============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 10 1.000 -1.075 4.116 1.489 -99.200 -91.000 TYR 16 0.840 3.941 -10.174 1.295 -99.200 -91.000 PHE 26 1.000 4.640 -5.031 -0.911 -99.200 -91.000 TRP 42 1.040 -6.231 -10.242 4.276 -99.200 -91.000 TRP6 42 1.020 -4.408 -11.083 3.058 -99.200 -91.000 TRP 43 1.040 -5.506 -1.822 3.342 -99.200 -91.000 TRP6 43 1.020 -4.100 0.035 3.642 -99.200 -91.000 TRP 44 1.040 -7.866 -4.837 -5.911 -99.200 -91.000 TRP6 44 1.020 -7.775 -7.101 -6.524 -99.200 -91.000 TYR 53 0.840 -8.045 -9.085 -2.202 -99.200 -91.000 HIS 58 0.900 4.595 -7.005 5.473 -99.200 -91.000 HIS 62 0.900 7.184 8.400 0.685 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x2pA6 GLY 1 HA2 -0.00 -0.02 0.15 -0.51 4.01 3.63 1x2pA6 GLY 1 HA3 -0.00 -0.10 0.20 -0.51 4.01 3.60 1x2pA6 SER 2 H -0.00 0.11 0.07 -0.55 8.46 8.09 1x2pA6 SER 2 HA -0.00 0.15 0.84 -0.75 4.49 4.72 1x2pA6 SER 2 HB2 -0.01 -0.02 0.11 -0.04 3.95 3.99 1x2pA6 SER 2 HB3 -0.00 -0.00 -0.00 -0.04 3.93 3.88 1x2pA6 SER 3 H -0.00 0.22 0.15 -0.55 8.46 8.27 1x2pA6 SER 3 HA -0.00 0.21 0.99 -0.75 4.49 4.94 1x2pA6 SER 3 HB2 -0.00 -0.02 0.14 -0.04 3.95 4.03 1x2pA6 SER 3 HB3 -0.00 -0.01 -0.01 -0.04 3.93 3.86 1x2pA6 GLY 4 H -0.00 0.37 0.14 -0.55 8.43 8.39 1x2pA6 GLY 4 HA2 0.00 0.09 0.62 -0.51 4.01 4.22 1x2pA6 GLY 4 HA3 0.00 0.03 0.17 -0.51 4.01 3.71 1x2pA6 SER 5 H 0.00 0.11 0.10 -0.55 8.46 8.12 1x2pA6 SER 5 HA 0.00 0.11 0.51 -0.75 4.49 4.36 1x2pA6 SER 5 HB2 0.00 -0.01 0.14 -0.04 3.95 4.04 1x2pA6 SER 5 HB3 0.00 -0.02 0.18 -0.04 3.93 4.05 1x2pA6 SER 6 H 0.00 0.16 0.05 -0.55 8.46 8.13 1x2pA6 SER 6 HA 0.00 0.10 0.41 -0.75 4.49 4.24 1x2pA6 SER 6 HB2 0.00 -0.02 -0.39 -0.04 3.95 3.51 1x2pA6 SER 6 HB3 0.01 -0.02 -0.08 -0.04 3.93 3.80 1x2pA6 GLY 7 H -0.00 0.16 0.05 -0.55 8.43 8.08 1x2pA6 GLY 7 HA2 -0.00 0.15 0.28 -0.51 4.01 3.92 1x2pA6 GLY 7 HA3 0.00 0.16 0.75 -0.51 4.01 4.42 1x2pA6 GLU 8 H -0.01 0.28 -0.09 -0.55 8.60 8.23 1x2pA6 GLU 8 HA 0.08 0.19 0.94 -0.75 4.29 4.74 1x2pA6 GLU 8 HB2 -0.06 0.25 0.13 -0.04 2.09 2.37 1x2pA6 GLU 8 HB3 0.25 -0.03 -0.07 -0.04 1.99 2.10 1x2pA6 GLU 8 HG2 0.15 0.00 0.01 -0.04 2.34 2.46 1x2pA6 GLU 8 HG3 0.02 0.01 -0.10 -0.04 2.34 2.23 1x2pA6 GLU 9 H 0.07 0.17 0.12 -0.55 8.60 8.41 1x2pA6 GLU 9 HA 0.08 0.20 0.73 -0.75 4.29 4.55 1x2pA6 GLU 9 HB2 -0.00 -0.02 0.10 -0.04 2.09 2.13 1x2pA6 GLU 9 HB3 -0.05 -0.01 0.03 -0.04 1.99 1.91 1x2pA6 GLU 9 HG2 -0.02 0.01 -0.05 -0.04 2.34 2.23 1x2pA6 GLU 9 HG3 0.01 0.05 -0.11 -0.04 2.34 2.25 1x2pA6 PHE 10 H 0.15 0.95 0.44 -0.55 8.34 9.32 1x2pA6 PHE 10 HA -0.10 0.23 0.88 -0.75 4.62 4.87 1x2pA6 PHE 10 HB2 -0.02 0.11 -0.07 -0.04 3.15 3.13 1x2pA6 PHE 10 HB3 -0.02 -0.14 -0.04 -0.04 3.06 2.82 1x2pA6 PHE 10 HD2 0.05 -0.13 -0.64 -0.04 7.28 6.52 1x2pA6 PHE 10 HE2 0.12 0.01 -0.15 -0.04 7.38 7.31 1x2pA6 PHE 10 HZ 0.05 0.02 -0.11 -0.04 7.32 7.24 1x2pA6 VAL 11 H -0.01 -0.03 0.27 -0.55 8.24 7.92 1x2pA6 VAL 11 HA -0.05 0.55 1.00 -0.75 4.13 4.88 1x2pA6 VAL 11 HB -0.15 -0.19 0.14 -0.04 2.12 1.88 1x2pA6 VAL 11 HG13 0.07 -0.06 -0.15 -0.04 0.97 0.79 1x2pA6 VAL 11 HG23 -0.16 0.12 -0.15 -0.04 0.95 0.72 1x2pA6 ALA 12 H -0.01 0.32 0.10 -0.55 8.40 8.28 1x2pA6 ALA 12 HA 0.06 0.21 0.63 -0.75 4.34 4.49 1x2pA6 ALA 12 HB3 0.26 0.05 -0.11 -0.04 1.41 1.56 1x2pA6 ILE 13 H 0.08 0.74 0.38 -0.55 8.25 8.90 1x2pA6 ILE 13 HA 0.06 0.01 0.37 -0.75 4.18 3.87 1x2pA6 ILE 13 HB 0.00 -0.02 0.05 -0.04 1.89 1.89 1x2pA6 ILE 13 HG12 -0.01 -0.02 -0.37 -0.04 1.49 1.04 1x2pA6 ILE 13 HG13 -0.01 -0.06 0.00 -0.04 1.21 1.10 1x2pA6 ILE 13 HG23 0.03 0.00 -0.27 -0.04 0.93 0.65 1x2pA6 ILE 13 HD13 -0.10 0.02 -0.04 -0.04 0.88 0.72 1x2pA6 ALA 14 H 0.18 0.21 -0.38 -0.55 8.40 7.87 1x2pA6 ALA 14 HA 0.09 0.05 0.48 -0.75 4.34 4.20 1x2pA6 ALA 14 HB3 0.04 0.06 -0.03 -0.04 1.41 1.43 1x2pA6 ASP 15 H 0.09 0.15 0.18 -0.55 8.40 8.27 1x2pA6 ASP 15 HA 0.11 -0.03 0.51 -0.75 4.63 4.47 1x2pA6 ASP 15 HB2 0.01 0.13 0.21 -0.04 2.71 3.02 1x2pA6 ASP 15 HB3 0.05 -0.07 0.24 -0.04 2.70 2.88 1x2pA6 TYR 16 H -0.15 0.44 0.35 -0.55 8.29 8.38 1x2pA6 TYR 16 HA -0.22 0.20 0.86 -0.75 4.56 4.65 1x2pA6 TYR 16 HB2 -0.69 0.07 -0.08 -0.04 3.06 2.33 1x2pA6 TYR 16 HB3 -1.18 -0.08 0.08 -0.04 2.98 1.76 1x2pA6 TYR 16 HD2 -0.78 -0.03 -0.02 -0.04 7.15 6.28 1x2pA6 TYR 16 HE2 -0.17 0.01 -0.07 -0.04 6.85 6.57 1x2pA6 ALA 17 H -1.51 0.22 0.08 -0.55 8.40 6.65 1x2pA6 ALA 17 HA -0.43 0.11 0.85 -0.75 4.34 4.11 1x2pA6 ALA 17 HB3 -0.29 0.02 -0.05 -0.04 1.41 1.05 1x2pA6 ALA 18 H -0.23 0.12 -0.02 -0.55 8.40 7.72 1x2pA6 ALA 18 HA 0.13 -0.04 0.38 -0.75 4.34 4.06 1x2pA6 ALA 18 HB3 0.10 0.05 -0.15 -0.04 1.41 1.37 1x2pA6 THR 19 H 0.08 0.07 0.25 -0.55 8.28 8.13 1x2pA6 THR 19 HA -0.05 0.19 0.66 -0.75 4.39 4.43 1x2pA6 THR 19 HB 0.06 -0.05 0.17 -0.04 4.32 4.46 1x2pA6 THR 19 HG23 0.04 -0.01 -0.03 -0.04 1.22 1.18 1x2pA6 ASP 20 H 0.08 0.02 -0.08 -0.55 8.40 7.86 1x2pA6 ASP 20 HA 0.03 0.32 0.89 -0.75 4.63 5.11 1x2pA6 ASP 20 HB2 0.08 -0.02 -0.01 -0.04 2.71 2.71 1x2pA6 ASP 20 HB3 0.05 -0.20 0.04 -0.04 2.70 2.54 1x2pA6 GLU 21 H 0.03 0.21 0.11 -0.55 8.60 8.40 1x2pA6 GLU 21 HA 0.03 0.24 0.70 -0.75 4.29 4.50 1x2pA6 GLU 21 HB2 0.02 0.05 0.20 -0.04 2.09 2.32 1x2pA6 GLU 21 HB3 0.02 0.03 0.07 -0.04 1.99 2.07 1x2pA6 GLU 21 HG2 0.02 -0.07 -0.03 -0.04 2.34 2.23 1x2pA6 GLU 21 HG3 0.02 0.04 0.01 -0.04 2.34 2.37 1x2pA6 THR 22 H 0.06 -0.09 -0.53 -0.55 8.28 7.17 1x2pA6 THR 22 HA 0.08 0.29 0.90 -0.75 4.39 4.90 1x2pA6 THR 22 HB 0.11 0.02 0.13 -0.04 4.32 4.54 1x2pA6 THR 22 HG23 0.03 -0.03 -0.18 -0.04 1.22 1.01 1x2pA6 GLN 23 H 0.10 0.12 -0.11 -0.55 8.47 8.04 1x2pA6 GLN 23 HA 0.18 0.35 1.03 -0.75 4.36 5.17 1x2pA6 GLN 23 HB2 0.21 -0.12 0.11 -0.04 2.15 2.31 1x2pA6 GLN 23 HB3 0.28 0.10 0.13 -0.04 2.02 2.49 1x2pA6 GLN 23 HG2 0.41 0.15 -0.05 -0.04 2.40 2.86 1x2pA6 GLN 23 HG3 0.20 -0.14 -0.17 -0.04 2.39 2.24 1x2pA6 GLN 23 HE21 0.28 0.08 0.03 -0.04 6.97 7.32 1x2pA6 GLN 23 HE22 0.19 -0.09 0.02 -0.04 7.69 7.76 1x2pA6 LEU 24 H 0.13 0.35 0.19 -0.55 8.37 8.49 1x2pA6 LEU 24 HA 0.08 0.20 0.83 -0.75 4.35 4.71 1x2pA6 LEU 24 HB2 0.11 0.02 -0.10 -0.04 1.64 1.62 1x2pA6 LEU 24 HB3 0.15 0.02 -0.14 -0.04 1.64 1.63 1x2pA6 LEU 24 HG -0.07 -0.01 -0.36 -0.04 1.64 1.16 1x2pA6 LEU 24 HD13 -0.12 -0.00 -0.32 -0.04 0.93 0.44 1x2pA6 LEU 24 HD23 -0.01 0.03 -0.22 -0.04 0.89 0.65 1x2pA6 SER 25 H 0.10 0.24 0.14 -0.55 8.46 8.39 1x2pA6 SER 25 HA -0.03 0.15 0.96 -0.75 4.49 4.81 1x2pA6 SER 25 HB2 -0.07 0.16 0.06 -0.04 3.95 4.06 1x2pA6 SER 25 HB3 -0.04 -0.24 0.03 -0.04 3.93 3.64 1x2pA6 PHE 26 H -0.67 0.20 0.16 -0.55 8.34 7.48 1x2pA6 PHE 26 HA 0.04 0.21 0.78 -0.75 4.62 4.90 1x2pA6 PHE 26 HB2 0.04 -0.01 0.04 -0.04 3.15 3.18 1x2pA6 PHE 26 HB3 0.02 0.06 -0.15 -0.04 3.06 2.95 1x2pA6 PHE 26 HD2 0.03 -0.02 -0.44 -0.04 7.28 6.82 1x2pA6 PHE 26 HE2 -0.07 0.07 -0.12 -0.04 7.38 7.21 1x2pA6 PHE 26 HZ -0.28 -0.03 -0.10 -0.04 7.32 6.87 1x2pA6 LEU 27 H 0.24 0.21 0.18 -0.55 8.37 8.45 1x2pA6 LEU 27 HA 0.11 0.11 1.03 -0.75 4.35 4.85 1x2pA6 LEU 27 HB2 0.06 0.06 0.06 -0.04 1.64 1.77 1x2pA6 LEU 27 HB3 0.08 -0.03 0.04 -0.04 1.64 1.69 1x2pA6 LEU 27 HG 0.08 0.09 -0.32 -0.04 1.64 1.45 1x2pA6 LEU 27 HD13 0.06 -0.02 0.04 -0.04 0.93 0.97 1x2pA6 LEU 27 HD23 0.04 -0.00 -0.02 -0.04 0.89 0.87 1x2pA6 ARG 28 H 0.12 0.07 0.03 -0.55 8.46 8.12 1x2pA6 ARG 28 HA 0.16 0.15 0.22 -0.75 4.34 4.11 1x2pA6 ARG 28 HB2 0.10 -0.18 -0.02 -0.04 1.90 1.75 1x2pA6 ARG 28 HB3 0.07 -0.03 0.08 -0.04 1.80 1.88 1x2pA6 ARG 28 HG2 0.07 -0.01 -0.34 -0.04 1.67 1.35 1x2pA6 ARG 28 HG3 0.08 0.21 -0.17 -0.04 1.67 1.74 1x2pA6 ARG 28 HD2 0.04 0.19 -0.03 -0.04 3.22 3.39 1x2pA6 ARG 28 HD3 0.05 -0.10 -0.01 -0.04 3.22 3.12 1x2pA6 GLY 29 H 0.09 0.29 0.24 -0.55 8.43 8.50 1x2pA6 GLY 29 HA2 0.08 -0.01 0.35 -0.51 4.01 3.92 1x2pA6 GLY 29 HA3 0.07 0.17 0.74 -0.51 4.01 4.48 1x2pA6 GLU 30 H 0.10 0.78 -0.10 -0.55 8.60 8.83 1x2pA6 GLU 30 HA 0.04 0.03 0.41 -0.75 4.29 4.02 1x2pA6 GLU 30 HB2 0.15 0.02 0.18 -0.04 2.09 2.40 1x2pA6 GLU 30 HB3 0.06 0.01 -0.06 -0.04 1.99 1.96 1x2pA6 GLU 30 HG2 0.07 0.06 0.08 -0.04 2.34 2.51 1x2pA6 GLU 30 HG3 0.12 0.06 0.17 -0.04 2.34 2.64 1x2pA6 LYS 31 H 0.01 0.10 0.21 -0.55 8.42 8.18 1x2pA6 LYS 31 HA -0.04 0.29 0.72 -0.75 4.32 4.54 1x2pA6 LYS 31 HB2 -0.00 -0.06 0.23 -0.04 1.87 2.00 1x2pA6 LYS 31 HB3 -0.02 -0.02 0.07 -0.04 1.79 1.79 1x2pA6 LYS 31 HG2 -0.01 -0.03 0.01 -0.04 1.46 1.39 1x2pA6 LYS 31 HG3 -0.05 0.06 -0.01 -0.04 1.46 1.42 1x2pA6 LYS 31 HD2 0.02 -0.03 0.13 -0.04 1.69 1.76 1x2pA6 LYS 31 HD3 0.02 -0.04 0.05 -0.04 1.68 1.67 1x2pA6 LYS 31 HE2 0.06 -0.04 -0.02 -0.04 2.99 2.95 1x2pA6 LYS 31 HE3 0.07 0.18 0.03 -0.04 2.99 3.23 1x2pA6 ILE 32 H -0.07 0.77 0.42 -0.55 8.25 8.81 1x2pA6 ILE 32 HA -0.11 0.10 0.72 -0.75 4.18 4.14 1x2pA6 ILE 32 HB -0.20 -0.06 -0.13 -0.04 1.89 1.45 1x2pA6 ILE 32 HG12 -0.28 0.32 -0.16 -0.04 1.49 1.32 1x2pA6 ILE 32 HG13 -0.94 -0.07 -0.19 -0.04 1.21 -0.04 1x2pA6 ILE 32 HG23 -0.29 0.00 -0.19 -0.04 0.93 0.41 1x2pA6 ILE 32 HD13 -0.39 -0.01 -0.24 -0.04 0.88 0.20 1x2pA6 LEU 33 H -0.07 0.19 0.19 -0.55 8.37 8.13 1x2pA6 LEU 33 HA 0.01 0.36 0.92 -0.75 4.35 4.89 1x2pA6 LEU 33 HB2 -0.03 0.08 0.14 -0.04 1.64 1.79 1x2pA6 LEU 33 HB3 -0.04 -0.06 0.14 -0.04 1.64 1.63 1x2pA6 LEU 33 HG -0.01 0.04 -0.04 -0.04 1.64 1.59 1x2pA6 LEU 33 HD13 0.01 0.06 -0.27 -0.04 0.93 0.69 1x2pA6 LEU 33 HD23 0.00 -0.01 -0.24 -0.04 0.89 0.60 1x2pA6 ILE 34 H -0.01 1.10 0.29 -0.55 8.25 9.08 1x2pA6 ILE 34 HA -0.09 0.11 0.67 -0.75 4.18 4.12 1x2pA6 ILE 34 HB -0.35 -0.03 0.12 -0.04 1.89 1.58 1x2pA6 ILE 34 HG12 -0.19 0.13 -0.19 -0.04 1.49 1.20 1x2pA6 ILE 34 HG13 -0.86 -0.01 -0.17 -0.04 1.21 0.12 1x2pA6 ILE 34 HG23 -0.46 0.03 -0.19 -0.04 0.93 0.27 1x2pA6 ILE 34 HD13 0.04 -0.02 -0.34 -0.04 0.88 0.52 1x2pA6 LEU 35 H -0.05 0.29 0.13 -0.55 8.37 8.19 1x2pA6 LEU 35 HA 0.02 -0.08 0.35 -0.75 4.35 3.89 1x2pA6 LEU 35 HB2 0.14 0.18 0.11 -0.04 1.64 2.02 1x2pA6 LEU 35 HB3 0.34 -0.04 0.00 -0.04 1.64 1.90 1x2pA6 LEU 35 HG 0.08 -0.01 -0.02 -0.04 1.64 1.65 1x2pA6 LEU 35 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.79 1x2pA6 LEU 35 HD23 0.21 0.01 -0.06 -0.04 0.89 1.01 1x2pA6 ARG 36 H 0.21 0.43 0.18 -0.55 8.46 8.74 1x2pA6 ARG 36 HA -0.08 0.29 0.88 -0.75 4.34 4.68 1x2pA6 ARG 36 HB2 0.02 -0.04 0.03 -0.04 1.90 1.86 1x2pA6 ARG 36 HB3 -0.05 -0.07 0.08 -0.04 1.80 1.72 1x2pA6 ARG 36 HG2 -0.04 0.07 -0.02 -0.04 1.67 1.64 1x2pA6 ARG 36 HG3 0.03 -0.03 -0.53 -0.04 1.67 1.10 1x2pA6 ARG 36 HD2 -0.14 -0.01 -0.08 -0.04 3.22 2.95 1x2pA6 ARG 36 HD3 -0.16 -0.03 -0.04 -0.04 3.22 2.95 1x2pA6 GLN 37 H -0.11 0.22 0.01 -0.55 8.47 8.04 1x2pA6 GLN 37 HA -0.09 0.05 1.05 -0.75 4.36 4.63 1x2pA6 GLN 37 HB2 -0.34 -0.01 0.10 -0.04 2.15 1.86 1x2pA6 GLN 37 HB3 -0.47 0.23 0.13 -0.04 2.02 1.87 1x2pA6 GLN 37 HG2 -1.85 0.00 -0.11 -0.04 2.40 0.40 1x2pA6 GLN 37 HG3 -0.72 -0.04 -0.52 -0.04 2.39 1.06 1x2pA6 GLN 37 HE21 -0.46 -0.00 -0.06 -0.04 6.97 6.41 1x2pA6 GLN 37 HE22 -0.43 -0.01 -0.04 -0.04 7.69 7.18 1x2pA6 THR 38 H 0.15 0.07 -0.06 -0.55 8.28 7.89 1x2pA6 THR 38 HA 0.06 0.03 0.36 -0.75 4.39 4.08 1x2pA6 THR 38 HB 0.38 -0.00 0.04 -0.04 4.32 4.69 1x2pA6 THR 38 HG23 0.14 0.00 -0.10 -0.04 1.22 1.22 1x2pA6 THR 39 H 0.33 0.37 -0.28 -0.55 8.28 8.14 1x2pA6 THR 39 HA 0.17 0.23 0.83 -0.75 4.39 4.86 1x2pA6 THR 39 HB 0.23 -0.10 0.19 -0.04 4.32 4.60 1x2pA6 THR 39 HG23 0.18 0.09 -0.21 -0.04 1.22 1.24 1x2pA6 ALA 40 H 0.19 0.14 0.16 -0.55 8.40 8.35 1x2pA6 ALA 40 HA 0.47 0.23 0.67 -0.75 4.34 4.96 1x2pA6 ALA 40 HB3 0.15 0.02 0.09 -0.04 1.41 1.62 1x2pA6 ASP 41 H 0.21 -0.14 -0.13 -0.55 8.40 7.79 1x2pA6 ASP 41 HA -0.16 0.34 1.01 -0.75 4.63 5.06 1x2pA6 ASP 41 HB2 0.13 -0.07 0.08 -0.04 2.71 2.81 1x2pA6 ASP 41 HB3 -0.18 -0.00 -0.03 -0.04 2.70 2.44 1x2pA6 TRP 42 H 0.38 -0.07 -0.05 -0.55 7.97 7.68 1x2pA6 TRP 42 HA 0.10 0.20 0.96 -0.75 4.62 5.13 1x2pA6 TRP 42 HB2 0.15 -0.07 0.05 -0.04 3.23 3.32 1x2pA6 TRP 42 HB3 0.26 0.06 -0.07 -0.04 3.23 3.43 1x2pA6 TRP 42 HD1 0.03 -0.05 -0.09 -0.04 7.22 7.07 1x2pA6 TRP 42 HE1 -0.00 0.02 -0.07 -0.04 10.20 10.11 1x2pA6 TRP 42 HE3 0.18 0.10 -0.20 -0.04 7.59 7.64 1x2pA6 TRP 42 HZ2 0.01 0.02 -0.05 -0.04 7.44 7.37 1x2pA6 TRP 42 HZ3 0.06 -0.00 -0.21 -0.04 7.13 6.94 1x2pA6 TRP 42 HH2 0.03 -0.03 -0.06 -0.04 7.19 7.09 1x2pA6 TRP 43 H 0.42 1.04 0.32 -0.55 7.97 9.20 1x2pA6 TRP 43 HA 0.17 0.09 0.99 -0.75 4.62 5.11 1x2pA6 TRP 43 HB2 -0.03 0.07 -0.16 -0.04 3.23 3.07 1x2pA6 TRP 43 HB3 -0.05 0.04 -0.08 -0.04 3.23 3.10 1x2pA6 TRP 43 HD1 0.08 0.14 -0.84 -0.04 7.22 6.56 1x2pA6 TRP 43 HE1 -0.00 0.01 -0.08 -0.04 10.20 10.08 1x2pA6 TRP 43 HE3 -0.36 -0.04 -0.16 -0.04 7.59 6.98 1x2pA6 TRP 43 HZ2 -0.03 0.03 -0.06 -0.04 7.44 7.33 1x2pA6 TRP 43 HZ3 -0.96 -0.06 -0.18 -0.04 7.13 5.89 1x2pA6 TRP 43 HH2 -0.05 0.01 -0.10 -0.04 7.19 7.01 1x2pA6 TRP 44 H 0.26 0.68 0.26 -0.55 7.97 8.63 1x2pA6 TRP 44 HA -0.27 0.09 0.99 -0.75 4.62 4.68 1x2pA6 TRP 44 HB2 -0.47 -0.04 0.00 -0.04 3.23 2.69 1x2pA6 TRP 44 HB3 -0.16 -0.11 0.15 -0.04 3.23 3.07 1x2pA6 TRP 44 HD1 -0.12 -0.19 -0.01 -0.04 7.22 6.85 1x2pA6 TRP 44 HE1 -0.08 -0.01 -0.07 -0.04 10.20 10.00 1x2pA6 TRP 44 HE3 -2.13 -0.08 -0.10 -0.04 7.59 5.23 1x2pA6 TRP 44 HZ2 -0.06 -0.01 -0.07 -0.04 7.44 7.26 1x2pA6 TRP 44 HZ3 -0.00 -0.03 -0.11 -0.04 7.13 6.95 1x2pA6 TRP 44 HH2 -0.01 0.05 -0.12 -0.04 7.19 7.07 1x2pA6 GLY 45 H -0.36 0.22 0.31 -0.55 8.43 8.05 1x2pA6 GLY 45 HA2 -0.19 0.22 1.03 -0.51 4.01 4.56 1x2pA6 GLY 45 HA3 -0.19 -0.06 0.30 -0.51 4.01 3.54 1x2pA6 GLU 46 H -0.18 0.33 0.28 -0.55 8.60 8.48 1x2pA6 GLU 46 HA -0.30 0.02 0.91 -0.75 4.29 4.17 1x2pA6 GLU 46 HB2 -0.16 0.01 -0.04 -0.04 2.09 1.85 1x2pA6 GLU 46 HB3 -0.09 -0.07 0.15 -0.04 1.99 1.94 1x2pA6 GLU 46 HG2 -0.06 0.22 -0.12 -0.04 2.34 2.34 1x2pA6 GLU 46 HG3 -0.07 0.15 0.20 -0.04 2.34 2.59 1x2pA6 ARG 47 H -0.11 0.10 -0.16 -0.55 8.46 7.73 1x2pA6 ARG 47 HA -0.03 0.18 0.71 -0.75 4.34 4.44 1x2pA6 ARG 47 HB2 -0.03 -0.04 -0.06 -0.04 1.90 1.73 1x2pA6 ARG 47 HB3 -0.00 0.02 0.09 -0.04 1.80 1.87 1x2pA6 ARG 47 HG2 0.01 -0.01 -0.11 -0.04 1.67 1.51 1x2pA6 ARG 47 HG3 0.04 -0.04 -0.06 -0.04 1.67 1.57 1x2pA6 ARG 47 HD2 0.03 -0.10 0.11 -0.04 3.22 3.22 1x2pA6 ARG 47 HD3 0.06 0.02 0.02 -0.04 3.22 3.27 1x2pA6 ALA 48 H 0.00 0.14 0.14 -0.55 8.40 8.13 1x2pA6 ALA 48 HA -0.00 0.08 0.50 -0.75 4.34 4.17 1x2pA6 ALA 48 HB3 0.01 0.02 0.16 -0.04 1.41 1.56 1x2pA6 GLY 49 H -0.00 0.22 0.30 -0.55 8.43 8.41 1x2pA6 GLY 49 HA2 0.01 0.02 0.34 -0.51 4.01 3.87 1x2pA6 GLY 49 HA3 0.01 0.03 0.39 -0.51 4.01 3.93 1x2pA6 CYS 50 H -0.02 0.15 -1.17 -0.55 8.50 6.91 1x2pA6 CYS 50 HA -0.00 0.25 0.86 -0.75 4.58 4.93 1x2pA6 CYS 50 HB2 -0.02 -0.10 -0.22 -0.04 2.97 2.60 1x2pA6 CYS 50 HB3 -0.03 -0.06 -0.12 -0.04 2.97 2.72 1x2pA6 CYS 51 H -0.04 0.27 0.04 -0.55 8.50 8.22 1x2pA6 CYS 51 HA -0.29 0.08 0.87 -0.75 4.58 4.48 1x2pA6 CYS 51 HB2 0.09 0.03 0.03 -0.04 2.97 3.08 1x2pA6 CYS 51 HB3 0.03 0.07 -0.09 -0.04 2.97 2.94 1x2pA6 GLY 52 H -0.61 0.34 0.13 -0.55 8.43 7.74 1x2pA6 GLY 52 HA2 -0.24 0.18 0.72 -0.51 4.01 4.16 1x2pA6 GLY 52 HA3 -0.15 0.02 0.14 -0.51 4.01 3.51 1x2pA6 TYR 53 H 0.19 0.56 0.35 -0.55 8.29 8.85 1x2pA6 TYR 53 HA 0.07 0.08 0.96 -0.75 4.56 4.92 1x2pA6 TYR 53 HB2 0.14 0.08 0.18 -0.04 3.06 3.41 1x2pA6 TYR 53 HB3 0.34 -0.01 -0.04 -0.04 2.98 3.22 1x2pA6 TYR 53 HD2 0.45 0.06 -0.08 -0.04 7.15 7.53 1x2pA6 TYR 53 HE2 0.21 -0.01 -0.11 -0.04 6.85 6.89 1x2pA6 ILE 54 H 0.35 1.22 0.55 -0.55 8.25 9.82 1x2pA6 ILE 54 HA 0.12 0.12 0.96 -0.75 4.18 4.63 1x2pA6 ILE 54 HB 0.02 0.07 0.02 -0.04 1.89 1.95 1x2pA6 ILE 54 HG12 0.01 -0.19 -0.10 -0.04 1.49 1.17 1x2pA6 ILE 54 HG13 0.20 0.01 -0.16 -0.04 1.21 1.22 1x2pA6 ILE 54 HG23 0.09 0.00 -0.27 -0.04 0.93 0.72 1x2pA6 ILE 54 HD13 -0.02 0.01 -0.23 -0.04 0.88 0.60 1x2pA6 PRO 55 HA -0.68 0.20 0.65 -0.51 4.44 4.10 1x2pA6 PRO 55 HB2 -0.36 -0.01 0.01 -0.04 2.28 1.87 1x2pA6 PRO 55 HB3 -0.70 0.07 0.11 -0.04 2.02 1.46 1x2pA6 PRO 55 HG2 -0.43 -0.04 0.04 -0.04 2.03 1.56 1x2pA6 PRO 55 HG3 -0.69 0.07 0.07 -0.04 2.03 1.43 1x2pA6 PRO 55 HD2 -0.18 0.08 0.19 -0.04 3.68 3.72 1x2pA6 PRO 55 HD3 -0.32 0.16 0.24 -0.04 3.65 3.69 1x2pA6 ALA 56 H -0.58 0.42 0.20 -0.55 8.40 7.90 1x2pA6 ALA 56 HA -1.24 0.11 0.88 -0.75 4.34 3.33 1x2pA6 ALA 56 HB3 -1.08 0.01 -0.13 -0.04 1.41 0.17 1x2pA6 ASN 57 H -0.42 -0.05 -0.00 -0.55 8.53 7.52 1x2pA6 ASN 57 HA -0.24 0.15 0.35 -0.75 4.76 4.27 1x2pA6 ASN 57 HB2 -0.24 0.03 -0.43 -0.04 2.88 2.20 1x2pA6 ASN 57 HB3 -0.20 -0.03 -0.15 -0.04 2.79 2.36 1x2pA6 ASN 57 HD21 -0.17 -0.04 -0.04 -0.04 7.03 6.74 1x2pA6 ASN 57 HD22 -0.11 -0.00 0.03 -0.04 7.74 7.61 1x2pA6 HIS 58 H -0.05 0.08 -0.02 -0.55 8.41 7.88 1x2pA6 HIS 58 HA -0.01 0.17 0.45 -0.75 4.63 4.48 1x2pA6 HIS 58 HB2 -0.06 -0.03 0.04 -0.04 3.26 3.17 1x2pA6 HIS 58 HB3 0.23 0.01 -0.01 -0.04 3.20 3.39 1x2pA6 HIS 58 HD2 0.11 0.16 -0.24 -0.04 6.97 6.94 1x2pA6 HIS 58 HE1 0.04 0.01 -0.04 -0.04 7.75 7.72 1x2pA6 VAL 59 H -0.13 -0.06 -0.24 -0.55 8.24 7.26 1x2pA6 VAL 59 HA 0.04 0.21 0.94 -0.75 4.13 4.58 1x2pA6 VAL 59 HB 0.12 -0.02 -0.14 -0.04 2.12 2.04 1x2pA6 VAL 59 HG13 -0.25 -0.02 -0.33 -0.04 0.97 0.32 1x2pA6 VAL 59 HG23 -0.20 0.02 -0.08 -0.04 0.95 0.65 1x2pA6 GLY 60 H 0.18 0.24 0.21 -0.55 8.43 8.51 1x2pA6 GLY 60 HA2 0.34 -0.02 0.23 -0.51 4.01 4.06 1x2pA6 GLY 60 HA3 0.19 0.24 0.84 -0.51 4.01 4.77 1x2pA6 LYS 61 H -0.00 -0.11 0.20 -0.55 8.42 7.96 1x2pA6 LYS 61 HA 0.04 0.26 0.91 -0.75 4.32 4.78 1x2pA6 LYS 61 HB2 0.06 0.03 -0.11 -0.04 1.87 1.81 1x2pA6 LYS 61 HB3 0.05 -0.12 0.16 -0.04 1.79 1.84 1x2pA6 LYS 61 HG2 0.20 -0.01 -0.07 -0.04 1.46 1.54 1x2pA6 LYS 61 HG3 0.10 0.04 -0.07 -0.04 1.46 1.48 1x2pA6 LYS 61 HD2 0.05 0.04 -0.01 -0.04 1.69 1.72 1x2pA6 LYS 61 HD3 0.07 -0.00 -0.08 -0.04 1.68 1.62 1x2pA6 LYS 61 HE2 0.04 0.02 -0.01 -0.04 2.99 3.00 1x2pA6 LYS 61 HE3 0.04 -0.02 -0.03 -0.04 2.99 2.94 1x2pA6 HIS 62 H -0.20 0.11 0.21 -0.55 8.41 7.99 1x2pA6 HIS 62 HA -0.10 0.20 0.77 -0.75 4.63 4.74 1x2pA6 HIS 62 HB2 -0.06 0.06 0.05 -0.04 3.26 3.28 1x2pA6 HIS 62 HB3 -0.04 0.06 -0.17 -0.04 3.20 3.00 1x2pA6 HIS 62 HD2 -0.02 -0.05 -0.04 -0.04 6.97 6.81 1x2pA6 HIS 62 HE1 -0.02 0.01 -0.06 -0.04 7.75 7.63 1x2pA6 SER 63 H -0.09 0.28 0.18 -0.55 8.46 8.28 1x2pA6 SER 63 HA -0.28 0.21 0.96 -0.75 4.49 4.63 1x2pA6 SER 63 HB2 -0.72 -0.00 -0.06 -0.04 3.95 3.12 1x2pA6 SER 63 HB3 -0.27 -0.02 0.02 -0.04 3.93 3.62 1x2pA6 GLY 64 H -0.09 0.10 0.10 -0.55 8.43 8.00 1x2pA6 GLY 64 HA2 -0.02 0.04 0.34 -0.51 4.01 3.86 1x2pA6 GLY 64 HA3 -0.02 0.17 0.55 -0.51 4.01 4.19 1x2pA6 PRO 65 HA 0.02 0.06 0.45 -0.51 4.44 4.46 1x2pA6 PRO 65 HB2 0.00 0.09 0.09 -0.04 2.28 2.42 1x2pA6 PRO 65 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 1x2pA6 PRO 65 HG2 -0.00 0.16 0.04 -0.04 2.03 2.19 1x2pA6 PRO 65 HG3 -0.00 0.00 0.12 -0.04 2.03 2.11 1x2pA6 PRO 65 HD2 -0.01 0.13 0.03 -0.04 3.68 3.79 1x2pA6 PRO 65 HD3 -0.01 0.03 0.15 -0.04 3.65 3.79 1x2pA6 SER 66 H 0.03 0.51 0.03 -0.55 8.46 8.48 1x2pA6 SER 66 HA 0.00 0.04 0.21 -0.75 4.49 3.98 1x2pA6 SER 66 HB2 -0.02 -0.10 0.10 -0.04 3.95 3.89 1x2pA6 SER 66 HB3 -0.02 -0.01 -0.02 -0.04 3.93 3.84 1x2pA6 SER 67 H -0.01 0.04 -0.14 -0.55 8.46 7.82 1x2pA6 SER 67 HA -0.01 0.04 0.49 -0.75 4.49 4.25 1x2pA6 SER 67 HB2 -0.01 -0.05 0.11 -0.04 3.95 3.96 1x2pA6 SER 67 HB3 -0.01 0.07 -0.03 -0.04 3.93 3.92 1x2pA6 GLY 68 H -0.01 0.12 0.15 -0.55 8.43 8.15 1x2pA6 GLY 68 HA2 -0.00 0.18 0.15 -0.51 4.01 3.82 1x2pA6 GLY 68 HA3 -0.00 0.00 0.21 -0.51 4.01 3.71