============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 11 0.900 -1.408 -0.258 9.917 -99.200 -91.000 PHE 54 1.000 -7.785 4.618 -6.584 -99.200 -91.000 TRP 56 1.040 -5.437 1.647 -6.408 -99.200 -91.000 TRP6 56 1.020 -4.708 -0.017 -7.971 -99.200 -91.000 HIS 57 0.900 2.483 5.120 -1.704 -99.200 -91.000 HIS 58 0.900 2.756 1.719 -6.988 -99.200 -91.000 PHE 60 1.000 5.772 -0.480 -8.528 -99.200 -91.000 PHE 69 1.000 -4.840 10.945 -4.308 -99.200 -91.000 PHE 70 1.000 -0.589 5.578 4.253 -99.200 -91.000 HIS 71 0.900 -7.812 4.824 3.980 -99.200 -91.000 PHE 77 1.000 -19.628 9.275 14.800 -99.200 -91.000 PHE 78 1.000 -21.262 15.225 10.436 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jorA9 MET 1 HA -0.08 0.01 0.16 -0.75 4.52 3.86 2jorA9 MET 1 HB2 -0.08 0.04 0.04 -0.04 2.15 2.11 2jorA9 MET 1 HB3 -0.04 -0.08 -0.01 -0.04 2.03 1.86 2jorA9 MET 1 HG2 -0.03 0.00 -0.13 -0.04 2.63 2.43 2jorA9 MET 1 HG3 -0.06 0.01 0.04 -0.04 2.56 2.51 2jorA9 MET 1 HE3 -0.00 0.00 -0.01 -0.04 2.10 2.04 2jorA9 ILE 2 H -0.03 -0.01 0.12 -0.55 8.25 7.77 2jorA9 ILE 2 HA -0.02 0.12 0.42 -0.75 4.18 3.94 2jorA9 ILE 2 HB -0.02 0.18 -0.13 -0.04 1.89 1.88 2jorA9 ILE 2 HG12 -0.01 -0.03 -0.04 -0.04 1.49 1.36 2jorA9 ILE 2 HG13 -0.01 0.01 -0.20 -0.04 1.21 0.96 2jorA9 ILE 2 HG23 -0.02 -0.02 -0.13 -0.04 0.93 0.73 2jorA9 ILE 2 HD13 -0.01 0.02 0.07 -0.04 0.88 0.92 2jorA9 ASP 3 H -0.02 0.03 0.16 -0.55 8.40 8.02 2jorA9 ASP 3 HA -0.01 0.13 0.45 -0.75 4.63 4.43 2jorA9 ASP 3 HB2 -0.02 -0.01 0.05 -0.04 2.71 2.68 2jorA9 ASP 3 HB3 -0.02 0.01 0.09 -0.04 2.70 2.75 2jorA9 ASN 4 H -0.03 -0.12 -0.50 -0.55 8.53 7.34 2jorA9 ASN 4 HA -0.02 0.02 0.33 -0.75 4.76 4.34 2jorA9 ASN 4 HB2 -0.03 0.04 -0.03 -0.04 2.88 2.82 2jorA9 ASN 4 HB3 -0.03 0.06 -0.02 -0.04 2.79 2.75 2jorA9 ASN 4 HD21 -0.02 0.10 -0.52 -0.04 7.03 6.54 2jorA9 ASN 4 HD22 -0.02 -0.32 -0.61 -0.04 7.74 6.75 2jorA9 GLU 5 H -0.02 0.08 0.14 -0.55 8.60 8.26 2jorA9 GLU 5 HA -0.01 0.15 0.44 -0.75 4.29 4.11 2jorA9 GLU 5 HB2 -0.01 -0.12 0.14 -0.04 2.09 2.06 2jorA9 GLU 5 HB3 -0.01 0.03 0.04 -0.04 1.99 2.00 2jorA9 GLU 5 HG2 -0.01 -0.03 0.12 -0.04 2.34 2.38 2jorA9 GLU 5 HG3 -0.01 -0.01 0.05 -0.04 2.34 2.33 2jorA9 LYS 6 H -0.02 -0.25 0.00 -0.55 8.42 7.60 2jorA9 LYS 6 HA -0.01 0.18 0.35 -0.75 4.32 4.08 2jorA9 LYS 6 HB2 -0.01 -0.03 0.05 -0.04 1.87 1.84 2jorA9 LYS 6 HB3 -0.01 0.18 -0.04 -0.04 1.79 1.87 2jorA9 LYS 6 HG2 -0.01 -0.10 -0.32 -0.04 1.46 0.98 2jorA9 LYS 6 HG3 -0.01 -0.01 -0.19 -0.04 1.46 1.21 2jorA9 LYS 6 HD2 -0.01 -0.01 -0.09 -0.04 1.69 1.55 2jorA9 LYS 6 HD3 -0.01 0.05 -0.09 -0.04 1.68 1.59 2jorA9 LYS 6 HE2 -0.01 0.00 -0.05 -0.04 2.99 2.89 2jorA9 LYS 6 HE3 -0.01 0.00 -0.07 -0.04 2.99 2.87 2jorA9 VAL 7 H -0.02 -0.19 0.10 -0.55 8.24 7.58 2jorA9 VAL 7 HA -0.02 0.19 0.77 -0.75 4.13 4.32 2jorA9 VAL 7 HB -0.01 -0.04 -0.03 -0.04 2.12 1.99 2jorA9 VAL 7 HG13 -0.01 0.01 -0.24 -0.04 0.97 0.69 2jorA9 VAL 7 HG23 -0.02 -0.01 -0.05 -0.04 0.95 0.84 2jorA9 THR 8 H -0.03 0.15 0.08 -0.55 8.28 7.94 2jorA9 THR 8 HA -0.05 0.06 0.44 -0.75 4.39 4.10 2jorA9 THR 8 HB -0.05 -0.06 0.09 -0.04 4.32 4.26 2jorA9 THR 8 HG23 -0.11 0.08 -0.10 -0.04 1.22 1.05 2jorA9 SER 9 H -0.02 -0.05 -0.04 -0.55 8.46 7.80 2jorA9 SER 9 HA -0.02 -0.00 0.29 -0.75 4.49 4.01 2jorA9 SER 9 HB2 -0.03 -0.06 -0.25 -0.04 3.95 3.57 2jorA9 SER 9 HB3 -0.04 0.22 -0.11 -0.04 3.93 3.96 2jorA9 GLY 10 H -0.07 0.02 0.12 -0.55 8.43 7.95 2jorA9 GLY 10 HA2 -0.24 0.01 0.32 -0.51 4.01 3.59 2jorA9 GLY 10 HA3 -0.18 -0.01 0.37 -0.51 4.01 3.67 2jorA9 HIS 11 H -0.42 -0.06 0.17 -0.55 8.41 7.55 2jorA9 HIS 11 HA 0.17 0.23 0.67 -0.75 4.63 4.95 2jorA9 HIS 11 HB2 0.13 0.11 -0.09 -0.04 3.26 3.38 2jorA9 HIS 11 HB3 0.08 0.03 -0.15 -0.04 3.20 3.11 2jorA9 HIS 11 HD2 0.02 0.05 -0.11 -0.04 6.97 6.88 2jorA9 HIS 11 HE1 -0.00 -0.01 -0.01 -0.04 7.75 7.69 2jorA9 THR 12 H 0.09 -0.10 0.09 -0.55 8.28 7.81 2jorA9 THR 12 HA 0.06 -0.06 0.35 -0.75 4.39 3.98 2jorA9 THR 12 HB -0.04 0.22 0.07 -0.04 4.32 4.53 2jorA9 THR 12 HG23 -0.04 -0.02 0.04 -0.04 1.22 1.16 2jorA9 THR 13 H 0.28 -0.09 -0.10 -0.55 8.28 7.82 2jorA9 THR 13 HA -0.06 -0.11 0.31 -0.75 4.39 3.78 2jorA9 THR 13 HB -0.12 0.26 0.13 -0.04 4.32 4.54 2jorA9 THR 13 HG23 -0.13 -0.02 -0.07 -0.04 1.22 0.96 2jorA9 THR 14 H -0.26 0.05 -0.09 -0.55 8.28 7.43 2jorA9 THR 14 HA -0.11 0.13 0.52 -0.75 4.39 4.18 2jorA9 THR 14 HB -0.39 -0.16 -0.04 -0.04 4.32 3.69 2jorA9 THR 14 HG23 -0.15 0.01 -0.09 -0.04 1.22 0.95 2jorA9 THR 15 H 0.03 0.15 0.06 -0.55 8.28 7.97 2jorA9 THR 15 HA -0.07 0.10 0.65 -0.75 4.39 4.33 2jorA9 THR 15 HB -0.01 -0.02 0.03 -0.04 4.32 4.28 2jorA9 THR 15 HG23 0.13 0.01 -0.04 -0.04 1.22 1.27 2jorA9 ARG 16 H -0.05 0.24 0.18 -0.55 8.46 8.28 2jorA9 ARG 16 HA -0.10 0.13 0.66 -0.75 4.34 4.28 2jorA9 ARG 16 HB2 -0.10 0.02 0.08 -0.04 1.90 1.86 2jorA9 ARG 16 HB3 -0.10 0.14 -0.18 -0.04 1.80 1.62 2jorA9 ARG 16 HG2 -0.06 -0.01 -0.09 -0.04 1.67 1.46 2jorA9 ARG 16 HG3 -0.06 0.02 -0.08 -0.04 1.67 1.50 2jorA9 ARG 16 HD2 -0.09 0.12 -0.32 -0.04 3.22 2.89 2jorA9 ARG 16 HD3 -0.06 -0.09 0.12 -0.04 3.22 3.15 2jorA9 ARG 17 H -0.10 0.29 0.19 -0.55 8.46 8.29 2jorA9 ARG 17 HA -0.06 0.02 0.13 -0.75 4.34 3.66 2jorA9 ARG 17 HB2 -0.05 -0.03 -0.34 -0.04 1.90 1.44 2jorA9 ARG 17 HB3 -0.04 0.08 0.38 -0.04 1.80 2.18 2jorA9 ARG 17 HG2 -0.04 -0.02 -0.03 -0.04 1.67 1.54 2jorA9 ARG 17 HG3 -0.03 -0.00 0.03 -0.04 1.67 1.62 2jorA9 ARG 17 HD2 -0.02 0.02 0.17 -0.04 3.22 3.34 2jorA9 ARG 17 HD3 -0.03 -0.03 0.06 -0.04 3.22 3.18 2jorA9 SER 18 H -0.07 -0.21 0.10 -0.55 8.46 7.74 2jorA9 SER 18 HA -0.02 0.20 0.72 -0.75 4.49 4.63 2jorA9 SER 18 HB2 -0.02 -0.02 -0.12 -0.04 3.95 3.74 2jorA9 SER 18 HB3 -0.01 -0.00 0.02 -0.04 3.93 3.90 2jorA9 CYS 19 H -0.08 -0.32 0.24 -0.55 8.50 7.79 2jorA9 CYS 19 HA -0.02 0.12 0.55 -0.75 4.58 4.48 2jorA9 CYS 19 HB2 -0.01 0.16 -0.07 -0.04 2.97 3.01 2jorA9 CYS 19 HB3 -0.09 0.21 -0.01 -0.04 2.97 3.04 2jorA9 SER 20 H -0.05 0.06 0.18 -0.55 8.46 8.10 2jorA9 SER 20 HA -0.31 -0.03 0.65 -0.75 4.49 4.04 2jorA9 SER 20 HB2 -0.39 0.04 0.22 -0.04 3.95 3.77 2jorA9 SER 20 HB3 -0.59 0.01 0.08 -0.04 3.93 3.39 2jorA9 LYS 21 H -0.40 0.51 0.52 -0.55 8.42 8.49 2jorA9 LYS 21 HA -0.63 0.27 0.96 -0.75 4.32 4.17 2jorA9 LYS 21 HB2 -0.24 -0.15 0.15 -0.04 1.87 1.59 2jorA9 LYS 21 HB3 -0.21 -0.09 0.15 -0.04 1.79 1.60 2jorA9 LYS 21 HG2 -0.30 0.30 0.08 -0.04 1.46 1.50 2jorA9 LYS 21 HG3 -0.16 0.12 0.09 -0.04 1.46 1.47 2jorA9 LYS 21 HD2 -0.17 -0.08 -0.07 -0.04 1.69 1.33 2jorA9 LYS 21 HD3 -0.24 -0.03 0.01 -0.04 1.68 1.39 2jorA9 LYS 21 HE2 -0.18 -0.07 -0.23 -0.04 2.99 2.47 2jorA9 LYS 21 HE3 -0.14 -0.04 -0.01 -0.04 2.99 2.76 2jorA9 VAL 22 H -0.39 0.33 0.16 -0.55 8.24 7.79 2jorA9 VAL 22 HA -0.14 0.20 1.06 -0.75 4.13 4.49 2jorA9 VAL 22 HB -0.14 0.03 0.09 -0.04 2.12 2.06 2jorA9 VAL 22 HG13 0.00 -0.02 -0.18 -0.04 0.97 0.72 2jorA9 VAL 22 HG23 -0.32 -0.05 -0.23 -0.04 0.95 0.31 2jorA9 ILE 23 H -0.04 0.51 0.17 -0.55 8.25 8.34 2jorA9 ILE 23 HA 0.08 0.20 0.94 -0.75 4.18 4.65 2jorA9 ILE 23 HB -0.00 -0.03 0.12 -0.04 1.89 1.94 2jorA9 ILE 23 HG12 -0.04 -0.01 -0.07 -0.04 1.49 1.32 2jorA9 ILE 23 HG13 -0.04 0.15 -0.10 -0.04 1.21 1.17 2jorA9 ILE 23 HG23 0.05 -0.02 -0.15 -0.04 0.93 0.76 2jorA9 ILE 23 HD13 -0.10 0.02 -0.23 -0.04 0.88 0.53 2jorA9 THR 24 H 0.19 0.21 0.07 -0.55 8.28 8.20 2jorA9 THR 24 HA 0.04 0.36 1.02 -0.75 4.39 5.05 2jorA9 THR 24 HB 0.19 0.01 0.03 -0.04 4.32 4.51 2jorA9 THR 24 HG23 -0.08 0.00 -0.17 -0.04 1.22 0.92 2jorA9 LYS 25 H 0.04 0.70 0.21 -0.55 8.42 8.81 2jorA9 LYS 25 HA 0.08 0.46 0.98 -0.75 4.32 5.08 2jorA9 LYS 25 HB2 0.04 -0.09 0.16 -0.04 1.87 1.94 2jorA9 LYS 25 HB3 0.07 0.02 0.04 -0.04 1.79 1.88 2jorA9 LYS 25 HG2 0.11 -0.01 -0.25 -0.04 1.46 1.28 2jorA9 LYS 25 HG3 0.07 0.02 -0.15 -0.04 1.46 1.35 2jorA9 LYS 25 HD2 0.05 -0.02 -0.04 -0.04 1.69 1.64 2jorA9 LYS 25 HD3 0.07 0.01 -0.03 -0.04 1.68 1.68 2jorA9 LYS 25 HE2 0.09 -0.02 -0.06 -0.04 2.99 2.96 2jorA9 LYS 25 HE3 0.07 0.01 -0.11 -0.04 2.99 2.92 2jorA9 THR 26 H -0.01 0.37 0.08 -0.55 8.28 8.17 2jorA9 THR 26 HA -0.02 0.16 1.02 -0.75 4.39 4.79 2jorA9 THR 26 HB -0.06 0.00 -0.03 -0.04 4.32 4.19 2jorA9 THR 26 HG23 -0.09 -0.01 -0.16 -0.04 1.22 0.92 2jorA9 VAL 27 H -0.01 0.67 0.30 -0.55 8.24 8.66 2jorA9 VAL 27 HA 0.00 0.13 0.86 -0.75 4.13 4.37 2jorA9 VAL 27 HB 0.00 -0.13 0.25 -0.04 2.12 2.19 2jorA9 VAL 27 HG13 0.01 0.00 -0.09 -0.04 0.97 0.85 2jorA9 VAL 27 HG23 0.01 0.04 -0.13 -0.04 0.95 0.83 2jorA9 THR 28 H -0.00 0.21 0.12 -0.55 8.28 8.06 2jorA9 THR 28 HA -0.01 0.15 0.87 -0.75 4.39 4.65 2jorA9 THR 28 HB -0.01 -0.03 0.19 -0.04 4.32 4.43 2jorA9 THR 28 HG23 -0.01 -0.00 -0.16 -0.04 1.22 1.01 2jorA9 ASN 29 H -0.00 0.52 0.26 -0.55 8.53 8.76 2jorA9 ASN 29 HA 0.00 0.12 0.86 -0.75 4.76 4.99 2jorA9 ASN 29 HB2 0.00 -0.01 0.26 -0.04 2.88 3.08 2jorA9 ASN 29 HB3 0.00 -0.01 0.10 -0.04 2.79 2.84 2jorA9 ASN 29 HD21 0.00 0.00 -0.03 -0.04 7.03 6.97 2jorA9 ASN 29 HD22 0.00 -0.00 -0.08 -0.04 7.74 7.62 2jorA9 ALA 30 H 0.00 0.25 0.17 -0.55 8.40 8.28 2jorA9 ALA 30 HA -0.00 0.07 0.31 -0.75 4.34 3.97 2jorA9 ALA 30 HB3 0.00 0.02 0.10 -0.04 1.41 1.50 2jorA9 ASP 31 H 0.00 -0.06 -0.98 -0.55 8.40 6.81 2jorA9 ASP 31 HA 0.00 0.09 0.40 -0.75 4.63 4.37 2jorA9 ASP 31 HB2 0.00 -0.03 0.03 -0.04 2.71 2.67 2jorA9 ASP 31 HB3 0.00 0.03 0.09 -0.04 2.70 2.79 2jorA9 GLY 32 H -0.00 0.36 -0.47 -0.55 8.43 7.77 2jorA9 GLY 32 HA2 -0.00 -0.02 0.24 -0.51 4.01 3.72 2jorA9 GLY 32 HA3 -0.00 0.16 0.76 -0.51 4.01 4.42 2jorA9 ARG 33 H -0.00 0.19 0.05 -0.55 8.46 8.15 2jorA9 ARG 33 HA -0.00 0.19 0.88 -0.75 4.34 4.65 2jorA9 ARG 33 HB2 -0.00 0.01 0.00 -0.04 1.90 1.87 2jorA9 ARG 33 HB3 -0.00 0.07 -0.13 -0.04 1.80 1.70 2jorA9 ARG 33 HG2 -0.00 -0.03 -0.09 -0.04 1.67 1.51 2jorA9 ARG 33 HG3 -0.00 -0.06 -0.02 -0.04 1.67 1.55 2jorA9 ARG 33 HD2 -0.00 0.03 -0.07 -0.04 3.22 3.14 2jorA9 ARG 33 HD3 -0.00 0.02 -0.06 -0.04 3.22 3.14 2jorA9 THR 34 H -0.00 0.27 0.19 -0.55 8.28 8.19 2jorA9 THR 34 HA -0.00 0.13 0.88 -0.75 4.39 4.64 2jorA9 THR 34 HB -0.01 0.17 0.13 -0.04 4.32 4.57 2jorA9 THR 34 HG23 -0.01 -0.02 -0.33 -0.04 1.22 0.83 2jorA9 GLU 35 H -0.00 0.43 0.35 -0.55 8.60 8.83 2jorA9 GLU 35 HA -0.00 0.18 0.92 -0.75 4.29 4.63 2jorA9 GLU 35 HB2 0.00 -0.03 0.09 -0.04 2.09 2.11 2jorA9 GLU 35 HB3 0.00 0.03 0.06 -0.04 1.99 2.04 2jorA9 GLU 35 HG2 -0.00 0.08 -0.20 -0.04 2.34 2.18 2jorA9 GLU 35 HG3 0.00 -0.06 -0.11 -0.04 2.34 2.13 2jorA9 THR 36 H -0.01 0.22 0.13 -0.55 8.28 8.08 2jorA9 THR 36 HA -0.01 0.17 0.99 -0.75 4.39 4.78 2jorA9 THR 36 HB -0.02 0.01 -0.08 -0.04 4.32 4.19 2jorA9 THR 36 HG23 -0.02 -0.01 -0.28 -0.04 1.22 0.87 2jorA9 THR 37 H 0.00 0.67 0.20 -0.55 8.28 8.61 2jorA9 THR 37 HA 0.00 0.13 0.90 -0.75 4.39 4.67 2jorA9 THR 37 HB 0.02 0.05 0.05 -0.04 4.32 4.39 2jorA9 THR 37 HG23 0.01 0.02 -0.05 -0.04 1.22 1.16 2jorA9 LYS 38 H -0.00 0.24 0.19 -0.55 8.42 8.29 2jorA9 LYS 38 HA 0.00 0.20 0.98 -0.75 4.32 4.75 2jorA9 LYS 38 HB2 -0.01 0.01 0.04 -0.04 1.87 1.88 2jorA9 LYS 38 HB3 -0.01 -0.04 -0.01 -0.04 1.79 1.68 2jorA9 LYS 38 HG2 -0.02 0.02 -0.12 -0.04 1.46 1.30 2jorA9 LYS 38 HG3 -0.02 -0.08 -0.55 -0.04 1.46 0.77 2jorA9 LYS 38 HD2 -0.02 0.02 -0.09 -0.04 1.69 1.56 2jorA9 LYS 38 HD3 -0.02 -0.00 -0.07 -0.04 1.68 1.55 2jorA9 LYS 38 HE2 -0.05 0.01 -0.11 -0.04 2.99 2.80 2jorA9 LYS 38 HE3 -0.04 -0.03 -0.13 -0.04 2.99 2.76 2jorA9 GLU 39 H -0.00 0.17 0.00 -0.55 8.60 8.22 2jorA9 GLU 39 HA -0.02 0.07 0.53 -0.75 4.29 4.12 2jorA9 GLU 39 HB2 -0.01 0.09 -0.26 -0.04 2.09 1.87 2jorA9 GLU 39 HB3 -0.02 -0.08 0.18 -0.04 1.99 2.03 2jorA9 GLU 39 HG2 -0.04 -0.01 -0.12 -0.04 2.34 2.12 2jorA9 GLU 39 HG3 -0.02 0.02 0.06 -0.04 2.34 2.36 2jorA9 VAL 40 H -0.03 0.15 0.08 -0.55 8.24 7.89 2jorA9 VAL 40 HA -0.08 0.10 0.83 -0.75 4.13 4.23 2jorA9 VAL 40 HB -0.03 -0.01 0.05 -0.04 2.12 2.08 2jorA9 VAL 40 HG13 -0.03 -0.00 0.12 -0.04 0.97 1.02 2jorA9 VAL 40 HG23 -0.06 -0.00 -0.12 -0.04 0.95 0.73 2jorA9 VAL 41 H -0.14 0.56 0.33 -0.55 8.24 8.44 2jorA9 VAL 41 HA -0.08 0.12 0.88 -0.75 4.13 4.30 2jorA9 VAL 41 HB -0.12 0.15 0.23 -0.04 2.12 2.34 2jorA9 VAL 41 HG13 -0.08 -0.05 -0.11 -0.04 0.97 0.68 2jorA9 VAL 41 HG23 -0.06 -0.01 -0.26 -0.04 0.95 0.59 2jorA9 LYS 42 H -0.08 0.22 0.07 -0.55 8.42 8.08 2jorA9 LYS 42 HA -0.15 0.06 0.93 -0.75 4.32 4.41 2jorA9 LYS 42 HB2 -0.05 -0.01 0.11 -0.04 1.87 1.88 2jorA9 LYS 42 HB3 -0.05 0.10 -0.01 -0.04 1.79 1.79 2jorA9 LYS 42 HG2 -0.18 -0.02 -0.03 -0.04 1.46 1.19 2jorA9 LYS 42 HG3 -0.14 -0.07 -0.30 -0.04 1.46 0.91 2jorA9 LYS 42 HD2 -0.03 0.00 -0.05 -0.04 1.69 1.57 2jorA9 LYS 42 HD3 -0.00 0.02 -0.03 -0.04 1.68 1.62 2jorA9 LYS 42 HE2 0.03 0.00 -0.05 -0.04 2.99 2.94 2jorA9 LYS 42 HE3 -0.05 0.00 -0.06 -0.04 2.99 2.84 2jorA9 SER 43 H -0.08 0.09 -0.20 -0.55 8.46 7.72 2jorA9 SER 43 HA -0.03 0.16 0.40 -0.75 4.49 4.26 2jorA9 SER 43 HB2 -0.05 -0.25 -0.60 -0.04 3.95 3.01 2jorA9 SER 43 HB3 -0.02 0.05 -0.55 -0.04 3.93 3.36 2jorA9 GLU 44 H -0.01 0.31 0.11 -0.55 8.60 8.47 2jorA9 GLU 44 HA 0.01 0.04 0.45 -0.75 4.29 4.04 2jorA9 GLU 44 HB2 -0.00 0.12 -0.40 -0.04 2.09 1.77 2jorA9 GLU 44 HB3 0.00 0.00 -0.11 -0.04 1.99 1.84 2jorA9 GLU 44 HG2 0.01 -0.13 0.08 -0.04 2.34 2.26 2jorA9 GLU 44 HG3 0.01 0.03 0.11 -0.04 2.34 2.45 2jorA9 ASP 45 H 0.01 0.06 0.08 -0.55 8.40 8.01 2jorA9 ASP 45 HA 0.01 -0.08 0.43 -0.75 4.63 4.24 2jorA9 ASP 45 HB2 0.01 0.20 0.05 -0.04 2.71 2.92 2jorA9 ASP 45 HB3 0.01 -0.03 0.04 -0.04 2.70 2.68 2jorA9 GLY 46 H 0.01 0.02 0.11 -0.55 8.43 8.02 2jorA9 GLY 46 HA2 0.01 -0.04 0.36 -0.51 4.01 3.84 2jorA9 GLY 46 HA3 0.01 0.28 0.76 -0.51 4.01 4.55 2jorA9 SER 47 H 0.02 0.15 0.18 -0.55 8.46 8.26 2jorA9 SER 47 HA 0.03 0.13 0.84 -0.75 4.49 4.73 2jorA9 SER 47 HB2 0.02 0.03 0.10 -0.04 3.95 4.06 2jorA9 SER 47 HB3 0.02 -0.04 0.08 -0.04 3.93 3.95 2jorA9 ASP 48 H 0.04 -0.06 0.23 -0.55 8.40 8.06 2jorA9 ASP 48 HA 0.03 -0.05 0.30 -0.75 4.63 4.16 2jorA9 ASP 48 HB2 0.02 -0.08 0.22 -0.04 2.71 2.83 2jorA9 ASP 48 HB3 0.02 0.12 0.43 -0.04 2.70 3.23 2jorA9 CYS 49 H 0.06 0.06 0.27 -0.55 8.50 8.35 2jorA9 CYS 49 HA 0.18 -0.01 0.92 -0.75 4.58 4.92 2jorA9 CYS 49 HB2 0.12 0.01 0.10 -0.04 2.97 3.16 2jorA9 CYS 49 HB3 0.25 0.08 0.05 -0.04 2.97 3.32 2jorA9 GLY 50 H 0.41 0.19 0.01 -0.55 8.43 8.49 2jorA9 GLY 50 HA2 -0.25 0.08 0.27 -0.51 4.01 3.60 2jorA9 GLY 50 HA3 -0.03 0.13 0.38 -0.51 4.01 3.99 2jorA9 ASP 51 H 0.04 0.36 -1.15 -0.55 8.40 7.11 2jorA9 ASP 51 HA -0.02 0.13 0.39 -0.75 4.63 4.37 2jorA9 ASP 51 HB2 0.02 -0.20 -0.01 -0.04 2.71 2.48 2jorA9 ASP 51 HB3 0.00 0.06 -0.02 -0.04 2.70 2.70 2jorA9 ALA 52 H 0.03 -0.16 -0.42 -0.55 8.40 7.30 2jorA9 ALA 52 HA -0.02 0.23 0.43 -0.75 4.34 4.23 2jorA9 ALA 52 HB3 0.01 -0.04 -0.11 -0.04 1.41 1.23 2jorA9 ASP 53 H 0.03 -0.03 -0.09 -0.55 8.40 7.76 2jorA9 ASP 53 HA -0.07 0.25 0.43 -0.75 4.63 4.49 2jorA9 ASP 53 HB2 0.02 -0.01 0.21 -0.04 2.71 2.89 2jorA9 ASP 53 HB3 -0.02 0.04 0.02 -0.04 2.70 2.70 2jorA9 PHE 54 H 0.14 0.16 0.13 -0.55 8.34 8.22 2jorA9 PHE 54 HA 0.19 -0.08 0.45 -0.75 4.62 4.43 2jorA9 PHE 54 HB2 0.05 -0.30 -0.21 -0.04 3.15 2.66 2jorA9 PHE 54 HB3 0.05 0.19 0.13 -0.04 3.06 3.39 2jorA9 PHE 54 HD2 0.21 -0.12 0.05 -0.04 7.28 7.38 2jorA9 PHE 54 HE2 -0.02 -0.03 -0.02 -0.04 7.38 7.26 2jorA9 PHE 54 HZ -0.71 -0.00 -0.03 -0.04 7.32 6.54 2jorA9 ASP 55 H 0.41 0.08 0.31 -0.55 8.40 8.65 2jorA9 ASP 55 HA 0.11 -0.20 0.38 -0.75 4.63 4.17 2jorA9 ASP 55 HB2 -0.19 0.16 0.09 -0.04 2.71 2.72 2jorA9 ASP 55 HB3 -0.13 0.08 0.04 -0.04 2.70 2.65 2jorA9 TRP 56 H 0.21 0.09 0.03 -0.55 7.97 7.76 2jorA9 TRP 56 HA -0.16 0.18 0.87 -0.75 4.62 4.76 2jorA9 TRP 56 HB2 -0.08 -0.13 0.12 -0.04 3.23 3.10 2jorA9 TRP 56 HB3 -0.04 -0.03 0.19 -0.04 3.23 3.31 2jorA9 TRP 56 HD1 -2.05 -0.23 -0.73 -0.04 7.22 4.17 2jorA9 TRP 56 HE1 -0.85 -0.16 0.00 -0.04 10.20 9.14 2jorA9 TRP 56 HE3 -0.00 0.01 -0.01 -0.04 7.59 7.55 2jorA9 TRP 56 HZ2 -0.06 -0.06 0.01 -0.04 7.44 7.29 2jorA9 TRP 56 HZ3 -0.04 -0.01 -0.04 -0.04 7.13 7.00 2jorA9 TRP 56 HH2 -0.03 -0.02 -0.03 -0.04 7.19 7.08 2jorA9 HIS 57 H 0.32 -0.05 0.20 -0.55 8.41 8.33 2jorA9 HIS 57 HA -0.18 -0.01 0.51 -0.75 4.63 4.19 2jorA9 HIS 57 HB2 0.02 0.10 -0.08 -0.04 3.26 3.27 2jorA9 HIS 57 HB3 -0.06 0.26 0.13 -0.04 3.20 3.48 2jorA9 HIS 57 HD2 0.04 -0.08 -0.18 -0.04 6.97 6.71 2jorA9 HIS 57 HE1 0.05 -0.03 -0.07 -0.04 7.75 7.66 2jorA9 HIS 58 H -0.79 0.13 0.09 -0.55 8.41 7.29 2jorA9 HIS 58 HA 0.24 0.03 0.58 -0.75 4.63 4.73 2jorA9 HIS 58 HB2 0.39 0.02 0.03 -0.04 3.26 3.67 2jorA9 HIS 58 HB3 0.15 0.32 0.06 -0.04 3.20 3.69 2jorA9 HIS 58 HD2 0.12 0.05 -0.22 -0.04 6.97 6.88 2jorA9 HIS 58 HE1 -0.77 -0.03 0.09 -0.04 7.75 7.00 2jorA9 THR 59 H 0.31 0.11 0.07 -0.55 8.28 8.22 2jorA9 THR 59 HA 0.20 -0.02 0.42 -0.75 4.39 4.24 2jorA9 THR 59 HB 0.16 -0.03 0.23 -0.04 4.32 4.64 2jorA9 THR 59 HG23 0.12 0.01 -0.04 -0.04 1.22 1.27 2jorA9 PHE 60 H 0.34 0.05 0.51 -0.55 8.34 8.68 2jorA9 PHE 60 HA 0.10 0.06 0.69 -0.75 4.62 4.70 2jorA9 PHE 60 HB2 0.17 -0.14 0.26 -0.04 3.15 3.39 2jorA9 PHE 60 HB3 0.08 0.19 0.05 -0.04 3.06 3.34 2jorA9 PHE 60 HD2 0.17 0.10 -0.12 -0.04 7.28 7.39 2jorA9 PHE 60 HE2 -0.12 -0.04 -0.02 -0.04 7.38 7.15 2jorA9 PHE 60 HZ -0.18 -0.05 -0.02 -0.04 7.32 7.03 2jorA9 PRO 61 HA 0.03 0.10 0.41 -0.51 4.44 4.47 2jorA9 PRO 61 HB2 0.00 -0.11 0.08 -0.04 2.28 2.21 2jorA9 PRO 61 HB3 -0.02 0.05 0.20 -0.04 2.02 2.21 2jorA9 PRO 61 HG2 -0.08 0.03 0.10 -0.04 2.03 2.04 2jorA9 PRO 61 HG3 -0.13 0.03 0.12 -0.04 2.03 2.00 2jorA9 PRO 61 HD2 -0.31 0.12 0.25 -0.04 3.68 3.70 2jorA9 PRO 61 HD3 -0.27 0.13 0.26 -0.04 3.65 3.73 2jorA9 SER 62 H 0.03 0.10 0.19 -0.55 8.46 8.23 2jorA9 SER 62 HA 0.05 0.08 0.33 -0.75 4.49 4.19 2jorA9 SER 62 HB2 0.02 -0.03 0.08 -0.04 3.95 3.98 2jorA9 SER 62 HB3 0.03 -0.00 0.12 -0.04 3.93 4.03 2jorA9 ARG 63 H 0.05 -0.15 -1.13 -0.55 8.46 6.68 2jorA9 ARG 63 HA 0.05 -0.04 0.37 -0.75 4.34 3.97 2jorA9 ARG 63 HB2 0.04 -0.09 0.06 -0.04 1.90 1.87 2jorA9 ARG 63 HB3 0.10 0.05 0.14 -0.04 1.80 2.05 2jorA9 ARG 63 HG2 0.08 0.02 -0.00 -0.04 1.67 1.72 2jorA9 ARG 63 HG3 0.04 -0.03 0.01 -0.04 1.67 1.66 2jorA9 ARG 63 HD2 0.04 -0.02 0.03 -0.04 3.22 3.22 2jorA9 ARG 63 HD3 0.08 -0.00 0.02 -0.04 3.22 3.27 2jorA9 GLY 64 H 0.05 0.59 0.41 -0.55 8.43 8.93 2jorA9 GLY 64 HA2 0.03 -0.04 0.37 -0.51 4.01 3.86 2jorA9 GLY 64 HA3 0.05 -0.00 0.41 -0.51 4.01 3.95 2jorA9 ASN 65 H -0.00 0.14 0.12 -0.55 8.53 8.24 2jorA9 ASN 65 HA 0.03 0.13 0.62 -0.75 4.76 4.78 2jorA9 ASN 65 HB2 -0.02 -0.07 -0.04 -0.04 2.88 2.71 2jorA9 ASN 65 HB3 -0.05 -0.04 -0.06 -0.04 2.79 2.60 2jorA9 ASN 65 HD21 0.03 -0.13 -0.22 -0.04 7.03 6.68 2jorA9 ASN 65 HD22 0.05 0.01 -0.22 -0.04 7.74 7.54 2jorA9 LEU 66 H -0.26 0.23 0.14 -0.55 8.37 7.93 2jorA9 LEU 66 HA -0.16 0.12 0.69 -0.75 4.35 4.25 2jorA9 LEU 66 HB2 -0.09 0.07 0.11 -0.04 1.64 1.69 2jorA9 LEU 66 HB3 -0.71 -0.03 0.27 -0.04 1.64 1.12 2jorA9 LEU 66 HG -0.19 -0.15 -0.13 -0.04 1.64 1.13 2jorA9 LEU 66 HD13 -0.10 0.02 0.00 -0.04 0.93 0.82 2jorA9 LEU 66 HD23 0.02 0.00 0.03 -0.04 0.89 0.90 2jorA9 ASP 67 H -0.17 0.28 0.12 -0.55 8.40 8.08 2jorA9 ASP 67 HA -0.21 0.11 0.58 -0.75 4.63 4.35 2jorA9 ASP 67 HB2 -0.08 0.03 0.13 -0.04 2.71 2.75 2jorA9 ASP 67 HB3 -0.08 0.02 0.02 -0.04 2.70 2.62 2jorA9 ASP 68 H -0.23 0.27 -0.38 -0.55 8.40 7.52 2jorA9 ASP 68 HA -0.45 0.09 0.43 -0.75 4.63 3.96 2jorA9 ASP 68 HB2 0.29 0.04 0.10 -0.04 2.71 3.10 2jorA9 ASP 68 HB3 -0.00 0.02 0.09 -0.04 2.70 2.77 2jorA9 PHE 69 H 0.20 0.14 0.13 -0.55 8.34 8.26 2jorA9 PHE 69 HA 0.17 0.18 0.54 -0.75 4.62 4.77 2jorA9 PHE 69 HB2 0.21 -0.11 -0.02 -0.04 3.15 3.19 2jorA9 PHE 69 HB3 0.16 -0.03 0.04 -0.04 3.06 3.19 2jorA9 PHE 69 HD2 0.15 -0.10 -0.05 -0.04 7.28 7.24 2jorA9 PHE 69 HE2 -0.00 -0.04 0.01 -0.04 7.38 7.31 2jorA9 PHE 69 HZ -0.01 -0.03 0.02 -0.04 7.32 7.26 2jorA9 PHE 70 H 0.41 0.19 0.10 -0.55 8.34 8.49 2jorA9 PHE 70 HA 0.05 0.11 0.52 -0.75 4.62 4.56 2jorA9 PHE 70 HB2 0.03 -0.04 0.08 -0.04 3.15 3.19 2jorA9 PHE 70 HB3 0.10 0.02 0.08 -0.04 3.06 3.22 2jorA9 PHE 70 HD2 -0.06 -0.04 -0.11 -0.04 7.28 7.03 2jorA9 PHE 70 HE2 -0.04 0.17 0.04 -0.04 7.38 7.51 2jorA9 PHE 70 HZ 0.03 -0.01 0.03 -0.04 7.32 7.33 2jorA9 HIS 71 H 0.37 -0.03 -0.19 -0.55 8.41 8.02 2jorA9 HIS 71 HA 0.05 0.07 0.43 -0.75 4.63 4.43 2jorA9 HIS 71 HB2 0.12 0.26 -0.11 -0.04 3.26 3.49 2jorA9 HIS 71 HB3 0.23 -0.05 0.05 -0.04 3.20 3.38 2jorA9 HIS 71 HD2 -0.06 0.04 0.06 -0.04 6.97 6.97 2jorA9 HIS 71 HE1 0.02 -0.06 -0.14 -0.04 7.75 7.52 2jorA9 ARG 72 H 0.06 0.00 0.11 -0.55 8.46 8.08 2jorA9 ARG 72 HA -0.01 0.01 0.58 -0.75 4.34 4.16 2jorA9 ARG 72 HB2 -0.04 -0.16 0.15 -0.04 1.90 1.80 2jorA9 ARG 72 HB3 0.07 0.15 0.21 -0.04 1.80 2.19 2jorA9 ARG 72 HG2 -0.26 -0.07 -0.06 -0.04 1.67 1.24 2jorA9 ARG 72 HG3 -0.11 0.13 -0.09 -0.04 1.67 1.55 2jorA9 ARG 72 HD2 -0.17 0.04 0.08 -0.04 3.22 3.13 2jorA9 ARG 72 HD3 -0.53 -0.08 0.03 -0.04 3.22 2.60 2jorA9 ASP 73 H 0.01 0.19 0.29 -0.55 8.40 8.33 2jorA9 ASP 73 HA -0.01 -0.03 0.16 -0.75 4.63 4.00 2jorA9 ASP 73 HB2 -0.11 0.16 -0.26 -0.04 2.71 2.46 2jorA9 ASP 73 HB3 0.21 0.04 -0.17 -0.04 2.70 2.74 2jorA9 LYS 74 H 0.03 0.01 0.04 -0.55 8.42 7.95 2jorA9 LYS 74 HA 0.02 0.22 0.72 -0.75 4.32 4.52 2jorA9 LYS 74 HB2 0.03 -0.04 0.03 -0.04 1.87 1.85 2jorA9 LYS 74 HB3 0.03 -0.10 0.12 -0.04 1.79 1.79 2jorA9 LYS 74 HG2 0.00 -0.04 -0.14 -0.04 1.46 1.24 2jorA9 LYS 74 HG3 0.01 -0.01 -0.03 -0.04 1.46 1.39 2jorA9 LYS 74 HD2 0.01 0.04 0.02 -0.04 1.69 1.72 2jorA9 LYS 74 HD3 -0.00 0.06 -0.03 -0.04 1.68 1.67 2jorA9 LYS 74 HE2 0.03 -0.06 -0.00 -0.04 2.99 2.91 2jorA9 LYS 74 HE3 0.02 0.02 -0.00 -0.04 2.99 2.99 2jorA9 ASP 75 H 0.02 0.12 -0.02 -0.55 8.40 7.97 2jorA9 ASP 75 HA 0.01 -0.01 0.40 -0.75 4.63 4.27 2jorA9 ASP 75 HB2 -0.04 0.02 0.07 -0.04 2.71 2.72 2jorA9 ASP 75 HB3 0.00 0.20 -0.08 -0.04 2.70 2.78 2jorA9 ASP 76 H 0.02 0.04 0.02 -0.55 8.40 7.94 2jorA9 ASP 76 HA -0.09 0.15 0.57 -0.75 4.63 4.51 2jorA9 ASP 76 HB2 0.22 0.04 0.17 -0.04 2.71 3.09 2jorA9 ASP 76 HB3 0.11 0.00 0.12 -0.04 2.70 2.89 2jorA9 PHE 77 H 0.07 0.00 0.08 -0.55 8.34 7.94 2jorA9 PHE 77 HA -0.01 -0.02 0.38 -0.75 4.62 4.21 2jorA9 PHE 77 HB2 -0.09 -0.09 -0.24 -0.04 3.15 2.69 2jorA9 PHE 77 HB3 -0.21 0.24 -0.05 -0.04 3.06 3.00 2jorA9 PHE 77 HD2 -0.06 -0.01 -0.14 -0.04 7.28 7.02 2jorA9 PHE 77 HE2 -0.00 -0.02 -0.09 -0.04 7.38 7.23 2jorA9 PHE 77 HZ 0.00 0.00 -0.04 -0.04 7.32 7.25 2jorA9 PHE 78 H -0.93 0.20 0.11 -0.55 8.34 7.17 2jorA9 PHE 78 HA 0.03 0.12 0.58 -0.75 4.62 4.59 2jorA9 PHE 78 HB2 -0.15 -0.04 -0.05 -0.04 3.15 2.87 2jorA9 PHE 78 HB3 -0.06 -0.04 -0.02 -0.04 3.06 2.90 2jorA9 PHE 78 HD2 -0.03 -0.12 -0.18 -0.04 7.28 6.90 2jorA9 PHE 78 HE2 0.01 -0.09 -0.04 -0.04 7.38 7.22 2jorA9 PHE 78 HZ 0.02 -0.04 -0.02 -0.04 7.32 7.24 2jorA9 THR 79 H 0.14 0.16 0.03 -0.55 8.28 8.07 2jorA9 THR 79 HA 0.07 0.11 0.28 -0.75 4.39 4.10 2jorA9 THR 79 HB 0.07 0.03 0.07 -0.04 4.32 4.45 2jorA9 THR 79 HG23 0.14 0.01 0.01 -0.04 1.22 1.34