============================================================================= 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. PHE 19 1.000 -4.284 7.656 -2.970 -99.200 -91.000 HIS 25 0.900 -10.608 6.273 -0.008 -99.200 -91.000 TRP 40 1.040 5.608 -5.315 -0.314 -99.200 -91.000 TRP6 40 1.020 5.134 -3.005 -0.338 -99.200 -91.000 TRP 48 1.040 2.066 3.045 -0.111 -99.200 -91.000 TRP6 48 1.020 0.436 3.933 -1.569 -99.200 -91.000 PHE 49 1.000 -3.798 1.479 -2.177 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x2mA6 GLY 1 HA2 0.00 -0.06 0.18 -0.51 4.01 3.62 1x2mA6 GLY 1 HA3 0.00 -0.01 0.18 -0.51 4.01 3.67 1x2mA6 SER 2 H 0.00 0.20 0.08 -0.55 8.46 8.19 1x2mA6 SER 2 HA -0.00 0.16 0.94 -0.75 4.49 4.84 1x2mA6 SER 2 HB2 -0.00 -0.03 0.01 -0.04 3.95 3.89 1x2mA6 SER 2 HB3 0.00 0.08 -0.08 -0.04 3.93 3.89 1x2mA6 SER 3 H -0.00 0.20 0.11 -0.55 8.46 8.22 1x2mA6 SER 3 HA -0.00 -0.01 0.30 -0.75 4.49 4.03 1x2mA6 SER 3 HB2 -0.00 0.01 0.00 -0.04 3.95 3.92 1x2mA6 SER 3 HB3 -0.00 0.16 -0.05 -0.04 3.93 3.99 1x2mA6 GLY 4 H -0.00 0.12 -0.46 -0.55 8.43 7.53 1x2mA6 GLY 4 HA2 -0.00 0.17 0.78 -0.51 4.01 4.45 1x2mA6 GLY 4 HA3 0.00 0.08 0.17 -0.51 4.01 3.75 1x2mA6 SER 5 H -0.00 0.28 0.08 -0.55 8.46 8.27 1x2mA6 SER 5 HA -0.01 -0.03 0.26 -0.75 4.49 3.96 1x2mA6 SER 5 HB2 -0.01 -0.04 0.16 -0.04 3.95 4.02 1x2mA6 SER 5 HB3 -0.00 0.00 0.02 -0.04 3.93 3.91 1x2mA6 SER 6 H -0.01 0.01 -0.61 -0.55 8.46 7.31 1x2mA6 SER 6 HA -0.01 0.19 0.36 -0.75 4.49 4.28 1x2mA6 SER 6 HB2 -0.01 -0.09 -0.02 -0.04 3.95 3.80 1x2mA6 SER 6 HB3 -0.01 0.06 -0.08 -0.04 3.93 3.87 1x2mA6 GLY 7 H -0.01 -0.00 -0.25 -0.55 8.43 7.62 1x2mA6 GLY 7 HA2 -0.02 0.31 0.81 -0.51 4.01 4.60 1x2mA6 GLY 7 HA3 -0.02 -0.00 0.26 -0.51 4.01 3.74 1x2mA6 THR 8 H -0.02 0.32 -0.44 -0.55 8.28 7.59 1x2mA6 THR 8 HA -0.03 -0.06 0.36 -0.75 4.39 3.91 1x2mA6 THR 8 HB -0.02 0.00 0.08 -0.04 4.32 4.34 1x2mA6 THR 8 HG23 -0.03 0.06 -0.06 -0.04 1.22 1.15 1x2mA6 ALA 9 H -0.04 0.06 0.21 -0.55 8.40 8.08 1x2mA6 ALA 9 HA -0.08 0.24 0.86 -0.75 4.34 4.61 1x2mA6 ALA 9 HB3 -0.05 0.04 0.07 -0.04 1.41 1.42 1x2mA6 GLN 10 H -0.06 -0.07 0.02 -0.55 8.47 7.81 1x2mA6 GLN 10 HA -0.06 0.21 0.45 -0.75 4.36 4.21 1x2mA6 GLN 10 HB2 -0.05 -0.07 0.14 -0.04 2.15 2.13 1x2mA6 GLN 10 HB3 -0.03 -0.13 0.12 -0.04 2.02 1.93 1x2mA6 GLN 10 HG2 -0.01 0.12 0.09 -0.04 2.40 2.56 1x2mA6 GLN 10 HG3 -0.02 -0.04 0.10 -0.04 2.39 2.39 1x2mA6 GLN 10 HE21 0.01 0.04 0.04 -0.04 6.97 7.02 1x2mA6 GLN 10 HE22 0.01 0.04 0.03 -0.04 7.69 7.73 1x2mA6 PRO 11 HA -0.46 0.17 0.40 -0.51 4.44 4.04 1x2mA6 PRO 11 HB2 0.18 0.03 -0.00 -0.04 2.28 2.45 1x2mA6 PRO 11 HB3 -0.14 0.19 0.15 -0.04 2.02 2.18 1x2mA6 PRO 11 HG2 0.13 -0.03 0.10 -0.04 2.03 2.18 1x2mA6 PRO 11 HG3 0.19 0.12 0.10 -0.04 2.03 2.41 1x2mA6 PRO 11 HD2 -0.00 0.00 0.26 -0.04 3.68 3.90 1x2mA6 PRO 11 HD3 -0.02 0.27 0.23 -0.04 3.65 4.09 1x2mA6 ASN 12 H -0.06 0.06 -0.14 -0.55 8.53 7.83 1x2mA6 ASN 12 HA -0.34 0.22 0.72 -0.75 4.76 4.60 1x2mA6 ASN 12 HB2 0.05 -0.01 -0.01 -0.04 2.88 2.87 1x2mA6 ASN 12 HB3 0.21 0.09 0.01 -0.04 2.79 3.06 1x2mA6 ASN 12 HD21 0.11 0.05 0.01 -0.04 7.03 7.16 1x2mA6 ASN 12 HD22 0.08 0.01 0.01 -0.04 7.74 7.80 1x2mA6 ALA 13 H -0.07 -0.02 -0.12 -0.55 8.40 7.64 1x2mA6 ALA 13 HA -0.03 0.12 0.29 -0.75 4.34 3.96 1x2mA6 ALA 13 HB3 -0.05 0.02 0.02 -0.04 1.41 1.36 1x2mA6 ILE 14 H -0.17 0.32 -0.40 -0.55 8.25 7.45 1x2mA6 ILE 14 HA -0.10 0.09 0.35 -0.75 4.18 3.76 1x2mA6 ILE 14 HB -0.27 0.00 -0.02 -0.04 1.89 1.56 1x2mA6 ILE 14 HG12 -0.10 0.08 -0.06 -0.04 1.49 1.36 1x2mA6 ILE 14 HG13 -0.14 -0.03 -0.16 -0.04 1.21 0.84 1x2mA6 ILE 14 HG23 -0.13 -0.01 -0.11 -0.04 0.93 0.64 1x2mA6 ILE 14 HD13 -0.17 -0.02 -0.11 -0.04 0.88 0.55 1x2mA6 LEU 15 H -0.46 0.24 -0.28 -0.55 8.37 7.32 1x2mA6 LEU 15 HA -0.47 -0.01 0.29 -0.75 4.35 3.40 1x2mA6 LEU 15 HB2 -1.39 0.10 0.17 -0.04 1.64 0.47 1x2mA6 LEU 15 HB3 -3.46 0.02 -0.07 -0.04 1.64 -1.91 1x2mA6 LEU 15 HG -0.71 -0.05 0.06 -0.04 1.64 0.90 1x2mA6 LEU 15 HD13 -1.08 -0.01 0.05 -0.04 0.93 -0.15 1x2mA6 LEU 15 HD23 -0.73 -0.03 -0.03 -0.04 0.89 0.07 1x2mA6 GLU 16 H -0.25 0.63 -0.44 -0.55 8.60 7.99 1x2mA6 GLU 16 HA 0.35 0.04 0.40 -0.75 4.29 4.33 1x2mA6 GLU 16 HB2 0.14 0.07 0.03 -0.04 2.09 2.28 1x2mA6 GLU 16 HB3 0.05 0.08 -0.00 -0.04 1.99 2.08 1x2mA6 GLU 16 HG2 0.07 -0.02 -0.01 -0.04 2.34 2.34 1x2mA6 GLU 16 HG3 0.10 0.00 0.04 -0.04 2.34 2.44 1x2mA6 LYS 17 H -0.02 0.46 -0.27 -0.55 8.42 8.02 1x2mA6 LYS 17 HA 0.07 0.05 0.59 -0.75 4.32 4.28 1x2mA6 LYS 17 HB2 0.01 0.01 0.12 -0.04 1.87 1.97 1x2mA6 LYS 17 HB3 -0.02 0.14 0.29 -0.04 1.79 2.16 1x2mA6 LYS 17 HG2 0.02 -0.03 -0.27 -0.04 1.46 1.15 1x2mA6 LYS 17 HG3 0.03 -0.05 0.01 -0.04 1.46 1.41 1x2mA6 LYS 17 HD2 0.00 -0.00 -0.02 -0.04 1.69 1.63 1x2mA6 LYS 17 HD3 -0.01 0.02 -0.00 -0.04 1.68 1.65 1x2mA6 LYS 17 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.91 1x2mA6 LYS 17 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.86 1x2mA6 VAL 18 H 0.04 0.66 0.06 -0.55 8.24 8.44 1x2mA6 VAL 18 HA 0.09 -0.01 0.40 -0.75 4.13 3.85 1x2mA6 VAL 18 HB 0.14 0.08 0.01 -0.04 2.12 2.31 1x2mA6 VAL 18 HG13 0.14 -0.02 0.03 -0.04 0.97 1.08 1x2mA6 VAL 18 HG23 0.02 -0.01 -0.04 -0.04 0.95 0.87 1x2mA6 PHE 19 H 0.31 0.12 -1.00 -0.55 8.34 7.23 1x2mA6 PHE 19 HA 0.38 0.38 0.58 -0.75 4.62 5.20 1x2mA6 PHE 19 HB2 0.42 0.13 0.10 -0.04 3.15 3.75 1x2mA6 PHE 19 HB3 0.23 0.13 0.07 -0.04 3.06 3.45 1x2mA6 PHE 19 HD2 0.31 0.02 -0.17 -0.04 7.28 7.40 1x2mA6 PHE 19 HE2 0.03 0.00 -0.00 -0.04 7.38 7.37 1x2mA6 PHE 19 HZ -0.04 -0.01 -0.02 -0.04 7.32 7.21 1x2mA6 THR 20 H 0.28 0.24 -0.13 -0.55 8.28 8.11 1x2mA6 THR 20 HA 0.12 0.16 0.74 -0.75 4.39 4.66 1x2mA6 THR 20 HB 0.13 -0.02 -0.01 -0.04 4.32 4.38 1x2mA6 THR 20 HG23 0.33 0.03 -0.08 -0.04 1.22 1.46 1x2mA6 ALA 21 H 0.11 0.58 0.21 -0.55 8.40 8.75 1x2mA6 ALA 21 HA 0.05 0.04 0.40 -0.75 4.34 4.07 1x2mA6 ALA 21 HB3 0.04 -0.02 0.04 -0.04 1.41 1.43 1x2mA6 ILE 22 H 0.06 0.05 -0.44 -0.55 8.25 7.38 1x2mA6 ILE 22 HA 0.01 0.16 0.84 -0.75 4.18 4.44 1x2mA6 ILE 22 HB 0.04 0.26 0.19 -0.04 1.89 2.33 1x2mA6 ILE 22 HG12 0.02 0.04 -0.17 -0.04 1.49 1.34 1x2mA6 ILE 22 HG13 0.04 -0.08 -0.06 -0.04 1.21 1.08 1x2mA6 ILE 22 HG23 -0.00 -0.03 -0.09 -0.04 0.93 0.77 1x2mA6 ILE 22 HD13 0.02 -0.02 -0.01 -0.04 0.88 0.83 1x2mA6 THR 23 H 0.02 0.60 0.00 -0.55 8.28 8.35 1x2mA6 THR 23 HA -0.07 0.09 0.33 -0.75 4.39 3.99 1x2mA6 THR 23 HB -0.03 0.22 -0.11 -0.04 4.32 4.37 1x2mA6 THR 23 HG23 -0.07 -0.04 -0.38 -0.04 1.22 0.69 1x2mA6 LYS 24 H -0.20 0.06 0.15 -0.55 8.42 7.88 1x2mA6 LYS 24 HA -1.48 0.14 0.69 -0.75 4.32 2.91 1x2mA6 LYS 24 HB2 -0.37 -0.06 0.10 -0.04 1.87 1.49 1x2mA6 LYS 24 HB3 -1.05 -0.01 0.08 -0.04 1.79 0.77 1x2mA6 LYS 24 HG2 -0.99 0.12 0.01 -0.04 1.46 0.57 1x2mA6 LYS 24 HG3 -0.26 -0.05 0.13 -0.04 1.46 1.23 1x2mA6 LYS 24 HD2 0.05 -0.04 0.03 -0.04 1.69 1.70 1x2mA6 LYS 24 HD3 0.17 0.00 0.01 -0.04 1.68 1.82 1x2mA6 LYS 24 HE2 0.16 0.00 0.00 -0.04 2.99 3.11 1x2mA6 LYS 24 HE3 0.12 0.03 -0.00 -0.04 2.99 3.10 1x2mA6 HIS 25 H 0.03 0.03 -0.05 -0.55 8.41 7.86 1x2mA6 HIS 25 HA -0.13 0.22 0.87 -0.75 4.63 4.84 1x2mA6 HIS 25 HB2 -0.08 -0.04 0.19 -0.04 3.26 3.30 1x2mA6 HIS 25 HB3 -0.06 0.02 0.07 -0.04 3.20 3.19 1x2mA6 HIS 25 HD2 0.01 -0.00 -0.03 -0.04 6.97 6.90 1x2mA6 HIS 25 HE1 -0.01 0.03 -0.01 -0.04 7.75 7.72 1x2mA6 PRO 26 HA -0.13 0.04 0.33 -0.51 4.44 4.17 1x2mA6 PRO 26 HB2 -0.25 -0.05 -0.03 -0.04 2.28 1.91 1x2mA6 PRO 26 HB3 -0.24 0.10 -0.00 -0.04 2.02 1.83 1x2mA6 PRO 26 HG2 -0.90 -0.06 -0.05 -0.04 2.03 0.98 1x2mA6 PRO 26 HG3 -1.87 0.08 -0.05 -0.04 2.03 0.14 1x2mA6 PRO 26 HD2 -0.61 0.09 0.19 -0.04 3.68 3.31 1x2mA6 PRO 26 HD3 -0.52 0.34 -0.51 -0.04 3.65 2.92 1x2mA6 ASP 27 H -0.08 0.05 0.13 -0.55 8.40 7.96 1x2mA6 ASP 27 HA -0.04 0.29 0.73 -0.75 4.63 4.85 1x2mA6 ASP 27 HB2 -0.03 -0.03 0.12 -0.04 2.71 2.73 1x2mA6 ASP 27 HB3 -0.02 -0.14 0.14 -0.04 2.70 2.64 1x2mA6 GLU 28 H -0.02 0.21 0.14 -0.55 8.60 8.38 1x2mA6 GLU 28 HA 0.00 0.11 0.36 -0.75 4.29 4.00 1x2mA6 GLU 28 HB2 0.00 0.07 0.15 -0.04 2.09 2.28 1x2mA6 GLU 28 HB3 -0.00 -0.04 0.13 -0.04 1.99 2.04 1x2mA6 GLU 28 HG2 0.01 -0.00 -0.13 -0.04 2.34 2.18 1x2mA6 GLU 28 HG3 0.02 0.00 0.04 -0.04 2.34 2.36 1x2mA6 LYS 29 H -0.01 0.10 -0.10 -0.55 8.42 7.85 1x2mA6 LYS 29 HA -0.00 0.08 0.33 -0.75 4.32 3.98 1x2mA6 LYS 29 HB2 -0.01 -0.07 0.09 -0.04 1.87 1.83 1x2mA6 LYS 29 HB3 -0.01 0.09 -0.04 -0.04 1.79 1.79 1x2mA6 LYS 29 HG2 -0.00 0.02 0.04 -0.04 1.46 1.48 1x2mA6 LYS 29 HG3 -0.01 -0.02 0.06 -0.04 1.46 1.45 1x2mA6 LYS 29 HD2 -0.01 0.03 -0.01 -0.04 1.69 1.66 1x2mA6 LYS 29 HD3 -0.00 0.03 0.01 -0.04 1.68 1.67 1x2mA6 LYS 29 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 1x2mA6 LYS 29 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.93 1x2mA6 ARG 30 H -0.02 0.02 -0.21 -0.55 8.46 7.70 1x2mA6 ARG 30 HA -0.01 0.05 0.31 -0.75 4.34 3.93 1x2mA6 ARG 30 HB2 -0.04 -0.12 0.13 -0.04 1.90 1.82 1x2mA6 ARG 30 HB3 -0.07 0.10 0.04 -0.04 1.80 1.83 1x2mA6 ARG 30 HG2 -0.01 0.05 -0.08 -0.04 1.67 1.59 1x2mA6 ARG 30 HG3 -0.01 -0.00 0.04 -0.04 1.67 1.66 1x2mA6 ARG 30 HD2 -0.07 -0.08 0.02 -0.04 3.22 3.05 1x2mA6 ARG 30 HD3 -0.01 0.10 -0.01 -0.04 3.22 3.25 1x2mA6 LEU 31 H -0.02 0.45 -0.27 -0.55 8.37 7.99 1x2mA6 LEU 31 HA 0.07 -0.01 0.36 -0.75 4.35 4.02 1x2mA6 LEU 31 HB2 0.04 0.10 0.19 -0.04 1.64 1.93 1x2mA6 LEU 31 HB3 0.09 -0.08 0.06 -0.04 1.64 1.67 1x2mA6 LEU 31 HG -0.06 0.14 -0.04 -0.04 1.64 1.64 1x2mA6 LEU 31 HD13 0.02 -0.03 -0.15 -0.04 0.93 0.72 1x2mA6 LEU 31 HD23 0.06 -0.02 -0.07 -0.04 0.89 0.83 1x2mA6 GLU 32 H 0.01 0.58 0.03 -0.55 8.60 8.68 1x2mA6 GLU 32 HA 0.02 -0.10 0.36 -0.75 4.29 3.82 1x2mA6 GLU 32 HB2 0.00 0.23 0.16 -0.04 2.09 2.44 1x2mA6 GLU 32 HB3 0.01 -0.04 0.04 -0.04 1.99 1.96 1x2mA6 GLU 32 HG2 0.02 0.10 0.09 -0.04 2.34 2.50 1x2mA6 GLU 32 HG3 0.01 -0.08 -0.02 -0.04 2.34 2.20 1x2mA6 GLY 33 H -0.00 0.45 -0.51 -0.55 8.43 7.82 1x2mA6 GLY 33 HA2 -0.02 0.00 0.44 -0.51 4.01 3.92 1x2mA6 GLY 33 HA3 -0.02 0.05 0.32 -0.51 4.01 3.86 1x2mA6 LEU 34 H -0.01 0.47 0.11 -0.55 8.37 8.39 1x2mA6 LEU 34 HA -0.11 -0.00 0.46 -0.75 4.35 3.95 1x2mA6 LEU 34 HB2 0.01 0.13 0.20 -0.04 1.64 1.94 1x2mA6 LEU 34 HB3 -0.14 -0.07 -0.05 -0.04 1.64 1.33 1x2mA6 LEU 34 HG -0.02 0.04 0.00 -0.04 1.64 1.62 1x2mA6 LEU 34 HD13 0.10 -0.01 -0.06 -0.04 0.93 0.92 1x2mA6 LEU 34 HD23 -0.19 -0.03 -0.04 -0.04 0.89 0.59 1x2mA6 SER 35 H -0.02 0.55 -0.24 -0.55 8.46 8.20 1x2mA6 SER 35 HA -0.03 -0.09 0.19 -0.75 4.49 3.80 1x2mA6 SER 35 HB2 0.03 -0.19 -0.01 -0.04 3.95 3.74 1x2mA6 SER 35 HB3 -0.00 0.33 0.09 -0.04 3.93 4.31 1x2mA6 LYS 36 H -0.06 0.31 -0.68 -0.55 8.42 7.44 1x2mA6 LYS 36 HA -0.05 0.05 0.48 -0.75 4.32 4.04 1x2mA6 LYS 36 HB2 -0.06 0.24 0.22 -0.04 1.87 2.23 1x2mA6 LYS 36 HB3 -0.06 -0.01 0.02 -0.04 1.79 1.70 1x2mA6 LYS 36 HG2 -0.02 -0.01 0.03 -0.04 1.46 1.41 1x2mA6 LYS 36 HG3 -0.03 -0.02 0.05 -0.04 1.46 1.43 1x2mA6 LYS 36 HD2 -0.03 0.03 0.06 -0.04 1.69 1.71 1x2mA6 LYS 36 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.60 1x2mA6 LYS 36 HE2 -0.02 -0.03 0.01 -0.04 2.99 2.91 1x2mA6 LYS 36 HE3 -0.03 0.02 0.00 -0.04 2.99 2.94 1x2mA6 GLN 37 H -0.12 0.18 0.14 -0.55 8.47 8.12 1x2mA6 GLN 37 HA -0.14 0.04 0.42 -0.75 4.36 3.93 1x2mA6 GLN 37 HB2 -0.19 -0.04 0.21 -0.04 2.15 2.09 1x2mA6 GLN 37 HB3 -0.20 0.03 -0.01 -0.04 2.02 1.80 1x2mA6 GLN 37 HG2 -0.11 -0.01 0.04 -0.04 2.40 2.28 1x2mA6 GLN 37 HG3 -0.10 0.01 0.07 -0.04 2.39 2.33 1x2mA6 GLN 37 HE21 -0.09 -0.05 -0.01 -0.04 6.97 6.77 1x2mA6 GLN 37 HE22 -0.06 0.02 -0.11 -0.04 7.69 7.49 1x2mA6 LEU 38 H -0.37 0.58 -0.07 -0.55 8.37 7.96 1x2mA6 LEU 38 HA -0.87 0.04 0.43 -0.75 4.35 3.20 1x2mA6 LEU 38 HB2 -0.86 -0.10 -0.18 -0.04 1.64 0.46 1x2mA6 LEU 38 HB3 -2.63 -0.02 0.02 -0.04 1.64 -1.03 1x2mA6 LEU 38 HG -0.45 0.06 -0.03 -0.04 1.64 1.18 1x2mA6 LEU 38 HD13 -0.37 -0.02 -0.10 -0.04 0.93 0.41 1x2mA6 LEU 38 HD23 -0.69 0.04 0.03 -0.04 0.89 0.23 1x2mA6 ASP 39 H -0.28 0.19 -0.70 -0.55 8.40 7.06 1x2mA6 ASP 39 HA -0.05 0.11 0.42 -0.75 4.63 4.36 1x2mA6 ASP 39 HB2 -0.06 0.09 -0.11 -0.04 2.71 2.59 1x2mA6 ASP 39 HB3 0.03 0.15 0.12 -0.04 2.70 2.96 1x2mA6 TRP 40 H -0.12 0.04 -0.28 -0.55 7.97 7.06 1x2mA6 TRP 40 HA 0.00 0.22 0.85 -0.75 4.62 4.95 1x2mA6 TRP 40 HB2 0.01 -0.06 -0.19 -0.04 3.23 2.95 1x2mA6 TRP 40 HB3 0.02 -0.14 0.05 -0.04 3.23 3.11 1x2mA6 TRP 40 HD1 -0.01 0.17 -0.65 -0.04 7.22 6.70 1x2mA6 TRP 40 HE1 -0.02 -0.05 0.02 -0.04 10.20 10.11 1x2mA6 TRP 40 HE3 0.00 -0.07 -0.24 -0.04 7.59 7.25 1x2mA6 TRP 40 HZ2 -0.04 -0.04 0.02 -0.04 7.44 7.33 1x2mA6 TRP 40 HZ3 -0.10 -0.00 -0.02 -0.04 7.13 6.96 1x2mA6 TRP 40 HH2 -0.09 -0.06 -0.09 -0.04 7.19 6.91 1x2mA6 ASP 41 H 0.24 0.13 0.13 -0.55 8.40 8.35 1x2mA6 ASP 41 HA 0.11 0.24 0.69 -0.75 4.63 4.91 1x2mA6 ASP 41 HB2 0.09 0.00 0.17 -0.04 2.71 2.93 1x2mA6 ASP 41 HB3 0.08 -0.10 0.08 -0.04 2.70 2.71 1x2mA6 VAL 42 H 0.08 0.27 0.16 -0.55 8.24 8.20 1x2mA6 VAL 42 HA 0.10 0.09 0.27 -0.75 4.13 3.82 1x2mA6 VAL 42 HB 0.06 -0.01 0.08 -0.04 2.12 2.20 1x2mA6 VAL 42 HG13 0.05 0.01 -0.03 -0.04 0.97 0.96 1x2mA6 VAL 42 HG23 0.04 0.03 0.10 -0.04 0.95 1.08 1x2mA6 ARG 43 H 0.08 0.04 -0.44 -0.55 8.46 7.59 1x2mA6 ARG 43 HA 0.09 0.12 0.51 -0.75 4.34 4.31 1x2mA6 ARG 43 HB2 0.06 -0.02 0.02 -0.04 1.90 1.92 1x2mA6 ARG 43 HB3 0.06 0.07 0.00 -0.04 1.80 1.89 1x2mA6 ARG 43 HG2 0.05 -0.09 -0.02 -0.04 1.67 1.57 1x2mA6 ARG 43 HG3 0.04 0.06 -0.00 -0.04 1.67 1.73 1x2mA6 ARG 43 HD2 0.04 0.05 -0.00 -0.04 3.22 3.27 1x2mA6 ARG 43 HD3 0.06 -0.00 -0.01 -0.04 3.22 3.22 1x2mA6 SER 44 H 0.12 0.11 -0.15 -0.55 8.46 8.00 1x2mA6 SER 44 HA 0.07 0.08 0.41 -0.75 4.49 4.30 1x2mA6 SER 44 HB2 0.25 -0.00 0.14 -0.04 3.95 4.30 1x2mA6 SER 44 HB3 -0.02 0.08 0.07 -0.04 3.93 4.02 1x2mA6 ILE 45 H 0.24 0.41 -0.40 -0.55 8.25 7.95 1x2mA6 ILE 45 HA 0.48 0.10 0.39 -0.75 4.18 4.40 1x2mA6 ILE 45 HB 0.24 0.06 0.07 -0.04 1.89 2.22 1x2mA6 ILE 45 HG12 0.19 -0.00 -0.22 -0.04 1.49 1.42 1x2mA6 ILE 45 HG13 0.23 0.16 -0.32 -0.04 1.21 1.24 1x2mA6 ILE 45 HG23 0.30 0.00 -0.11 -0.04 0.93 1.08 1x2mA6 ILE 45 HD13 0.07 -0.04 -0.22 -0.04 0.88 0.65 1x2mA6 GLN 46 H 0.24 0.37 -0.04 -0.55 8.47 8.49 1x2mA6 GLN 46 HA 0.41 0.03 0.36 -0.75 4.36 4.40 1x2mA6 GLN 46 HB2 0.15 0.11 0.11 -0.04 2.15 2.48 1x2mA6 GLN 46 HB3 0.15 -0.00 0.03 -0.04 2.02 2.16 1x2mA6 GLN 46 HG2 0.09 0.01 0.03 -0.04 2.40 2.50 1x2mA6 GLN 46 HG3 0.15 0.08 0.15 -0.04 2.39 2.73 1x2mA6 GLN 46 HE21 0.08 0.24 -0.10 -0.04 6.97 7.15 1x2mA6 GLN 46 HE22 0.06 -0.08 -0.12 -0.04 7.69 7.51 1x2mA6 ARG 47 H 0.20 0.31 -0.57 -0.55 8.46 7.84 1x2mA6 ARG 47 HA 0.11 -0.01 0.31 -0.75 4.34 4.00 1x2mA6 ARG 47 HB2 0.12 0.30 0.07 -0.04 1.90 2.36 1x2mA6 ARG 47 HB3 0.06 -0.02 -0.03 -0.04 1.80 1.78 1x2mA6 ARG 47 HG2 0.05 -0.04 0.03 -0.04 1.67 1.67 1x2mA6 ARG 47 HG3 0.07 0.15 0.05 -0.04 1.67 1.90 1x2mA6 ARG 47 HD2 0.01 -0.05 -0.02 -0.04 3.22 3.12 1x2mA6 ARG 47 HD3 -0.00 0.02 0.02 -0.04 3.22 3.22 1x2mA6 TRP 48 H 0.40 0.58 -0.25 -0.55 7.97 8.16 1x2mA6 TRP 48 HA 0.01 0.03 0.49 -0.75 4.62 4.41 1x2mA6 TRP 48 HB2 0.15 -0.02 0.11 -0.04 3.23 3.44 1x2mA6 TRP 48 HB3 0.05 0.11 0.15 -0.04 3.23 3.51 1x2mA6 TRP 48 HD1 0.07 -0.01 -0.00 -0.04 7.22 7.23 1x2mA6 TRP 48 HE1 -0.04 -0.05 -0.02 -0.04 10.20 10.05 1x2mA6 TRP 48 HE3 -0.97 0.03 -0.33 -0.04 7.59 6.29 1x2mA6 TRP 48 HZ2 -0.18 -0.01 -0.09 -0.04 7.44 7.12 1x2mA6 TRP 48 HZ3 -0.84 0.09 -0.08 -0.04 7.13 6.26 1x2mA6 TRP 48 HH2 -0.27 0.06 -0.30 -0.04 7.19 6.63 1x2mA6 PHE 49 H 0.58 0.29 -0.07 -0.55 8.34 8.59 1x2mA6 PHE 49 HA 0.21 0.06 0.48 -0.75 4.62 4.61 1x2mA6 PHE 49 HB2 0.25 -0.03 0.23 -0.04 3.15 3.56 1x2mA6 PHE 49 HB3 0.18 0.07 0.05 -0.04 3.06 3.32 1x2mA6 PHE 49 HD2 0.39 0.04 -0.02 -0.04 7.28 7.64 1x2mA6 PHE 49 HE2 0.23 0.01 -0.04 -0.04 7.38 7.54 1x2mA6 PHE 49 HZ 0.10 -0.05 -0.10 -0.04 7.32 7.23 1x2mA6 ARG 50 H 0.25 0.69 0.09 -0.55 8.46 8.94 1x2mA6 ARG 50 HA 0.09 0.01 0.33 -0.75 4.34 4.02 1x2mA6 ARG 50 HB2 0.06 -0.03 0.02 -0.04 1.90 1.90 1x2mA6 ARG 50 HB3 0.11 -0.04 0.06 -0.04 1.80 1.89 1x2mA6 ARG 50 HG2 0.10 0.14 0.10 -0.04 1.67 1.96 1x2mA6 ARG 50 HG3 0.02 0.05 -0.10 -0.04 1.67 1.60 1x2mA6 ARG 50 HD2 0.04 -0.00 0.01 -0.04 3.22 3.22 1x2mA6 ARG 50 HD3 0.04 -0.02 -0.05 -0.04 3.22 3.15 1x2mA6 GLN 51 H -0.05 0.31 -0.51 -0.55 8.47 7.68 1x2mA6 GLN 51 HA -0.09 0.03 0.51 -0.75 4.36 4.05 1x2mA6 GLN 51 HB2 -0.20 0.14 0.17 -0.04 2.15 2.22 1x2mA6 GLN 51 HB3 -0.19 -0.05 -0.02 -0.04 2.02 1.72 1x2mA6 GLN 51 HG2 -0.04 -0.00 0.03 -0.04 2.40 2.35 1x2mA6 GLN 51 HG3 -0.06 -0.04 0.02 -0.04 2.39 2.27 1x2mA6 GLN 51 HE21 -0.05 -0.01 -0.02 -0.04 6.97 6.85 1x2mA6 GLN 51 HE22 -0.06 -0.01 -0.02 -0.04 7.69 7.56 1x2mA6 ARG 52 H -0.50 0.60 -0.01 -0.55 8.46 8.00 1x2mA6 ARG 52 HA -0.71 -0.06 0.37 -0.75 4.34 3.18 1x2mA6 ARG 52 HB2 -1.43 0.20 0.29 -0.04 1.90 0.91 1x2mA6 ARG 52 HB3 -0.43 -0.00 0.18 -0.04 1.80 1.51 1x2mA6 ARG 52 HG2 -1.64 -0.06 0.03 -0.04 1.67 -0.05 1x2mA6 ARG 52 HG3 -1.35 -0.01 -0.02 -0.04 1.67 0.25 1x2mA6 ARG 52 HD2 -1.10 -0.03 -0.06 -0.04 3.22 1.99 1x2mA6 ARG 52 HD3 -0.97 0.06 -0.35 -0.04 3.22 1.92 1x2mA6 ARG 53 H -0.07 0.44 -0.15 -0.55 8.46 8.13 1x2mA6 ARG 53 HA 0.02 0.00 0.40 -0.75 4.34 4.01 1x2mA6 ARG 53 HB2 0.04 0.09 0.08 -0.04 1.90 2.06 1x2mA6 ARG 53 HB3 0.07 -0.00 -0.04 -0.04 1.80 1.78 1x2mA6 ARG 53 HG2 0.24 -0.02 0.03 -0.04 1.67 1.87 1x2mA6 ARG 53 HG3 0.37 0.03 0.03 -0.04 1.67 2.05 1x2mA6 ARG 53 HD2 0.03 -0.01 -0.03 -0.04 3.22 3.16 1x2mA6 ARG 53 HD3 -0.96 -0.09 -0.10 -0.04 3.22 2.03 1x2mA6 ASN 54 H -0.06 0.25 -0.20 -0.55 8.53 7.97 1x2mA6 ASN 54 HA -0.02 -0.02 0.35 -0.75 4.76 4.32 1x2mA6 ASN 54 HB2 -0.07 0.07 0.27 -0.04 2.88 3.12 1x2mA6 ASN 54 HB3 -0.05 -0.06 -0.02 -0.04 2.79 2.62 1x2mA6 ASN 54 HD21 -0.02 -0.05 -0.04 -0.04 7.03 6.88 1x2mA6 ASN 54 HD22 0.00 -0.10 -0.01 -0.04 7.74 7.59 1x2mA6 GLN 55 H -0.14 0.67 -0.29 -0.55 8.47 8.17 1x2mA6 GLN 55 HA -0.08 -0.08 0.31 -0.75 4.36 3.75 1x2mA6 GLN 55 HB2 -0.20 0.20 0.12 -0.04 2.15 2.23 1x2mA6 GLN 55 HB3 -0.13 -0.14 0.01 -0.04 2.02 1.72 1x2mA6 GLN 55 HG2 -0.15 -0.08 -0.04 -0.04 2.40 2.08 1x2mA6 GLN 55 HG3 -0.28 0.15 -0.19 -0.04 2.39 2.03 1x2mA6 GLN 55 HE21 -0.27 -0.01 -0.13 -0.04 6.97 6.51 1x2mA6 GLN 55 HE22 -0.18 -0.07 -0.04 -0.04 7.69 7.35 1x2mA6 GLU 56 H -0.09 0.33 -0.26 -0.55 8.60 8.03 1x2mA6 GLU 56 HA -0.05 -0.19 0.36 -0.75 4.29 3.66 1x2mA6 GLU 56 HB2 -0.00 0.12 0.15 -0.04 2.09 2.32 1x2mA6 GLU 56 HB3 0.00 -0.06 0.06 -0.04 1.99 1.95 1x2mA6 GLU 56 HG2 -0.03 -0.12 0.09 -0.04 2.34 2.23 1x2mA6 GLU 56 HG3 -0.06 0.15 0.26 -0.04 2.34 2.65 1x2mA6 LYS 57 H -0.03 -0.08 0.20 -0.55 8.42 7.96 1x2mA6 LYS 57 HA -0.02 0.10 0.45 -0.75 4.32 4.10 1x2mA6 LYS 57 HB2 -0.01 -0.10 0.12 -0.04 1.87 1.84 1x2mA6 LYS 57 HB3 -0.01 0.04 -0.04 -0.04 1.79 1.73 1x2mA6 LYS 57 HG2 -0.01 -0.07 0.05 -0.04 1.46 1.39 1x2mA6 LYS 57 HG3 -0.02 0.04 0.12 -0.04 1.46 1.56 1x2mA6 LYS 57 HD2 -0.03 -0.05 0.04 -0.04 1.69 1.61 1x2mA6 LYS 57 HD3 -0.03 0.17 0.11 -0.04 1.68 1.89 1x2mA6 LYS 57 HE2 -0.02 -0.02 0.08 -0.04 2.99 2.98 1x2mA6 LYS 57 HE3 -0.02 -0.03 0.03 -0.04 2.99 2.93 1x2mA6 PRO 58 HA -0.00 0.09 0.49 -0.51 4.44 4.50 1x2mA6 PRO 58 HB2 -0.00 -0.03 0.05 -0.04 2.28 2.26 1x2mA6 PRO 58 HB3 -0.00 0.04 0.13 -0.04 2.02 2.15 1x2mA6 PRO 58 HG2 -0.01 -0.03 0.18 -0.04 2.03 2.14 1x2mA6 PRO 58 HG3 -0.01 0.01 0.12 -0.04 2.03 2.11 1x2mA6 PRO 58 HD2 -0.01 0.01 0.25 -0.04 3.68 3.88 1x2mA6 PRO 58 HD3 -0.01 0.22 0.22 -0.04 3.65 4.04 1x2mA6 SER 59 H 0.01 0.28 0.20 -0.55 8.46 8.40 1x2mA6 SER 59 HA 0.00 0.02 0.60 -0.75 4.49 4.36 1x2mA6 SER 59 HB2 0.00 -0.07 0.01 -0.04 3.95 3.85 1x2mA6 SER 59 HB3 0.00 0.09 -0.33 -0.04 3.93 3.65 1x2mA6 GLY 60 H 0.00 0.15 0.09 -0.55 8.43 8.13 1x2mA6 GLY 60 HA2 0.01 0.01 0.38 -0.51 4.01 3.90 1x2mA6 GLY 60 HA3 0.01 0.14 0.53 -0.51 4.01 4.18 1x2mA6 PRO 61 HA 0.00 0.04 0.44 -0.51 4.44 4.42 1x2mA6 PRO 61 HB2 0.00 0.12 0.09 -0.04 2.28 2.45 1x2mA6 PRO 61 HB3 0.00 -0.00 0.13 -0.04 2.02 2.11 1x2mA6 PRO 61 HG2 0.01 0.06 -0.02 -0.04 2.03 2.03 1x2mA6 PRO 61 HG3 0.01 0.02 0.06 -0.04 2.03 2.08 1x2mA6 PRO 61 HD2 0.01 0.14 0.21 -0.04 3.68 3.99 1x2mA6 PRO 61 HD3 0.01 0.10 0.16 -0.04 3.65 3.88 1x2mA6 SER 62 H 0.00 0.06 0.17 -0.55 8.46 8.15 1x2mA6 SER 62 HA 0.00 0.20 0.72 -0.75 4.49 4.66 1x2mA6 SER 62 HB2 0.00 -0.04 0.05 -0.04 3.95 3.92 1x2mA6 SER 62 HB3 0.00 0.02 0.03 -0.04 3.93 3.95 1x2mA6 SER 63 H 0.00 0.22 0.16 -0.55 8.46 8.30 1x2mA6 SER 63 HA 0.00 0.14 0.91 -0.75 4.49 4.79 1x2mA6 SER 63 HB2 0.00 0.07 -0.13 -0.04 3.95 3.86 1x2mA6 SER 63 HB3 0.00 0.01 0.06 -0.04 3.93 3.96 1x2mA6 GLY 64 H 0.00 0.15 0.04 -0.55 8.43 8.07 1x2mA6 GLY 64 HA2 0.00 0.10 0.19 -0.51 4.01 3.79 1x2mA6 GLY 64 HA3 0.00 0.13 0.26 -0.51 4.01 3.88