============================================================================= 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. TYR 5 0.840 -111.850 55.196 -58.518 -99.200 -91.000 PHE 18 1.000 -105.752 43.628 -69.122 -99.200 -91.000 HIS 20 0.900 -115.307 49.007 -70.207 -99.200 -91.000 HIS 27 0.900 -106.687 55.491 -68.467 -99.200 -91.000 PHE 28 1.000 -106.588 48.075 -64.387 -99.200 -91.000 TRP 47 1.040 -104.209 47.720 -49.854 -99.200 -91.000 TRP6 47 1.020 -105.096 46.610 -47.962 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b9pT1 ARG 4 HA 0.01 0.02 0.14 -0.75 4.34 3.75 2b9pT1 ARG 4 HB2 -0.00 -0.19 0.07 -0.04 1.90 1.74 2b9pT1 ARG 4 HB3 0.09 0.07 -0.05 -0.04 1.80 1.86 2b9pT1 ARG 4 HG2 0.22 -0.03 0.02 -0.04 1.67 1.84 2b9pT1 ARG 4 HG3 0.04 0.07 0.02 -0.04 1.67 1.75 2b9pT1 ARG 4 HD2 -0.56 -0.06 0.02 -0.04 3.22 2.58 2b9pT1 ARG 4 HD3 -0.21 0.04 0.01 -0.04 3.22 3.02 2b9pT1 GLU 5 H 0.02 -0.13 -0.15 -0.55 8.60 7.79 2b9pT1 GLU 5 HA -0.00 0.08 0.16 -0.75 4.29 3.77 2b9pT1 GLU 5 HB2 -0.08 -0.03 -0.29 -0.04 2.09 1.65 2b9pT1 GLU 5 HB3 -0.06 -0.02 0.05 -0.04 1.99 1.91 2b9pT1 GLU 5 HG2 -0.05 -0.14 0.39 -0.04 2.34 2.50 2b9pT1 GLU 5 HG3 -0.04 0.02 -0.99 -0.04 2.34 1.30 2b9pT1 CYS 6 H 0.03 0.20 -0.09 -0.55 8.50 8.10 2b9pT1 CYS 6 HA 0.05 0.03 0.07 -0.75 4.58 3.98 2b9pT1 CYS 6 HB2 0.11 -0.00 -0.08 -0.04 2.97 2.96 2b9pT1 CYS 6 HB3 0.11 0.58 0.03 -0.04 2.97 3.65 2b9pT1 ASP 7 H 0.10 0.04 -0.35 -0.55 8.40 7.64 2b9pT1 ASP 7 HA 0.09 -0.02 0.24 -0.75 4.63 4.19 2b9pT1 ASP 7 HB2 -0.11 0.01 0.12 -0.04 2.71 2.69 2b9pT1 ASP 7 HB3 -0.22 -0.10 0.03 -0.04 2.70 2.38 2b9pT1 TYR 8 H 0.08 1.03 0.08 -0.55 8.29 8.93 2b9pT1 TYR 8 HA 0.02 0.12 0.55 -0.75 4.56 4.49 2b9pT1 TYR 8 HB2 -0.01 -0.05 -0.16 -0.04 3.06 2.80 2b9pT1 TYR 8 HB3 0.04 -0.13 -0.07 -0.04 2.98 2.78 2b9pT1 TYR 8 HD2 0.02 0.01 -0.16 -0.04 7.15 6.98 2b9pT1 TYR 8 HE2 0.02 -0.05 -0.03 -0.04 6.85 6.75 2b9pT1 CYS 9 H 0.19 0.13 0.21 -0.55 8.50 8.48 2b9pT1 CYS 9 HA 0.18 -0.11 0.39 -0.75 4.58 4.28 2b9pT1 CYS 9 HB2 0.25 -0.02 0.19 -0.04 2.97 3.34 2b9pT1 CYS 9 HB3 0.27 0.20 0.27 -0.04 2.97 3.68 2b9pT1 GLY 10 H 0.09 -0.27 0.38 -0.55 8.43 8.08 2b9pT1 GLY 10 HA2 0.02 0.11 0.24 -0.51 4.01 3.87 2b9pT1 GLY 10 HA3 0.03 -0.06 0.36 -0.51 4.01 3.83 2b9pT1 THR 11 H 0.12 -0.16 -0.45 -0.55 8.28 7.25 2b9pT1 THR 11 HA 0.09 0.11 0.41 -0.75 4.39 4.24 2b9pT1 THR 11 HB 0.12 -0.10 0.06 -0.04 4.32 4.36 2b9pT1 THR 11 HG23 0.09 -0.05 0.14 -0.04 1.22 1.36 2b9pT1 ASP 12 H 0.08 0.01 0.10 -0.55 8.40 8.05 2b9pT1 ASP 12 HA 0.08 -0.03 0.26 -0.75 4.63 4.20 2b9pT1 ASP 12 HB2 0.04 -0.05 -0.17 -0.04 2.71 2.49 2b9pT1 ASP 12 HB3 0.04 -0.06 0.08 -0.04 2.70 2.73 2b9pT1 ILE 13 H 0.06 0.33 0.18 -0.55 8.25 8.27 2b9pT1 ILE 13 HA 0.03 0.02 0.20 -0.75 4.18 3.68 2b9pT1 ILE 13 HB 0.04 -0.07 -0.23 -0.04 1.89 1.59 2b9pT1 ILE 13 HG12 0.04 0.01 0.44 -0.04 1.49 1.94 2b9pT1 ILE 13 HG13 0.05 -0.07 -0.21 -0.04 1.21 0.94 2b9pT1 ILE 13 HG23 0.02 -0.00 -0.01 -0.04 0.93 0.89 2b9pT1 ILE 13 HD13 0.03 -0.07 0.06 -0.04 0.88 0.86 2b9pT1 GLU 14 H 0.02 0.07 0.08 -0.55 8.60 8.22 2b9pT1 GLU 14 HA 0.01 0.03 0.47 -0.75 4.29 4.04 2b9pT1 GLU 14 HB2 0.01 0.28 0.05 -0.04 2.09 2.39 2b9pT1 GLU 14 HB3 0.00 0.00 0.09 -0.04 1.99 2.05 2b9pT1 GLU 14 HG2 -0.00 0.02 -0.09 -0.04 2.34 2.23 2b9pT1 GLU 14 HG3 -0.00 0.02 0.02 -0.04 2.34 2.33 2b9pT1 PRO 15 HA 0.00 0.07 0.22 -0.51 4.44 4.23 2b9pT1 PRO 15 HB2 0.00 0.06 0.02 -0.04 2.28 2.31 2b9pT1 PRO 15 HB3 0.00 0.03 0.16 -0.04 2.02 2.17 2b9pT1 PRO 15 HG2 0.00 0.09 0.06 -0.04 2.03 2.14 2b9pT1 PRO 15 HG3 0.00 0.07 0.11 -0.04 2.03 2.18 2b9pT1 PRO 15 HD2 0.00 0.14 0.21 -0.04 3.68 4.00 2b9pT1 PRO 15 HD3 0.01 0.12 0.23 -0.04 3.65 3.96 2b9pT1 GLY 16 H 0.00 0.13 0.10 -0.55 8.43 8.11 2b9pT1 GLY 16 HA2 -0.00 0.11 0.42 -0.51 4.01 4.02 2b9pT1 GLY 16 HA3 -0.00 0.01 0.40 -0.51 4.01 3.91 2b9pT1 THR 17 H 0.00 0.93 -0.81 -0.55 8.28 7.85 2b9pT1 THR 17 HA -0.00 0.10 0.58 -0.75 4.39 4.31 2b9pT1 THR 17 HB -0.00 0.01 0.01 -0.04 4.32 4.29 2b9pT1 THR 17 HG23 -0.00 -0.03 -0.26 -0.04 1.22 0.89 2b9pT1 GLY 18 H 0.00 -0.05 0.03 -0.55 8.43 7.87 2b9pT1 GLY 18 HA2 0.01 0.10 0.53 -0.51 4.01 4.14 2b9pT1 GLY 18 HA3 0.02 0.02 0.67 -0.51 4.01 4.20 2b9pT1 THR 19 H 0.04 0.35 0.34 -0.55 8.28 8.46 2b9pT1 THR 19 HA 0.01 0.07 0.23 -0.75 4.39 3.95 2b9pT1 THR 19 HB -0.02 0.31 0.21 -0.04 4.32 4.77 2b9pT1 THR 19 HG23 -0.05 -0.03 -0.26 -0.04 1.22 0.84 2b9pT1 MET 20 H 0.04 0.24 0.11 -0.55 8.47 8.31 2b9pT1 MET 20 HA 0.19 -0.03 1.15 -0.75 4.52 5.09 2b9pT1 MET 20 HB2 0.19 0.16 0.05 -0.04 2.15 2.51 2b9pT1 MET 20 HB3 0.17 -0.09 0.07 -0.04 2.03 2.14 2b9pT1 MET 20 HG2 0.07 0.00 0.20 -0.04 2.63 2.86 2b9pT1 MET 20 HG3 0.12 0.03 0.05 -0.04 2.56 2.72 2b9pT1 MET 20 HE3 0.02 0.01 0.01 -0.04 2.10 2.10 2b9pT1 PHE 21 H 0.47 0.04 0.03 -0.55 8.34 8.33 2b9pT1 PHE 21 HA 0.12 0.05 0.54 -0.75 4.62 4.57 2b9pT1 PHE 21 HB2 0.54 -0.04 0.06 -0.04 3.15 3.67 2b9pT1 PHE 21 HB3 0.29 -0.03 0.05 -0.04 3.06 3.33 2b9pT1 PHE 21 HD2 -0.08 0.01 0.04 -0.04 7.28 7.21 2b9pT1 PHE 21 HE2 -0.04 -0.02 -0.01 -0.04 7.38 7.27 2b9pT1 PHE 21 HZ -0.02 -0.01 -0.01 -0.04 7.32 7.24 2b9pT1 VAL 22 H 0.27 0.19 0.07 -0.55 8.24 8.22 2b9pT1 VAL 22 HA 0.05 -0.08 0.39 -0.75 4.13 3.75 2b9pT1 VAL 22 HB -0.00 0.08 -0.04 -0.04 2.12 2.11 2b9pT1 VAL 22 HG13 0.11 -0.08 -0.53 -0.04 0.97 0.42 2b9pT1 VAL 22 HG23 0.12 -0.03 -0.20 -0.04 0.95 0.79 2b9pT1 HIS 23 H -0.20 0.20 -0.12 -0.55 8.41 7.74 2b9pT1 HIS 23 HA -0.02 0.20 0.86 -0.75 4.63 4.91 2b9pT1 HIS 23 HB2 -0.03 -0.04 0.11 -0.04 3.26 3.26 2b9pT1 HIS 23 HB3 -0.02 0.03 -0.16 -0.04 3.20 3.01 2b9pT1 HIS 23 HD2 -0.03 0.43 0.05 -0.04 6.97 7.38 2b9pT1 HIS 23 HE1 -0.02 0.04 -0.01 -0.04 7.75 7.72 2b9pT1 LYS 24 H 0.23 0.14 0.12 -0.55 8.42 8.35 2b9pT1 LYS 24 HA 0.01 0.08 0.50 -0.75 4.32 4.16 2b9pT1 LYS 24 HB2 0.05 0.03 0.10 -0.04 1.87 2.00 2b9pT1 LYS 24 HB3 0.09 0.04 0.06 -0.04 1.79 1.94 2b9pT1 LYS 24 HG2 0.03 -0.02 0.03 -0.04 1.46 1.46 2b9pT1 LYS 24 HG3 0.02 -0.00 0.08 -0.04 1.46 1.52 2b9pT1 LYS 24 HD2 0.02 0.02 0.02 -0.04 1.69 1.70 2b9pT1 LYS 24 HD3 0.02 0.02 -0.01 -0.04 1.68 1.67 2b9pT1 LYS 24 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 2b9pT1 LYS 24 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 2b9pT1 ASP 25 H 0.01 0.11 0.21 -0.55 8.40 8.18 2b9pT1 ASP 25 HA 0.02 0.04 0.33 -0.75 4.63 4.27 2b9pT1 ASP 25 HB2 0.15 0.49 0.14 -0.04 2.71 3.45 2b9pT1 ASP 25 HB3 0.09 -0.00 0.30 -0.04 2.70 3.05 2b9pT1 GLY 26 H -0.05 0.06 0.09 -0.55 8.43 7.99 2b9pT1 GLY 26 HA2 -0.06 0.02 0.34 -0.51 4.01 3.80 2b9pT1 GLY 26 HA3 -0.03 0.06 0.51 -0.51 4.01 4.03 2b9pT1 ALA 27 H -0.20 -0.05 -0.98 -0.55 8.40 6.62 2b9pT1 ALA 27 HA -0.09 0.12 0.54 -0.75 4.34 4.15 2b9pT1 ALA 27 HB3 0.04 0.01 -0.04 -0.04 1.41 1.38 2b9pT1 THR 28 H -0.03 0.20 0.10 -0.55 8.28 8.00 2b9pT1 THR 28 HA -0.22 0.12 0.89 -0.75 4.39 4.43 2b9pT1 THR 28 HB -0.30 -0.23 0.09 -0.04 4.32 3.83 2b9pT1 THR 28 HG23 -0.13 0.03 -0.38 -0.04 1.22 0.70 2b9pT1 THR 29 H -0.23 0.16 -0.06 -0.55 8.28 7.60 2b9pT1 THR 29 HA -0.32 0.03 0.31 -0.75 4.39 3.66 2b9pT1 THR 29 HB 0.16 -0.01 -0.01 -0.04 4.32 4.41 2b9pT1 THR 29 HG23 0.15 0.14 -0.03 -0.04 1.22 1.44 2b9pT1 HIS 30 H -0.59 0.03 0.09 -0.55 8.41 7.40 2b9pT1 HIS 30 HA 0.00 0.08 0.59 -0.75 4.63 4.55 2b9pT1 HIS 30 HB2 -0.10 -0.19 -0.05 -0.04 3.26 2.87 2b9pT1 HIS 30 HB3 -0.03 0.09 0.11 -0.04 3.20 3.33 2b9pT1 HIS 30 HD2 -0.01 0.07 0.04 -0.04 6.97 7.02 2b9pT1 HIS 30 HE1 -0.01 0.06 0.01 -0.04 7.75 7.77 2b9pT1 PHE 31 H 0.17 0.45 0.42 -0.55 8.34 8.83 2b9pT1 PHE 31 HA 0.11 0.03 0.47 -0.75 4.62 4.47 2b9pT1 PHE 31 HB2 0.11 -0.23 -0.14 -0.04 3.15 2.85 2b9pT1 PHE 31 HB3 0.07 -0.12 0.08 -0.04 3.06 3.04 2b9pT1 PHE 31 HD2 0.20 -0.08 0.02 -0.04 7.28 7.38 2b9pT1 PHE 31 HE2 0.09 -0.04 -0.04 -0.04 7.38 7.35 2b9pT1 PHE 31 HZ 0.06 0.02 -0.12 -0.04 7.32 7.24 2b9pT1 CYS 32 H 0.39 0.08 0.05 -0.55 8.50 8.47 2b9pT1 CYS 32 HA 0.12 0.28 0.91 -0.75 4.58 5.14 2b9pT1 CYS 32 HB2 0.13 -0.17 0.15 -0.04 2.97 3.04 2b9pT1 CYS 32 HB3 0.15 0.16 -0.11 -0.04 2.97 3.13 2b9pT1 SER 33 H 0.12 0.05 0.14 -0.55 8.46 8.22 2b9pT1 SER 33 HA 0.02 0.28 0.42 -0.75 4.49 4.46 2b9pT1 SER 33 HB2 0.05 0.23 -0.06 -0.04 3.95 4.13 2b9pT1 SER 33 HB3 0.06 -0.12 0.10 -0.04 3.93 3.94 2b9pT1 SER 34 H -0.00 0.24 0.13 -0.55 8.46 8.28 2b9pT1 SER 34 HA -0.04 0.10 0.40 -0.75 4.49 4.19 2b9pT1 SER 34 HB2 -0.02 0.04 0.09 -0.04 3.95 4.02 2b9pT1 SER 34 HB3 -0.02 0.02 0.04 -0.04 3.93 3.93 2b9pT1 LYS 35 H 0.00 -0.15 -0.54 -0.55 8.42 7.18 2b9pT1 LYS 35 HA -0.07 0.24 0.76 -0.75 4.32 4.51 2b9pT1 LYS 35 HB2 0.02 -0.09 0.01 -0.04 1.87 1.76 2b9pT1 LYS 35 HB3 -0.09 0.06 0.02 -0.04 1.79 1.74 2b9pT1 LYS 35 HG2 -0.04 0.10 -0.09 -0.04 1.46 1.39 2b9pT1 LYS 35 HG3 0.00 -0.13 -0.09 -0.04 1.46 1.21 2b9pT1 LYS 35 HD2 0.03 0.03 -0.02 -0.04 1.69 1.70 2b9pT1 LYS 35 HD3 0.07 -0.02 -0.01 -0.04 1.68 1.68 2b9pT1 LYS 35 HE2 -0.16 -0.02 -0.01 -0.04 2.99 2.77 2b9pT1 LYS 35 HE3 -0.10 0.03 -0.00 -0.04 2.99 2.88 2b9pT1 CYS 36 H 0.04 -0.10 -0.13 -0.55 8.50 7.76 2b9pT1 CYS 36 HA 0.09 0.07 0.61 -0.75 4.58 4.59 2b9pT1 CYS 36 HB2 0.16 -0.05 0.22 -0.04 2.97 3.25 2b9pT1 CYS 36 HB3 0.31 0.02 0.17 -0.04 2.97 3.43 2b9pT1 GLU 37 H -0.19 0.16 0.05 -0.55 8.60 8.07 2b9pT1 GLU 37 HA -0.43 0.04 0.17 -0.75 4.29 3.31 2b9pT1 GLU 37 HB2 -0.25 0.05 0.05 -0.04 2.09 1.90 2b9pT1 GLU 37 HB3 -0.11 0.01 -0.03 -0.04 1.99 1.82 2b9pT1 GLU 37 HG2 -0.09 -0.36 0.26 -0.04 2.34 2.11 2b9pT1 GLU 37 HG3 -0.03 0.11 0.04 -0.04 2.34 2.42 2b9pT1 ASN 38 H -0.08 0.09 0.02 -0.55 8.53 8.02 2b9pT1 ASN 38 HA -0.06 0.03 0.29 -0.75 4.76 4.26 2b9pT1 ASN 38 HB2 -0.05 0.04 0.02 -0.04 2.88 2.86 2b9pT1 ASN 38 HB3 -0.04 -0.02 0.07 -0.04 2.79 2.76 2b9pT1 ASN 38 HD21 -0.06 0.12 0.03 -0.04 7.03 7.08 2b9pT1 ASN 38 HD22 -0.04 -0.06 0.01 -0.04 7.74 7.60 2b9pT1 ASN 39 H -0.05 0.06 0.09 -0.55 8.53 8.08 2b9pT1 ASN 39 HA -0.04 -0.07 0.43 -0.75 4.76 4.33 2b9pT1 ASN 39 HB2 -0.04 0.37 0.34 -0.04 2.88 3.51 2b9pT1 ASN 39 HB3 -0.03 -0.07 0.13 -0.04 2.79 2.77 2b9pT1 ASN 39 HD21 -0.15 -0.08 0.07 -0.04 7.03 6.83 2b9pT1 ASN 39 HD22 -0.12 0.01 0.11 -0.04 7.74 7.70 2b9pT1 ALA 40 H 0.01 0.50 0.08 -0.55 8.40 8.45 2b9pT1 ALA 40 HA 0.02 0.03 0.25 -0.75 4.34 3.89 2b9pT1 ALA 40 HB3 0.16 -0.06 -0.07 -0.04 1.41 1.40 2b9pT1 ASP 41 H -0.04 0.06 -0.76 -0.55 8.40 7.12 2b9pT1 ASP 41 HA -0.03 0.00 0.24 -0.75 4.63 4.10 2b9pT1 ASP 41 HB2 -0.11 -0.14 -0.19 -0.04 2.71 2.23 2b9pT1 ASP 41 HB3 -0.11 0.01 -0.07 -0.04 2.70 2.48 2b9pT1 LEU 42 H -0.04 0.71 -0.40 -0.55 8.37 8.09 2b9pT1 LEU 42 HA -0.04 0.11 0.88 -0.75 4.35 4.54 2b9pT1 LEU 42 HB2 -0.04 0.10 0.04 -0.04 1.64 1.69 2b9pT1 LEU 42 HB3 -0.03 -0.08 0.11 -0.04 1.64 1.59 2b9pT1 LEU 42 HG -0.04 -0.10 -0.02 -0.04 1.64 1.45 2b9pT1 LEU 42 HD13 -0.04 0.00 0.09 -0.04 0.93 0.94 2b9pT1 LEU 42 HD23 -0.05 0.03 -0.30 -0.04 0.89 0.53 2b9pT1 ARG 44 HA -0.03 0.52 1.68 -0.75 4.34 5.76 2b9pT1 ARG 44 HB2 -0.02 -0.01 -0.10 -0.04 1.90 1.72 2b9pT1 ARG 44 HB3 -0.03 -0.05 -0.46 -0.04 1.80 1.23 2b9pT1 ARG 44 HG2 -0.02 0.06 -0.03 -0.04 1.67 1.64 2b9pT1 ARG 44 HG3 -0.02 -0.41 0.11 -0.04 1.67 1.31 2b9pT1 ARG 44 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.16 2b9pT1 ARG 44 HD3 -0.02 0.01 -0.04 -0.04 3.22 3.13 2b9pT1 GLU 45 H -0.02 0.15 0.05 -0.55 8.60 8.23 2b9pT1 GLU 45 HA -0.05 0.12 0.93 -0.75 4.29 4.54 2b9pT1 GLU 45 HB2 -0.03 0.01 -0.00 -0.04 2.09 2.03 2b9pT1 GLU 45 HB3 -0.02 -0.02 0.12 -0.04 1.99 2.03 2b9pT1 GLU 45 HG2 -0.02 -0.05 0.00 -0.04 2.34 2.23 2b9pT1 GLU 45 HG3 -0.03 0.32 -0.25 -0.04 2.34 2.34 2b9pT1 ALA 46 H -0.08 0.18 0.06 -0.55 8.40 8.01 2b9pT1 ALA 46 HA -0.06 0.02 0.33 -0.75 4.34 3.88 2b9pT1 ALA 46 HB3 -0.25 -0.01 0.08 -0.04 1.41 1.19 2b9pT1 ARG 47 H -0.10 0.07 -0.02 -0.55 8.46 7.86 2b9pT1 ARG 47 HA 0.01 0.00 0.49 -0.75 4.34 4.08 2b9pT1 ARG 47 HB2 -0.03 -0.02 0.09 -0.04 1.90 1.89 2b9pT1 ARG 47 HB3 -0.00 0.05 -0.05 -0.04 1.80 1.75 2b9pT1 ARG 47 HG2 0.01 0.03 0.02 -0.04 1.67 1.69 2b9pT1 ARG 47 HG3 -0.02 -0.01 0.06 -0.04 1.67 1.66 2b9pT1 ARG 47 HD2 -0.04 -0.02 0.04 -0.04 3.22 3.16 2b9pT1 ARG 47 HD3 -0.01 0.02 0.01 -0.04 3.22 3.20 2b9pT1 ASN 48 H 0.04 0.14 0.16 -0.55 8.53 8.32 2b9pT1 ASN 48 HA 0.03 -0.06 0.39 -0.75 4.76 4.37 2b9pT1 ASN 48 HB2 0.02 -0.14 0.13 -0.04 2.88 2.84 2b9pT1 ASN 48 HB3 0.01 0.10 0.53 -0.04 2.79 3.38 2b9pT1 ASN 48 HD21 -0.01 -0.23 0.15 -0.04 7.03 6.90 2b9pT1 ASN 48 HD22 -0.01 -0.20 0.08 -0.04 7.74 7.57 2b9pT1 LEU 49 H 0.03 1.24 0.15 -0.55 8.37 9.25 2b9pT1 LEU 49 HA 0.08 -0.04 0.52 -0.75 4.35 4.15 2b9pT1 LEU 49 HB2 0.08 -0.02 0.14 -0.04 1.64 1.80 2b9pT1 LEU 49 HB3 0.07 0.34 0.19 -0.04 1.64 2.20 2b9pT1 LEU 49 HG 0.18 -0.10 -0.14 -0.04 1.64 1.54 2b9pT1 LEU 49 HD13 0.28 -0.01 -0.13 -0.04 0.93 1.03 2b9pT1 LEU 49 HD23 0.23 -0.02 -0.46 -0.04 0.89 0.59 2b9pT1 GLU 50 H 0.17 0.06 0.10 -0.55 8.60 8.39 2b9pT1 GLU 50 HA 0.14 0.09 0.89 -0.75 4.29 4.66 2b9pT1 GLU 50 HB2 0.15 0.21 0.01 -0.04 2.09 2.41 2b9pT1 GLU 50 HB3 0.31 -0.16 0.27 -0.04 1.99 2.36 2b9pT1 GLU 50 HG2 0.13 0.02 0.05 -0.04 2.34 2.50 2b9pT1 GLU 50 HG3 0.10 0.08 0.11 -0.04 2.34 2.58 2b9pT1 TRP 51 H 0.50 0.17 0.13 -0.55 7.97 8.23 2b9pT1 TRP 51 HA 0.02 0.07 0.42 -0.75 4.62 4.37 2b9pT1 TRP 51 HB2 0.03 -0.08 -0.01 -0.04 3.23 3.14 2b9pT1 TRP 51 HB3 0.04 -0.02 -0.09 -0.04 3.23 3.12 2b9pT1 TRP 51 HD1 0.03 -0.05 -0.04 -0.04 7.22 7.12 2b9pT1 TRP 51 HE1 0.02 -0.00 0.01 -0.04 10.20 10.18 2b9pT1 TRP 51 HE3 0.02 -0.05 0.12 -0.04 7.59 7.64 2b9pT1 TRP 51 HZ2 0.01 -0.00 0.02 -0.04 7.44 7.43 2b9pT1 TRP 51 HZ3 0.01 0.02 0.05 -0.04 7.13 7.17 2b9pT1 TRP 51 HH2 0.01 0.01 0.03 -0.04 7.19 7.20 2b9pT1 THR 52 H 0.24 0.39 0.13 -0.55 8.28 8.48 2b9pT1 THR 52 HA 0.11 0.22 0.40 -0.75 4.39 4.36 2b9pT1 THR 52 HB 0.12 -0.61 0.33 -0.04 4.32 4.12 2b9pT1 THR 52 HG23 0.21 0.02 -0.10 -0.04 1.22 1.31 2b9pT1 ASP 53 H 0.05 -0.14 0.19 -0.55 8.40 7.95 2b9pT1 ASP 53 HA -0.04 0.16 0.48 -0.75 4.63 4.47 2b9pT1 ASP 53 HB2 -0.12 0.51 0.26 -0.04 2.71 3.33 2b9pT1 ASP 53 HB3 -0.21 0.03 0.26 -0.04 2.70 2.73 2b9pT1 THR 54 H 0.08 0.06 -0.96 -0.55 8.28 6.92 2b9pT1 THR 54 HA 0.08 0.24 0.88 -0.75 4.39 4.83 2b9pT1 THR 54 HB 0.71 -0.01 -0.09 -0.04 4.32 4.89 2b9pT1 THR 54 HG23 0.20 -0.12 -0.31 -0.04 1.22 0.95 2b9pT1 ALA 55 H 0.13 0.33 -0.02 -0.55 8.40 8.30 2b9pT1 ALA 55 HA 0.06 0.08 0.55 -0.75 4.34 4.28 2b9pT1 ALA 55 HB3 0.09 -0.07 0.28 -0.04 1.41 1.67 2b9pT1 ARG 56 H 0.03 0.90 -0.66 -0.55 8.46 8.17 2b9pT1 ARG 56 HA 0.00 0.22 0.10 -0.75 4.34 3.90 2b9pT1 ARG 56 HB2 -0.01 -0.03 0.00 -0.04 1.90 1.82 2b9pT1 ARG 56 HB3 -0.02 -0.04 0.00 -0.04 1.80 1.71 2b9pT1 ARG 56 HG2 -0.02 0.00 0.16 -0.04 1.67 1.77 2b9pT1 ARG 56 HG3 -0.00 -0.07 -0.52 -0.04 1.67 1.03 2b9pT1 ARG 56 HD2 -0.04 0.01 -0.05 -0.04 3.22 3.10 2b9pT1 ARG 56 HD3 -0.04 -0.07 -0.01 -0.04 3.22 3.06