============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 15 1.000 -5.745 -2.616 7.343 -99.200 -91.000 TRP 25 1.040 -10.668 5.672 11.521 -99.200 -91.000 TRP6 25 1.020 -10.922 7.551 12.924 -99.200 -91.000 HIS 26 0.900 -8.467 1.687 5.360 -99.200 -91.000 HIS 30 0.900 -8.115 4.335 1.441 -99.200 -91.000 PHE 39 1.000 5.537 14.024 -5.459 -99.200 -91.000 PHE 43 1.000 9.423 0.169 -10.322 -99.200 -91.000 PHE 48 1.000 3.574 5.293 -2.523 -99.200 -91.000 HIS 57 0.900 5.003 0.977 -3.944 -99.200 -91.000 HIS 62 0.900 6.274 -2.128 -7.795 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d9hA9 GLY 1 HA2 -0.00 -0.05 0.15 -0.51 4.01 3.60 2d9hA9 GLY 1 HA3 -0.00 -0.07 0.21 -0.51 4.01 3.64 2d9hA9 SER 2 H -0.00 0.21 0.09 -0.55 8.46 8.21 2d9hA9 SER 2 HA -0.00 0.15 0.70 -0.75 4.49 4.58 2d9hA9 SER 2 HB2 -0.00 -0.00 -0.25 -0.04 3.95 3.66 2d9hA9 SER 2 HB3 -0.00 0.13 -0.14 -0.04 3.93 3.87 2d9hA9 SER 3 H -0.00 0.11 0.10 -0.55 8.46 8.12 2d9hA9 SER 3 HA -0.00 0.11 0.44 -0.75 4.49 4.29 2d9hA9 SER 3 HB2 -0.00 -0.04 0.18 -0.04 3.95 4.04 2d9hA9 SER 3 HB3 -0.00 0.03 -0.01 -0.04 3.93 3.90 2d9hA9 GLY 4 H -0.01 0.04 0.00 -0.55 8.43 7.92 2d9hA9 GLY 4 HA2 -0.02 0.03 0.45 -0.51 4.01 3.96 2d9hA9 GLY 4 HA3 -0.01 0.04 0.22 -0.51 4.01 3.75 2d9hA9 SER 5 H -0.02 0.12 0.19 -0.55 8.46 8.21 2d9hA9 SER 5 HA -0.01 0.16 0.61 -0.75 4.49 4.49 2d9hA9 SER 5 HB2 -0.02 -0.05 0.17 -0.04 3.95 4.02 2d9hA9 SER 5 HB3 -0.01 -0.03 0.01 -0.04 3.93 3.86 2d9hA9 SER 6 H -0.02 0.13 0.08 -0.55 8.46 8.10 2d9hA9 SER 6 HA -0.02 0.12 0.62 -0.75 4.49 4.46 2d9hA9 SER 6 HB2 -0.02 0.06 -0.25 -0.04 3.95 3.70 2d9hA9 SER 6 HB3 -0.02 -0.03 0.01 -0.04 3.93 3.85 2d9hA9 GLY 7 H -0.02 0.13 0.03 -0.55 8.43 8.03 2d9hA9 GLY 7 HA2 -0.03 0.00 0.35 -0.51 4.01 3.83 2d9hA9 GLY 7 HA3 -0.05 0.19 0.77 -0.51 4.01 4.41 2d9hA9 LEU 8 H -0.03 0.62 0.24 -0.55 8.37 8.65 2d9hA9 LEU 8 HA -0.00 0.10 0.59 -0.75 4.35 4.28 2d9hA9 LEU 8 HB2 0.01 -0.00 0.10 -0.04 1.64 1.71 2d9hA9 LEU 8 HB3 0.03 -0.03 0.02 -0.04 1.64 1.62 2d9hA9 LEU 8 HG 0.00 0.01 0.02 -0.04 1.64 1.63 2d9hA9 LEU 8 HD13 0.03 -0.04 -0.20 -0.04 0.93 0.68 2d9hA9 LEU 8 HD23 0.02 -0.00 -0.03 -0.04 0.89 0.84 2d9hA9 GLN 9 H 0.01 0.17 0.14 -0.55 8.47 8.24 2d9hA9 GLN 9 HA -0.02 0.35 1.05 -0.75 4.36 4.99 2d9hA9 GLN 9 HB2 -0.01 -0.00 -0.10 -0.04 2.15 1.99 2d9hA9 GLN 9 HB3 0.01 -0.05 0.09 -0.04 2.02 2.03 2d9hA9 GLN 9 HG2 0.01 -0.05 -0.07 -0.04 2.40 2.25 2d9hA9 GLN 9 HG3 0.02 0.15 -0.14 -0.04 2.39 2.39 2d9hA9 GLN 9 HE21 -0.03 -0.02 -0.08 -0.04 6.97 6.79 2d9hA9 GLN 9 HE22 -0.02 -0.08 -0.08 -0.04 7.69 7.46 2d9hA9 CYS 10 H 0.08 0.67 0.11 -0.55 8.50 8.81 2d9hA9 CYS 10 HA 0.13 0.07 0.47 -0.75 4.58 4.49 2d9hA9 CYS 10 HB2 0.34 0.08 0.05 -0.04 2.97 3.40 2d9hA9 CYS 10 HB3 0.27 -0.15 0.18 -0.04 2.97 3.23 2d9hA9 GLU 11 H 0.08 0.04 0.19 -0.55 8.60 8.37 2d9hA9 GLU 11 HA 0.03 0.28 0.71 -0.75 4.29 4.57 2d9hA9 GLU 11 HB2 0.01 0.08 0.04 -0.04 2.09 2.17 2d9hA9 GLU 11 HB3 0.03 0.04 0.04 -0.04 1.99 2.06 2d9hA9 GLU 11 HG2 0.03 -0.13 0.12 -0.04 2.34 2.32 2d9hA9 GLU 11 HG3 -0.01 0.07 -0.17 -0.04 2.34 2.19 2d9hA9 ILE 12 H 0.02 -0.09 0.08 -0.55 8.25 7.70 2d9hA9 ILE 12 HA -0.15 0.15 0.38 -0.75 4.18 3.81 2d9hA9 ILE 12 HB -0.62 -0.21 0.18 -0.04 1.89 1.21 2d9hA9 ILE 12 HG12 -0.01 -0.14 0.15 -0.04 1.49 1.45 2d9hA9 ILE 12 HG13 -0.13 0.04 0.09 -0.04 1.21 1.17 2d9hA9 ILE 12 HG23 -0.84 0.03 -0.05 -0.04 0.93 0.03 2d9hA9 ILE 12 HD13 -0.10 0.03 -0.00 -0.04 0.88 0.77 2d9hA9 CYS 13 H 0.05 -0.13 -0.04 -0.55 8.50 7.84 2d9hA9 CYS 13 HA -0.02 0.28 0.79 -0.75 4.58 4.87 2d9hA9 CYS 13 HB2 0.10 0.07 -0.02 -0.04 2.97 3.08 2d9hA9 CYS 13 HB3 0.12 0.02 0.01 -0.04 2.97 3.07 2d9hA9 GLY 14 H 0.19 -0.29 -0.08 -0.55 8.43 7.71 2d9hA9 GLY 14 HA2 0.08 0.42 0.22 -0.51 4.01 4.22 2d9hA9 GLY 14 HA3 0.07 0.26 0.87 -0.51 4.01 4.71 2d9hA9 PHE 15 H 0.29 -0.24 0.10 -0.55 8.34 7.95 2d9hA9 PHE 15 HA -0.02 0.20 0.46 -0.75 4.62 4.51 2d9hA9 PHE 15 HB2 -0.08 0.00 0.07 -0.04 3.15 3.10 2d9hA9 PHE 15 HB3 -0.29 -0.07 0.00 -0.04 3.06 2.66 2d9hA9 PHE 15 HD2 -0.22 -0.01 -0.07 -0.04 7.28 6.94 2d9hA9 PHE 15 HE2 -0.07 -0.03 -0.00 -0.04 7.38 7.24 2d9hA9 PHE 15 HZ -0.05 -0.02 0.05 -0.04 7.32 7.26 2d9hA9 THR 16 H -1.84 0.18 0.17 -0.55 8.28 6.25 2d9hA9 THR 16 HA -0.24 0.44 1.03 -0.75 4.39 4.87 2d9hA9 THR 16 HB -0.26 -0.02 -0.06 -0.04 4.32 3.93 2d9hA9 THR 16 HG23 -0.12 0.06 -0.12 -0.04 1.22 1.00 2d9hA9 CYS 17 H -0.14 0.62 0.20 -0.55 8.50 8.63 2d9hA9 CYS 17 HA -0.13 0.12 0.83 -0.75 4.58 4.65 2d9hA9 CYS 17 HB2 0.04 -0.10 0.01 -0.04 2.97 2.89 2d9hA9 CYS 17 HB3 0.08 0.05 -0.22 -0.04 2.97 2.84 2d9hA9 ARG 18 H -0.05 0.17 0.16 -0.55 8.46 8.20 2d9hA9 ARG 18 HA -0.03 0.04 0.54 -0.75 4.34 4.13 2d9hA9 ARG 18 HB2 -0.02 -0.06 0.16 -0.04 1.90 1.94 2d9hA9 ARG 18 HB3 -0.02 0.04 0.03 -0.04 1.80 1.81 2d9hA9 ARG 18 HG2 -0.03 0.05 0.01 -0.04 1.67 1.66 2d9hA9 ARG 18 HG3 -0.04 0.04 -0.02 -0.04 1.67 1.61 2d9hA9 ARG 18 HD2 -0.06 0.09 0.01 -0.04 3.22 3.22 2d9hA9 ARG 18 HD3 -0.04 -0.11 0.13 -0.04 3.22 3.15 2d9hA9 GLN 19 H -0.00 0.01 0.01 -0.55 8.47 7.94 2d9hA9 GLN 19 HA 0.00 0.18 0.58 -0.75 4.36 4.37 2d9hA9 GLN 19 HB2 0.01 -0.07 0.02 -0.04 2.15 2.07 2d9hA9 GLN 19 HB3 0.00 -0.06 0.10 -0.04 2.02 2.02 2d9hA9 GLN 19 HG2 -0.01 0.06 0.04 -0.04 2.40 2.45 2d9hA9 GLN 19 HG3 -0.01 0.07 -0.01 -0.04 2.39 2.40 2d9hA9 GLN 19 HE21 -0.02 -0.01 0.03 -0.04 6.97 6.92 2d9hA9 GLN 19 HE22 -0.01 0.06 0.04 -0.04 7.69 7.74 2d9hA9 LYS 20 H 0.02 0.16 0.17 -0.55 8.42 8.22 2d9hA9 LYS 20 HA 0.04 0.20 0.55 -0.75 4.32 4.36 2d9hA9 LYS 20 HB2 0.02 -0.03 0.19 -0.04 1.87 2.02 2d9hA9 LYS 20 HB3 0.04 0.04 -0.01 -0.04 1.79 1.82 2d9hA9 LYS 20 HG2 0.02 0.05 0.03 -0.04 1.46 1.53 2d9hA9 LYS 20 HG3 0.03 0.03 0.02 -0.04 1.46 1.50 2d9hA9 LYS 20 HD2 0.01 0.06 -0.08 -0.04 1.69 1.64 2d9hA9 LYS 20 HD3 0.01 -0.05 0.09 -0.04 1.68 1.69 2d9hA9 LYS 20 HE2 0.01 0.01 0.00 -0.04 2.99 2.98 2d9hA9 LYS 20 HE3 0.01 0.06 0.01 -0.04 2.99 3.03 2d9hA9 ALA 21 H 0.03 0.12 0.07 -0.55 8.40 8.08 2d9hA9 ALA 21 HA 0.08 0.10 0.35 -0.75 4.34 4.11 2d9hA9 ALA 21 HB3 0.03 0.04 0.06 -0.04 1.41 1.50 2d9hA9 SER 22 H 0.04 0.05 -0.39 -0.55 8.46 7.62 2d9hA9 SER 22 HA 0.08 0.07 0.27 -0.75 4.49 4.16 2d9hA9 SER 22 HB2 0.11 0.07 -0.06 -0.04 3.95 4.03 2d9hA9 SER 22 HB3 0.02 -0.00 0.03 -0.04 3.93 3.94 2d9hA9 LEU 23 H 0.12 0.29 -0.39 -0.55 8.37 7.84 2d9hA9 LEU 23 HA 0.26 -0.00 0.32 -0.75 4.35 4.18 2d9hA9 LEU 23 HB2 0.11 0.08 0.11 -0.04 1.64 1.89 2d9hA9 LEU 23 HB3 0.11 0.05 0.10 -0.04 1.64 1.86 2d9hA9 LEU 23 HG 0.17 -0.05 -0.11 -0.04 1.64 1.61 2d9hA9 LEU 23 HD13 0.17 -0.02 -0.17 -0.04 0.93 0.88 2d9hA9 LEU 23 HD23 0.08 0.01 -0.08 -0.04 0.89 0.86 2d9hA9 ASN 24 H 0.13 0.44 -0.04 -0.55 8.53 8.51 2d9hA9 ASN 24 HA 0.08 0.02 0.41 -0.75 4.76 4.52 2d9hA9 ASN 24 HB2 0.12 0.09 0.19 -0.04 2.88 3.23 2d9hA9 ASN 24 HB3 0.09 0.00 0.01 -0.04 2.79 2.85 2d9hA9 ASN 24 HD21 0.08 0.17 -0.02 -0.04 7.03 7.22 2d9hA9 ASN 24 HD22 0.06 0.00 -0.05 -0.04 7.74 7.71 2d9hA9 TRP 25 H 0.30 0.71 -0.10 -0.55 7.97 8.33 2d9hA9 TRP 25 HA -0.00 0.04 0.47 -0.75 4.62 4.38 2d9hA9 TRP 25 HB2 0.01 -0.03 0.05 -0.04 3.23 3.21 2d9hA9 TRP 25 HB3 0.03 0.06 0.06 -0.04 3.23 3.34 2d9hA9 TRP 25 HD1 0.03 0.07 -0.39 -0.04 7.22 6.89 2d9hA9 TRP 25 HE1 -0.02 0.00 -0.06 -0.04 10.20 10.08 2d9hA9 TRP 25 HE3 -0.00 -0.01 0.00 -0.04 7.59 7.54 2d9hA9 TRP 25 HZ2 -0.02 0.01 -0.01 -0.04 7.44 7.38 2d9hA9 TRP 25 HZ3 -0.01 0.01 -0.01 -0.04 7.13 7.09 2d9hA9 TRP 25 HH2 -0.01 0.02 -0.01 -0.04 7.19 7.15 2d9hA9 HIS 26 H 0.35 0.57 -0.21 -0.55 8.41 8.58 2d9hA9 HIS 26 HA -0.04 0.06 0.59 -0.75 4.63 4.49 2d9hA9 HIS 26 HB2 0.12 -0.04 0.07 -0.04 3.26 3.36 2d9hA9 HIS 26 HB3 0.15 0.14 0.15 -0.04 3.20 3.60 2d9hA9 HIS 26 HD2 0.14 0.03 -0.11 -0.04 6.97 6.98 2d9hA9 HIS 26 HE1 -0.11 0.02 0.02 -0.04 7.75 7.63 2d9hA9 GLN 27 H 0.01 0.40 -0.27 -0.55 8.47 8.06 2d9hA9 GLN 27 HA -0.19 0.03 0.74 -0.75 4.36 4.18 2d9hA9 GLN 27 HB2 0.04 0.12 0.20 -0.04 2.15 2.46 2d9hA9 GLN 27 HB3 0.02 -0.03 0.02 -0.04 2.02 1.99 2d9hA9 GLN 27 HG2 0.13 -0.11 0.06 -0.04 2.40 2.43 2d9hA9 GLN 27 HG3 0.18 0.05 -0.02 -0.04 2.39 2.56 2d9hA9 GLN 27 HE21 0.14 -0.13 -0.01 -0.04 6.97 6.93 2d9hA9 GLN 27 HE22 0.09 0.05 -0.05 -0.04 7.69 7.74 2d9hA9 ARG 28 H -0.12 0.55 0.03 -0.55 8.46 8.36 2d9hA9 ARG 28 HA -0.10 0.05 0.42 -0.75 4.34 3.95 2d9hA9 ARG 28 HB2 -0.14 -0.02 0.10 -0.04 1.90 1.80 2d9hA9 ARG 28 HB3 -0.11 0.13 0.19 -0.04 1.80 1.97 2d9hA9 ARG 28 HG2 -0.45 0.16 0.09 -0.04 1.67 1.43 2d9hA9 ARG 28 HG3 -0.37 -0.04 -0.21 -0.04 1.67 1.00 2d9hA9 ARG 28 HD2 -0.14 -0.02 0.05 -0.04 3.22 3.06 2d9hA9 ARG 28 HD3 -0.77 0.02 0.09 -0.04 3.22 2.52 2d9hA9 LYS 29 H -0.34 0.21 -0.52 -0.55 8.42 7.22 2d9hA9 LYS 29 HA -0.24 0.09 0.49 -0.75 4.32 3.91 2d9hA9 LYS 29 HB2 -0.26 -0.02 0.07 -0.04 1.87 1.61 2d9hA9 LYS 29 HB3 -0.43 0.12 0.10 -0.04 1.79 1.53 2d9hA9 LYS 29 HG2 -0.58 0.13 -0.00 -0.04 1.46 0.96 2d9hA9 LYS 29 HG3 -0.36 -0.07 -0.21 -0.04 1.46 0.78 2d9hA9 LYS 29 HD2 -0.18 -0.04 0.02 -0.04 1.69 1.46 2d9hA9 LYS 29 HD3 -0.23 0.01 0.13 -0.04 1.68 1.55 2d9hA9 LYS 29 HE2 0.04 -0.05 0.04 -0.04 2.99 2.98 2d9hA9 LYS 29 HE3 -0.62 0.14 0.12 -0.04 2.99 2.59 2d9hA9 HIS 30 H -0.30 0.25 -0.30 -0.55 8.41 7.52 2d9hA9 HIS 30 HA -0.14 -0.02 0.39 -0.75 4.63 4.10 2d9hA9 HIS 30 HB2 -0.17 0.31 0.25 -0.04 3.26 3.62 2d9hA9 HIS 30 HB3 -0.11 0.01 0.01 -0.04 3.20 3.06 2d9hA9 HIS 30 HD2 -0.22 -0.05 0.13 -0.04 6.97 6.78 2d9hA9 HIS 30 HE1 -0.05 0.03 0.00 -0.04 7.75 7.69 2d9hA9 ALA 31 H -0.03 0.30 -0.40 -0.55 8.40 7.72 2d9hA9 ALA 31 HA -0.02 0.03 0.33 -0.75 4.34 3.93 2d9hA9 ALA 31 HB3 -0.05 0.05 0.05 -0.04 1.41 1.43 2d9hA9 GLU 32 H -0.07 0.27 -0.30 -0.55 8.60 7.95 2d9hA9 GLU 32 HA -0.04 0.11 0.61 -0.75 4.29 4.21 2d9hA9 GLU 32 HB2 -0.09 0.06 0.16 -0.04 2.09 2.19 2d9hA9 GLU 32 HB3 -0.06 -0.03 0.04 -0.04 1.99 1.91 2d9hA9 GLU 32 HG2 -0.08 -0.02 0.03 -0.04 2.34 2.23 2d9hA9 GLU 32 HG3 -0.06 0.00 -0.03 -0.04 2.34 2.22 2d9hA9 THR 33 H -0.05 0.66 0.08 -0.55 8.28 8.42 2d9hA9 THR 33 HA -0.03 -0.01 0.39 -0.75 4.39 3.99 2d9hA9 THR 33 HB 0.04 -0.02 0.14 -0.04 4.32 4.44 2d9hA9 THR 33 HG23 -0.02 -0.01 -0.11 -0.04 1.22 1.04 2d9hA9 VAL 34 H -0.00 0.64 0.03 -0.55 8.24 8.36 2d9hA9 VAL 34 HA -0.04 -0.03 0.28 -0.75 4.13 3.58 2d9hA9 VAL 34 HB -0.05 -0.05 0.07 -0.04 2.12 2.05 2d9hA9 VAL 34 HG13 -0.03 -0.02 -0.10 -0.04 0.97 0.78 2d9hA9 VAL 34 HG23 -0.04 -0.01 -0.07 -0.04 0.95 0.79 2d9hA9 ALA 35 H -0.02 0.15 -0.75 -0.55 8.40 7.24 2d9hA9 ALA 35 HA -0.02 0.08 0.51 -0.75 4.34 4.16 2d9hA9 ALA 35 HB3 -0.02 0.01 0.08 -0.04 1.41 1.44 2d9hA9 ALA 36 H -0.01 0.41 0.14 -0.55 8.40 8.39 2d9hA9 ALA 36 HA 0.01 -0.04 0.34 -0.75 4.34 3.89 2d9hA9 ALA 36 HB3 0.00 -0.05 0.10 -0.04 1.41 1.43 2d9hA9 LEU 37 H 0.00 0.42 -0.75 -0.55 8.37 7.50 2d9hA9 LEU 37 HA 0.11 -0.15 -0.25 -0.75 4.35 3.31 2d9hA9 LEU 37 HB2 0.01 0.18 -0.16 -0.04 1.64 1.63 2d9hA9 LEU 37 HB3 0.05 -0.25 -0.76 -0.04 1.64 0.64 2d9hA9 LEU 37 HG -0.02 0.27 -0.30 -0.04 1.64 1.55 2d9hA9 LEU 37 HD13 -0.09 0.02 -0.13 -0.04 0.93 0.68 2d9hA9 LEU 37 HD23 -0.08 -0.03 -0.14 -0.04 0.89 0.60 2d9hA9 ARG 38 H 0.17 0.19 0.20 -0.55 8.46 8.48 2d9hA9 ARG 38 HA -0.09 0.25 0.91 -0.75 4.34 4.65 2d9hA9 ARG 38 HB2 -0.64 -0.07 0.03 -0.04 1.90 1.18 2d9hA9 ARG 38 HB3 -0.28 -0.05 0.09 -0.04 1.80 1.51 2d9hA9 ARG 38 HG2 -0.08 -0.10 -0.01 -0.04 1.67 1.44 2d9hA9 ARG 38 HG3 -0.03 0.20 -0.44 -0.04 1.67 1.36 2d9hA9 ARG 38 HD2 0.17 -0.07 0.31 -0.04 3.22 3.59 2d9hA9 ARG 38 HD3 0.17 -0.13 0.13 -0.04 3.22 3.35 2d9hA9 PHE 39 H 0.36 0.25 0.15 -0.55 8.34 8.55 2d9hA9 PHE 39 HA 0.05 0.22 0.84 -0.75 4.62 4.98 2d9hA9 PHE 39 HB2 0.08 -0.07 0.01 -0.04 3.15 3.14 2d9hA9 PHE 39 HB3 0.04 0.03 0.03 -0.04 3.06 3.12 2d9hA9 PHE 39 HD2 0.05 0.10 -0.08 -0.04 7.28 7.31 2d9hA9 PHE 39 HE2 0.02 0.14 0.07 -0.04 7.38 7.57 2d9hA9 PHE 39 HZ 0.02 0.01 0.06 -0.04 7.32 7.37 2d9hA9 PRO 40 HA 0.17 0.24 0.59 -0.51 4.44 4.93 2d9hA9 PRO 40 HB2 0.09 -0.02 -0.06 -0.04 2.28 2.24 2d9hA9 PRO 40 HB3 0.07 0.09 0.06 -0.04 2.02 2.20 2d9hA9 PRO 40 HG2 0.07 -0.07 -0.03 -0.04 2.03 1.96 2d9hA9 PRO 40 HG3 0.03 0.06 0.04 -0.04 2.03 2.12 2d9hA9 PRO 40 HD2 0.07 -0.00 0.29 -0.04 3.68 4.00 2d9hA9 PRO 40 HD3 0.01 0.45 0.15 -0.04 3.65 4.22 2d9hA9 CYS 41 H 0.17 0.72 -0.09 -0.55 8.50 8.76 2d9hA9 CYS 41 HA 0.20 0.20 0.87 -0.75 4.58 5.10 2d9hA9 CYS 41 HB2 0.37 0.12 -0.10 -0.04 2.97 3.32 2d9hA9 CYS 41 HB3 0.29 -0.44 0.29 -0.04 2.97 3.07 2d9hA9 GLU 42 H 0.13 0.29 0.06 -0.55 8.60 8.53 2d9hA9 GLU 42 HA 0.02 0.14 0.30 -0.75 4.29 4.00 2d9hA9 GLU 42 HB2 -0.09 0.05 0.11 -0.04 2.09 2.12 2d9hA9 GLU 42 HB3 0.01 0.03 0.06 -0.04 1.99 2.04 2d9hA9 GLU 42 HG2 0.08 -0.02 0.04 -0.04 2.34 2.39 2d9hA9 GLU 42 HG3 -0.14 0.02 -0.23 -0.04 2.34 1.94 2d9hA9 PHE 43 H 0.22 -0.19 -0.87 -0.55 8.34 6.95 2d9hA9 PHE 43 HA -0.18 0.23 0.69 -0.75 4.62 4.61 2d9hA9 PHE 43 HB2 -0.32 -0.13 0.06 -0.04 3.15 2.72 2d9hA9 PHE 43 HB3 -1.69 0.06 -0.06 -0.04 3.06 1.34 2d9hA9 PHE 43 HD2 -0.28 -0.04 -0.01 -0.04 7.28 6.90 2d9hA9 PHE 43 HE2 -0.07 0.01 -0.03 -0.04 7.38 7.25 2d9hA9 PHE 43 HZ -0.05 0.05 -0.01 -0.04 7.32 7.26 2d9hA9 CYS 44 H 0.29 -0.18 0.07 -0.55 8.50 8.13 2d9hA9 CYS 44 HA 0.17 0.29 0.93 -0.75 4.58 5.22 2d9hA9 CYS 44 HB2 0.23 0.07 0.06 -0.04 2.97 3.29 2d9hA9 CYS 44 HB3 0.52 0.05 -0.04 -0.04 2.97 3.46 2d9hA9 GLY 45 H 0.21 -0.13 0.29 -0.55 8.43 8.25 2d9hA9 GLY 45 HA2 0.09 0.09 0.37 -0.51 4.01 4.05 2d9hA9 GLY 45 HA3 0.08 0.23 0.94 -0.51 4.01 4.74 2d9hA9 LYS 46 H 0.20 -0.09 0.08 -0.55 8.42 8.05 2d9hA9 LYS 46 HA 0.03 0.16 0.33 -0.75 4.32 4.08 2d9hA9 LYS 46 HB2 0.22 -0.12 0.09 -0.04 1.87 2.02 2d9hA9 LYS 46 HB3 -0.02 0.02 0.07 -0.04 1.79 1.83 2d9hA9 LYS 46 HG2 -0.06 0.08 0.07 -0.04 1.46 1.50 2d9hA9 LYS 46 HG3 0.08 0.01 0.03 -0.04 1.46 1.54 2d9hA9 LYS 46 HD2 0.02 0.06 0.01 -0.04 1.69 1.74 2d9hA9 LYS 46 HD3 -0.34 -0.07 -0.00 -0.04 1.68 1.23 2d9hA9 LYS 46 HE2 -0.15 0.05 0.03 -0.04 2.99 2.88 2d9hA9 LYS 46 HE3 -0.17 -0.01 -0.00 -0.04 2.99 2.77 2d9hA9 ARG 47 H -0.12 0.19 0.14 -0.55 8.46 8.12 2d9hA9 ARG 47 HA 0.24 0.20 0.63 -0.75 4.34 4.66 2d9hA9 ARG 47 HB2 -0.02 -0.04 -0.05 -0.04 1.90 1.75 2d9hA9 ARG 47 HB3 0.05 0.03 -0.29 -0.04 1.80 1.56 2d9hA9 ARG 47 HG2 0.07 -0.00 -0.14 -0.04 1.67 1.56 2d9hA9 ARG 47 HG3 0.03 0.01 -0.42 -0.04 1.67 1.25 2d9hA9 ARG 47 HD2 -0.00 -0.05 -0.08 -0.04 3.22 3.05 2d9hA9 ARG 47 HD3 0.01 0.18 -0.15 -0.04 3.22 3.21 2d9hA9 PHE 48 H 0.42 0.65 0.10 -0.55 8.34 8.95 2d9hA9 PHE 48 HA 0.04 0.18 0.91 -0.75 4.62 4.99 2d9hA9 PHE 48 HB2 0.07 0.17 0.09 -0.04 3.15 3.44 2d9hA9 PHE 48 HB3 0.02 -0.14 0.09 -0.04 3.06 2.99 2d9hA9 PHE 48 HD2 0.01 -0.02 -0.28 -0.04 7.28 6.96 2d9hA9 PHE 48 HE2 -0.12 -0.04 -0.13 -0.04 7.38 7.05 2d9hA9 PHE 48 HZ -0.98 -0.01 -0.05 -0.04 7.32 6.24 2d9hA9 GLU 49 H 0.13 0.17 0.10 -0.55 8.60 8.45 2d9hA9 GLU 49 HA 0.16 0.43 0.34 -0.75 4.29 4.47 2d9hA9 GLU 49 HB2 0.09 0.04 0.07 -0.04 2.09 2.25 2d9hA9 GLU 49 HB3 0.06 0.01 -0.02 -0.04 1.99 2.00 2d9hA9 GLU 49 HG2 0.06 0.00 0.06 -0.04 2.34 2.42 2d9hA9 GLU 49 HG3 0.11 -0.11 0.01 -0.04 2.34 2.30 2d9hA9 LYS 50 H 0.19 0.02 -0.49 -0.55 8.42 7.60 2d9hA9 LYS 50 HA -0.39 0.25 0.63 -0.75 4.32 4.06 2d9hA9 LYS 50 HB2 -0.20 -0.16 0.05 -0.04 1.87 1.52 2d9hA9 LYS 50 HB3 -0.05 0.19 0.08 -0.04 1.79 1.96 2d9hA9 LYS 50 HG2 0.05 0.05 -0.36 -0.04 1.46 1.16 2d9hA9 LYS 50 HG3 0.02 -0.14 -0.07 -0.04 1.46 1.23 2d9hA9 LYS 50 HD2 0.01 0.02 -0.06 -0.04 1.69 1.61 2d9hA9 LYS 50 HD3 -0.04 -0.07 -0.04 -0.04 1.68 1.49 2d9hA9 LYS 50 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 2d9hA9 LYS 50 HE3 0.03 0.07 -0.07 -0.04 2.99 2.97 2d9hA9 PRO 51 HA -0.30 0.17 0.50 -0.51 4.44 4.31 2d9hA9 PRO 51 HB2 -0.22 0.06 -0.00 -0.04 2.28 2.07 2d9hA9 PRO 51 HB3 -0.39 0.12 0.12 -0.04 2.02 1.83 2d9hA9 PRO 51 HG2 -0.32 -0.04 0.16 -0.04 2.03 1.78 2d9hA9 PRO 51 HG3 -0.47 0.14 0.11 -0.04 2.03 1.78 2d9hA9 PRO 51 HD2 -0.61 0.12 0.27 -0.04 3.68 3.42 2d9hA9 PRO 51 HD3 -2.83 0.25 0.21 -0.04 3.65 1.25 2d9hA9 ASP 52 H -0.23 0.23 -0.00 -0.55 8.40 7.85 2d9hA9 ASP 52 HA -0.10 0.10 0.35 -0.75 4.63 4.23 2d9hA9 ASP 52 HB2 -0.09 -0.03 0.06 -0.04 2.71 2.61 2d9hA9 ASP 52 HB3 -0.05 0.06 -0.05 -0.04 2.70 2.62 2d9hA9 SER 53 H -0.10 0.11 -0.64 -0.55 8.46 7.28 2d9hA9 SER 53 HA -0.03 0.12 0.56 -0.75 4.49 4.38 2d9hA9 SER 53 HB2 0.09 -0.03 0.02 -0.04 3.95 3.98 2d9hA9 SER 53 HB3 0.25 0.08 -0.02 -0.04 3.93 4.21 2d9hA9 VAL 54 H -0.27 0.26 -0.12 -0.55 8.24 7.56 2d9hA9 VAL 54 HA -1.15 0.03 0.46 -0.75 4.13 2.72 2d9hA9 VAL 54 HB -0.19 -0.01 0.27 -0.04 2.12 2.15 2d9hA9 VAL 54 HG13 -0.03 -0.00 -0.14 -0.04 0.97 0.75 2d9hA9 VAL 54 HG23 -0.23 -0.01 -0.08 -0.04 0.95 0.59 2d9hA9 ALA 55 H -0.17 0.48 -0.21 -0.55 8.40 7.96 2d9hA9 ALA 55 HA -0.08 0.10 0.49 -0.75 4.34 4.10 2d9hA9 ALA 55 HB3 -0.07 0.03 0.01 -0.04 1.41 1.34 2d9hA9 ALA 56 H -0.10 0.26 -0.21 -0.55 8.40 7.80 2d9hA9 ALA 56 HA -0.06 0.13 0.50 -0.75 4.34 4.16 2d9hA9 ALA 56 HB3 -0.02 0.03 0.08 -0.04 1.41 1.45 2d9hA9 HIS 57 H -0.08 0.47 -0.18 -0.55 8.41 8.08 2d9hA9 HIS 57 HA 0.00 0.05 0.37 -0.75 4.63 4.30 2d9hA9 HIS 57 HB2 0.12 0.03 0.10 -0.04 3.26 3.47 2d9hA9 HIS 57 HB3 -0.45 0.11 0.15 -0.04 3.20 2.96 2d9hA9 HIS 57 HD2 0.12 0.02 0.04 -0.04 6.97 7.10 2d9hA9 HIS 57 HE1 0.36 -0.07 -0.05 -0.04 7.75 7.94 2d9hA9 ARG 58 H -0.18 0.33 -0.59 -0.55 8.46 7.46 2d9hA9 ARG 58 HA -0.44 -0.02 0.46 -0.75 4.34 3.59 2d9hA9 ARG 58 HB2 -0.27 0.22 0.02 -0.04 1.90 1.84 2d9hA9 ARG 58 HB3 -0.74 0.01 0.08 -0.04 1.80 1.11 2d9hA9 ARG 58 HG2 -0.74 -0.09 0.04 -0.04 1.67 0.84 2d9hA9 ARG 58 HG3 -0.16 0.02 0.07 -0.04 1.67 1.56 2d9hA9 ARG 58 HD2 0.09 -0.10 0.01 -0.04 3.22 3.18 2d9hA9 ARG 58 HD3 -0.08 0.07 0.17 -0.04 3.22 3.33 2d9hA9 SER 59 H -0.15 0.43 -0.52 -0.55 8.46 7.67 2d9hA9 SER 59 HA -0.11 0.12 0.61 -0.75 4.49 4.35 2d9hA9 SER 59 HB2 -0.08 0.01 0.07 -0.04 3.95 3.91 2d9hA9 SER 59 HB3 -0.06 0.09 0.10 -0.04 3.93 4.02 2d9hA9 LYS 60 H -0.16 0.11 -0.35 -0.55 8.42 7.47 2d9hA9 LYS 60 HA -0.05 0.21 0.91 -0.75 4.32 4.64 2d9hA9 LYS 60 HB2 0.01 -0.01 0.06 -0.04 1.87 1.89 2d9hA9 LYS 60 HB3 0.00 -0.02 0.05 -0.04 1.79 1.79 2d9hA9 LYS 60 HG2 -0.03 -0.00 -0.38 -0.04 1.46 1.01 2d9hA9 LYS 60 HG3 0.02 -0.06 -0.12 -0.04 1.46 1.25 2d9hA9 LYS 60 HD2 0.01 -0.05 -0.05 -0.04 1.69 1.55 2d9hA9 LYS 60 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.62 2d9hA9 LYS 60 HE2 -0.02 0.12 0.07 -0.04 2.99 3.12 2d9hA9 LYS 60 HE3 -0.02 -0.01 -0.09 -0.04 2.99 2.84 2d9hA9 SER 61 H -0.30 0.40 0.21 -0.55 8.46 8.22 2d9hA9 SER 61 HA -0.16 0.21 0.95 -0.75 4.49 4.74 2d9hA9 SER 61 HB2 -0.82 0.12 0.13 -0.04 3.95 3.35 2d9hA9 SER 61 HB3 -0.46 -0.03 0.01 -0.04 3.93 3.41 2d9hA9 HIS 62 H -0.38 0.01 0.06 -0.55 8.41 7.55 2d9hA9 HIS 62 HA -0.13 0.19 0.93 -0.75 4.63 4.87 2d9hA9 HIS 62 HB2 -0.75 -0.01 0.29 -0.04 3.26 2.75 2d9hA9 HIS 62 HB3 -0.50 -0.06 0.28 -0.04 3.20 2.87 2d9hA9 HIS 62 HD2 -0.55 -0.03 -0.09 -0.04 6.97 6.25 2d9hA9 HIS 62 HE1 0.16 0.09 -0.18 -0.04 7.75 7.77 2d9hA9 PRO 63 HA -0.07 0.10 0.46 -0.51 4.44 4.42 2d9hA9 PRO 63 HB2 -0.04 0.00 -0.07 -0.04 2.28 2.14 2d9hA9 PRO 63 HB3 -0.06 0.31 -0.09 -0.04 2.02 2.14 2d9hA9 PRO 63 HG2 -0.05 0.02 -0.24 -0.04 2.03 1.73 2d9hA9 PRO 63 HG3 -0.06 0.15 -0.36 -0.04 2.03 1.72 2d9hA9 PRO 63 HD2 -0.12 0.31 -1.10 -0.04 3.68 2.73 2d9hA9 PRO 63 HD3 -0.16 -0.20 -0.76 -0.04 3.65 2.48 2d9hA9 ALA 64 H -0.01 0.09 -0.50 -0.55 8.40 7.43 2d9hA9 ALA 64 HA 0.01 0.18 0.66 -0.75 4.34 4.44 2d9hA9 ALA 64 HB3 0.02 0.01 -0.03 -0.04 1.41 1.36 2d9hA9 LEU 65 H 0.05 0.07 -0.29 -0.55 8.37 7.64 2d9hA9 LEU 65 HA 0.09 0.20 0.72 -0.75 4.35 4.60 2d9hA9 LEU 65 HB2 0.21 -0.01 0.20 -0.04 1.64 1.99 2d9hA9 LEU 65 HB3 0.26 0.03 0.01 -0.04 1.64 1.90 2d9hA9 LEU 65 HG 0.15 -0.10 -0.07 -0.04 1.64 1.58 2d9hA9 LEU 65 HD13 0.33 0.00 0.03 -0.04 0.93 1.25 2d9hA9 LEU 65 HD23 0.10 0.02 -0.03 -0.04 0.89 0.93 2d9hA9 LEU 66 H 0.03 0.40 0.15 -0.55 8.37 8.41 2d9hA9 LEU 66 HA 0.16 -0.03 0.35 -0.75 4.35 4.08 2d9hA9 LEU 66 HB2 -0.02 -0.03 0.07 -0.04 1.64 1.62 2d9hA9 LEU 66 HB3 0.02 -0.05 0.00 -0.04 1.64 1.57 2d9hA9 LEU 66 HG -0.23 0.18 0.20 -0.04 1.64 1.75 2d9hA9 LEU 66 HD13 -0.16 -0.09 -0.29 -0.04 0.93 0.35 2d9hA9 LEU 66 HD23 -0.16 -0.03 0.02 -0.04 0.89 0.68 2d9hA9 LEU 67 H 0.02 0.02 -0.47 -0.55 8.37 7.40 2d9hA9 LEU 67 HA 0.02 -0.01 0.35 -0.75 4.35 3.95 2d9hA9 LEU 67 HB2 0.01 0.08 -0.13 -0.04 1.64 1.56 2d9hA9 LEU 67 HB3 0.01 -0.08 0.11 -0.04 1.64 1.64 2d9hA9 LEU 67 HG -0.00 -0.05 0.01 -0.04 1.64 1.56 2d9hA9 LEU 67 HD13 -0.00 0.01 0.06 -0.04 0.93 0.95 2d9hA9 LEU 67 HD23 -0.00 -0.03 0.00 -0.04 0.89 0.82 2d9hA9 ALA 68 H 0.01 0.05 0.13 -0.55 8.40 8.05 2d9hA9 ALA 68 HA 0.02 0.30 0.90 -0.75 4.34 4.81 2d9hA9 ALA 68 HB3 0.01 -0.02 -0.02 -0.04 1.41 1.34 2d9hA9 PRO 69 HA 0.01 0.01 0.46 -0.51 4.44 4.41 2d9hA9 PRO 69 HB2 0.01 0.11 -0.01 -0.04 2.28 2.35 2d9hA9 PRO 69 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 2d9hA9 PRO 69 HG2 0.01 -0.01 0.12 -0.04 2.03 2.10 2d9hA9 PRO 69 HG3 0.01 0.03 0.09 -0.04 2.03 2.12 2d9hA9 PRO 69 HD2 0.01 0.07 0.21 -0.04 3.68 3.93 2d9hA9 PRO 69 HD3 0.02 0.21 0.18 -0.04 3.65 4.02 2d9hA9 GLN 70 H 0.01 0.09 0.20 -0.55 8.47 8.22 2d9hA9 GLN 70 HA 0.00 0.04 0.40 -0.75 4.36 4.05 2d9hA9 GLN 70 HB2 0.00 0.05 0.16 -0.04 2.15 2.32 2d9hA9 GLN 70 HB3 0.00 0.01 0.01 -0.04 2.02 2.00 2d9hA9 GLN 70 HG2 0.00 -0.11 0.12 -0.04 2.40 2.37 2d9hA9 GLN 70 HG3 0.00 0.03 0.09 -0.04 2.39 2.47 2d9hA9 GLN 70 HE21 0.00 -0.01 0.02 -0.04 6.97 6.94 2d9hA9 GLN 70 HE22 0.00 -0.00 0.01 -0.04 7.69 7.66 2d9hA9 GLU 71 H 0.00 0.09 0.15 -0.55 8.60 8.30 2d9hA9 GLU 71 HA 0.00 0.02 0.31 -0.75 4.29 3.87 2d9hA9 GLU 71 HB2 0.00 -0.09 -0.26 -0.04 2.09 1.70 2d9hA9 GLU 71 HB3 0.00 0.18 0.25 -0.04 1.99 2.38 2d9hA9 GLU 71 HG2 0.00 -0.02 0.03 -0.04 2.34 2.30 2d9hA9 GLU 71 HG3 0.00 0.01 0.08 -0.04 2.34 2.38 2d9hA9 SER 72 H 0.00 -0.02 -0.04 -0.55 8.46 7.86 2d9hA9 SER 72 HA 0.00 0.12 0.60 -0.75 4.49 4.46 2d9hA9 SER 72 HB2 0.00 0.18 0.03 -0.04 3.95 4.12 2d9hA9 SER 72 HB3 0.00 -0.01 -0.04 -0.04 3.93 3.84 2d9hA9 SER 73 H 0.00 0.10 0.14 -0.55 8.46 8.15 2d9hA9 SER 73 HA 0.00 0.02 0.35 -0.75 4.49 4.11 2d9hA9 SER 73 HB2 0.00 0.00 0.06 -0.04 3.95 3.97 2d9hA9 SER 73 HB3 0.00 0.01 0.14 -0.04 3.93 4.04 2d9hA9 GLY 74 H 0.00 0.15 0.13 -0.55 8.43 8.17 2d9hA9 GLY 74 HA2 0.00 0.02 0.36 -0.51 4.01 3.88 2d9hA9 GLY 74 HA3 0.00 0.12 0.39 -0.51 4.01 4.01 2d9hA9 PRO 75 HA 0.00 -0.03 0.50 -0.51 4.44 4.40 2d9hA9 PRO 75 HB2 0.00 0.03 -0.04 -0.04 2.28 2.23 2d9hA9 PRO 75 HB3 0.00 0.01 0.10 -0.04 2.02 2.09 2d9hA9 PRO 75 HG2 0.00 0.06 0.10 -0.04 2.03 2.16 2d9hA9 PRO 75 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 2d9hA9 PRO 75 HD2 0.00 0.17 0.18 -0.04 3.68 3.99 2d9hA9 PRO 75 HD3 0.00 0.12 0.18 -0.04 3.65 3.91 2d9hA9 SER 76 H 0.00 -0.03 0.25 -0.55 8.46 8.14 2d9hA9 SER 76 HA 0.00 0.28 0.89 -0.75 4.49 4.91 2d9hA9 SER 76 HB2 0.00 -0.11 0.13 -0.04 3.95 3.94 2d9hA9 SER 76 HB3 0.00 0.08 -0.02 -0.04 3.93 3.95 2d9hA9 SER 77 H 0.00 -0.07 0.16 -0.55 8.46 8.01 2d9hA9 SER 77 HA 0.00 -0.01 0.32 -0.75 4.49 4.05 2d9hA9 SER 77 HB2 0.00 0.30 -0.21 -0.04 3.95 3.99 2d9hA9 SER 77 HB3 0.00 -0.01 0.23 -0.04 3.93 4.10 2d9hA9 GLY 78 H 0.00 -0.03 -0.17 -0.55 8.43 7.69 2d9hA9 GLY 78 HA2 0.00 0.03 0.12 -0.51 4.01 3.65 2d9hA9 GLY 78 HA3 0.00 0.06 0.12 -0.51 4.01 3.68