============================================================================= 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. TRP 11 1.040 1.504 -3.927 8.396 -99.200 -91.000 TRP6 11 1.020 -0.522 -3.917 7.189 -99.200 -91.000 TYR 13 0.840 4.263 5.820 8.262 -99.200 -91.000 PHE 14 1.000 0.012 2.091 3.984 -99.200 -91.000 HIS 15 0.900 -8.100 1.693 8.549 -99.200 -91.000 HIS 23 0.900 -13.882 -8.213 2.549 -99.200 -91.000 HIS 24 0.900 -9.113 -12.071 4.062 -99.200 -91.000 TYR 28 0.840 -7.516 -4.425 -1.723 -99.200 -91.000 TRP 52 1.040 8.140 -0.668 4.612 -99.200 -91.000 TRP6 52 1.020 9.022 1.235 5.691 -99.200 -91.000 HIS 54 0.900 0.475 4.590 -1.425 -99.200 -91.000 HIS 59 0.900 2.181 8.800 1.832 -99.200 -91.000 HIS 68 0.900 11.441 4.576 9.197 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2djrA3 GLY 1 HA2 -0.00 -0.04 0.10 -0.51 4.01 3.56 2djrA3 GLY 1 HA3 -0.01 -0.02 0.20 -0.51 4.01 3.68 2djrA3 SER 2 H -0.00 0.18 0.01 -0.55 8.46 8.11 2djrA3 SER 2 HA -0.00 0.18 0.85 -0.75 4.49 4.76 2djrA3 SER 2 HB2 -0.00 -0.01 0.17 -0.04 3.95 4.06 2djrA3 SER 2 HB3 0.00 -0.02 0.06 -0.04 3.93 3.93 2djrA3 SER 3 H 0.01 0.33 0.04 -0.55 8.46 8.28 2djrA3 SER 3 HA 0.01 0.15 0.88 -0.75 4.49 4.78 2djrA3 SER 3 HB2 0.01 0.04 -0.03 -0.04 3.95 3.93 2djrA3 SER 3 HB3 0.01 -0.03 -0.03 -0.04 3.93 3.83 2djrA3 GLY 4 H 0.02 0.10 0.06 -0.55 8.43 8.07 2djrA3 GLY 4 HA2 0.02 -0.04 0.37 -0.51 4.01 3.85 2djrA3 GLY 4 HA3 0.02 0.09 0.41 -0.51 4.01 4.03 2djrA3 SER 5 H 0.03 0.15 0.00 -0.55 8.46 8.10 2djrA3 SER 5 HA 0.06 0.24 0.84 -0.75 4.49 4.88 2djrA3 SER 5 HB2 0.04 0.04 -0.14 -0.04 3.95 3.85 2djrA3 SER 5 HB3 0.05 -0.00 0.17 -0.04 3.93 4.11 2djrA3 SER 6 H 0.05 0.28 -0.13 -0.55 8.46 8.12 2djrA3 SER 6 HA 0.03 0.23 0.77 -0.75 4.49 4.77 2djrA3 SER 6 HB2 0.00 0.00 0.20 -0.04 3.95 4.12 2djrA3 SER 6 HB3 0.02 0.02 0.01 -0.04 3.93 3.94 2djrA3 GLY 7 H 0.09 0.28 -0.62 -0.55 8.43 7.63 2djrA3 GLY 7 HA2 0.15 0.06 0.28 -0.51 4.01 3.99 2djrA3 GLY 7 HA3 0.14 0.14 0.92 -0.51 4.01 4.70 2djrA3 SER 8 H 0.27 0.25 0.06 -0.55 8.46 8.50 2djrA3 SER 8 HA 0.31 -0.02 0.31 -0.75 4.49 4.33 2djrA3 SER 8 HB2 0.35 0.02 0.18 -0.04 3.95 4.47 2djrA3 SER 8 HB3 0.23 0.15 0.03 -0.04 3.93 4.30 2djrA3 GLU 9 H 0.43 -0.09 -0.72 -0.55 8.60 7.67 2djrA3 GLU 9 HA 0.15 0.27 0.73 -0.75 4.29 4.68 2djrA3 GLU 9 HB2 0.27 0.13 -0.01 -0.04 2.09 2.44 2djrA3 GLU 9 HB3 0.38 -0.07 -0.05 -0.04 1.99 2.21 2djrA3 GLU 9 HG2 0.20 0.03 -0.05 -0.04 2.34 2.48 2djrA3 GLU 9 HG3 0.08 -0.04 -0.06 -0.04 2.34 2.28 2djrA3 ALA 10 H -0.25 0.02 -0.05 -0.55 8.40 7.57 2djrA3 ALA 10 HA -0.55 0.14 0.26 -0.75 4.34 3.45 2djrA3 ALA 10 HB3 -1.85 0.01 -0.07 -0.04 1.41 -0.54 2djrA3 TRP 11 H -0.03 0.06 -0.82 -0.55 7.97 6.63 2djrA3 TRP 11 HA 0.00 -0.01 0.22 -0.75 4.62 4.09 2djrA3 TRP 11 HB2 -0.02 0.18 -0.06 -0.04 3.23 3.29 2djrA3 TRP 11 HB3 0.00 0.09 -0.06 -0.04 3.23 3.22 2djrA3 TRP 11 HD1 0.00 0.07 0.00 -0.04 7.22 7.25 2djrA3 TRP 11 HE1 -0.02 0.09 -0.02 -0.04 10.20 10.21 2djrA3 TRP 11 HE3 0.06 0.09 -0.11 -0.04 7.59 7.59 2djrA3 TRP 11 HZ2 -0.05 0.05 -0.05 -0.04 7.44 7.35 2djrA3 TRP 11 HZ3 0.02 -0.08 -0.19 -0.04 7.13 6.84 2djrA3 TRP 11 HH2 -0.05 0.01 -0.12 -0.04 7.19 6.99 2djrA3 GLU 12 H 0.05 0.57 -0.42 -0.55 8.60 8.25 2djrA3 GLU 12 HA -0.02 0.07 0.38 -0.75 4.29 3.97 2djrA3 GLU 12 HB2 -0.57 0.01 0.02 -0.04 2.09 1.51 2djrA3 GLU 12 HB3 -0.35 -0.02 0.08 -0.04 1.99 1.66 2djrA3 GLU 12 HG2 -0.00 0.08 0.15 -0.04 2.34 2.52 2djrA3 GLU 12 HG3 -0.08 -0.05 0.06 -0.04 2.34 2.23 2djrA3 TYR 13 H 0.17 0.56 -0.56 -0.55 8.29 7.91 2djrA3 TYR 13 HA -0.11 0.20 0.78 -0.75 4.56 4.68 2djrA3 TYR 13 HB2 0.00 0.04 0.06 -0.04 3.06 3.13 2djrA3 TYR 13 HB3 -0.35 -0.13 0.15 -0.04 2.98 2.62 2djrA3 TYR 13 HD2 -0.20 0.06 0.00 -0.04 7.15 6.96 2djrA3 TYR 13 HE2 -0.16 -0.01 -0.13 -0.04 6.85 6.51 2djrA3 PHE 14 H 0.30 0.77 -0.22 -0.55 8.34 8.63 2djrA3 PHE 14 HA 0.08 0.11 0.71 -0.75 4.62 4.77 2djrA3 PHE 14 HB2 0.12 -0.02 -0.12 -0.04 3.15 3.09 2djrA3 PHE 14 HB3 0.09 -0.10 -0.26 -0.04 3.06 2.75 2djrA3 PHE 14 HD2 -0.07 0.11 -0.39 -0.04 7.28 6.88 2djrA3 PHE 14 HE2 -0.17 0.00 -0.06 -0.04 7.38 7.10 2djrA3 PHE 14 HZ 0.16 -0.00 -0.01 -0.04 7.32 7.42 2djrA3 HIS 15 H 0.14 0.45 0.14 -0.55 8.41 8.60 2djrA3 HIS 15 HA 0.17 0.11 0.83 -0.75 4.63 4.99 2djrA3 HIS 15 HB2 0.06 0.02 0.08 -0.04 3.26 3.38 2djrA3 HIS 15 HB3 0.07 0.00 -0.19 -0.04 3.20 3.04 2djrA3 HIS 15 HD2 0.03 0.02 -0.11 -0.04 6.97 6.86 2djrA3 HIS 15 HE1 0.05 -0.04 -0.07 -0.04 7.75 7.64 2djrA3 LEU 16 H 0.15 0.13 0.13 -0.55 8.37 8.23 2djrA3 LEU 16 HA 0.13 0.11 0.60 -0.75 4.35 4.44 2djrA3 LEU 16 HB2 0.03 -0.05 0.09 -0.04 1.64 1.67 2djrA3 LEU 16 HB3 0.06 0.36 0.19 -0.04 1.64 2.21 2djrA3 LEU 16 HG -0.18 -0.08 0.06 -0.04 1.64 1.39 2djrA3 LEU 16 HD13 -0.21 -0.00 -0.01 -0.04 0.93 0.67 2djrA3 LEU 16 HD23 0.17 0.01 -0.07 -0.04 0.89 0.96 2djrA3 ALA 17 H 0.10 0.19 0.29 -0.55 8.40 8.43 2djrA3 ALA 17 HA 0.21 0.18 0.74 -0.75 4.34 4.72 2djrA3 ALA 17 HB3 0.09 -0.02 0.05 -0.04 1.41 1.48 2djrA3 PRO 18 HA 0.07 0.00 0.48 -0.51 4.44 4.48 2djrA3 PRO 18 HB2 0.04 0.10 -0.02 -0.04 2.28 2.36 2djrA3 PRO 18 HB3 0.05 0.02 0.10 -0.04 2.02 2.15 2djrA3 PRO 18 HG2 0.07 0.02 0.07 -0.04 2.03 2.14 2djrA3 PRO 18 HG3 0.05 0.04 0.08 -0.04 2.03 2.16 2djrA3 PRO 18 HD2 0.13 0.05 0.21 -0.04 3.68 4.03 2djrA3 PRO 18 HD3 0.14 0.21 0.22 -0.04 3.65 4.18 2djrA3 ALA 19 H 0.07 0.06 0.18 -0.55 8.40 8.17 2djrA3 ALA 19 HA 0.14 0.08 0.17 -0.75 4.34 3.98 2djrA3 ALA 19 HB3 0.06 -0.02 0.06 -0.04 1.41 1.46 2djrA3 ARG 20 H -0.22 0.16 -0.01 -0.55 8.46 7.84 2djrA3 ARG 20 HA -0.04 0.22 0.86 -0.75 4.34 4.62 2djrA3 ARG 20 HB2 -0.21 -0.06 0.14 -0.04 1.90 1.73 2djrA3 ARG 20 HB3 -0.08 0.01 0.10 -0.04 1.80 1.79 2djrA3 ARG 20 HG2 -0.01 -0.00 -0.04 -0.04 1.67 1.59 2djrA3 ARG 20 HG3 0.02 0.22 -0.22 -0.04 1.67 1.65 2djrA3 ARG 20 HD2 0.00 -0.04 -0.00 -0.04 3.22 3.14 2djrA3 ARG 20 HD3 0.03 0.00 -0.03 -0.04 3.22 3.18 2djrA3 ALA 21 H -0.04 0.26 -0.20 -0.55 8.40 7.86 2djrA3 ALA 21 HA -0.03 0.03 0.26 -0.75 4.34 3.84 2djrA3 ALA 21 HB3 -0.03 0.00 0.03 -0.04 1.41 1.37 2djrA3 GLY 22 H -0.11 0.01 -0.58 -0.55 8.43 7.21 2djrA3 GLY 22 HA2 -0.05 0.09 0.47 -0.51 4.01 4.00 2djrA3 GLY 22 HA3 -0.15 0.01 0.34 -0.51 4.01 3.69 2djrA3 HIS 23 H -0.32 0.11 0.07 -0.55 8.41 7.73 2djrA3 HIS 23 HA -0.03 0.07 0.37 -0.75 4.63 4.28 2djrA3 HIS 23 HB2 -0.30 -0.02 0.13 -0.04 3.26 3.03 2djrA3 HIS 23 HB3 -0.08 0.02 0.12 -0.04 3.20 3.22 2djrA3 HIS 23 HD2 -0.02 0.02 0.01 -0.04 6.97 6.93 2djrA3 HIS 23 HE1 0.00 0.09 -0.18 -0.04 7.75 7.62 2djrA3 HIS 24 H -0.23 0.07 0.13 -0.55 8.41 7.85 2djrA3 HIS 24 HA 0.10 0.19 0.53 -0.75 4.63 4.69 2djrA3 HIS 24 HB2 0.04 -0.03 0.08 -0.04 3.26 3.31 2djrA3 HIS 24 HB3 0.04 0.07 0.11 -0.04 3.20 3.38 2djrA3 HIS 24 HD2 0.04 0.02 0.06 -0.04 6.97 7.05 2djrA3 HIS 24 HE1 -0.04 0.19 -0.11 -0.04 7.75 7.75 2djrA3 PRO 25 HA 0.14 0.20 0.38 -0.51 4.44 4.64 2djrA3 PRO 25 HB2 0.07 0.09 0.06 -0.04 2.28 2.45 2djrA3 PRO 25 HB3 0.08 -0.28 0.26 -0.04 2.02 2.04 2djrA3 PRO 25 HG2 0.07 0.06 0.03 -0.04 2.03 2.15 2djrA3 PRO 25 HG3 0.06 0.05 0.11 -0.04 2.03 2.21 2djrA3 PRO 25 HD2 0.16 0.09 0.23 -0.04 3.68 4.12 2djrA3 PRO 25 HD3 0.12 0.16 0.24 -0.04 3.65 4.13 2djrA3 ASN 26 H 0.31 0.01 -0.65 -0.55 8.53 7.65 2djrA3 ASN 26 HA 0.09 0.21 0.79 -0.75 4.76 5.10 2djrA3 ASN 26 HB2 0.07 -0.03 0.12 -0.04 2.88 3.01 2djrA3 ASN 26 HB3 0.04 0.06 0.15 -0.04 2.79 2.99 2djrA3 ASN 26 HD21 0.03 -0.04 0.01 -0.04 7.03 6.99 2djrA3 ASN 26 HD22 0.00 0.04 -0.03 -0.04 7.74 7.71 2djrA3 GLN 27 H 0.02 0.25 -0.43 -0.55 8.47 7.76 2djrA3 GLN 27 HA -0.02 0.12 0.70 -0.75 4.36 4.41 2djrA3 GLN 27 HB2 -0.61 0.13 0.01 -0.04 2.15 1.64 2djrA3 GLN 27 HB3 -0.23 -0.06 0.08 -0.04 2.02 1.77 2djrA3 GLN 27 HG2 -0.18 0.00 -0.06 -0.04 2.40 2.11 2djrA3 GLN 27 HG3 -0.17 -0.03 -0.14 -0.04 2.39 2.02 2djrA3 GLN 27 HE21 -0.09 0.01 0.05 -0.04 6.97 6.90 2djrA3 GLN 27 HE22 -0.05 -0.01 0.01 -0.04 7.69 7.60 2djrA3 TYR 28 H 0.09 0.15 0.09 -0.55 8.29 8.06 2djrA3 TYR 28 HA 0.01 0.16 0.77 -0.75 4.56 4.75 2djrA3 TYR 28 HB2 -0.05 0.03 -0.05 -0.04 3.06 2.95 2djrA3 TYR 28 HB3 -0.02 -0.03 -0.14 -0.04 2.98 2.75 2djrA3 TYR 28 HD2 -0.07 -0.09 -0.28 -0.04 7.15 6.67 2djrA3 TYR 28 HE2 -0.04 0.01 -0.06 -0.04 6.85 6.72 2djrA3 ALA 29 H 0.19 0.16 -0.10 -0.55 8.40 8.10 2djrA3 ALA 29 HA 0.21 0.20 0.77 -0.75 4.34 4.77 2djrA3 ALA 29 HB3 0.23 0.08 -0.04 -0.04 1.41 1.64 2djrA3 THR 30 H -0.12 0.73 0.04 -0.55 8.28 8.38 2djrA3 THR 30 HA -0.05 0.08 0.49 -0.75 4.39 4.16 2djrA3 THR 30 HB -1.32 0.11 0.15 -0.04 4.32 3.22 2djrA3 THR 30 HG23 -0.01 0.02 -0.27 -0.04 1.22 0.92 2djrA3 CYS 31 H -0.05 0.70 0.24 -0.55 8.50 8.85 2djrA3 CYS 31 HA -1.03 0.25 0.72 -0.75 4.58 3.77 2djrA3 CYS 31 HB2 -0.28 0.25 0.28 -0.04 2.97 3.18 2djrA3 CYS 31 HB3 -0.16 -0.56 0.37 -0.04 2.97 2.58 2djrA3 ARG 32 H -0.30 0.52 -0.12 -0.55 8.46 8.01 2djrA3 ARG 32 HA -0.00 0.12 0.35 -0.75 4.34 4.06 2djrA3 ARG 32 HB2 -0.05 0.00 -0.08 -0.04 1.90 1.73 2djrA3 ARG 32 HB3 -0.01 0.01 0.06 -0.04 1.80 1.82 2djrA3 ARG 32 HG2 0.15 -0.01 -0.13 -0.04 1.67 1.64 2djrA3 ARG 32 HG3 0.09 -0.07 -0.30 -0.04 1.67 1.36 2djrA3 ARG 32 HD2 0.12 0.10 -0.24 -0.04 3.22 3.16 2djrA3 ARG 32 HD3 0.01 0.18 -0.07 -0.04 3.22 3.29 2djrA3 LEU 33 H -0.27 -0.02 -0.43 -0.55 8.37 7.11 2djrA3 LEU 33 HA -0.09 0.21 0.67 -0.75 4.35 4.37 2djrA3 LEU 33 HB2 -0.50 -0.10 0.14 -0.04 1.64 1.15 2djrA3 LEU 33 HB3 -0.65 0.03 -0.02 -0.04 1.64 0.95 2djrA3 LEU 33 HG -0.06 0.00 -0.01 -0.04 1.64 1.54 2djrA3 LEU 33 HD13 -0.89 -0.01 0.03 -0.04 0.93 0.01 2djrA3 LEU 33 HD23 -0.08 0.02 0.01 -0.04 0.89 0.80 2djrA3 CYS 34 H -0.00 -0.11 0.03 -0.55 8.50 7.86 2djrA3 CYS 34 HA 0.07 0.27 0.86 -0.75 4.58 5.03 2djrA3 CYS 34 HB2 0.09 0.06 -0.00 -0.04 2.97 3.07 2djrA3 CYS 34 HB3 0.21 0.01 -0.01 -0.04 2.97 3.13 2djrA3 GLY 35 H -0.02 -0.16 0.17 -0.55 8.43 7.88 2djrA3 GLY 35 HA2 -0.01 0.23 0.27 -0.51 4.01 3.98 2djrA3 GLY 35 HA3 0.01 0.21 0.86 -0.51 4.01 4.57 2djrA3 ARG 36 H -0.02 -0.09 0.22 -0.55 8.46 8.01 2djrA3 ARG 36 HA -0.02 0.23 0.91 -0.75 4.34 4.70 2djrA3 ARG 36 HB2 -0.01 -0.10 0.09 -0.04 1.90 1.84 2djrA3 ARG 36 HB3 -0.08 0.10 -0.05 -0.04 1.80 1.73 2djrA3 ARG 36 HG2 -0.00 0.07 -0.02 -0.04 1.67 1.68 2djrA3 ARG 36 HG3 0.04 -0.00 -0.15 -0.04 1.67 1.52 2djrA3 ARG 36 HD2 0.10 -0.02 -0.03 -0.04 3.22 3.23 2djrA3 ARG 36 HD3 0.01 0.03 -0.00 -0.04 3.22 3.21 2djrA3 GLN 37 H -0.05 0.17 0.16 -0.55 8.47 8.20 2djrA3 GLN 37 HA 0.04 0.30 0.62 -0.75 4.36 4.57 2djrA3 GLN 37 HB2 -0.16 0.01 0.11 -0.04 2.15 2.07 2djrA3 GLN 37 HB3 -0.06 -0.08 -0.09 -0.04 2.02 1.75 2djrA3 GLN 37 HG2 -0.04 0.01 -0.19 -0.04 2.40 2.14 2djrA3 GLN 37 HG3 -0.06 0.03 -0.03 -0.04 2.39 2.29 2djrA3 GLN 37 HE21 -0.04 0.05 -0.05 -0.04 6.97 6.88 2djrA3 GLN 37 HE22 -0.07 0.01 -0.04 -0.04 7.69 7.55 2djrA3 VAL 38 H 0.14 0.65 0.31 -0.55 8.24 8.79 2djrA3 VAL 38 HA 0.09 0.16 0.87 -0.75 4.13 4.50 2djrA3 VAL 38 HB -0.08 -0.04 0.07 -0.04 2.12 2.03 2djrA3 VAL 38 HG13 -0.13 0.01 -0.25 -0.04 0.97 0.57 2djrA3 VAL 38 HG23 -0.17 0.08 -0.28 -0.04 0.95 0.54 2djrA3 SER 39 H 0.10 0.21 0.09 -0.55 8.46 8.32 2djrA3 SER 39 HA -0.22 0.07 0.74 -0.75 4.49 4.32 2djrA3 SER 39 HB2 -0.51 0.07 0.02 -0.04 3.95 3.49 2djrA3 SER 39 HB3 -1.81 -0.00 0.06 -0.04 3.93 2.14 2djrA3 ARG 40 H -0.10 0.12 0.19 -0.55 8.46 8.12 2djrA3 ARG 40 HA -0.09 0.21 0.93 -0.75 4.34 4.63 2djrA3 ARG 40 HB2 -0.10 -0.09 0.05 -0.04 1.90 1.72 2djrA3 ARG 40 HB3 -0.23 -0.07 -0.09 -0.04 1.80 1.37 2djrA3 ARG 40 HG2 0.05 0.20 0.00 -0.04 1.67 1.88 2djrA3 ARG 40 HG3 0.02 -0.04 -0.08 -0.04 1.67 1.54 2djrA3 ARG 40 HD2 0.23 0.05 -0.06 -0.04 3.22 3.40 2djrA3 ARG 40 HD3 -0.37 -0.05 -0.06 -0.04 3.22 2.70 2djrA3 GLY 41 H -0.04 0.01 0.13 -0.55 8.43 7.99 2djrA3 GLY 41 HA2 -0.03 0.07 0.30 -0.51 4.01 3.84 2djrA3 GLY 41 HA3 -0.01 0.19 0.70 -0.51 4.01 4.38 2djrA3 PRO 42 HA -0.02 0.19 0.51 -0.51 4.44 4.61 2djrA3 PRO 42 HB2 -0.08 0.04 0.01 -0.04 2.28 2.21 2djrA3 PRO 42 HB3 -0.10 0.04 0.14 -0.04 2.02 2.06 2djrA3 PRO 42 HG2 -0.02 0.02 0.11 -0.04 2.03 2.10 2djrA3 PRO 42 HG3 -0.02 0.06 0.10 -0.04 2.03 2.12 2djrA3 PRO 42 HD2 -0.01 0.13 0.22 -0.04 3.68 3.98 2djrA3 PRO 42 HD3 -0.01 0.14 0.18 -0.04 3.65 3.92 2djrA3 GLY 43 H 0.00 0.12 -0.18 -0.55 8.43 7.82 2djrA3 GLY 43 HA2 0.01 0.24 0.90 -0.51 4.01 4.64 2djrA3 GLY 43 HA3 0.00 0.00 0.30 -0.51 4.01 3.81 2djrA3 VAL 44 H 0.08 0.31 -0.12 -0.55 8.24 7.96 2djrA3 VAL 44 HA 0.06 0.15 0.90 -0.75 4.13 4.49 2djrA3 VAL 44 HB 0.07 0.03 -0.22 -0.04 2.12 1.96 2djrA3 VAL 44 HG13 0.28 0.05 -0.02 -0.04 0.97 1.24 2djrA3 VAL 44 HG23 0.10 -0.02 -0.21 -0.04 0.95 0.78 2djrA3 ASN 45 H 0.06 0.14 0.08 -0.55 8.53 8.27 2djrA3 ASN 45 HA 0.11 0.23 0.96 -0.75 4.76 5.30 2djrA3 ASN 45 HB2 0.04 -0.09 0.13 -0.04 2.88 2.92 2djrA3 ASN 45 HB3 0.05 0.06 0.02 -0.04 2.79 2.88 2djrA3 ASN 45 HD21 0.03 -0.04 -0.28 -0.04 7.03 6.71 2djrA3 ASN 45 HD22 0.02 0.05 -0.17 -0.04 7.74 7.59 2djrA3 VAL 46 H 0.04 0.08 0.17 -0.55 8.24 7.98 2djrA3 VAL 46 HA 0.05 0.19 0.84 -0.75 4.13 4.46 2djrA3 VAL 46 HB 0.02 -0.06 0.17 -0.04 2.12 2.20 2djrA3 VAL 46 HG13 0.03 0.01 -0.08 -0.04 0.97 0.89 2djrA3 VAL 46 HG23 0.02 -0.00 -0.01 -0.04 0.95 0.91 2djrA3 GLY 47 H 0.01 0.12 0.16 -0.55 8.43 8.17 2djrA3 GLY 47 HA2 -0.02 0.04 0.37 -0.51 4.01 3.89 2djrA3 GLY 47 HA3 0.00 0.21 0.65 -0.51 4.01 4.36 2djrA3 THR 48 H -0.03 0.19 0.07 -0.55 8.28 7.96 2djrA3 THR 48 HA -0.09 0.06 0.43 -0.75 4.39 4.04 2djrA3 THR 48 HB -0.01 0.01 0.16 -0.04 4.32 4.44 2djrA3 THR 48 HG23 0.01 0.03 -0.12 -0.04 1.22 1.10 2djrA3 THR 49 H 0.17 0.43 0.19 -0.55 8.28 8.52 2djrA3 THR 49 HA -0.01 0.08 0.22 -0.75 4.39 3.93 2djrA3 THR 49 HB -0.00 -0.20 0.05 -0.04 4.32 4.13 2djrA3 THR 49 HG23 -0.43 -0.01 -0.10 -0.04 1.22 0.64 2djrA3 ALA 50 H -0.09 0.20 0.14 -0.55 8.40 8.11 2djrA3 ALA 50 HA -0.04 0.12 0.35 -0.75 4.34 4.01 2djrA3 ALA 50 HB3 -0.13 0.02 0.02 -0.04 1.41 1.28 2djrA3 LEU 51 H -0.47 0.02 -0.63 -0.55 8.37 6.74 2djrA3 LEU 51 HA -0.71 0.08 0.25 -0.75 4.35 3.21 2djrA3 LEU 51 HB2 -0.94 -0.10 -0.14 -0.04 1.64 0.42 2djrA3 LEU 51 HB3 -1.76 0.09 -0.17 -0.04 1.64 -0.25 2djrA3 LEU 51 HG -1.08 -0.08 -0.13 -0.04 1.64 0.31 2djrA3 LEU 51 HD13 -2.11 0.00 -0.27 -0.04 0.93 -1.49 2djrA3 LEU 51 HD23 -1.55 0.02 -0.13 -0.04 0.89 -0.81 2djrA3 TRP 52 H -0.14 0.43 -0.19 -0.55 7.97 7.53 2djrA3 TRP 52 HA -0.07 -0.02 0.34 -0.75 4.62 4.12 2djrA3 TRP 52 HB2 -0.10 0.18 -0.06 -0.04 3.23 3.21 2djrA3 TRP 52 HB3 -0.06 0.06 -0.10 -0.04 3.23 3.09 2djrA3 TRP 52 HD1 -0.14 0.00 0.06 -0.04 7.22 7.11 2djrA3 TRP 52 HE1 -0.06 -0.16 0.04 -0.04 10.20 9.98 2djrA3 TRP 52 HE3 -0.06 0.03 -0.02 -0.04 7.59 7.49 2djrA3 TRP 52 HZ2 -0.10 -0.09 -0.04 -0.04 7.44 7.17 2djrA3 TRP 52 HZ3 -0.11 0.08 -0.06 -0.04 7.13 7.01 2djrA3 TRP 52 HH2 -0.69 0.09 -0.09 -0.04 7.19 6.46 2djrA3 LYS 53 H 0.13 0.31 -0.31 -0.55 8.42 7.99 2djrA3 LYS 53 HA 0.09 0.03 0.28 -0.75 4.32 3.97 2djrA3 LYS 53 HB2 0.04 0.22 0.11 -0.04 1.87 2.20 2djrA3 LYS 53 HB3 0.05 -0.01 -0.01 -0.04 1.79 1.78 2djrA3 LYS 53 HG2 0.04 -0.01 -0.00 -0.04 1.46 1.44 2djrA3 LYS 53 HG3 0.05 0.03 -0.05 -0.04 1.46 1.45 2djrA3 LYS 53 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 2djrA3 LYS 53 HD3 0.01 -0.01 0.00 -0.04 1.68 1.65 2djrA3 LYS 53 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 2djrA3 LYS 53 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.93 2djrA3 HIS 54 H 0.12 0.41 -0.36 -0.55 8.41 8.03 2djrA3 HIS 54 HA 0.04 0.07 0.49 -0.75 4.63 4.47 2djrA3 HIS 54 HB2 0.06 0.01 0.05 -0.04 3.26 3.34 2djrA3 HIS 54 HB3 0.16 0.15 0.15 -0.04 3.20 3.62 2djrA3 HIS 54 HD2 0.37 0.00 -0.08 -0.04 6.97 7.22 2djrA3 HIS 54 HE1 0.01 0.03 -0.02 -0.04 7.75 7.73 2djrA3 LEU 55 H 0.15 0.60 0.03 -0.55 8.37 8.60 2djrA3 LEU 55 HA 0.17 -0.03 0.46 -0.75 4.35 4.20 2djrA3 LEU 55 HB2 0.02 0.09 0.18 -0.04 1.64 1.89 2djrA3 LEU 55 HB3 -0.12 -0.00 -0.01 -0.04 1.64 1.46 2djrA3 LEU 55 HG 0.23 0.11 0.01 -0.04 1.64 1.95 2djrA3 LEU 55 HD13 -0.55 -0.01 -0.11 -0.04 0.93 0.22 2djrA3 LEU 55 HD23 -0.41 -0.00 0.02 -0.04 0.89 0.46 2djrA3 LYS 56 H 0.11 0.83 -0.05 -0.55 8.42 8.76 2djrA3 LYS 56 HA 0.05 0.01 0.36 -0.75 4.32 3.99 2djrA3 LYS 56 HB2 0.08 0.07 -0.04 -0.04 1.87 1.94 2djrA3 LYS 56 HB3 0.06 0.00 0.10 -0.04 1.79 1.91 2djrA3 LYS 56 HG2 0.16 0.04 0.01 -0.04 1.46 1.62 2djrA3 LYS 56 HG3 0.27 -0.07 0.01 -0.04 1.46 1.62 2djrA3 LYS 56 HD2 0.26 -0.13 -0.12 -0.04 1.69 1.67 2djrA3 LYS 56 HD3 0.13 0.00 -0.24 -0.04 1.68 1.54 2djrA3 LYS 56 HE2 0.02 0.05 0.01 -0.04 2.99 3.03 2djrA3 LYS 56 HE3 -0.06 0.01 -0.04 -0.04 2.99 2.86 2djrA3 SER 57 H -0.03 0.09 -0.88 -0.55 8.46 7.10 2djrA3 SER 57 HA -0.03 0.10 0.64 -0.75 4.49 4.44 2djrA3 SER 57 HB2 -0.00 0.13 0.16 -0.04 3.95 4.20 2djrA3 SER 57 HB3 -0.10 0.02 0.30 -0.04 3.93 4.11 2djrA3 MET 58 H -0.26 0.35 0.09 -0.55 8.47 8.10 2djrA3 MET 58 HA -0.18 0.23 0.97 -0.75 4.52 4.78 2djrA3 MET 58 HB2 -0.34 -0.01 0.08 -0.04 2.15 1.83 2djrA3 MET 58 HB3 -0.30 0.02 -0.02 -0.04 2.03 1.68 2djrA3 MET 58 HG2 -0.97 0.13 0.09 -0.04 2.63 1.84 2djrA3 MET 58 HG3 -1.25 -0.00 0.00 -0.04 2.56 1.27 2djrA3 MET 58 HE3 -0.07 0.01 -0.01 -0.04 2.10 1.98 2djrA3 HIS 59 H -0.25 0.22 0.28 -0.55 8.41 8.11 2djrA3 HIS 59 HA -0.08 0.10 0.80 -0.75 4.63 4.70 2djrA3 HIS 59 HB2 -0.16 0.01 0.30 -0.04 3.26 3.37 2djrA3 HIS 59 HB3 -0.15 -0.10 0.24 -0.04 3.20 3.15 2djrA3 HIS 59 HD2 -0.07 0.03 -0.01 -0.04 6.97 6.88 2djrA3 HIS 59 HE1 0.00 -0.11 -0.01 -0.04 7.75 7.59 2djrA3 ARG 60 H -0.04 0.17 -0.72 -0.55 8.46 7.32 2djrA3 ARG 60 HA 0.04 0.03 0.37 -0.75 4.34 4.02 2djrA3 ARG 60 HB2 -0.00 0.40 0.02 -0.04 1.90 2.27 2djrA3 ARG 60 HB3 -0.01 -0.02 -0.04 -0.04 1.80 1.68 2djrA3 ARG 60 HG2 0.01 -0.05 -0.24 -0.04 1.67 1.35 2djrA3 ARG 60 HG3 0.02 -0.03 0.08 -0.04 1.67 1.70 2djrA3 ARG 60 HD2 0.00 0.07 0.05 -0.04 3.22 3.30 2djrA3 ARG 60 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.18 2djrA3 GLU 61 H 0.01 0.17 -0.32 -0.55 8.60 7.90 2djrA3 GLU 61 HA 0.02 0.11 0.46 -0.75 4.29 4.13 2djrA3 GLU 61 HB2 0.01 0.01 0.07 -0.04 2.09 2.15 2djrA3 GLU 61 HB3 0.02 0.04 -0.05 -0.04 1.99 1.95 2djrA3 GLU 61 HG2 0.01 0.02 0.00 -0.04 2.34 2.33 2djrA3 GLU 61 HG3 0.00 -0.02 -0.04 -0.04 2.34 2.24 2djrA3 GLU 62 H 0.04 0.08 -0.20 -0.55 8.60 7.98 2djrA3 GLU 62 HA 0.04 0.07 0.38 -0.75 4.29 4.02 2djrA3 GLU 62 HB2 0.04 -0.00 0.11 -0.04 2.09 2.20 2djrA3 GLU 62 HB3 -0.00 0.09 0.18 -0.04 1.99 2.23 2djrA3 GLU 62 HG2 -0.17 -0.02 -0.04 -0.04 2.34 2.07 2djrA3 GLU 62 HG3 -0.01 0.00 -0.30 -0.04 2.34 1.99 2djrA3 LEU 63 H 0.03 0.58 -0.18 -0.55 8.37 8.26 2djrA3 LEU 63 HA 0.14 0.00 0.40 -0.75 4.35 4.14 2djrA3 LEU 63 HB2 0.11 0.09 0.14 -0.04 1.64 1.94 2djrA3 LEU 63 HB3 0.26 0.09 0.08 -0.04 1.64 2.03 2djrA3 LEU 63 HG 0.01 0.26 -0.10 -0.04 1.64 1.76 2djrA3 LEU 63 HD13 0.25 -0.05 -0.22 -0.04 0.93 0.86 2djrA3 LEU 63 HD23 -0.17 -0.04 -0.06 -0.04 0.89 0.58 2djrA3 GLU 64 H 0.07 0.49 -0.07 -0.55 8.60 8.54 2djrA3 GLU 64 HA 0.05 -0.09 0.23 -0.75 4.29 3.73 2djrA3 GLU 64 HB2 0.03 0.07 0.14 -0.04 2.09 2.29 2djrA3 GLU 64 HB3 0.02 -0.03 -0.04 -0.04 1.99 1.91 2djrA3 GLU 64 HG2 0.04 -0.07 0.02 -0.04 2.34 2.28 2djrA3 GLU 64 HG3 0.04 0.30 0.15 -0.04 2.34 2.79 2djrA3 LYS 65 H 0.04 0.51 -0.34 -0.55 8.42 8.07 2djrA3 LYS 65 HA 0.02 -0.03 0.30 -0.75 4.32 3.86 2djrA3 LYS 65 HB2 0.03 0.10 0.11 -0.04 1.87 2.07 2djrA3 LYS 65 HB3 0.04 0.09 0.11 -0.04 1.79 2.00 2djrA3 LYS 65 HG2 0.03 0.01 -0.15 -0.04 1.46 1.31 2djrA3 LYS 65 HG3 0.02 -0.05 0.02 -0.04 1.46 1.42 2djrA3 LYS 65 HD2 0.03 -0.00 -0.02 -0.04 1.69 1.66 2djrA3 LYS 65 HD3 0.03 -0.03 -0.03 -0.04 1.68 1.60 2djrA3 LYS 65 HE2 0.02 0.03 -0.05 -0.04 2.99 2.96 2djrA3 LYS 65 HE3 0.02 -0.04 -0.04 -0.04 2.99 2.89 2djrA3 SER 66 H 0.07 0.37 -0.23 -0.55 8.46 8.12 2djrA3 SER 66 HA 0.03 0.01 0.47 -0.75 4.49 4.25 2djrA3 SER 66 HB2 0.16 0.04 0.19 -0.04 3.95 4.30 2djrA3 SER 66 HB3 0.07 -0.06 -0.03 -0.04 3.93 3.87 2djrA3 GLY 67 H -0.01 0.46 0.08 -0.55 8.43 8.41 2djrA3 GLY 67 HA2 -0.05 0.08 0.21 -0.51 4.01 3.75 2djrA3 GLY 67 HA3 -0.13 0.13 0.76 -0.51 4.01 4.26 2djrA3 HIS 68 H 0.07 0.41 -0.08 -0.55 8.41 8.27 2djrA3 HIS 68 HA 0.06 0.14 0.87 -0.75 4.63 4.94 2djrA3 HIS 68 HB2 0.25 -0.01 0.09 -0.04 3.26 3.55 2djrA3 HIS 68 HB3 0.29 -0.05 -0.01 -0.04 3.20 3.39 2djrA3 HIS 68 HD2 0.24 0.03 -0.08 -0.04 6.97 7.12 2djrA3 HIS 68 HE1 0.20 0.00 -0.08 -0.04 7.75 7.83 2djrA3 GLY 69 H 0.04 0.13 -0.05 -0.55 8.43 8.00 2djrA3 GLY 69 HA2 0.04 0.25 0.95 -0.51 4.01 4.74 2djrA3 GLY 69 HA3 0.02 0.07 0.25 -0.51 4.01 3.84 2djrA3 GLN 70 H -0.01 0.09 0.06 -0.55 8.47 8.07 2djrA3 GLN 70 HA -0.05 0.22 0.54 -0.75 4.36 4.31 2djrA3 GLN 70 HB2 -0.04 0.07 0.16 -0.04 2.15 2.31 2djrA3 GLN 70 HB3 -0.02 0.00 0.08 -0.04 2.02 2.03 2djrA3 GLN 70 HG2 -0.02 -0.08 0.05 -0.04 2.40 2.31 2djrA3 GLN 70 HG3 -0.03 0.01 -0.05 -0.04 2.39 2.28 2djrA3 GLN 70 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.91 2djrA3 GLN 70 HE22 -0.01 0.01 0.00 -0.04 7.69 7.66 2djrA3 SER 71 H -0.13 0.18 -1.03 -0.55 8.46 6.94 2djrA3 SER 71 HA -0.18 0.02 0.42 -0.75 4.49 4.00 2djrA3 SER 71 HB2 -0.77 -0.05 -0.06 -0.04 3.95 3.03 2djrA3 SER 71 HB3 -0.34 -0.05 -0.09 -0.04 3.93 3.41 2djrA3 GLY 72 H -0.17 0.08 0.09 -0.55 8.43 7.89 2djrA3 GLY 72 HA2 -0.15 -0.01 0.34 -0.51 4.01 3.68 2djrA3 GLY 72 HA3 -0.18 0.17 0.69 -0.51 4.01 4.18 2djrA3 PRO 73 HA -0.04 0.13 0.45 -0.51 4.44 4.48 2djrA3 PRO 73 HB2 -0.03 0.06 -0.00 -0.04 2.28 2.27 2djrA3 PRO 73 HB3 -0.03 0.04 0.11 -0.04 2.02 2.10 2djrA3 PRO 73 HG2 -0.04 -0.02 0.14 -0.04 2.03 2.07 2djrA3 PRO 73 HG3 -0.03 0.04 0.11 -0.04 2.03 2.11 2djrA3 PRO 73 HD2 -0.08 0.07 0.19 -0.04 3.68 3.82 2djrA3 PRO 73 HD3 -0.06 0.14 0.19 -0.04 3.65 3.87 2djrA3 SER 74 H -0.05 0.10 -0.10 -0.55 8.46 7.86 2djrA3 SER 74 HA -0.03 0.25 0.87 -0.75 4.49 4.82 2djrA3 SER 74 HB2 -0.03 -0.04 0.17 -0.04 3.95 4.01 2djrA3 SER 74 HB3 -0.02 -0.00 0.06 -0.04 3.93 3.92 2djrA3 SER 75 H -0.04 0.32 -0.16 -0.55 8.46 8.03 2djrA3 SER 75 HA -0.05 0.12 0.75 -0.75 4.49 4.55 2djrA3 SER 75 HB2 -0.05 -0.02 0.14 -0.04 3.95 3.98 2djrA3 SER 75 HB3 -0.08 0.08 -0.06 -0.04 3.93 3.82 2djrA3 GLY 76 H -0.03 0.08 -0.61 -0.55 8.43 7.33 2djrA3 GLY 76 HA2 -0.02 0.03 0.11 -0.51 4.01 3.63 2djrA3 GLY 76 HA3 -0.02 0.10 0.14 -0.51 4.01 3.73