============================================================================= 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 1.546 -4.020 8.605 -99.200 -91.000 TRP6 11 1.020 -0.435 -4.029 7.323 -99.200 -91.000 TYR 13 0.840 4.351 5.822 8.111 -99.200 -91.000 PHE 14 1.000 -0.048 1.931 3.906 -99.200 -91.000 HIS 15 0.900 -8.034 1.758 8.503 -99.200 -91.000 HIS 23 0.900 -14.063 -13.077 1.247 -99.200 -91.000 HIS 24 0.900 -7.839 -12.950 4.925 -99.200 -91.000 TYR 28 0.840 -8.314 -4.498 -1.631 -99.200 -91.000 TRP 52 1.040 8.263 -0.562 4.517 -99.200 -91.000 TRP6 52 1.020 9.090 1.327 5.664 -99.200 -91.000 HIS 54 0.900 0.557 4.614 -1.343 -99.200 -91.000 HIS 59 0.900 2.271 9.044 1.872 -99.200 -91.000 HIS 68 0.900 11.247 4.176 9.483 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2djrA6 GLY 1 HA2 0.02 -0.07 0.18 -0.51 4.01 3.64 2djrA6 GLY 1 HA3 0.02 -0.04 0.21 -0.51 4.01 3.69 2djrA6 SER 2 H 0.02 0.19 0.14 -0.55 8.46 8.27 2djrA6 SER 2 HA 0.01 0.13 0.88 -0.75 4.49 4.76 2djrA6 SER 2 HB2 0.01 -0.06 0.10 -0.04 3.95 3.96 2djrA6 SER 2 HB3 0.01 0.03 -0.11 -0.04 3.93 3.83 2djrA6 SER 3 H 0.01 0.09 0.13 -0.55 8.46 8.15 2djrA6 SER 3 HA 0.03 0.02 0.32 -0.75 4.49 4.10 2djrA6 SER 3 HB2 0.01 0.02 0.14 -0.04 3.95 4.09 2djrA6 SER 3 HB3 0.02 0.03 0.01 -0.04 3.93 3.95 2djrA6 GLY 4 H 0.04 0.15 0.10 -0.55 8.43 8.16 2djrA6 GLY 4 HA2 0.03 -0.00 0.32 -0.51 4.01 3.85 2djrA6 GLY 4 HA3 0.03 0.24 0.86 -0.51 4.01 4.63 2djrA6 SER 5 H 0.05 0.13 -0.10 -0.55 8.46 7.99 2djrA6 SER 5 HA 0.06 0.02 0.35 -0.75 4.49 4.16 2djrA6 SER 5 HB2 0.08 0.01 0.10 -0.04 3.95 4.10 2djrA6 SER 5 HB3 0.10 -0.06 0.04 -0.04 3.93 3.97 2djrA6 SER 6 H 0.06 0.09 0.20 -0.55 8.46 8.27 2djrA6 SER 6 HA 0.07 0.21 0.73 -0.75 4.49 4.74 2djrA6 SER 6 HB2 0.04 -0.06 0.12 -0.04 3.95 4.01 2djrA6 SER 6 HB3 0.03 0.07 0.09 -0.04 3.93 4.09 2djrA6 GLY 7 H 0.09 0.16 0.10 -0.55 8.43 8.24 2djrA6 GLY 7 HA2 0.18 0.04 0.41 -0.51 4.01 4.13 2djrA6 GLY 7 HA3 0.18 0.09 0.51 -0.51 4.01 4.29 2djrA6 SER 8 H 0.27 0.41 0.37 -0.55 8.46 8.96 2djrA6 SER 8 HA 0.28 -0.06 0.34 -0.75 4.49 4.29 2djrA6 SER 8 HB2 0.38 -0.04 0.13 -0.04 3.95 4.38 2djrA6 SER 8 HB3 0.24 0.05 -0.11 -0.04 3.93 4.08 2djrA6 GLU 9 H 0.44 -0.03 -0.47 -0.55 8.60 7.99 2djrA6 GLU 9 HA 0.19 0.27 0.82 -0.75 4.29 4.81 2djrA6 GLU 9 HB2 0.37 0.11 -0.02 -0.04 2.09 2.51 2djrA6 GLU 9 HB3 0.42 -0.04 -0.06 -0.04 1.99 2.27 2djrA6 GLU 9 HG2 0.33 0.01 -0.04 -0.04 2.34 2.60 2djrA6 GLU 9 HG3 0.12 -0.05 0.05 -0.04 2.34 2.43 2djrA6 ALA 10 H -0.16 0.03 0.02 -0.55 8.40 7.75 2djrA6 ALA 10 HA -0.60 0.14 0.28 -0.75 4.34 3.41 2djrA6 ALA 10 HB3 -1.64 0.02 -0.02 -0.04 1.41 -0.27 2djrA6 TRP 11 H 0.02 0.05 -0.81 -0.55 7.97 6.68 2djrA6 TRP 11 HA 0.09 0.01 0.23 -0.75 4.62 4.19 2djrA6 TRP 11 HB2 0.01 0.14 -0.08 -0.04 3.23 3.26 2djrA6 TRP 11 HB3 0.02 0.09 -0.08 -0.04 3.23 3.21 2djrA6 TRP 11 HD1 0.03 0.10 -0.02 -0.04 7.22 7.29 2djrA6 TRP 11 HE1 -0.00 0.01 -0.03 -0.04 10.20 10.14 2djrA6 TRP 11 HE3 0.07 0.08 -0.11 -0.04 7.59 7.59 2djrA6 TRP 11 HZ2 -0.05 0.00 -0.07 -0.04 7.44 7.28 2djrA6 TRP 11 HZ3 -0.02 -0.05 -0.21 -0.04 7.13 6.81 2djrA6 TRP 11 HH2 -0.08 0.02 -0.14 -0.04 7.19 6.94 2djrA6 GLU 12 H 0.09 0.54 -0.37 -0.55 8.60 8.31 2djrA6 GLU 12 HA -0.03 0.07 0.37 -0.75 4.29 3.95 2djrA6 GLU 12 HB2 -0.47 0.02 0.02 -0.04 2.09 1.62 2djrA6 GLU 12 HB3 -0.34 -0.02 0.08 -0.04 1.99 1.67 2djrA6 GLU 12 HG2 0.01 0.14 0.16 -0.04 2.34 2.61 2djrA6 GLU 12 HG3 -0.07 -0.04 0.06 -0.04 2.34 2.25 2djrA6 TYR 13 H 0.11 0.54 -0.61 -0.55 8.29 7.78 2djrA6 TYR 13 HA -0.23 0.18 0.78 -0.75 4.56 4.54 2djrA6 TYR 13 HB2 -0.34 0.09 0.08 -0.04 3.06 2.84 2djrA6 TYR 13 HB3 -0.54 -0.15 0.17 -0.04 2.98 2.42 2djrA6 TYR 13 HD2 -0.31 0.03 -0.00 -0.04 7.15 6.82 2djrA6 TYR 13 HE2 -0.25 -0.00 -0.12 -0.04 6.85 6.43 2djrA6 PHE 14 H 0.20 0.79 -0.21 -0.55 8.34 8.56 2djrA6 PHE 14 HA 0.06 0.13 0.65 -0.75 4.62 4.70 2djrA6 PHE 14 HB2 0.16 -0.03 -0.11 -0.04 3.15 3.12 2djrA6 PHE 14 HB3 0.11 -0.09 -0.23 -0.04 3.06 2.81 2djrA6 PHE 14 HD2 -0.11 0.11 -0.38 -0.04 7.28 6.86 2djrA6 PHE 14 HE2 -0.21 -0.00 -0.05 -0.04 7.38 7.07 2djrA6 PHE 14 HZ 0.14 -0.01 0.02 -0.04 7.32 7.42 2djrA6 HIS 15 H 0.13 0.43 0.15 -0.55 8.41 8.57 2djrA6 HIS 15 HA 0.14 0.11 0.84 -0.75 4.63 4.96 2djrA6 HIS 15 HB2 0.04 0.02 0.07 -0.04 3.26 3.34 2djrA6 HIS 15 HB3 0.06 0.01 -0.20 -0.04 3.20 3.03 2djrA6 HIS 15 HD2 0.03 0.02 -0.12 -0.04 6.97 6.86 2djrA6 HIS 15 HE1 0.04 -0.05 -0.14 -0.04 7.75 7.56 2djrA6 LEU 16 H 0.13 0.12 0.13 -0.55 8.37 8.21 2djrA6 LEU 16 HA 0.10 0.10 0.61 -0.75 4.35 4.41 2djrA6 LEU 16 HB2 -0.01 -0.06 0.10 -0.04 1.64 1.64 2djrA6 LEU 16 HB3 0.01 0.28 0.09 -0.04 1.64 1.98 2djrA6 LEU 16 HG -0.22 -0.08 -0.00 -0.04 1.64 1.30 2djrA6 LEU 16 HD13 -0.27 -0.02 -0.09 -0.04 0.93 0.51 2djrA6 LEU 16 HD23 0.05 0.06 -0.04 -0.04 0.89 0.91 2djrA6 ALA 17 H 0.09 0.23 0.33 -0.55 8.40 8.50 2djrA6 ALA 17 HA 0.22 0.16 0.74 -0.75 4.34 4.71 2djrA6 ALA 17 HB3 0.10 -0.02 0.09 -0.04 1.41 1.55 2djrA6 PRO 18 HA 0.04 0.04 0.47 -0.51 4.44 4.47 2djrA6 PRO 18 HB2 0.03 0.05 -0.05 -0.04 2.28 2.26 2djrA6 PRO 18 HB3 0.02 0.03 0.10 -0.04 2.02 2.13 2djrA6 PRO 18 HG2 0.04 -0.00 0.11 -0.04 2.03 2.14 2djrA6 PRO 18 HG3 0.03 0.04 0.08 -0.04 2.03 2.14 2djrA6 PRO 18 HD2 0.10 0.05 0.23 -0.04 3.68 4.03 2djrA6 PRO 18 HD3 0.08 0.19 0.22 -0.04 3.65 4.10 2djrA6 ALA 19 H 0.04 0.14 0.20 -0.55 8.40 8.23 2djrA6 ALA 19 HA 0.05 0.09 0.87 -0.75 4.34 4.60 2djrA6 ALA 19 HB3 0.07 0.03 -0.07 -0.04 1.41 1.40 2djrA6 ARG 20 H 0.02 0.04 0.14 -0.55 8.46 8.11 2djrA6 ARG 20 HA 0.01 0.19 0.77 -0.75 4.34 4.55 2djrA6 ARG 20 HB2 -0.01 -0.08 0.16 -0.04 1.90 1.93 2djrA6 ARG 20 HB3 -0.01 -0.00 -0.02 -0.04 1.80 1.74 2djrA6 ARG 20 HG2 0.01 0.04 -0.04 -0.04 1.67 1.63 2djrA6 ARG 20 HG3 0.01 0.02 -0.11 -0.04 1.67 1.55 2djrA6 ARG 20 HD2 0.01 0.02 -0.03 -0.04 3.22 3.17 2djrA6 ARG 20 HD3 0.00 -0.02 0.00 -0.04 3.22 3.17 2djrA6 ALA 21 H -0.02 -0.03 0.11 -0.55 8.40 7.91 2djrA6 ALA 21 HA -0.02 0.17 0.56 -0.75 4.34 4.30 2djrA6 ALA 21 HB3 -0.13 -0.02 0.10 -0.04 1.41 1.32 2djrA6 GLY 22 H 0.02 0.11 0.11 -0.55 8.43 8.12 2djrA6 GLY 22 HA2 0.04 0.10 0.26 -0.51 4.01 3.90 2djrA6 GLY 22 HA3 0.06 -0.01 0.29 -0.51 4.01 3.84 2djrA6 HIS 23 H 0.23 -0.09 -0.53 -0.55 8.41 7.48 2djrA6 HIS 23 HA 0.02 -0.08 0.30 -0.75 4.63 4.11 2djrA6 HIS 23 HB2 0.05 -0.06 0.01 -0.04 3.26 3.23 2djrA6 HIS 23 HB3 0.10 0.09 -0.03 -0.04 3.20 3.31 2djrA6 HIS 23 HD2 -0.00 -0.08 -0.02 -0.04 6.97 6.83 2djrA6 HIS 23 HE1 0.02 0.01 -0.00 -0.04 7.75 7.74 2djrA6 HIS 24 H 0.05 -0.03 0.19 -0.55 8.41 8.08 2djrA6 HIS 24 HA 0.02 0.18 0.41 -0.75 4.63 4.49 2djrA6 HIS 24 HB2 -0.01 -0.03 0.10 -0.04 3.26 3.28 2djrA6 HIS 24 HB3 -0.01 0.06 0.16 -0.04 3.20 3.37 2djrA6 HIS 24 HD2 -0.02 0.04 0.01 -0.04 6.97 6.95 2djrA6 HIS 24 HE1 -0.10 0.01 -0.07 -0.04 7.75 7.55 2djrA6 PRO 25 HA 0.03 0.17 0.44 -0.51 4.44 4.56 2djrA6 PRO 25 HB2 -0.02 0.01 0.08 -0.04 2.28 2.31 2djrA6 PRO 25 HB3 0.02 0.00 0.18 -0.04 2.02 2.17 2djrA6 PRO 25 HG2 -0.03 -0.00 -0.01 -0.04 2.03 1.94 2djrA6 PRO 25 HG3 0.00 0.05 0.07 -0.04 2.03 2.11 2djrA6 PRO 25 HD2 0.08 0.05 0.21 -0.04 3.68 3.98 2djrA6 PRO 25 HD3 0.06 0.21 0.19 -0.04 3.65 4.08 2djrA6 ASN 26 H -0.32 0.03 -0.93 -0.55 8.53 6.76 2djrA6 ASN 26 HA -0.14 0.15 0.55 -0.75 4.76 4.57 2djrA6 ASN 26 HB2 -0.27 -0.01 -0.00 -0.04 2.88 2.55 2djrA6 ASN 26 HB3 -0.72 0.01 0.08 -0.04 2.79 2.11 2djrA6 ASN 26 HD21 0.05 -0.03 -0.00 -0.04 7.03 7.00 2djrA6 ASN 26 HD22 -0.10 -0.00 0.06 -0.04 7.74 7.65 2djrA6 GLN 27 H -0.10 0.28 -0.76 -0.55 8.47 7.34 2djrA6 GLN 27 HA -0.23 0.09 0.59 -0.75 4.36 4.05 2djrA6 GLN 27 HB2 0.00 0.16 0.00 -0.04 2.15 2.28 2djrA6 GLN 27 HB3 0.03 -0.09 0.11 -0.04 2.02 2.02 2djrA6 GLN 27 HG2 0.08 0.00 -0.04 -0.04 2.40 2.41 2djrA6 GLN 27 HG3 -0.28 -0.03 -0.13 -0.04 2.39 1.90 2djrA6 GLN 27 HE21 0.13 0.02 -0.04 -0.04 6.97 7.04 2djrA6 GLN 27 HE22 -0.04 -0.03 -0.03 -0.04 7.69 7.55 2djrA6 TYR 28 H 0.06 0.20 0.09 -0.55 8.29 8.10 2djrA6 TYR 28 HA -0.01 0.15 0.77 -0.75 4.56 4.72 2djrA6 TYR 28 HB2 0.01 0.01 -0.02 -0.04 3.06 3.02 2djrA6 TYR 28 HB3 -0.01 -0.01 -0.16 -0.04 2.98 2.76 2djrA6 TYR 28 HD2 -0.00 -0.04 -0.17 -0.04 7.15 6.89 2djrA6 TYR 28 HE2 0.01 -0.01 -0.06 -0.04 6.85 6.75 2djrA6 ALA 29 H 0.14 0.39 -0.01 -0.55 8.40 8.37 2djrA6 ALA 29 HA 0.16 0.18 0.76 -0.75 4.34 4.69 2djrA6 ALA 29 HB3 0.11 0.03 -0.02 -0.04 1.41 1.49 2djrA6 THR 30 H -0.14 0.80 0.19 -0.55 8.28 8.58 2djrA6 THR 30 HA -0.04 0.09 0.58 -0.75 4.39 4.27 2djrA6 THR 30 HB -1.49 0.07 0.15 -0.04 4.32 3.00 2djrA6 THR 30 HG23 -0.01 0.03 -0.22 -0.04 1.22 0.97 2djrA6 CYS 31 H 0.06 0.58 0.22 -0.55 8.50 8.82 2djrA6 CYS 31 HA -0.74 0.29 0.71 -0.75 4.58 4.08 2djrA6 CYS 31 HB2 -0.01 0.25 0.28 -0.04 2.97 3.45 2djrA6 CYS 31 HB3 -0.06 -0.57 0.35 -0.04 2.97 2.66 2djrA6 ARG 32 H -0.33 0.65 -0.08 -0.55 8.46 8.15 2djrA6 ARG 32 HA -0.01 0.15 0.48 -0.75 4.34 4.21 2djrA6 ARG 32 HB2 -0.11 0.02 -0.05 -0.04 1.90 1.73 2djrA6 ARG 32 HB3 -0.04 0.01 0.08 -0.04 1.80 1.81 2djrA6 ARG 32 HG2 0.11 -0.01 -0.13 -0.04 1.67 1.59 2djrA6 ARG 32 HG3 0.06 -0.01 -0.29 -0.04 1.67 1.39 2djrA6 ARG 32 HD2 0.11 0.10 -0.32 -0.04 3.22 3.07 2djrA6 ARG 32 HD3 -0.03 0.16 -0.19 -0.04 3.22 3.12 2djrA6 LEU 33 H -0.24 -0.04 -0.30 -0.55 8.37 7.25 2djrA6 LEU 33 HA -0.10 0.23 0.73 -0.75 4.35 4.46 2djrA6 LEU 33 HB2 -0.50 -0.11 0.14 -0.04 1.64 1.13 2djrA6 LEU 33 HB3 -0.57 0.03 -0.01 -0.04 1.64 1.05 2djrA6 LEU 33 HG -0.12 -0.01 -0.00 -0.04 1.64 1.47 2djrA6 LEU 33 HD13 -1.02 -0.01 0.03 -0.04 0.93 -0.10 2djrA6 LEU 33 HD23 -0.05 0.03 0.00 -0.04 0.89 0.83 2djrA6 CYS 34 H 0.02 -0.15 0.02 -0.55 8.50 7.84 2djrA6 CYS 34 HA 0.07 0.28 0.90 -0.75 4.58 5.08 2djrA6 CYS 34 HB2 0.09 0.06 -0.01 -0.04 2.97 3.06 2djrA6 CYS 34 HB3 0.19 0.02 -0.05 -0.04 2.97 3.09 2djrA6 GLY 35 H 0.01 -0.21 0.13 -0.55 8.43 7.83 2djrA6 GLY 35 HA2 0.00 0.29 0.30 -0.51 4.01 4.10 2djrA6 GLY 35 HA3 0.02 0.21 0.86 -0.51 4.01 4.59 2djrA6 ARG 36 H 0.02 -0.10 0.21 -0.55 8.46 8.04 2djrA6 ARG 36 HA -0.02 0.21 0.89 -0.75 4.34 4.67 2djrA6 ARG 36 HB2 0.01 -0.10 0.10 -0.04 1.90 1.87 2djrA6 ARG 36 HB3 -0.07 0.11 -0.05 -0.04 1.80 1.75 2djrA6 ARG 36 HG2 0.01 0.07 -0.03 -0.04 1.67 1.67 2djrA6 ARG 36 HG3 0.06 -0.03 -0.14 -0.04 1.67 1.52 2djrA6 ARG 36 HD2 0.13 -0.02 -0.02 -0.04 3.22 3.26 2djrA6 ARG 36 HD3 0.02 0.03 -0.00 -0.04 3.22 3.22 2djrA6 GLN 37 H -0.06 0.15 0.16 -0.55 8.47 8.18 2djrA6 GLN 37 HA -0.01 0.24 0.57 -0.75 4.36 4.41 2djrA6 GLN 37 HB2 -0.20 -0.01 0.12 -0.04 2.15 2.02 2djrA6 GLN 37 HB3 -0.18 -0.04 -0.07 -0.04 2.02 1.68 2djrA6 GLN 37 HG2 -0.14 0.01 -0.03 -0.04 2.40 2.20 2djrA6 GLN 37 HG3 -0.06 0.03 -0.12 -0.04 2.39 2.20 2djrA6 GLN 37 HE21 -0.03 -0.02 -0.14 -0.04 6.97 6.74 2djrA6 GLN 37 HE22 -0.02 0.26 0.08 -0.04 7.69 7.97 2djrA6 VAL 38 H 0.04 0.72 0.35 -0.55 8.24 8.80 2djrA6 VAL 38 HA -0.02 0.13 0.90 -0.75 4.13 4.38 2djrA6 VAL 38 HB -0.28 -0.04 0.10 -0.04 2.12 1.86 2djrA6 VAL 38 HG13 -0.20 0.05 -0.17 -0.04 0.97 0.62 2djrA6 VAL 38 HG23 -0.22 0.07 -0.25 -0.04 0.95 0.51 2djrA6 SER 39 H 0.12 0.16 0.10 -0.55 8.46 8.29 2djrA6 SER 39 HA -0.01 0.13 0.69 -0.75 4.49 4.55 2djrA6 SER 39 HB2 -0.14 -0.06 0.14 -0.04 3.95 3.84 2djrA6 SER 39 HB3 -0.11 0.04 0.09 -0.04 3.93 3.91 2djrA6 ARG 40 H -0.08 0.21 0.16 -0.55 8.46 8.20 2djrA6 ARG 40 HA -0.11 0.07 0.62 -0.75 4.34 4.16 2djrA6 ARG 40 HB2 -0.02 0.03 0.13 -0.04 1.90 2.00 2djrA6 ARG 40 HB3 -0.01 -0.06 0.06 -0.04 1.80 1.74 2djrA6 ARG 40 HG2 0.01 0.01 0.01 -0.04 1.67 1.65 2djrA6 ARG 40 HG3 0.10 0.04 -0.00 -0.04 1.67 1.77 2djrA6 ARG 40 HD2 0.12 0.02 -0.09 -0.04 3.22 3.22 2djrA6 ARG 40 HD3 -0.03 -0.04 -0.02 -0.04 3.22 3.09 2djrA6 GLY 41 H -0.05 -0.00 0.06 -0.55 8.43 7.89 2djrA6 GLY 41 HA2 -0.03 0.02 0.29 -0.51 4.01 3.78 2djrA6 GLY 41 HA3 -0.02 0.19 0.36 -0.51 4.01 4.03 2djrA6 PRO 42 HA -0.00 -0.01 0.45 -0.51 4.44 4.37 2djrA6 PRO 42 HB2 -0.00 0.05 0.10 -0.04 2.28 2.38 2djrA6 PRO 42 HB3 -0.00 0.01 0.11 -0.04 2.02 2.10 2djrA6 PRO 42 HG2 -0.00 0.07 0.16 -0.04 2.03 2.23 2djrA6 PRO 42 HG3 -0.00 0.04 0.10 -0.04 2.03 2.13 2djrA6 PRO 42 HD2 -0.01 0.14 0.17 -0.04 3.68 3.95 2djrA6 PRO 42 HD3 -0.01 0.09 0.16 -0.04 3.65 3.84 2djrA6 GLY 43 H 0.01 0.11 0.23 -0.55 8.43 8.23 2djrA6 GLY 43 HA2 0.01 -0.12 0.41 -0.51 4.01 3.80 2djrA6 GLY 43 HA3 0.00 0.23 0.79 -0.51 4.01 4.52 2djrA6 VAL 44 H 0.02 0.03 0.19 -0.55 8.24 7.93 2djrA6 VAL 44 HA -0.00 0.30 0.89 -0.75 4.13 4.57 2djrA6 VAL 44 HB -0.02 0.31 -0.04 -0.04 2.12 2.33 2djrA6 VAL 44 HG13 0.03 0.01 0.00 -0.04 0.97 0.97 2djrA6 VAL 44 HG23 -0.05 -0.06 0.17 -0.04 0.95 0.97 2djrA6 ASN 45 H 0.03 -0.10 0.13 -0.55 8.53 8.05 2djrA6 ASN 45 HA 0.06 0.25 0.86 -0.75 4.76 5.18 2djrA6 ASN 45 HB2 0.04 0.07 -0.01 -0.04 2.88 2.94 2djrA6 ASN 45 HB3 0.06 0.04 0.06 -0.04 2.79 2.91 2djrA6 ASN 45 HD21 0.04 0.06 0.02 -0.04 7.03 7.11 2djrA6 ASN 45 HD22 0.03 0.03 0.05 -0.04 7.74 7.81 2djrA6 VAL 46 H 0.02 -0.09 -0.03 -0.55 8.24 7.59 2djrA6 VAL 46 HA 0.01 0.04 0.30 -0.75 4.13 3.73 2djrA6 VAL 46 HB 0.01 -0.05 0.07 -0.04 2.12 2.11 2djrA6 VAL 46 HG13 0.00 0.01 -0.25 -0.04 0.97 0.69 2djrA6 VAL 46 HG23 0.00 0.01 -0.04 -0.04 0.95 0.89 2djrA6 GLY 47 H 0.02 0.02 -1.05 -0.55 8.43 6.87 2djrA6 GLY 47 HA2 0.00 0.09 0.31 -0.51 4.01 3.90 2djrA6 GLY 47 HA3 -0.01 -0.00 0.32 -0.51 4.01 3.81 2djrA6 THR 48 H -0.04 0.16 0.03 -0.55 8.28 7.89 2djrA6 THR 48 HA -0.08 -0.01 0.35 -0.75 4.39 3.90 2djrA6 THR 48 HB -0.00 -0.00 0.06 -0.04 4.32 4.33 2djrA6 THR 48 HG23 0.02 0.02 -0.13 -0.04 1.22 1.09 2djrA6 THR 49 H 0.25 0.02 0.26 -0.55 8.28 8.26 2djrA6 THR 49 HA 0.02 0.35 0.61 -0.75 4.39 4.62 2djrA6 THR 49 HB 0.05 -0.25 0.19 -0.04 4.32 4.28 2djrA6 THR 49 HG23 -0.30 0.00 0.07 -0.04 1.22 0.96 2djrA6 ALA 50 H -0.07 0.27 0.30 -0.55 8.40 8.36 2djrA6 ALA 50 HA -0.03 0.08 0.34 -0.75 4.34 3.97 2djrA6 ALA 50 HB3 -0.12 0.05 0.13 -0.04 1.41 1.42 2djrA6 LEU 51 H -0.38 -0.02 -0.76 -0.55 8.37 6.66 2djrA6 LEU 51 HA -0.71 0.09 0.29 -0.75 4.35 3.27 2djrA6 LEU 51 HB2 -0.71 -0.11 -0.05 -0.04 1.64 0.73 2djrA6 LEU 51 HB3 -0.96 0.07 -0.16 -0.04 1.64 0.55 2djrA6 LEU 51 HG -0.94 -0.04 -0.10 -0.04 1.64 0.53 2djrA6 LEU 51 HD13 -1.85 -0.01 -0.19 -0.04 0.93 -1.16 2djrA6 LEU 51 HD23 -1.59 0.03 -0.16 -0.04 0.89 -0.87 2djrA6 TRP 52 H -0.05 0.43 -0.02 -0.55 7.97 7.79 2djrA6 TRP 52 HA -0.03 -0.02 0.38 -0.75 4.62 4.20 2djrA6 TRP 52 HB2 -0.06 0.11 0.04 -0.04 3.23 3.28 2djrA6 TRP 52 HB3 -0.03 0.07 -0.05 -0.04 3.23 3.17 2djrA6 TRP 52 HD1 -0.09 -0.04 0.21 -0.04 7.22 7.26 2djrA6 TRP 52 HE1 -0.02 -0.15 0.12 -0.04 10.20 10.11 2djrA6 TRP 52 HE3 -0.05 0.00 -0.04 -0.04 7.59 7.46 2djrA6 TRP 52 HZ2 0.02 -0.10 -0.01 -0.04 7.44 7.31 2djrA6 TRP 52 HZ3 -0.10 0.06 -0.09 -0.04 7.13 6.96 2djrA6 TRP 52 HH2 -0.45 0.04 -0.11 -0.04 7.19 6.63 2djrA6 LYS 53 H 0.16 0.29 -0.30 -0.55 8.42 8.02 2djrA6 LYS 53 HA 0.09 0.02 0.25 -0.75 4.32 3.93 2djrA6 LYS 53 HB2 0.04 0.27 0.08 -0.04 1.87 2.22 2djrA6 LYS 53 HB3 0.05 -0.01 -0.05 -0.04 1.79 1.74 2djrA6 LYS 53 HG2 0.04 -0.02 -0.01 -0.04 1.46 1.43 2djrA6 LYS 53 HG3 0.06 -0.01 -0.08 -0.04 1.46 1.39 2djrA6 LYS 53 HD2 0.01 0.03 -0.02 -0.04 1.69 1.67 2djrA6 LYS 53 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.64 2djrA6 LYS 53 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 2djrA6 LYS 53 HE3 0.01 0.03 -0.03 -0.04 2.99 2.95 2djrA6 HIS 54 H 0.14 0.39 -0.50 -0.55 8.41 7.89 2djrA6 HIS 54 HA 0.04 0.06 0.51 -0.75 4.63 4.48 2djrA6 HIS 54 HB2 0.04 0.03 0.08 -0.04 3.26 3.37 2djrA6 HIS 54 HB3 0.18 0.19 0.17 -0.04 3.20 3.70 2djrA6 HIS 54 HD2 0.37 0.01 -0.06 -0.04 6.97 7.24 2djrA6 HIS 54 HE1 0.01 0.02 -0.02 -0.04 7.75 7.72 2djrA6 LEU 55 H 0.16 0.52 0.10 -0.55 8.37 8.60 2djrA6 LEU 55 HA 0.12 -0.06 0.46 -0.75 4.35 4.12 2djrA6 LEU 55 HB2 0.04 0.09 0.16 -0.04 1.64 1.88 2djrA6 LEU 55 HB3 -0.19 -0.03 0.01 -0.04 1.64 1.39 2djrA6 LEU 55 HG 0.09 0.27 0.02 -0.04 1.64 1.99 2djrA6 LEU 55 HD13 -0.76 -0.02 -0.06 -0.04 0.93 0.05 2djrA6 LEU 55 HD23 -0.35 -0.01 0.03 -0.04 0.89 0.52 2djrA6 LYS 56 H 0.10 0.81 -0.15 -0.55 8.42 8.63 2djrA6 LYS 56 HA 0.04 0.01 0.41 -0.75 4.32 4.03 2djrA6 LYS 56 HB2 0.07 0.08 -0.07 -0.04 1.87 1.90 2djrA6 LYS 56 HB3 0.04 -0.00 0.07 -0.04 1.79 1.87 2djrA6 LYS 56 HG2 0.12 0.06 -0.03 -0.04 1.46 1.57 2djrA6 LYS 56 HG3 0.24 -0.09 -0.08 -0.04 1.46 1.49 2djrA6 LYS 56 HD2 0.20 -0.09 -0.35 -0.04 1.69 1.41 2djrA6 LYS 56 HD3 0.06 0.02 -0.08 -0.04 1.68 1.63 2djrA6 LYS 56 HE2 0.23 -0.07 -0.09 -0.04 2.99 3.02 2djrA6 LYS 56 HE3 -0.11 -0.03 -0.07 -0.04 2.99 2.74 2djrA6 SER 57 H -0.05 0.16 -0.75 -0.55 8.46 7.28 2djrA6 SER 57 HA -0.04 0.09 0.63 -0.75 4.49 4.42 2djrA6 SER 57 HB2 -0.00 0.20 0.19 -0.04 3.95 4.29 2djrA6 SER 57 HB3 -0.12 0.06 0.29 -0.04 3.93 4.11 2djrA6 MET 58 H -0.27 0.29 0.06 -0.55 8.47 8.00 2djrA6 MET 58 HA -0.17 0.23 0.93 -0.75 4.52 4.75 2djrA6 MET 58 HB2 -0.32 -0.01 0.07 -0.04 2.15 1.85 2djrA6 MET 58 HB3 -0.29 0.03 -0.06 -0.04 2.03 1.67 2djrA6 MET 58 HG2 -0.94 0.14 0.08 -0.04 2.63 1.87 2djrA6 MET 58 HG3 -1.37 0.01 -0.05 -0.04 2.56 1.10 2djrA6 MET 58 HE3 -0.05 0.01 -0.02 -0.04 2.10 2.00 2djrA6 HIS 59 H -0.29 0.18 0.26 -0.55 8.41 8.01 2djrA6 HIS 59 HA -0.09 0.09 0.74 -0.75 4.63 4.62 2djrA6 HIS 59 HB2 -0.19 0.04 0.30 -0.04 3.26 3.37 2djrA6 HIS 59 HB3 -0.16 -0.11 0.24 -0.04 3.20 3.13 2djrA6 HIS 59 HD2 -0.20 0.01 -0.03 -0.04 6.97 6.70 2djrA6 HIS 59 HE1 -0.04 0.09 -0.20 -0.04 7.75 7.55 2djrA6 ARG 60 H -0.05 0.11 -0.74 -0.55 8.46 7.23 2djrA6 ARG 60 HA 0.03 0.02 0.33 -0.75 4.34 3.97 2djrA6 ARG 60 HB2 -0.01 0.37 0.08 -0.04 1.90 2.30 2djrA6 ARG 60 HB3 -0.02 -0.01 -0.07 -0.04 1.80 1.66 2djrA6 ARG 60 HG2 0.02 -0.06 -0.03 -0.04 1.67 1.56 2djrA6 ARG 60 HG3 0.00 0.05 -0.01 -0.04 1.67 1.67 2djrA6 ARG 60 HD2 -0.01 0.01 -0.14 -0.04 3.22 3.04 2djrA6 ARG 60 HD3 0.01 -0.03 -0.67 -0.04 3.22 2.49 2djrA6 GLU 61 H 0.00 0.16 -0.40 -0.55 8.60 7.82 2djrA6 GLU 61 HA 0.02 0.11 0.50 -0.75 4.29 4.17 2djrA6 GLU 61 HB2 0.01 0.01 0.06 -0.04 2.09 2.13 2djrA6 GLU 61 HB3 0.02 0.02 -0.03 -0.04 1.99 1.96 2djrA6 GLU 61 HG2 0.01 0.01 -0.01 -0.04 2.34 2.31 2djrA6 GLU 61 HG3 -0.00 -0.03 -0.05 -0.04 2.34 2.22 2djrA6 GLU 62 H 0.04 0.07 -0.16 -0.55 8.60 8.01 2djrA6 GLU 62 HA 0.04 0.05 0.37 -0.75 4.29 4.00 2djrA6 GLU 62 HB2 0.07 -0.04 0.18 -0.04 2.09 2.26 2djrA6 GLU 62 HB3 -0.04 0.05 0.10 -0.04 1.99 2.06 2djrA6 GLU 62 HG2 0.01 -0.00 -0.05 -0.04 2.34 2.26 2djrA6 GLU 62 HG3 0.04 0.00 0.06 -0.04 2.34 2.40 2djrA6 LEU 63 H 0.02 0.62 -0.18 -0.55 8.37 8.28 2djrA6 LEU 63 HA 0.08 -0.00 0.35 -0.75 4.35 4.02 2djrA6 LEU 63 HB2 0.09 0.13 0.04 -0.04 1.64 1.87 2djrA6 LEU 63 HB3 0.21 0.01 -0.02 -0.04 1.64 1.80 2djrA6 LEU 63 HG -0.03 0.19 -0.10 -0.04 1.64 1.66 2djrA6 LEU 63 HD13 0.22 -0.02 -0.28 -0.04 0.93 0.81 2djrA6 LEU 63 HD23 -0.27 -0.03 -0.06 -0.04 0.89 0.50 2djrA6 GLU 64 H 0.06 0.39 -0.21 -0.55 8.60 8.30 2djrA6 GLU 64 HA 0.06 -0.07 0.25 -0.75 4.29 3.78 2djrA6 GLU 64 HB2 0.04 0.17 0.15 -0.04 2.09 2.40 2djrA6 GLU 64 HB3 0.03 -0.03 -0.03 -0.04 1.99 1.92 2djrA6 GLU 64 HG2 0.03 -0.07 0.03 -0.04 2.34 2.29 2djrA6 GLU 64 HG3 0.04 0.33 0.16 -0.04 2.34 2.83 2djrA6 LYS 65 H 0.05 0.39 -0.39 -0.55 8.42 7.92 2djrA6 LYS 65 HA 0.04 -0.01 0.34 -0.75 4.32 3.93 2djrA6 LYS 65 HB2 0.06 0.22 0.15 -0.04 1.87 2.25 2djrA6 LYS 65 HB3 0.05 -0.05 -0.01 -0.04 1.79 1.74 2djrA6 LYS 65 HG2 0.03 -0.05 0.02 -0.04 1.46 1.42 2djrA6 LYS 65 HG3 0.03 0.15 0.03 -0.04 1.46 1.64 2djrA6 LYS 65 HD2 0.03 -0.01 -0.00 -0.04 1.69 1.66 2djrA6 LYS 65 HD3 0.03 -0.05 -0.02 -0.04 1.68 1.59 2djrA6 LYS 65 HE2 0.04 0.10 0.05 -0.04 2.99 3.14 2djrA6 LYS 65 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.94 2djrA6 SER 66 H 0.11 0.34 -0.15 -0.55 8.46 8.22 2djrA6 SER 66 HA 0.11 0.01 0.43 -0.75 4.49 4.29 2djrA6 SER 66 HB2 0.32 0.01 0.18 -0.04 3.95 4.41 2djrA6 SER 66 HB3 0.33 -0.06 -0.04 -0.04 3.93 4.13 2djrA6 GLY 67 H 0.17 0.46 0.02 -0.55 8.43 8.53 2djrA6 GLY 67 HA2 0.02 0.07 0.21 -0.51 4.01 3.80 2djrA6 GLY 67 HA3 -0.03 0.19 0.92 -0.51 4.01 4.58 2djrA6 HIS 68 H 0.20 0.25 -0.11 -0.55 8.41 8.20 2djrA6 HIS 68 HA 0.05 0.14 0.86 -0.75 4.63 4.93 2djrA6 HIS 68 HB2 0.30 -0.00 0.04 -0.04 3.26 3.56 2djrA6 HIS 68 HB3 0.19 -0.01 -0.09 -0.04 3.20 3.25 2djrA6 HIS 68 HD2 0.21 -0.01 -0.23 -0.04 6.97 6.90 2djrA6 HIS 68 HE1 0.26 -0.01 -0.07 -0.04 7.75 7.89 2djrA6 GLY 69 H -0.01 0.20 -0.12 -0.55 8.43 7.96 2djrA6 GLY 69 HA2 0.01 0.12 0.38 -0.51 4.01 4.01 2djrA6 GLY 69 HA3 -0.02 0.02 0.27 -0.51 4.01 3.77 2djrA6 GLN 70 H -0.09 -0.10 -0.04 -0.55 8.47 7.69 2djrA6 GLN 70 HA -0.18 0.29 0.80 -0.75 4.36 4.52 2djrA6 GLN 70 HB2 -0.10 -0.13 -0.04 -0.04 2.15 1.85 2djrA6 GLN 70 HB3 -0.14 0.11 -0.33 -0.04 2.02 1.62 2djrA6 GLN 70 HG2 -0.07 -0.05 -0.05 -0.04 2.40 2.19 2djrA6 GLN 70 HG3 -0.09 0.11 0.02 -0.04 2.39 2.39 2djrA6 GLN 70 HE21 -0.03 0.02 -0.12 -0.04 6.97 6.79 2djrA6 GLN 70 HE22 -0.05 -0.02 -0.10 -0.04 7.69 7.47 2djrA6 SER 71 H -0.14 0.00 0.07 -0.55 8.46 7.85 2djrA6 SER 71 HA -0.10 0.03 0.31 -0.75 4.49 3.98 2djrA6 SER 71 HB2 -0.32 -0.04 -0.26 -0.04 3.95 3.29 2djrA6 SER 71 HB3 -0.98 0.24 0.24 -0.04 3.93 3.39 2djrA6 GLY 72 H -0.12 0.05 -0.15 -0.55 8.43 7.67 2djrA6 GLY 72 HA2 -0.07 -0.01 0.23 -0.51 4.01 3.65 2djrA6 GLY 72 HA3 -0.12 0.21 0.70 -0.51 4.01 4.30 2djrA6 PRO 73 HA -0.05 -0.00 0.41 -0.51 4.44 4.29 2djrA6 PRO 73 HB2 -0.05 0.22 -0.17 -0.04 2.28 2.24 2djrA6 PRO 73 HB3 -0.04 0.03 0.04 -0.04 2.02 2.00 2djrA6 PRO 73 HG2 -0.10 0.07 0.04 -0.04 2.03 2.00 2djrA6 PRO 73 HG3 -0.06 -0.07 0.07 -0.04 2.03 1.93 2djrA6 PRO 73 HD2 -0.16 0.18 -0.01 -0.04 3.68 3.64 2djrA6 PRO 73 HD3 -0.08 0.12 0.12 -0.04 3.65 3.78 2djrA6 SER 74 H -0.04 0.07 0.13 -0.55 8.46 8.07 2djrA6 SER 74 HA -0.06 0.22 0.81 -0.75 4.49 4.70 2djrA6 SER 74 HB2 -0.03 -0.04 0.16 -0.04 3.95 4.00 2djrA6 SER 74 HB3 -0.03 0.02 -0.02 -0.04 3.93 3.86 2djrA6 SER 75 H -0.03 0.05 0.09 -0.55 8.46 8.03 2djrA6 SER 75 HA -0.02 0.11 0.55 -0.75 4.49 4.38 2djrA6 SER 75 HB2 -0.02 -0.02 0.21 -0.04 3.95 4.09 2djrA6 SER 75 HB3 -0.02 0.04 0.10 -0.04 3.93 4.01 2djrA6 GLY 76 H -0.02 0.37 0.05 -0.55 8.43 8.29 2djrA6 GLY 76 HA2 -0.02 0.04 0.11 -0.51 4.01 3.64 2djrA6 GLY 76 HA3 -0.02 0.23 0.68 -0.51 4.01 4.39