============================================================================= 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 1.457 -4.157 8.719 -99.200 -91.000 TRP6 11 1.020 -0.492 -4.184 7.389 -99.200 -91.000 TYR 13 0.840 4.348 5.564 8.270 -99.200 -91.000 PHE 14 1.000 0.109 1.916 3.895 -99.200 -91.000 HIS 15 0.900 -7.995 1.553 8.512 -99.200 -91.000 HIS 23 0.900 -15.171 -11.853 -0.740 -99.200 -91.000 HIS 24 0.900 -9.193 -13.431 6.475 -99.200 -91.000 TYR 28 0.840 -8.232 -4.406 -1.997 -99.200 -91.000 TRP 52 1.040 8.182 -0.669 4.864 -99.200 -91.000 TRP6 52 1.020 9.015 1.221 6.007 -99.200 -91.000 HIS 54 0.900 0.570 4.613 -0.943 -99.200 -91.000 HIS 59 0.900 2.090 8.721 1.898 -99.200 -91.000 HIS 68 0.900 9.899 6.055 10.162 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2djrA20 GLY 1 HA2 0.01 -0.04 0.19 -0.51 4.01 3.66 2djrA20 GLY 1 HA3 0.02 0.04 0.20 -0.51 4.01 3.76 2djrA20 SER 2 H 0.01 0.13 0.10 -0.55 8.46 8.15 2djrA20 SER 2 HA 0.01 -0.01 0.32 -0.75 4.49 4.06 2djrA20 SER 2 HB2 0.01 -0.06 -0.15 -0.04 3.95 3.71 2djrA20 SER 2 HB3 0.02 0.16 0.12 -0.04 3.93 4.18 2djrA20 SER 3 H 0.01 0.08 -0.25 -0.55 8.46 7.76 2djrA20 SER 3 HA 0.01 -0.01 0.21 -0.75 4.49 3.96 2djrA20 SER 3 HB2 0.01 -0.02 0.18 -0.04 3.95 4.08 2djrA20 SER 3 HB3 0.01 -0.05 0.01 -0.04 3.93 3.87 2djrA20 GLY 4 H 0.02 0.42 -0.53 -0.55 8.43 7.80 2djrA20 GLY 4 HA2 0.03 -0.08 0.44 -0.51 4.01 3.89 2djrA20 GLY 4 HA3 0.03 0.07 0.31 -0.51 4.01 3.91 2djrA20 SER 5 H 0.05 0.12 0.15 -0.55 8.46 8.23 2djrA20 SER 5 HA 0.05 0.21 0.95 -0.75 4.49 4.95 2djrA20 SER 5 HB2 0.08 -0.05 0.10 -0.04 3.95 4.04 2djrA20 SER 5 HB3 0.08 0.04 0.03 -0.04 3.93 4.05 2djrA20 SER 6 H 0.06 0.18 0.15 -0.55 8.46 8.29 2djrA20 SER 6 HA 0.10 0.18 0.90 -0.75 4.49 4.91 2djrA20 SER 6 HB2 0.03 0.06 0.05 -0.04 3.95 4.06 2djrA20 SER 6 HB3 0.04 -0.09 0.12 -0.04 3.93 3.96 2djrA20 GLY 7 H 0.12 0.18 0.17 -0.55 8.43 8.36 2djrA20 GLY 7 HA2 0.23 0.04 0.37 -0.51 4.01 4.14 2djrA20 GLY 7 HA3 0.12 0.17 0.48 -0.51 4.01 4.26 2djrA20 SER 8 H 0.25 0.11 -0.10 -0.55 8.46 8.18 2djrA20 SER 8 HA 0.28 0.20 0.80 -0.75 4.49 5.01 2djrA20 SER 8 HB2 0.43 0.02 0.07 -0.04 3.95 4.42 2djrA20 SER 8 HB3 0.25 0.12 -0.13 -0.04 3.93 4.12 2djrA20 GLU 9 H 0.35 0.04 -0.02 -0.55 8.60 8.43 2djrA20 GLU 9 HA 0.13 0.14 0.36 -0.75 4.29 4.16 2djrA20 GLU 9 HB2 0.28 0.01 0.12 -0.04 2.09 2.46 2djrA20 GLU 9 HB3 0.51 0.02 -0.01 -0.04 1.99 2.47 2djrA20 GLU 9 HG2 0.17 0.07 -0.05 -0.04 2.34 2.49 2djrA20 GLU 9 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.27 2djrA20 ALA 10 H -0.06 0.08 -0.62 -0.55 8.40 7.25 2djrA20 ALA 10 HA -0.67 0.10 0.27 -0.75 4.34 3.29 2djrA20 ALA 10 HB3 -1.70 0.02 -0.04 -0.04 1.41 -0.35 2djrA20 TRP 11 H 0.01 0.46 -0.34 -0.55 7.97 7.55 2djrA20 TRP 11 HA 0.06 -0.02 0.30 -0.75 4.62 4.21 2djrA20 TRP 11 HB2 -0.01 0.25 0.14 -0.04 3.23 3.57 2djrA20 TRP 11 HB3 0.01 0.05 -0.00 -0.04 3.23 3.24 2djrA20 TRP 11 HD1 0.03 0.02 0.11 -0.04 7.22 7.34 2djrA20 TRP 11 HE1 0.01 -0.00 0.01 -0.04 10.20 10.17 2djrA20 TRP 11 HE3 0.07 0.13 -0.06 -0.04 7.59 7.68 2djrA20 TRP 11 HZ2 -0.03 0.00 -0.04 -0.04 7.44 7.34 2djrA20 TRP 11 HZ3 0.01 -0.07 -0.18 -0.04 7.13 6.85 2djrA20 TRP 11 HH2 -0.04 0.00 -0.10 -0.04 7.19 7.01 2djrA20 GLU 12 H 0.02 0.39 -0.49 -0.55 8.60 7.98 2djrA20 GLU 12 HA -0.06 0.05 0.38 -0.75 4.29 3.91 2djrA20 GLU 12 HB2 -0.66 0.09 0.06 -0.04 2.09 1.54 2djrA20 GLU 12 HB3 -0.41 -0.03 0.08 -0.04 1.99 1.59 2djrA20 GLU 12 HG2 -0.03 -0.04 0.11 -0.04 2.34 2.34 2djrA20 GLU 12 HG3 -0.12 -0.05 0.08 -0.04 2.34 2.20 2djrA20 TYR 13 H 0.04 0.59 -0.51 -0.55 8.29 7.86 2djrA20 TYR 13 HA -0.23 0.18 0.78 -0.75 4.56 4.53 2djrA20 TYR 13 HB2 -0.29 0.06 0.08 -0.04 3.06 2.86 2djrA20 TYR 13 HB3 -0.51 -0.14 0.17 -0.04 2.98 2.45 2djrA20 TYR 13 HD2 -0.32 0.06 0.01 -0.04 7.15 6.86 2djrA20 TYR 13 HE2 -0.33 -0.01 -0.14 -0.04 6.85 6.32 2djrA20 PHE 14 H 0.19 0.78 -0.24 -0.55 8.34 8.51 2djrA20 PHE 14 HA 0.06 0.15 0.63 -0.75 4.62 4.71 2djrA20 PHE 14 HB2 0.09 -0.03 -0.10 -0.04 3.15 3.06 2djrA20 PHE 14 HB3 0.08 -0.10 -0.20 -0.04 3.06 2.81 2djrA20 PHE 14 HD2 -0.11 0.11 -0.35 -0.04 7.28 6.89 2djrA20 PHE 14 HE2 -0.21 -0.01 -0.07 -0.04 7.38 7.05 2djrA20 PHE 14 HZ 0.18 -0.02 0.01 -0.04 7.32 7.44 2djrA20 HIS 15 H 0.13 0.51 0.19 -0.55 8.41 8.69 2djrA20 HIS 15 HA 0.16 0.12 0.87 -0.75 4.63 5.02 2djrA20 HIS 15 HB2 0.04 0.02 0.08 -0.04 3.26 3.36 2djrA20 HIS 15 HB3 0.06 0.02 -0.18 -0.04 3.20 3.05 2djrA20 HIS 15 HD2 0.02 0.04 -0.11 -0.04 6.97 6.87 2djrA20 HIS 15 HE1 0.03 -0.04 -0.13 -0.04 7.75 7.56 2djrA20 LEU 16 H 0.13 0.14 0.16 -0.55 8.37 8.25 2djrA20 LEU 16 HA 0.11 0.10 0.70 -0.75 4.35 4.50 2djrA20 LEU 16 HB2 -0.02 -0.04 0.14 -0.04 1.64 1.68 2djrA20 LEU 16 HB3 0.03 0.31 0.18 -0.04 1.64 2.12 2djrA20 LEU 16 HG 0.04 -0.10 0.01 -0.04 1.64 1.55 2djrA20 LEU 16 HD13 -0.32 0.00 0.01 -0.04 0.93 0.57 2djrA20 LEU 16 HD23 0.18 0.00 -0.07 -0.04 0.89 0.96 2djrA20 ALA 17 H 0.09 0.18 0.30 -0.55 8.40 8.42 2djrA20 ALA 17 HA 0.18 0.18 0.80 -0.75 4.34 4.75 2djrA20 ALA 17 HB3 0.09 -0.00 0.09 -0.04 1.41 1.54 2djrA20 PRO 18 HA -0.00 0.04 0.46 -0.51 4.44 4.43 2djrA20 PRO 18 HB2 0.00 -0.00 -0.07 -0.04 2.28 2.17 2djrA20 PRO 18 HB3 -0.00 0.05 0.09 -0.04 2.02 2.12 2djrA20 PRO 18 HG2 0.02 0.01 0.06 -0.04 2.03 2.08 2djrA20 PRO 18 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 2djrA20 PRO 18 HD2 0.08 0.07 0.24 -0.04 3.68 4.03 2djrA20 PRO 18 HD3 0.05 0.22 0.23 -0.04 3.65 4.12 2djrA20 ALA 19 H -0.01 0.18 0.12 -0.55 8.40 8.14 2djrA20 ALA 19 HA 0.04 0.22 0.86 -0.75 4.34 4.70 2djrA20 ALA 19 HB3 0.04 -0.01 -0.20 -0.04 1.41 1.21 2djrA20 ARG 20 H 0.02 0.27 -0.02 -0.55 8.46 8.18 2djrA20 ARG 20 HA 0.01 0.16 0.89 -0.75 4.34 4.63 2djrA20 ARG 20 HB2 0.01 0.03 0.13 -0.04 1.90 2.03 2djrA20 ARG 20 HB3 0.00 0.05 0.01 -0.04 1.80 1.82 2djrA20 ARG 20 HG2 0.00 0.04 -0.05 -0.04 1.67 1.62 2djrA20 ARG 20 HG3 0.00 0.02 -0.22 -0.04 1.67 1.43 2djrA20 ARG 20 HD2 0.01 0.02 -0.20 -0.04 3.22 3.00 2djrA20 ARG 20 HD3 0.01 -0.11 -0.18 -0.04 3.22 2.91 2djrA20 ALA 21 H 0.01 0.21 0.03 -0.55 8.40 8.10 2djrA20 ALA 21 HA -0.01 0.04 0.26 -0.75 4.34 3.88 2djrA20 ALA 21 HB3 -0.00 0.07 0.04 -0.04 1.41 1.47 2djrA20 GLY 22 H 0.02 -0.03 -0.43 -0.55 8.43 7.44 2djrA20 GLY 22 HA2 -0.04 0.29 0.86 -0.51 4.01 4.61 2djrA20 GLY 22 HA3 0.09 -0.09 0.19 -0.51 4.01 3.70 2djrA20 HIS 23 H 0.20 -0.00 0.02 -0.55 8.41 8.08 2djrA20 HIS 23 HA 0.06 0.26 0.89 -0.75 4.63 5.08 2djrA20 HIS 23 HB2 0.09 -0.06 0.10 -0.04 3.26 3.34 2djrA20 HIS 23 HB3 0.06 0.04 0.00 -0.04 3.20 3.26 2djrA20 HIS 23 HD2 0.04 -0.09 -0.19 -0.04 6.97 6.69 2djrA20 HIS 23 HE1 0.03 -0.00 -0.04 -0.04 7.75 7.69 2djrA20 HIS 24 H 0.23 0.13 0.12 -0.55 8.41 8.34 2djrA20 HIS 24 HA 0.05 0.15 0.44 -0.75 4.63 4.52 2djrA20 HIS 24 HB2 0.07 0.17 -0.38 -0.04 3.26 3.07 2djrA20 HIS 24 HB3 0.05 -0.04 -0.14 -0.04 3.20 3.03 2djrA20 HIS 24 HD2 0.02 0.08 0.13 -0.04 6.97 7.16 2djrA20 HIS 24 HE1 0.01 0.01 0.00 -0.04 7.75 7.72 2djrA20 PRO 25 HA -0.02 0.21 0.44 -0.51 4.44 4.57 2djrA20 PRO 25 HB2 -0.11 0.08 0.07 -0.04 2.28 2.28 2djrA20 PRO 25 HB3 -0.08 -0.16 0.21 -0.04 2.02 1.94 2djrA20 PRO 25 HG2 -0.41 0.07 -0.00 -0.04 2.03 1.64 2djrA20 PRO 25 HG3 -0.22 0.06 0.09 -0.04 2.03 1.92 2djrA20 PRO 25 HD2 -1.30 0.15 0.21 -0.04 3.68 2.70 2djrA20 PRO 25 HD3 -0.21 0.14 0.17 -0.04 3.65 3.72 2djrA20 ASN 26 H 0.00 0.00 -0.94 -0.55 8.53 7.05 2djrA20 ASN 26 HA 0.06 0.20 0.86 -0.75 4.76 5.12 2djrA20 ASN 26 HB2 0.03 -0.00 -0.10 -0.04 2.88 2.76 2djrA20 ASN 26 HB3 0.29 0.01 0.13 -0.04 2.79 3.18 2djrA20 ASN 26 HD21 0.12 -0.03 -0.03 -0.04 7.03 7.05 2djrA20 ASN 26 HD22 0.12 0.00 0.03 -0.04 7.74 7.85 2djrA20 GLN 27 H 0.10 0.18 -0.10 -0.55 8.47 8.10 2djrA20 GLN 27 HA -0.01 0.20 0.94 -0.75 4.36 4.74 2djrA20 GLN 27 HB2 0.12 -0.01 -0.02 -0.04 2.15 2.19 2djrA20 GLN 27 HB3 0.10 0.02 -0.05 -0.04 2.02 2.05 2djrA20 GLN 27 HG2 0.14 0.04 0.09 -0.04 2.40 2.63 2djrA20 GLN 27 HG3 0.31 -0.03 0.06 -0.04 2.39 2.68 2djrA20 GLN 27 HE21 0.16 0.01 -0.03 -0.04 6.97 7.06 2djrA20 GLN 27 HE22 0.03 -0.05 -0.01 -0.04 7.69 7.62 2djrA20 TYR 28 H 0.19 0.13 0.17 -0.55 8.29 8.23 2djrA20 TYR 28 HA 0.01 0.18 0.87 -0.75 4.56 4.87 2djrA20 TYR 28 HB2 0.01 0.00 0.01 -0.04 3.06 3.03 2djrA20 TYR 28 HB3 -0.01 0.02 -0.13 -0.04 2.98 2.82 2djrA20 TYR 28 HD2 -0.01 -0.06 -0.24 -0.04 7.15 6.79 2djrA20 TYR 28 HE2 -0.03 0.02 -0.08 -0.04 6.85 6.72 2djrA20 ALA 29 H 0.10 0.48 0.12 -0.55 8.40 8.56 2djrA20 ALA 29 HA 0.16 0.17 0.84 -0.75 4.34 4.75 2djrA20 ALA 29 HB3 0.13 -0.01 -0.04 -0.04 1.41 1.45 2djrA20 THR 30 H -0.12 0.70 0.14 -0.55 8.28 8.45 2djrA20 THR 30 HA -0.03 0.12 0.68 -0.75 4.39 4.39 2djrA20 THR 30 HB -1.37 0.07 0.17 -0.04 4.32 3.14 2djrA20 THR 30 HG23 -0.01 0.02 -0.19 -0.04 1.22 0.99 2djrA20 CYS 31 H 0.02 0.64 0.27 -0.55 8.50 8.89 2djrA20 CYS 31 HA -0.75 0.28 0.69 -0.75 4.58 4.05 2djrA20 CYS 31 HB2 -0.08 0.22 0.28 -0.04 2.97 3.35 2djrA20 CYS 31 HB3 -0.06 -0.54 0.35 -0.04 2.97 2.68 2djrA20 ARG 32 H -0.36 0.63 -0.15 -0.55 8.46 8.02 2djrA20 ARG 32 HA -0.01 0.16 0.49 -0.75 4.34 4.22 2djrA20 ARG 32 HB2 -0.11 0.01 -0.02 -0.04 1.90 1.74 2djrA20 ARG 32 HB3 -0.04 0.01 0.08 -0.04 1.80 1.81 2djrA20 ARG 32 HG2 0.12 -0.00 -0.15 -0.04 1.67 1.60 2djrA20 ARG 32 HG3 0.05 -0.08 -0.34 -0.04 1.67 1.26 2djrA20 ARG 32 HD2 0.10 0.05 -0.22 -0.04 3.22 3.11 2djrA20 ARG 32 HD3 -0.03 0.32 -0.06 -0.04 3.22 3.41 2djrA20 LEU 33 H -0.26 -0.03 -0.23 -0.55 8.37 7.31 2djrA20 LEU 33 HA -0.11 0.22 0.68 -0.75 4.35 4.39 2djrA20 LEU 33 HB2 -0.61 -0.10 0.15 -0.04 1.64 1.04 2djrA20 LEU 33 HB3 -0.64 0.03 -0.01 -0.04 1.64 0.98 2djrA20 LEU 33 HG -0.13 -0.01 0.01 -0.04 1.64 1.47 2djrA20 LEU 33 HD13 -0.99 -0.01 0.03 -0.04 0.93 -0.08 2djrA20 LEU 33 HD23 -0.06 0.02 0.01 -0.04 0.89 0.83 2djrA20 CYS 34 H 0.01 -0.14 0.00 -0.55 8.50 7.83 2djrA20 CYS 34 HA 0.07 0.28 0.89 -0.75 4.58 5.07 2djrA20 CYS 34 HB2 0.09 0.06 -0.01 -0.04 2.97 3.07 2djrA20 CYS 34 HB3 0.22 0.01 -0.04 -0.04 2.97 3.13 2djrA20 GLY 35 H 0.02 -0.21 0.12 -0.55 8.43 7.81 2djrA20 GLY 35 HA2 0.01 0.30 0.30 -0.51 4.01 4.12 2djrA20 GLY 35 HA3 0.02 0.22 0.88 -0.51 4.01 4.62 2djrA20 ARG 36 H 0.03 -0.11 0.21 -0.55 8.46 8.04 2djrA20 ARG 36 HA 0.01 0.23 0.89 -0.75 4.34 4.72 2djrA20 ARG 36 HB2 0.06 -0.10 0.10 -0.04 1.90 1.91 2djrA20 ARG 36 HB3 0.00 0.11 -0.02 -0.04 1.80 1.85 2djrA20 ARG 36 HG2 0.03 0.07 -0.03 -0.04 1.67 1.70 2djrA20 ARG 36 HG3 0.06 -0.03 -0.16 -0.04 1.67 1.50 2djrA20 ARG 36 HD2 0.12 -0.03 -0.02 -0.04 3.22 3.26 2djrA20 ARG 36 HD3 0.05 0.03 -0.00 -0.04 3.22 3.26 2djrA20 GLN 37 H -0.00 0.16 0.17 -0.55 8.47 8.25 2djrA20 GLN 37 HA 0.04 0.21 0.65 -0.75 4.36 4.51 2djrA20 GLN 37 HB2 -0.04 -0.00 0.15 -0.04 2.15 2.22 2djrA20 GLN 37 HB3 0.02 -0.03 -0.06 -0.04 2.02 1.91 2djrA20 GLN 37 HG2 -0.02 0.02 -0.11 -0.04 2.40 2.25 2djrA20 GLN 37 HG3 -0.04 0.03 0.03 -0.04 2.39 2.37 2djrA20 GLN 37 HE21 -0.03 0.01 -0.10 -0.04 6.97 6.80 2djrA20 GLN 37 HE22 -0.11 0.00 -0.05 -0.04 7.69 7.49 2djrA20 VAL 38 H 0.09 0.79 0.39 -0.55 8.24 8.96 2djrA20 VAL 38 HA 0.01 0.16 0.96 -0.75 4.13 4.51 2djrA20 VAL 38 HB -0.15 -0.05 0.10 -0.04 2.12 1.98 2djrA20 VAL 38 HG13 -0.17 0.03 -0.12 -0.04 0.97 0.67 2djrA20 VAL 38 HG23 -0.26 0.04 -0.26 -0.04 0.95 0.43 2djrA20 SER 39 H 0.00 0.20 0.13 -0.55 8.46 8.24 2djrA20 SER 39 HA -0.25 0.08 0.82 -0.75 4.49 4.39 2djrA20 SER 39 HB2 -0.46 0.03 0.02 -0.04 3.95 3.50 2djrA20 SER 39 HB3 -0.96 -0.02 0.04 -0.04 3.93 2.94 2djrA20 ARG 40 H -0.16 0.18 0.14 -0.55 8.46 8.07 2djrA20 ARG 40 HA -0.14 0.04 0.55 -0.75 4.34 4.04 2djrA20 ARG 40 HB2 -0.06 -0.01 0.20 -0.04 1.90 2.00 2djrA20 ARG 40 HB3 -0.07 0.01 0.03 -0.04 1.80 1.74 2djrA20 ARG 40 HG2 -0.21 -0.13 -0.02 -0.04 1.67 1.27 2djrA20 ARG 40 HG3 -0.12 0.02 -0.02 -0.04 1.67 1.50 2djrA20 ARG 40 HD2 0.20 -0.00 -0.06 -0.04 3.22 3.32 2djrA20 ARG 40 HD3 0.09 0.08 -0.02 -0.04 3.22 3.33 2djrA20 GLY 41 H -0.09 0.06 0.12 -0.55 8.43 7.98 2djrA20 GLY 41 HA2 -0.07 -0.02 0.25 -0.51 4.01 3.67 2djrA20 GLY 41 HA3 -0.05 0.29 0.90 -0.51 4.01 4.63 2djrA20 PRO 42 HA -0.02 0.03 0.41 -0.51 4.44 4.36 2djrA20 PRO 42 HB2 -0.01 0.04 0.01 -0.04 2.28 2.28 2djrA20 PRO 42 HB3 -0.02 0.01 0.11 -0.04 2.02 2.08 2djrA20 PRO 42 HG2 -0.02 0.08 0.01 -0.04 2.03 2.06 2djrA20 PRO 42 HG3 -0.02 0.04 0.06 -0.04 2.03 2.07 2djrA20 PRO 42 HD2 -0.03 0.17 0.21 -0.04 3.68 3.99 2djrA20 PRO 42 HD3 -0.03 0.09 0.15 -0.04 3.65 3.82 2djrA20 GLY 43 H -0.01 0.08 0.12 -0.55 8.43 8.07 2djrA20 GLY 43 HA2 0.00 0.01 0.37 -0.51 4.01 3.88 2djrA20 GLY 43 HA3 -0.00 0.03 0.32 -0.51 4.01 3.85 2djrA20 VAL 44 H 0.01 0.02 -0.06 -0.55 8.24 7.67 2djrA20 VAL 44 HA 0.00 0.22 0.72 -0.75 4.13 4.31 2djrA20 VAL 44 HB 0.02 -0.15 0.08 -0.04 2.12 2.02 2djrA20 VAL 44 HG13 0.00 -0.00 -0.21 -0.04 0.97 0.72 2djrA20 VAL 44 HG23 0.06 -0.01 -0.14 -0.04 0.95 0.81 2djrA20 ASN 45 H 0.03 0.08 0.09 -0.55 8.53 8.18 2djrA20 ASN 45 HA 0.06 0.00 0.32 -0.75 4.76 4.39 2djrA20 ASN 45 HB2 0.07 -0.08 -0.27 -0.04 2.88 2.56 2djrA20 ASN 45 HB3 0.04 0.18 0.27 -0.04 2.79 3.24 2djrA20 ASN 45 HD21 0.08 -0.00 -0.02 -0.04 7.03 7.04 2djrA20 ASN 45 HD22 0.08 -0.01 0.00 -0.04 7.74 7.78 2djrA20 VAL 46 H 0.02 0.05 -0.21 -0.55 8.24 7.55 2djrA20 VAL 46 HA 0.01 0.26 0.80 -0.75 4.13 4.45 2djrA20 VAL 46 HB 0.01 0.09 -0.25 -0.04 2.12 1.93 2djrA20 VAL 46 HG13 -0.00 0.02 -0.14 -0.04 0.97 0.81 2djrA20 VAL 46 HG23 -0.00 -0.00 0.07 -0.04 0.95 0.98 2djrA20 GLY 47 H 0.02 0.10 -0.26 -0.55 8.43 7.75 2djrA20 GLY 47 HA2 -0.01 0.04 0.24 -0.51 4.01 3.78 2djrA20 GLY 47 HA3 -0.02 0.21 0.95 -0.51 4.01 4.64 2djrA20 THR 48 H -0.04 0.23 0.06 -0.55 8.28 7.98 2djrA20 THR 48 HA -0.09 0.02 0.42 -0.75 4.39 3.99 2djrA20 THR 48 HB -0.01 0.02 0.13 -0.04 4.32 4.42 2djrA20 THR 48 HG23 0.03 0.02 -0.10 -0.04 1.22 1.12 2djrA20 THR 49 H 0.24 0.22 0.39 -0.55 8.28 8.57 2djrA20 THR 49 HA 0.00 0.01 0.44 -0.75 4.39 4.09 2djrA20 THR 49 HB 0.04 -0.22 0.20 -0.04 4.32 4.30 2djrA20 THR 49 HG23 -0.34 -0.04 0.05 -0.04 1.22 0.86 2djrA20 ALA 50 H -0.09 0.18 0.20 -0.55 8.40 8.13 2djrA20 ALA 50 HA -0.06 0.12 0.32 -0.75 4.34 3.96 2djrA20 ALA 50 HB3 -0.16 0.05 0.09 -0.04 1.41 1.36 2djrA20 LEU 51 H -0.43 -0.06 -0.80 -0.55 8.37 6.55 2djrA20 LEU 51 HA -0.86 0.09 0.31 -0.75 4.35 3.14 2djrA20 LEU 51 HB2 -0.76 -0.09 -0.05 -0.04 1.64 0.70 2djrA20 LEU 51 HB3 -1.28 0.08 -0.16 -0.04 1.64 0.24 2djrA20 LEU 51 HG -1.00 -0.08 -0.10 -0.04 1.64 0.42 2djrA20 LEU 51 HD13 -1.84 -0.00 -0.22 -0.04 0.93 -1.17 2djrA20 LEU 51 HD23 -1.36 0.02 -0.15 -0.04 0.89 -0.64 2djrA20 TRP 52 H -0.12 0.25 -0.01 -0.55 7.97 7.54 2djrA20 TRP 52 HA -0.02 -0.01 0.34 -0.75 4.62 4.17 2djrA20 TRP 52 HB2 -0.07 0.10 0.07 -0.04 3.23 3.28 2djrA20 TRP 52 HB3 -0.04 0.07 -0.04 -0.04 3.23 3.18 2djrA20 TRP 52 HD1 -0.10 -0.09 0.24 -0.04 7.22 7.23 2djrA20 TRP 52 HE1 -0.02 0.20 0.00 -0.04 10.20 10.35 2djrA20 TRP 52 HE3 -0.03 -0.01 -0.05 -0.04 7.59 7.46 2djrA20 TRP 52 HZ2 0.05 -0.19 -0.07 -0.04 7.44 7.19 2djrA20 TRP 52 HZ3 0.00 0.02 -0.15 -0.04 7.13 6.96 2djrA20 TRP 52 HH2 0.05 0.05 -0.08 -0.04 7.19 7.17 2djrA20 LYS 53 H 0.15 0.30 -0.36 -0.55 8.42 7.96 2djrA20 LYS 53 HA 0.09 0.02 0.25 -0.75 4.32 3.93 2djrA20 LYS 53 HB2 0.03 0.26 0.05 -0.04 1.87 2.17 2djrA20 LYS 53 HB3 0.04 -0.00 -0.03 -0.04 1.79 1.76 2djrA20 LYS 53 HG2 0.03 -0.00 -0.02 -0.04 1.46 1.43 2djrA20 LYS 53 HG3 0.06 -0.06 -0.11 -0.04 1.46 1.31 2djrA20 LYS 53 HD2 0.00 0.04 -0.07 -0.04 1.69 1.62 2djrA20 LYS 53 HD3 -0.01 0.03 0.02 -0.04 1.68 1.69 2djrA20 LYS 53 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 2djrA20 LYS 53 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.92 2djrA20 HIS 54 H 0.13 0.42 -0.39 -0.55 8.41 8.02 2djrA20 HIS 54 HA 0.05 0.04 0.51 -0.75 4.63 4.48 2djrA20 HIS 54 HB2 0.05 0.04 0.11 -0.04 3.26 3.43 2djrA20 HIS 54 HB3 0.23 0.16 0.19 -0.04 3.20 3.73 2djrA20 HIS 54 HD2 0.05 0.05 0.03 -0.04 6.97 7.06 2djrA20 HIS 54 HE1 0.17 -0.09 0.01 -0.04 7.75 7.79 2djrA20 LEU 55 H 0.19 0.53 0.05 -0.55 8.37 8.60 2djrA20 LEU 55 HA 0.15 -0.06 0.43 -0.75 4.35 4.11 2djrA20 LEU 55 HB2 0.06 0.11 0.12 -0.04 1.64 1.88 2djrA20 LEU 55 HB3 -0.18 -0.03 -0.02 -0.04 1.64 1.37 2djrA20 LEU 55 HG 0.20 0.16 -0.04 -0.04 1.64 1.91 2djrA20 LEU 55 HD13 -0.70 -0.02 -0.08 -0.04 0.93 0.09 2djrA20 LEU 55 HD23 -0.46 -0.00 0.02 -0.04 0.89 0.41 2djrA20 LYS 56 H 0.11 0.77 -0.22 -0.55 8.42 8.52 2djrA20 LYS 56 HA 0.05 0.02 0.45 -0.75 4.32 4.08 2djrA20 LYS 56 HB2 0.07 0.08 -0.07 -0.04 1.87 1.91 2djrA20 LYS 56 HB3 0.05 0.00 0.07 -0.04 1.79 1.86 2djrA20 LYS 56 HG2 0.13 0.02 -0.06 -0.04 1.46 1.51 2djrA20 LYS 56 HG3 0.24 -0.08 -0.12 -0.04 1.46 1.46 2djrA20 LYS 56 HD2 0.19 -0.08 -0.36 -0.04 1.69 1.40 2djrA20 LYS 56 HD3 0.05 0.03 -0.09 -0.04 1.68 1.63 2djrA20 LYS 56 HE2 0.04 0.08 -0.05 -0.04 2.99 3.03 2djrA20 LYS 56 HE3 0.25 -0.13 -0.07 -0.04 2.99 3.00 2djrA20 SER 57 H -0.03 0.16 -0.62 -0.55 8.46 7.42 2djrA20 SER 57 HA -0.03 0.10 0.63 -0.75 4.49 4.43 2djrA20 SER 57 HB2 0.00 0.19 0.17 -0.04 3.95 4.27 2djrA20 SER 57 HB3 -0.12 0.01 0.29 -0.04 3.93 4.07 2djrA20 MET 58 H -0.27 0.38 0.11 -0.55 8.47 8.14 2djrA20 MET 58 HA -0.17 0.25 0.97 -0.75 4.52 4.81 2djrA20 MET 58 HB2 -0.32 -0.00 0.06 -0.04 2.15 1.85 2djrA20 MET 58 HB3 -0.28 0.03 -0.03 -0.04 2.03 1.71 2djrA20 MET 58 HG2 -0.93 0.13 0.11 -0.04 2.63 1.89 2djrA20 MET 58 HG3 -1.31 -0.00 -0.02 -0.04 2.56 1.19 2djrA20 MET 58 HE3 -0.04 0.01 -0.01 -0.04 2.10 2.02 2djrA20 HIS 59 H -0.29 0.18 0.20 -0.55 8.41 7.96 2djrA20 HIS 59 HA -0.08 0.08 0.69 -0.75 4.63 4.57 2djrA20 HIS 59 HB2 -0.16 0.08 0.31 -0.04 3.26 3.45 2djrA20 HIS 59 HB3 -0.14 -0.09 0.24 -0.04 3.20 3.17 2djrA20 HIS 59 HD2 -0.06 0.04 -0.01 -0.04 6.97 6.89 2djrA20 HIS 59 HE1 0.06 -0.10 0.01 -0.04 7.75 7.68 2djrA20 ARG 60 H -0.05 0.13 -0.94 -0.55 8.46 7.05 2djrA20 ARG 60 HA 0.03 0.03 0.37 -0.75 4.34 4.01 2djrA20 ARG 60 HB2 -0.01 0.39 -0.02 -0.04 1.90 2.23 2djrA20 ARG 60 HB3 -0.02 -0.00 -0.08 -0.04 1.80 1.66 2djrA20 ARG 60 HG2 0.01 -0.08 -0.21 -0.04 1.67 1.35 2djrA20 ARG 60 HG3 0.01 0.01 0.06 -0.04 1.67 1.71 2djrA20 ARG 60 HD2 0.00 -0.03 -0.03 -0.04 3.22 3.12 2djrA20 ARG 60 HD3 -0.01 0.11 0.00 -0.04 3.22 3.28 2djrA20 GLU 61 H 0.00 0.19 -0.36 -0.55 8.60 7.89 2djrA20 GLU 61 HA 0.02 0.11 0.48 -0.75 4.29 4.14 2djrA20 GLU 61 HB2 0.01 0.01 0.09 -0.04 2.09 2.16 2djrA20 GLU 61 HB3 0.02 0.03 -0.04 -0.04 1.99 1.96 2djrA20 GLU 61 HG2 0.00 0.01 0.00 -0.04 2.34 2.32 2djrA20 GLU 61 HG3 -0.01 0.03 0.01 -0.04 2.34 2.34 2djrA20 GLU 62 H 0.04 0.11 -0.16 -0.55 8.60 8.05 2djrA20 GLU 62 HA 0.05 0.07 0.40 -0.75 4.29 4.05 2djrA20 GLU 62 HB2 0.06 -0.02 0.12 -0.04 2.09 2.20 2djrA20 GLU 62 HB3 0.01 0.11 0.14 -0.04 1.99 2.21 2djrA20 GLU 62 HG2 -0.01 -0.01 -0.14 -0.04 2.34 2.14 2djrA20 GLU 62 HG3 0.06 -0.01 0.05 -0.04 2.34 2.40 2djrA20 LEU 63 H 0.04 0.52 -0.25 -0.55 8.37 8.13 2djrA20 LEU 63 HA 0.16 0.01 0.38 -0.75 4.35 4.14 2djrA20 LEU 63 HB2 0.09 0.11 0.09 -0.04 1.64 1.89 2djrA20 LEU 63 HB3 0.19 -0.09 -0.15 -0.04 1.64 1.56 2djrA20 LEU 63 HG 0.00 0.35 -0.12 -0.04 1.64 1.83 2djrA20 LEU 63 HD13 0.17 -0.05 -0.37 -0.04 0.93 0.63 2djrA20 LEU 63 HD23 -0.16 -0.04 -0.14 -0.04 0.89 0.51 2djrA20 GLU 64 H 0.06 0.51 -0.02 -0.55 8.60 8.60 2djrA20 GLU 64 HA 0.04 -0.09 0.40 -0.75 4.29 3.89 2djrA20 GLU 64 HB2 0.03 0.07 0.21 -0.04 2.09 2.35 2djrA20 GLU 64 HB3 0.02 -0.01 -0.01 -0.04 1.99 1.95 2djrA20 GLU 64 HG2 0.02 -0.07 0.05 -0.04 2.34 2.30 2djrA20 GLU 64 HG3 0.03 0.20 0.14 -0.04 2.34 2.67 2djrA20 LYS 65 H 0.04 0.43 -0.22 -0.55 8.42 8.11 2djrA20 LYS 65 HA 0.02 -0.04 0.35 -0.75 4.32 3.90 2djrA20 LYS 65 HB2 0.04 0.11 0.12 -0.04 1.87 2.10 2djrA20 LYS 65 HB3 0.03 -0.07 -0.01 -0.04 1.79 1.71 2djrA20 LYS 65 HG2 0.02 -0.06 0.06 -0.04 1.46 1.44 2djrA20 LYS 65 HG3 0.03 0.22 0.09 -0.04 1.46 1.75 2djrA20 LYS 65 HD2 0.02 -0.02 -0.00 -0.04 1.69 1.65 2djrA20 LYS 65 HD3 0.02 -0.05 -0.01 -0.04 1.68 1.60 2djrA20 LYS 65 HE2 0.03 -0.03 -0.20 -0.04 2.99 2.75 2djrA20 LYS 65 HE3 0.04 0.03 -0.01 -0.04 2.99 3.01 2djrA20 SER 66 H 0.07 0.27 -0.36 -0.55 8.46 7.90 2djrA20 SER 66 HA -0.01 0.12 0.74 -0.75 4.49 4.59 2djrA20 SER 66 HB2 0.20 0.08 0.11 -0.04 3.95 4.30 2djrA20 SER 66 HB3 -0.08 -0.14 0.08 -0.04 3.93 3.76 2djrA20 GLY 67 H -0.20 0.12 0.09 -0.55 8.43 7.89 2djrA20 GLY 67 HA2 -0.07 0.15 0.45 -0.51 4.01 4.04 2djrA20 GLY 67 HA3 -0.14 0.00 0.39 -0.51 4.01 3.75 2djrA20 HIS 68 H 0.02 0.74 -0.49 -0.55 8.41 8.14 2djrA20 HIS 68 HA 0.16 0.17 0.80 -0.75 4.63 5.01 2djrA20 HIS 68 HB2 0.19 0.05 -0.03 -0.04 3.26 3.43 2djrA20 HIS 68 HB3 0.50 -0.06 -0.09 -0.04 3.20 3.51 2djrA20 HIS 68 HD2 0.31 0.02 -0.06 -0.04 6.97 7.19 2djrA20 HIS 68 HE1 0.16 0.02 -0.08 -0.04 7.75 7.81 2djrA20 GLY 69 H 0.15 0.57 -0.17 -0.55 8.43 8.44 2djrA20 GLY 69 HA2 0.11 -0.00 0.23 -0.51 4.01 3.84 2djrA20 GLY 69 HA3 0.07 0.09 0.08 -0.51 4.01 3.74 2djrA20 GLN 70 H 0.03 0.12 -0.50 -0.55 8.47 7.57 2djrA20 GLN 70 HA -0.02 0.16 0.51 -0.75 4.36 4.25 2djrA20 GLN 70 HB2 -0.01 -0.01 0.00 -0.04 2.15 2.10 2djrA20 GLN 70 HB3 -0.02 0.00 0.12 -0.04 2.02 2.09 2djrA20 GLN 70 HG2 -0.01 0.02 -0.05 -0.04 2.40 2.33 2djrA20 GLN 70 HG3 0.00 -0.05 -0.10 -0.04 2.39 2.20 2djrA20 GLN 70 HE21 -0.01 0.00 -0.02 -0.04 6.97 6.90 2djrA20 GLN 70 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.62 2djrA20 SER 71 H -0.07 0.45 -0.79 -0.55 8.46 7.50 2djrA20 SER 71 HA -0.10 0.10 0.80 -0.75 4.49 4.53 2djrA20 SER 71 HB2 -0.36 0.12 0.17 -0.04 3.95 3.84 2djrA20 SER 71 HB3 -0.41 -0.17 0.08 -0.04 3.93 3.39 2djrA20 GLY 72 H -0.10 0.29 -0.14 -0.55 8.43 7.94 2djrA20 GLY 72 HA2 -0.15 -0.01 0.36 -0.51 4.01 3.70 2djrA20 GLY 72 HA3 -0.14 0.13 0.36 -0.51 4.01 3.85 2djrA20 PRO 73 HA -0.04 0.11 0.44 -0.51 4.44 4.43 2djrA20 PRO 73 HB2 -0.03 0.04 -0.02 -0.04 2.28 2.23 2djrA20 PRO 73 HB3 -0.04 0.02 0.10 -0.04 2.02 2.06 2djrA20 PRO 73 HG2 -0.05 0.03 0.08 -0.04 2.03 2.05 2djrA20 PRO 73 HG3 -0.05 0.04 0.06 -0.04 2.03 2.04 2djrA20 PRO 73 HD2 -0.09 0.13 0.21 -0.04 3.68 3.88 2djrA20 PRO 73 HD3 -0.08 0.11 0.12 -0.04 3.65 3.76 2djrA20 SER 74 H -0.06 0.13 -0.15 -0.55 8.46 7.84 2djrA20 SER 74 HA -0.03 0.20 0.86 -0.75 4.49 4.77 2djrA20 SER 74 HB2 -0.03 -0.00 -0.03 -0.04 3.95 3.85 2djrA20 SER 74 HB3 -0.03 0.02 -0.13 -0.04 3.93 3.75 2djrA20 SER 75 H -0.03 0.23 -0.04 -0.55 8.46 8.08 2djrA20 SER 75 HA -0.03 0.05 0.62 -0.75 4.49 4.38 2djrA20 SER 75 HB2 -0.04 0.07 -0.35 -0.04 3.95 3.58 2djrA20 SER 75 HB3 -0.03 0.01 0.03 -0.04 3.93 3.91 2djrA20 GLY 76 H -0.02 0.12 -0.03 -0.55 8.43 7.95 2djrA20 GLY 76 HA2 -0.01 0.26 0.67 -0.51 4.01 4.41 2djrA20 GLY 76 HA3 -0.01 0.05 0.13 -0.51 4.01 3.66