============================================================================= 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 16 0.840 28.749 14.784 16.634 -99.200 -91.000 HIS 17 0.900 27.259 9.001 23.046 -99.200 -91.000 HIS 18 0.900 30.597 13.427 28.232 -99.200 -91.000 HIS 21 0.900 32.185 17.369 26.456 -99.200 -91.000 PHE 26 1.000 34.322 14.842 25.198 -99.200 -91.000 TRP 42 1.040 18.376 -11.092 23.222 -99.200 -91.000 TRP6 42 1.020 18.406 -9.169 24.601 -99.200 -91.000 PHE 57 1.000 34.545 6.146 28.441 -99.200 -91.000 PHE 61 1.000 29.971 9.184 27.204 -99.200 -91.000 HIS 64 0.900 27.283 1.078 22.064 -99.200 -91.000 PHE 65 1.000 34.881 3.666 22.671 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pu9B1 MET 1 HA -0.01 -0.06 0.13 -0.75 4.52 3.83 2pu9B1 MET 1 HB2 -0.00 -0.02 -0.11 -0.04 2.15 1.97 2pu9B1 MET 1 HB3 -0.02 -0.03 -0.05 -0.04 2.03 1.89 2pu9B1 MET 1 HG2 -0.02 -0.03 -0.02 -0.04 2.63 2.53 2pu9B1 MET 1 HG3 -0.01 0.02 -0.01 -0.04 2.56 2.52 2pu9B1 MET 1 HE3 0.01 0.02 -0.04 -0.04 2.10 2.04 2pu9B1 ASN 2 H -0.02 0.13 0.07 -0.55 8.53 8.17 2pu9B1 ASN 2 HA -0.01 0.18 0.86 -0.75 4.76 5.04 2pu9B1 ASN 2 HB2 -0.01 0.00 -0.15 -0.04 2.88 2.68 2pu9B1 ASN 2 HB3 -0.02 -0.02 -0.05 -0.04 2.79 2.66 2pu9B1 ASN 2 HD21 -0.01 -0.03 -0.00 -0.04 7.03 6.94 2pu9B1 ASN 2 HD22 -0.02 0.02 -0.10 -0.04 7.74 7.61 2pu9B1 VAL 3 H -0.02 0.13 0.08 -0.55 8.24 7.88 2pu9B1 VAL 3 HA -0.03 0.04 0.25 -0.75 4.13 3.64 2pu9B1 VAL 3 HB -0.02 -0.04 0.10 -0.04 2.12 2.12 2pu9B1 VAL 3 HG13 -0.02 0.03 -0.12 -0.04 0.97 0.81 2pu9B1 VAL 3 HG23 -0.02 -0.02 -0.13 -0.04 0.95 0.74 2pu9B1 GLY 4 H -0.04 0.62 0.30 -0.55 8.43 8.76 2pu9B1 GLY 4 HA2 -0.03 0.00 0.35 -0.51 4.01 3.82 2pu9B1 GLY 4 HA3 -0.03 0.15 0.79 -0.51 4.01 4.42 2pu9B1 ASP 5 H -0.03 0.44 -0.10 -0.55 8.40 8.17 2pu9B1 ASP 5 HA -0.03 0.05 0.43 -0.75 4.63 4.33 2pu9B1 ASP 5 HB2 -0.04 -0.00 0.11 -0.04 2.71 2.74 2pu9B1 ASP 5 HB3 -0.04 0.03 -0.05 -0.04 2.70 2.60 2pu9B1 ARG 6 H -0.03 0.14 0.27 -0.55 8.46 8.28 2pu9B1 ARG 6 HA -0.06 0.26 0.92 -0.75 4.34 4.70 2pu9B1 ARG 6 HB2 -0.03 0.01 0.19 -0.04 1.90 2.03 2pu9B1 ARG 6 HB3 -0.03 0.06 0.26 -0.04 1.80 2.06 2pu9B1 ARG 6 HG2 -0.02 -0.03 0.03 -0.04 1.67 1.61 2pu9B1 ARG 6 HG3 -0.03 0.01 -0.01 -0.04 1.67 1.61 2pu9B1 ARG 6 HD2 -0.05 0.20 0.02 -0.04 3.22 3.35 2pu9B1 ARG 6 HD3 -0.02 -0.05 -0.01 -0.04 3.22 3.10 2pu9B1 VAL 7 H -0.09 0.70 0.35 -0.55 8.24 8.65 2pu9B1 VAL 7 HA -0.05 0.24 0.93 -0.75 4.13 4.49 2pu9B1 VAL 7 HB -0.11 -0.04 -0.16 -0.04 2.12 1.77 2pu9B1 VAL 7 HG13 -0.07 -0.02 -0.48 -0.04 0.97 0.36 2pu9B1 VAL 7 HG23 -0.17 -0.00 -0.32 -0.04 0.95 0.42 2pu9B1 ARG 8 H -0.06 0.53 0.28 -0.55 8.46 8.66 2pu9B1 ARG 8 HA 0.00 0.32 1.00 -0.75 4.34 4.91 2pu9B1 ARG 8 HB2 -0.01 -0.03 -0.09 -0.04 1.90 1.73 2pu9B1 ARG 8 HB3 -0.02 -0.03 0.01 -0.04 1.80 1.72 2pu9B1 ARG 8 HG2 -0.01 0.03 -0.25 -0.04 1.67 1.39 2pu9B1 ARG 8 HG3 0.01 0.10 -0.23 -0.04 1.67 1.52 2pu9B1 ARG 8 HD2 -0.00 -0.03 -0.08 -0.04 3.22 3.06 2pu9B1 ARG 8 HD3 -0.01 -0.04 -0.11 -0.04 3.22 3.02 2pu9B1 VAL 9 H 0.01 0.69 0.20 -0.55 8.24 8.58 2pu9B1 VAL 9 HA -0.16 0.11 0.65 -0.75 4.13 3.97 2pu9B1 VAL 9 HB -0.01 -0.06 0.19 -0.04 2.12 2.20 2pu9B1 VAL 9 HG13 0.07 -0.01 -0.12 -0.04 0.97 0.88 2pu9B1 VAL 9 HG23 -0.07 0.03 -0.09 -0.04 0.95 0.79 2pu9B1 THR 10 H -0.04 0.49 0.31 -0.55 8.28 8.48 2pu9B1 THR 10 HA -0.02 0.15 0.92 -0.75 4.39 4.69 2pu9B1 THR 10 HB -0.01 -0.03 0.09 -0.04 4.32 4.33 2pu9B1 THR 10 HG23 -0.02 0.01 -0.19 -0.04 1.22 0.98 2pu9B1 SER 11 H 0.02 0.24 0.03 -0.55 8.46 8.21 2pu9B1 SER 11 HA 0.01 0.17 0.83 -0.75 4.49 4.75 2pu9B1 SER 11 HB2 0.07 -0.05 0.06 -0.04 3.95 3.99 2pu9B1 SER 11 HB3 0.04 0.00 0.06 -0.04 3.93 3.99 2pu9B1 SER 12 H 0.01 0.16 0.11 -0.55 8.46 8.20 2pu9B1 SER 12 HA -0.01 0.00 0.51 -0.75 4.49 4.23 2pu9B1 SER 12 HB2 -0.01 0.05 0.10 -0.04 3.95 4.04 2pu9B1 SER 12 HB3 0.01 0.02 0.17 -0.04 3.93 4.08 2pu9B1 VAL 13 H -0.01 0.07 0.16 -0.55 8.24 7.92 2pu9B1 VAL 13 HA 0.04 0.19 0.83 -0.75 4.13 4.43 2pu9B1 VAL 13 HB 0.19 -0.09 0.15 -0.04 2.12 2.33 2pu9B1 VAL 13 HG13 -0.02 0.01 -0.11 -0.04 0.97 0.82 2pu9B1 VAL 13 HG23 0.25 0.05 -0.28 -0.04 0.95 0.92 2pu9B1 VAL 14 H 0.00 0.22 0.05 -0.55 8.24 7.96 2pu9B1 VAL 14 HA -0.13 0.19 0.69 -0.75 4.13 4.13 2pu9B1 VAL 14 HB 0.00 0.02 0.11 -0.04 2.12 2.21 2pu9B1 VAL 14 HG13 -0.21 -0.00 -0.20 -0.04 0.97 0.52 2pu9B1 VAL 14 HG23 -0.05 -0.01 -0.12 -0.04 0.95 0.73 2pu9B1 VAL 15 H -0.10 0.72 0.41 -0.55 8.24 8.72 2pu9B1 VAL 15 HA 0.14 0.22 1.04 -0.75 4.13 4.78 2pu9B1 VAL 15 HB 0.52 -0.15 0.14 -0.04 2.12 2.59 2pu9B1 VAL 15 HG13 0.15 0.04 -0.19 -0.04 0.97 0.93 2pu9B1 VAL 15 HG23 0.22 0.05 -0.02 -0.04 0.95 1.16 2pu9B1 TYR 16 H 0.43 0.12 0.17 -0.55 8.29 8.46 2pu9B1 TYR 16 HA 0.15 0.49 0.89 -0.75 4.56 5.33 2pu9B1 TYR 16 HB2 0.10 -0.00 0.01 -0.04 3.06 3.13 2pu9B1 TYR 16 HB3 0.09 -0.02 0.06 -0.04 2.98 3.07 2pu9B1 TYR 16 HD2 0.06 0.03 -0.30 -0.04 7.15 6.90 2pu9B1 TYR 16 HE2 0.04 0.02 -0.11 -0.04 6.85 6.76 2pu9B1 HIS 17 H 0.66 0.03 0.04 -0.55 8.41 8.60 2pu9B1 HIS 17 HA 0.16 0.24 0.93 -0.75 4.63 5.20 2pu9B1 HIS 17 HB2 0.16 0.05 0.16 -0.04 3.26 3.60 2pu9B1 HIS 17 HB3 0.16 -0.02 0.02 -0.04 3.20 3.31 2pu9B1 HIS 17 HD2 0.14 0.01 0.06 -0.04 6.97 7.14 2pu9B1 HIS 17 HE1 0.21 -0.02 0.03 -0.04 7.75 7.92 2pu9B1 HIS 18 H 0.10 0.12 -0.25 -0.55 8.41 7.84 2pu9B1 HIS 18 HA -0.45 0.16 0.45 -0.75 4.63 4.04 2pu9B1 HIS 18 HB2 -0.36 0.02 -0.01 -0.04 3.26 2.88 2pu9B1 HIS 18 HB3 -0.22 0.02 -0.05 -0.04 3.20 2.90 2pu9B1 HIS 18 HD2 -2.02 0.02 -0.07 -0.04 6.97 4.85 2pu9B1 HIS 18 HE1 -0.24 0.04 -0.05 -0.04 7.75 7.45 2pu9B1 PRO 19 HA -0.07 0.10 0.40 -0.51 4.44 4.36 2pu9B1 PRO 19 HB2 -0.11 0.03 0.02 -0.04 2.28 2.18 2pu9B1 PRO 19 HB3 -0.08 0.07 0.13 -0.04 2.02 2.11 2pu9B1 PRO 19 HG2 -0.49 -0.03 0.05 -0.04 2.03 1.53 2pu9B1 PRO 19 HG3 -0.21 0.12 0.08 -0.04 2.03 1.99 2pu9B1 PRO 19 HD2 -1.61 0.03 0.22 -0.04 3.68 2.28 2pu9B1 PRO 19 HD3 -0.17 0.24 0.25 -0.04 3.65 3.93 2pu9B1 GLU 20 H 0.16 0.08 -0.34 -0.55 8.60 7.95 2pu9B1 GLU 20 HA -0.18 0.22 0.80 -0.75 4.29 4.37 2pu9B1 GLU 20 HB2 -0.33 -0.00 -0.02 -0.04 2.09 1.70 2pu9B1 GLU 20 HB3 -0.37 0.03 0.13 -0.04 1.99 1.74 2pu9B1 GLU 20 HG2 -0.04 -0.06 -0.10 -0.04 2.34 2.10 2pu9B1 GLU 20 HG3 -0.06 0.01 -0.03 -0.04 2.34 2.22 2pu9B1 HIS 21 H -0.03 0.40 -0.49 -0.55 8.41 7.75 2pu9B1 HIS 21 HA -0.15 0.16 0.57 -0.75 4.63 4.46 2pu9B1 HIS 21 HB2 -0.30 -0.09 -0.01 -0.04 3.26 2.83 2pu9B1 HIS 21 HB3 -0.23 0.09 0.03 -0.04 3.20 3.05 2pu9B1 HIS 21 HD2 -0.31 0.03 -0.02 -0.04 6.97 6.61 2pu9B1 HIS 21 HE1 -1.11 -0.02 -0.10 -0.04 7.75 6.48 2pu9B1 LYS 22 H -0.03 0.12 -0.18 -0.55 8.42 7.77 2pu9B1 LYS 22 HA 0.07 0.06 0.31 -0.75 4.32 4.01 2pu9B1 LYS 22 HB2 0.01 -0.02 0.07 -0.04 1.87 1.88 2pu9B1 LYS 22 HB3 0.04 -0.01 -0.04 -0.04 1.79 1.74 2pu9B1 LYS 22 HG2 0.02 -0.00 -0.04 -0.04 1.46 1.39 2pu9B1 LYS 22 HG3 -0.02 0.14 0.04 -0.04 1.46 1.58 2pu9B1 LYS 22 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.66 2pu9B1 LYS 22 HD3 0.02 -0.04 0.00 -0.04 1.68 1.62 2pu9B1 LYS 22 HE2 0.01 -0.03 0.03 -0.04 2.99 2.95 2pu9B1 LYS 22 HE3 -0.02 0.14 0.11 -0.04 2.99 3.18 2pu9B1 LYS 23 H 0.14 0.39 0.30 -0.55 8.42 8.70 2pu9B1 LYS 23 HA 0.21 0.01 0.41 -0.75 4.32 4.19 2pu9B1 LYS 23 HB2 0.07 0.17 0.00 -0.04 1.87 2.07 2pu9B1 LYS 23 HB3 0.08 -0.06 0.20 -0.04 1.79 1.97 2pu9B1 LYS 23 HG2 0.08 -0.00 0.04 -0.04 1.46 1.53 2pu9B1 LYS 23 HG3 0.07 -0.08 -0.25 -0.04 1.46 1.15 2pu9B1 LYS 23 HD2 0.04 -0.02 -0.04 -0.04 1.69 1.62 2pu9B1 LYS 23 HD3 0.04 0.03 -0.07 -0.04 1.68 1.63 2pu9B1 LYS 23 HE2 0.03 0.01 0.03 -0.04 2.99 3.02 2pu9B1 LYS 23 HE3 0.03 -0.02 0.02 -0.04 2.99 2.98 2pu9B1 THR 24 H 0.13 0.55 -0.36 -0.55 8.28 8.05 2pu9B1 THR 24 HA 0.16 0.10 0.94 -0.75 4.39 4.83 2pu9B1 THR 24 HB 0.06 0.01 -0.12 -0.04 4.32 4.24 2pu9B1 THR 24 HG23 0.05 0.02 -0.04 -0.04 1.22 1.20 2pu9B1 ALA 25 H 0.03 0.09 0.11 -0.55 8.40 8.08 2pu9B1 ALA 25 HA -0.83 0.08 0.36 -0.75 4.34 3.20 2pu9B1 ALA 25 HB3 -0.08 -0.02 0.05 -0.04 1.41 1.32 2pu9B1 PHE 26 H -0.23 0.33 0.31 -0.55 8.34 8.19 2pu9B1 PHE 26 HA -0.29 0.10 0.80 -0.75 4.62 4.48 2pu9B1 PHE 26 HB2 -0.43 0.13 -0.15 -0.04 3.15 2.66 2pu9B1 PHE 26 HB3 -0.31 -0.02 0.15 -0.04 3.06 2.84 2pu9B1 PHE 26 HD2 -0.53 -0.04 -0.02 -0.04 7.28 6.65 2pu9B1 PHE 26 HE2 -0.59 -0.02 -0.07 -0.04 7.38 6.66 2pu9B1 PHE 26 HZ -0.38 -0.01 -0.07 -0.04 7.32 6.82 2pu9B1 ASP 27 H -0.34 0.20 0.12 -0.55 8.40 7.83 2pu9B1 ASP 27 HA -0.26 0.15 0.67 -0.75 4.63 4.44 2pu9B1 ASP 27 HB2 -0.16 0.01 0.07 -0.04 2.71 2.58 2pu9B1 ASP 27 HB3 -0.24 0.10 0.13 -0.04 2.70 2.66 2pu9B1 LEU 28 H -0.22 0.66 0.40 -0.55 8.37 8.66 2pu9B1 LEU 28 HA -0.56 0.12 0.50 -0.75 4.35 3.65 2pu9B1 LEU 28 HB2 0.11 0.01 0.10 -0.04 1.64 1.82 2pu9B1 LEU 28 HB3 -0.05 -0.04 0.08 -0.04 1.64 1.59 2pu9B1 LEU 28 HG -0.07 0.12 0.12 -0.04 1.64 1.76 2pu9B1 LEU 28 HD13 0.29 -0.01 -0.07 -0.04 0.93 1.10 2pu9B1 LEU 28 HD23 -0.21 -0.01 -0.11 -0.04 0.89 0.52 2pu9B1 GLN 29 H -0.14 -0.11 -0.22 -0.55 8.47 7.45 2pu9B1 GLN 29 HA -0.03 0.09 0.36 -0.75 4.36 4.02 2pu9B1 GLN 29 HB2 -0.04 -0.07 -0.02 -0.04 2.15 1.98 2pu9B1 GLN 29 HB3 -0.08 -0.04 -0.02 -0.04 2.02 1.84 2pu9B1 GLN 29 HG2 -0.04 0.02 -0.27 -0.04 2.40 2.07 2pu9B1 GLN 29 HG3 -0.02 0.12 -0.20 -0.04 2.39 2.25 2pu9B1 GLN 29 HE21 -0.01 -0.04 -0.20 -0.04 6.97 6.68 2pu9B1 GLN 29 HE22 -0.01 0.10 -0.82 -0.04 7.69 6.92 2pu9B1 GLY 30 H -0.03 0.69 0.35 -0.55 8.43 8.90 2pu9B1 GLY 30 HA2 -0.02 -0.02 0.37 -0.51 4.01 3.84 2pu9B1 GLY 30 HA3 -0.04 0.11 0.71 -0.51 4.01 4.28 2pu9B1 MET 31 H -0.03 0.57 -0.09 -0.55 8.47 8.36 2pu9B1 MET 31 HA 0.05 0.07 0.61 -0.75 4.52 4.50 2pu9B1 MET 31 HB2 -0.06 0.07 0.12 -0.04 2.15 2.24 2pu9B1 MET 31 HB3 0.06 -0.03 0.03 -0.04 2.03 2.05 2pu9B1 MET 31 HG2 -0.02 -0.04 0.01 -0.04 2.63 2.54 2pu9B1 MET 31 HG3 -0.13 0.12 -0.07 -0.04 2.56 2.44 2pu9B1 MET 31 HE3 -0.12 -0.01 -0.02 -0.04 2.10 1.90 2pu9B1 GLU 32 H 0.18 0.15 0.25 -0.55 8.60 8.63 2pu9B1 GLU 32 HA 0.09 0.30 1.17 -0.75 4.29 5.10 2pu9B1 GLU 32 HB2 0.08 -0.07 0.16 -0.04 2.09 2.22 2pu9B1 GLU 32 HB3 0.04 0.04 0.03 -0.04 1.99 2.06 2pu9B1 GLU 32 HG2 0.02 0.03 -0.09 -0.04 2.34 2.25 2pu9B1 GLU 32 HG3 0.04 0.05 -0.17 -0.04 2.34 2.22 2pu9B1 GLY 33 H -0.08 0.63 0.33 -0.55 8.43 8.77 2pu9B1 GLY 33 HA2 -0.17 0.14 0.84 -0.51 4.01 4.32 2pu9B1 GLY 33 HA3 -0.83 0.00 0.22 -0.51 4.01 2.89 2pu9B1 GLU 34 H -0.30 0.62 0.35 -0.55 8.60 8.72 2pu9B1 GLU 34 HA -0.11 0.34 1.06 -0.75 4.29 4.82 2pu9B1 GLU 34 HB2 -0.08 -0.01 -0.07 -0.04 2.09 1.89 2pu9B1 GLU 34 HB3 -0.09 -0.05 0.09 -0.04 1.99 1.89 2pu9B1 GLU 34 HG2 -0.06 0.04 -0.19 -0.04 2.34 2.09 2pu9B1 GLU 34 HG3 -0.05 0.20 -0.20 -0.04 2.34 2.25 2pu9B1 VAL 35 H -0.09 0.67 0.19 -0.55 8.24 8.47 2pu9B1 VAL 35 HA -0.09 0.11 0.55 -0.75 4.13 3.95 2pu9B1 VAL 35 HB -0.05 -0.04 0.20 -0.04 2.12 2.19 2pu9B1 VAL 35 HG13 -0.03 -0.00 -0.33 -0.04 0.97 0.57 2pu9B1 VAL 35 HG23 -0.06 0.02 -0.13 -0.04 0.95 0.74 2pu9B1 ALA 36 H -0.07 0.85 0.52 -0.55 8.40 9.15 2pu9B1 ALA 36 HA -0.04 0.11 0.77 -0.75 4.34 4.42 2pu9B1 ALA 36 HB3 -0.06 -0.01 -0.01 -0.04 1.41 1.30 2pu9B1 ALA 37 H -0.03 0.38 0.26 -0.55 8.40 8.46 2pu9B1 ALA 37 HA -0.01 0.06 0.39 -0.75 4.34 4.02 2pu9B1 ALA 37 HB3 0.00 0.05 -0.05 -0.04 1.41 1.37 2pu9B1 VAL 38 H 0.01 0.24 0.08 -0.55 8.24 8.02 2pu9B1 VAL 38 HA 0.03 0.28 0.88 -0.75 4.13 4.57 2pu9B1 VAL 38 HB 0.01 -0.04 0.10 -0.04 2.12 2.15 2pu9B1 VAL 38 HG13 0.03 0.02 -0.22 -0.04 0.97 0.75 2pu9B1 VAL 38 HG23 0.01 0.02 -0.28 -0.04 0.95 0.65 2pu9B1 LEU 39 H 0.06 0.76 0.21 -0.55 8.37 8.86 2pu9B1 LEU 39 HA 0.07 -0.01 0.55 -0.75 4.35 4.21 2pu9B1 LEU 39 HB2 0.09 -0.02 0.18 -0.04 1.64 1.85 2pu9B1 LEU 39 HB3 0.09 -0.05 -0.03 -0.04 1.64 1.61 2pu9B1 LEU 39 HG 0.11 0.15 0.02 -0.04 1.64 1.88 2pu9B1 LEU 39 HD13 0.16 -0.01 -0.07 -0.04 0.93 0.97 2pu9B1 LEU 39 HD23 0.11 -0.01 -0.09 -0.04 0.89 0.86 2pu9B1 THR 40 H 0.06 0.03 0.33 -0.55 8.28 8.15 2pu9B1 THR 40 HA 0.04 0.27 0.95 -0.75 4.39 4.89 2pu9B1 THR 40 HB 0.03 -0.01 0.01 -0.04 4.32 4.31 2pu9B1 THR 40 HG23 0.03 0.02 -0.24 -0.04 1.22 0.99 2pu9B1 GLU 41 H 0.06 0.13 0.26 -0.55 8.60 8.51 2pu9B1 GLU 41 HA 0.10 0.23 0.72 -0.75 4.29 4.58 2pu9B1 GLU 41 HB2 0.02 -0.10 -0.20 -0.04 2.09 1.77 2pu9B1 GLU 41 HB3 0.06 -0.03 -0.52 -0.04 1.99 1.45 2pu9B1 GLU 41 HG2 0.04 0.14 -0.36 -0.04 2.34 2.12 2pu9B1 GLU 41 HG3 0.03 -0.13 -0.58 -0.04 2.34 1.61 2pu9B1 TRP 42 H 0.22 0.81 0.13 -0.55 7.97 8.59 2pu9B1 TRP 42 HA 0.01 0.13 0.85 -0.75 4.62 4.85 2pu9B1 TRP 42 HB2 0.01 -0.00 -0.01 -0.04 3.23 3.19 2pu9B1 TRP 42 HB3 0.00 0.08 0.16 -0.04 3.23 3.43 2pu9B1 TRP 42 HD1 0.00 0.02 -0.09 -0.04 7.22 7.11 2pu9B1 TRP 42 HE1 0.00 0.01 -0.05 -0.04 10.20 10.12 2pu9B1 TRP 42 HE3 0.01 0.01 0.02 -0.04 7.59 7.59 2pu9B1 TRP 42 HZ2 0.00 0.01 -0.01 -0.04 7.44 7.40 2pu9B1 TRP 42 HZ3 0.01 0.00 0.00 -0.04 7.13 7.10 2pu9B1 TRP 42 HH2 0.01 0.01 -0.00 -0.04 7.19 7.16 2pu9B1 GLN 43 H -0.41 0.19 0.04 -0.55 8.47 7.74 2pu9B1 GLN 43 HA -0.23 0.04 0.33 -0.75 4.36 3.75 2pu9B1 GLN 43 HB2 -0.26 0.10 -0.18 -0.04 2.15 1.77 2pu9B1 GLN 43 HB3 -0.15 0.04 0.20 -0.04 2.02 2.07 2pu9B1 GLN 43 HG2 -0.36 0.03 0.06 -0.04 2.40 2.09 2pu9B1 GLN 43 HG3 -0.97 -0.06 0.02 -0.04 2.39 1.34 2pu9B1 GLN 43 HE21 -0.02 0.01 -0.01 -0.04 6.97 6.92 2pu9B1 GLN 43 HE22 -1.10 -0.02 -0.01 -0.04 7.69 6.52 2pu9B1 GLY 44 H -0.05 0.03 -0.27 -0.55 8.43 7.60 2pu9B1 GLY 44 HA2 -0.00 -0.01 0.23 -0.51 4.01 3.72 2pu9B1 GLY 44 HA3 -0.00 0.14 0.45 -0.51 4.01 4.09 2pu9B1 ARG 45 H 0.09 0.43 -0.56 -0.55 8.46 7.87 2pu9B1 ARG 45 HA 0.06 0.22 0.85 -0.75 4.34 4.71 2pu9B1 ARG 45 HB2 0.20 0.02 0.17 -0.04 1.90 2.25 2pu9B1 ARG 45 HB3 0.10 0.04 0.02 -0.04 1.80 1.91 2pu9B1 ARG 45 HG2 0.07 0.01 -0.06 -0.04 1.67 1.64 2pu9B1 ARG 45 HG3 0.11 0.15 -0.04 -0.04 1.67 1.85 2pu9B1 ARG 45 HD2 0.09 -0.02 0.01 -0.04 3.22 3.26 2pu9B1 ARG 45 HD3 0.08 -0.03 0.00 -0.04 3.22 3.23 2pu9B1 PRO 46 HA 0.06 0.17 0.63 -0.51 4.44 4.79 2pu9B1 PRO 46 HB2 0.03 -0.03 0.08 -0.04 2.28 2.32 2pu9B1 PRO 46 HB3 0.03 0.09 0.12 -0.04 2.02 2.22 2pu9B1 PRO 46 HG2 0.02 0.01 0.09 -0.04 2.03 2.12 2pu9B1 PRO 46 HG3 0.03 0.03 0.05 -0.04 2.03 2.10 2pu9B1 PRO 46 HD2 0.04 0.06 0.23 -0.04 3.68 3.97 2pu9B1 PRO 46 HD3 0.04 0.34 0.32 -0.04 3.65 4.31 2pu9B1 ILE 47 H 0.06 0.58 0.28 -0.55 8.25 8.62 2pu9B1 ILE 47 HA 0.03 0.17 0.81 -0.75 4.18 4.45 2pu9B1 ILE 47 HB 0.04 -0.15 0.01 -0.04 1.89 1.75 2pu9B1 ILE 47 HG12 0.14 -0.00 -0.30 -0.04 1.49 1.29 2pu9B1 ILE 47 HG13 0.10 0.03 -0.40 -0.04 1.21 0.91 2pu9B1 ILE 47 HG23 0.08 0.04 -0.15 -0.04 0.93 0.86 2pu9B1 ILE 47 HD13 0.07 -0.04 -0.50 -0.04 0.88 0.37 2pu9B1 SER 48 H 0.01 0.09 0.05 -0.55 8.46 8.06 2pu9B1 SER 48 HA 0.02 0.37 0.99 -0.75 4.49 5.12 2pu9B1 SER 48 HB2 0.01 0.02 0.11 -0.04 3.95 4.04 2pu9B1 SER 48 HB3 0.01 0.04 -0.11 -0.04 3.93 3.82 2pu9B1 ALA 49 H 0.03 0.06 -0.17 -0.55 8.40 7.77 2pu9B1 ALA 49 HA -0.01 -0.02 0.34 -0.75 4.34 3.90 2pu9B1 ALA 49 HB3 0.04 0.02 -0.05 -0.04 1.41 1.37 2pu9B1 ASN 50 H -0.01 0.07 0.14 -0.55 8.53 8.19 2pu9B1 ASN 50 HA 0.02 0.26 0.76 -0.75 4.76 5.04 2pu9B1 ASN 50 HB2 0.01 -0.01 0.16 -0.04 2.88 3.00 2pu9B1 ASN 50 HB3 0.00 0.08 0.09 -0.04 2.79 2.92 2pu9B1 ASN 50 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.94 2pu9B1 ASN 50 HD22 -0.00 0.02 0.01 -0.04 7.74 7.72 2pu9B1 LEU 51 H 0.02 0.05 -0.39 -0.55 8.37 7.50 2pu9B1 LEU 51 HA 0.07 0.13 0.33 -0.75 4.35 4.12 2pu9B1 LEU 51 HB2 -0.00 -0.04 0.01 -0.04 1.64 1.57 2pu9B1 LEU 51 HB3 0.06 -0.03 -0.33 -0.04 1.64 1.30 2pu9B1 LEU 51 HG -0.02 -0.07 -0.32 -0.04 1.64 1.20 2pu9B1 LEU 51 HD13 -0.06 0.03 -0.07 -0.04 0.93 0.78 2pu9B1 LEU 51 HD23 0.02 0.05 -0.09 -0.04 0.89 0.84 2pu9B1 PRO 52 HA 0.11 -0.01 0.45 -0.51 4.44 4.48 2pu9B1 PRO 52 HB2 0.06 -0.03 0.00 -0.04 2.28 2.27 2pu9B1 PRO 52 HB3 0.06 0.23 0.08 -0.04 2.02 2.34 2pu9B1 PRO 52 HG2 0.07 -0.00 0.03 -0.04 2.03 2.08 2pu9B1 PRO 52 HG3 0.05 0.07 0.02 -0.04 2.03 2.13 2pu9B1 PRO 52 HD2 0.07 0.11 -0.03 -0.04 3.68 3.79 2pu9B1 PRO 52 HD3 0.05 0.14 -0.49 -0.04 3.65 3.31 2pu9B1 VAL 53 H 0.13 0.60 -0.10 -0.55 8.24 8.32 2pu9B1 VAL 53 HA 0.06 0.18 0.85 -0.75 4.13 4.46 2pu9B1 VAL 53 HB 0.17 -0.03 -0.05 -0.04 2.12 2.16 2pu9B1 VAL 53 HG13 0.03 -0.01 -0.27 -0.04 0.97 0.68 2pu9B1 VAL 53 HG23 0.06 0.01 -0.14 -0.04 0.95 0.84 2pu9B1 LEU 54 H 0.00 0.70 0.36 -0.55 8.37 8.89 2pu9B1 LEU 54 HA -0.17 0.19 0.74 -0.75 4.35 4.36 2pu9B1 LEU 54 HB2 -0.20 0.01 -0.02 -0.04 1.64 1.39 2pu9B1 LEU 54 HB3 -0.08 -0.10 0.18 -0.04 1.64 1.60 2pu9B1 LEU 54 HG -0.14 -0.01 -0.29 -0.04 1.64 1.16 2pu9B1 LEU 54 HD13 -0.63 0.04 -0.18 -0.04 0.93 0.11 2pu9B1 LEU 54 HD23 -0.07 -0.00 -0.12 -0.04 0.89 0.65 2pu9B1 VAL 55 H 0.09 0.68 0.33 -0.55 8.24 8.79 2pu9B1 VAL 55 HA -0.14 0.15 0.94 -0.75 4.13 4.34 2pu9B1 VAL 55 HB 0.24 0.00 -0.04 -0.04 2.12 2.28 2pu9B1 VAL 55 HG13 -0.70 0.01 -0.39 -0.04 0.97 -0.15 2pu9B1 VAL 55 HG23 -0.08 0.01 -0.37 -0.04 0.95 0.48 2pu9B1 LYS 56 H -0.24 0.76 0.34 -0.55 8.42 8.72 2pu9B1 LYS 56 HA -0.08 0.26 0.96 -0.75 4.32 4.71 2pu9B1 LYS 56 HB2 -0.07 -0.05 -0.00 -0.04 1.87 1.71 2pu9B1 LYS 56 HB3 -0.10 0.01 0.15 -0.04 1.79 1.80 2pu9B1 LYS 56 HG2 0.00 0.14 -0.23 -0.04 1.46 1.33 2pu9B1 LYS 56 HG3 0.02 0.02 -0.07 -0.04 1.46 1.39 2pu9B1 LYS 56 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.60 2pu9B1 LYS 56 HD3 -0.02 -0.03 -0.04 -0.04 1.68 1.55 2pu9B1 LYS 56 HE2 0.03 0.02 -0.02 -0.04 2.99 2.97 2pu9B1 LYS 56 HE3 0.03 -0.05 0.01 -0.04 2.99 2.94 2pu9B1 PHE 57 H 0.27 0.85 0.23 -0.55 8.34 9.14 2pu9B1 PHE 57 HA 0.11 0.18 0.92 -0.75 4.62 5.07 2pu9B1 PHE 57 HB2 0.46 0.06 0.05 -0.04 3.15 3.68 2pu9B1 PHE 57 HB3 0.24 -0.12 0.20 -0.04 3.06 3.33 2pu9B1 PHE 57 HD2 0.12 0.19 -0.23 -0.04 7.28 7.32 2pu9B1 PHE 57 HE2 0.17 -0.01 -0.37 -0.04 7.38 7.14 2pu9B1 PHE 57 HZ 0.13 -0.02 -0.24 -0.04 7.32 7.15 2pu9B1 GLU 58 H 0.35 0.13 0.17 -0.55 8.60 8.71 2pu9B1 GLU 58 HA 0.13 0.09 0.53 -0.75 4.29 4.29 2pu9B1 GLU 58 HB2 0.17 0.01 0.11 -0.04 2.09 2.34 2pu9B1 GLU 58 HB3 0.10 -0.01 0.12 -0.04 1.99 2.16 2pu9B1 GLU 58 HG2 0.16 0.03 0.12 -0.04 2.34 2.60 2pu9B1 GLU 58 HG3 0.10 0.03 0.07 -0.04 2.34 2.50 2pu9B1 GLN 59 H 0.08 0.16 0.19 -0.55 8.47 8.36 2pu9B1 GLN 59 HA 0.05 0.05 0.36 -0.75 4.36 4.06 2pu9B1 GLN 59 HB2 0.06 0.18 -0.05 -0.04 2.15 2.30 2pu9B1 GLN 59 HB3 0.03 0.02 0.23 -0.04 2.02 2.26 2pu9B1 GLN 59 HG2 0.03 0.01 0.05 -0.04 2.40 2.45 2pu9B1 GLN 59 HG3 0.05 -0.04 -0.16 -0.04 2.39 2.20 2pu9B1 GLN 59 HE21 -0.03 0.02 -0.05 -0.04 6.97 6.87 2pu9B1 GLN 59 HE22 0.02 -0.01 -0.06 -0.04 7.69 7.60 2pu9B1 ARG 60 H 0.10 0.14 -0.31 -0.55 8.46 7.84 2pu9B1 ARG 60 HA 0.07 0.05 0.24 -0.75 4.34 3.94 2pu9B1 ARG 60 HB2 0.06 0.25 0.04 -0.04 1.90 2.20 2pu9B1 ARG 60 HB3 0.05 -0.03 0.16 -0.04 1.80 1.93 2pu9B1 ARG 60 HG2 0.04 0.01 -0.01 -0.04 1.67 1.66 2pu9B1 ARG 60 HG3 0.04 -0.11 -0.26 -0.04 1.67 1.30 2pu9B1 ARG 60 HD2 0.03 0.03 -0.06 -0.04 3.22 3.19 2pu9B1 ARG 60 HD3 0.03 -0.00 -0.01 -0.04 3.22 3.19 2pu9B1 PHE 61 H 0.26 0.38 -0.65 -0.55 8.34 7.78 2pu9B1 PHE 61 HA 0.01 0.05 0.45 -0.75 4.62 4.38 2pu9B1 PHE 61 HB2 -0.17 -0.00 0.07 -0.04 3.15 3.01 2pu9B1 PHE 61 HB3 0.12 0.03 0.04 -0.04 3.06 3.20 2pu9B1 PHE 61 HD2 -0.06 0.00 -0.06 -0.04 7.28 7.12 2pu9B1 PHE 61 HE2 -0.63 -0.02 -0.24 -0.04 7.38 6.45 2pu9B1 PHE 61 HZ -0.11 -0.07 -0.14 -0.04 7.32 6.96 2pu9B1 LYS 62 H -0.45 0.21 0.24 -0.55 8.42 7.86 2pu9B1 LYS 62 HA -0.12 0.35 1.05 -0.75 4.32 4.84 2pu9B1 LYS 62 HB2 -0.08 -0.05 0.04 -0.04 1.87 1.74 2pu9B1 LYS 62 HB3 -0.12 -0.03 -0.05 -0.04 1.79 1.55 2pu9B1 LYS 62 HG2 -0.05 -0.04 -0.18 -0.04 1.46 1.15 2pu9B1 LYS 62 HG3 -0.02 0.26 -0.49 -0.04 1.46 1.17 2pu9B1 LYS 62 HD2 -0.01 -0.02 -0.05 -0.04 1.69 1.57 2pu9B1 LYS 62 HD3 -0.04 -0.06 -0.11 -0.04 1.68 1.42 2pu9B1 LYS 62 HE2 -0.02 -0.04 -0.07 -0.04 2.99 2.82 2pu9B1 LYS 62 HE3 0.01 0.10 -0.03 -0.04 2.99 3.03 2pu9B1 ALA 63 H 0.06 0.57 0.32 -0.55 8.40 8.79 2pu9B1 ALA 63 HA 0.09 0.10 0.68 -0.75 4.34 4.46 2pu9B1 ALA 63 HB3 0.06 0.01 -0.05 -0.04 1.41 1.39 2pu9B1 HIS 64 H 0.01 0.11 0.15 -0.55 8.41 8.14 2pu9B1 HIS 64 HA 0.00 0.29 0.85 -0.75 4.63 5.01 2pu9B1 HIS 64 HB2 -0.12 -0.09 0.08 -0.04 3.26 3.09 2pu9B1 HIS 64 HB3 -0.04 0.30 0.02 -0.04 3.20 3.44 2pu9B1 HIS 64 HD2 0.01 0.13 -0.08 -0.04 6.97 6.98 2pu9B1 HIS 64 HE1 -0.03 0.02 -0.10 -0.04 7.75 7.60 2pu9B1 PHE 65 H 0.23 0.55 0.16 -0.55 8.34 8.73 2pu9B1 PHE 65 HA 0.08 0.14 0.87 -0.75 4.62 4.96 2pu9B1 PHE 65 HB2 0.05 0.02 -0.15 -0.04 3.15 3.02 2pu9B1 PHE 65 HB3 0.06 -0.01 -0.03 -0.04 3.06 3.04 2pu9B1 PHE 65 HD2 0.07 0.08 -0.15 -0.04 7.28 7.24 2pu9B1 PHE 65 HE2 0.19 -0.01 -0.14 -0.04 7.38 7.38 2pu9B1 PHE 65 HZ 0.29 -0.02 -0.17 -0.04 7.32 7.38 2pu9B1 ARG 66 H 0.21 0.13 0.16 -0.55 8.46 8.39 2pu9B1 ARG 66 HA 0.09 0.21 0.65 -0.75 4.34 4.54 2pu9B1 ARG 66 HB2 0.09 -0.07 0.10 -0.04 1.90 1.98 2pu9B1 ARG 66 HB3 0.06 -0.01 0.11 -0.04 1.80 1.93 2pu9B1 ARG 66 HG2 0.05 0.25 0.16 -0.04 1.67 2.09 2pu9B1 ARG 66 HG3 0.07 -0.07 0.08 -0.04 1.67 1.71 2pu9B1 ARG 66 HD2 0.04 0.04 0.04 -0.04 3.22 3.30 2pu9B1 ARG 66 HD3 0.05 -0.03 0.03 -0.04 3.22 3.23 2pu9B1 PRO 67 HA 0.04 0.09 0.38 -0.51 4.44 4.44 2pu9B1 PRO 67 HB2 0.03 0.01 0.06 -0.04 2.28 2.34 2pu9B1 PRO 67 HB3 0.02 0.09 0.08 -0.04 2.02 2.17 2pu9B1 PRO 67 HG2 0.03 0.08 0.08 -0.04 2.03 2.18 2pu9B1 PRO 67 HG3 0.04 0.06 0.05 -0.04 2.03 2.13 2pu9B1 PRO 67 HD2 0.05 0.10 0.22 -0.04 3.68 4.01 2pu9B1 PRO 67 HD3 0.06 0.16 0.24 -0.04 3.65 4.08 2pu9B1 ASP 68 H 0.04 0.08 -0.27 -0.55 8.40 7.70 2pu9B1 ASP 68 HA 0.02 0.21 0.50 -0.75 4.63 4.61 2pu9B1 ASP 68 HB2 0.02 0.03 0.12 -0.04 2.71 2.84 2pu9B1 ASP 68 HB3 0.02 0.01 0.06 -0.04 2.70 2.75 2pu9B1 GLU 69 H 0.07 0.45 -0.46 -0.55 8.60 8.12 2pu9B1 GLU 69 HA 0.05 0.16 0.73 -0.75 4.29 4.48 2pu9B1 GLU 69 HB2 0.23 0.07 0.04 -0.04 2.09 2.39 2pu9B1 GLU 69 HB3 0.20 -0.04 0.06 -0.04 1.99 2.16 2pu9B1 GLU 69 HG2 0.09 0.05 -0.07 -0.04 2.34 2.37 2pu9B1 GLU 69 HG3 0.10 -0.09 -0.09 -0.04 2.34 2.22 2pu9B1 VAL 70 H -0.01 0.38 -0.14 -0.55 8.24 7.92 2pu9B1 VAL 70 HA -0.11 0.15 1.02 -0.75 4.13 4.43 2pu9B1 VAL 70 HB -0.17 -0.04 -0.13 -0.04 2.12 1.74 2pu9B1 VAL 70 HG13 -0.50 -0.03 -0.33 -0.04 0.97 0.07 2pu9B1 VAL 70 HG23 -0.05 0.01 -0.14 -0.04 0.95 0.72 2pu9B1 THR 71 H -0.07 0.47 0.27 -0.55 8.28 8.40 2pu9B1 THR 71 HA -0.03 0.16 0.92 -0.75 4.39 4.68 2pu9B1 THR 71 HB -0.03 -0.02 0.06 -0.04 4.32 4.29 2pu9B1 THR 71 HG23 -0.02 0.05 -0.01 -0.04 1.22 1.20 2pu9B1 LEU 72 H -0.02 0.13 0.13 -0.55 8.37 8.06 2pu9B1 LEU 72 HA -0.04 0.17 0.50 -0.75 4.35 4.23 2pu9B1 LEU 72 HB2 -0.02 0.01 0.11 -0.04 1.64 1.70 2pu9B1 LEU 72 HB3 -0.02 -0.02 0.08 -0.04 1.64 1.64 2pu9B1 LEU 72 HG -0.02 -0.05 -0.19 -0.04 1.64 1.34 2pu9B1 LEU 72 HD13 -0.03 0.06 0.03 -0.04 0.93 0.95 2pu9B1 LEU 72 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.80 2pu9B1 ILE 73 H -0.03 0.66 0.28 -0.55 8.25 8.61 2pu9B1 ILE 73 HA -0.01 0.14 0.93 -0.75 4.18 4.48 2pu9B1 ILE 73 HB -0.02 0.00 0.03 -0.04 1.89 1.86 2pu9B1 ILE 73 HG12 -0.01 0.03 -0.12 -0.04 1.49 1.35 2pu9B1 ILE 73 HG13 -0.02 0.06 -0.28 -0.04 1.21 0.93 2pu9B1 ILE 73 HG23 -0.01 -0.00 -0.13 -0.04 0.93 0.75 2pu9B1 ILE 73 HD13 -0.01 -0.00 -0.20 -0.04 0.88 0.63 2pu9B1 GLU 74 H -0.01 0.19 -0.05 -0.55 8.60 8.18 2pu9B1 GLU 74 HA -0.01 0.04 0.15 -0.75 4.29 3.72 2pu9B1 GLU 74 HB2 -0.01 0.02 0.05 -0.04 2.09 2.11 2pu9B1 GLU 74 HB3 -0.01 0.01 0.02 -0.04 1.99 1.97 2pu9B1 GLU 74 HG2 -0.01 -0.08 -0.45 -0.04 2.34 1.77 2pu9B1 GLU 74 HG3 -0.01 0.12 -0.10 -0.04 2.34 2.31