2fc6A12 HIS 18 HD2 0.01 -0.05 0.05 -0.04 6.97 6.93 2fc6A12 HIS 18 HE1 -0.01 -0.08 0.01 -0.04 7.75 7.63 2fc6A12 PRO 19 HA -0.07 0.09 0.35 -0.51 4.44 4.30 2fc6A12 PRO 19 HB2 0.01 0.06 0.05 -0.04 2.28 2.37 2fc6A12 PRO 19 HB3 -0.00 0.04 0.08 -0.04 2.02 2.10 2fc6A12 PRO 19 HG2 0.08 0.01 -0.08 -0.04 2.03 1.99 2fc6A12 PRO 19 HG3 0.04 0.04 0.03 -0.04 2.03 2.10 2fc6A12 PRO 19 HD2 0.15 0.06 0.17 -0.04 3.68 4.02 2fc6A12 PRO 19 HD3 0.06 0.19 0.16 -0.04 3.65 4.02 2fc6A12 THR 20 H -0.02 0.11 0.11 -0.55 8.28 7.94 2fc6A12 THR 20 HA 0.03 0.15 0.81 -0.75 4.39 4.63 2fc6A12 THR 20 HB -0.05 0.02 0.04 -0.04 4.32 4.28 2fc6A12 THR 20 HG23 -0.05 -0.01 0.03 -0.04 1.22 1.16 2fc6A12 SER 21 H 0.04 0.13 0.13 -0.55 8.46 8.22 2fc6A12 SER 21 HA 0.03 0.01 0.34 -0.75 4.49 4.11 2fc6A12 SER 21 HB2 0.00 -0.01 0.08 -0.04 3.95 3.99 2fc6A12 SER 21 HB3 0.01 0.06 0.01 -0.04 3.93 3.97 2fc6A12 ILE 22 H 0.02 0.10 0.21 -0.55 8.25 8.03 2fc6A12 ILE 22 HA 0.01 0.03 0.80 -0.75 4.18 4.26 2fc6A12 ILE 22 HB 0.03 -0.02 0.15 -0.04 1.89 2.01 2fc6A12 ILE 22 HG12 0.03 0.04 0.03 -0.04 1.49 1.55 2fc6A12 ILE 22 HG13 0.01 -0.06 -0.02 -0.04 1.21 1.11 2fc6A12 ILE 22 HG23 0.06 0.04 0.01 -0.04 0.93 1.00 2fc6A12 ILE 22 HD13 0.02 0.00 0.01 -0.04 0.88 0.87 2fc6A12 CYS 23 H 0.08 0.72 0.25 -0.55 8.50 8.99 2fc6A12 CYS 23 HA 0.04 0.06 0.39 -0.75 4.58 4.32 2fc6A12 CYS 23 HB2 0.23 0.33 0.00 -0.04 2.97 3.49 2fc6A12 CYS 23 HB3 0.24 -0.19 -0.01 -0.04 2.97 2.97 2fc6A12 ASP 24 H 0.02 0.05 0.20 -0.55 8.40 8.13 2fc6A12 ASP 24 HA 0.06 0.29 0.86 -0.75 4.63 5.09 2fc6A12 ASP 24 HB2 -0.01 -0.05 0.11 -0.04 2.71 2.73 2fc6A12 ASP 24 HB3 0.04 0.04 0.08 -0.04 2.70 2.82 2fc6A12 ASN 25 H -0.04 -0.06 0.12 -0.55 8.53 8.01 2fc6A12 ASN 25 HA -0.06 0.19 0.76 -0.75 4.76 4.90 2fc6A12 ASN 25 HB2 -0.35 -0.16 0.29 -0.04 2.88 2.63 2fc6A12 ASN 25 HB3 -0.78 0.39 0.17 -0.04 2.79 2.54 2fc6A12 ASN 25 HD21 -0.28 -0.07 0.11 -0.04 7.03 6.75 2fc6A12 ASN 25 HD22 -0.27 0.06 0.03 -0.04 7.74 7.52 2fc6A12 PHE 26 H -0.09 0.04 -0.01 -0.55 8.34 7.73 2fc6A12 PHE 26 HA -0.17 -0.08 -0.20 -0.75 4.62 3.43 2fc6A12 PHE 26 HB2 -1.02 -0.09 -0.18 -0.04 3.15 1.82 2fc6A12 PHE 26 HB3 -0.45 0.01 -0.19 -0.04 3.06 2.40 2fc6A12 PHE 26 HD2 -0.38 -0.14 -0.19 -0.04 7.28 6.53 2fc6A12 PHE 26 HE2 0.00 -0.10 0.02 -0.04 7.38 7.27 2fc6A12 PHE 26 HZ 0.03 -0.09 0.03 -0.04 7.32 7.25 2fc6A12 SER 27 H 0.14 -0.13 -0.87 -0.55 8.46 7.05 2fc6A12 SER 27 HA 0.14 0.10 0.15 -0.75 4.49 4.13 2fc6A12 SER 27 HB2 0.09 0.18 -0.06 -0.04 3.95 4.12 2fc6A12 SER 27 HB3 0.09 -0.12 -0.23 -0.04 3.93 3.63 2fc6A12 ALA 28 H 0.09 0.11 -0.24 -0.55 8.40 7.82 2fc6A12 ALA 28 HA -0.02 0.18 0.73 -0.75 4.34 4.48 2fc6A12 ALA 28 HB3 -0.17 -0.01 0.05 -0.04 1.41 1.24 2fc6A12 TYR 29 H 0.13 0.18 0.13 -0.55 8.29 8.18 2fc6A12 TYR 29 HA 0.03 0.03 0.39 -0.75 4.56 4.25 2fc6A12 TYR 29 HB2 -0.10 0.08 0.01 -0.04 3.06 3.01 2fc6A12 TYR 29 HB3 0.23 -0.07 0.03 -0.04 2.98 3.13 2fc6A12 TYR 29 HD2 0.04 0.09 0.21 -0.04 7.15 7.46 2fc6A12 TYR 29 HE2 0.03 0.04 0.06 -0.04 6.85 6.94 2fc6A12 GLY 30 H -0.02 0.24 -0.31 -0.55 8.43 7.79 2fc6A12 GLY 30 HA2 -0.37 0.28 0.27 -0.51 4.01 3.68 2fc6A12 GLY 30 HA3 -0.25 0.18 0.73 -0.51 4.01 4.16 2fc6A12 TRP 31 H 0.01 0.11 -0.52 -0.55 7.97 7.02 2fc6A12 TRP 31 HA -0.59 0.22 0.79 -0.75 4.62 4.29 2fc6A12 TRP 31 HB2 -0.14 0.01 0.02 -0.04 3.23 3.08 2fc6A12 TRP 31 HB3 -0.19 0.08 -0.08 -0.04 3.23 3.00 2fc6A12 TRP 31 HD1 -0.04 0.05 -0.11 -0.04 7.22 7.07 2fc6A12 TRP 31 HE1 -0.18 0.01 -0.07 -0.04 10.20 9.92 2fc6A12 TRP 31 HE3 -0.04 0.06 -0.23 -0.04 7.59 7.34 2fc6A12 TRP 31 HZ2 -0.10 0.02 -0.06 -0.04 7.44 7.25 2fc6A12 TRP 31 HZ3 -0.02 0.05 -0.22 -0.04 7.13 6.90 2fc6A12 TRP 31 HH2 -0.04 0.02 -0.04 -0.04 7.19 7.09 2fc6A12 CYS 32 H 0.15 0.29 0.14 -0.55 8.50 8.54 2fc6A12 CYS 32 HA -0.97 0.17 0.77 -0.75 4.58 3.80 2fc6A12 CYS 32 HB2 -0.18 -0.01 -0.15 -0.04 2.97 2.59 2fc6A12 CYS 32 HB3 0.14 0.06 0.11 -0.04 2.97 3.24 2fc6A12 PRO 33 HA 0.32 0.14 0.40 -0.51 4.44 4.79 2fc6A12 PRO 33 HB2 0.03 0.07 0.08 -0.04 2.28 2.42 2fc6A12 PRO 33 HB3 0.13 0.05 0.11 -0.04 2.02 2.27 2fc6A12 PRO 33 HG2 -0.16 0.05 0.01 -0.04 2.03 1.89 2fc6A12 PRO 33 HG3 -0.25 0.07 0.06 -0.04 2.03 1.88 2fc6A12 PRO 33 HD2 -0.49 0.03 0.25 -0.04 3.68 3.43 2fc6A12 PRO 33 HD3 -1.40 0.18 0.13 -0.04 3.65 2.51 2fc6A12 LEU 34 H -0.02 -0.14 -0.70 -0.55 8.37 6.97 2fc6A12 LEU 34 HA 0.04 0.25 0.86 -0.75 4.35 4.76 2fc6A12 LEU 34 HB2 0.03 -0.05 0.02 -0.04 1.64 1.60 2fc6A12 LEU 34 HB3 0.02 0.01 -0.07 -0.04 1.64 1.56 2fc6A12 LEU 34 HG -0.02 -0.06 -0.17 -0.04 1.64 1.34 2fc6A12 LEU 34 HD13 -0.01 0.01 -0.00 -0.04 0.93 0.88 2fc6A12 LEU 34 HD23 0.01 0.04 -0.03 -0.04 0.89 0.86 2fc6A12 GLY 35 H 0.14 -0.09 -0.08 -0.55 8.43 7.86 2fc6A12 GLY 35 HA2 0.23 0.05 0.34 -0.51 4.01 4.11 2fc6A12 GLY 35 HA3 0.13 0.14 0.51 -0.51 4.01 4.28 2fc6A12 PRO 36 HA -0.03 0.12 0.44 -0.51 4.44 4.45 2fc6A12 PRO 36 HB2 -0.01 0.07 -0.02 -0.04 2.28 2.28 2fc6A12 PRO 36 HB3 0.01 0.02 0.11 -0.04 2.02 2.13 2fc6A12 PRO 36 HG2 0.03 0.02 0.13 -0.04 2.03 2.17 2fc6A12 PRO 36 HG3 0.04 0.05 0.10 -0.04 2.03 2.17 2fc6A12 PRO 36 HD2 0.07 0.18 0.31 -0.04 3.68 4.20 2fc6A12 PRO 36 HD3 0.09 0.11 0.21 -0.04 3.65 4.02 2fc6A12 GLN 37 H 0.02 0.16 -0.05 -0.55 8.47 8.05 2fc6A12 GLN 37 HA -0.02 0.06 0.33 -0.75 4.36 3.97 2fc6A12 GLN 37 HB2 0.01 0.13 0.09 -0.04 2.15 2.35 2fc6A12 GLN 37 HB3 -0.00 -0.03 -0.04 -0.04 2.02 1.91 2fc6A12 GLN 37 HG2 -0.00 0.01 0.03 -0.04 2.40 2.40 2fc6A12 GLN 37 HG3 0.01 -0.03 0.05 -0.04 2.39 2.37 2fc6A12 GLN 37 HE21 0.01 -0.01 0.02 -0.04 6.97 6.96 2fc6A12 GLN 37 HE22 0.01 -0.02 0.01 -0.04 7.69 7.65 2fc6A12 CYS 38 H -0.01 0.05 -0.93 -0.55 8.50 7.06 2fc6A12 CYS 38 HA -0.03 -0.06 0.24 -0.75 4.58 3.97 2fc6A12 CYS 38 HB2 0.04 -0.22 -0.09 -0.04 2.97 2.67 2fc6A12 CYS 38 HB3 -0.22 0.24 -0.06 -0.04 2.97 2.88 2fc6A12 PRO 39 HA -0.05 0.15 0.46 -0.51 4.44 4.48 2fc6A12 PRO 39 HB2 -0.03 -0.01 -0.02 -0.04 2.28 2.18 2fc6A12 PRO 39 HB3 -0.03 0.03 0.12 -0.04 2.02 2.10 2fc6A12 PRO 39 HG2 -0.03 -0.05 0.06 -0.04 2.03 1.98 2fc6A12 PRO 39 HG3 -0.02 0.02 0.07 -0.04 2.03 2.06 2fc6A12 PRO 39 HD2 -0.03 -0.03 0.19 -0.04 3.68 3.77 2fc6A12 PRO 39 HD3 -0.03 0.16 0.14 -0.04 3.65 3.88 2fc6A12 GLN 40 H -0.08 -0.05 -0.18 -0.55 8.47 7.62 2fc6A12 GLN 40 HA -0.06 0.21 0.57 -0.75 4.36 4.33 2fc6A12 GLN 40 HB2 -0.03 -0.14 -0.03 -0.04 2.15 1.91 2fc6A12 GLN 40 HB3 -0.02 0.00 -0.26 -0.04 2.02 1.70 2fc6A12 GLN 40 HG2 -0.01 0.07 -0.23 -0.04 2.40 2.19 2fc6A12 GLN 40 HG3 -0.02 -0.06 -0.12 -0.04 2.39 2.15 2fc6A12 GLN 40 HE21 0.00 0.07 -0.16 -0.04 6.97 6.84 2fc6A12 GLN 40 HE22 0.00 -0.07 -0.03 -0.04 7.69 7.55 2fc6A12 SER 41 H -0.06 0.66 0.32 -0.55 8.46 8.83 2fc6A12 SER 41 HA -0.23 0.22 0.56 -0.75 4.49 4.29 2fc6A12 SER 41 HB2 -0.06 0.12 -0.01 -0.04 3.95 3.97 2fc6A12 SER 41 HB3 -0.04 -0.09 -0.03 -0.04 3.93 3.73 2fc6A12 HIS 42 H -0.15 0.23 0.01 -0.55 8.41 7.95 2fc6A12 HIS 42 HA -0.10 0.07 0.77 -0.75 4.63 4.61 2fc6A12 HIS 42 HB2 -0.58 0.04 0.11 -0.04 3.26 2.79 2fc6A12 HIS 42 HB3 -1.35 0.07 0.01 -0.04 3.20 1.88 2fc6A12 HIS 42 HD2 -0.63 0.01 -0.10 -0.04 6.97 6.20 2fc6A12 HIS 42 HE1 -0.02 -0.18 -0.08 -0.04 7.75 7.43 2fc6A12 ASP 43 H 0.06 0.15 -0.13 -0.55 8.40 7.94 2fc6A12 ASP 43 HA 0.03 0.18 0.91 -0.75 4.63 5.00 2fc6A12 ASP 43 HB2 0.02 -0.05 0.06 -0.04 2.71 2.71 2fc6A12 ASP 43 HB3 0.03 0.06 -0.08 -0.04 2.70 2.66 2fc6A12 ILE 44 H 0.08 0.18 0.06 -0.55 8.25 8.03 2fc6A12 ILE 44 HA 0.08 0.30 0.89 -0.75 4.18 4.70 2fc6A12 ILE 44 HB 0.10 -0.07 0.20 -0.04 1.89 2.08 2fc6A12 ILE 44 HG12 0.16 0.01 -0.03 -0.04 1.49 1.59 2fc6A12 ILE 44 HG13 0.23 0.20 -0.21 -0.04 1.21 1.39 2fc6A12 ILE 44 HG23 0.05 -0.00 -0.04 -0.04 0.93 0.90 2fc6A12 ILE 44 HD13 0.37 -0.04 -0.08 -0.04 0.88 1.08 2fc6A12 SER 45 H 0.04 0.33 0.05 -0.55 8.46 8.32 2fc6A12 SER 45 HA 0.02 0.07 0.84 -0.75 4.49 4.68 2fc6A12 SER 45 HB2 0.02 0.01 -0.23 -0.04 3.95 3.71 2fc6A12 SER 45 HB3 0.02 -0.04 0.04 -0.04 3.93 3.91 2fc6A12 GLY 46 H 0.01 0.09 0.05 -0.55 8.43 8.04 2fc6A12 GLY 46 HA2 0.01 0.23 0.92 -0.51 4.01 4.66 2fc6A12 GLY 46 HA3 0.00 0.03 0.37 -0.51 4.01 3.91 2fc6A12 PRO 47 HA 0.00 0.10 0.39 -0.51 4.44 4.42 2fc6A12 PRO 47 HB2 0.00 0.03 0.04 -0.04 2.28 2.31 2fc6A12 PRO 47 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 2fc6A12 PRO 47 HG2 0.01 0.04 0.02 -0.04 2.03 2.06 2fc6A12 PRO 47 HG3 0.00 0.05 0.07 -0.04 2.03 2.11 2fc6A12 PRO 47 HD2 0.01 0.03 0.23 -0.04 3.68 3.90 2fc6A12 PRO 47 HD3 0.00 0.15 0.17 -0.04 3.65 3.93 2fc6A12 SER 48 H 0.01 -0.05 -0.58 -0.55 8.46 7.29 2fc6A12 SER 48 HA 0.01 0.08 0.69 -0.75 4.49 4.52 2fc6A12 SER 48 HB2 0.01 -0.06 0.02 -0.04 3.95 3.88 2fc6A12 SER 48 HB3 0.01 0.00 -0.00 -0.04 3.93 3.90 2fc6A12 SER 49 H 0.01 0.11 0.14 -0.55 8.46 8.16 2fc6A12 SER 49 HA 0.01 0.06 0.45 -0.75 4.49 4.26 2fc6A12 SER 49 HB2 0.01 -0.01 -0.00 -0.04 3.95 3.90 2fc6A12 SER 49 HB3 0.01 0.03 0.07 -0.04 3.93 3.99 2fc6A12 GLY 50 H 0.01 0.10 0.06 -0.55 8.43 8.06 2fc6A12 GLY 50 HA2 0.01 0.03 0.17 -0.51 4.01 3.70 2fc6A12 GLY 50 HA3 0.01 0.20 0.55 -0.51 4.01 4.26