============================================================================= 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 20 1.000 142.177 -28.993-132.744 -99.200 -91.000 PHE 39 1.000 152.587 -13.606-120.619 -99.200 -91.000 HIS 40 0.900 150.033 -11.477-124.911 -99.200 -91.000 HIS 51 0.900 142.797 -10.946-118.982 -99.200 -91.000 PHE 54 1.000 142.290 -12.889-133.447 -99.200 -91.000 PHE 63 1.000 148.368 -25.212-126.009 -99.200 -91.000 PHE 73 1.000 155.381 -15.800-123.807 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qbaW1 GLY 6 HA2 -0.00 -0.04 0.18 -0.51 4.01 3.64 2qbaW1 GLY 6 HA3 -0.00 -0.05 0.17 -0.51 4.01 3.61 2qbaW1 GLY 7 H -0.00 0.07 0.08 -0.55 8.43 8.03 2qbaW1 GLY 7 HA2 -0.00 -0.04 0.30 -0.51 4.01 3.76 2qbaW1 GLY 7 HA3 -0.00 0.09 0.42 -0.51 4.01 4.01 2qbaW1 SER 8 H -0.00 0.07 -0.33 -0.55 8.46 7.66 2qbaW1 SER 8 HA -0.00 0.00 0.44 -0.75 4.49 4.18 2qbaW1 SER 8 HB2 -0.00 0.10 0.06 -0.04 3.95 4.07 2qbaW1 SER 8 HB3 -0.00 0.10 -0.24 -0.04 3.93 3.75 2qbaW1 THR 9 H -0.00 0.21 0.00 -0.55 8.28 7.94 2qbaW1 THR 9 HA -0.00 0.09 0.34 -0.75 4.39 4.07 2qbaW1 THR 9 HB -0.00 0.27 0.35 -0.04 4.32 4.90 2qbaW1 THR 9 HG23 -0.00 -0.05 -0.24 -0.04 1.22 0.88 2qbaW1 ARG 10 H -0.00 0.06 0.09 -0.55 8.46 8.06 2qbaW1 ARG 10 HA -0.00 0.02 0.37 -0.75 4.34 3.98 2qbaW1 ARG 10 HB2 -0.00 0.17 -0.16 -0.04 1.90 1.86 2qbaW1 ARG 10 HB3 -0.00 -0.03 0.12 -0.04 1.80 1.85 2qbaW1 ARG 10 HG2 -0.00 0.02 -0.04 -0.04 1.67 1.61 2qbaW1 ARG 10 HG3 -0.00 0.02 0.04 -0.04 1.67 1.68 2qbaW1 ARG 10 HD2 -0.00 0.03 -0.10 -0.04 3.22 3.11 2qbaW1 ARG 10 HD3 -0.00 -0.15 -0.17 -0.04 3.22 2.86 2qbaW1 ASN 11 H -0.00 0.22 0.20 -0.55 8.53 8.40 2qbaW1 ASN 11 HA -0.00 0.02 0.38 -0.75 4.76 4.40 2qbaW1 ASN 11 HB2 -0.00 0.28 -0.19 -0.04 2.88 2.92 2qbaW1 ASN 11 HB3 -0.00 0.03 -0.11 -0.04 2.79 2.67 2qbaW1 ASN 11 HD21 -0.00 -0.02 -0.01 -0.04 7.03 6.96 2qbaW1 ASN 11 HD22 -0.00 -0.00 -0.05 -0.04 7.74 7.64 2qbaW1 GLY 12 H -0.00 0.11 0.12 -0.55 8.43 8.11 2qbaW1 GLY 12 HA2 -0.00 0.05 0.46 -0.51 4.01 4.00 2qbaW1 GLY 12 HA3 -0.00 0.04 0.39 -0.51 4.01 3.92 2qbaW1 ARG 13 H -0.00 0.05 0.05 -0.55 8.46 8.00 2qbaW1 ARG 13 HA -0.00 0.24 0.81 -0.75 4.34 4.64 2qbaW1 ARG 13 HB2 -0.00 0.03 -0.01 -0.04 1.90 1.87 2qbaW1 ARG 13 HB3 -0.00 -0.03 0.05 -0.04 1.80 1.78 2qbaW1 ARG 13 HG2 -0.00 0.01 0.06 -0.04 1.67 1.70 2qbaW1 ARG 13 HG3 -0.00 -0.30 0.18 -0.04 1.67 1.51 2qbaW1 ARG 13 HD2 -0.00 0.06 0.05 -0.04 3.22 3.29 2qbaW1 ARG 13 HD3 -0.00 0.05 -0.01 -0.04 3.22 3.22 2qbaW1 ASP 14 H -0.00 0.05 0.08 -0.55 8.40 7.98 2qbaW1 ASP 14 HA -0.00 0.12 0.31 -0.75 4.63 4.30 2qbaW1 ASP 14 HB2 -0.00 -0.01 0.18 -0.04 2.71 2.83 2qbaW1 ASP 14 HB3 -0.01 -0.32 0.19 -0.04 2.70 2.53 2qbaW1 SER 15 H -0.01 -0.00 0.03 -0.55 8.46 7.93 2qbaW1 SER 15 HA -0.01 -0.12 0.36 -0.75 4.49 3.98 2qbaW1 SER 15 HB2 -0.00 0.35 -0.09 -0.04 3.95 4.17 2qbaW1 SER 15 HB3 -0.01 0.01 -0.03 -0.04 3.93 3.87 2qbaW1 GLU 16 H -0.01 -0.02 0.07 -0.55 8.60 8.10 2qbaW1 GLU 16 HA -0.00 0.23 0.49 -0.75 4.29 4.25 2qbaW1 GLU 16 HB2 -0.01 -0.13 0.04 -0.04 2.09 1.95 2qbaW1 GLU 16 HB3 -0.01 0.07 -0.05 -0.04 1.99 1.96 2qbaW1 GLU 16 HG2 -0.01 -0.06 0.10 -0.04 2.34 2.33 2qbaW1 GLU 16 HG3 -0.01 0.04 -0.00 -0.04 2.34 2.33 2qbaW1 ALA 17 H -0.01 -0.01 0.04 -0.55 8.40 7.88 2qbaW1 ALA 17 HA -0.00 0.15 0.09 -0.75 4.34 3.83 2qbaW1 ALA 17 HB3 0.00 0.04 -0.00 -0.04 1.41 1.41 2qbaW1 LYS 18 H 0.00 0.08 -0.07 -0.55 8.42 7.88 2qbaW1 LYS 18 HA 0.02 0.17 0.43 -0.75 4.32 4.18 2qbaW1 LYS 18 HB2 0.00 0.13 -0.59 -0.04 1.87 1.37 2qbaW1 LYS 18 HB3 0.01 0.04 -0.14 -0.04 1.79 1.66 2qbaW1 LYS 18 HG2 0.00 0.02 0.01 -0.04 1.46 1.46 2qbaW1 LYS 18 HG3 0.01 -0.17 0.14 -0.04 1.46 1.40 2qbaW1 LYS 18 HD2 0.00 0.39 0.16 -0.04 1.69 2.21 2qbaW1 LYS 18 HD3 -0.00 -0.03 0.06 -0.04 1.68 1.67 2qbaW1 LYS 18 HE2 0.00 -0.05 0.07 -0.04 2.99 2.97 2qbaW1 LYS 18 HE3 0.01 -0.15 0.12 -0.04 2.99 2.93 2qbaW1 ARG 19 H 0.03 0.25 0.10 -0.55 8.46 8.28 2qbaW1 ARG 19 HA 0.07 0.07 0.46 -0.75 4.34 4.18 2qbaW1 ARG 19 HB2 0.06 0.03 0.13 -0.04 1.90 2.07 2qbaW1 ARG 19 HB3 0.19 -0.00 -0.01 -0.04 1.80 1.93 2qbaW1 ARG 19 HG2 0.09 0.05 0.05 -0.04 1.67 1.81 2qbaW1 ARG 19 HG3 0.25 0.05 0.06 -0.04 1.67 2.00 2qbaW1 ARG 19 HD2 0.00 0.10 0.04 -0.04 3.22 3.32 2qbaW1 ARG 19 HD3 0.05 -0.13 0.02 -0.04 3.22 3.12 2qbaW1 LEU 20 H -0.03 -0.01 -0.31 -0.55 8.37 7.48 2qbaW1 LEU 20 HA -0.06 0.28 0.77 -0.75 4.35 4.58 2qbaW1 LEU 20 HB2 -0.11 -0.17 -0.05 -0.04 1.64 1.27 2qbaW1 LEU 20 HB3 -0.09 0.09 0.07 -0.04 1.64 1.66 2qbaW1 LEU 20 HG -0.03 -0.01 -0.18 -0.04 1.64 1.38 2qbaW1 LEU 20 HD13 -0.05 0.00 -0.08 -0.04 0.93 0.76 2qbaW1 LEU 20 HD23 -0.02 0.04 -0.34 -0.04 0.89 0.52 2qbaW1 GLY 21 H -0.07 0.13 -0.07 -0.55 8.43 7.87 2qbaW1 GLY 21 HA2 -1.03 0.25 0.75 -0.51 4.01 3.48 2qbaW1 GLY 21 HA3 -0.38 -0.09 0.39 -0.51 4.01 3.41 2qbaW1 VAL 22 H 0.06 0.10 -0.18 -0.55 8.24 7.67 2qbaW1 VAL 22 HA 0.47 -0.05 0.38 -0.75 4.13 4.18 2qbaW1 VAL 22 HB 0.13 0.05 -0.02 -0.04 2.12 2.23 2qbaW1 VAL 22 HG13 0.07 -0.01 -0.01 -0.04 0.97 0.98 2qbaW1 VAL 22 HG23 0.26 0.01 0.02 -0.04 0.95 1.19 2qbaW1 LYS 23 H 0.80 -0.01 0.15 -0.55 8.42 8.81 2qbaW1 LYS 23 HA 0.39 0.04 0.22 -0.75 4.32 4.21 2qbaW1 LYS 23 HB2 0.15 -0.01 0.13 -0.04 1.87 2.10 2qbaW1 LYS 23 HB3 0.17 -0.11 -0.28 -0.04 1.79 1.53 2qbaW1 LYS 23 HG2 0.07 -0.09 -0.05 -0.04 1.46 1.35 2qbaW1 LYS 23 HG3 0.13 0.42 -0.12 -0.04 1.46 1.85 2qbaW1 LYS 23 HD2 0.06 -0.22 0.16 -0.04 1.69 1.65 2qbaW1 LYS 23 HD3 0.05 -0.03 0.06 -0.04 1.68 1.72 2qbaW1 LYS 23 HE2 -0.02 -0.07 -0.00 -0.04 2.99 2.86 2qbaW1 LYS 23 HE3 -0.02 -0.05 -0.01 -0.04 2.99 2.88 2qbaW1 ARG 24 H 0.12 0.09 0.13 -0.55 8.46 8.24 2qbaW1 ARG 24 HA 0.10 -0.14 0.45 -0.75 4.34 3.99 2qbaW1 ARG 24 HB2 0.04 -0.01 0.10 -0.04 1.90 1.99 2qbaW1 ARG 24 HB3 0.05 -0.00 0.17 -0.04 1.80 1.97 2qbaW1 ARG 24 HG2 -0.01 -0.02 -0.05 -0.04 1.67 1.54 2qbaW1 ARG 24 HG3 -0.05 -0.00 -0.24 -0.04 1.67 1.33 2qbaW1 ARG 24 HD2 0.02 -0.00 0.02 -0.04 3.22 3.21 2qbaW1 ARG 24 HD3 -0.01 -0.04 -0.09 -0.04 3.22 3.04 2qbaW1 PHE 25 H 0.14 0.12 0.36 -0.55 8.34 8.40 2qbaW1 PHE 25 HA 0.01 0.17 0.61 -0.75 4.62 4.65 2qbaW1 PHE 25 HB2 0.00 0.11 -0.11 -0.04 3.15 3.11 2qbaW1 PHE 25 HB3 -0.01 -0.34 0.14 -0.04 3.06 2.81 2qbaW1 PHE 25 HD2 0.02 0.18 -0.15 -0.04 7.28 7.29 2qbaW1 PHE 25 HE2 0.03 0.02 0.00 -0.04 7.38 7.39 2qbaW1 PHE 25 HZ 0.02 -0.03 0.01 -0.04 7.32 7.28 2qbaW1 GLY 26 H 0.33 0.15 0.18 -0.55 8.43 8.54 2qbaW1 GLY 26 HA2 0.05 0.11 0.46 -0.51 4.01 4.13 2qbaW1 GLY 26 HA3 0.10 -0.02 0.33 -0.51 4.01 3.91 2qbaW1 GLY 27 H 0.16 -0.09 -0.33 -0.55 8.43 7.62 2qbaW1 GLY 27 HA2 0.00 -0.09 0.24 -0.51 4.01 3.65 2qbaW1 GLY 27 HA3 0.03 0.11 0.13 -0.51 4.01 3.77 2qbaW1 GLU 28 H -0.02 -0.05 -0.06 -0.55 8.60 7.92 2qbaW1 GLU 28 HA -0.01 0.17 0.45 -0.75 4.29 4.15 2qbaW1 GLU 28 HB2 -0.02 -0.03 0.01 -0.04 2.09 2.02 2qbaW1 GLU 28 HB3 -0.05 -0.04 -0.13 -0.04 1.99 1.74 2qbaW1 GLU 28 HG2 -0.01 0.03 0.01 -0.04 2.34 2.33 2qbaW1 GLU 28 HG3 -0.01 -0.08 0.08 -0.04 2.34 2.29 2qbaW1 SER 29 H -0.02 0.10 0.10 -0.55 8.46 8.09 2qbaW1 SER 29 HA -0.01 -0.00 0.20 -0.75 4.49 3.92 2qbaW1 SER 29 HB2 -0.01 -0.02 0.03 -0.04 3.95 3.91 2qbaW1 SER 29 HB3 0.02 0.02 -0.00 -0.04 3.93 3.93 2qbaW1 VAL 30 H -0.11 -0.20 -1.00 -0.55 8.24 6.39 2qbaW1 VAL 30 HA -0.42 0.45 0.39 -0.75 4.13 3.80 2qbaW1 VAL 30 HB -0.51 0.19 0.09 -0.04 2.12 1.85 2qbaW1 VAL 30 HG13 -0.05 -0.08 -0.21 -0.04 0.97 0.59 2qbaW1 VAL 30 HG23 -0.59 0.01 -0.16 -0.04 0.95 0.16 2qbaW1 LEU 31 H -0.22 0.21 0.02 -0.55 8.37 7.83 2qbaW1 LEU 31 HA -0.12 0.16 0.82 -0.75 4.35 4.45 2qbaW1 LEU 31 HB2 -0.14 -0.15 0.18 -0.04 1.64 1.48 2qbaW1 LEU 31 HB3 -0.13 -0.00 0.07 -0.04 1.64 1.53 2qbaW1 LEU 31 HG -0.09 0.07 -0.06 -0.04 1.64 1.52 2qbaW1 LEU 31 HD13 -0.07 0.02 0.05 -0.04 0.93 0.88 2qbaW1 LEU 31 HD23 -0.06 0.05 -0.05 -0.04 0.89 0.79 2qbaW1 ALA 32 H -0.15 0.02 -0.01 -0.55 8.40 7.71 2qbaW1 ALA 32 HA -0.11 0.39 0.36 -0.75 4.34 4.22 2qbaW1 ALA 32 HB3 -0.08 0.03 -0.04 -0.04 1.41 1.28 2qbaW1 GLY 33 H -0.14 0.17 -0.03 -0.55 8.43 7.88 2qbaW1 GLY 33 HA2 -0.14 -0.10 0.36 -0.51 4.01 3.63 2qbaW1 GLY 33 HA3 -0.13 0.22 0.37 -0.51 4.01 3.96 2qbaW1 SER 34 H -0.05 0.12 -1.11 -0.55 8.46 6.87 2qbaW1 SER 34 HA 0.03 0.09 0.36 -0.75 4.49 4.22 2qbaW1 SER 34 HB2 0.09 0.28 0.07 -0.04 3.95 4.35 2qbaW1 SER 34 HB3 0.01 0.04 -0.08 -0.04 3.93 3.86 2qbaW1 ILE 35 H 0.00 0.70 0.18 -0.55 8.25 8.58 2qbaW1 ILE 35 HA -0.00 0.22 0.87 -0.75 4.18 4.52 2qbaW1 ILE 35 HB -0.02 0.03 -0.01 -0.04 1.89 1.85 2qbaW1 ILE 35 HG12 -0.01 -0.03 0.27 -0.04 1.49 1.69 2qbaW1 ILE 35 HG13 -0.01 0.07 0.09 -0.04 1.21 1.33 2qbaW1 ILE 35 HG23 -0.01 0.03 0.09 -0.04 0.93 0.99 2qbaW1 ILE 35 HD13 -0.01 -0.02 0.06 -0.04 0.88 0.87 2qbaW1 ILE 36 H 0.02 0.07 -0.33 -0.55 8.25 7.46 2qbaW1 ILE 36 HA 0.01 0.08 0.17 -0.75 4.18 3.69 2qbaW1 ILE 36 HB 0.01 -0.04 0.03 -0.04 1.89 1.86 2qbaW1 ILE 36 HG12 0.02 0.17 -0.22 -0.04 1.49 1.42 2qbaW1 ILE 36 HG13 0.03 -0.20 -0.19 -0.04 1.21 0.80 2qbaW1 ILE 36 HG23 0.00 0.07 -0.05 -0.04 0.93 0.91 2qbaW1 ILE 36 HD13 0.04 0.01 -0.07 -0.04 0.88 0.81 2qbaW1 VAL 37 H 0.01 0.36 0.36 -0.55 8.24 8.42 2qbaW1 VAL 37 HA 0.07 0.23 0.14 -0.75 4.13 3.81 2qbaW1 VAL 37 HB 0.01 -0.04 0.00 -0.04 2.12 2.05 2qbaW1 VAL 37 HG13 -0.04 -0.09 -0.04 -0.04 0.97 0.76 2qbaW1 VAL 37 HG23 -0.01 0.12 0.12 -0.04 0.95 1.13 2qbaW1 ARG 38 H 0.22 0.10 0.03 -0.55 8.46 8.26 2qbaW1 ARG 38 HA 0.26 -0.00 0.31 -0.75 4.34 4.15 2qbaW1 ARG 38 HB2 0.02 0.03 0.23 -0.04 1.90 2.15 2qbaW1 ARG 38 HB3 0.05 -0.04 0.10 -0.04 1.80 1.87 2qbaW1 ARG 38 HG2 0.03 0.30 -0.94 -0.04 1.67 1.02 2qbaW1 ARG 38 HG3 0.02 0.00 -0.14 -0.04 1.67 1.50 2qbaW1 ARG 38 HD2 0.02 0.01 -0.06 -0.04 3.22 3.16 2qbaW1 ARG 38 HD3 0.03 -0.14 -0.19 -0.04 3.22 2.88 2qbaW1 GLN 39 H 0.06 0.10 -0.24 -0.55 8.47 7.85 2qbaW1 GLN 39 HA -0.17 0.11 0.87 -0.75 4.36 4.42 2qbaW1 GLN 39 HB2 -0.08 -0.07 0.03 -0.04 2.15 1.99 2qbaW1 GLN 39 HB3 -0.03 0.69 -0.08 -0.04 2.02 2.55 2qbaW1 GLN 39 HG2 -0.18 0.11 -0.58 -0.04 2.40 1.71 2qbaW1 GLN 39 HG3 -0.15 -0.55 -0.04 -0.04 2.39 1.62 2qbaW1 GLN 39 HE21 0.00 -0.27 -0.18 -0.04 6.97 6.48 2qbaW1 GLN 39 HE22 -0.01 0.14 -0.14 -0.04 7.69 7.64 2qbaW1 ARG 40 H -0.30 -0.30 0.21 -0.55 8.46 7.52 2qbaW1 ARG 40 HA -0.48 0.17 0.44 -0.75 4.34 3.73 2qbaW1 ARG 40 HB2 -0.39 0.03 -0.31 -0.04 1.90 1.19 2qbaW1 ARG 40 HB3 -0.42 0.00 -0.06 -0.04 1.80 1.28 2qbaW1 ARG 40 HG2 -0.32 -0.01 0.15 -0.04 1.67 1.45 2qbaW1 ARG 40 HG3 -0.25 0.05 0.05 -0.04 1.67 1.48 2qbaW1 ARG 40 HD2 0.01 0.01 -0.03 -0.04 3.22 3.17 2qbaW1 ARG 40 HD3 -0.15 -0.02 -0.08 -0.04 3.22 2.93 2qbaW1 GLY 41 H -0.31 0.06 0.21 -0.55 8.43 7.85 2qbaW1 GLY 41 HA2 -0.38 0.23 0.73 -0.51 4.01 4.07 2qbaW1 GLY 41 HA3 -0.08 0.12 0.33 -0.51 4.01 3.87 2qbaW1 THR 42 H -0.16 -0.13 0.08 -0.55 8.28 7.53 2qbaW1 THR 42 HA -0.02 0.11 0.44 -0.75 4.39 4.17 2qbaW1 THR 42 HB -0.06 0.04 0.02 -0.04 4.32 4.28 2qbaW1 THR 42 HG23 -0.00 0.02 -0.01 -0.04 1.22 1.18 2qbaW1 LYS 43 H -0.16 0.03 -0.63 -0.55 8.42 7.11 2qbaW1 LYS 43 HA 0.05 0.06 0.41 -0.75 4.32 4.10 2qbaW1 LYS 43 HB2 0.00 -0.01 -0.10 -0.04 1.87 1.73 2qbaW1 LYS 43 HB3 0.05 0.00 -0.12 -0.04 1.79 1.69 2qbaW1 LYS 43 HG2 0.07 0.02 -0.50 -0.04 1.46 1.00 2qbaW1 LYS 43 HG3 0.14 -0.09 -0.12 -0.04 1.46 1.34 2qbaW1 LYS 43 HD2 0.34 -0.08 -0.06 -0.04 1.69 1.85 2qbaW1 LYS 43 HD3 0.16 0.12 0.24 -0.04 1.68 2.17 2qbaW1 LYS 43 HE2 0.41 -0.09 -0.00 -0.04 2.99 3.26 2qbaW1 LYS 43 HE3 0.16 0.04 0.03 -0.04 2.99 3.18 2qbaW1 PHE 44 H -0.02 -0.30 0.02 -0.55 8.34 7.49 2qbaW1 PHE 44 HA -0.13 0.23 0.65 -0.75 4.62 4.61 2qbaW1 PHE 44 HB2 -1.14 -0.13 0.07 -0.04 3.15 1.91 2qbaW1 PHE 44 HB3 -2.10 0.10 -0.11 -0.04 3.06 0.91 2qbaW1 PHE 44 HD2 -0.49 -0.07 0.08 -0.04 7.28 6.76 2qbaW1 PHE 44 HE2 -0.05 -0.04 -0.03 -0.04 7.38 7.22 2qbaW1 PHE 44 HZ -0.05 -0.05 -0.09 -0.04 7.32 7.09 2qbaW1 HIS 45 H 0.71 0.15 0.16 -0.55 8.41 8.88 2qbaW1 HIS 45 HA 0.08 0.02 0.45 -0.75 4.63 4.42 2qbaW1 HIS 45 HB2 0.10 -0.01 -0.05 -0.04 3.26 3.27 2qbaW1 HIS 45 HB3 0.06 -0.02 -0.02 -0.04 3.20 3.18 2qbaW1 HIS 45 HD2 0.10 -0.01 -0.05 -0.04 6.97 6.96 2qbaW1 HIS 45 HE1 0.19 0.01 0.05 -0.04 7.75 7.96 2qbaW1 ALA 46 H 0.17 0.39 0.37 -0.55 8.40 8.78 2qbaW1 ALA 46 HA 0.15 0.05 0.64 -0.75 4.34 4.43 2qbaW1 ALA 46 HB3 0.35 -0.02 -0.15 -0.04 1.41 1.56 2qbaW1 GLY 47 H 0.05 0.07 0.12 -0.55 8.43 8.12 2qbaW1 GLY 47 HA2 0.03 0.04 0.32 -0.51 4.01 3.89 2qbaW1 GLY 47 HA3 0.04 -0.12 0.45 -0.51 4.01 3.86 2qbaW1 ALA 48 H 0.03 0.12 0.14 -0.55 8.40 8.14 2qbaW1 ALA 48 HA 0.04 0.02 0.36 -0.75 4.34 4.01 2qbaW1 ALA 48 HB3 0.03 0.04 0.14 -0.04 1.41 1.58 2qbaW1 ASN 49 H 0.05 -0.18 -0.16 -0.55 8.53 7.68 2qbaW1 ASN 49 HA 0.11 -0.51 0.65 -0.75 4.76 4.25 2qbaW1 ASN 49 HB2 0.01 -0.05 0.02 -0.04 2.88 2.82 2qbaW1 ASN 49 HB3 0.01 -0.08 -0.04 -0.04 2.79 2.64 2qbaW1 ASN 49 HD21 0.07 0.00 -0.26 -0.04 7.03 6.80 2qbaW1 ASN 49 HD22 0.09 -0.31 -0.18 -0.04 7.74 7.30 2qbaW1 VAL 50 H 0.25 -0.15 0.02 -0.55 8.24 7.81 2qbaW1 VAL 50 HA 0.19 0.10 0.39 -0.75 4.13 4.05 2qbaW1 VAL 50 HB 0.11 -0.14 0.10 -0.04 2.12 2.15 2qbaW1 VAL 50 HG13 0.17 0.13 -0.12 -0.04 0.97 1.11 2qbaW1 VAL 50 HG23 0.10 0.05 -0.34 -0.04 0.95 0.71 2qbaW1 GLY 51 H 0.03 0.25 0.04 -0.55 8.43 8.20 2qbaW1 GLY 51 HA2 -0.20 0.09 0.36 -0.51 4.01 3.75 2qbaW1 GLY 51 HA3 0.01 -0.01 0.43 -0.51 4.01 3.92 2qbaW1 CYS 52 H 0.10 0.20 0.51 -0.55 8.50 8.77 2qbaW1 CYS 52 HA -0.01 0.04 0.03 -0.75 4.58 3.88 2qbaW1 CYS 52 HB2 -0.25 -0.06 -0.17 -0.04 2.97 2.45 2qbaW1 CYS 52 HB3 -0.27 0.15 -0.16 -0.04 2.97 2.65 2qbaW1 GLY 53 H 0.04 0.25 0.03 -0.55 8.43 8.20 2qbaW1 GLY 53 HA2 -0.04 0.10 0.23 -0.51 4.01 3.78 2qbaW1 GLY 53 HA3 -0.01 -0.00 0.27 -0.51 4.01 3.76 2qbaW1 ARG 54 H -0.06 0.13 0.13 -0.55 8.46 8.11 2qbaW1 ARG 54 HA -0.10 0.11 0.41 -0.75 4.34 4.01 2qbaW1 ARG 54 HB2 -0.08 -0.06 0.09 -0.04 1.90 1.81 2qbaW1 ARG 54 HB3 -0.08 0.05 0.09 -0.04 1.80 1.82 2qbaW1 ARG 54 HG2 -0.05 0.06 0.10 -0.04 1.67 1.75 2qbaW1 ARG 54 HG3 -0.05 -0.08 0.19 -0.04 1.67 1.68 2qbaW1 ARG 54 HD2 -0.03 0.02 0.05 -0.04 3.22 3.22 2qbaW1 ARG 54 HD3 -0.04 -0.03 0.05 -0.04 3.22 3.16 2qbaW1 ASP 55 H -0.10 0.03 -0.33 -0.55 8.40 7.45 2qbaW1 ASP 55 HA -0.33 0.14 0.59 -0.75 4.63 4.28 2qbaW1 ASP 55 HB2 -0.08 0.00 0.14 -0.04 2.71 2.73 2qbaW1 ASP 55 HB3 -0.09 0.01 0.06 -0.04 2.70 2.63 2qbaW1 HIS 56 H -0.44 0.55 -0.44 -0.55 8.41 7.54 2qbaW1 HIS 56 HA -0.09 0.15 0.14 -0.75 4.63 4.08 2qbaW1 HIS 56 HB2 -0.06 -0.22 0.02 -0.04 3.26 2.96 2qbaW1 HIS 56 HB3 -0.10 0.19 0.12 -0.04 3.20 3.37 2qbaW1 HIS 56 HD2 -0.09 0.06 0.10 -0.04 6.97 7.00 2qbaW1 HIS 56 HE1 -0.04 -0.03 0.02 -0.04 7.75 7.66 2qbaW1 THR 57 H -0.00 0.07 -0.51 -0.55 8.28 7.29 2qbaW1 THR 57 HA 0.01 0.18 0.82 -0.75 4.39 4.65 2qbaW1 THR 57 HB 0.02 -0.16 0.01 -0.04 4.32 4.14 2qbaW1 THR 57 HG23 0.00 0.01 -0.18 -0.04 1.22 1.00 2qbaW1 LEU 58 H 0.01 0.34 0.08 -0.55 8.37 8.25 2qbaW1 LEU 58 HA 0.06 -0.03 0.40 -0.75 4.35 4.02 2qbaW1 LEU 58 HB2 -0.01 0.16 0.18 -0.04 1.64 1.93 2qbaW1 LEU 58 HB3 -0.00 -0.06 -0.02 -0.04 1.64 1.51 2qbaW1 LEU 58 HG 0.00 -0.07 -0.15 -0.04 1.64 1.38 2qbaW1 LEU 58 HD13 0.06 0.02 -0.24 -0.04 0.93 0.73 2qbaW1 LEU 58 HD23 0.01 0.00 -0.10 -0.04 0.89 0.76 2qbaW1 PHE 59 H 0.18 -0.08 0.57 -0.55 8.34 8.46 2qbaW1 PHE 59 HA -0.02 0.05 0.27 -0.75 4.62 4.17 2qbaW1 PHE 59 HB2 -0.02 -0.09 0.19 -0.04 3.15 3.19 2qbaW1 PHE 59 HB3 -0.00 -0.09 -0.27 -0.04 3.06 2.65 2qbaW1 PHE 59 HD2 -0.01 -0.19 -0.24 -0.04 7.28 6.81 2qbaW1 PHE 59 HE2 -0.00 -0.04 -0.13 -0.04 7.38 7.17 2qbaW1 PHE 59 HZ -0.00 0.01 -0.08 -0.04 7.32 7.21 2qbaW1 ALA 60 H 0.25 -0.15 -0.18 -0.55 8.40 7.78 2qbaW1 ALA 60 HA 0.02 -0.19 0.29 -0.75 4.34 3.71 2qbaW1 ALA 60 HB3 -0.17 0.09 0.04 -0.04 1.41 1.32 2qbaW1 LYS 61 H 0.16 -0.06 0.08 -0.55 8.42 8.05 2qbaW1 LYS 61 HA 0.42 0.14 0.44 -0.75 4.32 4.56 2qbaW1 LYS 61 HB2 0.15 0.46 0.26 -0.04 1.87 2.70 2qbaW1 LYS 61 HB3 0.12 -0.48 0.29 -0.04 1.79 1.68 2qbaW1 LYS 61 HG2 0.11 0.02 0.09 -0.04 1.46 1.63 2qbaW1 LYS 61 HG3 0.27 0.03 0.06 -0.04 1.46 1.78 2qbaW1 LYS 61 HD2 0.46 -0.10 -0.10 -0.04 1.69 1.90 2qbaW1 LYS 61 HD3 0.18 0.05 0.04 -0.04 1.68 1.91 2qbaW1 LYS 61 HE2 -0.16 0.05 -0.00 -0.04 2.99 2.84 2qbaW1 LYS 61 HE3 -0.19 -0.15 0.02 -0.04 2.99 2.63 2qbaW1 ALA 62 H 0.09 0.01 0.10 -0.55 8.40 8.05 2qbaW1 ALA 62 HA 0.04 -0.07 0.35 -0.75 4.34 3.91 2qbaW1 ALA 62 HB3 0.04 -0.01 0.09 -0.04 1.41 1.48 2qbaW1 ASP 63 H 0.01 -0.08 0.10 -0.55 8.40 7.88 2qbaW1 ASP 63 HA -0.00 0.34 0.22 -0.75 4.63 4.43 2qbaW1 ASP 63 HB2 0.01 -0.11 0.07 -0.04 2.71 2.64 2qbaW1 ASP 63 HB3 0.01 0.11 0.16 -0.04 2.70 2.94 2qbaW1 GLY 64 H 0.01 0.51 0.27 -0.55 8.43 8.67 2qbaW1 GLY 64 HA2 0.01 -0.16 0.37 -0.51 4.01 3.72 2qbaW1 GLY 64 HA3 0.01 0.35 0.59 -0.51 4.01 4.45 2qbaW1 LYS 65 H 0.02 0.51 -0.04 -0.55 8.42 8.36 2qbaW1 LYS 65 HA 0.05 0.10 0.88 -0.75 4.32 4.60 2qbaW1 LYS 65 HB2 0.02 -0.06 -0.09 -0.04 1.87 1.70 2qbaW1 LYS 65 HB3 0.04 -0.00 0.05 -0.04 1.79 1.84 2qbaW1 LYS 65 HG2 0.02 0.11 -0.06 -0.04 1.46 1.49 2qbaW1 LYS 65 HG3 0.02 -0.05 -0.64 -0.04 1.46 0.76 2qbaW1 LYS 65 HD2 0.01 -0.08 -0.20 -0.04 1.69 1.38 2qbaW1 LYS 65 HD3 0.01 0.01 -0.31 -0.04 1.68 1.35 2qbaW1 LYS 65 HE2 0.01 -0.00 -0.08 -0.04 2.99 2.88 2qbaW1 LYS 65 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 2qbaW1 VAL 66 H 0.08 0.02 0.11 -0.55 8.24 7.90 2qbaW1 VAL 66 HA -0.06 0.04 0.36 -0.75 4.13 3.72 2qbaW1 VAL 66 HB 0.09 0.03 -0.71 -0.04 2.12 1.49 2qbaW1 VAL 66 HG13 -0.34 -0.01 -0.01 -0.04 0.97 0.56 2qbaW1 VAL 66 HG23 0.06 -0.00 0.01 -0.04 0.95 0.97 2qbaW1 LYS 67 H -0.13 0.09 0.32 -0.55 8.42 8.15 2qbaW1 LYS 67 HA 0.07 0.21 1.11 -0.75 4.32 4.96 2qbaW1 LYS 67 HB2 0.02 -0.05 -0.08 -0.04 1.87 1.72 2qbaW1 LYS 67 HB3 0.01 -0.17 0.17 -0.04 1.79 1.75 2qbaW1 LYS 67 HG2 0.04 -0.08 -0.14 -0.04 1.46 1.24 2qbaW1 LYS 67 HG3 0.08 0.14 -0.46 -0.04 1.46 1.18 2qbaW1 LYS 67 HD2 0.06 0.05 0.08 -0.04 1.69 1.84 2qbaW1 LYS 67 HD3 0.03 -0.06 -0.02 -0.04 1.68 1.59 2qbaW1 LYS 67 HE2 0.03 -0.05 -0.04 -0.04 2.99 2.88 2qbaW1 LYS 67 HE3 0.05 0.07 -0.05 -0.04 2.99 3.02 2qbaW1 PHE 68 H -0.09 -0.16 0.26 -0.55 8.34 7.79 2qbaW1 PHE 68 HA 0.07 0.03 0.48 -0.75 4.62 4.45 2qbaW1 PHE 68 HB2 0.05 0.28 0.12 -0.04 3.15 3.56 2qbaW1 PHE 68 HB3 0.05 0.08 0.18 -0.04 3.06 3.34 2qbaW1 PHE 68 HD2 0.06 0.07 -0.03 -0.04 7.28 7.33 2qbaW1 PHE 68 HE2 0.04 -0.10 0.06 -0.04 7.38 7.34 2qbaW1 PHE 68 HZ 0.01 0.02 0.03 -0.04 7.32 7.34 2qbaW1 GLU 69 H 0.20 0.68 0.28 -0.55 8.60 9.22 2qbaW1 GLU 69 HA 0.11 0.17 0.93 -0.75 4.29 4.74 2qbaW1 GLU 69 HB2 0.12 0.20 0.19 -0.04 2.09 2.56 2qbaW1 GLU 69 HB3 0.05 -0.19 0.23 -0.04 1.99 2.03 2qbaW1 GLU 69 HG2 0.07 0.04 -0.26 -0.04 2.34 2.14 2qbaW1 GLU 69 HG3 0.09 -0.09 -0.15 -0.04 2.34 2.14 2qbaW1 VAL 70 H 0.07 -0.39 0.31 -0.55 8.24 7.68 2qbaW1 VAL 70 HA 0.16 0.36 0.52 -0.75 4.13 4.41 2qbaW1 VAL 70 HB 0.08 0.14 -0.09 -0.04 2.12 2.21 2qbaW1 VAL 70 HG13 0.03 -0.06 -0.18 -0.04 0.97 0.72 2qbaW1 VAL 70 HG23 0.06 -0.03 -0.03 -0.04 0.95 0.91 2qbaW1 LYS 71 H -0.01 -0.30 0.22 -0.55 8.42 7.78 2qbaW1 LYS 71 HA -0.05 -0.05 0.36 -0.75 4.32 3.83 2qbaW1 LYS 71 HB2 -0.16 -0.05 0.11 -0.04 1.87 1.73 2qbaW1 LYS 71 HB3 -0.18 0.01 0.01 -0.04 1.79 1.59 2qbaW1 LYS 71 HG2 -0.07 -0.01 0.05 -0.04 1.46 1.38 2qbaW1 LYS 71 HG3 -0.06 0.01 0.08 -0.04 1.46 1.45 2qbaW1 LYS 71 HD2 -0.01 -0.02 0.11 -0.04 1.69 1.72 2qbaW1 LYS 71 HD3 -0.02 -0.04 0.10 -0.04 1.68 1.68 2qbaW1 LYS 71 HE2 0.00 0.02 0.02 -0.04 2.99 2.99 2qbaW1 LYS 71 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94 2qbaW1 GLY 72 H -0.10 -0.08 0.11 -0.55 8.43 7.81 2qbaW1 GLY 72 HA2 -0.13 -0.10 0.41 -0.51 4.01 3.68 2qbaW1 GLY 72 HA3 -0.21 0.20 0.75 -0.51 4.01 4.24 2qbaW1 PRO 73 HA -0.00 -0.03 0.37 -0.51 4.44 4.27 2qbaW1 PRO 73 HB2 -0.01 0.05 -0.02 -0.04 2.28 2.25 2qbaW1 PRO 73 HB3 -0.01 -0.03 0.12 -0.04 2.02 2.07 2qbaW1 PRO 73 HG2 -0.03 0.04 0.07 -0.04 2.03 2.07 2qbaW1 PRO 73 HG3 -0.02 0.02 0.10 -0.04 2.03 2.08 2qbaW1 PRO 73 HD2 -0.06 0.13 0.15 -0.04 3.68 3.87 2qbaW1 PRO 73 HD3 -0.06 0.04 0.21 -0.04 3.65 3.80 2qbaW1 LYS 74 H 0.01 0.06 0.14 -0.55 8.42 8.08 2qbaW1 LYS 74 HA 0.03 -0.04 0.33 -0.75 4.32 3.89 2qbaW1 LYS 74 HB2 0.03 0.03 -0.45 -0.04 1.87 1.44 2qbaW1 LYS 74 HB3 0.05 0.00 0.21 -0.04 1.79 2.02 2qbaW1 LYS 74 HG2 0.02 -0.04 0.03 -0.04 1.46 1.43 2qbaW1 LYS 74 HG3 0.03 -0.00 -0.01 -0.04 1.46 1.43 2qbaW1 LYS 74 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 2qbaW1 LYS 74 HD3 0.04 0.01 0.07 -0.04 1.68 1.75 2qbaW1 LYS 74 HE2 0.03 0.01 0.05 -0.04 2.99 3.04 2qbaW1 LYS 74 HE3 0.02 -0.01 0.03 -0.04 2.99 2.99 2qbaW1 ASN 75 H 0.04 -0.05 -0.25 -0.55 8.53 7.72 2qbaW1 ASN 75 HA 0.06 0.02 0.30 -0.75 4.76 4.38 2qbaW1 ASN 75 HB2 0.05 -0.10 -0.08 -0.04 2.88 2.70 2qbaW1 ASN 75 HB3 0.07 0.06 0.03 -0.04 2.79 2.90 2qbaW1 ASN 75 HD21 0.06 0.01 -0.03 -0.04 7.03 7.02 2qbaW1 ASN 75 HD22 0.05 -0.05 0.00 -0.04 7.74 7.70 2qbaW1 ARG 76 H 0.11 0.01 0.29 -0.55 8.46 8.31 2qbaW1 ARG 76 HA 0.21 -0.13 0.47 -0.75 4.34 4.13 2qbaW1 ARG 76 HB2 0.36 0.46 0.05 -0.04 1.90 2.72 2qbaW1 ARG 76 HB3 0.10 -0.20 -0.00 -0.04 1.80 1.66 2qbaW1 ARG 76 HG2 0.10 0.25 -0.40 -0.04 1.67 1.58 2qbaW1 ARG 76 HG3 -0.06 -0.11 -0.11 -0.04 1.67 1.36 2qbaW1 ARG 76 HD2 0.37 -0.11 0.13 -0.04 3.22 3.56 2qbaW1 ARG 76 HD3 0.16 0.13 0.13 -0.04 3.22 3.59 2qbaW1 LYS 77 H 0.14 0.24 0.12 -0.55 8.42 8.37 2qbaW1 LYS 77 HA 0.16 0.10 0.32 -0.75 4.32 4.15 2qbaW1 LYS 77 HB2 0.09 0.15 -0.00 -0.04 1.87 2.07 2qbaW1 LYS 77 HB3 0.14 -0.27 -0.00 -0.04 1.79 1.62 2qbaW1 LYS 77 HG2 0.10 0.15 0.14 -0.04 1.46 1.81 2qbaW1 LYS 77 HG3 0.18 -0.02 0.00 -0.04 1.46 1.58 2qbaW1 LYS 77 HD2 0.05 -0.05 0.05 -0.04 1.69 1.70 2qbaW1 LYS 77 HD3 0.09 0.04 0.05 -0.04 1.68 1.82 2qbaW1 LYS 77 HE2 0.04 0.04 0.12 -0.04 2.99 3.15 2qbaW1 LYS 77 HE3 0.04 -0.06 0.04 -0.04 2.99 2.97 2qbaW1 PHE 78 H 0.10 -0.47 -0.05 -0.55 8.34 7.36 2qbaW1 PHE 78 HA 0.18 0.17 0.41 -0.75 4.62 4.62 2qbaW1 PHE 78 HB2 0.06 0.41 -0.40 -0.04 3.15 3.18 2qbaW1 PHE 78 HB3 0.04 -0.17 -0.10 -0.04 3.06 2.80 2qbaW1 PHE 78 HD2 -0.01 0.25 -0.29 -0.04 7.28 7.20 2qbaW1 PHE 78 HE2 -0.31 0.07 -0.07 -0.04 7.38 7.03 2qbaW1 PHE 78 HZ -0.56 -0.06 -0.05 -0.04 7.32 6.60 2qbaW1 ILE 79 H 0.17 0.90 0.25 -0.55 8.25 9.01 2qbaW1 ILE 79 HA 0.03 -0.01 1.01 -0.75 4.18 4.45 2qbaW1 ILE 79 HB -0.02 0.04 -0.06 -0.04 1.89 1.81 2qbaW1 ILE 79 HG12 -0.05 0.04 -0.12 -0.04 1.49 1.32 2qbaW1 ILE 79 HG13 0.09 -0.10 -0.34 -0.04 1.21 0.81 2qbaW1 ILE 79 HG23 -0.36 -0.02 -0.03 -0.04 0.93 0.49 2qbaW1 ILE 79 HD13 -0.05 0.02 -0.11 -0.04 0.88 0.70 2qbaW1 SER 80 H -0.05 0.03 0.28 -0.55 8.46 8.17 2qbaW1 SER 80 HA 0.03 0.43 0.61 -0.75 4.49 4.81 2qbaW1 SER 80 HB2 0.03 -0.13 -0.04 -0.04 3.95 3.76 2qbaW1 SER 80 HB3 0.06 0.09 -0.74 -0.04 3.93 3.30 2qbaW1 ILE 81 H 0.02 -0.01 0.13 -0.55 8.25 7.84 2qbaW1 ILE 81 HA -0.01 0.40 1.02 -0.75 4.18 4.84 2qbaW1 ILE 81 HB -0.00 0.10 -0.24 -0.04 1.89 1.71 2qbaW1 ILE 81 HG12 0.01 -0.34 0.00 -0.04 1.49 1.13 2qbaW1 ILE 81 HG13 0.02 0.06 0.05 -0.04 1.21 1.30 2qbaW1 ILE 81 HG23 -0.04 -0.04 -0.40 -0.04 0.93 0.41 2qbaW1 ILE 81 HD13 -0.01 0.04 -0.37 -0.04 0.88 0.49 2qbaW1 GLU 82 H 0.01 0.27 0.07 -0.55 8.60 8.41 2qbaW1 GLU 82 HA 0.01 0.06 0.53 -0.75 4.29 4.14 2qbaW1 GLU 82 HB2 0.01 -0.03 0.23 -0.04 2.09 2.26 2qbaW1 GLU 82 HB3 0.01 -0.04 0.09 -0.04 1.99 2.01 2qbaW1 GLU 82 HG2 0.02 0.04 -0.05 -0.04 2.34 2.31 2qbaW1 GLU 82 HG3 0.01 0.14 -0.04 -0.04 2.34 2.41 2qbaW1 ALA 83 H 0.01 0.22 0.21 -0.55 8.40 8.29 2qbaW1 ALA 83 HA 0.01 0.11 0.77 -0.75 4.34 4.48 2qbaW1 ALA 83 HB3 0.01 0.04 -0.01 -0.04 1.41 1.40 2qbaW1 GLU 84 H 0.01 0.14 0.01 -0.55 8.60 8.21 2qbaW1 GLU 84 HA 0.01 0.24 0.68 -0.75 4.29 4.46 2qbaW1 GLU 84 HB2 0.00 0.03 0.04 -0.04 2.09 2.13 2qbaW1 GLU 84 HB3 0.01 0.03 -0.06 -0.04 1.99 1.93 2qbaW1 GLU 84 HG2 0.01 -0.00 0.05 -0.04 2.34 2.35 2qbaW1 GLU 84 HG3 0.00 0.03 0.00 -0.04 2.34 2.34