============================================================================= 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 1.439 -4.071 8.849 -99.200 -91.000 TRP6 11 1.020 -0.504 -4.128 7.512 -99.200 -91.000 TYR 13 0.840 4.435 5.531 8.147 -99.200 -91.000 PHE 14 1.000 0.027 1.767 3.870 -99.200 -91.000 HIS 15 0.900 -8.064 1.770 8.330 -99.200 -91.000 HIS 23 0.900 -14.025 -11.488 -2.120 -99.200 -91.000 HIS 24 0.900 -9.014 -12.719 3.673 -99.200 -91.000 TYR 28 0.840 -7.792 -4.511 -1.824 -99.200 -91.000 TRP 52 1.040 8.222 -0.657 4.503 -99.200 -91.000 TRP6 52 1.020 9.035 1.151 5.781 -99.200 -91.000 HIS 54 0.900 0.459 4.476 -1.171 -99.200 -91.000 HIS 59 0.900 2.149 8.792 1.965 -99.200 -91.000 HIS 68 0.900 10.411 5.431 9.260 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2djrA18 GLY 1 HA2 0.01 -0.03 0.14 -0.51 4.01 3.62 2djrA18 GLY 1 HA3 0.01 -0.10 0.20 -0.51 4.01 3.61 2djrA18 SER 2 H 0.01 0.10 0.06 -0.55 8.46 8.08 2djrA18 SER 2 HA 0.01 0.13 0.78 -0.75 4.49 4.66 2djrA18 SER 2 HB2 0.01 -0.02 0.19 -0.04 3.95 4.08 2djrA18 SER 2 HB3 0.01 -0.00 0.02 -0.04 3.93 3.91 2djrA18 SER 3 H 0.01 0.34 0.20 -0.55 8.46 8.46 2djrA18 SER 3 HA 0.01 0.05 0.54 -0.75 4.49 4.34 2djrA18 SER 3 HB2 0.02 0.05 -0.46 -0.04 3.95 3.51 2djrA18 SER 3 HB3 0.02 0.02 -0.17 -0.04 3.93 3.76 2djrA18 GLY 4 H 0.01 0.13 0.13 -0.55 8.43 8.16 2djrA18 GLY 4 HA2 0.01 0.13 0.80 -0.51 4.01 4.44 2djrA18 GLY 4 HA3 0.01 0.03 0.33 -0.51 4.01 3.86 2djrA18 SER 5 H 0.01 0.08 0.16 -0.55 8.46 8.16 2djrA18 SER 5 HA 0.02 0.02 0.36 -0.75 4.49 4.14 2djrA18 SER 5 HB2 0.01 0.03 0.05 -0.04 3.95 4.00 2djrA18 SER 5 HB3 0.01 0.01 0.16 -0.04 3.93 4.07 2djrA18 SER 6 H 0.04 0.15 0.24 -0.55 8.46 8.35 2djrA18 SER 6 HA 0.03 0.18 0.86 -0.75 4.49 4.80 2djrA18 SER 6 HB2 0.05 0.21 -0.08 -0.04 3.95 4.09 2djrA18 SER 6 HB3 0.08 -0.07 -0.00 -0.04 3.93 3.90 2djrA18 GLY 7 H 0.07 0.29 0.14 -0.55 8.43 8.37 2djrA18 GLY 7 HA2 0.13 0.21 0.87 -0.51 4.01 4.71 2djrA18 GLY 7 HA3 0.11 0.04 0.43 -0.51 4.01 4.08 2djrA18 SER 8 H 0.18 0.39 -0.09 -0.55 8.46 8.39 2djrA18 SER 8 HA 0.25 0.10 0.64 -0.75 4.49 4.73 2djrA18 SER 8 HB2 0.21 0.07 0.11 -0.04 3.95 4.30 2djrA18 SER 8 HB3 0.46 0.01 0.19 -0.04 3.93 4.55 2djrA18 GLU 9 H 0.38 0.28 -0.70 -0.55 8.60 8.02 2djrA18 GLU 9 HA 0.18 0.23 0.72 -0.75 4.29 4.67 2djrA18 GLU 9 HB2 0.24 0.01 -0.02 -0.04 2.09 2.27 2djrA18 GLU 9 HB3 0.47 0.03 -0.04 -0.04 1.99 2.41 2djrA18 GLU 9 HG2 0.18 0.05 -0.05 -0.04 2.34 2.47 2djrA18 GLU 9 HG3 0.19 -0.03 0.03 -0.04 2.34 2.49 2djrA18 ALA 10 H -0.06 0.18 0.02 -0.55 8.40 8.00 2djrA18 ALA 10 HA -0.43 0.14 0.30 -0.75 4.34 3.59 2djrA18 ALA 10 HB3 -1.53 0.02 -0.03 -0.04 1.41 -0.16 2djrA18 TRP 11 H 0.05 0.09 -0.68 -0.55 7.97 6.87 2djrA18 TRP 11 HA 0.11 0.01 0.24 -0.75 4.62 4.22 2djrA18 TRP 11 HB2 0.02 0.14 -0.04 -0.04 3.23 3.31 2djrA18 TRP 11 HB3 0.03 0.08 -0.06 -0.04 3.23 3.23 2djrA18 TRP 11 HD1 0.03 0.09 0.02 -0.04 7.22 7.32 2djrA18 TRP 11 HE1 0.01 0.03 -0.03 -0.04 10.20 10.17 2djrA18 TRP 11 HE3 0.08 0.08 -0.11 -0.04 7.59 7.60 2djrA18 TRP 11 HZ2 -0.03 0.04 -0.06 -0.04 7.44 7.34 2djrA18 TRP 11 HZ3 -0.01 -0.07 -0.21 -0.04 7.13 6.80 2djrA18 TRP 11 HH2 -0.05 0.02 -0.14 -0.04 7.19 6.97 2djrA18 GLU 12 H 0.10 0.41 -0.46 -0.55 8.60 8.10 2djrA18 GLU 12 HA -0.03 0.06 0.36 -0.75 4.29 3.93 2djrA18 GLU 12 HB2 -0.56 0.05 0.02 -0.04 2.09 1.56 2djrA18 GLU 12 HB3 -0.34 -0.02 0.09 -0.04 1.99 1.68 2djrA18 GLU 12 HG2 0.04 -0.01 0.11 -0.04 2.34 2.44 2djrA18 GLU 12 HG3 -0.04 -0.04 0.07 -0.04 2.34 2.30 2djrA18 TYR 13 H 0.11 0.54 -0.67 -0.55 8.29 7.72 2djrA18 TYR 13 HA -0.20 0.18 0.82 -0.75 4.56 4.61 2djrA18 TYR 13 HB2 -0.31 0.08 0.08 -0.04 3.06 2.87 2djrA18 TYR 13 HB3 -0.48 -0.14 0.18 -0.04 2.98 2.49 2djrA18 TYR 13 HD2 -0.25 0.05 0.01 -0.04 7.15 6.92 2djrA18 TYR 13 HE2 -0.08 -0.00 -0.12 -0.04 6.85 6.60 2djrA18 PHE 14 H 0.21 0.81 -0.16 -0.55 8.34 8.65 2djrA18 PHE 14 HA 0.07 0.09 0.55 -0.75 4.62 4.58 2djrA18 PHE 14 HB2 0.14 -0.03 -0.13 -0.04 3.15 3.10 2djrA18 PHE 14 HB3 0.11 -0.10 -0.24 -0.04 3.06 2.78 2djrA18 PHE 14 HD2 -0.10 0.10 -0.36 -0.04 7.28 6.88 2djrA18 PHE 14 HE2 -0.23 0.00 -0.03 -0.04 7.38 7.08 2djrA18 PHE 14 HZ 0.14 0.01 0.04 -0.04 7.32 7.48 2djrA18 HIS 15 H 0.14 0.44 0.09 -0.55 8.41 8.54 2djrA18 HIS 15 HA 0.15 0.11 0.82 -0.75 4.63 4.96 2djrA18 HIS 15 HB2 0.05 0.01 0.05 -0.04 3.26 3.33 2djrA18 HIS 15 HB3 0.07 0.02 -0.22 -0.04 3.20 3.03 2djrA18 HIS 15 HD2 0.03 0.06 -0.13 -0.04 6.97 6.88 2djrA18 HIS 15 HE1 0.04 -0.06 -0.15 -0.04 7.75 7.54 2djrA18 LEU 16 H 0.14 0.15 0.12 -0.55 8.37 8.24 2djrA18 LEU 16 HA 0.11 0.12 0.61 -0.75 4.35 4.44 2djrA18 LEU 16 HB2 0.01 0.01 0.11 -0.04 1.64 1.72 2djrA18 LEU 16 HB3 0.03 -0.01 0.07 -0.04 1.64 1.69 2djrA18 LEU 16 HG -0.16 -0.03 0.02 -0.04 1.64 1.42 2djrA18 LEU 16 HD13 -0.24 0.01 0.00 -0.04 0.93 0.66 2djrA18 LEU 16 HD23 0.17 0.04 -0.10 -0.04 0.89 0.96 2djrA18 ALA 17 H 0.08 0.18 0.27 -0.55 8.40 8.38 2djrA18 ALA 17 HA 0.21 0.20 0.72 -0.75 4.34 4.72 2djrA18 ALA 17 HB3 0.07 0.01 0.07 -0.04 1.41 1.51 2djrA18 PRO 18 HA 0.02 0.05 0.42 -0.51 4.44 4.42 2djrA18 PRO 18 HB2 0.01 0.00 -0.08 -0.04 2.28 2.17 2djrA18 PRO 18 HB3 0.01 0.06 0.07 -0.04 2.02 2.12 2djrA18 PRO 18 HG2 0.03 -0.00 0.07 -0.04 2.03 2.08 2djrA18 PRO 18 HG3 0.02 0.07 0.07 -0.04 2.03 2.14 2djrA18 PRO 18 HD2 0.08 0.08 0.23 -0.04 3.68 4.02 2djrA18 PRO 18 HD3 0.07 0.21 0.21 -0.04 3.65 4.10 2djrA18 ALA 19 H 0.01 0.17 0.08 -0.55 8.40 8.11 2djrA18 ALA 19 HA 0.00 0.14 0.83 -0.75 4.34 4.57 2djrA18 ALA 19 HB3 0.00 0.06 -0.01 -0.04 1.41 1.42 2djrA18 ARG 20 H 0.00 0.15 -0.05 -0.55 8.46 8.01 2djrA18 ARG 20 HA 0.00 0.22 0.84 -0.75 4.34 4.65 2djrA18 ARG 20 HB2 0.00 -0.02 0.05 -0.04 1.90 1.89 2djrA18 ARG 20 HB3 -0.00 0.04 -0.03 -0.04 1.80 1.76 2djrA18 ARG 20 HG2 0.00 0.05 -0.06 -0.04 1.67 1.61 2djrA18 ARG 20 HG3 0.00 -0.07 -0.22 -0.04 1.67 1.34 2djrA18 ARG 20 HD2 0.00 0.00 -0.05 -0.04 3.22 3.14 2djrA18 ARG 20 HD3 0.00 0.01 -0.04 -0.04 3.22 3.15 2djrA18 ALA 21 H -0.00 0.04 -0.01 -0.55 8.40 7.88 2djrA18 ALA 21 HA -0.01 0.23 0.84 -0.75 4.34 4.64 2djrA18 ALA 21 HB3 -0.01 0.00 0.06 -0.04 1.41 1.43 2djrA18 GLY 22 H -0.02 0.32 -0.13 -0.55 8.43 8.06 2djrA18 GLY 22 HA2 -0.04 0.06 0.31 -0.51 4.01 3.83 2djrA18 GLY 22 HA3 0.02 0.02 0.42 -0.51 4.01 3.96 2djrA18 HIS 23 H 0.17 0.08 0.09 -0.55 8.41 8.20 2djrA18 HIS 23 HA 0.05 0.12 0.55 -0.75 4.63 4.59 2djrA18 HIS 23 HB2 0.02 0.01 0.07 -0.04 3.26 3.32 2djrA18 HIS 23 HB3 0.12 -0.03 0.14 -0.04 3.20 3.38 2djrA18 HIS 23 HD2 -0.00 -0.02 0.03 -0.04 6.97 6.93 2djrA18 HIS 23 HE1 0.03 0.01 -0.01 -0.04 7.75 7.74 2djrA18 HIS 24 H 0.32 0.04 0.12 -0.55 8.41 8.34 2djrA18 HIS 24 HA 0.05 0.08 0.34 -0.75 4.63 4.34 2djrA18 HIS 24 HB2 0.04 0.03 0.11 -0.04 3.26 3.41 2djrA18 HIS 24 HB3 0.07 -0.07 0.14 -0.04 3.20 3.30 2djrA18 HIS 24 HD2 0.09 -0.10 -0.01 -0.04 6.97 6.90 2djrA18 HIS 24 HE1 0.05 0.01 -0.10 -0.04 7.75 7.66 2djrA18 PRO 25 HA -0.08 0.08 0.41 -0.51 4.44 4.34 2djrA18 PRO 25 HB2 0.00 0.02 0.04 -0.04 2.28 2.30 2djrA18 PRO 25 HB3 0.00 -0.01 0.16 -0.04 2.02 2.12 2djrA18 PRO 25 HG2 0.09 0.04 0.00 -0.04 2.03 2.12 2djrA18 PRO 25 HG3 0.04 0.06 0.08 -0.04 2.03 2.16 2djrA18 PRO 25 HD2 0.19 0.06 0.20 -0.04 3.68 4.09 2djrA18 PRO 25 HD3 0.06 0.18 0.18 -0.04 3.65 4.03 2djrA18 ASN 26 H -0.03 0.22 0.15 -0.55 8.53 8.32 2djrA18 ASN 26 HA 0.01 -0.00 0.30 -0.75 4.76 4.31 2djrA18 ASN 26 HB2 0.08 0.25 -0.11 -0.04 2.88 3.06 2djrA18 ASN 26 HB3 0.06 -0.02 0.17 -0.04 2.79 2.95 2djrA18 ASN 26 HD21 -0.02 0.01 -0.02 -0.04 7.03 6.95 2djrA18 ASN 26 HD22 -0.07 0.00 -0.03 -0.04 7.74 7.60 2djrA18 GLN 27 H -0.06 0.03 -0.14 -0.55 8.47 7.75 2djrA18 GLN 27 HA 0.01 0.17 0.67 -0.75 4.36 4.46 2djrA18 GLN 27 HB2 0.17 -0.07 -0.04 -0.04 2.15 2.17 2djrA18 GLN 27 HB3 -0.24 0.25 -0.08 -0.04 2.02 1.91 2djrA18 GLN 27 HG2 -0.01 -0.04 0.08 -0.04 2.40 2.39 2djrA18 GLN 27 HG3 0.21 -0.05 -0.01 -0.04 2.39 2.50 2djrA18 GLN 27 HE21 -0.03 -0.03 -0.07 -0.04 6.97 6.80 2djrA18 GLN 27 HE22 -0.04 -0.07 -0.02 -0.04 7.69 7.53 2djrA18 TYR 28 H 0.19 0.09 0.10 -0.55 8.29 8.11 2djrA18 TYR 28 HA -0.01 0.14 0.84 -0.75 4.56 4.78 2djrA18 TYR 28 HB2 -0.02 -0.00 -0.02 -0.04 3.06 2.98 2djrA18 TYR 28 HB3 -0.02 0.03 -0.20 -0.04 2.98 2.74 2djrA18 TYR 28 HD2 -0.03 -0.10 -0.41 -0.04 7.15 6.57 2djrA18 TYR 28 HE2 -0.04 0.04 -0.07 -0.04 6.85 6.73 2djrA18 ALA 29 H -0.00 0.46 -0.04 -0.55 8.40 8.27 2djrA18 ALA 29 HA 0.15 0.14 0.79 -0.75 4.34 4.67 2djrA18 ALA 29 HB3 0.06 0.02 -0.05 -0.04 1.41 1.40 2djrA18 THR 30 H -0.12 0.72 0.13 -0.55 8.28 8.47 2djrA18 THR 30 HA -0.02 0.13 0.65 -0.75 4.39 4.40 2djrA18 THR 30 HB -1.55 0.08 0.16 -0.04 4.32 2.98 2djrA18 THR 30 HG23 -0.00 0.02 -0.17 -0.04 1.22 1.03 2djrA18 CYS 31 H 0.07 0.64 0.26 -0.55 8.50 8.91 2djrA18 CYS 31 HA -0.73 0.29 0.68 -0.75 4.58 4.07 2djrA18 CYS 31 HB2 -0.13 0.19 0.28 -0.04 2.97 3.27 2djrA18 CYS 31 HB3 -0.05 -0.55 0.33 -0.04 2.97 2.66 2djrA18 ARG 32 H -0.32 0.62 -0.18 -0.55 8.46 8.02 2djrA18 ARG 32 HA 0.01 0.19 0.55 -0.75 4.34 4.34 2djrA18 ARG 32 HB2 -0.09 0.02 -0.04 -0.04 1.90 1.76 2djrA18 ARG 32 HB3 -0.02 0.01 0.07 -0.04 1.80 1.82 2djrA18 ARG 32 HG2 0.14 0.01 -0.20 -0.04 1.67 1.57 2djrA18 ARG 32 HG3 0.06 -0.13 -0.43 -0.04 1.67 1.13 2djrA18 ARG 32 HD2 -0.01 0.24 -0.14 -0.04 3.22 3.27 2djrA18 ARG 32 HD3 0.01 -0.06 -0.06 -0.04 3.22 3.07 2djrA18 LEU 33 H -0.21 -0.04 -0.16 -0.55 8.37 7.41 2djrA18 LEU 33 HA -0.09 0.23 0.72 -0.75 4.35 4.45 2djrA18 LEU 33 HB2 -0.54 -0.12 0.15 -0.04 1.64 1.09 2djrA18 LEU 33 HB3 -0.50 0.04 0.01 -0.04 1.64 1.14 2djrA18 LEU 33 HG -0.16 -0.03 0.02 -0.04 1.64 1.43 2djrA18 LEU 33 HD13 -0.95 -0.00 0.05 -0.04 0.93 -0.02 2djrA18 LEU 33 HD23 -0.06 0.03 0.00 -0.04 0.89 0.82 2djrA18 CYS 34 H 0.05 -0.16 0.02 -0.55 8.50 7.85 2djrA18 CYS 34 HA 0.08 0.29 0.89 -0.75 4.58 5.09 2djrA18 CYS 34 HB2 0.09 0.06 -0.00 -0.04 2.97 3.08 2djrA18 CYS 34 HB3 0.19 0.03 -0.05 -0.04 2.97 3.10 2djrA18 GLY 35 H 0.04 -0.23 0.09 -0.55 8.43 7.78 2djrA18 GLY 35 HA2 0.02 0.35 0.28 -0.51 4.01 4.16 2djrA18 GLY 35 HA3 0.04 0.22 0.85 -0.51 4.01 4.61 2djrA18 ARG 36 H 0.05 -0.13 0.17 -0.55 8.46 7.99 2djrA18 ARG 36 HA 0.03 0.18 0.69 -0.75 4.34 4.48 2djrA18 ARG 36 HB2 0.03 -0.09 0.12 -0.04 1.90 1.92 2djrA18 ARG 36 HB3 -0.03 0.09 -0.06 -0.04 1.80 1.75 2djrA18 ARG 36 HG2 0.08 0.02 -0.15 -0.04 1.67 1.58 2djrA18 ARG 36 HG3 0.18 0.01 -0.02 -0.04 1.67 1.80 2djrA18 ARG 36 HD2 0.07 0.02 -0.02 -0.04 3.22 3.25 2djrA18 ARG 36 HD3 0.06 0.02 0.00 -0.04 3.22 3.27 2djrA18 GLN 37 H 0.03 0.17 0.16 -0.55 8.47 8.29 2djrA18 GLN 37 HA 0.07 0.18 0.61 -0.75 4.36 4.47 2djrA18 GLN 37 HB2 0.11 -0.00 0.18 -0.04 2.15 2.39 2djrA18 GLN 37 HB3 0.23 -0.04 -0.05 -0.04 2.02 2.12 2djrA18 GLN 37 HG2 0.03 0.04 0.04 -0.04 2.40 2.47 2djrA18 GLN 37 HG3 0.01 0.01 0.01 -0.04 2.39 2.39 2djrA18 GLN 37 HE21 0.02 0.01 -0.18 -0.04 6.97 6.78 2djrA18 GLN 37 HE22 0.07 -0.05 -0.14 -0.04 7.69 7.53 2djrA18 VAL 38 H 0.03 0.86 0.36 -0.55 8.24 8.94 2djrA18 VAL 38 HA -0.12 0.17 0.97 -0.75 4.13 4.39 2djrA18 VAL 38 HB -0.28 -0.02 0.12 -0.04 2.12 1.90 2djrA18 VAL 38 HG13 -0.27 0.02 -0.25 -0.04 0.97 0.43 2djrA18 VAL 38 HG23 -0.26 0.03 -0.20 -0.04 0.95 0.48 2djrA18 SER 39 H -0.35 0.23 0.10 -0.55 8.46 7.89 2djrA18 SER 39 HA -0.45 0.07 0.86 -0.75 4.49 4.22 2djrA18 SER 39 HB2 -0.78 0.05 0.03 -0.04 3.95 3.21 2djrA18 SER 39 HB3 -3.02 -0.04 0.00 -0.04 3.93 0.84 2djrA18 ARG 40 H -0.19 0.25 0.18 -0.55 8.46 8.15 2djrA18 ARG 40 HA -0.16 0.08 0.54 -0.75 4.34 4.05 2djrA18 ARG 40 HB2 -0.02 0.09 0.09 -0.04 1.90 2.01 2djrA18 ARG 40 HB3 -0.07 -0.03 0.02 -0.04 1.80 1.68 2djrA18 ARG 40 HG2 -0.22 -0.10 -0.04 -0.04 1.67 1.27 2djrA18 ARG 40 HG3 -0.15 -0.03 -0.01 -0.04 1.67 1.45 2djrA18 ARG 40 HD2 0.29 -0.02 -0.09 -0.04 3.22 3.36 2djrA18 ARG 40 HD3 0.12 0.11 -0.01 -0.04 3.22 3.39 2djrA18 GLY 41 H -0.09 0.08 0.06 -0.55 8.43 7.93 2djrA18 GLY 41 HA2 -0.03 0.06 0.30 -0.51 4.01 3.83 2djrA18 GLY 41 HA3 -0.06 0.10 0.37 -0.51 4.01 3.92 2djrA18 PRO 42 HA 0.00 0.10 0.46 -0.51 4.44 4.50 2djrA18 PRO 42 HB2 -0.00 0.04 0.02 -0.04 2.28 2.29 2djrA18 PRO 42 HB3 0.00 0.04 0.12 -0.04 2.02 2.15 2djrA18 PRO 42 HG2 -0.01 0.04 0.08 -0.04 2.03 2.10 2djrA18 PRO 42 HG3 -0.00 0.06 0.08 -0.04 2.03 2.13 2djrA18 PRO 42 HD2 -0.02 0.15 0.23 -0.04 3.68 4.00 2djrA18 PRO 42 HD3 -0.00 0.13 0.18 -0.04 3.65 3.91 2djrA18 GLY 43 H -0.02 0.19 -0.21 -0.55 8.43 7.85 2djrA18 GLY 43 HA2 -0.01 0.09 0.60 -0.51 4.01 4.18 2djrA18 GLY 43 HA3 -0.02 0.04 0.35 -0.51 4.01 3.88 2djrA18 VAL 44 H -0.01 0.30 -0.77 -0.55 8.24 7.21 2djrA18 VAL 44 HA -0.03 0.12 0.62 -0.75 4.13 4.09 2djrA18 VAL 44 HB -0.01 0.09 -0.14 -0.04 2.12 2.03 2djrA18 VAL 44 HG13 0.03 -0.00 -0.07 -0.04 0.97 0.88 2djrA18 VAL 44 HG23 0.02 -0.03 -0.07 -0.04 0.95 0.83 2djrA18 ASN 45 H 0.01 0.16 -0.01 -0.55 8.53 8.14 2djrA18 ASN 45 HA 0.02 0.05 0.24 -0.75 4.76 4.32 2djrA18 ASN 45 HB2 0.00 -0.03 0.02 -0.04 2.88 2.83 2djrA18 ASN 45 HB3 0.01 -0.00 -0.02 -0.04 2.79 2.74 2djrA18 ASN 45 HD21 0.00 0.06 0.15 -0.04 7.03 7.20 2djrA18 ASN 45 HD22 0.01 0.01 0.09 -0.04 7.74 7.81 2djrA18 VAL 46 H -0.00 0.01 -0.86 -0.55 8.24 6.84 2djrA18 VAL 46 HA -0.00 -0.08 0.28 -0.75 4.13 3.57 2djrA18 VAL 46 HB -0.01 0.12 -0.04 -0.04 2.12 2.15 2djrA18 VAL 46 HG13 -0.01 -0.05 -0.09 -0.04 0.97 0.78 2djrA18 VAL 46 HG23 -0.01 0.03 -0.05 -0.04 0.95 0.88 2djrA18 GLY 47 H -0.00 0.08 0.22 -0.55 8.43 8.18 2djrA18 GLY 47 HA2 0.02 0.09 0.41 -0.51 4.01 4.03 2djrA18 GLY 47 HA3 -0.01 -0.01 0.38 -0.51 4.01 3.86 2djrA18 THR 48 H -0.01 -0.01 -0.60 -0.55 8.28 7.10 2djrA18 THR 48 HA -0.03 0.03 0.60 -0.75 4.39 4.23 2djrA18 THR 48 HB -0.01 0.01 0.10 -0.04 4.32 4.37 2djrA18 THR 48 HG23 0.00 -0.01 -0.02 -0.04 1.22 1.16 2djrA18 THR 49 H 0.15 0.38 0.17 -0.55 8.28 8.43 2djrA18 THR 49 HA -0.03 0.19 0.34 -0.75 4.39 4.14 2djrA18 THR 49 HB -0.32 -0.25 0.00 -0.04 4.32 3.71 2djrA18 THR 49 HG23 -0.11 0.05 0.03 -0.04 1.22 1.15 2djrA18 ALA 50 H -0.13 0.23 0.18 -0.55 8.40 8.14 2djrA18 ALA 50 HA -0.06 0.11 0.38 -0.75 4.34 4.03 2djrA18 ALA 50 HB3 -0.17 0.03 0.05 -0.04 1.41 1.28 2djrA18 LEU 51 H -0.40 -0.03 -0.92 -0.55 8.37 6.47 2djrA18 LEU 51 HA -0.88 0.10 0.29 -0.75 4.35 3.10 2djrA18 LEU 51 HB2 -0.71 -0.06 -0.09 -0.04 1.64 0.74 2djrA18 LEU 51 HB3 -0.85 0.09 -0.17 -0.04 1.64 0.67 2djrA18 LEU 51 HG -0.92 -0.07 -0.12 -0.04 1.64 0.49 2djrA18 LEU 51 HD13 -1.78 0.01 -0.26 -0.04 0.93 -1.14 2djrA18 LEU 51 HD23 -1.59 0.03 -0.18 -0.04 0.89 -0.89 2djrA18 TRP 52 H -0.02 0.46 -0.12 -0.55 7.97 7.74 2djrA18 TRP 52 HA 0.03 0.02 0.41 -0.75 4.62 4.32 2djrA18 TRP 52 HB2 -0.05 0.15 0.05 -0.04 3.23 3.34 2djrA18 TRP 52 HB3 -0.01 0.04 -0.05 -0.04 3.23 3.16 2djrA18 TRP 52 HD1 -0.09 0.08 0.07 -0.04 7.22 7.24 2djrA18 TRP 52 HE1 -0.03 0.34 0.25 -0.04 10.20 10.71 2djrA18 TRP 52 HE3 0.02 0.01 -0.05 -0.04 7.59 7.53 2djrA18 TRP 52 HZ2 0.01 -0.13 -0.00 -0.04 7.44 7.27 2djrA18 TRP 52 HZ3 0.23 0.10 -0.08 -0.04 7.13 7.34 2djrA18 TRP 52 HH2 -0.18 0.05 -0.09 -0.04 7.19 6.93 2djrA18 LYS 53 H 0.18 0.31 -0.16 -0.55 8.42 8.20 2djrA18 LYS 53 HA 0.10 0.05 0.25 -0.75 4.32 3.96 2djrA18 LYS 53 HB2 0.04 0.12 0.07 -0.04 1.87 2.06 2djrA18 LYS 53 HB3 0.05 0.01 -0.04 -0.04 1.79 1.77 2djrA18 LYS 53 HG2 0.03 0.01 0.02 -0.04 1.46 1.47 2djrA18 LYS 53 HG3 0.06 -0.03 0.02 -0.04 1.46 1.47 2djrA18 LYS 53 HD2 0.01 0.04 0.01 -0.04 1.69 1.70 2djrA18 LYS 53 HD3 0.00 -0.01 0.02 -0.04 1.68 1.65 2djrA18 LYS 53 HE2 0.00 -0.03 0.00 -0.04 2.99 2.92 2djrA18 LYS 53 HE3 0.01 0.04 0.00 -0.04 2.99 3.00 2djrA18 HIS 54 H 0.16 0.29 -0.74 -0.55 8.41 7.57 2djrA18 HIS 54 HA 0.05 0.07 0.55 -0.75 4.63 4.55 2djrA18 HIS 54 HB2 0.06 0.02 0.05 -0.04 3.26 3.36 2djrA18 HIS 54 HB3 0.22 0.19 0.13 -0.04 3.20 3.70 2djrA18 HIS 54 HD2 0.32 0.03 -0.07 -0.04 6.97 7.21 2djrA18 HIS 54 HE1 0.04 0.01 -0.01 -0.04 7.75 7.74 2djrA18 LEU 55 H 0.19 0.48 0.10 -0.55 8.37 8.59 2djrA18 LEU 55 HA 0.13 -0.04 0.51 -0.75 4.35 4.19 2djrA18 LEU 55 HB2 0.07 0.04 0.23 -0.04 1.64 1.93 2djrA18 LEU 55 HB3 -0.14 -0.00 -0.00 -0.04 1.64 1.45 2djrA18 LEU 55 HG 0.20 0.19 0.10 -0.04 1.64 2.09 2djrA18 LEU 55 HD13 -0.56 -0.02 -0.12 -0.04 0.93 0.19 2djrA18 LEU 55 HD23 -0.62 -0.01 0.05 -0.04 0.89 0.26 2djrA18 LYS 56 H 0.13 0.76 -0.07 -0.55 8.42 8.69 2djrA18 LYS 56 HA 0.05 0.04 0.32 -0.75 4.32 3.98 2djrA18 LYS 56 HB2 0.08 0.05 -0.13 -0.04 1.87 1.82 2djrA18 LYS 56 HB3 0.05 0.07 0.05 -0.04 1.79 1.92 2djrA18 LYS 56 HG2 0.16 0.10 -0.08 -0.04 1.46 1.60 2djrA18 LYS 56 HG3 0.27 -0.09 -0.06 -0.04 1.46 1.54 2djrA18 LYS 56 HD2 0.24 -0.13 -0.17 -0.04 1.69 1.59 2djrA18 LYS 56 HD3 0.11 0.01 -0.24 -0.04 1.68 1.52 2djrA18 LYS 56 HE2 0.02 0.16 -0.10 -0.04 2.99 3.03 2djrA18 LYS 56 HE3 -0.08 -0.14 -0.10 -0.04 2.99 2.63 2djrA18 SER 57 H -0.03 0.08 -0.93 -0.55 8.46 7.04 2djrA18 SER 57 HA -0.03 0.08 0.63 -0.75 4.49 4.42 2djrA18 SER 57 HB2 -0.00 0.12 0.17 -0.04 3.95 4.20 2djrA18 SER 57 HB3 -0.08 0.00 0.31 -0.04 3.93 4.12 2djrA18 MET 58 H -0.25 0.34 0.06 -0.55 8.47 8.08 2djrA18 MET 58 HA -0.18 0.22 0.96 -0.75 4.52 4.77 2djrA18 MET 58 HB2 -0.33 -0.02 0.10 -0.04 2.15 1.86 2djrA18 MET 58 HB3 -0.30 0.01 -0.02 -0.04 2.03 1.68 2djrA18 MET 58 HG2 -0.94 0.15 0.11 -0.04 2.63 1.90 2djrA18 MET 58 HG3 -1.24 0.03 -0.07 -0.04 2.56 1.24 2djrA18 MET 58 HE3 -0.07 0.01 -0.01 -0.04 2.10 1.99 2djrA18 HIS 59 H -0.22 0.23 0.27 -0.55 8.41 8.15 2djrA18 HIS 59 HA -0.09 0.11 0.83 -0.75 4.63 4.73 2djrA18 HIS 59 HB2 -0.18 0.02 0.32 -0.04 3.26 3.38 2djrA18 HIS 59 HB3 -0.16 -0.10 0.25 -0.04 3.20 3.14 2djrA18 HIS 59 HD2 -0.07 0.03 0.00 -0.04 6.97 6.89 2djrA18 HIS 59 HE1 0.02 -0.14 0.01 -0.04 7.75 7.60 2djrA18 ARG 60 H -0.05 0.16 -0.68 -0.55 8.46 7.34 2djrA18 ARG 60 HA 0.02 0.04 0.36 -0.75 4.34 4.02 2djrA18 ARG 60 HB2 -0.01 0.38 0.01 -0.04 1.90 2.23 2djrA18 ARG 60 HB3 -0.02 -0.04 -0.05 -0.04 1.80 1.65 2djrA18 ARG 60 HG2 0.01 -0.06 -0.16 -0.04 1.67 1.42 2djrA18 ARG 60 HG3 0.01 0.07 0.07 -0.04 1.67 1.77 2djrA18 ARG 60 HD2 -0.01 -0.04 -0.07 -0.04 3.22 3.06 2djrA18 ARG 60 HD3 -0.00 0.00 -0.05 -0.04 3.22 3.13 2djrA18 GLU 61 H -0.01 0.15 -0.31 -0.55 8.60 7.88 2djrA18 GLU 61 HA 0.00 0.13 0.45 -0.75 4.29 4.12 2djrA18 GLU 61 HB2 -0.00 0.01 0.06 -0.04 2.09 2.11 2djrA18 GLU 61 HB3 0.00 0.03 -0.06 -0.04 1.99 1.92 2djrA18 GLU 61 HG2 -0.00 0.03 -0.00 -0.04 2.34 2.33 2djrA18 GLU 61 HG3 -0.01 0.01 -0.01 -0.04 2.34 2.29 2djrA18 GLU 62 H 0.02 0.08 -0.30 -0.55 8.60 7.84 2djrA18 GLU 62 HA -0.01 0.07 0.41 -0.75 4.29 4.01 2djrA18 GLU 62 HB2 0.02 -0.02 0.10 -0.04 2.09 2.15 2djrA18 GLU 62 HB3 -0.02 0.12 0.18 -0.04 1.99 2.23 2djrA18 GLU 62 HG2 -0.15 -0.03 -0.04 -0.04 2.34 2.08 2djrA18 GLU 62 HG3 -0.09 0.02 -0.34 -0.04 2.34 1.88 2djrA18 LEU 63 H -0.02 0.53 -0.14 -0.55 8.37 8.19 2djrA18 LEU 63 HA -0.13 -0.03 0.34 -0.75 4.35 3.77 2djrA18 LEU 63 HB2 0.07 0.09 0.06 -0.04 1.64 1.83 2djrA18 LEU 63 HB3 0.21 0.03 -0.06 -0.04 1.64 1.78 2djrA18 LEU 63 HG -0.03 0.29 -0.07 -0.04 1.64 1.79 2djrA18 LEU 63 HD13 0.21 -0.01 -0.35 -0.04 0.93 0.74 2djrA18 LEU 63 HD23 -0.17 -0.04 -0.08 -0.04 0.89 0.56 2djrA18 GLU 64 H 0.03 0.41 -0.11 -0.55 8.60 8.38 2djrA18 GLU 64 HA 0.05 0.06 0.24 -0.75 4.29 3.89 2djrA18 GLU 64 HB2 0.02 -0.04 0.00 -0.04 2.09 2.03 2djrA18 GLU 64 HB3 0.02 0.06 0.11 -0.04 1.99 2.14 2djrA18 GLU 64 HG2 0.01 0.03 0.24 -0.04 2.34 2.57 2djrA18 GLU 64 HG3 0.01 0.04 -0.02 -0.04 2.34 2.33 2djrA18 LYS 65 H 0.00 0.32 -0.42 -0.55 8.42 7.78 2djrA18 LYS 65 HA 0.01 -0.06 0.37 -0.75 4.32 3.88 2djrA18 LYS 65 HB2 0.00 0.06 0.15 -0.04 1.87 2.04 2djrA18 LYS 65 HB3 -0.01 0.09 0.15 -0.04 1.79 1.98 2djrA18 LYS 65 HG2 0.00 -0.07 -0.03 -0.04 1.46 1.32 2djrA18 LYS 65 HG3 0.00 -0.01 -0.17 -0.04 1.46 1.24 2djrA18 LYS 65 HD2 0.01 -0.06 0.00 -0.04 1.69 1.60 2djrA18 LYS 65 HD3 0.01 0.02 0.05 -0.04 1.68 1.71 2djrA18 LYS 65 HE2 0.00 0.06 -0.00 -0.04 2.99 3.01 2djrA18 LYS 65 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.90 2djrA18 SER 66 H -0.03 0.38 -0.19 -0.55 8.46 8.07 2djrA18 SER 66 HA 0.01 0.01 0.44 -0.75 4.49 4.20 2djrA18 SER 66 HB2 -0.20 0.16 0.13 -0.04 3.95 4.00 2djrA18 SER 66 HB3 -0.07 -0.21 0.11 -0.04 3.93 3.73 2djrA18 GLY 67 H 0.10 0.08 0.09 -0.55 8.43 8.16 2djrA18 GLY 67 HA2 0.09 0.21 0.58 -0.51 4.01 4.38 2djrA18 GLY 67 HA3 0.12 -0.03 0.42 -0.51 4.01 4.02 2djrA18 HIS 68 H 0.20 0.69 -0.84 -0.55 8.41 7.91 2djrA18 HIS 68 HA 0.10 0.06 0.72 -0.75 4.63 4.75 2djrA18 HIS 68 HB2 0.13 0.30 -0.06 -0.04 3.26 3.59 2djrA18 HIS 68 HB3 0.18 -0.03 0.07 -0.04 3.20 3.37 2djrA18 HIS 68 HD2 0.56 -0.03 -0.08 -0.04 6.97 7.38 2djrA18 HIS 68 HE1 0.22 0.00 -0.09 -0.04 7.75 7.83 2djrA18 GLY 69 H 0.09 0.11 -0.52 -0.55 8.43 7.57 2djrA18 GLY 69 HA2 0.04 0.23 0.37 -0.51 4.01 4.14 2djrA18 GLY 69 HA3 0.03 -0.01 0.23 -0.51 4.01 3.75 2djrA18 GLN 70 H 0.01 0.07 -0.07 -0.55 8.47 7.93 2djrA18 GLN 70 HA -0.03 0.02 0.27 -0.75 4.36 3.86 2djrA18 GLN 70 HB2 -0.05 -0.03 0.01 -0.04 2.15 2.04 2djrA18 GLN 70 HB3 -0.06 -0.01 -0.05 -0.04 2.02 1.86 2djrA18 GLN 70 HG2 -0.02 0.02 0.04 -0.04 2.40 2.40 2djrA18 GLN 70 HG3 -0.00 0.01 0.05 -0.04 2.39 2.41 2djrA18 GLN 70 HE21 -0.00 0.01 0.01 -0.04 6.97 6.95 2djrA18 GLN 70 HE22 -0.00 -0.01 0.00 -0.04 7.69 7.64 2djrA18 SER 71 H -0.09 -0.01 -0.70 -0.55 8.46 7.11 2djrA18 SER 71 HA -0.24 -0.04 0.53 -0.75 4.49 3.99 2djrA18 SER 71 HB2 -0.43 -0.10 -0.03 -0.04 3.95 3.35 2djrA18 SER 71 HB3 -0.28 0.14 -0.04 -0.04 3.93 3.70 2djrA18 GLY 72 H -0.20 -0.00 0.14 -0.55 8.43 7.82 2djrA18 GLY 72 HA2 -0.09 -0.14 0.35 -0.51 4.01 3.62 2djrA18 GLY 72 HA3 -0.08 0.03 0.30 -0.51 4.01 3.75 2djrA18 PRO 73 HA -0.02 0.23 0.36 -0.51 4.44 4.50 2djrA18 PRO 73 HB2 -0.02 -0.05 -0.06 -0.04 2.28 2.11 2djrA18 PRO 73 HB3 -0.03 0.10 -0.03 -0.04 2.02 2.02 2djrA18 PRO 73 HG2 -0.04 -0.10 0.03 -0.04 2.03 1.88 2djrA18 PRO 73 HG3 -0.04 0.04 0.04 -0.04 2.03 2.03 2djrA18 PRO 73 HD2 -0.07 -0.10 0.18 -0.04 3.68 3.65 2djrA18 PRO 73 HD3 -0.08 0.36 -0.07 -0.04 3.65 3.82 2djrA18 SER 74 H -0.03 -0.08 -0.25 -0.55 8.46 7.55 2djrA18 SER 74 HA -0.01 0.24 0.83 -0.75 4.49 4.80 2djrA18 SER 74 HB2 -0.02 -0.14 0.07 -0.04 3.95 3.82 2djrA18 SER 74 HB3 -0.01 -0.01 -0.04 -0.04 3.93 3.83 2djrA18 SER 75 H -0.03 -0.05 0.06 -0.55 8.46 7.90 2djrA18 SER 75 HA -0.02 -0.04 0.32 -0.75 4.49 4.00 2djrA18 SER 75 HB2 -0.04 -0.09 0.09 -0.04 3.95 3.87 2djrA18 SER 75 HB3 -0.02 0.11 -0.03 -0.04 3.93 3.94 2djrA18 GLY 76 H -0.01 0.01 0.08 -0.55 8.43 7.97 2djrA18 GLY 76 HA2 0.00 0.30 0.73 -0.51 4.01 4.54 2djrA18 GLY 76 HA3 -0.00 0.07 0.19 -0.51 4.01 3.75