============================================================================= 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 5 1.000 4.753 -12.630 6.513 -99.200 -91.000 TRP 11 1.040 8.741 -3.147 -2.170 -99.200 -91.000 TRP6 11 1.020 7.057 -2.853 -3.846 -99.200 -91.000 TRP 14 1.040 8.761 3.550 -0.094 -99.200 -91.000 TRP6 14 1.020 9.245 1.513 -1.205 -99.200 -91.000 PHE 17 1.000 1.953 6.005 5.124 -99.200 -91.000 PHE 30 1.000 -5.229 1.956 -0.577 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b88A8 VAL 1 HA 0.01 -0.08 0.23 -0.75 4.13 3.53 2b88A8 VAL 1 HB 0.00 -0.01 0.10 -0.04 2.12 2.16 2b88A8 VAL 1 HG13 0.00 -0.01 -0.11 -0.04 0.97 0.81 2b88A8 VAL 1 HG23 0.00 -0.00 0.04 -0.04 0.95 0.95 2b88A8 ASP 2 H 0.01 0.18 0.14 -0.55 8.40 8.18 2b88A8 ASP 2 HA 0.01 0.15 0.75 -0.75 4.63 4.79 2b88A8 ASP 2 HB2 0.02 -0.04 -0.04 -0.04 2.71 2.60 2b88A8 ASP 2 HB3 0.02 -0.02 0.06 -0.04 2.70 2.72 2b88A8 ASN 3 H 0.02 0.20 0.15 -0.55 8.53 8.36 2b88A8 ASN 3 HA 0.01 0.15 0.94 -0.75 4.76 5.11 2b88A8 ASN 3 HB2 0.01 0.00 0.07 -0.04 2.88 2.92 2b88A8 ASN 3 HB3 0.01 0.03 0.00 -0.04 2.79 2.79 2b88A8 ASN 3 HD21 0.01 0.00 -0.08 -0.04 7.03 6.92 2b88A8 ASN 3 HD22 0.00 0.05 -0.12 -0.04 7.74 7.62 2b88A8 LYS 4 H -0.01 0.16 0.16 -0.55 8.42 8.19 2b88A8 LYS 4 HA 0.03 0.12 0.53 -0.75 4.32 4.24 2b88A8 LYS 4 HB2 -0.05 0.12 0.15 -0.04 1.87 2.04 2b88A8 LYS 4 HB3 -0.10 -0.03 0.14 -0.04 1.79 1.76 2b88A8 LYS 4 HG2 -0.24 0.08 0.05 -0.04 1.46 1.31 2b88A8 LYS 4 HG3 -0.51 -0.33 0.08 -0.04 1.46 0.67 2b88A8 LYS 4 HD2 0.02 0.02 0.09 -0.04 1.69 1.78 2b88A8 LYS 4 HD3 -0.04 0.07 0.04 -0.04 1.68 1.72 2b88A8 LYS 4 HE2 -0.26 -0.04 0.05 -0.04 2.99 2.69 2b88A8 LYS 4 HE3 0.08 0.07 0.03 -0.04 2.99 3.12 2b88A8 PHE 5 H 0.19 0.24 0.23 -0.55 8.34 8.44 2b88A8 PHE 5 HA 0.01 0.14 0.45 -0.75 4.62 4.46 2b88A8 PHE 5 HB2 0.01 0.00 0.13 -0.04 3.15 3.26 2b88A8 PHE 5 HB3 0.00 0.09 0.17 -0.04 3.06 3.27 2b88A8 PHE 5 HD2 0.02 -0.01 -0.02 -0.04 7.28 7.22 2b88A8 PHE 5 HE2 0.02 0.06 0.00 -0.04 7.38 7.42 2b88A8 PHE 5 HZ 0.02 0.06 0.01 -0.04 7.32 7.36 2b88A8 ASN 6 H -0.67 0.05 -0.44 -0.55 8.53 6.93 2b88A8 ASN 6 HA -0.32 0.11 0.36 -0.75 4.76 4.16 2b88A8 ASN 6 HB2 -0.23 0.01 -0.01 -0.04 2.88 2.62 2b88A8 ASN 6 HB3 -0.17 0.06 0.03 -0.04 2.79 2.67 2b88A8 ASN 6 HD21 -2.12 -0.13 -0.06 -0.04 7.03 4.68 2b88A8 ASN 6 HD22 -1.21 0.09 0.02 -0.04 7.74 6.60 2b88A8 LYS 7 H -0.06 0.38 -0.46 -0.55 8.42 7.72 2b88A8 LYS 7 HA 0.07 0.06 0.38 -0.75 4.32 4.07 2b88A8 LYS 7 HB2 0.04 0.07 0.06 -0.04 1.87 2.00 2b88A8 LYS 7 HB3 0.09 0.02 0.01 -0.04 1.79 1.86 2b88A8 LYS 7 HG2 0.02 -0.01 0.04 -0.04 1.46 1.47 2b88A8 LYS 7 HG3 -0.01 0.04 0.09 -0.04 1.46 1.54 2b88A8 LYS 7 HD2 0.01 0.04 0.01 -0.04 1.69 1.71 2b88A8 LYS 7 HD3 0.03 0.01 0.01 -0.04 1.68 1.69 2b88A8 LYS 7 HE2 0.01 0.04 0.03 -0.04 2.99 3.03 2b88A8 LYS 7 HE3 0.00 0.01 0.04 -0.04 2.99 3.00 2b88A8 GLU 8 H 0.09 0.41 -0.24 -0.55 8.60 8.31 2b88A8 GLU 8 HA 0.21 0.04 0.45 -0.75 4.29 4.24 2b88A8 GLU 8 HB2 0.15 0.18 0.18 -0.04 2.09 2.57 2b88A8 GLU 8 HB3 0.11 0.09 0.13 -0.04 1.99 2.28 2b88A8 GLU 8 HG2 0.02 -0.04 0.07 -0.04 2.34 2.35 2b88A8 GLU 8 HG3 0.01 0.02 0.04 -0.04 2.34 2.36 2b88A8 LEU 9 H 0.13 0.29 -0.31 -0.55 8.37 7.94 2b88A8 LEU 9 HA 0.16 0.06 0.52 -0.75 4.35 4.34 2b88A8 LEU 9 HB2 0.07 0.18 0.18 -0.04 1.64 2.03 2b88A8 LEU 9 HB3 0.10 0.00 0.03 -0.04 1.64 1.72 2b88A8 LEU 9 HG 0.14 0.02 -0.09 -0.04 1.64 1.67 2b88A8 LEU 9 HD13 0.21 -0.03 0.02 -0.04 0.93 1.09 2b88A8 LEU 9 HD23 0.12 0.01 -0.06 -0.04 0.89 0.91 2b88A8 GLY 10 H 0.17 0.37 -0.16 -0.55 8.43 8.26 2b88A8 GLY 10 HA2 0.18 0.06 0.49 -0.51 4.01 4.23 2b88A8 GLY 10 HA3 0.17 0.06 0.30 -0.51 4.01 4.03 2b88A8 TRP 11 H 0.42 0.30 -0.32 -0.55 7.97 7.82 2b88A8 TRP 11 HA 0.67 0.05 0.42 -0.75 4.62 5.01 2b88A8 TRP 11 HB2 0.18 0.14 0.13 -0.04 3.23 3.64 2b88A8 TRP 11 HB3 0.13 0.10 0.23 -0.04 3.23 3.65 2b88A8 TRP 11 HD1 0.27 0.00 -0.01 -0.04 7.22 7.44 2b88A8 TRP 11 HE1 0.30 0.01 -0.02 -0.04 10.20 10.45 2b88A8 TRP 11 HE3 -0.01 0.02 -0.24 -0.04 7.59 7.32 2b88A8 TRP 11 HZ2 0.11 0.02 -0.03 -0.04 7.44 7.50 2b88A8 TRP 11 HZ3 -0.08 -0.02 -0.15 -0.04 7.13 6.84 2b88A8 TRP 11 HH2 -0.03 0.01 -0.04 -0.04 7.19 7.09 2b88A8 ALA 12 H 0.41 0.74 0.05 -0.55 8.40 9.05 2b88A8 ALA 12 HA -0.17 0.06 0.48 -0.75 4.34 3.95 2b88A8 ALA 12 HB3 0.16 0.06 0.08 -0.04 1.41 1.66 2b88A8 THR 13 H 0.13 0.42 -0.29 -0.55 8.28 7.99 2b88A8 THR 13 HA -0.06 0.01 0.35 -0.75 4.39 3.93 2b88A8 THR 13 HB 0.20 0.03 0.14 -0.04 4.32 4.65 2b88A8 THR 13 HG23 0.21 -0.02 -0.07 -0.04 1.22 1.30 2b88A8 TRP 14 H 0.29 0.39 -0.24 -0.55 7.97 7.86 2b88A8 TRP 14 HA 0.17 0.06 0.41 -0.75 4.62 4.50 2b88A8 TRP 14 HB2 0.00 -0.03 0.05 -0.04 3.23 3.21 2b88A8 TRP 14 HB3 -0.04 0.20 0.15 -0.04 3.23 3.50 2b88A8 TRP 14 HD1 -0.05 -0.01 -0.11 -0.04 7.22 7.01 2b88A8 TRP 14 HE1 -0.12 0.00 -0.09 -0.04 10.20 9.95 2b88A8 TRP 14 HE3 -0.26 0.15 0.25 -0.04 7.59 7.70 2b88A8 TRP 14 HZ2 -0.24 -0.01 -0.03 -0.04 7.44 7.12 2b88A8 TRP 14 HZ3 -1.50 -0.14 0.09 -0.04 7.13 5.53 2b88A8 TRP 14 HH2 -0.60 -0.05 -0.01 -0.04 7.19 6.50 2b88A8 GLU 15 H -1.13 0.36 -0.24 -0.55 8.60 7.05 2b88A8 GLU 15 HA -1.56 0.04 0.34 -0.75 4.29 2.36 2b88A8 GLU 15 HB2 -0.85 0.02 0.23 -0.04 2.09 1.45 2b88A8 GLU 15 HB3 -0.82 -0.04 -0.03 -0.04 1.99 1.06 2b88A8 GLU 15 HG2 -3.81 0.05 0.12 -0.04 2.34 -1.34 2b88A8 GLU 15 HG3 -2.49 -0.07 -0.05 -0.04 2.34 -0.32 2b88A8 ILE 16 H -0.39 0.71 -0.14 -0.55 8.25 7.88 2b88A8 ILE 16 HA -0.23 0.03 0.42 -0.75 4.18 3.64 2b88A8 ILE 16 HB -0.21 0.13 0.12 -0.04 1.89 1.90 2b88A8 ILE 16 HG12 -0.25 -0.07 -0.06 -0.04 1.49 1.08 2b88A8 ILE 16 HG13 -0.25 0.09 0.09 -0.04 1.21 1.10 2b88A8 ILE 16 HG23 -0.05 -0.03 -0.02 -0.04 0.93 0.79 2b88A8 ILE 16 HD13 -0.04 -0.08 -0.29 -0.04 0.88 0.44 2b88A8 PHE 17 H -0.09 0.47 -0.24 -0.55 8.34 7.93 2b88A8 PHE 17 HA -0.01 -0.06 0.37 -0.75 4.62 4.16 2b88A8 PHE 17 HB2 -0.01 0.22 0.26 -0.04 3.15 3.58 2b88A8 PHE 17 HB3 0.03 -0.02 -0.02 -0.04 3.06 3.00 2b88A8 PHE 17 HD2 0.04 0.02 -0.08 -0.04 7.28 7.22 2b88A8 PHE 17 HE2 0.03 -0.06 -0.06 -0.04 7.38 7.25 2b88A8 PHE 17 HZ 0.02 -0.02 -0.02 -0.04 7.32 7.25 2b88A8 ASN 18 H -0.12 0.26 -0.81 -0.55 8.53 7.31 2b88A8 ASN 18 HA 0.05 0.04 0.49 -0.75 4.76 4.59 2b88A8 ASN 18 HB2 -0.28 0.16 0.15 -0.04 2.88 2.88 2b88A8 ASN 18 HB3 -0.03 -0.10 0.16 -0.04 2.79 2.78 2b88A8 ASN 18 HD21 0.29 -0.04 -0.01 -0.04 7.03 7.23 2b88A8 ASN 18 HD22 0.58 -0.07 -0.05 -0.04 7.74 8.16 2b88A8 LEU 19 H 0.01 0.24 -0.78 -0.55 8.37 7.29 2b88A8 LEU 19 HA -0.04 0.16 0.71 -0.75 4.35 4.43 2b88A8 LEU 19 HB2 -0.00 0.10 0.21 -0.04 1.64 1.90 2b88A8 LEU 19 HB3 -0.02 -0.19 0.07 -0.04 1.64 1.46 2b88A8 LEU 19 HG -0.13 0.16 0.10 -0.04 1.64 1.73 2b88A8 LEU 19 HD13 -0.12 -0.06 -0.21 -0.04 0.93 0.50 2b88A8 LEU 19 HD23 -0.10 0.01 -0.06 -0.04 0.89 0.70 2b88A8 PRO 20 HA 0.02 0.12 0.38 -0.51 4.44 4.45 2b88A8 PRO 20 HB2 0.01 0.03 0.04 -0.04 2.28 2.32 2b88A8 PRO 20 HB3 0.01 0.01 0.13 -0.04 2.02 2.12 2b88A8 PRO 20 HG2 -0.00 0.01 0.07 -0.04 2.03 2.06 2b88A8 PRO 20 HG3 -0.00 0.06 0.10 -0.04 2.03 2.14 2b88A8 PRO 20 HD2 -0.01 0.04 0.17 -0.04 3.68 3.84 2b88A8 PRO 20 HD3 -0.02 0.30 0.35 -0.04 3.65 4.24 2b88A8 ASN 21 H 0.01 -0.09 -0.50 -0.55 8.53 7.41 2b88A8 ASN 21 HA 0.02 0.25 0.90 -0.75 4.76 5.17 2b88A8 ASN 21 HB2 0.01 -0.13 -0.01 -0.04 2.88 2.71 2b88A8 ASN 21 HB3 0.02 0.10 -0.21 -0.04 2.79 2.66 2b88A8 ASN 21 HD21 0.01 -0.09 -0.12 -0.04 7.03 6.79 2b88A8 ASN 21 HD22 0.01 0.17 -0.06 -0.04 7.74 7.82 2b88A8 LEU 22 H 0.04 0.06 -0.07 -0.55 8.37 7.86 2b88A8 LEU 22 HA 0.06 0.02 0.43 -0.75 4.35 4.11 2b88A8 LEU 22 HB2 0.09 0.18 0.02 -0.04 1.64 1.89 2b88A8 LEU 22 HB3 0.09 -0.16 0.03 -0.04 1.64 1.55 2b88A8 LEU 22 HG 0.03 -0.05 0.05 -0.04 1.64 1.64 2b88A8 LEU 22 HD13 0.06 0.00 -0.03 -0.04 0.93 0.92 2b88A8 LEU 22 HD23 0.15 -0.03 -0.08 -0.04 0.89 0.89 2b88A8 ASN 23 H 0.05 0.04 0.25 -0.55 8.53 8.33 2b88A8 ASN 23 HA 0.07 0.32 0.85 -0.75 4.76 5.24 2b88A8 ASN 23 HB2 0.03 -0.06 0.14 -0.04 2.88 2.95 2b88A8 ASN 23 HB3 0.03 0.24 0.00 -0.04 2.79 3.02 2b88A8 ASN 23 HD21 0.02 0.21 0.01 -0.04 7.03 7.23 2b88A8 ASN 23 HD22 0.01 0.02 0.04 -0.04 7.74 7.78 2b88A8 GLY 24 H 0.08 0.28 0.15 -0.55 8.43 8.40 2b88A8 GLY 24 HA2 0.23 0.09 0.35 -0.51 4.01 4.17 2b88A8 GLY 24 HA3 0.10 0.12 0.33 -0.51 4.01 4.05 2b88A8 VAL 25 H 0.02 0.03 -0.52 -0.55 8.24 7.22 2b88A8 VAL 25 HA -0.04 0.13 0.49 -0.75 4.13 3.96 2b88A8 VAL 25 HB -0.03 -0.02 0.06 -0.04 2.12 2.09 2b88A8 VAL 25 HG13 -0.06 0.02 -0.08 -0.04 0.97 0.81 2b88A8 VAL 25 HG23 -0.01 0.02 -0.01 -0.04 0.95 0.91 2b88A8 GLN 26 H -0.04 0.11 0.01 -0.55 8.47 8.00 2b88A8 GLN 26 HA -0.32 0.11 0.46 -0.75 4.36 3.86 2b88A8 GLN 26 HB2 0.03 -0.14 0.23 -0.04 2.15 2.23 2b88A8 GLN 26 HB3 0.10 0.06 0.04 -0.04 2.02 2.18 2b88A8 GLN 26 HG2 -0.07 0.04 0.03 -0.04 2.40 2.36 2b88A8 GLN 26 HG3 -0.03 -0.08 0.08 -0.04 2.39 2.31 2b88A8 GLN 26 HE21 0.03 0.14 -0.02 -0.04 6.97 7.09 2b88A8 GLN 26 HE22 0.01 -0.04 0.00 -0.04 7.69 7.61 2b88A8 VAL 27 H -0.04 0.59 -0.05 -0.55 8.24 8.19 2b88A8 VAL 27 HA 0.04 0.08 0.34 -0.75 4.13 3.84 2b88A8 VAL 27 HB -0.27 -0.01 0.01 -0.04 2.12 1.82 2b88A8 VAL 27 HG13 -1.57 -0.00 -0.12 -0.04 0.97 -0.77 2b88A8 VAL 27 HG23 0.06 0.01 -0.16 -0.04 0.95 0.82 2b88A8 LYS 28 H -0.13 0.38 -0.28 -0.55 8.42 7.83 2b88A8 LYS 28 HA -0.11 -0.01 0.33 -0.75 4.32 3.78 2b88A8 LYS 28 HB2 -0.01 0.13 0.21 -0.04 1.87 2.16 2b88A8 LYS 28 HB3 -0.07 0.12 0.17 -0.04 1.79 1.97 2b88A8 LYS 28 HG2 -0.05 -0.03 -0.12 -0.04 1.46 1.22 2b88A8 LYS 28 HG3 -0.00 -0.04 0.05 -0.04 1.46 1.42 2b88A8 LYS 28 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.61 2b88A8 LYS 28 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 2b88A8 LYS 28 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.88 2b88A8 LYS 28 HE3 -0.04 0.08 0.00 -0.04 2.99 2.99 2b88A8 ALA 29 H -0.28 0.33 -0.60 -0.55 8.40 7.30 2b88A8 ALA 29 HA -0.19 0.02 0.44 -0.75 4.34 3.85 2b88A8 ALA 29 HB3 -0.56 0.03 0.13 -0.04 1.41 0.97 2b88A8 PHE 30 H -0.48 0.54 -0.11 -0.55 8.34 7.74 2b88A8 PHE 30 HA -0.05 0.01 0.53 -0.75 4.62 4.36 2b88A8 PHE 30 HB2 -0.15 0.12 0.16 -0.04 3.15 3.24 2b88A8 PHE 30 HB3 -0.08 -0.08 0.01 -0.04 3.06 2.86 2b88A8 PHE 30 HD2 -0.08 -0.08 -0.08 -0.04 7.28 7.00 2b88A8 PHE 30 HE2 -0.04 -0.06 -0.09 -0.04 7.38 7.16 2b88A8 PHE 30 HZ -0.03 0.03 -0.08 -0.04 7.32 7.19 2b88A8 ILE 31 H -0.08 0.84 0.01 -0.55 8.25 8.47 2b88A8 ILE 31 HA 0.00 -0.00 0.38 -0.75 4.18 3.81 2b88A8 ILE 31 HB -0.05 0.09 0.07 -0.04 1.89 1.95 2b88A8 ILE 31 HG12 -0.33 -0.05 -0.69 -0.04 1.49 0.38 2b88A8 ILE 31 HG13 -0.25 -0.02 -0.09 -0.04 1.21 0.81 2b88A8 ILE 31 HG23 0.03 -0.02 -0.00 -0.04 0.93 0.90 2b88A8 ILE 31 HD13 -0.27 0.04 -0.03 -0.04 0.88 0.57 2b88A8 ASP 32 H -0.05 0.54 -0.43 -0.55 8.40 7.92 2b88A8 ASP 32 HA 0.00 -0.00 0.47 -0.75 4.63 4.35 2b88A8 ASP 32 HB2 -0.04 0.07 0.13 -0.04 2.71 2.82 2b88A8 ASP 32 HB3 -0.06 0.17 0.21 -0.04 2.70 2.98 2b88A8 SER 33 H 0.01 0.53 -0.15 -0.55 8.46 8.31 2b88A8 SER 33 HA 0.03 0.01 0.39 -0.75 4.49 4.16 2b88A8 SER 33 HB2 0.12 0.11 0.13 -0.04 3.95 4.27 2b88A8 SER 33 HB3 0.08 -0.08 0.04 -0.04 3.93 3.92 2b88A8 LEU 34 H 0.06 0.40 -0.55 -0.55 8.37 7.73 2b88A8 LEU 34 HA 0.08 0.08 0.29 -0.75 4.35 4.05 2b88A8 LEU 34 HB2 0.06 0.20 0.18 -0.04 1.64 2.04 2b88A8 LEU 34 HB3 0.09 -0.04 -0.06 -0.04 1.64 1.59 2b88A8 LEU 34 HG 0.11 -0.01 0.11 -0.04 1.64 1.81 2b88A8 LEU 34 HD13 0.13 -0.02 -0.00 -0.04 0.93 1.00 2b88A8 LEU 34 HD23 0.08 0.03 -0.06 -0.04 0.89 0.90 2b88A8 ARG 35 H 0.05 0.37 -0.31 -0.55 8.46 8.03 2b88A8 ARG 35 HA 0.10 -0.02 0.38 -0.75 4.34 4.05 2b88A8 ARG 35 HB2 0.04 0.16 0.10 -0.04 1.90 2.15 2b88A8 ARG 35 HB3 0.06 -0.07 0.04 -0.04 1.80 1.79 2b88A8 ARG 35 HG2 0.04 0.24 0.19 -0.04 1.67 2.10 2b88A8 ARG 35 HG3 0.04 -0.05 0.05 -0.04 1.67 1.67 2b88A8 ARG 35 HD2 0.08 -0.09 -0.12 -0.04 3.22 3.05 2b88A8 ARG 35 HD3 0.06 -0.02 -0.00 -0.04 3.22 3.22 2b88A8 ASP 36 H 0.04 0.32 -0.32 -0.55 8.40 7.90 2b88A8 ASP 36 HA 0.02 0.01 0.43 -0.75 4.63 4.34 2b88A8 ASP 36 HB2 0.02 0.13 0.13 -0.04 2.71 2.96 2b88A8 ASP 36 HB3 0.01 -0.07 0.08 -0.04 2.70 2.68 2b88A8 ASP 37 H 0.04 0.33 -0.64 -0.55 8.40 7.59 2b88A8 ASP 37 HA -0.00 0.07 0.49 -0.75 4.63 4.43 2b88A8 ASP 37 HB2 0.01 0.17 -0.24 -0.04 2.71 2.61 2b88A8 ASP 37 HB3 0.02 -0.08 0.05 -0.04 2.70 2.65 2b88A8 PRO 38 HA 0.12 0.17 0.53 -0.51 4.44 4.75 2b88A8 PRO 38 HB2 0.17 -0.02 0.02 -0.04 2.28 2.40 2b88A8 PRO 38 HB3 0.34 0.02 0.08 -0.04 2.02 2.42 2b88A8 PRO 38 HG2 -0.23 -0.01 0.08 -0.04 2.03 1.83 2b88A8 PRO 38 HG3 0.12 0.13 0.06 -0.04 2.03 2.31 2b88A8 PRO 38 HD2 -0.06 -0.01 0.22 -0.04 3.68 3.79 2b88A8 PRO 38 HD3 -0.02 0.30 0.10 -0.04 3.65 3.98 2b88A8 SER 39 H 0.00 0.20 -0.06 -0.55 8.46 8.06 2b88A8 SER 39 HA -0.01 0.11 0.50 -0.75 4.49 4.34 2b88A8 SER 39 HB2 -0.02 0.03 0.11 -0.04 3.95 4.02 2b88A8 SER 39 HB3 -0.02 0.03 0.01 -0.04 3.93 3.92 2b88A8 GLN 40 H 0.02 0.17 -0.47 -0.55 8.47 7.65 2b88A8 GLN 40 HA 0.01 0.07 0.45 -0.75 4.36 4.14 2b88A8 GLN 40 HB2 0.03 0.35 -0.02 -0.04 2.15 2.47 2b88A8 GLN 40 HB3 0.03 -0.10 0.03 -0.04 2.02 1.94 2b88A8 GLN 40 HG2 0.01 -0.08 -0.04 -0.04 2.40 2.24 2b88A8 GLN 40 HG3 0.02 0.10 -0.02 -0.04 2.39 2.44 2b88A8 GLN 40 HE21 -0.00 -0.02 -0.10 -0.04 6.97 6.80 2b88A8 GLN 40 HE22 -0.00 0.03 -0.03 -0.04 7.69 7.64 2b88A8 SER 41 H 0.06 0.35 -0.68 -0.55 8.46 7.64 2b88A8 SER 41 HA 0.10 0.05 0.28 -0.75 4.49 4.17 2b88A8 SER 41 HB2 0.32 -0.04 0.08 -0.04 3.95 4.26 2b88A8 SER 41 HB3 0.15 0.14 0.13 -0.04 3.93 4.31 2b88A8 ALA 42 H 0.04 0.24 -0.41 -0.55 8.40 7.73 2b88A8 ALA 42 HA 0.20 0.10 0.44 -0.75 4.34 4.32 2b88A8 ALA 42 HB3 0.01 0.03 0.05 -0.04 1.41 1.47 2b88A8 ASN 43 H 0.02 0.36 -0.08 -0.55 8.53 8.28 2b88A8 ASN 43 HA -0.02 0.08 0.53 -0.75 4.76 4.59 2b88A8 ASN 43 HB2 -0.00 -0.02 0.15 -0.04 2.88 2.97 2b88A8 ASN 43 HB3 0.01 0.07 0.11 -0.04 2.79 2.94 2b88A8 ASN 43 HD21 0.00 -0.00 0.01 -0.04 7.03 7.00 2b88A8 ASN 43 HD22 -0.00 0.02 -0.01 -0.04 7.74 7.71 2b88A8 LEU 44 H 0.01 0.73 -0.12 -0.55 8.37 8.44 2b88A8 LEU 44 HA -0.03 0.04 0.39 -0.75 4.35 3.99 2b88A8 LEU 44 HB2 0.03 0.14 0.04 -0.04 1.64 1.80 2b88A8 LEU 44 HB3 0.11 0.01 0.04 -0.04 1.64 1.76 2b88A8 LEU 44 HG 0.04 0.23 -0.41 -0.04 1.64 1.46 2b88A8 LEU 44 HD13 0.08 0.06 -0.35 -0.04 0.93 0.68 2b88A8 LEU 44 HD23 0.09 -0.01 -0.13 -0.04 0.89 0.80 2b88A8 LEU 45 H -0.05 0.35 -0.43 -0.55 8.37 7.70 2b88A8 LEU 45 HA -0.23 0.03 0.37 -0.75 4.35 3.76 2b88A8 LEU 45 HB2 0.02 0.04 0.29 -0.04 1.64 1.95 2b88A8 LEU 45 HB3 -0.06 0.03 -0.06 -0.04 1.64 1.51 2b88A8 LEU 45 HG -0.09 -0.02 -0.01 -0.04 1.64 1.49 2b88A8 LEU 45 HD13 -0.30 -0.02 -0.13 -0.04 0.93 0.45 2b88A8 LEU 45 HD23 -0.05 -0.03 0.01 -0.04 0.89 0.78 2b88A8 ALA 46 H -0.09 0.32 -0.38 -0.55 8.40 7.71 2b88A8 ALA 46 HA -0.09 0.03 0.42 -0.75 4.34 3.94 2b88A8 ALA 46 HB3 -0.05 0.05 0.19 -0.04 1.41 1.56 2b88A8 GLU 47 H -0.20 0.84 -0.05 -0.55 8.60 8.64 2b88A8 GLU 47 HA -0.12 0.03 0.42 -0.75 4.29 3.86 2b88A8 GLU 47 HB2 -0.34 0.11 0.20 -0.04 2.09 2.02 2b88A8 GLU 47 HB3 0.03 -0.04 0.01 -0.04 1.99 1.95 2b88A8 GLU 47 HG2 -0.04 0.18 0.01 -0.04 2.34 2.44 2b88A8 GLU 47 HG3 0.07 -0.04 -0.03 -0.04 2.34 2.30 2b88A8 ALA 48 H -0.65 0.43 -0.48 -0.55 8.40 7.16 2b88A8 ALA 48 HA -1.04 -0.02 0.47 -0.75 4.34 2.99 2b88A8 ALA 48 HB3 -0.47 0.10 0.17 -0.04 1.41 1.16 2b88A8 LYS 49 H -0.25 0.79 -0.01 -0.55 8.42 8.39 2b88A8 LYS 49 HA -0.11 0.01 0.42 -0.75 4.32 3.89 2b88A8 LYS 49 HB2 -0.10 0.16 0.18 -0.04 1.87 2.06 2b88A8 LYS 49 HB3 -0.07 -0.05 0.05 -0.04 1.79 1.68 2b88A8 LYS 49 HG2 -0.12 0.13 -0.06 -0.04 1.46 1.36 2b88A8 LYS 49 HG3 -0.08 -0.06 0.00 -0.04 1.46 1.29 2b88A8 LYS 49 HD2 -0.10 -0.03 0.02 -0.04 1.69 1.54 2b88A8 LYS 49 HD3 -0.16 -0.05 -0.03 -0.04 1.68 1.39 2b88A8 LYS 49 HE2 -0.18 0.07 -0.08 -0.04 2.99 2.76 2b88A8 LYS 49 HE3 -0.14 -0.06 -0.08 -0.04 2.99 2.68 2b88A8 LYS 50 H -0.14 0.45 -0.41 -0.55 8.42 7.76 2b88A8 LYS 50 HA -0.04 0.03 0.44 -0.75 4.32 4.01 2b88A8 LYS 50 HB2 -0.07 0.07 0.23 -0.04 1.87 2.06 2b88A8 LYS 50 HB3 -0.01 -0.05 0.01 -0.04 1.79 1.70 2b88A8 LYS 50 HG2 -0.02 -0.04 0.02 -0.04 1.46 1.37 2b88A8 LYS 50 HG3 -0.05 0.06 0.04 -0.04 1.46 1.46 2b88A8 LYS 50 HD2 -0.03 -0.05 -0.07 -0.04 1.69 1.49 2b88A8 LYS 50 HD3 -0.06 -0.02 -0.27 -0.04 1.68 1.30 2b88A8 LYS 50 HE2 -0.00 -0.04 -0.03 -0.04 2.99 2.87 2b88A8 LYS 50 HE3 0.00 0.02 -0.00 -0.04 2.99 2.97 2b88A8 LEU 51 H -0.08 0.53 -0.15 -0.55 8.37 8.12 2b88A8 LEU 51 HA 0.07 0.05 0.50 -0.75 4.35 4.22 2b88A8 LEU 51 HB2 0.24 0.14 0.23 -0.04 1.64 2.20 2b88A8 LEU 51 HB3 0.22 -0.08 -0.01 -0.04 1.64 1.73 2b88A8 LEU 51 HG 0.31 -0.07 0.02 -0.04 1.64 1.86 2b88A8 LEU 51 HD13 0.07 -0.01 0.03 -0.04 0.93 0.99 2b88A8 LEU 51 HD23 0.22 0.07 -0.01 -0.04 0.89 1.12 2b88A8 ASN 52 H -0.03 0.92 -0.04 -0.55 8.53 8.84 2b88A8 ASN 52 HA 0.02 -0.03 0.23 -0.75 4.76 4.22 2b88A8 ASN 52 HB2 -0.03 -0.02 0.09 -0.04 2.88 2.88 2b88A8 ASN 52 HB3 -0.04 0.12 0.18 -0.04 2.79 3.00 2b88A8 ASN 52 HD21 -0.02 0.10 -0.20 -0.04 7.03 6.86 2b88A8 ASN 52 HD22 -0.01 -0.00 -0.11 -0.04 7.74 7.57 2b88A8 ASP 53 H -0.02 0.61 -0.25 -0.55 8.40 8.18 2b88A8 ASP 53 HA -0.01 0.01 0.40 -0.75 4.63 4.27 2b88A8 ASP 53 HB2 -0.02 0.06 0.15 -0.04 2.71 2.85 2b88A8 ASP 53 HB3 -0.01 0.08 0.17 -0.04 2.70 2.89 2b88A8 ALA 54 H 0.01 0.34 -0.42 -0.55 8.40 7.78 2b88A8 ALA 54 HA 0.01 0.01 0.45 -0.75 4.34 4.05 2b88A8 ALA 54 HB3 0.02 0.03 0.14 -0.04 1.41 1.56 2b88A8 GLN 55 H 0.02 0.39 -0.29 -0.55 8.47 8.03 2b88A8 GLN 55 HA 0.01 0.04 0.64 -0.75 4.36 4.30 2b88A8 GLN 55 HB2 0.03 -0.03 0.01 -0.04 2.15 2.12 2b88A8 GLN 55 HB3 0.02 0.08 0.16 -0.04 2.02 2.24 2b88A8 GLN 55 HG2 0.02 -0.03 0.04 -0.04 2.40 2.39 2b88A8 GLN 55 HG3 0.03 -0.06 -0.06 -0.04 2.39 2.27 2b88A8 GLN 55 HE21 0.05 -0.04 -0.13 -0.04 6.97 6.81 2b88A8 GLN 55 HE22 0.04 -0.35 0.11 -0.04 7.69 7.44 2b88A8 ALA 56 H 0.01 0.12 -0.66 -0.55 8.40 7.31 2b88A8 ALA 56 HA 0.00 -0.01 0.50 -0.75 4.34 4.08 2b88A8 ALA 56 HB3 -0.00 -0.01 0.11 -0.04 1.41 1.47 2b88A8 PRO 57 HA 0.00 0.01 0.34 -0.51 4.44 4.29 2b88A8 PRO 57 HB2 0.00 0.03 -0.05 -0.04 2.28 2.22 2b88A8 PRO 57 HB3 0.00 -0.01 0.13 -0.04 2.02 2.10 2b88A8 PRO 57 HG2 0.00 -0.02 0.07 -0.04 2.03 2.04 2b88A8 PRO 57 HG3 0.00 0.02 0.10 -0.04 2.03 2.11 2b88A8 PRO 57 HD2 0.00 0.04 0.22 -0.04 3.68 3.90 2b88A8 PRO 57 HD3 0.01 0.22 0.24 -0.04 3.65 4.06 2b88A8 LYS 58 H 0.00 0.07 0.08 -0.55 8.42 8.02 2b88A8 LYS 58 HA 0.00 0.25 0.49 -0.75 4.32 4.31 2b88A8 LYS 58 HB2 0.00 -0.04 0.11 -0.04 1.87 1.90 2b88A8 LYS 58 HB3 0.00 -0.01 0.08 -0.04 1.79 1.82 2b88A8 LYS 58 HG2 0.00 0.12 -0.05 -0.04 1.46 1.50 2b88A8 LYS 58 HG3 0.00 0.01 0.01 -0.04 1.46 1.43 2b88A8 LYS 58 HD2 0.00 -0.03 0.02 -0.04 1.69 1.64 2b88A8 LYS 58 HD3 0.00 0.03 0.01 -0.04 1.68 1.68 2b88A8 LYS 58 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 2b88A8 LYS 58 HE3 0.00 0.00 0.03 -0.04 2.99 2.99