============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 6 0.840 20.161 40.723 48.165 -99.200 -91.000 TYR 15 0.840 19.934 29.566 45.073 -99.200 -91.000 PHE 18 1.000 25.225 29.602 56.902 -99.200 -91.000 TYR 22 0.840 26.421 28.105 48.362 -99.200 -91.000 TYR 36 0.840 28.716 40.759 48.797 -99.200 -91.000 TRP 39 1.040 27.633 36.682 56.518 -99.200 -91.000 TRP6 39 1.020 27.332 35.076 58.200 -99.200 -91.000 TYR 43 0.840 13.078 39.235 52.337 -99.200 -91.000 TRP 48 1.040 25.109 42.090 45.368 -99.200 -91.000 TRP6 48 1.020 23.037 43.215 45.276 -99.200 -91.000 TYR 50 0.840 29.133 42.894 43.142 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2atbB1 MET 1 HA -0.01 0.00 0.17 -0.75 4.52 3.93 2atbB1 MET 1 HB2 -0.01 0.00 -0.03 -0.04 2.15 2.06 2atbB1 MET 1 HB3 -0.01 0.05 0.10 -0.04 2.03 2.12 2atbB1 MET 1 HG2 -0.01 0.00 0.05 -0.04 2.63 2.64 2atbB1 MET 1 HG3 -0.01 0.00 0.04 -0.04 2.56 2.55 2atbB1 MET 1 HE3 -0.00 0.00 -0.01 -0.04 2.10 2.04 2atbB1 VAL 2 H -0.01 0.11 0.11 -0.55 8.24 7.90 2atbB1 VAL 2 HA -0.04 0.34 0.73 -0.75 4.13 4.41 2atbB1 VAL 2 HB -0.03 -0.09 -0.33 -0.04 2.12 1.64 2atbB1 VAL 2 HG13 -0.02 0.01 -0.19 -0.04 0.97 0.72 2atbB1 VAL 2 HG23 -0.01 -0.03 -0.08 -0.04 0.95 0.80 2atbB1 ARG 3 H -0.07 0.54 0.11 -0.55 8.46 8.48 2atbB1 ARG 3 HA -0.04 0.06 0.71 -0.75 4.34 4.33 2atbB1 ARG 3 HB2 -0.08 0.03 -0.04 -0.04 1.90 1.78 2atbB1 ARG 3 HB3 -0.04 0.07 -0.26 -0.04 1.80 1.52 2atbB1 ARG 3 HG2 -0.09 0.18 -0.16 -0.04 1.67 1.56 2atbB1 ARG 3 HG3 -0.16 -0.06 -0.35 -0.04 1.67 1.07 2atbB1 ARG 3 HD2 -0.07 -0.02 -0.16 -0.04 3.22 2.93 2atbB1 ARG 3 HD3 -0.05 -0.02 -0.19 -0.04 3.22 2.93 2atbB1 ASP 4 H -0.06 0.19 0.19 -0.55 8.40 8.17 2atbB1 ASP 4 HA -0.46 0.26 1.02 -0.75 4.63 4.69 2atbB1 ASP 4 HB2 0.16 0.01 0.20 -0.04 2.71 3.04 2atbB1 ASP 4 HB3 0.06 0.05 0.09 -0.04 2.70 2.86 2atbB1 ALA 5 H -1.35 0.54 0.37 -0.55 8.40 7.42 2atbB1 ALA 5 HA -1.04 0.07 0.63 -0.75 4.34 3.25 2atbB1 ALA 5 HB3 -0.29 0.06 -0.24 -0.04 1.41 0.91 2atbB1 TYR 6 H -0.08 0.19 0.16 -0.55 8.29 8.02 2atbB1 TYR 6 HA -0.12 0.22 1.00 -0.75 4.56 4.91 2atbB1 TYR 6 HB2 0.03 -0.07 0.17 -0.04 3.06 3.15 2atbB1 TYR 6 HB3 0.03 0.08 0.03 -0.04 2.98 3.09 2atbB1 TYR 6 HD2 0.18 0.10 -0.13 -0.04 7.15 7.25 2atbB1 TYR 6 HE2 0.18 0.01 -0.06 -0.04 6.85 6.93 2atbB1 ILE 7 H -0.09 0.15 0.19 -0.55 8.25 7.95 2atbB1 ILE 7 HA -0.05 0.28 0.57 -0.75 4.18 4.22 2atbB1 ILE 7 HB -0.15 -0.01 0.08 -0.04 1.89 1.76 2atbB1 ILE 7 HG12 -0.09 -0.03 -0.17 -0.04 1.49 1.15 2atbB1 ILE 7 HG13 -0.06 0.22 0.08 -0.04 1.21 1.40 2atbB1 ILE 7 HG23 -0.11 -0.03 -0.01 -0.04 0.93 0.74 2atbB1 ILE 7 HD13 -0.24 -0.02 -0.07 -0.04 0.88 0.51 2atbB1 ALA 8 H 0.05 0.72 0.10 -0.55 8.40 8.71 2atbB1 ALA 8 HA 0.10 0.19 0.78 -0.75 4.34 4.67 2atbB1 ALA 8 HB3 -0.01 -0.07 -0.41 -0.04 1.41 0.88 2atbB1 ASP 9 H -0.10 0.37 0.14 -0.55 8.40 8.26 2atbB1 ASP 9 HA 0.08 0.23 0.75 -0.75 4.63 4.94 2atbB1 ASP 9 HB2 -0.06 -0.07 0.20 -0.04 2.71 2.74 2atbB1 ASP 9 HB3 -0.22 0.09 0.09 -0.04 2.70 2.61 2atbB1 ASP 10 H -0.02 0.16 0.12 -0.55 8.40 8.11 2atbB1 ASP 10 HA -0.01 0.23 0.54 -0.75 4.63 4.63 2atbB1 ASP 10 HB2 -0.01 0.05 0.17 -0.04 2.71 2.88 2atbB1 ASP 10 HB3 -0.01 0.05 0.09 -0.04 2.70 2.79 2atbB1 VAL 11 H -0.05 -0.02 -0.38 -0.55 8.24 7.23 2atbB1 VAL 11 HA -0.04 0.31 0.83 -0.75 4.13 4.48 2atbB1 VAL 11 HB -0.05 -0.09 0.18 -0.04 2.12 2.12 2atbB1 VAL 11 HG13 -0.03 0.03 -0.16 -0.04 0.97 0.77 2atbB1 VAL 11 HG23 -0.06 -0.02 -0.06 -0.04 0.95 0.77 2atbB1 ASN 12 H -0.05 0.27 -0.23 -0.55 8.53 7.96 2atbB1 ASN 12 HA -0.07 0.10 0.21 -0.75 4.76 4.24 2atbB1 ASN 12 HB2 -0.06 -0.03 -0.20 -0.04 2.88 2.55 2atbB1 ASN 12 HB3 -0.09 0.24 0.17 -0.04 2.79 3.08 2atbB1 ASN 12 HD21 -0.08 0.36 -0.23 -0.04 7.03 7.03 2atbB1 ASN 12 HD22 -0.08 0.16 -0.22 -0.04 7.74 7.56 2atbB1 CYS 13 H -0.11 -0.03 -0.13 -0.55 8.50 7.69 2atbB1 CYS 13 HA -0.18 0.21 0.95 -0.75 4.58 4.80 2atbB1 CYS 13 HB2 -0.18 -0.10 0.02 -0.04 2.97 2.67 2atbB1 CYS 13 HB3 -0.16 0.11 0.05 -0.04 2.97 2.93 2atbB1 VAL 14 H -0.17 0.13 0.11 -0.55 8.24 7.76 2atbB1 VAL 14 HA -0.01 0.29 0.54 -0.75 4.13 4.20 2atbB1 VAL 14 HB -0.01 -0.03 0.08 -0.04 2.12 2.12 2atbB1 VAL 14 HG13 -0.17 0.01 -0.06 -0.04 0.97 0.70 2atbB1 VAL 14 HG23 -0.10 -0.00 -0.19 -0.04 0.95 0.61 2atbB1 TYR 15 H 0.23 0.28 0.17 -0.55 8.29 8.41 2atbB1 TYR 15 HA -0.02 0.11 0.82 -0.75 4.56 4.72 2atbB1 TYR 15 HB2 0.00 -0.05 0.17 -0.04 3.06 3.15 2atbB1 TYR 15 HB3 0.11 0.04 -0.01 -0.04 2.98 3.08 2atbB1 TYR 15 HD2 0.03 0.08 -0.16 -0.04 7.15 7.06 2atbB1 TYR 15 HE2 -0.01 0.07 -0.36 -0.04 6.85 6.50 2atbB1 GLU 16 H -0.08 0.17 0.05 -0.55 8.60 8.20 2atbB1 GLU 16 HA -0.22 0.23 0.41 -0.75 4.29 3.96 2atbB1 GLU 16 HB2 -0.11 -0.01 0.13 -0.04 2.09 2.05 2atbB1 GLU 16 HB3 -0.25 -0.04 -0.14 -0.04 1.99 1.52 2atbB1 GLU 16 HG2 -0.13 0.07 0.06 -0.04 2.34 2.30 2atbB1 GLU 16 HG3 -0.09 -0.01 0.02 -0.04 2.34 2.23 2atbB1 CYS 17 H -0.61 0.28 0.07 -0.55 8.50 7.70 2atbB1 CYS 17 HA -0.50 0.12 0.63 -0.75 4.58 4.07 2atbB1 CYS 17 HB2 -0.02 -0.13 -0.04 -0.04 2.97 2.74 2atbB1 CYS 17 HB3 0.06 0.18 -0.33 -0.04 2.97 2.84 2atbB1 PHE 18 H -0.17 0.03 0.16 -0.55 8.34 7.81 2atbB1 PHE 18 HA -0.21 0.19 0.56 -0.75 4.62 4.41 2atbB1 PHE 18 HB2 0.06 -0.00 0.02 -0.04 3.15 3.18 2atbB1 PHE 18 HB3 0.28 0.04 0.13 -0.04 3.06 3.46 2atbB1 PHE 18 HD2 -0.19 -0.01 -0.01 -0.04 7.28 7.03 2atbB1 PHE 18 HE2 -0.13 0.02 -0.06 -0.04 7.38 7.16 2atbB1 PHE 18 HZ -0.09 0.02 -0.06 -0.04 7.32 7.16 2atbB1 ARG 19 H 0.14 0.06 0.17 -0.55 8.46 8.28 2atbB1 ARG 19 HA 0.29 0.28 0.99 -0.75 4.34 5.15 2atbB1 ARG 19 HB2 0.20 -0.07 0.14 -0.04 1.90 2.12 2atbB1 ARG 19 HB3 0.18 -0.04 0.07 -0.04 1.80 1.97 2atbB1 ARG 19 HG2 0.19 0.14 -0.07 -0.04 1.67 1.89 2atbB1 ARG 19 HG3 0.23 -0.07 -0.25 -0.04 1.67 1.54 2atbB1 ARG 19 HD2 0.12 -0.01 0.00 -0.04 3.22 3.30 2atbB1 ARG 19 HD3 0.11 0.09 -0.02 -0.04 3.22 3.36 2atbB1 ASP 20 H 0.24 0.30 0.19 -0.55 8.40 8.58 2atbB1 ASP 20 HA 0.24 -0.09 0.53 -0.75 4.63 4.56 2atbB1 ASP 20 HB2 0.17 0.04 0.19 -0.04 2.71 3.06 2atbB1 ASP 20 HB3 0.20 0.14 0.14 -0.04 2.70 3.14 2atbB1 ALA 21 H 0.15 0.09 -0.16 -0.55 8.40 7.95 2atbB1 ALA 21 HA 0.10 0.14 0.34 -0.75 4.34 4.16 2atbB1 ALA 21 HB3 0.10 0.04 0.05 -0.04 1.41 1.56 2atbB1 TYR 22 H 0.24 0.08 -0.25 -0.55 8.29 7.81 2atbB1 TYR 22 HA 0.03 0.11 0.50 -0.75 4.56 4.46 2atbB1 TYR 22 HB2 0.06 -0.01 0.11 -0.04 3.06 3.18 2atbB1 TYR 22 HB3 0.05 0.08 0.17 -0.04 2.98 3.24 2atbB1 TYR 22 HD2 0.01 -0.03 -0.06 -0.04 7.15 7.03 2atbB1 TYR 22 HE2 0.03 0.08 -0.06 -0.04 6.85 6.85 2atbB1 CYS 23 H 0.18 0.26 -0.18 -0.55 8.50 8.21 2atbB1 CYS 23 HA -0.18 0.07 0.38 -0.75 4.58 4.10 2atbB1 CYS 23 HB2 0.11 0.02 -0.19 -0.04 2.97 2.87 2atbB1 CYS 23 HB3 0.00 0.03 -0.16 -0.04 2.97 2.80 2atbB1 ASN 24 H 0.06 0.57 -0.18 -0.55 8.53 8.43 2atbB1 ASN 24 HA 0.03 -0.08 0.40 -0.75 4.76 4.36 2atbB1 ASN 24 HB2 0.09 0.14 0.16 -0.04 2.88 3.23 2atbB1 ASN 24 HB3 0.05 0.03 0.12 -0.04 2.79 2.95 2atbB1 ASN 24 HD21 0.04 0.05 0.02 -0.04 7.03 7.09 2atbB1 ASN 24 HD22 0.04 -0.01 -0.04 -0.04 7.74 7.69 2atbB1 GLU 25 H -0.05 0.47 -0.23 -0.55 8.60 8.25 2atbB1 GLU 25 HA -0.05 0.06 0.45 -0.75 4.29 4.00 2atbB1 GLU 25 HB2 -0.11 0.08 0.18 -0.04 2.09 2.20 2atbB1 GLU 25 HB3 -0.07 -0.02 -0.00 -0.04 1.99 1.86 2atbB1 GLU 25 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.30 2atbB1 GLU 25 HG3 0.00 0.02 0.08 -0.04 2.34 2.40 2atbB1 LEU 26 H -0.30 0.56 -0.06 -0.55 8.37 8.03 2atbB1 LEU 26 HA -0.26 0.03 0.38 -0.75 4.35 3.75 2atbB1 LEU 26 HB2 -0.64 -0.01 0.08 -0.04 1.64 1.04 2atbB1 LEU 26 HB3 -0.40 -0.01 0.14 -0.04 1.64 1.33 2atbB1 LEU 26 HG -0.43 0.04 -0.26 -0.04 1.64 0.95 2atbB1 LEU 26 HD13 -0.51 -0.00 -0.02 -0.04 0.93 0.36 2atbB1 LEU 26 HD23 -0.71 -0.02 -0.06 -0.04 0.89 0.06 2atbB1 CYS 27 H -0.16 0.68 -0.21 -0.55 8.50 8.27 2atbB1 CYS 27 HA -0.16 0.04 0.26 -0.75 4.58 3.97 2atbB1 CYS 27 HB2 -0.07 0.02 -0.11 -0.04 2.97 2.78 2atbB1 CYS 27 HB3 -0.10 -0.01 -0.11 -0.04 2.97 2.71 2atbB1 THR 28 H -0.07 0.51 -0.21 -0.55 8.28 7.95 2atbB1 THR 28 HA -0.04 0.21 0.29 -0.75 4.39 4.10 2atbB1 THR 28 HB -0.02 -0.01 0.02 -0.04 4.32 4.26 2atbB1 THR 28 HG23 -0.00 0.03 -0.18 -0.04 1.22 1.03 2atbB1 LYS 29 H -0.09 0.58 -0.20 -0.55 8.42 8.16 2atbB1 LYS 29 HA -0.05 0.01 0.56 -0.75 4.32 4.09 2atbB1 LYS 29 HB2 -0.11 0.12 0.12 -0.04 1.87 1.97 2atbB1 LYS 29 HB3 -0.07 -0.07 0.03 -0.04 1.79 1.64 2atbB1 LYS 29 HG2 -0.04 -0.06 0.06 -0.04 1.46 1.37 2atbB1 LYS 29 HG3 -0.06 0.09 0.08 -0.04 1.46 1.53 2atbB1 LYS 29 HD2 -0.10 -0.01 -0.11 -0.04 1.69 1.43 2atbB1 LYS 29 HD3 -0.06 -0.03 -0.01 -0.04 1.68 1.54 2atbB1 LYS 29 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 2atbB1 LYS 29 HE3 -0.04 -0.02 -0.04 -0.04 2.99 2.84 2atbB1 ASN 30 H -0.10 0.35 -0.45 -0.55 8.53 7.78 2atbB1 ASN 30 HA -0.06 0.11 0.78 -0.75 4.76 4.83 2atbB1 ASN 30 HB2 -0.13 0.09 0.15 -0.04 2.88 2.95 2atbB1 ASN 30 HB3 -0.09 -0.05 0.20 -0.04 2.79 2.81 2atbB1 ASN 30 HD21 -0.17 -0.12 -0.04 -0.04 7.03 6.67 2atbB1 ASN 30 HD22 -0.19 0.48 0.05 -0.04 7.74 8.04 2atbB1 GLY 31 H -0.05 0.42 -0.41 -0.55 8.43 7.84 2atbB1 GLY 31 HA2 -0.03 0.01 0.32 -0.51 4.01 3.79 2atbB1 GLY 31 HA3 -0.04 0.03 0.52 -0.51 4.01 4.01 2atbB1 ALA 32 H -0.06 0.40 -0.10 -0.55 8.40 8.09 2atbB1 ALA 32 HA -0.04 0.36 0.42 -0.75 4.34 4.33 2atbB1 ALA 32 HB3 -0.07 -0.03 -0.14 -0.04 1.41 1.13 2atbB1 SER 33 H 0.02 0.41 0.23 -0.55 8.46 8.57 2atbB1 SER 33 HA 0.01 0.13 0.66 -0.75 4.49 4.54 2atbB1 SER 33 HB2 0.02 -0.05 0.06 -0.04 3.95 3.94 2atbB1 SER 33 HB3 0.02 0.03 0.09 -0.04 3.93 4.03 2atbB1 SER 34 H 0.08 0.33 0.11 -0.55 8.46 8.44 2atbB1 SER 34 HA 0.07 0.15 0.46 -0.75 4.49 4.41 2atbB1 SER 34 HB2 0.15 -0.05 0.15 -0.04 3.95 4.16 2atbB1 SER 34 HB3 0.08 0.19 -0.17 -0.04 3.93 3.99 2atbB1 GLY 35 H 0.16 0.32 0.25 -0.55 8.43 8.61 2atbB1 GLY 35 HA2 0.13 0.17 0.70 -0.51 4.01 4.50 2atbB1 GLY 35 HA3 0.02 0.08 0.26 -0.51 4.01 3.86 2atbB1 TYR 36 H 0.02 0.66 0.36 -0.55 8.29 8.79 2atbB1 TYR 36 HA 0.13 0.10 0.67 -0.75 4.56 4.71 2atbB1 TYR 36 HB2 0.16 -0.07 0.15 -0.04 3.06 3.26 2atbB1 TYR 36 HB3 0.19 0.08 -0.20 -0.04 2.98 3.01 2atbB1 TYR 36 HD2 0.26 0.06 -0.26 -0.04 7.15 7.17 2atbB1 TYR 36 HE2 0.01 0.01 -0.14 -0.04 6.85 6.69 2atbB1 CYS 37 H 0.37 0.09 0.09 -0.55 8.50 8.50 2atbB1 CYS 37 HA 0.02 0.18 0.68 -0.75 4.58 4.70 2atbB1 CYS 37 HB2 0.15 -0.02 -0.37 -0.04 2.97 2.68 2atbB1 CYS 37 HB3 0.34 -0.02 -0.19 -0.04 2.97 3.06 2atbB1 GLN 38 H -0.03 0.71 0.28 -0.55 8.47 8.89 2atbB1 GLN 38 HA 0.35 0.09 0.74 -0.75 4.36 4.79 2atbB1 GLN 38 HB2 -0.08 -0.02 0.06 -0.04 2.15 2.07 2atbB1 GLN 38 HB3 0.18 0.03 0.14 -0.04 2.02 2.33 2atbB1 GLN 38 HG2 0.17 0.10 -0.15 -0.04 2.40 2.48 2atbB1 GLN 38 HG3 0.15 -0.01 -0.01 -0.04 2.39 2.48 2atbB1 GLN 38 HE21 0.03 -0.01 -0.04 -0.04 6.97 6.91 2atbB1 GLN 38 HE22 -0.05 0.01 -0.04 -0.04 7.69 7.56 2atbB1 TRP 39 H 0.48 0.19 0.13 -0.55 7.97 8.22 2atbB1 TRP 39 HA 0.05 0.05 0.63 -0.75 4.62 4.60 2atbB1 TRP 39 HB2 0.07 0.02 0.10 -0.04 3.23 3.37 2atbB1 TRP 39 HB3 0.06 0.04 -0.06 -0.04 3.23 3.23 2atbB1 TRP 39 HD1 0.12 0.17 -0.09 -0.04 7.22 7.38 2atbB1 TRP 39 HE1 0.12 -0.04 -0.14 -0.04 10.20 10.10 2atbB1 TRP 39 HE3 0.09 -0.00 0.02 -0.04 7.59 7.65 2atbB1 TRP 39 HZ2 0.22 0.19 0.15 -0.04 7.44 7.96 2atbB1 TRP 39 HZ3 0.14 0.01 0.03 -0.04 7.13 7.27 2atbB1 TRP 39 HH2 0.24 -0.01 0.06 -0.04 7.19 7.44 2atbB1 ALA 40 H 0.09 0.08 -0.05 -0.55 8.40 7.97 2atbB1 ALA 40 HA 0.09 0.01 0.28 -0.75 4.34 3.96 2atbB1 ALA 40 HB3 0.17 0.04 -0.08 -0.04 1.41 1.49 2atbB1 GLY 41 H 0.03 0.19 -0.43 -0.55 8.43 7.68 2atbB1 GLY 41 HA2 0.02 0.16 0.62 -0.51 4.01 4.30 2atbB1 GLY 41 HA3 0.00 0.01 0.23 -0.51 4.01 3.75 2atbB1 LYS 42 H -0.08 0.15 0.09 -0.55 8.42 8.02 2atbB1 LYS 42 HA -0.17 0.09 0.32 -0.75 4.32 3.80 2atbB1 LYS 42 HB2 -0.36 -0.03 0.06 -0.04 1.87 1.50 2atbB1 LYS 42 HB3 -0.60 0.04 -0.01 -0.04 1.79 1.18 2atbB1 LYS 42 HG2 -0.16 0.03 0.04 -0.04 1.46 1.34 2atbB1 LYS 42 HG3 -0.10 -0.03 0.10 -0.04 1.46 1.39 2atbB1 LYS 42 HD2 -0.03 0.02 0.01 -0.04 1.69 1.65 2atbB1 LYS 42 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.63 2atbB1 LYS 42 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.91 2atbB1 LYS 42 HE3 -0.27 0.00 -0.02 -0.04 2.99 2.66 2atbB1 TYR 43 H -0.08 0.07 -0.34 -0.55 8.29 7.38 2atbB1 TYR 43 HA -0.07 0.19 0.67 -0.75 4.56 4.60 2atbB1 TYR 43 HB2 -0.18 -0.01 -0.04 -0.04 3.06 2.79 2atbB1 TYR 43 HB3 -0.11 -0.00 0.13 -0.04 2.98 2.95 2atbB1 TYR 43 HD2 -0.12 -0.01 -0.04 -0.04 7.15 6.94 2atbB1 TYR 43 HE2 -0.04 -0.01 -0.06 -0.04 6.85 6.69 2atbB1 GLY 44 H -0.04 0.52 -0.51 -0.55 8.43 7.86 2atbB1 GLY 44 HA2 -0.01 0.02 0.26 -0.51 4.01 3.77 2atbB1 GLY 44 HA3 -0.04 0.10 0.59 -0.51 4.01 4.16 2atbB1 ASN 45 H -0.18 0.11 0.21 -0.55 8.53 8.13 2atbB1 ASN 45 HA -0.24 0.24 0.71 -0.75 4.76 4.72 2atbB1 ASN 45 HB2 -0.55 -0.08 0.22 -0.04 2.88 2.43 2atbB1 ASN 45 HB3 -0.70 0.04 0.04 -0.04 2.79 2.13 2atbB1 ASN 45 HD21 -2.15 -0.05 0.09 -0.04 7.03 4.87 2atbB1 ASN 45 HD22 -1.38 0.43 0.24 -0.04 7.74 6.98 2atbB1 ALA 46 H -0.11 0.53 0.30 -0.55 8.40 8.57 2atbB1 ALA 46 HA -0.05 0.26 0.68 -0.75 4.34 4.48 2atbB1 ALA 46 HB3 -0.03 0.02 -0.20 -0.04 1.41 1.16 2atbB1 CYS 47 H 0.08 0.41 0.22 -0.55 8.50 8.66 2atbB1 CYS 47 HA 0.01 0.11 0.74 -0.75 4.58 4.68 2atbB1 CYS 47 HB2 0.03 0.01 0.20 -0.04 2.97 3.18 2atbB1 CYS 47 HB3 -0.06 0.03 -0.00 -0.04 2.97 2.90 2atbB1 TRP 48 H -0.12 0.63 0.47 -0.55 7.97 8.40 2atbB1 TRP 48 HA -0.37 0.20 0.94 -0.75 4.62 4.63 2atbB1 TRP 48 HB2 -0.59 0.01 0.00 -0.04 3.23 2.61 2atbB1 TRP 48 HB3 -1.05 -0.07 0.13 -0.04 3.23 2.20 2atbB1 TRP 48 HD1 -0.82 -0.10 -0.32 -0.04 7.22 5.94 2atbB1 TRP 48 HE1 -0.78 -0.04 -0.15 -0.04 10.20 9.19 2atbB1 TRP 48 HE3 -2.03 0.00 -0.16 -0.04 7.59 5.36 2atbB1 TRP 48 HZ2 -0.12 -0.02 -0.12 -0.04 7.44 7.15 2atbB1 TRP 48 HZ3 -0.60 0.00 -0.06 -0.04 7.13 6.44 2atbB1 TRP 48 HH2 -0.14 0.07 -0.10 -0.04 7.19 6.97 2atbB1 CYS 49 H -0.92 0.76 0.40 -0.55 8.50 8.19 2atbB1 CYS 49 HA -0.26 0.15 1.08 -0.75 4.58 4.79 2atbB1 CYS 49 HB2 -0.39 0.03 0.14 -0.04 2.97 2.71 2atbB1 CYS 49 HB3 -0.22 0.09 0.04 -0.04 2.97 2.84 2atbB1 TYR 50 H 0.00 0.68 0.31 -0.55 8.29 8.74 2atbB1 TYR 50 HA -0.12 0.07 0.95 -0.75 4.56 4.71 2atbB1 TYR 50 HB2 0.04 -0.03 0.08 -0.04 3.06 3.11 2atbB1 TYR 50 HB3 0.04 0.03 -0.02 -0.04 2.98 2.98 2atbB1 TYR 50 HD2 0.20 -0.02 -0.12 -0.04 7.15 7.17 2atbB1 TYR 50 HE2 0.40 -0.00 -0.11 -0.04 6.85 7.09 2atbB1 ALA 51 H 0.01 0.12 -0.11 -0.55 8.40 7.88 2atbB1 ALA 51 HA -0.02 -0.02 0.14 -0.75 4.34 3.68 2atbB1 ALA 51 HB3 0.02 0.01 0.01 -0.04 1.41 1.41 2atbB1 LEU 52 H -0.14 0.48 -0.09 -0.55 8.37 8.07 2atbB1 LEU 52 HA -0.09 0.16 0.49 -0.75 4.35 4.16 2atbB1 LEU 52 HB2 -0.21 -0.15 -0.03 -0.04 1.64 1.20 2atbB1 LEU 52 HB3 -0.18 0.02 0.05 -0.04 1.64 1.48 2atbB1 LEU 52 HG -0.11 0.25 -0.14 -0.04 1.64 1.60 2atbB1 LEU 52 HD13 -0.12 -0.01 -0.02 -0.04 0.93 0.73 2atbB1 LEU 52 HD23 -0.17 -0.03 -0.13 -0.04 0.89 0.52 2atbB1 PRO 53 HA -0.04 0.11 0.59 -0.51 4.44 4.59 2atbB1 PRO 53 HB2 -0.04 -0.05 0.06 -0.04 2.28 2.20 2atbB1 PRO 53 HB3 -0.03 -0.01 0.11 -0.04 2.02 2.05 2atbB1 PRO 53 HG2 -0.04 0.07 0.14 -0.04 2.03 2.16 2atbB1 PRO 53 HG3 -0.03 0.05 0.10 -0.04 2.03 2.10 2atbB1 PRO 53 HD2 -0.06 0.26 0.18 -0.04 3.68 4.02 2atbB1 PRO 53 HD3 -0.05 0.28 -0.09 -0.04 3.65 3.75 2atbB1 ASP 54 H -0.03 0.55 0.31 -0.55 8.40 8.68 2atbB1 ASP 54 HA -0.05 0.17 0.34 -0.75 4.63 4.34 2atbB1 ASP 54 HB2 -0.03 -0.07 0.12 -0.04 2.71 2.70 2atbB1 ASP 54 HB3 -0.03 -0.02 -0.03 -0.04 2.70 2.57 2atbB1 ASN 55 H -0.03 0.06 -0.44 -0.55 8.53 7.58 2atbB1 ASN 55 HA -0.02 0.14 0.77 -0.75 4.76 4.90 2atbB1 ASN 55 HB2 -0.02 -0.03 0.12 -0.04 2.88 2.91 2atbB1 ASN 55 HB3 -0.02 -0.04 0.04 -0.04 2.79 2.73 2atbB1 ASN 55 HD21 -0.02 0.02 -0.05 -0.04 7.03 6.93 2atbB1 ASN 55 HD22 -0.02 -0.05 -0.02 -0.04 7.74 7.62 2atbB1 VAL 56 H -0.04 0.39 -0.17 -0.55 8.24 7.88 2atbB1 VAL 56 HA -0.03 0.13 0.82 -0.75 4.13 4.29 2atbB1 VAL 56 HB -0.07 0.06 0.07 -0.04 2.12 2.14 2atbB1 VAL 56 HG13 -0.06 0.02 -0.01 -0.04 0.97 0.87 2atbB1 VAL 56 HG23 -0.06 -0.00 0.01 -0.04 0.95 0.86 2atbB1 PRO 57 HA -0.02 0.03 0.40 -0.51 4.44 4.34 2atbB1 PRO 57 HB2 0.01 0.13 -0.17 -0.04 2.28 2.21 2atbB1 PRO 57 HB3 -0.01 0.00 -0.01 -0.04 2.02 1.96 2atbB1 PRO 57 HG2 0.01 -0.08 -0.12 -0.04 2.03 1.80 2atbB1 PRO 57 HG3 -0.01 0.02 -0.01 -0.04 2.03 1.99 2atbB1 PRO 57 HD2 -0.00 0.08 0.20 -0.04 3.68 3.92 2atbB1 PRO 57 HD3 -0.01 0.23 0.23 -0.04 3.65 4.06 2atbB1 ILE 58 H -0.02 0.17 0.16 -0.55 8.25 8.01 2atbB1 ILE 58 HA -0.02 0.21 0.82 -0.75 4.18 4.44 2atbB1 ILE 58 HB -0.04 -0.04 0.02 -0.04 1.89 1.79 2atbB1 ILE 58 HG12 -0.03 0.02 -0.04 -0.04 1.49 1.40 2atbB1 ILE 58 HG13 -0.01 -0.02 -0.24 -0.04 1.21 0.90 2atbB1 ILE 58 HG23 -0.10 0.04 -0.31 -0.04 0.93 0.51 2atbB1 ILE 58 HD13 -0.03 -0.01 -0.10 -0.04 0.88 0.70 2atbB1 ARG 59 H 0.05 0.54 0.09 -0.55 8.46 8.60 2atbB1 ARG 59 HA -0.05 0.01 0.43 -0.75 4.34 3.98 2atbB1 ARG 59 HB2 -0.01 0.01 -0.12 -0.04 1.90 1.74 2atbB1 ARG 59 HB3 0.08 -0.09 0.03 -0.04 1.80 1.78 2atbB1 ARG 59 HG2 -0.24 -0.11 -0.13 -0.04 1.67 1.14 2atbB1 ARG 59 HG3 -0.16 0.13 -0.28 -0.04 1.67 1.32 2atbB1 ARG 59 HD2 -0.19 0.08 -0.16 -0.04 3.22 2.91 2atbB1 ARG 59 HD3 -0.17 -0.15 -0.40 -0.04 3.22 2.45 2atbB1 VAL 60 H -0.04 0.19 0.15 -0.55 8.24 7.99 2atbB1 VAL 60 HA 0.05 0.14 0.75 -0.75 4.13 4.32 2atbB1 VAL 60 HB 0.02 0.01 0.10 -0.04 2.12 2.21 2atbB1 VAL 60 HG13 0.01 0.03 -0.19 -0.04 0.97 0.78 2atbB1 VAL 60 HG23 -0.01 0.02 -0.08 -0.04 0.95 0.84 2atbB1 PRO 61 HA 0.16 0.01 0.42 -0.51 4.44 4.52 2atbB1 PRO 61 HB2 0.06 0.01 0.04 -0.04 2.28 2.36 2atbB1 PRO 61 HB3 0.10 -0.01 0.08 -0.04 2.02 2.14 2atbB1 PRO 61 HG2 0.06 0.03 0.08 -0.04 2.03 2.15 2atbB1 PRO 61 HG3 0.10 0.02 0.06 -0.04 2.03 2.17 2atbB1 PRO 61 HD2 0.04 0.10 0.18 -0.04 3.68 3.96 2atbB1 PRO 61 HD3 0.07 0.14 0.19 -0.04 3.65 4.01 2atbB1 GLY 62 H 0.18 0.11 0.20 -0.55 8.43 8.37 2atbB1 GLY 62 HA2 0.05 -0.06 0.29 -0.51 4.01 3.78 2atbB1 GLY 62 HA3 0.01 0.22 0.84 -0.51 4.01 4.57 2atbB1 LYS 63 H -0.00 0.07 0.12 -0.55 8.42 8.06 2atbB1 LYS 63 HA -0.01 -0.02 0.41 -0.75 4.32 3.94 2atbB1 LYS 63 HB2 -0.02 -0.03 0.04 -0.04 1.87 1.82 2atbB1 LYS 63 HB3 -0.03 0.13 -0.32 -0.04 1.79 1.53 2atbB1 LYS 63 HG2 0.00 -0.00 0.05 -0.04 1.46 1.47 2atbB1 LYS 63 HG3 0.00 -0.05 0.06 -0.04 1.46 1.43 2atbB1 LYS 63 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.58 2atbB1 LYS 63 HD3 -0.01 0.07 -0.03 -0.04 1.68 1.66 2atbB1 LYS 63 HE2 -0.00 -0.00 -0.00 -0.04 2.99 2.94 2atbB1 LYS 63 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 2atbB1 CYS 64 H -0.09 0.05 0.23 -0.55 8.50 8.14 2atbB1 CYS 64 HA -0.12 0.31 0.67 -0.75 4.58 4.69 2atbB1 CYS 64 HB2 -0.17 0.09 0.23 -0.04 2.97 3.07 2atbB1 CYS 64 HB3 -0.10 -0.06 0.23 -0.04 2.97 3.00 2atbB1 ARG 65 H -0.07 0.81 0.08 -0.55 8.46 8.73 2atbB1 ARG 65 HA -0.04 0.17 0.59 -0.75 4.34 4.31 2atbB1 ARG 65 HB2 -0.04 0.07 0.09 -0.04 1.90 1.99 2atbB1 ARG 65 HB3 -0.03 -0.04 0.04 -0.04 1.80 1.73 2atbB1 ARG 65 HG2 -0.03 -0.04 -0.13 -0.04 1.67 1.44 2atbB1 ARG 65 HG3 -0.04 0.11 -0.33 -0.04 1.67 1.37 2atbB1 ARG 65 HD2 -0.02 -0.04 -0.02 -0.04 3.22 3.10 2atbB1 ARG 65 HD3 -0.02 -0.04 -0.05 -0.04 3.22 3.07