============================================================================= 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. TRP 11 1.040 5.221 -1.925 -3.009 -99.200 -91.000 TRP6 11 1.020 4.169 -1.264 -1.018 -99.200 -91.000 HIS 13 0.900 3.209 -13.134 0.066 -99.200 -91.000 PHE 26 1.000 -2.743 2.899 13.771 -99.200 -91.000 TRP 31 1.040 -4.360 5.286 1.734 -99.200 -91.000 TRP6 31 1.020 -3.545 3.091 1.563 -99.200 -91.000 PHE 33 1.000 -0.150 6.707 11.380 -99.200 -91.000 HIS 37 0.900 4.652 1.275 10.617 -99.200 -91.000 PHE 38 1.000 5.067 0.318 4.352 -99.200 -91.000 TYR 48 0.840 0.349 2.450 -8.716 -99.200 -91.000 TRP 50 1.040 -5.752 -0.501 -0.479 -99.200 -91.000 TRP6 50 1.020 -5.808 -1.910 1.399 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d9aA3 GLY 1 HA2 0.00 -0.04 0.16 -0.51 4.01 3.62 2d9aA3 GLY 1 HA3 0.01 -0.06 0.21 -0.51 4.01 3.66 2d9aA3 SER 2 H 0.00 0.25 0.05 -0.55 8.46 8.21 2d9aA3 SER 2 HA -0.01 -0.03 0.40 -0.75 4.49 4.10 2d9aA3 SER 2 HB3 -0.01 -0.04 -0.05 -0.04 3.93 3.80 2d9aA3 SER 2 HB2 -0.00 0.08 -0.42 -0.04 3.95 3.57 2d9aA3 SER 3 H -0.02 0.07 0.08 -0.55 8.46 8.04 2d9aA3 SER 3 HA -0.04 0.01 0.36 -0.75 4.49 4.07 2d9aA3 SER 3 HB3 -0.02 -0.06 -0.14 -0.04 3.93 3.66 2d9aA3 SER 3 HB2 -0.03 -0.00 0.13 -0.04 3.95 4.01 2d9aA3 GLY 4 H -0.05 0.15 0.07 -0.55 8.43 8.06 2d9aA3 GLY 4 HA2 0.00 0.20 0.66 -0.51 4.01 4.36 2d9aA3 GLY 4 HA3 -0.03 -0.06 0.28 -0.51 4.01 3.70 2d9aA3 SER 5 H 0.01 0.05 0.08 -0.55 8.46 8.05 2d9aA3 SER 5 HA -0.02 0.17 0.74 -0.75 4.49 4.63 2d9aA3 SER 5 HB3 -0.00 0.09 -0.08 -0.04 3.93 3.90 2d9aA3 SER 5 HB2 0.00 0.01 0.02 -0.04 3.95 3.94 2d9aA3 SER 6 H 0.05 0.24 0.23 -0.55 8.46 8.43 2d9aA3 SER 6 HA 0.01 0.10 0.46 -0.75 4.49 4.31 2d9aA3 SER 6 HB3 0.03 0.05 -0.06 -0.04 3.93 3.91 2d9aA3 SER 6 HB2 0.01 0.06 -0.34 -0.04 3.95 3.63 2d9aA3 GLY 7 H 0.11 0.14 0.10 -0.55 8.43 8.23 2d9aA3 GLY 7 HA2 0.12 0.10 0.61 -0.51 4.01 4.33 2d9aA3 GLY 7 HA3 0.20 0.00 0.28 -0.51 4.01 3.98 2d9aA3 LYS 8 H -0.04 -0.04 0.15 -0.55 8.42 7.94 2d9aA3 LYS 8 HA 0.02 0.25 0.90 -0.75 4.32 4.74 2d9aA3 LYS 8 HB3 -0.01 -0.05 0.09 -0.04 1.79 1.78 2d9aA3 LYS 8 HG3 -0.00 0.02 -0.02 -0.04 1.46 1.42 2d9aA3 LYS 8 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 2d9aA3 LYS 8 HE3 0.01 0.01 -0.04 -0.04 2.99 2.92 2d9aA3 LYS 8 HB2 -0.03 -0.02 0.09 -0.04 1.87 1.87 2d9aA3 LYS 8 HG2 0.01 0.06 0.05 -0.04 1.46 1.54 2d9aA3 LYS 8 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.64 2d9aA3 LYS 8 HE2 0.01 0.03 -0.13 -0.04 2.99 2.87 2d9aA3 VAL 9 H 0.03 -0.04 0.13 -0.55 8.24 7.81 2d9aA3 VAL 9 HA 0.06 0.06 0.32 -0.75 4.13 3.82 2d9aA3 VAL 9 HB 0.24 -0.06 0.01 -0.04 2.12 2.28 2d9aA3 VAL 9 HG13 0.11 -0.00 -0.07 -0.04 0.97 0.97 2d9aA3 VAL 9 HG23 0.04 0.01 0.06 -0.04 0.95 1.02 2d9aA3 LYS 10 H 0.07 0.12 0.17 -0.55 8.42 8.23 2d9aA3 LYS 10 HA 0.18 0.24 0.97 -0.75 4.32 4.95 2d9aA3 LYS 10 HB3 0.04 -0.04 -0.01 -0.04 1.79 1.74 2d9aA3 LYS 10 HG3 0.07 0.14 0.04 -0.04 1.46 1.68 2d9aA3 LYS 10 HD3 0.03 -0.02 -0.00 -0.04 1.68 1.64 2d9aA3 LYS 10 HE3 0.04 0.18 -0.04 -0.04 2.99 3.13 2d9aA3 LYS 10 HB2 0.04 -0.03 0.09 -0.04 1.87 1.93 2d9aA3 LYS 10 HG2 0.06 -0.00 0.03 -0.04 1.46 1.50 2d9aA3 LYS 10 HD2 0.03 -0.05 -0.01 -0.04 1.69 1.61 2d9aA3 LYS 10 HE2 0.03 -0.01 -0.00 -0.04 2.99 2.96 2d9aA3 TRP 11 H 0.32 0.27 0.16 -0.55 7.97 8.17 2d9aA3 TRP 11 HA 0.00 0.14 0.95 -0.75 4.62 4.96 2d9aA3 TRP 11 HB3 0.02 -0.02 0.02 -0.04 3.23 3.20 2d9aA3 TRP 11 HD1 -0.01 -0.03 -0.62 -0.04 7.22 6.52 2d9aA3 TRP 11 HE1 -0.04 -0.05 -0.14 -0.04 10.20 9.92 2d9aA3 TRP 11 HE3 -0.03 -0.08 -0.06 -0.04 7.59 7.38 2d9aA3 TRP 11 HZ2 -0.13 -0.09 -0.21 -0.04 7.44 6.97 2d9aA3 TRP 11 HZ3 -0.22 0.02 -0.22 -0.04 7.13 6.67 2d9aA3 TRP 11 HH2 -0.42 0.01 -0.09 -0.04 7.19 6.65 2d9aA3 TRP 11 HB2 0.02 0.07 0.03 -0.04 3.23 3.31 2d9aA3 THR 12 H 0.11 0.05 0.21 -0.55 8.28 8.11 2d9aA3 THR 12 HA 0.11 0.34 0.93 -0.75 4.39 5.02 2d9aA3 THR 12 HB 0.04 0.17 -0.02 -0.04 4.32 4.47 2d9aA3 THR 12 HG23 0.01 -0.05 0.07 -0.04 1.22 1.21 2d9aA3 HIS 13 H 0.16 0.25 0.15 -0.55 8.41 8.44 2d9aA3 HIS 13 HA 0.09 0.11 0.34 -0.75 4.63 4.43 2d9aA3 HIS 13 HB3 0.05 0.06 -0.00 -0.04 3.20 3.27 2d9aA3 HIS 13 HD2 0.06 -0.03 -0.05 -0.04 6.97 6.90 2d9aA3 HIS 13 HE1 0.02 0.04 0.00 -0.04 7.75 7.76 2d9aA3 HIS 13 HB2 0.05 -0.01 0.15 -0.04 3.26 3.42 2d9aA3 GLU 14 H 0.14 -0.04 -0.50 -0.55 8.60 7.66 2d9aA3 GLU 14 HA 0.10 0.17 0.43 -0.75 4.29 4.24 2d9aA3 GLU 14 HB3 0.08 0.07 -0.02 -0.04 1.99 2.09 2d9aA3 GLU 14 HG3 0.05 0.04 0.01 -0.04 2.34 2.40 2d9aA3 GLU 14 HB2 0.07 -0.09 0.10 -0.04 2.09 2.13 2d9aA3 GLU 14 HG2 0.08 -0.02 -0.02 -0.04 2.34 2.34 2d9aA3 GLU 15 H 0.09 0.02 0.01 -0.55 8.60 8.17 2d9aA3 GLU 15 HA 0.25 0.08 0.35 -0.75 4.29 4.22 2d9aA3 GLU 15 HB3 -0.39 0.06 -0.00 -0.04 1.99 1.62 2d9aA3 GLU 15 HG3 -0.07 -0.01 0.08 -0.04 2.34 2.31 2d9aA3 GLU 15 HB2 -0.04 -0.13 0.23 -0.04 2.09 2.11 2d9aA3 GLU 15 HG2 -0.55 0.05 0.05 -0.04 2.34 1.84 2d9aA3 ASP 16 H 0.38 0.36 -0.10 -0.55 8.40 8.50 2d9aA3 ASP 16 HA 0.37 -0.00 0.24 -0.75 4.63 4.49 2d9aA3 ASP 16 HB3 0.13 0.07 -0.13 -0.04 2.70 2.73 2d9aA3 ASP 16 HB2 0.23 0.05 -0.00 -0.04 2.71 2.95 2d9aA3 GLU 17 H 0.14 0.36 -0.40 -0.55 8.60 8.16 2d9aA3 GLU 17 HA 0.06 -0.02 0.33 -0.75 4.29 3.91 2d9aA3 GLU 17 HB3 0.06 -0.08 0.02 -0.04 1.99 1.95 2d9aA3 GLU 17 HG3 -0.02 -0.00 0.09 -0.04 2.34 2.36 2d9aA3 GLU 17 HB2 0.08 0.22 0.33 -0.04 2.09 2.69 2d9aA3 GLU 17 HG2 -0.07 -0.09 0.10 -0.04 2.34 2.24 2d9aA3 GLN 18 H 0.19 0.57 -0.06 -0.55 8.47 8.62 2d9aA3 GLN 18 HA 0.08 -0.00 0.41 -0.75 4.36 4.09 2d9aA3 GLN 18 HB3 0.32 -0.05 0.08 -0.04 2.02 2.33 2d9aA3 GLN 18 HG3 0.01 -0.00 -0.00 -0.04 2.39 2.35 2d9aA3 GLN 18 HE21 0.00 0.01 0.00 -0.04 6.97 6.95 2d9aA3 GLN 18 HE22 -0.07 -0.00 -0.00 -0.04 7.69 7.58 2d9aA3 GLN 18 HB2 0.28 0.09 0.20 -0.04 2.15 2.68 2d9aA3 GLN 18 HG2 0.06 -0.00 0.02 -0.04 2.40 2.44 2d9aA3 LEU 19 H 0.53 0.45 0.06 -0.55 8.37 8.86 2d9aA3 LEU 19 HA 0.34 -0.04 0.29 -0.75 4.35 4.19 2d9aA3 LEU 19 HB3 0.46 0.08 0.02 -0.04 1.64 2.16 2d9aA3 LEU 19 HG 0.53 0.05 -0.21 -0.04 1.64 1.97 2d9aA3 LEU 19 HD13 0.44 -0.02 -0.08 -0.04 0.93 1.23 2d9aA3 LEU 19 HD23 0.42 -0.02 -0.10 -0.04 0.89 1.15 2d9aA3 LEU 19 HB2 0.57 -0.05 0.01 -0.04 1.64 2.13 2d9aA3 ARG 20 H 0.28 0.91 -0.30 -0.55 8.46 8.80 2d9aA3 ARG 20 HA 0.51 -0.05 0.34 -0.75 4.34 4.38 2d9aA3 ARG 20 HB3 0.13 -0.07 -0.03 -0.04 1.80 1.79 2d9aA3 ARG 20 HG3 0.14 -0.01 -0.13 -0.04 1.67 1.63 2d9aA3 ARG 20 HD3 0.04 0.00 -0.05 -0.04 3.22 3.17 2d9aA3 ARG 20 HB2 0.15 0.22 0.18 -0.04 1.90 2.40 2d9aA3 ARG 20 HG2 0.22 -0.06 0.01 -0.04 1.67 1.79 2d9aA3 ARG 20 HD2 -0.00 -0.05 -0.09 -0.04 3.22 3.03 2d9aA3 ALA 21 H 0.10 0.68 0.06 -0.55 8.40 8.70 2d9aA3 ALA 21 HA 0.03 0.00 0.55 -0.75 4.34 4.17 2d9aA3 ALA 21 HB3 0.01 0.03 0.12 -0.04 1.41 1.52 2d9aA3 LEU 22 H 0.01 1.02 0.09 -0.55 8.37 8.95 2d9aA3 LEU 22 HA -0.05 -0.02 0.32 -0.75 4.35 3.84 2d9aA3 LEU 22 HB3 -0.15 -0.05 -0.02 -0.04 1.64 1.38 2d9aA3 LEU 22 HG -0.19 0.04 -0.15 -0.04 1.64 1.30 2d9aA3 LEU 22 HD13 -0.53 -0.02 -0.09 -0.04 0.93 0.25 2d9aA3 LEU 22 HD23 -0.56 -0.00 -0.01 -0.04 0.89 0.28 2d9aA3 LEU 22 HB2 -0.00 0.02 0.00 -0.04 1.64 1.62 2d9aA3 VAL 23 H -0.04 0.77 -0.45 -0.55 8.24 7.97 2d9aA3 VAL 23 HA -0.41 -0.09 0.25 -0.75 4.13 3.12 2d9aA3 VAL 23 HB -0.02 0.30 0.19 -0.04 2.12 2.54 2d9aA3 VAL 23 HG13 -0.61 -0.09 -0.04 -0.04 0.97 0.18 2d9aA3 VAL 23 HG23 -0.69 -0.06 -0.06 -0.04 0.95 0.10 2d9aA3 ARG 24 H -0.01 0.42 0.03 -0.55 8.46 8.35 2d9aA3 ARG 24 HA -0.04 -0.04 0.29 -0.75 4.34 3.80 2d9aA3 ARG 24 HB3 -0.01 -0.04 0.04 -0.04 1.80 1.75 2d9aA3 ARG 24 HG3 0.09 0.26 0.18 -0.04 1.67 2.16 2d9aA3 ARG 24 HD3 0.03 -0.01 0.01 -0.04 3.22 3.22 2d9aA3 ARG 24 HB2 -0.01 0.06 0.09 -0.04 1.90 2.00 2d9aA3 ARG 24 HG2 0.07 -0.08 0.05 -0.04 1.67 1.67 2d9aA3 ARG 24 HD2 0.08 -0.02 0.00 -0.04 3.22 3.24 2d9aA3 GLN 25 H -0.08 0.82 -0.36 -0.55 8.47 8.30 2d9aA3 GLN 25 HA -0.26 -0.06 0.28 -0.75 4.36 3.58 2d9aA3 GLN 25 HB3 -0.17 -0.02 0.11 -0.04 2.02 1.90 2d9aA3 GLN 25 HG3 -0.42 -0.01 0.01 -0.04 2.39 1.93 2d9aA3 GLN 25 HE21 -0.02 -0.00 -0.04 -0.04 6.97 6.87 2d9aA3 GLN 25 HE22 -0.03 -0.04 -0.05 -0.04 7.69 7.54 2d9aA3 GLN 25 HB2 -0.11 0.06 0.02 -0.04 2.15 2.07 2d9aA3 GLN 25 HG2 -0.75 -0.04 -0.06 -0.04 2.40 1.50 2d9aA3 PHE 26 H 0.11 0.28 -0.04 -0.55 8.34 8.14 2d9aA3 PHE 26 HA -0.01 0.18 0.98 -0.75 4.62 5.01 2d9aA3 PHE 26 HB3 0.04 -0.06 0.04 -0.04 3.06 3.04 2d9aA3 PHE 26 HD2 0.01 0.09 0.03 -0.04 7.28 7.37 2d9aA3 PHE 26 HE2 0.04 -0.02 -0.03 -0.04 7.38 7.33 2d9aA3 PHE 26 HZ 0.14 -0.02 -0.04 -0.04 7.32 7.35 2d9aA3 PHE 26 HB2 0.04 0.00 0.13 -0.04 3.15 3.29 2d9aA3 GLY 27 H 0.03 0.15 0.13 -0.55 8.43 8.19 2d9aA3 GLY 27 HA2 -0.13 0.06 0.39 -0.51 4.01 3.82 2d9aA3 GLY 27 HA3 -0.07 0.06 0.67 -0.51 4.01 4.15 2d9aA3 GLN 28 H -0.40 0.22 0.10 -0.55 8.47 7.84 2d9aA3 GLN 28 HA -1.33 0.09 0.29 -0.75 4.36 2.66 2d9aA3 GLN 28 HB3 -1.45 0.04 0.07 -0.04 2.02 0.65 2d9aA3 GLN 28 HG3 -0.30 -0.15 0.06 -0.04 2.39 1.96 2d9aA3 GLN 28 HE21 0.17 0.01 -0.02 -0.04 6.97 7.09 2d9aA3 GLN 28 HE22 0.33 0.03 -0.03 -0.04 7.69 7.97 2d9aA3 GLN 28 HB2 -1.24 0.01 -0.02 -0.04 2.15 0.86 2d9aA3 GLN 28 HG2 -0.37 0.06 0.03 -0.04 2.40 2.08 2d9aA3 GLN 29 H -0.27 0.06 -0.45 -0.55 8.47 7.27 2d9aA3 GLN 29 HA -0.03 0.04 0.29 -0.75 4.36 3.91 2d9aA3 GLN 29 HB3 -0.03 0.02 -0.08 -0.04 2.02 1.89 2d9aA3 GLN 29 HG3 0.03 0.00 0.04 -0.04 2.39 2.42 2d9aA3 GLN 29 HE21 0.06 0.02 -0.04 -0.04 6.97 6.97 2d9aA3 GLN 29 HE22 0.03 0.02 -0.03 -0.04 7.69 7.67 2d9aA3 GLN 29 HB2 -0.08 0.02 0.01 -0.04 2.15 2.05 2d9aA3 GLN 29 HG2 -0.00 0.03 0.01 -0.04 2.40 2.40 2d9aA3 ASP 30 H -0.19 0.42 -0.38 -0.55 8.40 7.70 2d9aA3 ASP 30 HA 0.02 0.09 0.76 -0.75 4.63 4.75 2d9aA3 ASP 30 HB3 0.10 -0.16 0.08 -0.04 2.70 2.69 2d9aA3 ASP 30 HB2 0.02 0.17 0.17 -0.04 2.71 3.02 2d9aA3 TRP 31 H 0.22 0.33 0.11 -0.55 7.97 8.09 2d9aA3 TRP 31 HA -0.02 0.15 0.59 -0.75 4.62 4.59 2d9aA3 TRP 31 HB3 0.02 -0.08 0.09 -0.04 3.23 3.21 2d9aA3 TRP 31 HD1 -0.05 0.02 0.06 -0.04 7.22 7.21 2d9aA3 TRP 31 HE1 -0.19 -0.07 -0.13 -0.04 10.20 9.78 2d9aA3 TRP 31 HE3 -0.01 -0.12 -0.00 -0.04 7.59 7.42 2d9aA3 TRP 31 HZ2 -1.33 0.04 -0.03 -0.04 7.44 6.08 2d9aA3 TRP 31 HZ3 -0.03 -0.04 -0.19 -0.04 7.13 6.83 2d9aA3 TRP 31 HH2 -0.93 0.05 -0.08 -0.04 7.19 6.20 2d9aA3 TRP 31 HB2 0.00 -0.03 0.17 -0.04 3.23 3.34 2d9aA3 LYS 32 H 0.23 0.17 0.09 -0.55 8.42 8.36 2d9aA3 LYS 32 HA 0.16 -0.02 0.35 -0.75 4.32 4.06 2d9aA3 LYS 32 HB3 0.10 0.09 -0.01 -0.04 1.79 1.93 2d9aA3 LYS 32 HG3 0.10 -0.01 0.09 -0.04 1.46 1.59 2d9aA3 LYS 32 HD3 0.15 0.03 0.14 -0.04 1.68 1.96 2d9aA3 LYS 32 HE3 0.09 0.03 0.04 -0.04 2.99 3.11 2d9aA3 LYS 32 HB2 0.12 -0.01 0.10 -0.04 1.87 2.04 2d9aA3 LYS 32 HG2 0.08 0.08 0.06 -0.04 1.46 1.64 2d9aA3 LYS 32 HD2 0.17 -0.15 0.09 -0.04 1.69 1.76 2d9aA3 LYS 32 HE2 0.07 -0.03 0.04 -0.04 2.99 3.03 2d9aA3 PHE 33 H 0.21 0.02 -0.70 -0.55 8.34 7.31 2d9aA3 PHE 33 HA -0.01 0.11 0.48 -0.75 4.62 4.44 2d9aA3 PHE 33 HB3 -0.10 0.11 0.02 -0.04 3.06 3.05 2d9aA3 PHE 33 HD2 -0.19 0.02 0.00 -0.04 7.28 7.07 2d9aA3 PHE 33 HE2 -0.91 0.01 -0.04 -0.04 7.38 6.40 2d9aA3 PHE 33 HZ -0.55 0.01 -0.05 -0.04 7.32 6.69 2d9aA3 PHE 33 HB2 -0.08 -0.02 0.00 -0.04 3.15 3.01 2d9aA3 LEU 34 H -0.05 0.34 -0.01 -0.55 8.37 8.10 2d9aA3 LEU 34 HA -0.48 0.02 0.35 -0.75 4.35 3.49 2d9aA3 LEU 34 HB3 -0.00 -0.08 -0.03 -0.04 1.64 1.49 2d9aA3 LEU 34 HG -0.26 0.26 0.13 -0.04 1.64 1.73 2d9aA3 LEU 34 HD13 -0.82 -0.01 -0.19 -0.04 0.93 -0.13 2d9aA3 LEU 34 HD23 -0.22 -0.04 -0.18 -0.04 0.89 0.42 2d9aA3 LEU 34 HB2 0.00 -0.05 0.24 -0.04 1.64 1.79 2d9aA3 ALA 35 H 0.20 0.82 -0.15 -0.55 8.40 8.73 2d9aA3 ALA 35 HA 0.44 -0.08 0.14 -0.75 4.34 4.09 2d9aA3 ALA 35 HB3 0.21 0.02 -0.32 -0.04 1.41 1.28 2d9aA3 SER 36 H 0.05 0.26 -0.66 -0.55 8.46 7.56 2d9aA3 SER 36 HA 0.04 -0.02 0.23 -0.75 4.49 3.99 2d9aA3 SER 36 HB3 0.02 -0.11 0.01 -0.04 3.93 3.81 2d9aA3 SER 36 HB2 -0.08 0.02 0.10 -0.04 3.95 3.96 2d9aA3 HIS 37 H -0.09 0.39 -0.20 -0.55 8.41 7.97 2d9aA3 HIS 37 HA -0.24 -0.05 0.31 -0.75 4.63 3.91 2d9aA3 HIS 37 HB3 -0.98 -0.11 -0.07 -0.04 3.20 2.00 2d9aA3 HIS 37 HD2 -0.36 0.03 0.00 -0.04 6.97 6.60 2d9aA3 HIS 37 HE1 -0.08 -0.02 -0.01 -0.04 7.75 7.60 2d9aA3 HIS 37 HB2 -0.47 0.27 0.14 -0.04 3.26 3.17 2d9aA3 PHE 38 H 0.04 0.40 -0.37 -0.55 8.34 7.86 2d9aA3 PHE 38 HA -0.00 0.08 0.84 -0.75 4.62 4.79 2d9aA3 PHE 38 HB3 -0.05 -0.24 -0.01 -0.04 3.06 2.71 2d9aA3 PHE 38 HD2 0.04 0.03 -0.07 -0.04 7.28 7.23 2d9aA3 PHE 38 HE2 0.09 -0.03 -0.06 -0.04 7.38 7.35 2d9aA3 PHE 38 HZ 0.15 -0.13 0.02 -0.04 7.32 7.32 2d9aA3 PHE 38 HB2 0.07 0.05 0.03 -0.04 3.15 3.26 2d9aA3 PRO 39 HA 0.05 0.19 0.52 -0.51 4.44 4.69 2d9aA3 PRO 39 HB3 0.01 0.06 0.09 -0.04 2.02 2.13 2d9aA3 PRO 39 HG3 -0.00 0.08 0.12 -0.04 2.03 2.18 2d9aA3 PRO 39 HD3 0.01 0.46 0.37 -0.04 3.65 4.45 2d9aA3 PRO 39 HB2 0.01 -0.01 0.02 -0.04 2.28 2.26 2d9aA3 PRO 39 HG2 0.01 -0.08 0.16 -0.04 2.03 2.08 2d9aA3 PRO 39 HD2 0.08 -0.10 0.28 -0.04 3.68 3.90 2d9aA3 ASN 40 H 0.03 0.05 0.07 -0.55 8.53 8.14 2d9aA3 ASN 40 HA 0.01 0.07 0.41 -0.75 4.76 4.50 2d9aA3 ASN 40 HB3 -0.06 -0.07 0.04 -0.04 2.79 2.66 2d9aA3 ASN 40 HD21 -0.03 -0.01 0.05 -0.04 7.03 7.00 2d9aA3 ASN 40 HD22 -0.02 0.00 0.03 -0.04 7.74 7.71 2d9aA3 ASN 40 HB2 -0.02 -0.02 0.17 -0.04 2.88 2.97 2d9aA3 ARG 41 H 0.02 -0.07 -0.20 -0.55 8.46 7.66 2d9aA3 ARG 41 HA 0.05 0.01 0.30 -0.75 4.34 3.95 2d9aA3 ARG 41 HB3 0.18 -0.15 0.10 -0.04 1.80 1.88 2d9aA3 ARG 41 HG3 -0.96 -0.00 -0.02 -0.04 1.67 0.65 2d9aA3 ARG 41 HD3 0.17 -0.03 -0.03 -0.04 3.22 3.29 2d9aA3 ARG 41 HB2 0.10 0.12 -0.06 -0.04 1.90 2.01 2d9aA3 ARG 41 HG2 -0.30 -0.05 0.02 -0.04 1.67 1.30 2d9aA3 ARG 41 HD2 -0.74 0.00 -0.07 -0.04 3.22 2.37 2d9aA3 THR 42 H 0.18 0.06 0.15 -0.55 8.28 8.12 2d9aA3 THR 42 HA 0.14 0.34 0.47 -0.75 4.39 4.59 2d9aA3 THR 42 HB 0.07 0.33 -0.29 -0.04 4.32 4.39 2d9aA3 THR 42 HG23 0.05 -0.06 -0.08 -0.04 1.22 1.08 2d9aA3 ASP 43 H 0.12 0.28 0.11 -0.55 8.40 8.36 2d9aA3 ASP 43 HA 0.24 0.10 0.26 -0.75 4.63 4.47 2d9aA3 ASP 43 HB3 0.16 0.06 -0.02 -0.04 2.70 2.86 2d9aA3 ASP 43 HB2 0.14 0.01 -0.05 -0.04 2.71 2.77 2d9aA3 GLN 44 H 0.03 0.14 -0.10 -0.55 8.47 8.00 2d9aA3 GLN 44 HA -0.08 0.13 0.34 -0.75 4.36 4.00 2d9aA3 GLN 44 HB3 -0.02 0.01 0.01 -0.04 2.02 1.97 2d9aA3 GLN 44 HG3 -0.01 0.04 0.01 -0.04 2.39 2.38 2d9aA3 GLN 44 HE21 -0.00 0.03 -0.02 -0.04 6.97 6.93 2d9aA3 GLN 44 HE22 -0.01 0.04 -0.03 -0.04 7.69 7.66 2d9aA3 GLN 44 HB2 0.00 0.01 0.10 -0.04 2.15 2.23 2d9aA3 GLN 44 HG2 -0.02 0.01 -0.01 -0.04 2.40 2.34 2d9aA3 GLN 45 H 0.03 0.09 -0.17 -0.55 8.47 7.87 2d9aA3 GLN 45 HA -0.04 0.05 0.31 -0.75 4.36 3.92 2d9aA3 GLN 45 HB3 0.30 0.03 -0.01 -0.04 2.02 2.30 2d9aA3 GLN 45 HG3 0.06 0.10 0.01 -0.04 2.39 2.53 2d9aA3 GLN 45 HE21 0.08 0.06 0.01 -0.04 6.97 7.07 2d9aA3 GLN 45 HE22 -0.03 -0.11 0.05 -0.04 7.69 7.55 2d9aA3 GLN 45 HB2 0.16 -0.17 0.13 -0.04 2.15 2.23 2d9aA3 GLN 45 HG2 -0.00 -0.02 0.03 -0.04 2.40 2.37 2d9aA3 CYS 46 H 0.13 0.70 -0.31 -0.55 8.50 8.46 2d9aA3 CYS 46 HA 0.10 -0.02 0.34 -0.75 4.58 4.24 2d9aA3 CYS 46 HB3 0.57 -0.00 -0.03 -0.04 2.97 3.47 2d9aA3 CYS 46 HB2 0.28 0.09 0.19 -0.04 2.97 3.49 2d9aA3 GLN 47 H -0.49 0.78 0.15 -0.55 8.47 8.36 2d9aA3 GLN 47 HA -2.30 0.00 0.35 -0.75 4.36 1.66 2d9aA3 GLN 47 HB3 -0.52 0.02 0.12 -0.04 2.02 1.60 2d9aA3 GLN 47 HG3 -0.81 -0.03 0.07 -0.04 2.39 1.58 2d9aA3 GLN 47 HE21 -0.04 0.01 -0.02 -0.04 6.97 6.88 2d9aA3 GLN 47 HE22 0.22 0.02 -0.02 -0.04 7.69 7.86 2d9aA3 GLN 47 HB2 -1.39 -0.03 0.14 -0.04 2.15 0.83 2d9aA3 GLN 47 HG2 -0.41 0.01 -0.09 -0.04 2.40 1.87 2d9aA3 TYR 48 H -0.13 1.00 -0.26 -0.55 8.29 8.36 2d9aA3 TYR 48 HA -0.17 0.04 0.31 -0.75 4.56 3.98 2d9aA3 TYR 48 HB3 -0.16 0.03 0.16 -0.04 2.98 2.98 2d9aA3 TYR 48 HD2 -0.14 0.03 -0.16 -0.04 7.15 6.84 2d9aA3 TYR 48 HE2 -0.07 -0.02 -0.11 -0.04 6.85 6.61 2d9aA3 TYR 48 HB2 -0.14 -0.01 -0.06 -0.04 3.06 2.82 2d9aA3 ARG 49 H -0.03 0.86 0.13 -0.55 8.46 8.87 2d9aA3 ARG 49 HA -0.23 -0.03 0.30 -0.75 4.34 3.63 2d9aA3 ARG 49 HB3 -1.05 0.14 0.14 -0.04 1.80 0.98 2d9aA3 ARG 49 HG3 -0.66 -0.03 -0.16 -0.04 1.67 0.78 2d9aA3 ARG 49 HD3 -0.91 -0.02 -0.04 -0.04 3.22 2.21 2d9aA3 ARG 49 HB2 -0.98 -0.06 0.10 -0.04 1.90 0.92 2d9aA3 ARG 49 HG2 -2.27 -0.08 -0.06 -0.04 1.67 -0.79 2d9aA3 ARG 49 HD2 -0.40 0.01 0.07 -0.04 3.22 2.87 2d9aA3 TRP 50 H -0.11 0.51 -0.76 -0.55 7.97 7.06 2d9aA3 TRP 50 HA -0.13 -0.17 0.64 -0.75 4.62 4.20 2d9aA3 TRP 50 HB3 -0.39 0.08 0.14 -0.04 3.23 3.02 2d9aA3 TRP 50 HD1 0.01 -0.02 -0.15 -0.04 7.22 7.02 2d9aA3 TRP 50 HE1 0.18 -0.10 -0.02 -0.04 10.20 10.21 2d9aA3 TRP 50 HE3 0.25 -0.10 -0.07 -0.04 7.59 7.63 2d9aA3 TRP 50 HZ2 0.09 -0.05 -0.02 -0.04 7.44 7.41 2d9aA3 TRP 50 HZ3 0.08 -0.01 -0.02 -0.04 7.13 7.14 2d9aA3 TRP 50 HH2 0.04 -0.01 0.00 -0.04 7.19 7.18 2d9aA3 TRP 50 HB2 0.15 -0.12 -0.00 -0.04 3.23 3.23 2d9aA3 LEU 51 H 0.05 1.05 0.25 -0.55 8.37 9.17 2d9aA3 LEU 51 HA -0.00 0.03 0.27 -0.75 4.35 3.89 2d9aA3 LEU 51 HB3 -0.08 -0.07 0.06 -0.04 1.64 1.51 2d9aA3 LEU 51 HG 0.22 0.01 0.06 -0.04 1.64 1.89 2d9aA3 LEU 51 HD13 -0.04 -0.04 -0.04 -0.04 0.93 0.77 2d9aA3 LEU 51 HD23 0.21 -0.00 -0.00 -0.04 0.89 1.06 2d9aA3 LEU 51 HB2 -0.12 0.06 0.09 -0.04 1.64 1.63 2d9aA3 ARG 52 H -0.26 0.09 -1.12 -0.55 8.46 6.61 2d9aA3 ARG 52 HA -0.29 0.13 0.78 -0.75 4.34 4.21 2d9aA3 ARG 52 HB3 -0.34 -0.10 -0.15 -0.04 1.80 1.17 2d9aA3 ARG 52 HG3 -1.88 -0.16 -0.25 -0.04 1.67 -0.67 2d9aA3 ARG 52 HD3 -0.53 -0.11 -0.19 -0.04 3.22 2.35 2d9aA3 ARG 52 HB2 -0.42 -0.07 -0.12 -0.04 1.90 1.24 2d9aA3 ARG 52 HG2 -1.10 0.08 -0.25 -0.04 1.67 0.35 2d9aA3 ARG 52 HD2 -0.38 0.17 -0.26 -0.04 3.22 2.71 2d9aA3 VAL 53 H -0.26 0.47 -0.10 -0.55 8.24 7.80 2d9aA3 VAL 53 HA -0.17 0.16 0.95 -0.75 4.13 4.31 2d9aA3 VAL 53 HB -0.22 0.12 0.28 -0.04 2.12 2.25 2d9aA3 VAL 53 HG13 -0.09 -0.03 -0.07 -0.04 0.97 0.73 2d9aA3 VAL 53 HG23 -0.15 -0.03 -0.05 -0.04 0.95 0.67 2d9aA3 LEU 54 H -0.29 0.21 0.41 -0.55 8.37 8.16 2d9aA3 LEU 54 HA -0.49 0.05 0.51 -0.75 4.35 3.66 2d9aA3 LEU 54 HB3 -0.78 0.00 0.10 -0.04 1.64 0.92 2d9aA3 LEU 54 HG -0.10 0.07 0.01 -0.04 1.64 1.58 2d9aA3 LEU 54 HD13 0.40 -0.03 -0.06 -0.04 0.93 1.21 2d9aA3 LEU 54 HD23 -0.08 -0.01 -0.08 -0.04 0.89 0.68 2d9aA3 LEU 54 HB2 -0.60 -0.09 0.26 -0.04 1.64 1.17 2d9aA3 SER 55 H -0.40 0.65 -0.08 -0.55 8.46 8.09 2d9aA3 SER 55 HA -0.51 0.01 0.67 -0.75 4.49 3.90 2d9aA3 SER 55 HB3 -0.30 0.07 -0.30 -0.04 3.93 3.36 2d9aA3 SER 55 HB2 -0.15 -0.11 -0.05 -0.04 3.95 3.61 2d9aA3 GLY 56 H -0.22 0.24 0.09 -0.55 8.43 7.99 2d9aA3 GLY 56 HA2 -0.08 -0.00 0.32 -0.51 4.01 3.74 2d9aA3 GLY 56 HA3 -0.12 0.16 0.52 -0.51 4.01 4.06 2d9aA3 PRO 57 HA -0.02 0.07 0.49 -0.51 4.44 4.48 2d9aA3 PRO 57 HB3 -0.01 0.00 0.08 -0.04 2.02 2.05 2d9aA3 PRO 57 HG3 -0.02 0.04 0.05 -0.04 2.03 2.06 2d9aA3 PRO 57 HD3 -0.04 0.12 0.19 -0.04 3.65 3.88 2d9aA3 PRO 57 HB2 -0.02 0.00 -0.00 -0.04 2.28 2.22 2d9aA3 PRO 57 HG2 -0.03 0.06 0.01 -0.04 2.03 2.03 2d9aA3 PRO 57 HD2 -0.05 0.16 0.18 -0.04 3.68 3.93 2d9aA3 SER 58 H -0.01 -0.06 0.06 -0.55 8.46 7.91 2d9aA3 SER 58 HA -0.03 0.19 0.66 -0.75 4.49 4.57 2d9aA3 SER 58 HB3 -0.01 0.01 -0.02 -0.04 3.93 3.86 2d9aA3 SER 58 HB2 -0.00 -0.08 0.02 -0.04 3.95 3.84 2d9aA3 SER 59 H 0.00 0.10 -0.01 -0.55 8.46 8.01 2d9aA3 SER 59 HA -0.00 0.13 0.55 -0.75 4.49 4.42 2d9aA3 SER 59 HB3 0.00 -0.01 0.16 -0.04 3.93 4.04 2d9aA3 SER 59 HB2 -0.00 0.04 -0.30 -0.04 3.95 3.65 2d9aA3 GLY 60 H 0.00 0.23 -0.01 -0.55 8.43 8.11 2d9aA3 GLY 60 HA2 0.01 0.23 0.50 -0.51 4.01 4.24 2d9aA3 GLY 60 HA3 0.01 0.06 0.17 -0.51 4.01 3.74