============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 4 0.900 -5.685 17.577 7.392 -99.200 -91.000 PHE 5 1.000 -2.556 9.085 8.979 -99.200 -91.000 HIS 12 0.900 -7.425 6.906 -10.542 -99.200 -91.000 TYR 15 0.840 6.671 -0.979 -9.237 -99.200 -91.000 HIS 18 0.900 -5.108 -9.152 -3.557 -99.200 -91.000 TYR 24 0.840 2.367 12.901 -3.516 -99.200 -91.000 TYR 31 0.840 4.643 10.025 -5.107 -99.200 -91.000 TYR 39 0.840 -1.171 -11.231 0.465 -99.200 -91.000 TYR 46 0.840 5.641 -12.973 -6.595 -99.200 -91.000 TRP 51 1.040 2.186 -16.230 7.062 -99.200 -91.000 TRP6 51 1.020 0.494 -15.205 8.324 -99.200 -91.000 TRP 52 1.040 -1.681 -16.485 5.202 -99.200 -91.000 TRP6 52 1.020 -3.269 -15.482 6.605 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p9jA12 VAL 1 HA -0.07 -0.11 0.08 -0.75 4.13 3.28 1p9jA12 VAL 1 HB -0.04 0.01 0.03 -0.04 2.12 2.08 1p9jA12 VAL 1 HG13 -0.03 -0.01 -0.14 -0.04 0.97 0.75 1p9jA12 VAL 1 HG23 -0.05 0.02 0.04 -0.04 0.95 0.92 1p9jA12 VAL 2 H -0.09 0.30 0.18 -0.55 8.24 8.09 1p9jA12 VAL 2 HA -0.08 0.18 0.65 -0.75 4.13 4.12 1p9jA12 VAL 2 HB -0.13 0.09 -0.15 -0.04 2.12 1.89 1p9jA12 VAL 2 HG13 -0.14 -0.03 -0.04 -0.04 0.97 0.72 1p9jA12 VAL 2 HG23 -0.23 -0.02 0.09 -0.04 0.95 0.75 1p9jA12 SER 3 H -0.00 0.18 0.09 -0.55 8.46 8.18 1p9jA12 SER 3 HA -0.04 0.22 0.79 -0.75 4.49 4.71 1p9jA12 SER 3 HB2 0.05 0.01 0.19 -0.04 3.95 4.16 1p9jA12 SER 3 HB3 0.01 0.04 -0.00 -0.04 3.93 3.94 1p9jA12 HIS 4 H 0.01 0.10 -0.14 -0.55 8.41 7.83 1p9jA12 HIS 4 HA 0.02 0.18 0.91 -0.75 4.63 4.98 1p9jA12 HIS 4 HB2 -0.07 -0.07 -0.01 -0.04 3.26 3.08 1p9jA12 HIS 4 HB3 -0.01 0.15 -0.00 -0.04 3.20 3.29 1p9jA12 HIS 4 HD2 -0.02 -0.09 -0.42 -0.04 6.97 6.40 1p9jA12 HIS 4 HE1 -0.01 0.01 0.00 -0.04 7.75 7.71 1p9jA12 PHE 5 H 0.21 0.19 0.15 -0.55 8.34 8.34 1p9jA12 PHE 5 HA 0.01 0.14 0.82 -0.75 4.62 4.83 1p9jA12 PHE 5 HB2 -0.01 -0.01 0.08 -0.04 3.15 3.17 1p9jA12 PHE 5 HB3 -0.00 0.01 -0.07 -0.04 3.06 2.96 1p9jA12 PHE 5 HD2 -0.00 -0.00 -0.07 -0.04 7.28 7.16 1p9jA12 PHE 5 HE2 0.00 0.01 -0.07 -0.04 7.38 7.28 1p9jA12 PHE 5 HZ 0.00 0.00 -0.05 -0.04 7.32 7.23 1p9jA12 ASN 6 H 0.08 0.25 0.08 -0.55 8.53 8.40 1p9jA12 ASN 6 HA 0.06 0.09 0.66 -0.75 4.76 4.82 1p9jA12 ASN 6 HB2 -0.05 -0.03 0.01 -0.04 2.88 2.77 1p9jA12 ASN 6 HB3 -0.01 0.09 -0.11 -0.04 2.79 2.72 1p9jA12 ASN 6 HD21 0.03 0.05 0.15 -0.04 7.03 7.21 1p9jA12 ASN 6 HD22 0.04 -0.05 0.03 -0.04 7.74 7.72 1p9jA12 ASP 7 H 0.05 0.16 0.11 -0.55 8.40 8.18 1p9jA12 ASP 7 HA 0.05 0.31 0.86 -0.75 4.63 5.09 1p9jA12 ASP 7 HB2 0.03 -0.02 0.10 -0.04 2.71 2.78 1p9jA12 ASP 7 HB3 0.02 -0.02 0.10 -0.04 2.70 2.76 1p9jA12 CYS 8 H 0.04 0.35 0.16 -0.55 8.50 8.50 1p9jA12 CYS 8 HA 0.03 0.01 0.27 -0.75 4.58 4.14 1p9jA12 CYS 8 HB2 0.02 0.01 0.12 -0.04 2.97 3.08 1p9jA12 CYS 8 HB3 0.03 -0.02 -0.09 -0.04 2.97 2.85 1p9jA12 PRO 9 HA -0.03 0.17 0.43 -0.51 4.44 4.50 1p9jA12 PRO 9 HB2 -0.01 0.02 0.04 -0.04 2.28 2.29 1p9jA12 PRO 9 HB3 -0.00 0.08 0.09 -0.04 2.02 2.14 1p9jA12 PRO 9 HG2 -0.00 -0.11 0.20 -0.04 2.03 2.07 1p9jA12 PRO 9 HG3 -0.00 0.07 0.14 -0.04 2.03 2.19 1p9jA12 PRO 9 HD2 0.01 -0.01 0.23 -0.04 3.68 3.87 1p9jA12 PRO 9 HD3 -0.00 0.32 0.29 -0.04 3.65 4.22 1p9jA12 LEU 10 H -0.02 0.07 0.15 -0.55 8.37 8.02 1p9jA12 LEU 10 HA -0.03 0.12 0.52 -0.75 4.35 4.22 1p9jA12 LEU 10 HB2 0.02 0.02 0.06 -0.04 1.64 1.70 1p9jA12 LEU 10 HB3 0.01 -0.01 0.11 -0.04 1.64 1.71 1p9jA12 LEU 10 HG 0.03 0.03 -0.13 -0.04 1.64 1.53 1p9jA12 LEU 10 HD13 0.03 0.01 -0.01 -0.04 0.93 0.92 1p9jA12 LEU 10 HD23 0.04 -0.03 0.08 -0.04 0.89 0.94 1p9jA12 SER 11 H -0.03 -0.05 -0.16 -0.55 8.46 7.67 1p9jA12 SER 11 HA -0.01 0.10 0.54 -0.75 4.49 4.37 1p9jA12 SER 11 HB2 0.05 -0.03 0.01 -0.04 3.95 3.94 1p9jA12 SER 11 HB3 0.03 -0.05 -0.11 -0.04 3.93 3.77 1p9jA12 HIS 12 H 0.07 0.16 0.15 -0.55 8.41 8.24 1p9jA12 HIS 12 HA 0.03 0.19 0.85 -0.75 4.63 4.96 1p9jA12 HIS 12 HB2 0.02 -0.03 0.06 -0.04 3.26 3.27 1p9jA12 HIS 12 HB3 0.02 0.02 0.09 -0.04 3.20 3.29 1p9jA12 HIS 12 HD2 0.02 -0.06 0.04 -0.04 6.97 6.93 1p9jA12 HIS 12 HE1 0.02 -0.01 -0.03 -0.04 7.75 7.69 1p9jA12 ASP 13 H 0.12 0.15 0.13 -0.55 8.40 8.26 1p9jA12 ASP 13 HA 0.07 0.04 0.46 -0.75 4.63 4.46 1p9jA12 ASP 13 HB2 0.06 0.05 0.08 -0.04 2.71 2.87 1p9jA12 ASP 13 HB3 0.05 0.07 0.03 -0.04 2.70 2.82 1p9jA12 GLY 14 H 0.07 -0.09 0.15 -0.55 8.43 8.02 1p9jA12 GLY 14 HA2 0.05 0.17 0.71 -0.51 4.01 4.44 1p9jA12 GLY 14 HA3 0.07 0.04 0.22 -0.51 4.01 3.83 1p9jA12 TYR 15 H 0.16 0.06 0.17 -0.55 8.29 8.13 1p9jA12 TYR 15 HA -0.00 0.19 0.56 -0.75 4.56 4.55 1p9jA12 TYR 15 HB2 -0.02 0.01 0.07 -0.04 3.06 3.07 1p9jA12 TYR 15 HB3 -0.01 -0.01 0.04 -0.04 2.98 2.95 1p9jA12 TYR 15 HD2 -0.01 0.02 -0.04 -0.04 7.15 7.08 1p9jA12 TYR 15 HE2 -0.00 0.01 -0.02 -0.04 6.85 6.79 1p9jA12 CYS 16 H 0.06 -0.10 -0.02 -0.55 8.50 7.89 1p9jA12 CYS 16 HA -0.11 0.18 0.80 -0.75 4.58 4.70 1p9jA12 CYS 16 HB2 0.04 -0.06 0.00 -0.04 2.97 2.91 1p9jA12 CYS 16 HB3 0.02 -0.06 -0.05 -0.04 2.97 2.85 1p9jA12 LEU 17 H -0.07 0.41 0.14 -0.55 8.37 8.31 1p9jA12 LEU 17 HA -0.02 0.11 0.82 -0.75 4.35 4.51 1p9jA12 LEU 17 HB2 -0.08 0.11 -0.03 -0.04 1.64 1.60 1p9jA12 LEU 17 HB3 -0.01 -0.01 -0.01 -0.04 1.64 1.57 1p9jA12 LEU 17 HG -0.02 -0.02 -0.03 -0.04 1.64 1.53 1p9jA12 LEU 17 HD13 -0.09 0.01 -0.37 -0.04 0.93 0.45 1p9jA12 LEU 17 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.76 1p9jA12 HIS 18 H 0.03 0.12 0.11 -0.55 8.41 8.12 1p9jA12 HIS 18 HA -0.05 -0.00 0.33 -0.75 4.63 4.15 1p9jA12 HIS 18 HB2 -0.07 -0.02 -0.04 -0.04 3.26 3.09 1p9jA12 HIS 18 HB3 -0.15 0.14 0.09 -0.04 3.20 3.23 1p9jA12 HIS 18 HD2 -0.02 -0.03 0.03 -0.04 6.97 6.91 1p9jA12 HIS 18 HE1 -0.06 -0.01 -0.00 -0.04 7.75 7.63 1p9jA12 ASP 19 H -0.07 0.01 -0.13 -0.55 8.40 7.67 1p9jA12 ASP 19 HA -0.04 -0.02 0.27 -0.75 4.63 4.08 1p9jA12 ASP 19 HB2 -0.14 0.13 -0.00 -0.04 2.71 2.66 1p9jA12 ASP 19 HB3 -0.06 0.01 0.09 -0.04 2.70 2.70 1p9jA12 GLY 20 H -0.01 -0.02 -0.23 -0.55 8.43 7.62 1p9jA12 GLY 20 HA2 -0.00 0.19 0.48 -0.51 4.01 4.17 1p9jA12 GLY 20 HA3 0.01 -0.07 0.12 -0.51 4.01 3.55 1p9jA12 VAL 21 H 0.02 0.67 0.30 -0.55 8.24 8.68 1p9jA12 VAL 21 HA 0.03 0.10 0.75 -0.75 4.13 4.25 1p9jA12 VAL 21 HB 0.04 -0.05 0.23 -0.04 2.12 2.30 1p9jA12 VAL 21 HG13 0.04 -0.00 -0.12 -0.04 0.97 0.85 1p9jA12 VAL 21 HG23 0.02 0.03 0.00 -0.04 0.95 0.96 1p9jA12 CYS 22 H 0.04 0.24 0.21 -0.55 8.50 8.44 1p9jA12 CYS 22 HA 0.08 0.13 0.71 -0.75 4.58 4.76 1p9jA12 CYS 22 HB2 0.06 0.01 0.04 -0.04 2.97 3.04 1p9jA12 CYS 22 HB3 0.05 -0.02 0.23 -0.04 2.97 3.20 1p9jA12 MET 23 H 0.10 0.78 0.35 -0.55 8.47 9.15 1p9jA12 MET 23 HA 0.06 0.26 0.91 -0.75 4.52 4.99 1p9jA12 MET 23 HB2 0.08 0.01 0.16 -0.04 2.15 2.35 1p9jA12 MET 23 HB3 0.05 -0.03 0.02 -0.04 2.03 2.03 1p9jA12 MET 23 HG2 0.11 0.18 -0.04 -0.04 2.63 2.84 1p9jA12 MET 23 HG3 0.09 -0.05 -0.37 -0.04 2.56 2.19 1p9jA12 MET 23 HE3 0.14 -0.01 -0.10 -0.04 2.10 2.08 1p9jA12 TYR 24 H 0.08 0.24 -0.03 -0.55 8.29 8.03 1p9jA12 TYR 24 HA -0.22 0.23 0.95 -0.75 4.56 4.77 1p9jA12 TYR 24 HB2 -0.30 -0.02 -0.02 -0.04 3.06 2.67 1p9jA12 TYR 24 HB3 -0.16 -0.04 0.06 -0.04 2.98 2.80 1p9jA12 TYR 24 HD2 -0.48 0.04 -0.28 -0.04 7.15 6.39 1p9jA12 TYR 24 HE2 -0.22 0.06 -0.26 -0.04 6.85 6.39 1p9jA12 ILE 25 H -0.14 0.65 0.12 -0.55 8.25 8.33 1p9jA12 ILE 25 HA -0.30 0.12 0.76 -0.75 4.18 4.01 1p9jA12 ILE 25 HB -0.13 -0.05 0.17 -0.04 1.89 1.83 1p9jA12 ILE 25 HG12 -0.13 0.02 -0.20 -0.04 1.49 1.14 1p9jA12 ILE 25 HG13 -0.07 0.14 -0.08 -0.04 1.21 1.16 1p9jA12 ILE 25 HG23 -0.18 -0.03 -0.02 -0.04 0.93 0.66 1p9jA12 ILE 25 HD13 -0.13 0.02 -0.01 -0.04 0.88 0.71 1p9jA12 GLU 26 H -0.49 0.24 0.09 -0.55 8.60 7.90 1p9jA12 GLU 26 HA -0.57 0.11 0.22 -0.75 4.29 3.30 1p9jA12 GLU 26 HB2 -0.47 0.03 0.06 -0.04 2.09 1.66 1p9jA12 GLU 26 HB3 -0.25 -0.03 0.09 -0.04 1.99 1.77 1p9jA12 GLU 26 HG2 -0.11 0.05 -0.14 -0.04 2.34 2.11 1p9jA12 GLU 26 HG3 -0.09 0.01 0.01 -0.04 2.34 2.23 1p9jA12 ALA 27 H -0.20 0.03 -0.12 -0.55 8.40 7.56 1p9jA12 ALA 27 HA -0.09 0.13 0.35 -0.75 4.34 3.97 1p9jA12 ALA 27 HB3 -0.12 0.03 -0.08 -0.04 1.41 1.20 1p9jA12 LEU 28 H -0.12 -0.00 -0.23 -0.55 8.37 7.47 1p9jA12 LEU 28 HA -0.04 0.21 0.60 -0.75 4.35 4.36 1p9jA12 LEU 28 HB2 -0.07 -0.04 0.08 -0.04 1.64 1.57 1p9jA12 LEU 28 HB3 -0.03 0.01 0.10 -0.04 1.64 1.68 1p9jA12 LEU 28 HG -0.05 0.12 -0.01 -0.04 1.64 1.66 1p9jA12 LEU 28 HD13 -0.10 -0.04 0.02 -0.04 0.93 0.77 1p9jA12 LEU 28 HD23 -0.04 0.00 0.03 -0.04 0.89 0.84 1p9jA12 ASP 29 H -0.08 0.24 -0.30 -0.55 8.40 7.71 1p9jA12 ASP 29 HA 0.05 0.06 0.23 -0.75 4.63 4.22 1p9jA12 ASP 29 HB2 0.01 0.08 -0.26 -0.04 2.71 2.51 1p9jA12 ASP 29 HB3 0.03 0.14 0.06 -0.04 2.70 2.89 1p9jA12 LYS 30 H 0.02 0.10 -0.17 -0.55 8.42 7.80 1p9jA12 LYS 30 HA 0.20 0.15 0.87 -0.75 4.32 4.79 1p9jA12 LYS 30 HB2 0.06 -0.03 -0.06 -0.04 1.87 1.80 1p9jA12 LYS 30 HB3 0.11 0.01 0.04 -0.04 1.79 1.91 1p9jA12 LYS 30 HG2 0.04 0.19 -0.20 -0.04 1.46 1.45 1p9jA12 LYS 30 HG3 0.04 -0.02 -0.05 -0.04 1.46 1.39 1p9jA12 LYS 30 HD2 0.07 -0.05 -0.04 -0.04 1.69 1.63 1p9jA12 LYS 30 HD3 0.11 0.18 -0.39 -0.04 1.68 1.53 1p9jA12 LYS 30 HE2 0.04 0.21 0.03 -0.04 2.99 3.22 1p9jA12 LYS 30 HE3 0.03 -0.05 -0.01 -0.04 2.99 2.92 1p9jA12 TYR 31 H 0.35 0.18 0.20 -0.55 8.29 8.47 1p9jA12 TYR 31 HA 0.17 0.11 0.86 -0.75 4.56 4.96 1p9jA12 TYR 31 HB2 0.00 -0.00 0.09 -0.04 3.06 3.11 1p9jA12 TYR 31 HB3 0.02 -0.03 -0.12 -0.04 2.98 2.82 1p9jA12 TYR 31 HD2 -0.06 -0.00 -0.03 -0.04 7.15 7.02 1p9jA12 TYR 31 HE2 -0.33 0.03 -0.06 -0.04 6.85 6.45 1p9jA12 ALA 32 H 0.17 0.56 0.25 -0.55 8.40 8.83 1p9jA12 ALA 32 HA 0.13 0.02 0.18 -0.75 4.34 3.91 1p9jA12 ALA 32 HB3 0.08 0.05 0.06 -0.04 1.41 1.56 1p9jA12 CYS 33 H 0.09 0.20 0.16 -0.55 8.50 8.40 1p9jA12 CYS 33 HA 0.07 0.34 0.91 -0.75 4.58 5.14 1p9jA12 CYS 33 HB2 0.07 -0.09 -0.02 -0.04 2.97 2.89 1p9jA12 CYS 33 HB3 0.06 0.02 0.01 -0.04 2.97 3.02 1p9jA12 ASN 34 H 0.05 0.55 0.28 -0.55 8.53 8.87 1p9jA12 ASN 34 HA 0.04 0.13 0.79 -0.75 4.76 4.97 1p9jA12 ASN 34 HB2 0.05 0.01 -0.01 -0.04 2.88 2.89 1p9jA12 ASN 34 HB3 0.05 -0.02 0.11 -0.04 2.79 2.88 1p9jA12 ASN 34 HD21 0.04 -0.06 -0.06 -0.04 7.03 6.91 1p9jA12 ASN 34 HD22 0.04 0.01 -0.03 -0.04 7.74 7.71 1p9jA12 CYS 35 H 0.04 0.19 0.13 -0.55 8.50 8.31 1p9jA12 CYS 35 HA 0.01 0.17 0.84 -0.75 4.58 4.84 1p9jA12 CYS 35 HB2 -0.01 0.04 0.11 -0.04 2.97 3.07 1p9jA12 CYS 35 HB3 0.01 -0.05 -0.19 -0.04 2.97 2.70 1p9jA12 VAL 36 H -0.03 0.18 0.12 -0.55 8.24 7.96 1p9jA12 VAL 36 HA 0.10 0.07 0.55 -0.75 4.13 4.10 1p9jA12 VAL 36 HB -0.07 0.04 -0.01 -0.04 2.12 2.04 1p9jA12 VAL 36 HG13 0.28 0.05 0.07 -0.04 0.97 1.32 1p9jA12 VAL 36 HG23 -0.05 0.02 0.04 -0.04 0.95 0.92 1p9jA12 VAL 37 H 0.22 0.12 0.17 -0.55 8.24 8.20 1p9jA12 VAL 37 HA 0.12 0.06 0.68 -0.75 4.13 4.24 1p9jA12 VAL 37 HB 0.04 0.03 0.13 -0.04 2.12 2.29 1p9jA12 VAL 37 HG13 0.23 0.01 0.07 -0.04 0.97 1.24 1p9jA12 VAL 37 HG23 -0.27 -0.00 -0.02 -0.04 0.95 0.62 1p9jA12 GLY 38 H 0.11 0.15 0.17 -0.55 8.43 8.32 1p9jA12 GLY 38 HA2 0.29 -0.03 0.31 -0.51 4.01 4.08 1p9jA12 GLY 38 HA3 0.72 0.14 0.61 -0.51 4.01 4.97 1p9jA12 TYR 39 H 0.31 0.24 -0.10 -0.55 8.29 8.18 1p9jA12 TYR 39 HA 0.14 0.26 0.92 -0.75 4.56 5.12 1p9jA12 TYR 39 HB2 0.09 0.07 -0.01 -0.04 3.06 3.17 1p9jA12 TYR 39 HB3 0.03 0.20 -0.15 -0.04 2.98 3.02 1p9jA12 TYR 39 HD2 0.09 0.07 -0.50 -0.04 7.15 6.77 1p9jA12 TYR 39 HE2 0.01 -0.00 -0.09 -0.04 6.85 6.73 1p9jA12 ILE 40 H 0.15 0.69 0.19 -0.55 8.25 8.73 1p9jA12 ILE 40 HA 0.11 0.24 0.82 -0.75 4.18 4.60 1p9jA12 ILE 40 HB 0.12 -0.10 0.10 -0.04 1.89 1.96 1p9jA12 ILE 40 HG12 0.14 0.09 -0.11 -0.04 1.49 1.57 1p9jA12 ILE 40 HG13 0.25 -0.06 -0.16 -0.04 1.21 1.20 1p9jA12 ILE 40 HG23 0.08 0.01 -0.20 -0.04 0.93 0.78 1p9jA12 ILE 40 HD13 0.09 -0.00 -0.09 -0.04 0.88 0.83 1p9jA12 GLY 41 H 0.12 0.16 0.12 -0.55 8.43 8.28 1p9jA12 GLY 41 HA2 0.14 0.08 0.42 -0.51 4.01 4.14 1p9jA12 GLY 41 HA3 0.07 0.06 0.82 -0.51 4.01 4.46 1p9jA12 GLU 42 H 0.04 0.17 0.16 -0.55 8.60 8.42 1p9jA12 GLU 42 HA 0.03 0.14 0.36 -0.75 4.29 4.07 1p9jA12 GLU 42 HB2 0.06 0.08 0.10 -0.04 2.09 2.29 1p9jA12 GLU 42 HB3 0.06 0.00 0.14 -0.04 1.99 2.15 1p9jA12 GLU 42 HG2 -0.09 0.08 -0.08 -0.04 2.34 2.21 1p9jA12 GLU 42 HG3 0.11 0.06 0.02 -0.04 2.34 2.49 1p9jA12 ARG 43 H -0.12 0.01 -0.11 -0.55 8.46 7.69 1p9jA12 ARG 43 HA -0.12 0.22 0.74 -0.75 4.34 4.42 1p9jA12 ARG 43 HB2 -0.28 0.03 0.30 -0.04 1.90 1.91 1p9jA12 ARG 43 HB3 -0.56 0.03 0.03 -0.04 1.80 1.27 1p9jA12 ARG 43 HG2 -0.23 -0.16 0.03 -0.04 1.67 1.27 1p9jA12 ARG 43 HG3 -0.22 -0.03 -0.06 -0.04 1.67 1.32 1p9jA12 ARG 43 HD2 -0.45 0.27 0.07 -0.04 3.22 3.07 1p9jA12 ARG 43 HD3 -0.66 -0.05 0.04 -0.04 3.22 2.51 1p9jA12 CYS 44 H -0.04 0.29 -0.84 -0.55 8.50 7.36 1p9jA12 CYS 44 HA 0.04 0.13 -0.20 -0.75 4.58 3.79 1p9jA12 CYS 44 HB2 -0.00 0.09 -0.13 -0.04 2.97 2.89 1p9jA12 CYS 44 HB3 0.10 0.02 -0.03 -0.04 2.97 3.02 1p9jA12 GLN 45 H -0.26 -0.06 -0.16 -0.55 8.47 7.44 1p9jA12 GLN 45 HA -0.12 0.15 0.33 -0.75 4.36 3.97 1p9jA12 GLN 45 HB2 -0.40 -0.09 -0.05 -0.04 2.15 1.57 1p9jA12 GLN 45 HB3 -1.06 -0.03 0.00 -0.04 2.02 0.89 1p9jA12 GLN 45 HG2 -0.14 0.01 -0.02 -0.04 2.40 2.21 1p9jA12 GLN 45 HG3 -0.13 0.01 -0.06 -0.04 2.39 2.17 1p9jA12 GLN 45 HE21 -0.23 -0.05 -0.04 -0.04 6.97 6.61 1p9jA12 GLN 45 HE22 -0.06 0.01 -0.02 -0.04 7.69 7.57 1p9jA12 TYR 46 H -0.35 0.31 0.10 -0.55 8.29 7.80 1p9jA12 TYR 46 HA 0.03 0.11 0.40 -0.75 4.56 4.34 1p9jA12 TYR 46 HB2 0.03 -0.08 -0.07 -0.04 3.06 2.91 1p9jA12 TYR 46 HB3 0.01 0.04 -0.01 -0.04 2.98 2.98 1p9jA12 TYR 46 HD2 0.02 0.02 -0.14 -0.04 7.15 7.01 1p9jA12 TYR 46 HE2 0.02 -0.02 -0.00 -0.04 6.85 6.81 1p9jA12 ARG 47 H 0.08 0.15 0.19 -0.55 8.46 8.33 1p9jA12 ARG 47 HA -0.36 0.27 0.87 -0.75 4.34 4.37 1p9jA12 ARG 47 HB2 -0.21 -0.03 -0.02 -0.04 1.90 1.60 1p9jA12 ARG 47 HB3 -0.43 0.09 0.03 -0.04 1.80 1.45 1p9jA12 ARG 47 HG2 -0.02 -0.08 0.19 -0.04 1.67 1.73 1p9jA12 ARG 47 HG3 -0.08 0.01 0.06 -0.04 1.67 1.62 1p9jA12 ARG 47 HD2 0.04 0.04 0.02 -0.04 3.22 3.29 1p9jA12 ARG 47 HD3 0.06 0.11 0.11 -0.04 3.22 3.47 1p9jA12 ASP 48 H 0.01 0.78 0.28 -0.55 8.40 8.91 1p9jA12 ASP 48 HA 0.08 0.08 0.68 -0.75 4.63 4.71 1p9jA12 ASP 48 HB2 0.12 0.01 -0.02 -0.04 2.71 2.78 1p9jA12 ASP 48 HB3 0.27 0.02 0.19 -0.04 2.70 3.14 1p9jA12 LEU 49 H 0.04 0.35 0.15 -0.55 8.37 8.36 1p9jA12 LEU 49 HA 0.11 0.10 0.24 -0.75 4.35 4.05 1p9jA12 LEU 49 HB2 -0.01 0.03 0.08 -0.04 1.64 1.69 1p9jA12 LEU 49 HB3 -0.04 0.02 0.12 -0.04 1.64 1.70 1p9jA12 LEU 49 HG -0.05 0.12 -0.15 -0.04 1.64 1.52 1p9jA12 LEU 49 HD13 -0.08 0.00 0.01 -0.04 0.93 0.82 1p9jA12 LEU 49 HD23 -0.24 0.01 -0.12 -0.04 0.89 0.50 1p9jA12 LYS 50 H 0.10 0.08 -0.45 -0.55 8.42 7.60 1p9jA12 LYS 50 HA 0.05 0.15 0.41 -0.75 4.32 4.17 1p9jA12 LYS 50 HB2 0.13 -0.04 0.03 -0.04 1.87 1.95 1p9jA12 LYS 50 HB3 0.08 0.06 -0.04 -0.04 1.79 1.86 1p9jA12 LYS 50 HG2 0.05 0.04 -0.00 -0.04 1.46 1.50 1p9jA12 LYS 50 HG3 0.04 0.03 -0.02 -0.04 1.46 1.48 1p9jA12 LYS 50 HD2 0.06 -0.11 -0.01 -0.04 1.69 1.59 1p9jA12 LYS 50 HD3 0.07 0.01 -0.01 -0.04 1.68 1.71 1p9jA12 LYS 50 HE2 0.03 0.03 -0.01 -0.04 2.99 3.00 1p9jA12 LYS 50 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 1p9jA12 TRP 51 H 0.25 0.14 -0.07 -0.55 7.97 7.74 1p9jA12 TRP 51 HA -0.05 0.14 0.44 -0.75 4.62 4.39 1p9jA12 TRP 51 HB2 -0.18 0.04 0.03 -0.04 3.23 3.08 1p9jA12 TRP 51 HB3 -0.12 -0.03 0.04 -0.04 3.23 3.08 1p9jA12 TRP 51 HD1 -0.12 -0.05 0.10 -0.04 7.22 7.11 1p9jA12 TRP 51 HE1 -0.22 0.02 0.14 -0.04 10.20 10.09 1p9jA12 TRP 51 HE3 -0.40 0.02 -0.18 -0.04 7.59 6.99 1p9jA12 TRP 51 HZ2 -0.55 0.13 -0.22 -0.04 7.44 6.75 1p9jA12 TRP 51 HZ3 -0.62 0.01 -0.06 -0.04 7.13 6.42 1p9jA12 TRP 51 HH2 -0.94 0.00 -0.06 -0.04 7.19 6.15 1p9jA12 TRP 52 H -0.68 0.04 -0.27 -0.55 7.97 6.51 1p9jA12 TRP 52 HA -0.71 0.07 0.40 -0.75 4.62 3.63 1p9jA12 TRP 52 HB2 -0.48 0.02 0.02 -0.04 3.23 2.76 1p9jA12 TRP 52 HB3 -0.41 0.01 -0.02 -0.04 3.23 2.76 1p9jA12 TRP 52 HD1 -0.64 0.05 -0.11 -0.04 7.22 6.48 1p9jA12 TRP 52 HE1 -0.19 0.07 0.01 -0.04 10.20 10.05 1p9jA12 TRP 52 HE3 -0.43 0.03 0.06 -0.04 7.59 7.22 1p9jA12 TRP 52 HZ2 0.17 0.07 0.00 -0.04 7.44 7.64 1p9jA12 TRP 52 HZ3 -0.10 -0.01 0.01 -0.04 7.13 6.99 1p9jA12 TRP 52 HH2 0.08 -0.02 -0.00 -0.04 7.19 7.21 1p9jA12 GLU 53 H 0.01 0.29 -0.50 -0.55 8.60 7.85 1p9jA12 GLU 53 HA 0.03 0.14 0.86 -0.75 4.29 4.57 1p9jA12 GLU 53 HB2 -0.01 -0.04 -0.01 -0.04 2.09 1.99 1p9jA12 GLU 53 HB3 0.01 0.03 0.18 -0.04 1.99 2.17 1p9jA12 GLU 53 HG2 -0.01 -0.05 0.03 -0.04 2.34 2.28 1p9jA12 GLU 53 HG3 0.01 -0.01 -0.03 -0.04 2.34 2.26 1p9jA12 LEU 54 H 0.04 0.45 -0.31 -0.55 8.37 8.00 1p9jA12 LEU 54 HA 0.03 0.11 0.43 -0.75 4.35 4.16 1p9jA12 LEU 54 HB2 0.06 0.21 -0.30 -0.04 1.64 1.57 1p9jA12 LEU 54 HB3 0.08 0.07 0.03 -0.04 1.64 1.77 1p9jA12 LEU 54 HG 0.04 0.01 0.08 -0.04 1.64 1.73 1p9jA12 LEU 54 HD13 0.06 -0.00 -0.04 -0.04 0.93 0.91 1p9jA12 LEU 54 HD23 0.04 -0.02 0.03 -0.04 0.89 0.90