============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 22 0.900 -97.270 19.681 44.060 -99.200 -91.000 PHE 24 1.000 -97.988 24.317 48.356 -99.200 -91.000 TRP 32 1.040 -97.417 29.121 52.321 -99.200 -91.000 TRP6 32 1.020 -99.566 29.951 51.725 -99.200 -91.000 PHE 35 1.000 -107.445 22.784 49.633 -99.200 -91.000 HIS 47 0.900 -111.604 21.444 34.907 -99.200 -91.000 PHE 55 1.000 -111.534 27.074 47.811 -99.200 -91.000 TYR 60 0.840 -107.468 28.017 50.477 -99.200 -91.000 TYR 69 0.840 -95.620 24.023 29.010 -99.200 -91.000 TRP 70 1.040 -91.321 28.059 29.879 -99.200 -91.000 TRP6 70 1.020 -92.468 28.159 27.804 -99.200 -91.000 PHE 78 1.000 -86.701 36.174 35.709 -99.200 -91.000 HIS 79 0.900 -90.829 34.135 35.850 -99.200 -91.000 HIS 81 0.900 -91.896 28.491 42.811 -99.200 -91.000 PHE 86 1.000 -106.799 32.200 45.614 -99.200 -91.000 TYR 96 0.840 -112.547 32.262 45.006 -99.200 -91.000 TYR 105 0.840 -85.579 35.225 29.886 -99.200 -91.000 TYR 107 0.840 -95.435 34.550 36.496 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qabB1 CYS 10 HA 0.04 -0.02 0.15 -0.75 4.58 3.99 1qabB1 CYS 10 HB2 0.04 -0.03 0.06 -0.04 2.97 2.99 1qabB1 CYS 10 HB3 0.03 0.00 -0.04 -0.04 2.97 2.92 1qabB1 PRO 11 HA 0.01 0.15 0.63 -0.51 4.44 4.73 1qabB1 PRO 11 HB2 -0.25 0.03 -0.23 -0.04 2.28 1.79 1qabB1 PRO 11 HB3 -0.04 0.00 -0.16 -0.04 2.02 1.78 1qabB1 PRO 11 HG2 -0.11 -0.04 0.06 -0.04 2.03 1.90 1qabB1 PRO 11 HG3 -0.04 0.15 0.15 -0.04 2.03 2.24 1qabB1 PRO 11 HD2 -0.03 0.06 0.11 -0.04 3.68 3.78 1qabB1 PRO 11 HD3 0.01 0.12 0.21 -0.04 3.65 3.94 1qabB1 LEU 12 H -0.12 0.11 -0.09 -0.55 8.37 7.72 1qabB1 LEU 12 HA -0.03 0.33 0.54 -0.75 4.35 4.43 1qabB1 LEU 12 HB2 -0.47 0.13 -0.19 -0.04 1.64 1.07 1qabB1 LEU 12 HB3 -0.30 -0.08 -0.02 -0.04 1.64 1.20 1qabB1 LEU 12 HG -0.10 -0.07 -0.16 -0.04 1.64 1.27 1qabB1 LEU 12 HD13 -0.00 0.02 -0.28 -0.04 0.93 0.63 1qabB1 LEU 12 HD23 -0.08 0.01 -0.15 -0.04 0.89 0.62 1qabB1 MET 13 H -0.06 0.38 0.11 -0.55 8.47 8.34 1qabB1 MET 13 HA -0.25 0.42 1.02 -0.75 4.52 4.95 1qabB1 MET 13 HB2 -0.11 0.02 0.07 -0.04 2.15 2.09 1qabB1 MET 13 HB3 -0.14 -0.07 0.15 -0.04 2.03 1.94 1qabB1 MET 13 HG2 -1.08 0.16 -0.20 -0.04 2.63 1.47 1qabB1 MET 13 HG3 -0.96 -0.05 -0.08 -0.04 2.56 1.42 1qabB1 MET 13 HE3 0.02 -0.01 -0.06 -0.04 2.10 2.01 1qabB1 VAL 14 H -0.16 0.37 0.29 -0.55 8.24 8.19 1qabB1 VAL 14 HA -0.08 0.27 0.64 -0.75 4.13 4.19 1qabB1 VAL 14 HB -0.10 -0.04 0.09 -0.04 2.12 2.02 1qabB1 VAL 14 HG13 -0.07 0.01 -0.16 -0.04 0.97 0.71 1qabB1 VAL 14 HG23 -0.06 0.01 -0.07 -0.04 0.95 0.79 1qabB1 LYS 15 H -0.07 0.56 0.34 -0.55 8.42 8.70 1qabB1 LYS 15 HA -0.06 0.19 0.87 -0.75 4.32 4.56 1qabB1 LYS 15 HB2 -0.06 -0.02 -0.09 -0.04 1.87 1.67 1qabB1 LYS 15 HB3 -0.05 -0.05 -0.06 -0.04 1.79 1.58 1qabB1 LYS 15 HG2 -0.02 -0.09 -0.24 -0.04 1.46 1.07 1qabB1 LYS 15 HG3 -0.02 0.24 -0.05 -0.04 1.46 1.59 1qabB1 LYS 15 HD2 0.00 -0.06 -0.13 -0.04 1.69 1.46 1qabB1 LYS 15 HD3 -0.01 -0.06 -0.12 -0.04 1.68 1.46 1qabB1 LYS 15 HE2 0.01 -0.06 -0.08 -0.04 2.99 2.81 1qabB1 LYS 15 HE3 -0.00 0.15 -0.06 -0.04 2.99 3.04 1qabB1 VAL 16 H -0.06 0.67 0.35 -0.55 8.24 8.65 1qabB1 VAL 16 HA -0.07 0.13 1.04 -0.75 4.13 4.47 1qabB1 VAL 16 HB -0.14 -0.05 0.09 -0.04 2.12 1.98 1qabB1 VAL 16 HG13 -0.24 -0.05 0.03 -0.04 0.97 0.68 1qabB1 VAL 16 HG23 -0.11 0.02 -0.09 -0.04 0.95 0.72 1qabB1 LEU 17 H -0.09 0.17 0.21 -0.55 8.37 8.11 1qabB1 LEU 17 HA -0.02 0.15 0.83 -0.75 4.35 4.55 1qabB1 LEU 17 HB2 0.01 0.00 0.18 -0.04 1.64 1.80 1qabB1 LEU 17 HB3 0.02 0.03 -0.00 -0.04 1.64 1.65 1qabB1 LEU 17 HG -0.01 -0.02 -0.51 -0.04 1.64 1.06 1qabB1 LEU 17 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.78 1qabB1 LEU 17 HD23 0.00 0.07 0.19 -0.04 0.89 1.11 1qabB1 ASP 18 H 0.02 0.54 0.11 -0.55 8.40 8.52 1qabB1 ASP 18 HA 0.05 0.18 0.82 -0.75 4.63 4.92 1qabB1 ASP 18 HB2 0.12 0.07 -0.03 -0.04 2.71 2.82 1qabB1 ASP 18 HB3 0.10 0.06 -0.16 -0.04 2.70 2.66 1qabB1 ALA 19 H 0.22 0.70 0.29 -0.55 8.40 9.07 1qabB1 ALA 19 HA 0.10 0.15 0.57 -0.75 4.34 4.40 1qabB1 ALA 19 HB3 0.13 0.00 -0.09 -0.04 1.41 1.42 1qabB1 VAL 20 H 0.35 0.11 0.07 -0.55 8.24 8.21 1qabB1 VAL 20 HA 0.10 0.14 0.55 -0.75 4.13 4.16 1qabB1 VAL 20 HB 0.37 -0.07 0.13 -0.04 2.12 2.52 1qabB1 VAL 20 HG13 0.09 0.03 -0.14 -0.04 0.97 0.91 1qabB1 VAL 20 HG23 -0.01 -0.01 0.10 -0.04 0.95 1.00 1qabB1 ARG 21 H 0.23 -0.05 -0.17 -0.55 8.46 7.91 1qabB1 ARG 21 HA 0.09 0.18 0.49 -0.75 4.34 4.35 1qabB1 ARG 21 HB2 0.11 -0.02 -0.14 -0.04 1.90 1.81 1qabB1 ARG 21 HB3 0.09 0.06 0.03 -0.04 1.80 1.94 1qabB1 ARG 21 HG2 0.25 -0.08 -0.03 -0.04 1.67 1.76 1qabB1 ARG 21 HG3 0.24 -0.09 -0.02 -0.04 1.67 1.76 1qabB1 ARG 21 HD2 0.09 0.05 -0.03 -0.04 3.22 3.29 1qabB1 ARG 21 HD3 0.16 0.01 -0.04 -0.04 3.22 3.31 1qabB1 GLY 22 H 0.11 0.01 -0.55 -0.55 8.43 7.45 1qabB1 GLY 22 HA2 0.06 0.04 0.37 -0.51 4.01 3.97 1qabB1 GLY 22 HA3 0.05 -0.00 0.32 -0.51 4.01 3.87 1qabB1 SER 23 H 0.07 0.12 -0.02 -0.55 8.46 8.08 1qabB1 SER 23 HA 0.04 0.15 0.63 -0.75 4.49 4.56 1qabB1 SER 23 HB2 0.05 0.09 0.12 -0.04 3.95 4.17 1qabB1 SER 23 HB3 0.04 0.06 0.03 -0.04 3.93 4.03 1qabB1 PRO 24 HA 0.00 0.14 0.83 -0.51 4.44 4.90 1qabB1 PRO 24 HB2 0.01 -0.12 -0.73 -0.04 2.28 1.40 1qabB1 PRO 24 HB3 0.01 0.21 0.05 -0.04 2.02 2.25 1qabB1 PRO 24 HG2 0.03 0.08 0.03 -0.04 2.03 2.13 1qabB1 PRO 24 HG3 0.02 0.05 0.10 -0.04 2.03 2.15 1qabB1 PRO 24 HD2 0.04 0.07 0.21 -0.04 3.68 3.95 1qabB1 PRO 24 HD3 0.03 0.14 0.22 -0.04 3.65 4.00 1qabB1 ALA 25 H -0.06 0.16 -0.19 -0.55 8.40 7.76 1qabB1 ALA 25 HA 0.17 0.09 0.34 -0.75 4.34 4.20 1qabB1 ALA 25 HB3 -0.47 -0.02 0.01 -0.04 1.41 0.89 1qabB1 ILE 26 H 0.13 0.38 0.27 -0.55 8.25 8.47 1qabB1 ILE 26 HA 0.03 0.15 0.37 -0.75 4.18 3.98 1qabB1 ILE 26 HB 0.03 -0.04 0.06 -0.04 1.89 1.90 1qabB1 ILE 26 HG12 0.02 -0.06 -0.03 -0.04 1.49 1.39 1qabB1 ILE 26 HG13 0.04 0.29 0.08 -0.04 1.21 1.58 1qabB1 ILE 26 HG23 0.01 0.06 -0.12 -0.04 0.93 0.85 1qabB1 ILE 26 HD13 0.01 -0.02 0.08 -0.04 0.88 0.92 1qabB1 ASN 27 H 0.02 0.87 0.31 -0.55 8.53 9.18 1qabB1 ASN 27 HA 0.01 0.02 0.30 -0.75 4.76 4.34 1qabB1 ASN 27 HB2 0.02 0.18 -0.36 -0.04 2.88 2.68 1qabB1 ASN 27 HB3 0.01 -0.06 0.19 -0.04 2.79 2.90 1qabB1 ASN 27 HD21 -0.00 -0.03 -0.03 -0.04 7.03 6.93 1qabB1 ASN 27 HD22 0.00 -0.02 -0.00 -0.04 7.74 7.68 1qabB1 VAL 28 H -0.00 0.17 -0.16 -0.55 8.24 7.70 1qabB1 VAL 28 HA 0.01 0.09 0.68 -0.75 4.13 4.16 1qabB1 VAL 28 HB -0.09 -0.08 0.05 -0.04 2.12 1.96 1qabB1 VAL 28 HG13 -0.14 0.05 0.03 -0.04 0.97 0.86 1qabB1 VAL 28 HG23 -0.14 0.07 -0.16 -0.04 0.95 0.69 1qabB1 ALA 29 H 0.00 0.09 0.27 -0.55 8.40 8.23 1qabB1 ALA 29 HA -0.01 0.36 0.72 -0.75 4.34 4.65 1qabB1 ALA 29 HB3 0.06 -0.02 0.15 -0.04 1.41 1.55 1qabB1 VAL 30 H -0.08 0.35 0.23 -0.55 8.24 8.18 1qabB1 VAL 30 HA -0.00 0.26 0.87 -0.75 4.13 4.50 1qabB1 VAL 30 HB -0.08 -0.08 -0.05 -0.04 2.12 1.87 1qabB1 VAL 30 HG13 -0.06 0.00 -0.22 -0.04 0.97 0.66 1qabB1 VAL 30 HG23 -0.06 0.04 -0.47 -0.04 0.95 0.43 1qabB1 HIS 31 H 0.11 0.47 0.29 -0.55 8.41 8.73 1qabB1 HIS 31 HA -0.20 0.22 1.13 -0.75 4.63 5.03 1qabB1 HIS 31 HB2 0.01 -0.02 0.15 -0.04 3.26 3.37 1qabB1 HIS 31 HB3 -0.48 0.02 -0.02 -0.04 3.20 2.68 1qabB1 HIS 31 HD2 -0.10 0.02 -0.01 -0.04 6.97 6.83 1qabB1 HIS 31 HE1 -0.02 0.01 -0.04 -0.04 7.75 7.66 1qabB1 VAL 32 H -0.29 0.78 0.48 -0.55 8.24 8.66 1qabB1 VAL 32 HA -0.11 0.21 1.18 -0.75 4.13 4.65 1qabB1 VAL 32 HB 0.08 -0.04 0.04 -0.04 2.12 2.17 1qabB1 VAL 32 HG13 -0.03 0.01 -0.01 -0.04 0.97 0.89 1qabB1 VAL 32 HG23 -0.06 0.02 -0.19 -0.04 0.95 0.68 1qabB1 PHE 33 H 0.18 0.75 0.39 -0.55 8.34 9.10 1qabB1 PHE 33 HA 0.26 0.21 0.85 -0.75 4.62 5.20 1qabB1 PHE 33 HB2 -0.05 -0.04 -0.06 -0.04 3.15 2.96 1qabB1 PHE 33 HB3 0.36 -0.09 -0.17 -0.04 3.06 3.12 1qabB1 PHE 33 HD2 -0.07 0.06 -0.25 -0.04 7.28 6.98 1qabB1 PHE 33 HE2 -0.07 0.05 -0.14 -0.04 7.38 7.18 1qabB1 PHE 33 HZ -0.12 -0.01 -0.12 -0.04 7.32 7.03 1qabB1 ARG 34 H 0.41 0.47 0.15 -0.55 8.46 8.95 1qabB1 ARG 34 HA 0.03 0.21 1.09 -0.75 4.34 4.93 1qabB1 ARG 34 HB2 -0.36 0.00 -0.04 -0.04 1.90 1.46 1qabB1 ARG 34 HB3 0.18 0.03 0.13 -0.04 1.80 2.09 1qabB1 ARG 34 HG2 -0.23 0.13 -0.42 -0.04 1.67 1.11 1qabB1 ARG 34 HG3 -0.83 -0.03 -0.09 -0.04 1.67 0.69 1qabB1 ARG 34 HD2 0.13 -0.00 0.02 -0.04 3.22 3.33 1qabB1 ARG 34 HD3 -0.02 -0.05 -0.01 -0.04 3.22 3.09 1qabB1 LYS 35 H -0.26 0.41 0.20 -0.55 8.42 8.22 1qabB1 LYS 35 HA -0.74 0.03 0.27 -0.75 4.32 3.13 1qabB1 LYS 35 HB2 -1.09 -0.03 0.07 -0.04 1.87 0.78 1qabB1 LYS 35 HB3 -0.44 -0.09 0.14 -0.04 1.79 1.37 1qabB1 LYS 35 HG2 -0.35 0.01 -0.16 -0.04 1.46 0.92 1qabB1 LYS 35 HG3 -0.54 0.02 -0.09 -0.04 1.46 0.80 1qabB1 LYS 35 HD2 -0.37 -0.04 -0.05 -0.04 1.69 1.18 1qabB1 LYS 35 HD3 -0.40 0.01 -0.06 -0.04 1.68 1.19 1qabB1 LYS 35 HE2 -1.47 0.00 -0.26 -0.04 2.99 1.22 1qabB1 LYS 35 HE3 -1.57 -0.02 -0.10 -0.04 2.99 1.26 1qabB1 ALA 36 H -0.26 0.82 0.39 -0.55 8.40 8.80 1qabB1 ALA 36 HA -0.10 0.20 0.79 -0.75 4.34 4.47 1qabB1 ALA 36 HB3 -0.06 -0.03 0.10 -0.04 1.41 1.38 1qabB1 ALA 37 H -0.07 0.18 0.18 -0.55 8.40 8.14 1qabB1 ALA 37 HA -0.09 0.10 0.40 -0.75 4.34 3.99 1qabB1 ALA 37 HB3 -0.05 -0.00 0.11 -0.04 1.41 1.43 1qabB1 ASP 38 H -0.07 0.05 -0.18 -0.55 8.40 7.65 1qabB1 ASP 38 HA -0.07 0.11 0.38 -0.75 4.63 4.30 1qabB1 ASP 38 HB2 -0.05 0.05 0.10 -0.04 2.71 2.77 1qabB1 ASP 38 HB3 -0.05 -0.01 0.07 -0.04 2.70 2.68 1qabB1 ASP 39 H -0.16 0.56 -0.62 -0.55 8.40 7.64 1qabB1 ASP 39 HA -0.26 0.07 0.25 -0.75 4.63 3.93 1qabB1 ASP 39 HB2 -0.13 -0.00 -0.05 -0.04 2.71 2.49 1qabB1 ASP 39 HB3 -0.11 0.20 0.27 -0.04 2.70 3.01 1qabB1 THR 40 H -0.21 0.06 -0.12 -0.55 8.28 7.47 1qabB1 THR 40 HA -0.24 0.27 1.01 -0.75 4.39 4.68 1qabB1 THR 40 HB -0.07 -0.09 -0.10 -0.04 4.32 4.02 1qabB1 THR 40 HG23 0.03 -0.05 -0.17 -0.04 1.22 1.00 1qabB1 TRP 41 H 0.07 0.18 0.10 -0.55 7.97 7.77 1qabB1 TRP 41 HA 0.02 0.10 0.53 -0.75 4.62 4.52 1qabB1 TRP 41 HB2 -0.16 0.01 0.03 -0.04 3.23 3.08 1qabB1 TRP 41 HB3 -0.02 -0.01 -0.12 -0.04 3.23 3.04 1qabB1 TRP 41 HD1 -0.13 0.02 -0.03 -0.04 7.22 7.03 1qabB1 TRP 41 HE1 -0.07 0.03 -0.09 -0.04 10.20 10.02 1qabB1 TRP 41 HE3 0.09 -0.08 -0.44 -0.04 7.59 7.11 1qabB1 TRP 41 HZ2 -0.04 0.01 -0.14 -0.04 7.44 7.23 1qabB1 TRP 41 HZ3 -0.09 0.19 0.03 -0.04 7.13 7.21 1qabB1 TRP 41 HH2 -0.07 -0.00 -0.38 -0.04 7.19 6.69 1qabB1 GLU 42 H 0.37 0.26 0.05 -0.55 8.60 8.73 1qabB1 GLU 42 HA 0.23 0.17 0.77 -0.75 4.29 4.70 1qabB1 GLU 42 HB2 0.11 0.05 0.08 -0.04 2.09 2.29 1qabB1 GLU 42 HB3 0.10 -0.04 -0.12 -0.04 1.99 1.89 1qabB1 GLU 42 HG2 0.11 0.12 0.13 -0.04 2.34 2.65 1qabB1 GLU 42 HG3 0.14 0.10 0.06 -0.04 2.34 2.59 1qabB1 PRO 43 HA -0.07 0.03 0.48 -0.51 4.44 4.37 1qabB1 PRO 43 HB2 0.05 0.04 0.03 -0.04 2.28 2.36 1qabB1 PRO 43 HB3 0.02 0.01 0.05 -0.04 2.02 2.06 1qabB1 PRO 43 HG2 0.12 0.04 0.06 -0.04 2.03 2.21 1qabB1 PRO 43 HG3 0.20 0.02 0.05 -0.04 2.03 2.26 1qabB1 PRO 43 HD2 0.18 0.12 0.22 -0.04 3.68 4.15 1qabB1 PRO 43 HD3 0.35 0.14 0.02 -0.04 3.65 4.12 1qabB1 PHE 44 H -0.03 0.56 0.53 -0.55 8.34 8.85 1qabB1 PHE 44 HA 0.04 0.21 1.10 -0.75 4.62 5.22 1qabB1 PHE 44 HB2 0.16 -0.06 -0.08 -0.04 3.15 3.13 1qabB1 PHE 44 HB3 0.02 0.01 -0.18 -0.04 3.06 2.87 1qabB1 PHE 44 HD2 0.09 0.00 -0.13 -0.04 7.28 7.20 1qabB1 PHE 44 HE2 0.06 0.10 -0.01 -0.04 7.38 7.49 1qabB1 PHE 44 HZ 0.14 -0.12 -0.14 -0.04 7.32 7.17 1qabB1 ALA 45 H -0.04 0.27 0.43 -0.55 8.40 8.51 1qabB1 ALA 45 HA -0.15 0.04 0.38 -0.75 4.34 3.86 1qabB1 ALA 45 HB3 -0.08 0.05 0.18 -0.04 1.41 1.53 1qabB1 SER 46 H -0.15 0.34 0.29 -0.55 8.46 8.40 1qabB1 SER 46 HA -0.23 0.34 0.74 -0.75 4.49 4.58 1qabB1 SER 46 HB2 -0.86 -0.05 0.14 -0.04 3.95 3.14 1qabB1 SER 46 HB3 -0.59 -0.03 0.14 -0.04 3.93 3.42 1qabB1 GLY 47 H -0.23 0.30 0.30 -0.55 8.43 8.26 1qabB1 GLY 47 HA2 -0.11 0.05 0.39 -0.51 4.01 3.83 1qabB1 GLY 47 HA3 -0.09 0.09 0.50 -0.51 4.01 4.00 1qabB1 LYS 48 H -0.05 0.28 0.17 -0.55 8.42 8.27 1qabB1 LYS 48 HA -0.03 0.44 0.74 -0.75 4.32 4.71 1qabB1 LYS 48 HB2 -0.02 -0.05 -0.06 -0.04 1.87 1.71 1qabB1 LYS 48 HB3 -0.01 0.01 -0.17 -0.04 1.79 1.58 1qabB1 LYS 48 HG2 -0.01 0.05 -0.22 -0.04 1.46 1.24 1qabB1 LYS 48 HG3 -0.03 -0.09 -0.47 -0.04 1.46 0.84 1qabB1 LYS 48 HD2 -0.01 -0.03 -0.09 -0.04 1.69 1.52 1qabB1 LYS 48 HD3 -0.01 -0.00 -0.09 -0.04 1.68 1.54 1qabB1 LYS 48 HE2 0.01 -0.05 -0.05 -0.04 2.99 2.85 1qabB1 LYS 48 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.92 1qabB1 THR 49 H -0.03 0.41 0.14 -0.55 8.28 8.26 1qabB1 THR 49 HA -0.02 0.14 0.34 -0.75 4.39 4.09 1qabB1 THR 49 HB -0.02 -0.11 -0.09 -0.04 4.32 4.05 1qabB1 THR 49 HG23 -0.06 0.05 -0.14 -0.04 1.22 1.03 1qabB1 SER 50 H 0.02 0.40 0.32 -0.55 8.46 8.65 1qabB1 SER 50 HA 0.01 0.16 0.43 -0.75 4.49 4.33 1qabB1 SER 50 HB2 0.01 -0.01 0.28 -0.04 3.95 4.19 1qabB1 SER 50 HB3 0.03 0.19 0.28 -0.04 3.93 4.39 1qabB1 GLU 51 H 0.01 0.18 0.20 -0.55 8.60 8.43 1qabB1 GLU 51 HA 0.01 0.17 0.50 -0.75 4.29 4.21 1qabB1 GLU 51 HB2 0.00 -0.03 0.16 -0.04 2.09 2.19 1qabB1 GLU 51 HB3 0.00 0.04 -0.02 -0.04 1.99 1.97 1qabB1 GLU 51 HG2 0.00 0.02 0.05 -0.04 2.34 2.37 1qabB1 GLU 51 HG3 0.01 0.05 0.13 -0.04 2.34 2.49 1qabB1 SER 52 H 0.02 -0.08 -0.20 -0.55 8.46 7.66 1qabB1 SER 52 HA 0.01 0.23 0.64 -0.75 4.49 4.62 1qabB1 SER 52 HB2 0.03 0.08 0.00 -0.04 3.95 4.02 1qabB1 SER 52 HB3 0.01 0.03 0.03 -0.04 3.93 3.96 1qabB1 GLY 53 H 0.02 0.01 -0.43 -0.55 8.43 7.48 1qabB1 GLY 53 HA2 -0.01 0.14 -0.05 -0.51 4.01 3.58 1qabB1 GLY 53 HA3 -0.01 0.18 0.60 -0.51 4.01 4.28 1qabB1 GLU 54 H 0.04 -0.10 0.03 -0.55 8.60 8.03 1qabB1 GLU 54 HA -0.05 0.34 1.16 -0.75 4.29 4.98 1qabB1 GLU 54 HB2 0.19 -0.14 -0.03 -0.04 2.09 2.06 1qabB1 GLU 54 HB3 0.30 0.04 -0.12 -0.04 1.99 2.17 1qabB1 GLU 54 HG2 -0.03 0.13 -0.07 -0.04 2.34 2.33 1qabB1 GLU 54 HG3 0.03 0.04 -0.36 -0.04 2.34 2.01 1qabB1 LEU 55 H -0.22 1.08 0.24 -0.55 8.37 8.93 1qabB1 LEU 55 HA -0.00 0.14 1.07 -0.75 4.35 4.81 1qabB1 LEU 55 HB2 -0.08 -0.05 -0.21 -0.04 1.64 1.26 1qabB1 LEU 55 HB3 -0.11 -0.06 0.11 -0.04 1.64 1.53 1qabB1 LEU 55 HG -0.05 0.01 -0.31 -0.04 1.64 1.25 1qabB1 LEU 55 HD13 -0.08 -0.02 -0.21 -0.04 0.93 0.58 1qabB1 LEU 55 HD23 -0.03 -0.03 -0.09 -0.04 0.89 0.69 1qabB1 HIS 56 H 0.17 0.20 0.15 -0.55 8.41 8.39 1qabB1 HIS 56 HA -0.04 0.20 0.90 -0.75 4.63 4.94 1qabB1 HIS 56 HB2 -0.03 0.00 -0.01 -0.04 3.26 3.19 1qabB1 HIS 56 HB3 -0.03 0.05 0.12 -0.04 3.20 3.30 1qabB1 HIS 56 HD2 -0.02 0.10 -0.03 -0.04 6.97 6.98 1qabB1 HIS 56 HE1 -0.02 -0.07 -0.15 -0.04 7.75 7.47 1qabB1 GLY 57 H 0.05 0.19 0.19 -0.55 8.43 8.31 1qabB1 GLY 57 HA2 0.00 0.04 0.37 -0.51 4.01 3.91 1qabB1 GLY 57 HA3 0.00 0.13 0.61 -0.51 4.01 4.24 1qabB1 LEU 58 H -0.04 0.03 -0.02 -0.55 8.37 7.80 1qabB1 LEU 58 HA -0.05 0.20 0.57 -0.75 4.35 4.32 1qabB1 LEU 58 HB2 -0.09 0.02 0.02 -0.04 1.64 1.55 1qabB1 LEU 58 HB3 -0.04 0.01 -0.02 -0.04 1.64 1.54 1qabB1 LEU 58 HG -0.07 -0.04 -0.36 -0.04 1.64 1.13 1qabB1 LEU 58 HD13 -0.09 0.07 -0.06 -0.04 0.93 0.82 1qabB1 LEU 58 HD23 -0.06 0.00 -0.19 -0.04 0.89 0.60 1qabB1 THR 59 H -0.04 0.15 -0.07 -0.55 8.28 7.77 1qabB1 THR 59 HA -0.05 0.09 0.25 -0.75 4.39 3.93 1qabB1 THR 59 HB 0.25 0.48 0.14 -0.04 4.32 5.15 1qabB1 THR 59 HG23 -0.28 -0.04 -0.39 -0.04 1.22 0.47 1qabB1 THR 60 H 0.09 0.24 0.09 -0.55 8.28 8.15 1qabB1 THR 60 HA 0.04 0.22 0.92 -0.75 4.39 4.81 1qabB1 THR 60 HB 0.04 -0.02 0.05 -0.04 4.32 4.36 1qabB1 THR 60 HG23 0.01 0.03 -0.29 -0.04 1.22 0.92 1qabB1 GLU 61 H 0.08 0.18 0.12 -0.55 8.60 8.43 1qabB1 GLU 61 HA 0.18 0.15 0.39 -0.75 4.29 4.26 1qabB1 GLU 61 HB2 0.07 -0.05 0.09 -0.04 2.09 2.16 1qabB1 GLU 61 HB3 0.09 0.07 0.05 -0.04 1.99 2.15 1qabB1 GLU 61 HG2 0.09 0.08 0.09 -0.04 2.34 2.57 1qabB1 GLU 61 HG3 0.06 -0.06 0.12 -0.04 2.34 2.42 1qabB1 GLU 62 H 0.08 0.04 -0.31 -0.55 8.60 7.86 1qabB1 GLU 62 HA 0.09 0.31 0.97 -0.75 4.29 4.91 1qabB1 GLU 62 HB2 0.05 -0.04 0.10 -0.04 2.09 2.16 1qabB1 GLU 62 HB3 0.05 0.03 0.22 -0.04 1.99 2.25 1qabB1 GLU 62 HG2 0.04 0.02 0.01 -0.04 2.34 2.37 1qabB1 GLU 62 HG3 0.06 0.03 -0.15 -0.04 2.34 2.23 1qabB1 GLN 63 H 0.20 -0.25 -0.12 -0.55 8.47 7.75 1qabB1 GLN 63 HA 0.14 0.12 0.63 -0.75 4.36 4.50 1qabB1 GLN 63 HB2 0.11 -0.12 -0.11 -0.04 2.15 1.99 1qabB1 GLN 63 HB3 0.18 0.01 -0.06 -0.04 2.02 2.11 1qabB1 GLN 63 HG2 0.02 -0.05 -0.01 -0.04 2.40 2.32 1qabB1 GLN 63 HG3 0.00 0.03 0.07 -0.04 2.39 2.45 1qabB1 GLN 63 HE21 0.04 -0.03 0.13 -0.04 6.97 7.07 1qabB1 GLN 63 HE22 0.03 -0.10 0.02 -0.04 7.69 7.61 1qabB1 PHE 64 H 0.31 -0.05 0.03 -0.55 8.34 8.08 1qabB1 PHE 64 HA 0.18 0.13 0.64 -0.75 4.62 4.82 1qabB1 PHE 64 HB2 0.11 -0.09 -0.05 -0.04 3.15 3.08 1qabB1 PHE 64 HB3 0.06 0.07 0.13 -0.04 3.06 3.28 1qabB1 PHE 64 HD2 -0.23 0.02 -0.03 -0.04 7.28 7.00 1qabB1 PHE 64 HE2 -0.89 0.03 -0.09 -0.04 7.38 6.39 1qabB1 PHE 64 HZ -0.51 -0.05 -0.13 -0.04 7.32 6.59 1qabB1 VAL 65 H 0.22 0.31 -0.08 -0.55 8.24 8.14 1qabB1 VAL 65 HA -0.02 0.18 0.83 -0.75 4.13 4.36 1qabB1 VAL 65 HB 0.02 -0.06 0.06 -0.04 2.12 2.10 1qabB1 VAL 65 HG13 0.08 -0.02 -0.24 -0.04 0.97 0.75 1qabB1 VAL 65 HG23 0.07 0.06 -0.05 -0.04 0.95 0.99 1qabB1 GLU 66 H -0.03 0.01 0.14 -0.55 8.60 8.18 1qabB1 GLU 66 HA -0.06 0.47 0.47 -0.75 4.29 4.41 1qabB1 GLU 66 HB2 -0.02 -0.05 0.15 -0.04 2.09 2.12 1qabB1 GLU 66 HB3 -0.03 -0.02 0.05 -0.04 1.99 1.94 1qabB1 GLU 66 HG2 -0.01 0.17 0.23 -0.04 2.34 2.69 1qabB1 GLU 66 HG3 -0.01 0.03 0.14 -0.04 2.34 2.46 1qabB1 GLY 67 H -0.05 0.28 0.27 -0.55 8.43 8.39 1qabB1 GLY 67 HA2 -0.12 -0.02 0.30 -0.51 4.01 3.65 1qabB1 GLY 67 HA3 -0.24 0.22 0.69 -0.51 4.01 4.17 1qabB1 ILE 68 H -0.29 0.24 0.15 -0.55 8.25 7.80 1qabB1 ILE 68 HA -0.09 0.21 0.97 -0.75 4.18 4.51 1qabB1 ILE 68 HB -0.20 -0.03 0.11 -0.04 1.89 1.73 1qabB1 ILE 68 HG12 -0.07 0.02 -0.33 -0.04 1.49 1.06 1qabB1 ILE 68 HG13 -0.15 0.01 -0.03 -0.04 1.21 1.00 1qabB1 ILE 68 HG23 0.09 -0.00 -0.17 -0.04 0.93 0.80 1qabB1 ILE 68 HD13 -0.08 0.01 -0.06 -0.04 0.88 0.71 1qabB1 TYR 69 H -0.18 0.65 0.32 -0.55 8.29 8.53 1qabB1 TYR 69 HA 0.18 0.26 1.35 -0.75 4.56 5.59 1qabB1 TYR 69 HB2 -1.01 0.01 0.06 -0.04 3.06 2.08 1qabB1 TYR 69 HB3 -0.36 0.05 0.01 -0.04 2.98 2.64 1qabB1 TYR 69 HD2 -0.36 0.03 -0.16 -0.04 7.15 6.62 1qabB1 TYR 69 HE2 -0.67 0.10 -0.13 -0.04 6.85 6.10 1qabB1 LYS 70 H 0.07 0.68 0.40 -0.55 8.42 9.01 1qabB1 LYS 70 HA -0.18 0.34 0.97 -0.75 4.32 4.70 1qabB1 LYS 70 HB2 -2.04 -0.03 -0.09 -0.04 1.87 -0.34 1qabB1 LYS 70 HB3 -1.12 -0.08 0.04 -0.04 1.79 0.60 1qabB1 LYS 70 HG2 -0.52 0.01 -0.24 -0.04 1.46 0.67 1qabB1 LYS 70 HG3 -0.36 -0.03 -0.17 -0.04 1.46 0.86 1qabB1 LYS 70 HD2 -0.53 -0.01 -0.11 -0.04 1.69 0.99 1qabB1 LYS 70 HD3 -0.64 0.01 -0.12 -0.04 1.68 0.88 1qabB1 LYS 70 HE2 -3.27 0.01 -0.11 -0.04 2.99 -0.42 1qabB1 LYS 70 HE3 -2.97 -0.03 -0.12 -0.04 2.99 -0.17 1qabB1 VAL 71 H -0.01 0.51 0.36 -0.55 8.24 8.54 1qabB1 VAL 71 HA 0.03 0.16 0.97 -0.75 4.13 4.53 1qabB1 VAL 71 HB 0.10 -0.01 0.11 -0.04 2.12 2.29 1qabB1 VAL 71 HG13 0.00 -0.01 -0.25 -0.04 0.97 0.68 1qabB1 VAL 71 HG23 0.12 0.01 -0.18 -0.04 0.95 0.86 1qabB1 GLU 72 H 0.05 0.58 0.25 -0.55 8.60 8.93 1qabB1 GLU 72 HA -0.06 0.27 1.10 -0.75 4.29 4.84 1qabB1 GLU 72 HB2 -0.00 -0.03 -0.11 -0.04 2.09 1.90 1qabB1 GLU 72 HB3 0.18 0.02 0.19 -0.04 1.99 2.34 1qabB1 GLU 72 HG2 -0.20 -0.06 -0.31 -0.04 2.34 1.73 1qabB1 GLU 72 HG3 -0.52 0.02 -0.11 -0.04 2.34 1.69 1qabB1 ILE 73 H -0.05 0.74 0.30 -0.55 8.25 8.69 1qabB1 ILE 73 HA -0.03 0.30 1.14 -0.75 4.18 4.83 1qabB1 ILE 73 HB -0.10 -0.10 0.02 -0.04 1.89 1.67 1qabB1 ILE 73 HG12 -0.06 0.04 -0.20 -0.04 1.49 1.23 1qabB1 ILE 73 HG13 -0.04 -0.14 -0.57 -0.04 1.21 0.41 1qabB1 ILE 73 HG23 -0.10 0.04 -0.12 -0.04 0.93 0.70 1qabB1 ILE 73 HD13 -0.07 0.02 -0.20 -0.04 0.88 0.58 1qabB1 ASP 74 H -0.02 0.48 0.18 -0.55 8.40 8.49 1qabB1 ASP 74 HA 0.03 0.05 0.72 -0.75 4.63 4.68 1qabB1 ASP 74 HB2 0.02 0.08 0.17 -0.04 2.71 2.94 1qabB1 ASP 74 HB3 0.02 -0.05 0.15 -0.04 2.70 2.77 1qabB1 THR 75 H 0.03 0.11 0.17 -0.55 8.28 8.05 1qabB1 THR 75 HA -0.22 0.20 0.69 -0.75 4.39 4.31 1qabB1 THR 75 HB 0.09 0.05 -0.11 -0.04 4.32 4.31 1qabB1 THR 75 HG23 -0.10 0.03 -0.13 -0.04 1.22 0.98 1qabB1 LYS 76 H 0.12 0.06 -0.05 -0.55 8.42 8.00 1qabB1 LYS 76 HA 0.27 0.11 0.30 -0.75 4.32 4.25 1qabB1 LYS 76 HB2 0.10 -0.00 0.01 -0.04 1.87 1.93 1qabB1 LYS 76 HB3 0.09 -0.03 0.03 -0.04 1.79 1.83 1qabB1 LYS 76 HG2 0.09 0.00 -0.03 -0.04 1.46 1.48 1qabB1 LYS 76 HG3 0.10 0.10 -0.02 -0.04 1.46 1.59 1qabB1 LYS 76 HD2 0.03 0.03 0.12 -0.04 1.69 1.82 1qabB1 LYS 76 HD3 0.05 -0.05 0.03 -0.04 1.68 1.66 1qabB1 LYS 76 HE2 0.03 0.04 0.01 -0.04 2.99 3.02 1qabB1 LYS 76 HE3 -0.00 0.04 0.04 -0.04 2.99 3.02 1qabB1 SER 77 H 0.07 0.07 -0.20 -0.55 8.46 7.86 1qabB1 SER 77 HA 0.06 0.07 0.27 -0.75 4.49 4.15 1qabB1 SER 77 HB2 0.05 -0.10 -0.01 -0.04 3.95 3.85 1qabB1 SER 77 HB3 0.04 0.11 -0.04 -0.04 3.93 3.99 1qabB1 TYR 78 H 0.08 0.07 -0.34 -0.55 8.29 7.55 1qabB1 TYR 78 HA -0.11 0.06 0.27 -0.75 4.56 4.02 1qabB1 TYR 78 HB2 -0.25 0.03 0.11 -0.04 3.06 2.91 1qabB1 TYR 78 HB3 -0.55 0.17 0.13 -0.04 2.98 2.69 1qabB1 TYR 78 HD2 -0.93 0.05 -0.14 -0.04 7.15 6.09 1qabB1 TYR 78 HE2 -0.46 -0.03 -0.08 -0.04 6.85 6.24 1qabB1 TRP 79 H 0.10 0.57 -0.14 -0.55 7.97 7.96 1qabB1 TRP 79 HA 0.07 -0.06 0.41 -0.75 4.62 4.29 1qabB1 TRP 79 HB2 0.09 0.09 0.16 -0.04 3.23 3.52 1qabB1 TRP 79 HB3 0.08 0.18 -0.04 -0.04 3.23 3.40 1qabB1 TRP 79 HD1 0.07 -0.09 -0.26 -0.04 7.22 6.90 1qabB1 TRP 79 HE1 0.06 0.01 -0.25 -0.04 10.20 9.99 1qabB1 TRP 79 HE3 0.10 0.02 0.01 -0.04 7.59 7.68 1qabB1 TRP 79 HZ2 0.09 -0.06 -0.98 -0.04 7.44 6.45 1qabB1 TRP 79 HZ3 0.13 0.01 -0.02 -0.04 7.13 7.21 1qabB1 TRP 79 HH2 0.14 -0.16 0.08 -0.04 7.19 7.21 1qabB1 LYS 80 H 0.23 0.68 0.12 -0.55 8.42 8.89 1qabB1 LYS 80 HA 0.12 0.04 0.38 -0.75 4.32 4.11 1qabB1 LYS 80 HB2 0.09 0.07 0.07 -0.04 1.87 2.06 1qabB1 LYS 80 HB3 0.07 -0.03 -0.00 -0.04 1.79 1.78 1qabB1 LYS 80 HG2 0.09 0.02 -0.01 -0.04 1.46 1.51 1qabB1 LYS 80 HG3 0.12 -0.01 -0.02 -0.04 1.46 1.50 1qabB1 LYS 80 HD2 0.05 0.00 -0.03 -0.04 1.69 1.67 1qabB1 LYS 80 HD3 0.05 -0.01 -0.02 -0.04 1.68 1.66 1qabB1 LYS 80 HE2 0.06 -0.04 -0.08 -0.04 2.99 2.89 1qabB1 LYS 80 HE3 0.06 -0.01 -0.08 -0.04 2.99 2.91 1qabB1 ALA 81 H 0.06 0.57 -0.45 -0.55 8.40 8.02 1qabB1 ALA 81 HA 0.00 0.00 0.43 -0.75 4.34 4.02 1qabB1 ALA 81 HB3 -0.07 0.05 0.06 -0.04 1.41 1.41 1qabB1 LEU 82 H 0.09 0.46 -0.34 -0.55 8.37 8.03 1qabB1 LEU 82 HA 0.01 0.10 0.78 -0.75 4.35 4.48 1qabB1 LEU 82 HB2 0.30 0.10 0.24 -0.04 1.64 2.23 1qabB1 LEU 82 HB3 0.19 -0.10 0.02 -0.04 1.64 1.71 1qabB1 LEU 82 HG 0.05 -0.02 0.04 -0.04 1.64 1.67 1qabB1 LEU 82 HD13 -0.28 0.09 -0.17 -0.04 0.93 0.52 1qabB1 LEU 82 HD23 0.26 -0.04 -0.05 -0.04 0.89 1.02 1qabB1 GLY 83 H 0.11 0.28 0.04 -0.55 8.43 8.31 1qabB1 GLY 83 HA2 0.05 0.08 0.31 -0.51 4.01 3.95 1qabB1 GLY 83 HA3 0.04 0.14 0.82 -0.51 4.01 4.50 1qabB1 ILE 84 H 0.13 0.24 0.02 -0.55 8.25 8.09 1qabB1 ILE 84 HA 0.01 0.12 0.72 -0.75 4.18 4.28 1qabB1 ILE 84 HB -0.09 -0.07 -0.02 -0.04 1.89 1.67 1qabB1 ILE 84 HG12 -0.05 -0.00 -0.06 -0.04 1.49 1.34 1qabB1 ILE 84 HG13 0.04 0.01 -0.28 -0.04 1.21 0.93 1qabB1 ILE 84 HG23 -0.18 0.05 -0.05 -0.04 0.93 0.72 1qabB1 ILE 84 HD13 0.14 0.00 -0.02 -0.04 0.88 0.95 1qabB1 SER 85 H 0.02 0.11 0.14 -0.55 8.46 8.18 1qabB1 SER 85 HA 0.06 0.10 0.56 -0.75 4.49 4.46 1qabB1 SER 85 HB2 0.05 0.08 0.07 -0.04 3.95 4.11 1qabB1 SER 85 HB3 0.04 -0.01 0.08 -0.04 3.93 4.00 1qabB1 PRO 86 HA -0.13 0.18 0.73 -0.51 4.44 4.72 1qabB1 PRO 86 HB2 0.12 -0.11 0.02 -0.04 2.28 2.26 1qabB1 PRO 86 HB3 0.10 -0.01 0.01 -0.04 2.02 2.08 1qabB1 PRO 86 HG2 0.13 0.05 -0.03 -0.04 2.03 2.14 1qabB1 PRO 86 HG3 0.29 0.03 0.07 -0.04 2.03 2.38 1qabB1 PRO 86 HD2 0.05 0.13 0.17 -0.04 3.68 3.98 1qabB1 PRO 86 HD3 0.10 0.15 0.28 -0.04 3.65 4.13 1qabB1 PHE 87 H -0.18 0.31 0.32 -0.55 8.34 8.24 1qabB1 PHE 87 HA -0.48 0.18 0.77 -0.75 4.62 4.33 1qabB1 PHE 87 HB2 -1.21 0.02 0.15 -0.04 3.15 2.07 1qabB1 PHE 87 HB3 -0.54 -0.12 0.25 -0.04 3.06 2.62 1qabB1 PHE 87 HD2 0.13 -0.02 -0.00 -0.04 7.28 7.35 1qabB1 PHE 87 HE2 0.04 -0.01 -0.01 -0.04 7.38 7.35 1qabB1 PHE 87 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.27 1qabB1 HIS 88 H -0.12 -0.01 0.11 -0.55 8.41 7.84 1qabB1 HIS 88 HA -0.54 0.17 0.45 -0.75 4.63 3.96 1qabB1 HIS 88 HB2 0.08 -0.06 0.00 -0.04 3.26 3.25 1qabB1 HIS 88 HB3 -0.04 -0.13 0.19 -0.04 3.20 3.18 1qabB1 HIS 88 HD2 0.50 -0.03 -0.07 -0.04 6.97 7.32 1qabB1 HIS 88 HE1 0.39 0.08 -0.06 -0.04 7.75 8.11 1qabB1 GLU 89 H -0.14 0.08 0.26 -0.55 8.60 8.25 1qabB1 GLU 89 HA -0.04 0.22 0.89 -0.75 4.29 4.61 1qabB1 GLU 89 HB2 -0.32 0.00 0.09 -0.04 2.09 1.83 1qabB1 GLU 89 HB3 -0.13 -0.01 0.07 -0.04 1.99 1.88 1qabB1 GLU 89 HG2 -0.18 0.02 -0.10 -0.04 2.34 2.04 1qabB1 GLU 89 HG3 -0.11 -0.01 0.01 -0.04 2.34 2.19 1qabB1 HIS 90 H -0.08 -0.01 0.22 -0.55 8.41 8.00 1qabB1 HIS 90 HA -0.02 -0.15 0.46 -0.75 4.63 4.18 1qabB1 HIS 90 HB2 -0.05 0.09 0.06 -0.04 3.26 3.33 1qabB1 HIS 90 HB3 -0.03 0.34 0.47 -0.04 3.20 3.93 1qabB1 HIS 90 HD2 -0.09 -0.03 -0.70 -0.04 6.97 6.10 1qabB1 HIS 90 HE1 -0.09 0.02 -0.09 -0.04 7.75 7.55 1qabB1 ALA 91 H -0.02 0.57 0.32 -0.55 8.40 8.73 1qabB1 ALA 91 HA -0.25 0.15 0.99 -0.75 4.34 4.48 1qabB1 ALA 91 HB3 -0.65 0.01 0.04 -0.04 1.41 0.78 1qabB1 GLU 92 H -0.01 0.19 0.20 -0.55 8.60 8.44 1qabB1 GLU 92 HA -0.03 0.41 1.15 -0.75 4.29 5.06 1qabB1 GLU 92 HB2 0.03 -0.01 0.06 -0.04 2.09 2.13 1qabB1 GLU 92 HB3 -0.06 -0.01 -0.01 -0.04 1.99 1.87 1qabB1 GLU 92 HG2 -0.10 0.06 -0.12 -0.04 2.34 2.14 1qabB1 GLU 92 HG3 0.37 -0.05 -0.31 -0.04 2.34 2.30 1qabB1 VAL 93 H -0.02 0.52 0.29 -0.55 8.24 8.49 1qabB1 VAL 93 HA 0.10 0.14 0.81 -0.75 4.13 4.42 1qabB1 VAL 93 HB 0.12 -0.08 0.11 -0.04 2.12 2.23 1qabB1 VAL 93 HG13 0.20 0.02 -0.18 -0.04 0.97 0.96 1qabB1 VAL 93 HG23 0.04 0.01 -0.36 -0.04 0.95 0.60 1qabB1 VAL 94 H 0.12 0.19 0.14 -0.55 8.24 8.14 1qabB1 VAL 94 HA 0.04 0.39 1.08 -0.75 4.13 4.88 1qabB1 VAL 94 HB 0.13 -0.01 0.09 -0.04 2.12 2.28 1qabB1 VAL 94 HG13 0.27 -0.01 -0.17 -0.04 0.97 1.01 1qabB1 VAL 94 HG23 0.02 -0.02 -0.09 -0.04 0.95 0.82 1qabB1 PHE 95 H -0.14 0.73 0.37 -0.55 8.34 8.75 1qabB1 PHE 95 HA 0.09 0.04 0.60 -0.75 4.62 4.60 1qabB1 PHE 95 HB2 0.08 0.02 -0.02 -0.04 3.15 3.19 1qabB1 PHE 95 HB3 0.07 0.10 -0.33 -0.04 3.06 2.86 1qabB1 PHE 95 HD2 0.01 0.03 -0.53 -0.04 7.28 6.74 1qabB1 PHE 95 HE2 -0.27 0.01 -0.21 -0.04 7.38 6.87 1qabB1 PHE 95 HZ -0.16 0.00 -0.18 -0.04 7.32 6.94 1qabB1 THR 96 H 0.21 0.14 0.14 -0.55 8.28 8.22 1qabB1 THR 96 HA 0.04 0.18 0.62 -0.75 4.39 4.48 1qabB1 THR 96 HB 0.12 -0.01 0.17 -0.04 4.32 4.56 1qabB1 THR 96 HG23 0.04 -0.01 -0.16 -0.04 1.22 1.05 1qabB1 ALA 97 H 0.03 0.67 0.36 -0.55 8.40 8.91 1qabB1 ALA 97 HA 0.06 0.14 0.62 -0.75 4.34 4.41 1qabB1 ALA 97 HB3 -0.23 0.02 0.00 -0.04 1.41 1.16 1qabB1 ASN 98 H 0.17 0.32 0.07 -0.55 8.53 8.54 1qabB1 ASN 98 HA 0.03 0.09 0.83 -0.75 4.76 4.95 1qabB1 ASN 98 HB2 0.09 0.11 0.06 -0.04 2.88 3.10 1qabB1 ASN 98 HB3 0.06 -0.09 0.00 -0.04 2.79 2.73 1qabB1 ASN 98 HD21 0.02 0.01 0.00 -0.04 7.03 7.02 1qabB1 ASN 98 HD22 0.04 0.04 0.00 -0.04 7.74 7.79 1qabB1 ASP 99 H 0.02 0.13 0.17 -0.55 8.40 8.17 1qabB1 ASP 99 HA 0.04 0.17 0.39 -0.75 4.63 4.48 1qabB1 ASP 99 HB2 0.02 -0.04 0.09 -0.04 2.71 2.74 1qabB1 ASP 99 HB3 0.02 0.05 0.09 -0.04 2.70 2.82 1qabB1 SER 100 H 0.04 -0.14 -0.57 -0.55 8.46 7.24 1qabB1 SER 100 HA 0.02 -0.04 0.24 -0.75 4.49 3.96 1qabB1 SER 100 HB2 0.03 0.03 -0.15 -0.04 3.95 3.82 1qabB1 SER 100 HB3 0.04 -0.07 0.02 -0.04 3.93 3.87 1qabB1 GLY 101 H 0.03 0.26 -0.47 -0.55 8.43 7.70 1qabB1 GLY 101 HA2 0.01 0.02 0.40 -0.51 4.01 3.93 1qabB1 GLY 101 HA3 0.00 -0.02 0.45 -0.51 4.01 3.92 1qabB1 PRO 102 HA -0.03 -0.04 0.54 -0.51 4.44 4.39 1qabB1 PRO 102 HB2 -0.14 -0.23 -0.02 -0.04 2.28 1.85 1qabB1 PRO 102 HB3 -0.06 -0.14 0.37 -0.04 2.02 2.15 1qabB1 PRO 102 HG2 -0.10 -0.04 -0.14 -0.04 2.03 1.71 1qabB1 PRO 102 HG3 -0.06 -0.54 -1.82 -0.04 2.03 -0.43 1qabB1 PRO 102 HD2 -0.02 0.04 0.02 -0.04 3.68 3.68 1qabB1 PRO 102 HD3 -0.02 -0.04 0.15 -0.04 3.65 3.70 1qabB1 ARG 103 H -0.04 0.02 0.18 -0.55 8.46 8.07 1qabB1 ARG 103 HA -0.02 0.25 0.74 -0.75 4.34 4.56 1qabB1 ARG 103 HB2 0.09 -0.05 0.03 -0.04 1.90 1.93 1qabB1 ARG 103 HB3 0.22 -0.01 0.16 -0.04 1.80 2.13 1qabB1 ARG 103 HG2 0.06 0.13 -0.57 -0.04 1.67 1.25 1qabB1 ARG 103 HG3 0.09 -0.07 -0.07 -0.04 1.67 1.58 1qabB1 ARG 103 HD2 0.39 0.01 0.10 -0.04 3.22 3.67 1qabB1 ARG 103 HD3 0.15 0.31 -0.08 -0.04 3.22 3.56 1qabB1 ARG 104 H -0.13 0.03 0.06 -0.55 8.46 7.87 1qabB1 ARG 104 HA 0.06 0.25 0.68 -0.75 4.34 4.58 1qabB1 ARG 104 HB2 -0.06 -0.09 0.20 -0.04 1.90 1.90 1qabB1 ARG 104 HB3 -0.03 -0.01 -0.02 -0.04 1.80 1.70 1qabB1 ARG 104 HG2 0.00 -0.06 0.04 -0.04 1.67 1.60 1qabB1 ARG 104 HG3 -0.00 -0.03 0.03 -0.04 1.67 1.62 1qabB1 ARG 104 HD2 0.03 0.06 0.06 -0.04 3.22 3.33 1qabB1 ARG 104 HD3 0.06 0.11 0.02 -0.04 3.22 3.36 1qabB1 TYR 105 H 0.22 0.43 0.05 -0.55 8.29 8.43 1qabB1 TYR 105 HA -0.03 0.17 0.87 -0.75 4.56 4.81 1qabB1 TYR 105 HB2 0.05 0.09 0.07 -0.04 3.06 3.24 1qabB1 TYR 105 HB3 -0.08 -0.06 -0.16 -0.04 2.98 2.63 1qabB1 TYR 105 HD2 0.04 0.10 -0.17 -0.04 7.15 7.08 1qabB1 TYR 105 HE2 0.06 0.02 -0.07 -0.04 6.85 6.82 1qabB1 THR 106 H -0.01 0.12 0.04 -0.55 8.28 7.88 1qabB1 THR 106 HA -0.03 0.23 0.78 -0.75 4.39 4.61 1qabB1 THR 106 HB -0.03 -0.11 0.07 -0.04 4.32 4.21 1qabB1 THR 106 HG23 -0.04 0.05 -0.15 -0.04 1.22 1.04 1qabB1 ILE 107 H -0.06 0.29 -0.19 -0.55 8.25 7.74 1qabB1 ILE 107 HA -0.06 0.27 0.93 -0.75 4.18 4.57 1qabB1 ILE 107 HB -0.05 -0.05 -0.02 -0.04 1.89 1.73 1qabB1 ILE 107 HG12 -0.20 0.05 -0.15 -0.04 1.49 1.15 1qabB1 ILE 107 HG13 -0.14 -0.09 -0.45 -0.04 1.21 0.49 1qabB1 ILE 107 HG23 -0.02 -0.00 -0.21 -0.04 0.93 0.66 1qabB1 ILE 107 HD13 -0.03 0.00 -0.21 -0.04 0.88 0.61 1qabB1 ALA 108 H -0.03 0.48 0.26 -0.55 8.40 8.56 1qabB1 ALA 108 HA -0.03 0.34 1.18 -0.75 4.34 5.07 1qabB1 ALA 108 HB3 -0.01 -0.01 -0.03 -0.04 1.41 1.31 1qabB1 ALA 109 H -0.02 0.52 0.42 -0.55 8.40 8.77 1qabB1 ALA 109 HA 0.05 0.36 0.95 -0.75 4.34 4.95 1qabB1 ALA 109 HB3 -0.03 -0.02 -0.01 -0.04 1.41 1.30 1qabB1 LEU 110 H 0.11 0.39 0.23 -0.55 8.37 8.56 1qabB1 LEU 110 HA 0.04 0.26 0.95 -0.75 4.35 4.84 1qabB1 LEU 110 HB2 0.06 0.02 -0.11 -0.04 1.64 1.56 1qabB1 LEU 110 HB3 0.09 -0.13 0.18 -0.04 1.64 1.74 1qabB1 LEU 110 HG 0.08 -0.04 -0.12 -0.04 1.64 1.51 1qabB1 LEU 110 HD13 0.05 0.09 -0.09 -0.04 0.93 0.94 1qabB1 LEU 110 HD23 0.05 0.01 -0.08 -0.04 0.89 0.82 1qabB1 LEU 111 H 0.04 0.67 0.36 -0.55 8.37 8.90 1qabB1 LEU 111 HA 0.28 0.29 1.25 -0.75 4.35 5.41 1qabB1 LEU 111 HB2 -0.12 -0.04 0.06 -0.04 1.64 1.49 1qabB1 LEU 111 HB3 0.23 0.03 0.04 -0.04 1.64 1.89 1qabB1 LEU 111 HG -0.15 0.00 -0.03 -0.04 1.64 1.42 1qabB1 LEU 111 HD13 -0.40 -0.01 -0.08 -0.04 0.93 0.40 1qabB1 LEU 111 HD23 0.02 -0.01 -0.24 -0.04 0.89 0.62 1qabB1 SER 112 H 0.38 0.63 0.44 -0.55 8.46 9.37 1qabB1 SER 112 HA 0.35 0.05 0.77 -0.75 4.49 4.91 1qabB1 SER 112 HB2 0.06 -0.09 -0.02 -0.04 3.95 3.87 1qabB1 SER 112 HB3 0.09 0.03 0.04 -0.04 3.93 4.06 1qabB1 PRO 113 HA -0.94 0.04 0.40 -0.51 4.44 3.43 1qabB1 PRO 113 HB2 -0.15 0.04 0.05 -0.04 2.28 2.19 1qabB1 PRO 113 HB3 -0.45 0.17 0.04 -0.04 2.02 1.74 1qabB1 PRO 113 HG2 -0.39 0.09 0.07 -0.04 2.03 1.75 1qabB1 PRO 113 HG3 -1.16 0.05 0.05 -0.04 2.03 0.92 1qabB1 PRO 113 HD2 -0.23 0.13 0.18 -0.04 3.68 3.71 1qabB1 PRO 113 HD3 -0.54 0.06 0.23 -0.04 3.65 3.36 1qabB1 TYR 114 H 0.05 0.11 -0.23 -0.55 8.29 7.67 1qabB1 TYR 114 HA -0.09 0.14 1.10 -0.75 4.56 4.96 1qabB1 TYR 114 HB2 -0.13 -0.01 0.06 -0.04 3.06 2.94 1qabB1 TYR 114 HB3 -0.18 0.02 0.24 -0.04 2.98 3.02 1qabB1 TYR 114 HD2 -0.19 -0.12 -0.32 -0.04 7.15 6.49 1qabB1 TYR 114 HE2 -0.05 0.09 -0.08 -0.04 6.85 6.77 1qabB1 SER 115 H 0.04 0.40 -0.06 -0.55 8.46 8.28 1qabB1 SER 115 HA 0.06 0.04 0.41 -0.75 4.49 4.24 1qabB1 SER 115 HB2 0.01 0.37 0.03 -0.04 3.95 4.32 1qabB1 SER 115 HB3 0.04 -0.08 -0.15 -0.04 3.93 3.69 1qabB1 TYR 116 H -0.17 0.28 0.21 -0.55 8.29 8.07 1qabB1 TYR 116 HA 0.12 0.39 0.89 -0.75 4.56 5.20 1qabB1 TYR 116 HB2 0.12 0.03 0.04 -0.04 3.06 3.21 1qabB1 TYR 116 HB3 0.20 -0.06 -0.12 -0.04 2.98 2.97 1qabB1 TYR 116 HD2 0.38 0.03 -0.31 -0.04 7.15 7.22 1qabB1 TYR 116 HE2 -0.31 0.03 0.00 -0.04 6.85 6.53 1qabB1 SER 117 H 0.18 0.25 0.32 -0.55 8.46 8.65 1qabB1 SER 117 HA 0.08 0.25 1.03 -0.75 4.49 5.10 1qabB1 SER 117 HB2 0.05 0.01 0.14 -0.04 3.95 4.11 1qabB1 SER 117 HB3 0.03 0.02 0.02 -0.04 3.93 3.96 1qabB1 THR 118 H 0.08 0.27 0.20 -0.55 8.28 8.29 1qabB1 THR 118 HA 0.06 0.21 0.68 -0.75 4.39 4.59 1qabB1 THR 118 HB 0.11 0.02 0.01 -0.04 4.32 4.42 1qabB1 THR 118 HG23 0.13 -0.02 -0.04 -0.04 1.22 1.24 1qabB1 THR 119 H 0.02 0.33 0.25 -0.55 8.28 8.33 1qabB1 THR 119 HA 0.01 0.18 0.87 -0.75 4.39 4.69 1qabB1 THR 119 HB 0.01 -0.05 -0.06 -0.04 4.32 4.19 1qabB1 THR 119 HG23 -0.01 -0.00 -0.21 -0.04 1.22 0.96 1qabB1 ALA 120 H -0.02 0.30 0.27 -0.55 8.40 8.39 1qabB1 ALA 120 HA -0.06 0.41 0.85 -0.75 4.34 4.79 1qabB1 ALA 120 HB3 -0.08 0.01 0.00 -0.04 1.41 1.30 1qabB1 VAL 121 H -0.06 0.04 0.17 -0.55 8.24 7.85 1qabB1 VAL 121 HA -0.05 0.23 0.99 -0.75 4.13 4.55 1qabB1 VAL 121 HB -0.05 0.01 0.13 -0.04 2.12 2.17 1qabB1 VAL 121 HG13 -0.04 -0.35 0.14 -0.04 0.97 0.68 1qabB1 VAL 121 HG23 -0.03 0.03 -0.16 -0.04 0.95 0.75 1qabB1 VAL 122 H -0.07 0.01 0.10 -0.55 8.24 7.73 1qabB1 VAL 122 HA -0.08 -0.14 0.45 -0.75 4.13 3.61 1qabB1 VAL 122 HB -0.34 0.10 0.06 -0.04 2.12 1.91 1qabB1 VAL 122 HG13 -0.16 -0.17 0.03 -0.04 0.97 0.63 1qabB1 VAL 122 HG23 -0.11 -0.34 0.11 -0.04 0.95 0.57 1qabB1 THR 123 H -0.06 0.00 0.11 -0.55 8.28 7.78 1qabB1 THR 123 HA -0.05 0.26 0.74 -0.75 4.39 4.58 1qabB1 THR 123 HB -0.03 0.03 -0.01 -0.04 4.32 4.27 1qabB1 THR 123 HG23 -0.03 -0.00 -0.03 -0.04 1.22 1.12 1qabB1 ASN 124 H -0.02 0.10 0.06 -0.55 8.53 8.11 1qabB1 ASN 124 HA -0.03 0.28 0.95 -0.75 4.76 5.21 1qabB1 ASN 124 HB2 -0.01 -0.04 0.16 -0.04 2.88 2.94 1qabB1 ASN 124 HB3 -0.01 0.08 0.17 -0.04 2.79 3.00 1qabB1 ASN 124 HD21 -0.01 0.08 -0.11 -0.04 7.03 6.94 1qabB1 ASN 124 HD22 -0.02 -0.18 -0.09 -0.04 7.74 7.40 1qabB1 PRO 125 HA -0.01 0.00 0.38 -0.51 4.44 4.30 1qabB1 PRO 125 HB2 -0.01 0.05 0.20 -0.04 2.28 2.47 1qabB1 PRO 125 HB3 -0.01 0.01 0.10 -0.04 2.02 2.08 1qabB1 PRO 125 HG2 -0.02 0.04 0.04 -0.04 2.03 2.04 1qabB1 PRO 125 HG3 -0.02 -0.00 0.01 -0.04 2.03 1.98 1qabB1 PRO 125 HD2 -0.03 0.22 -0.08 -0.04 3.68 3.76 1qabB1 PRO 125 HD3 -0.03 -0.14 -0.64 -0.04 3.65 2.80 1qabB1 LYS 126 H -0.00 0.40 0.33 -0.55 8.42 8.59 1qabB1 LYS 126 HA -0.00 -0.04 0.47 -0.75 4.32 4.00 1qabB1 LYS 126 HB2 -0.00 0.16 -0.09 -0.04 1.87 1.90 1qabB1 LYS 126 HB3 -0.00 0.04 -0.07 -0.04 1.79 1.72 1qabB1 LYS 126 HG2 0.00 0.03 -0.01 -0.04 1.46 1.44 1qabB1 LYS 126 HG3 0.00 0.00 -0.03 -0.04 1.46 1.40 1qabB1 LYS 126 HD2 0.00 -0.11 -0.18 -0.04 1.69 1.36 1qabB1 LYS 126 HD3 0.00 0.04 0.04 -0.04 1.68 1.71 1qabB1 LYS 126 HE2 0.00 0.04 -0.02 -0.04 2.99 2.97 1qabB1 LYS 126 HE3 0.00 -0.02 -0.07 -0.04 2.99 2.87 1qabB1 GLU 127 H -0.00 0.11 0.02 -0.55 8.60 8.19 1qabB1 GLU 127 HA 0.00 0.10 0.23 -0.75 4.29 3.87 1qabB1 GLU 127 HB2 -0.00 -0.01 0.09 -0.04 2.09 2.13 1qabB1 GLU 127 HB3 0.00 0.01 0.09 -0.04 1.99 2.05 1qabB1 GLU 127 HG2 0.00 0.03 0.06 -0.04 2.34 2.39 1qabB1 GLU 127 HG3 0.00 0.01 0.05 -0.04 2.34 2.36