============================================================================= 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. TRP 4 1.040 45.303 -13.718 7.598 -99.200 -91.000 TRP6 4 1.020 43.635 -12.278 8.417 -99.200 -91.000 PHE 16 1.000 43.064 -18.134 6.362 -99.200 -91.000 TYR 87 0.840 42.550 1.523 0.228 -99.200 -91.000 HIS 93 0.900 34.104 -1.223 -2.125 -99.200 -91.000 TRP 99 1.040 53.334 -15.282 8.305 -99.200 -91.000 TRP6 99 1.020 53.527 -16.717 6.452 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2w3oA1 GLY 8 HA2 -0.27 -0.04 0.16 -0.51 4.01 3.35 2w3oA1 GLY 8 HA3 -0.51 -0.03 0.14 -0.51 4.01 3.11 2w3oA1 ARG 9 H -1.19 0.37 0.12 -0.55 8.46 7.21 2w3oA1 ARG 9 HA -0.15 0.15 1.02 -0.75 4.34 4.60 2w3oA1 ARG 9 HB2 0.08 0.06 0.02 -0.04 1.90 2.02 2w3oA1 ARG 9 HB3 -0.15 0.06 -0.27 -0.04 1.80 1.40 2w3oA1 ARG 9 HG2 -0.16 -0.03 0.07 -0.04 1.67 1.52 2w3oA1 ARG 9 HG3 0.34 -0.01 -0.16 -0.04 1.67 1.80 2w3oA1 ARG 9 HD2 -0.42 0.02 -0.07 -0.04 3.22 2.71 2w3oA1 ARG 9 HD3 -0.24 0.02 -0.08 -0.04 3.22 2.88 2w3oA1 LEU 10 H 0.16 0.16 0.18 -0.55 8.37 8.32 2w3oA1 LEU 10 HA 0.26 0.31 0.95 -0.75 4.35 5.12 2w3oA1 LEU 10 HB2 0.20 -0.04 0.08 -0.04 1.64 1.84 2w3oA1 LEU 10 HB3 0.15 0.01 -0.06 -0.04 1.64 1.70 2w3oA1 LEU 10 HG 0.60 -0.00 -0.06 -0.04 1.64 2.13 2w3oA1 LEU 10 HD13 0.16 -0.03 -0.23 -0.04 0.93 0.79 2w3oA1 LEU 10 HD23 0.27 0.03 -0.11 -0.04 0.89 1.04 2w3oA1 TRP 11 H -0.03 0.64 0.32 -0.55 7.97 8.35 2w3oA1 TRP 11 HA -0.15 0.19 0.69 -0.75 4.62 4.60 2w3oA1 TRP 11 HB2 -0.69 0.01 -0.23 -0.04 3.23 2.28 2w3oA1 TRP 11 HB3 -0.70 0.02 -0.29 -0.04 3.23 2.21 2w3oA1 TRP 11 HD1 -0.05 0.10 -0.29 -0.04 7.22 6.93 2w3oA1 TRP 11 HE1 -0.03 -0.00 -0.34 -0.04 10.20 9.78 2w3oA1 TRP 11 HE3 -0.30 0.10 -0.41 -0.04 7.59 6.94 2w3oA1 TRP 11 HZ2 -0.03 -0.00 -0.11 -0.04 7.44 7.26 2w3oA1 TRP 11 HZ3 -0.11 0.03 -0.11 -0.04 7.13 6.90 2w3oA1 TRP 11 HH2 -0.05 0.02 -0.08 -0.04 7.19 7.04 2w3oA1 LEU 12 H 0.07 0.62 0.24 -0.55 8.37 8.75 2w3oA1 LEU 12 HA -0.24 0.28 0.84 -0.75 4.35 4.47 2w3oA1 LEU 12 HB2 -0.01 -0.00 0.08 -0.04 1.64 1.67 2w3oA1 LEU 12 HB3 -0.06 -0.00 -0.17 -0.04 1.64 1.37 2w3oA1 LEU 12 HG -0.02 -0.04 -0.25 -0.04 1.64 1.29 2w3oA1 LEU 12 HD13 -0.01 -0.00 -0.15 -0.04 0.93 0.72 2w3oA1 LEU 12 HD23 -0.09 0.01 -0.32 -0.04 0.89 0.46 2w3oA1 GLU 13 H -0.35 0.79 0.28 -0.55 8.60 8.78 2w3oA1 GLU 13 HA 0.19 0.11 0.76 -0.75 4.29 4.60 2w3oA1 GLU 13 HB2 -0.84 -0.04 -0.03 -0.04 2.09 1.14 2w3oA1 GLU 13 HB3 -0.32 -0.06 0.13 -0.04 1.99 1.70 2w3oA1 GLU 13 HG2 0.00 0.19 -0.38 -0.04 2.34 2.12 2w3oA1 GLU 13 HG3 0.22 0.00 -0.03 -0.04 2.34 2.49 2w3oA1 SER 14 H 0.08 0.23 0.10 -0.55 8.46 8.32 2w3oA1 SER 14 HA -0.01 0.27 0.88 -0.75 4.49 4.87 2w3oA1 SER 14 HB2 0.04 0.26 0.07 -0.04 3.95 4.27 2w3oA1 SER 14 HB3 0.02 -0.05 0.16 -0.04 3.93 4.02 2w3oA1 PRO 15 HA 0.01 0.06 0.35 -0.51 4.44 4.35 2w3oA1 PRO 15 HB2 0.02 -0.00 0.02 -0.04 2.28 2.28 2w3oA1 PRO 15 HB3 0.02 0.03 0.09 -0.04 2.02 2.11 2w3oA1 PRO 15 HG2 0.02 -0.02 0.11 -0.04 2.03 2.10 2w3oA1 PRO 15 HG3 -0.00 0.02 0.08 -0.04 2.03 2.09 2w3oA1 PRO 15 HD2 0.02 0.05 0.22 -0.04 3.68 3.93 2w3oA1 PRO 15 HD3 -0.01 0.38 0.28 -0.04 3.65 4.26 2w3oA1 PRO 16 HA 0.04 0.05 0.32 -0.51 4.44 4.34 2w3oA1 PRO 16 HB2 0.02 0.03 0.00 -0.04 2.28 2.29 2w3oA1 PRO 16 HB3 0.03 0.02 0.11 -0.04 2.02 2.14 2w3oA1 PRO 16 HG2 0.02 0.02 0.10 -0.04 2.03 2.13 2w3oA1 PRO 16 HG3 0.02 0.02 0.08 -0.04 2.03 2.11 2w3oA1 PRO 16 HD2 0.02 0.06 0.19 -0.04 3.68 3.90 2w3oA1 PRO 16 HD3 0.02 0.13 0.17 -0.04 3.65 3.93 2w3oA1 GLY 17 H 0.02 0.14 0.14 -0.55 8.43 8.19 2w3oA1 GLY 17 HA2 0.01 -0.02 0.34 -0.51 4.01 3.84 2w3oA1 GLY 17 HA3 0.02 0.05 0.44 -0.51 4.01 4.00 2w3oA1 GLU 18 H 0.02 0.40 -0.41 -0.55 8.60 8.07 2w3oA1 GLU 18 HA 0.02 0.11 0.74 -0.75 4.29 4.40 2w3oA1 GLU 18 HB2 0.03 0.17 0.07 -0.04 2.09 2.32 2w3oA1 GLU 18 HB3 0.02 -0.08 0.16 -0.04 1.99 2.06 2w3oA1 GLU 18 HG2 0.02 -0.01 -0.11 -0.04 2.34 2.21 2w3oA1 GLU 18 HG3 0.02 0.10 -0.34 -0.04 2.34 2.09 2w3oA1 ALA 19 H 0.02 0.07 0.08 -0.55 8.40 8.02 2w3oA1 ALA 19 HA 0.01 0.06 0.32 -0.75 4.34 3.97 2w3oA1 ALA 19 HB3 0.01 0.04 0.01 -0.04 1.41 1.43 2w3oA1 PRO 20 HA 0.00 0.05 0.51 -0.51 4.44 4.50 2w3oA1 PRO 20 HB2 -0.01 0.08 0.04 -0.04 2.28 2.35 2w3oA1 PRO 20 HB3 -0.01 -0.04 0.13 -0.04 2.02 2.06 2w3oA1 PRO 20 HG2 0.01 0.06 0.04 -0.04 2.03 2.10 2w3oA1 PRO 20 HG3 0.00 -0.02 0.07 -0.04 2.03 2.04 2w3oA1 PRO 20 HD2 0.01 0.10 0.22 -0.04 3.68 3.96 2w3oA1 PRO 20 HD3 0.01 0.14 0.16 -0.04 3.65 3.92 2w3oA1 PRO 21 HA 0.15 0.18 0.40 -0.51 4.44 4.65 2w3oA1 PRO 21 HB2 -0.53 -0.04 -0.02 -0.04 2.28 1.65 2w3oA1 PRO 21 HB3 -0.88 -0.00 -0.07 -0.04 2.02 1.03 2w3oA1 PRO 21 HG2 -0.44 -0.00 0.04 -0.04 2.03 1.58 2w3oA1 PRO 21 HG3 -0.42 0.04 0.03 -0.04 2.03 1.64 2w3oA1 PRO 21 HD2 -0.08 0.07 0.19 -0.04 3.68 3.81 2w3oA1 PRO 21 HD3 -0.05 0.14 0.19 -0.04 3.65 3.89 2w3oA1 ILE 22 H 0.07 0.49 0.25 -0.55 8.25 8.51 2w3oA1 ILE 22 HA 0.01 0.16 0.87 -0.75 4.18 4.46 2w3oA1 ILE 22 HB 0.02 -0.11 0.18 -0.04 1.89 1.94 2w3oA1 ILE 22 HG12 0.02 0.01 -0.04 -0.04 1.49 1.44 2w3oA1 ILE 22 HG13 0.02 0.20 -0.07 -0.04 1.21 1.32 2w3oA1 ILE 22 HG23 0.03 -0.01 -0.16 -0.04 0.93 0.75 2w3oA1 ILE 22 HD13 0.01 -0.01 -0.16 -0.04 0.88 0.68 2w3oA1 PHE 23 H 0.13 0.19 -0.01 -0.55 8.34 8.11 2w3oA1 PHE 23 HA 0.15 0.13 0.81 -0.75 4.62 4.96 2w3oA1 PHE 23 HB2 -0.01 -0.03 0.09 -0.04 3.15 3.15 2w3oA1 PHE 23 HB3 0.01 0.08 0.01 -0.04 3.06 3.11 2w3oA1 PHE 23 HD2 -0.04 0.08 -0.10 -0.04 7.28 7.18 2w3oA1 PHE 23 HE2 -0.31 0.00 -0.12 -0.04 7.38 6.92 2w3oA1 PHE 23 HZ -0.60 -0.02 -0.09 -0.04 7.32 6.57 2w3oA1 LEU 24 H 0.20 0.53 0.24 -0.55 8.37 8.79 2w3oA1 LEU 24 HA 0.09 0.14 0.65 -0.75 4.35 4.48 2w3oA1 LEU 24 HB2 0.12 -0.04 -0.03 -0.04 1.64 1.65 2w3oA1 LEU 24 HB3 0.08 0.01 -0.04 -0.04 1.64 1.65 2w3oA1 LEU 24 HG 0.08 0.03 -0.20 -0.04 1.64 1.51 2w3oA1 LEU 24 HD13 0.05 -0.03 -0.21 -0.04 0.93 0.71 2w3oA1 LEU 24 HD23 0.04 0.01 -0.20 -0.04 0.89 0.70 2w3oA1 PRO 25 HA 0.06 0.04 0.52 -0.51 4.44 4.54 2w3oA1 PRO 25 HB2 0.04 0.01 0.15 -0.04 2.28 2.45 2w3oA1 PRO 25 HB3 0.04 -0.02 0.09 -0.04 2.02 2.09 2w3oA1 PRO 25 HG2 0.04 0.17 -0.15 -0.04 2.03 2.05 2w3oA1 PRO 25 HG3 0.04 0.05 0.03 -0.04 2.03 2.11 2w3oA1 PRO 25 HD2 0.06 0.07 0.15 -0.04 3.68 3.91 2w3oA1 PRO 25 HD3 0.06 0.21 0.18 -0.04 3.65 4.06 2w3oA1 SER 26 H 0.05 0.19 0.21 -0.55 8.46 8.37 2w3oA1 SER 26 HA 0.08 0.14 0.69 -0.75 4.49 4.64 2w3oA1 SER 26 HB2 0.06 0.01 0.27 -0.04 3.95 4.25 2w3oA1 SER 26 HB3 0.09 0.04 0.19 -0.04 3.93 4.20 2w3oA1 ASP 27 H 0.04 0.06 -0.59 -0.55 8.40 7.36 2w3oA1 ASP 27 HA 0.03 0.27 0.87 -0.75 4.63 5.05 2w3oA1 GLY 28 H 0.04 0.24 -0.05 -0.55 8.43 8.11 2w3oA1 GLY 28 HA2 0.03 0.11 0.34 -0.51 4.01 3.98 2w3oA1 GLY 28 HA3 0.02 0.13 0.64 -0.51 4.01 4.30 2w3oA1 GLN 29 H 0.03 -0.07 -0.29 -0.55 8.47 7.59 2w3oA1 GLN 29 HA 0.02 0.05 0.48 -0.75 4.36 4.15 2w3oA1 GLN 29 HB2 0.03 -0.06 0.02 -0.04 2.15 2.11 2w3oA1 GLN 29 HB3 0.02 0.11 0.06 -0.04 2.02 2.17 2w3oA1 GLN 29 HG2 0.02 0.04 0.00 -0.04 2.40 2.41 2w3oA1 GLN 29 HG3 0.02 -0.08 -0.03 -0.04 2.39 2.26 2w3oA1 GLN 29 HE21 0.01 -0.00 0.01 -0.04 6.97 6.95 2w3oA1 GLN 29 HE22 0.01 0.01 0.00 -0.04 7.69 7.67 2w3oA1 ALA 30 H 0.02 0.05 0.19 -0.55 8.40 8.11 2w3oA1 ALA 30 HA 0.02 0.29 0.80 -0.75 4.34 4.70 2w3oA1 ALA 30 HB3 0.02 -0.02 0.02 -0.04 1.41 1.39 2w3oA1 LEU 31 H 0.02 0.73 0.40 -0.55 8.37 8.97 2w3oA1 LEU 31 HA 0.02 0.14 0.83 -0.75 4.35 4.59 2w3oA1 LEU 31 HB2 0.03 0.05 0.04 -0.04 1.64 1.72 2w3oA1 LEU 31 HB3 0.03 -0.03 0.13 -0.04 1.64 1.73 2w3oA1 LEU 31 HG 0.02 -0.01 -0.41 -0.04 1.64 1.20 2w3oA1 LEU 31 HD13 0.03 -0.01 0.02 -0.04 0.93 0.93 2w3oA1 LEU 31 HD23 0.04 0.00 -0.12 -0.04 0.89 0.77 2w3oA1 VAL 32 H 0.02 0.21 0.12 -0.55 8.24 8.03 2w3oA1 VAL 32 HA 0.01 0.30 0.94 -0.75 4.13 4.62 2w3oA1 VAL 32 HB 0.01 -0.02 0.14 -0.04 2.12 2.21 2w3oA1 VAL 32 HG13 0.01 0.02 -0.10 -0.04 0.97 0.85 2w3oA1 VAL 32 HG23 0.01 -0.01 -0.08 -0.04 0.95 0.83 2w3oA1 LEU 33 H 0.01 0.49 0.30 -0.55 8.37 8.62 2w3oA1 LEU 33 HA 0.00 0.18 0.90 -0.75 4.35 4.69 2w3oA1 LEU 33 HB2 0.01 -0.03 -0.02 -0.04 1.64 1.55 2w3oA1 LEU 33 HB3 0.00 0.02 -0.00 -0.04 1.64 1.62 2w3oA1 LEU 33 HG 0.01 -0.02 -0.34 -0.04 1.64 1.25 2w3oA1 LEU 33 HD13 0.00 0.01 -0.14 -0.04 0.93 0.76 2w3oA1 LEU 33 HD23 0.01 0.04 -0.08 -0.04 0.89 0.82 2w3oA1 GLY 34 H -0.01 0.30 0.08 -0.55 8.43 8.26 2w3oA1 GLY 34 HA2 -0.00 0.01 0.21 -0.51 4.01 3.72 2w3oA1 GLY 34 HA3 -0.00 0.07 0.43 -0.51 4.01 3.99 2w3oA1 ARG 35 H -0.02 0.62 -0.01 -0.55 8.46 8.50 2w3oA1 ARG 35 HA -0.06 0.08 0.57 -0.75 4.34 4.18 2w3oA1 ARG 35 HB2 -0.05 0.01 -0.18 -0.04 1.90 1.63 2w3oA1 ARG 35 HB3 -0.02 -0.05 -0.30 -0.04 1.80 1.39 2w3oA1 ARG 35 HG2 -0.02 -0.10 -0.20 -0.04 1.67 1.31 2w3oA1 ARG 35 HG3 -0.04 0.20 -0.08 -0.04 1.67 1.71 2w3oA1 ARG 35 HD2 -0.02 -0.05 -0.23 -0.04 3.22 2.89 2w3oA1 ARG 35 HD3 -0.03 -0.04 -0.75 -0.04 3.22 2.35 2w3oA1 GLY 36 H -0.03 0.31 0.29 -0.55 8.43 8.45 2w3oA1 GLY 36 HA2 -0.01 0.08 0.47 -0.51 4.01 4.04 2w3oA1 GLY 36 HA3 -0.01 0.08 0.22 -0.51 4.01 3.79 2w3oA1 PRO 37 HA -0.01 0.09 0.44 -0.51 4.44 4.45 2w3oA1 PRO 37 HB2 0.00 0.08 -0.01 -0.04 2.28 2.31 2w3oA1 PRO 37 HB3 -0.00 0.04 0.11 -0.04 2.02 2.13 2w3oA1 PRO 37 HG2 0.00 0.02 0.09 -0.04 2.03 2.10 2w3oA1 PRO 37 HG3 -0.00 0.06 0.08 -0.04 2.03 2.13 2w3oA1 PRO 37 HD2 -0.00 0.14 0.25 -0.04 3.68 4.03 2w3oA1 PRO 37 HD3 -0.00 0.15 0.16 -0.04 3.65 3.91 2w3oA1 LEU 38 H -0.00 0.09 -0.20 -0.55 8.37 7.71 2w3oA1 LEU 38 HA 0.01 0.15 0.51 -0.75 4.35 4.26 2w3oA1 LEU 38 HB2 0.01 -0.06 0.10 -0.04 1.64 1.65 2w3oA1 LEU 38 HB3 0.01 0.05 -0.04 -0.04 1.64 1.62 2w3oA1 LEU 38 HG 0.01 -0.05 0.03 -0.04 1.64 1.59 2w3oA1 LEU 38 HD13 0.02 0.02 0.01 -0.04 0.93 0.94 2w3oA1 LEU 38 HD23 0.02 0.02 0.02 -0.04 0.89 0.91 2w3oA1 THR 39 H -0.01 0.11 -0.08 -0.55 8.28 7.76 2w3oA1 THR 39 HA -0.00 0.22 0.71 -0.75 4.39 4.56 2w3oA1 THR 39 HB -0.02 -0.02 0.06 -0.04 4.32 4.29 2w3oA1 THR 39 HG23 -0.01 -0.03 -0.02 -0.04 1.22 1.13 2w3oA1 GLN 40 H -0.01 0.17 -0.28 -0.55 8.47 7.80 2w3oA1 GLN 40 HA -0.02 0.01 0.23 -0.75 4.36 3.84 2w3oA1 GLN 40 HB2 -0.00 0.12 -0.06 -0.04 2.15 2.17 2w3oA1 GLN 40 HB3 -0.00 -0.07 0.18 -0.04 2.02 2.08 2w3oA1 GLN 40 HG2 -0.00 -0.07 0.03 -0.04 2.40 2.32 2w3oA1 GLN 40 HG3 -0.00 0.19 -0.14 -0.04 2.39 2.40 2w3oA1 GLN 40 HE21 0.00 0.02 -0.04 -0.04 6.97 6.91 2w3oA1 GLN 40 HE22 0.00 0.04 0.01 -0.04 7.69 7.70 2w3oA1 VAL 41 H -0.06 0.08 -0.28 -0.55 8.24 7.43 2w3oA1 VAL 41 HA -0.13 0.07 0.61 -0.75 4.13 3.93 2w3oA1 VAL 41 HB -0.16 0.02 0.04 -0.04 2.12 1.98 2w3oA1 VAL 41 HG13 -0.58 -0.01 -0.12 -0.04 0.97 0.22 2w3oA1 VAL 41 HG23 -0.17 0.05 -0.08 -0.04 0.95 0.71 2w3oA1 THR 42 H -0.08 0.17 0.16 -0.55 8.28 7.98 2w3oA1 THR 42 HA -0.04 0.22 0.75 -0.75 4.39 4.56 2w3oA1 THR 42 HB -0.01 -0.01 0.09 -0.04 4.32 4.35 2w3oA1 THR 42 HG23 -0.02 0.04 -0.17 -0.04 1.22 1.04 2w3oA1 ASP 43 H -0.13 0.03 -0.07 -0.55 8.40 7.68 2w3oA1 ASP 43 HA 0.02 0.04 0.38 -0.75 4.63 4.31 2w3oA1 ASP 43 HB2 0.03 0.05 0.08 -0.04 2.71 2.82 2w3oA1 ASP 43 HB3 -0.09 0.01 0.07 -0.04 2.70 2.64 2w3oA1 ARG 44 H 0.01 0.15 0.23 -0.55 8.46 8.30 2w3oA1 ARG 44 HA 0.00 0.18 0.43 -0.75 4.34 4.19 2w3oA1 ARG 44 HB2 0.01 -0.05 0.08 -0.04 1.90 1.90 2w3oA1 ARG 44 HB3 0.01 0.01 0.06 -0.04 1.80 1.84 2w3oA1 ARG 44 HG2 0.00 0.06 0.14 -0.04 1.67 1.84 2w3oA1 ARG 44 HG3 0.01 -0.02 0.05 -0.04 1.67 1.67 2w3oA1 ARG 44 HD2 -0.00 0.05 0.00 -0.04 3.22 3.23 2w3oA1 ARG 44 HD3 -0.00 0.01 0.02 -0.04 3.22 3.21 2w3oA1 LYS 45 H 0.04 -0.00 -0.30 -0.55 8.42 7.60 2w3oA1 LYS 45 HA 0.02 0.09 0.46 -0.75 4.32 4.14 2w3oA1 LYS 45 HB2 0.07 -0.02 -0.11 -0.04 1.87 1.77 2w3oA1 LYS 45 HB3 0.04 0.00 -0.04 -0.04 1.79 1.75 2w3oA1 LYS 45 HG2 0.03 -0.06 -0.02 -0.04 1.46 1.37 2w3oA1 LYS 45 HG3 0.03 0.04 -0.03 -0.04 1.46 1.45 2w3oA1 LYS 45 HD2 0.02 0.01 0.00 -0.04 1.69 1.68 2w3oA1 LYS 45 HD3 0.02 0.00 -0.08 -0.04 1.68 1.58 2w3oA1 LYS 45 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 2w3oA1 LYS 45 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 2w3oA1 CYS 46 H 0.02 0.34 -0.41 -0.55 8.50 7.91 2w3oA1 CYS 46 HA 0.03 0.05 0.61 -0.75 4.58 4.53 2w3oA1 CYS 46 HB2 -0.00 -0.09 -0.08 -0.04 2.97 2.76 2w3oA1 CYS 46 HB3 -0.05 0.10 -0.06 -0.04 2.97 2.92 2w3oA1 SER 47 H 0.02 0.11 0.12 -0.55 8.46 8.15 2w3oA1 SER 47 HA 0.00 0.18 0.56 -0.75 4.49 4.48 2w3oA1 SER 47 HB2 0.01 -0.03 0.12 -0.04 3.95 4.01 2w3oA1 SER 47 HB3 0.01 -0.00 -0.09 -0.04 3.93 3.80 2w3oA1 ARG 48 H -0.00 0.19 0.13 -0.55 8.46 8.23 2w3oA1 ARG 48 HA -0.01 0.21 0.61 -0.75 4.34 4.40 2w3oA1 ARG 48 HB2 -0.00 -0.05 0.10 -0.04 1.90 1.91 2w3oA1 ARG 48 HB3 -0.00 0.03 0.08 -0.04 1.80 1.87 2w3oA1 ARG 48 HG2 -0.01 0.16 0.07 -0.04 1.67 1.85 2w3oA1 ARG 48 HG3 -0.01 -0.02 0.05 -0.04 1.67 1.66 2w3oA1 ARG 48 HD2 -0.00 -0.01 0.02 -0.04 3.22 3.19 2w3oA1 ARG 48 HD3 -0.00 0.01 0.01 -0.04 3.22 3.19 2w3oA1 THR 49 H 0.00 0.03 -0.42 -0.55 8.28 7.35 2w3oA1 THR 49 HA 0.00 0.21 0.59 -0.75 4.39 4.44 2w3oA1 THR 49 HB 0.01 0.03 0.01 -0.04 4.32 4.32 2w3oA1 THR 49 HG23 0.00 0.00 -0.23 -0.04 1.22 0.95 2w3oA1 GLN 50 H 0.01 0.39 -0.05 -0.55 8.47 8.27 2w3oA1 GLN 50 HA 0.01 -0.06 0.61 -0.75 4.36 4.17 2w3oA1 GLN 50 HB2 0.01 -0.01 0.18 -0.04 2.15 2.28 2w3oA1 GLN 50 HB3 0.01 0.13 0.20 -0.04 2.02 2.32 2w3oA1 GLN 50 HG2 0.04 0.11 0.01 -0.04 2.40 2.52 2w3oA1 GLN 50 HG3 0.03 -0.01 -0.16 -0.04 2.39 2.21 2w3oA1 GLN 50 HE21 0.03 0.47 0.04 -0.04 6.97 7.47 2w3oA1 GLN 50 HE22 0.03 -0.01 0.05 -0.04 7.69 7.72 2w3oA1 VAL 51 H 0.01 0.56 0.26 -0.55 8.24 8.52 2w3oA1 VAL 51 HA 0.01 0.17 0.97 -0.75 4.13 4.53 2w3oA1 VAL 51 HB 0.01 0.04 -0.09 -0.04 2.12 2.04 2w3oA1 VAL 51 HG13 0.02 -0.01 -0.20 -0.04 0.97 0.75 2w3oA1 VAL 51 HG23 0.01 -0.02 -0.10 -0.04 0.95 0.79 2w3oA1 GLU 52 H 0.01 0.73 0.33 -0.55 8.60 9.13 2w3oA1 GLU 52 HA 0.01 0.25 1.06 -0.75 4.29 4.86 2w3oA1 GLU 52 HB2 0.01 -0.00 -0.03 -0.04 2.09 2.03 2w3oA1 GLU 52 HB3 0.01 -0.02 0.10 -0.04 1.99 2.05 2w3oA1 GLU 52 HG2 0.01 0.06 -0.29 -0.04 2.34 2.08 2w3oA1 GLU 52 HG3 0.01 -0.02 -0.11 -0.04 2.34 2.18 2w3oA1 LEU 53 H 0.02 0.73 0.33 -0.55 8.37 8.90 2w3oA1 LEU 53 HA 0.01 0.34 1.02 -0.75 4.35 4.97 2w3oA1 LEU 53 HB2 0.02 -0.05 0.11 -0.04 1.64 1.69 2w3oA1 LEU 53 HB3 0.02 -0.01 -0.10 -0.04 1.64 1.51 2w3oA1 LEU 53 HG 0.01 0.06 -0.15 -0.04 1.64 1.52 2w3oA1 LEU 53 HD13 0.01 -0.01 -0.16 -0.04 0.93 0.73 2w3oA1 LEU 53 HD23 0.01 -0.00 -0.31 -0.04 0.89 0.55 2w3oA1 VAL 54 H 0.02 0.69 0.24 -0.55 8.24 8.64 2w3oA1 VAL 54 HA 0.03 0.23 0.89 -0.75 4.13 4.52 2w3oA1 VAL 54 HB 0.02 -0.04 0.12 -0.04 2.12 2.18 2w3oA1 VAL 54 HG13 0.02 0.02 -0.13 -0.04 0.97 0.84 2w3oA1 VAL 54 HG23 0.02 0.00 -0.21 -0.04 0.95 0.71 2w3oA1 ALA 55 H 0.04 0.25 0.08 -0.55 8.40 8.23 2w3oA1 ALA 55 HA 0.05 0.11 0.75 -0.75 4.34 4.49 2w3oA1 ALA 55 HB3 0.08 0.04 -0.02 -0.04 1.41 1.47 2w3oA1 ASP 56 H 0.05 0.90 0.29 -0.55 8.40 9.09 2w3oA1 ASP 56 HA 0.05 0.20 0.82 -0.75 4.63 4.94 2w3oA1 ASP 56 HB2 0.02 0.09 -0.03 -0.04 2.71 2.75 2w3oA1 ASP 56 HB3 0.02 -0.02 0.15 -0.04 2.70 2.80 2w3oA1 PRO 57 HA 0.25 0.05 0.38 -0.51 4.44 4.61 2w3oA1 PRO 57 HB2 0.16 0.07 0.05 -0.04 2.28 2.52 2w3oA1 PRO 57 HB3 0.28 0.11 0.11 -0.04 2.02 2.48 2w3oA1 PRO 57 HG2 0.10 0.22 0.13 -0.04 2.03 2.44 2w3oA1 PRO 57 HG3 0.13 0.02 0.05 -0.04 2.03 2.19 2w3oA1 PRO 57 HD2 0.07 0.07 0.16 -0.04 3.68 3.94 2w3oA1 PRO 57 HD3 0.08 0.31 -0.04 -0.04 3.65 3.96 2w3oA1 GLU 58 H 0.05 0.10 -0.19 -0.55 8.60 8.02 2w3oA1 GLU 58 HA 0.00 0.12 0.31 -0.75 4.29 3.97 2w3oA1 THR 59 H -0.01 0.09 -0.25 -0.55 8.28 7.57 2w3oA1 THR 59 HA -0.08 0.21 0.80 -0.75 4.39 4.57 2w3oA1 THR 59 HB -0.04 0.01 0.08 -0.04 4.32 4.33 2w3oA1 THR 59 HG23 -0.02 -0.01 -0.08 -0.04 1.22 1.06 2w3oA1 ARG 60 H -0.06 0.23 -0.30 -0.55 8.46 7.78 2w3oA1 ARG 60 HA 0.03 0.00 0.28 -0.75 4.34 3.90 2w3oA1 ARG 60 HB2 -0.22 0.12 0.13 -0.04 1.90 1.89 2w3oA1 ARG 60 HB3 -0.14 -0.11 0.16 -0.04 1.80 1.67 2w3oA1 ARG 60 HG2 -1.06 0.00 -0.01 -0.04 1.67 0.56 2w3oA1 ARG 60 HG3 -0.53 0.10 -0.24 -0.04 1.67 0.96 2w3oA1 ARG 60 HD2 -0.57 -0.00 -0.08 -0.04 3.22 2.53 2w3oA1 ARG 60 HD3 -1.11 -0.08 -0.03 -0.04 3.22 1.96 2w3oA1 THR 61 H 0.01 0.31 0.00 -0.55 8.28 8.05 2w3oA1 THR 61 HA -0.00 0.29 0.91 -0.75 4.39 4.83 2w3oA1 THR 61 HB -0.01 0.02 0.08 -0.04 4.32 4.37 2w3oA1 THR 61 HG23 -0.03 0.04 -0.21 -0.04 1.22 0.98 2w3oA1 VAL 62 H 0.00 0.57 0.27 -0.55 8.24 8.53 2w3oA1 VAL 62 HA 0.02 0.22 0.85 -0.75 4.13 4.47 2w3oA1 VAL 62 HB 0.00 -0.07 -0.01 -0.04 2.12 2.00 2w3oA1 VAL 62 HG13 0.01 0.00 -0.36 -0.04 0.97 0.59 2w3oA1 VAL 62 HG23 0.03 -0.01 -0.32 -0.04 0.95 0.61 2w3oA1 ALA 63 H 0.01 0.58 0.25 -0.55 8.40 8.70 2w3oA1 ALA 63 HA 0.01 0.18 0.92 -0.75 4.34 4.69 2w3oA1 ALA 63 HB3 0.01 0.01 0.12 -0.04 1.41 1.50 2w3oA1 VAL 64 H 0.01 0.64 0.22 -0.55 8.24 8.56 2w3oA1 VAL 64 HA 0.01 0.30 0.89 -0.75 4.13 4.57 2w3oA1 VAL 64 HB 0.01 -0.13 -0.12 -0.04 2.12 1.84 2w3oA1 VAL 64 HG13 0.01 -0.01 -0.28 -0.04 0.97 0.66 2w3oA1 VAL 64 HG23 0.00 0.01 -0.35 -0.04 0.95 0.58 2w3oA1 LYS 65 H 0.01 0.66 0.32 -0.55 8.42 8.85 2w3oA1 LYS 65 HA 0.01 0.30 1.07 -0.75 4.32 4.95 2w3oA1 LYS 65 HB2 0.01 -0.02 -0.02 -0.04 1.87 1.80 2w3oA1 LYS 65 HB3 0.01 -0.11 0.11 -0.04 1.79 1.76 2w3oA1 LYS 65 HG2 0.01 -0.01 -0.29 -0.04 1.46 1.13 2w3oA1 LYS 65 HG3 0.01 0.20 -0.18 -0.04 1.46 1.45 2w3oA1 LYS 65 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 2w3oA1 LYS 65 HD3 0.01 -0.00 -0.05 -0.04 1.68 1.59 2w3oA1 LYS 65 HE2 0.01 -0.05 -0.06 -0.04 2.99 2.85 2w3oA1 LYS 65 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.88 2w3oA1 GLN 66 H 0.01 0.62 0.20 -0.55 8.47 8.75 2w3oA1 GLN 66 HA 0.01 0.10 0.92 -0.75 4.36 4.63 2w3oA1 GLN 66 HB2 0.02 -0.08 0.05 -0.04 2.15 2.10 2w3oA1 GLN 66 HB3 0.01 0.13 0.08 -0.04 2.02 2.20 2w3oA1 GLN 66 HG2 0.01 0.09 -0.28 -0.04 2.40 2.18 2w3oA1 GLN 66 HG3 0.02 0.04 0.10 -0.04 2.39 2.50 2w3oA1 GLN 66 HE21 0.01 -0.06 -0.43 -0.04 6.97 6.45 2w3oA1 GLN 66 HE22 0.01 0.49 -0.28 -0.04 7.69 7.87 2w3oA1 LEU 67 H 0.01 0.52 0.31 -0.55 8.37 8.66 2w3oA1 LEU 67 HA 0.01 0.07 0.91 -0.75 4.35 4.59 2w3oA1 LEU 67 HB2 0.01 0.22 -0.11 -0.04 1.64 1.71 2w3oA1 LEU 67 HB3 0.01 -0.05 0.03 -0.04 1.64 1.58 2w3oA1 LEU 67 HG 0.01 -0.00 -0.27 -0.04 1.64 1.34 2w3oA1 LEU 67 HD13 0.01 -0.02 -0.20 -0.04 0.93 0.68 2w3oA1 LEU 67 HD23 0.01 0.01 -0.13 -0.04 0.89 0.74 2w3oA1 GLY 68 H 0.01 0.41 0.39 -0.55 8.43 8.70 2w3oA1 GLY 68 HA2 0.01 0.02 0.54 -0.51 4.01 4.06 2w3oA1 GLY 68 HA3 0.01 -0.05 0.43 -0.51 4.01 3.89 2w3oA1 VAL 69 H 0.01 0.04 0.19 -0.55 8.24 7.93 2w3oA1 VAL 69 HA 0.01 0.14 0.48 -0.75 4.13 4.01 2w3oA1 VAL 69 HB 0.01 -0.01 0.13 -0.04 2.12 2.21 2w3oA1 VAL 69 HG13 0.01 -0.00 0.04 -0.04 0.97 0.98 2w3oA1 VAL 69 HG23 0.01 -0.00 0.02 -0.04 0.95 0.93 2w3oA1 ASN 70 H 0.02 0.01 0.04 -0.55 8.53 8.05 2w3oA1 ASN 70 HA 0.01 0.18 0.73 -0.75 4.76 4.92 2w3oA1 ASN 70 HB2 0.03 0.07 0.08 -0.04 2.88 3.02 2w3oA1 ASN 70 HB3 0.02 -0.01 0.09 -0.04 2.79 2.85 2w3oA1 ASN 70 HD21 0.02 -0.05 0.04 -0.04 7.03 6.99 2w3oA1 ASN 70 HD22 0.02 0.50 0.19 -0.04 7.74 8.41 2w3oA1 PRO 71 HA 0.02 0.11 0.14 -0.51 4.44 4.20 2w3oA1 PRO 71 HB2 0.01 -0.00 -0.07 -0.04 2.28 2.17 2w3oA1 PRO 71 HB3 0.01 0.21 0.12 -0.04 2.02 2.32 2w3oA1 PRO 71 HG2 0.00 -0.15 0.15 -0.04 2.03 2.00 2w3oA1 PRO 71 HG3 -0.00 0.06 0.10 -0.04 2.03 2.15 2w3oA1 PRO 71 HD2 0.01 0.01 0.21 -0.04 3.68 3.88 2w3oA1 PRO 71 HD3 0.01 0.19 0.24 -0.04 3.65 4.05 2w3oA1 SER 72 H 0.03 0.12 0.12 -0.55 8.46 8.18 2w3oA1 SER 72 HA 0.06 0.18 0.63 -0.75 4.49 4.61 2w3oA1 SER 72 HB2 0.03 -0.13 -0.02 -0.04 3.95 3.79 2w3oA1 SER 72 HB3 0.05 0.04 -0.06 -0.04 3.93 3.92 2w3oA1 THR 73 H 0.12 0.51 0.14 -0.55 8.28 8.50 2w3oA1 THR 73 HA 0.04 0.25 1.00 -0.75 4.39 4.93 2w3oA1 THR 73 HB 0.14 -0.09 0.06 -0.04 4.32 4.39 2w3oA1 THR 73 HG23 0.03 0.02 -0.42 -0.04 1.22 0.82 2w3oA1 THR 74 H 0.04 0.74 0.15 -0.55 8.28 8.67 2w3oA1 THR 74 HA 0.04 0.00 0.95 -0.75 4.39 4.62 2w3oA1 THR 74 HB 0.01 0.00 -0.03 -0.04 4.32 4.26 2w3oA1 THR 74 HG23 0.02 -0.01 -0.24 -0.04 1.22 0.95 2w3oA1 GLY 75 H 0.04 0.70 0.22 -0.55 8.43 8.85 2w3oA1 GLY 75 HA2 0.03 -0.04 0.43 -0.51 4.01 3.93 2w3oA1 GLY 75 HA3 0.02 0.02 0.61 -0.51 4.01 4.15 2w3oA1 THR 76 H 0.01 0.14 0.24 -0.55 8.28 8.13 2w3oA1 THR 76 HA 0.02 0.18 0.61 -0.75 4.39 4.44 2w3oA1 THR 76 HB 0.00 0.01 0.15 -0.04 4.32 4.44 2w3oA1 THR 76 HG23 0.01 -0.01 0.03 -0.04 1.22 1.21 2w3oA1 GLN 77 H 0.02 0.43 -0.32 -0.55 8.47 8.05 2w3oA1 GLN 77 HA 0.00 0.13 0.61 -0.75 4.36 4.35 2w3oA1 GLN 77 HB2 0.01 -0.02 0.01 -0.04 2.15 2.10 2w3oA1 GLN 77 HB3 0.01 0.10 0.21 -0.04 2.02 2.30 2w3oA1 GLN 77 HG2 0.01 -0.09 -0.29 -0.04 2.40 1.99 2w3oA1 GLN 77 HG3 0.01 0.12 -0.15 -0.04 2.39 2.33 2w3oA1 GLN 77 HE21 0.00 0.02 0.04 -0.04 6.97 6.99 2w3oA1 GLN 77 HE22 0.00 0.05 -0.04 -0.04 7.69 7.66 2w3oA1 GLU 78 H 0.00 0.18 0.19 -0.55 8.60 8.42 2w3oA1 GLU 78 HA 0.01 0.10 0.91 -0.75 4.29 4.56 2w3oA1 GLU 78 HB2 -0.01 -0.03 0.05 -0.04 2.09 2.05 2w3oA1 GLU 78 HB3 -0.01 -0.02 0.12 -0.04 1.99 2.04 2w3oA1 GLU 78 HG2 0.00 0.24 -0.13 -0.04 2.34 2.41 2w3oA1 GLU 78 HG3 -0.00 -0.02 -0.13 -0.04 2.34 2.15 2w3oA1 LEU 79 H 0.02 0.76 0.32 -0.55 8.37 8.92 2w3oA1 LEU 79 HA 0.01 0.12 0.61 -0.75 4.35 4.34 2w3oA1 LEU 79 HB2 0.02 -0.03 0.05 -0.04 1.64 1.64 2w3oA1 LEU 79 HB3 0.01 0.03 0.09 -0.04 1.64 1.73 2w3oA1 LEU 79 HG 0.02 0.01 -0.14 -0.04 1.64 1.48 2w3oA1 LEU 79 HD13 0.02 -0.01 -0.17 -0.04 0.93 0.73 2w3oA1 LEU 79 HD23 0.01 -0.01 -0.38 -0.04 0.89 0.46 2w3oA1 LYS 80 H 0.01 0.24 0.22 -0.55 8.42 8.33 2w3oA1 LYS 80 HA 0.01 0.15 0.52 -0.75 4.32 4.25 2w3oA1 LYS 80 HB2 0.00 -0.05 0.00 -0.04 1.87 1.79 2w3oA1 LYS 80 HB3 0.00 0.07 0.12 -0.04 1.79 1.95 2w3oA1 LYS 80 HG2 0.00 0.05 0.04 -0.04 1.46 1.51 2w3oA1 LYS 80 HG3 0.00 -0.02 -0.41 -0.04 1.46 1.00 2w3oA1 LYS 80 HD2 0.00 -0.03 -0.04 -0.04 1.69 1.58 2w3oA1 LYS 80 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 2w3oA1 LYS 80 HE2 0.00 -0.04 -0.00 -0.04 2.99 2.91 2w3oA1 LYS 80 HE3 0.00 0.01 0.00 -0.04 2.99 2.97 2w3oA1 PRO 81 HA 0.01 0.12 0.24 -0.51 4.44 4.29 2w3oA1 PRO 81 HB2 0.01 -0.06 0.07 -0.04 2.28 2.25 2w3oA1 PRO 81 HB3 0.01 0.09 0.01 -0.04 2.02 2.08 2w3oA1 PRO 81 HG2 0.01 -0.04 0.11 -0.04 2.03 2.07 2w3oA1 PRO 81 HG3 0.01 0.28 0.11 -0.04 2.03 2.39 2w3oA1 PRO 81 HD2 0.01 0.04 0.20 -0.04 3.68 3.88 2w3oA1 PRO 81 HD3 0.01 0.16 0.18 -0.04 3.65 3.96 2w3oA1 GLY 82 H 0.01 0.66 0.34 -0.55 8.43 8.89 2w3oA1 GLY 82 HA2 0.01 -0.01 0.42 -0.51 4.01 3.92 2w3oA1 GLY 82 HA3 0.01 0.01 0.49 -0.51 4.01 4.00 2w3oA1 LEU 83 H 0.01 0.45 -0.39 -0.55 8.37 7.90 2w3oA1 LEU 83 HA 0.01 0.10 0.63 -0.75 4.35 4.33 2w3oA1 LEU 83 HB2 0.01 -0.13 0.16 -0.04 1.64 1.64 2w3oA1 LEU 83 HB3 0.01 -0.00 0.11 -0.04 1.64 1.71 2w3oA1 LEU 83 HG 0.01 0.14 -0.09 -0.04 1.64 1.65 2w3oA1 LEU 83 HD13 0.00 -0.02 0.01 -0.04 0.93 0.88 2w3oA1 LEU 83 HD23 0.00 -0.00 -0.05 -0.04 0.89 0.80 2w3oA1 GLU 84 H 0.01 0.18 0.26 -0.55 8.60 8.50 2w3oA1 GLU 84 HA 0.01 0.29 1.25 -0.75 4.29 5.08 2w3oA1 GLU 84 HB2 0.01 -0.06 0.14 -0.04 2.09 2.14 2w3oA1 GLU 84 HB3 0.01 0.05 0.03 -0.04 1.99 2.04 2w3oA1 GLU 84 HG2 0.01 -0.02 -0.09 -0.04 2.34 2.20 2w3oA1 GLU 84 HG3 0.01 0.07 -0.37 -0.04 2.34 2.00 2w3oA1 GLY 85 H 0.01 0.65 0.37 -0.55 8.43 8.91 2w3oA1 GLY 85 HA2 0.01 0.17 0.80 -0.51 4.01 4.48 2w3oA1 GLY 85 HA3 0.01 -0.01 0.38 -0.51 4.01 3.88 2w3oA1 SER 86 H 0.00 0.28 0.23 -0.55 8.46 8.43 2w3oA1 SER 86 HA 0.00 0.23 0.89 -0.75 4.49 4.86 2w3oA1 SER 86 HB2 -0.00 0.03 0.02 -0.04 3.95 3.96 2w3oA1 SER 86 HB3 0.00 0.07 -0.18 -0.04 3.93 3.79 2w3oA1 LEU 87 H -0.00 0.62 0.33 -0.55 8.37 8.77 2w3oA1 LEU 87 HA -0.01 0.09 0.85 -0.75 4.35 4.52 2w3oA1 LEU 87 HB2 -0.02 -0.05 0.00 -0.04 1.64 1.53 2w3oA1 LEU 87 HB3 -0.03 0.12 -0.03 -0.04 1.64 1.65 2w3oA1 LEU 87 HG -0.01 -0.07 -0.41 -0.04 1.64 1.11 2w3oA1 LEU 87 HD13 -0.03 0.01 -0.17 -0.04 0.93 0.69 2w3oA1 LEU 87 HD23 -0.03 0.03 -0.29 -0.04 0.89 0.56 2w3oA1 GLY 88 H -0.02 0.11 0.14 -0.55 8.43 8.10 2w3oA1 GLY 88 HA2 -0.03 0.30 0.89 -0.51 4.01 4.67 2w3oA1 GLY 88 HA3 -0.03 0.06 0.36 -0.51 4.01 3.89 2w3oA1 VAL 89 H -0.04 0.26 0.17 -0.55 8.24 8.08 2w3oA1 VAL 89 HA -0.05 0.06 0.32 -0.75 4.13 3.71 2w3oA1 VAL 89 HB -0.03 -0.01 0.14 -0.04 2.12 2.17 2w3oA1 VAL 89 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.84 2w3oA1 VAL 89 HG23 0.03 0.06 -0.05 -0.04 0.95 0.95 2w3oA1 GLY 90 H -0.10 0.84 0.38 -0.55 8.43 9.01 2w3oA1 GLY 90 HA2 -0.08 0.00 0.38 -0.51 4.01 3.81 2w3oA1 GLY 90 HA3 -0.04 0.08 0.67 -0.51 4.01 4.21 2w3oA1 ASP 91 H -0.06 0.48 -0.09 -0.55 8.40 8.19 2w3oA1 ASP 91 HA -0.03 0.10 0.63 -0.75 4.63 4.57 2w3oA1 ASP 91 HB2 -0.04 0.10 0.19 -0.04 2.71 2.92 2w3oA1 ASP 91 HB3 -0.02 -0.04 0.10 -0.04 2.70 2.69 2w3oA1 THR 92 H -0.03 0.13 0.24 -0.55 8.28 8.07 2w3oA1 THR 92 HA -0.16 0.26 0.85 -0.75 4.39 4.59 2w3oA1 THR 92 HB -0.08 -0.02 0.06 -0.04 4.32 4.24 2w3oA1 THR 92 HG23 -0.75 -0.02 -0.32 -0.04 1.22 0.09 2w3oA1 LEU 93 H -0.16 0.85 0.36 -0.55 8.37 8.88 2w3oA1 LEU 93 HA -0.02 0.22 1.01 -0.75 4.35 4.80 2w3oA1 LEU 93 HB2 -0.03 -0.07 0.00 -0.04 1.64 1.50 2w3oA1 LEU 93 HB3 -0.07 0.08 0.15 -0.04 1.64 1.77 2w3oA1 LEU 93 HG -0.01 -0.01 -0.51 -0.04 1.64 1.07 2w3oA1 LEU 93 HD13 0.02 0.02 -0.27 -0.04 0.93 0.66 2w3oA1 LEU 93 HD23 -0.01 -0.01 -0.16 -0.04 0.89 0.66 2w3oA1 TYR 94 H 0.17 0.71 0.17 -0.55 8.29 8.79 2w3oA1 TYR 94 HA 0.01 0.19 0.49 -0.75 4.56 4.49 2w3oA1 TYR 94 HB2 -0.01 -0.10 0.09 -0.04 3.06 3.00 2w3oA1 TYR 94 HB3 -0.02 -0.03 -0.22 -0.04 2.98 2.66 2w3oA1 TYR 94 HD2 -0.03 0.02 -0.39 -0.04 7.15 6.71 2w3oA1 TYR 94 HE2 -0.03 0.01 -0.11 -0.04 6.85 6.69 2w3oA1 LEU 95 H 0.11 0.63 0.15 -0.55 8.37 8.71 2w3oA1 LEU 95 HA 0.07 -0.03 0.24 -0.75 4.35 3.87 2w3oA1 LEU 95 HB2 0.19 0.06 0.13 -0.04 1.64 1.98 2w3oA1 LEU 95 HB3 0.08 -0.10 -0.10 -0.04 1.64 1.48 2w3oA1 LEU 95 HG 0.04 0.17 -0.00 -0.04 1.64 1.80 2w3oA1 LEU 95 HD13 -0.00 -0.03 -0.09 -0.04 0.93 0.77 2w3oA1 LEU 95 HD23 0.02 -0.03 -0.14 -0.04 0.89 0.69 2w3oA1 VAL 96 H 0.17 0.46 -0.14 -0.55 8.24 8.17 2w3oA1 VAL 96 HA 0.07 0.31 0.41 -0.75 4.13 4.16 2w3oA1 VAL 96 HB 0.10 -0.02 -0.50 -0.04 2.12 1.66 2w3oA1 VAL 96 HG13 0.19 -0.03 -0.39 -0.04 0.97 0.70 2w3oA1 VAL 96 HG23 0.05 0.09 -0.22 -0.04 0.95 0.83 2w3oA1 ASN 97 H 0.03 0.60 0.13 -0.55 8.53 8.74 2w3oA1 ASN 97 HA -0.01 0.07 0.32 -0.75 4.76 4.39 2w3oA1 ASN 97 HB2 0.00 0.03 -0.27 -0.04 2.88 2.60 2w3oA1 ASN 97 HB3 -0.02 0.01 0.13 -0.04 2.79 2.88 2w3oA1 ASN 97 HD21 0.02 0.02 -0.05 -0.04 7.03 6.98 2w3oA1 ASN 97 HD22 0.03 -0.04 -0.13 -0.04 7.74 7.56 2w3oA1 GLY 98 H -0.02 0.12 -0.29 -0.55 8.43 7.70 2w3oA1 GLY 98 HA2 -0.26 -0.02 0.19 -0.51 4.01 3.41 2w3oA1 GLY 98 HA3 -0.20 0.05 0.36 -0.51 4.01 3.71 2w3oA1 GLU 99 H -0.03 0.49 -0.36 -0.55 8.60 8.16 2w3oA1 GLU 99 HA -0.05 0.16 0.81 -0.75 4.29 4.45 2w3oA1 GLU 99 HB2 -0.57 0.07 -0.04 -0.04 2.09 1.51 2w3oA1 GLU 99 HB3 -0.79 -0.10 0.06 -0.04 1.99 1.13 2w3oA1 GLU 99 HG2 -0.14 -0.01 -0.06 -0.04 2.34 2.10 2w3oA1 GLU 99 HG3 -0.12 0.24 -0.30 -0.04 2.34 2.12 2w3oA1 HIS 100 H -0.13 0.15 0.13 -0.55 8.41 8.01 2w3oA1 HIS 100 HA 0.02 0.10 0.37 -0.75 4.63 4.37 2w3oA1 HIS 100 HB2 0.03 -0.06 0.24 -0.04 3.26 3.43 2w3oA1 HIS 100 HB3 0.01 0.08 0.08 -0.04 3.20 3.33 2w3oA1 HIS 100 HD2 0.03 0.01 -0.19 -0.04 6.97 6.78 2w3oA1 HIS 100 HE1 0.02 0.00 -0.00 -0.04 7.75 7.72 2w3oA1 PRO 101 HA -0.43 0.24 0.51 -0.51 4.44 4.25 2w3oA1 PRO 101 HB2 -0.26 0.04 -0.11 -0.04 2.28 1.91 2w3oA1 PRO 101 HB3 -0.58 -0.00 -0.05 -0.04 2.02 1.35 2w3oA1 PRO 101 HG2 -0.04 0.06 0.10 -0.04 2.03 2.11 2w3oA1 PRO 101 HG3 0.00 0.04 0.05 -0.04 2.03 2.07 2w3oA1 PRO 101 HD2 0.04 0.08 0.24 -0.04 3.68 4.00 2w3oA1 PRO 101 HD3 0.07 0.03 0.11 -0.04 3.65 3.82 2w3oA1 LEU 102 H -0.23 0.56 0.29 -0.55 8.37 8.44 2w3oA1 LEU 102 HA -0.10 0.35 0.56 -0.75 4.35 4.41 2w3oA1 LEU 102 HB2 -0.08 -0.08 0.13 -0.04 1.64 1.57 2w3oA1 LEU 102 HB3 -0.07 -0.06 -0.10 -0.04 1.64 1.36 2w3oA1 LEU 102 HG -0.03 0.09 -0.43 -0.04 1.64 1.23 2w3oA1 LEU 102 HD13 -0.02 -0.03 -0.11 -0.04 0.93 0.73 2w3oA1 LEU 102 HD23 -0.02 0.01 -0.15 -0.04 0.89 0.70 2w3oA1 THR 103 H -0.17 0.66 0.21 -0.55 8.28 8.44 2w3oA1 THR 103 HA -0.16 0.21 0.89 -0.75 4.39 4.58 2w3oA1 THR 103 HB -0.20 -0.02 0.07 -0.04 4.32 4.13 2w3oA1 THR 103 HG23 -0.15 0.03 -0.25 -0.04 1.22 0.81 2w3oA1 LEU 104 H -0.15 0.69 0.30 -0.55 8.37 8.67 2w3oA1 LEU 104 HA -0.22 0.15 0.62 -0.75 4.35 4.15 2w3oA1 LEU 104 HB2 -0.08 -0.02 0.01 -0.04 1.64 1.50 2w3oA1 LEU 104 HB3 -0.09 0.03 0.09 -0.04 1.64 1.63 2w3oA1 LEU 104 HG -0.04 0.00 -0.32 -0.04 1.64 1.24 2w3oA1 LEU 104 HD13 -0.04 0.02 -0.14 -0.04 0.93 0.74 2w3oA1 LEU 104 HD23 -0.01 -0.05 -0.50 -0.04 0.89 0.29 2w3oA1 ARG 105 H -0.52 0.85 0.47 -0.55 8.46 8.71 2w3oA1 ARG 105 HA -0.24 0.10 0.87 -0.75 4.34 4.31 2w3oA1 ARG 105 HB2 -2.49 -0.01 -0.05 -0.04 1.90 -0.69 2w3oA1 ARG 105 HB3 -0.57 -0.01 0.03 -0.04 1.80 1.21 2w3oA1 ARG 105 HG2 -0.80 0.08 -0.48 -0.04 1.67 0.43 2w3oA1 ARG 105 HG3 -1.53 -0.02 -0.13 -0.04 1.67 -0.05 2w3oA1 ARG 105 HD2 -0.27 0.06 -0.10 -0.04 3.22 2.87 2w3oA1 ARG 105 HD3 -0.29 -0.01 -0.12 -0.04 3.22 2.76 2w3oA1 TRP 106 H 0.13 0.24 0.16 -0.55 7.97 7.96 2w3oA1 TRP 106 HA 0.12 0.28 0.94 -0.75 4.62 5.20 2w3oA1 TRP 106 HB2 0.01 0.01 -0.03 -0.04 3.23 3.18 2w3oA1 TRP 106 HB3 0.02 -0.04 0.13 -0.04 3.23 3.30 2w3oA1 TRP 106 HD1 0.06 -0.06 -0.14 -0.04 7.22 7.04 2w3oA1 TRP 106 HE1 0.05 -0.02 -0.06 -0.04 10.20 10.13 2w3oA1 TRP 106 HE3 0.06 -0.04 -0.15 -0.04 7.59 7.43 2w3oA1 TRP 106 HZ2 0.04 0.04 -0.04 -0.04 7.44 7.44 2w3oA1 TRP 106 HZ3 0.06 -0.07 -0.13 -0.04 7.13 6.94 2w3oA1 TRP 106 HH2 0.04 0.11 -0.15 -0.04 7.19 7.15 2w3oA1 GLU 107 H -0.28 0.65 0.16 -0.55 8.60 8.58 2w3oA1 GLU 107 HA 0.06 0.26 0.82 -0.75 4.29 4.68 2w3oA1 GLU 107 HB2 0.26 0.01 -0.07 -0.04 2.09 2.24 2w3oA1 GLU 107 HB3 -0.08 -0.00 0.08 -0.04 1.99 1.94 2w3oA1 GLU 107 HG2 -0.01 0.01 0.06 -0.04 2.34 2.36 2w3oA1 GLU 107 HG3 0.09 0.01 -0.00 -0.04 2.34 2.40