============================================================================= 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 1.553 -4.033 8.283 -99.200 -91.000 TRP6 11 1.020 -0.506 -4.115 7.133 -99.200 -91.000 TYR 13 0.840 4.227 5.739 8.229 -99.200 -91.000 PHE 14 1.000 -0.001 2.011 4.003 -99.200 -91.000 HIS 15 0.900 -8.184 1.556 8.462 -99.200 -91.000 HIS 23 0.900 -11.844 -12.452 0.010 -99.200 -91.000 HIS 24 0.900 -9.097 -13.286 4.499 -99.200 -91.000 TYR 28 0.840 -8.410 -4.408 -1.649 -99.200 -91.000 TRP 52 1.040 8.283 -0.738 4.621 -99.200 -91.000 TRP6 52 1.020 9.134 1.112 5.813 -99.200 -91.000 HIS 54 0.900 0.517 4.546 -1.381 -99.200 -91.000 HIS 59 0.900 2.138 8.724 1.798 -99.200 -91.000 HIS 68 0.900 10.464 5.809 10.349 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2djrA1 GLY 1 HA2 -0.00 -0.04 0.17 -0.51 4.01 3.62 2djrA1 GLY 1 HA3 -0.00 0.01 0.10 -0.51 4.01 3.62 2djrA1 SER 2 H 0.02 0.12 0.04 -0.55 8.46 8.09 2djrA1 SER 2 HA 0.04 0.07 0.60 -0.75 4.49 4.44 2djrA1 SER 2 HB2 0.03 -0.06 0.13 -0.04 3.95 4.01 2djrA1 SER 2 HB3 0.03 0.03 0.21 -0.04 3.93 4.16 2djrA1 SER 3 H 0.03 0.29 0.19 -0.55 8.46 8.43 2djrA1 SER 3 HA 0.02 0.15 0.69 -0.75 4.49 4.59 2djrA1 SER 3 HB2 0.01 0.05 0.00 -0.04 3.95 3.98 2djrA1 SER 3 HB3 0.02 -0.07 0.10 -0.04 3.93 3.94 2djrA1 GLY 4 H 0.03 0.00 0.06 -0.55 8.43 7.98 2djrA1 GLY 4 HA2 0.02 0.24 0.87 -0.51 4.01 4.63 2djrA1 GLY 4 HA3 0.02 -0.08 0.40 -0.51 4.01 3.84 2djrA1 SER 5 H 0.03 0.07 0.10 -0.55 8.46 8.11 2djrA1 SER 5 HA 0.02 0.09 0.31 -0.75 4.49 4.15 2djrA1 SER 5 HB2 0.01 0.05 0.07 -0.04 3.95 4.04 2djrA1 SER 5 HB3 0.02 0.05 0.04 -0.04 3.93 4.00 2djrA1 SER 6 H 0.02 0.19 0.17 -0.55 8.46 8.30 2djrA1 SER 6 HA 0.07 0.12 0.93 -0.75 4.49 4.86 2djrA1 SER 6 HB2 0.03 0.12 -0.06 -0.04 3.95 4.00 2djrA1 SER 6 HB3 0.03 -0.00 0.05 -0.04 3.93 3.96 2djrA1 GLY 7 H 0.13 0.01 0.17 -0.55 8.43 8.20 2djrA1 GLY 7 HA2 0.18 0.05 0.33 -0.51 4.01 4.06 2djrA1 GLY 7 HA3 0.11 0.32 0.89 -0.51 4.01 4.82 2djrA1 SER 8 H 0.21 0.10 0.16 -0.55 8.46 8.37 2djrA1 SER 8 HA 0.34 0.11 0.61 -0.75 4.49 4.80 2djrA1 SER 8 HB2 0.21 0.03 0.14 -0.04 3.95 4.29 2djrA1 SER 8 HB3 0.43 0.05 0.21 -0.04 3.93 4.58 2djrA1 GLU 9 H 0.38 0.20 -0.87 -0.55 8.60 7.76 2djrA1 GLU 9 HA 0.13 0.16 0.46 -0.75 4.29 4.28 2djrA1 GLU 9 HB2 0.21 0.02 0.01 -0.04 2.09 2.29 2djrA1 GLU 9 HB3 0.46 0.04 -0.00 -0.04 1.99 2.44 2djrA1 GLU 9 HG2 -0.00 -0.03 -0.20 -0.04 2.34 2.07 2djrA1 GLU 9 HG3 0.09 0.03 0.00 -0.04 2.34 2.42 2djrA1 ALA 10 H -0.24 0.20 -0.12 -0.55 8.40 7.68 2djrA1 ALA 10 HA -0.57 0.14 0.29 -0.75 4.34 3.44 2djrA1 ALA 10 HB3 -1.73 0.01 -0.00 -0.04 1.41 -0.35 2djrA1 TRP 11 H 0.01 0.16 -0.62 -0.55 7.97 6.97 2djrA1 TRP 11 HA 0.05 -0.00 0.27 -0.75 4.62 4.18 2djrA1 TRP 11 HB2 -0.01 0.28 0.08 -0.04 3.23 3.53 2djrA1 TRP 11 HB3 0.01 0.07 -0.01 -0.04 3.23 3.25 2djrA1 TRP 11 HD1 0.01 0.01 0.09 -0.04 7.22 7.28 2djrA1 TRP 11 HE1 -0.01 -0.02 -0.02 -0.04 10.20 10.11 2djrA1 TRP 11 HE3 0.05 0.10 -0.09 -0.04 7.59 7.62 2djrA1 TRP 11 HZ2 -0.05 0.00 -0.07 -0.04 7.44 7.29 2djrA1 TRP 11 HZ3 -0.00 -0.05 -0.21 -0.04 7.13 6.82 2djrA1 TRP 11 HH2 -0.06 0.04 -0.15 -0.04 7.19 6.98 2djrA1 GLU 12 H 0.06 0.47 -0.51 -0.55 8.60 8.06 2djrA1 GLU 12 HA -0.03 0.05 0.38 -0.75 4.29 3.94 2djrA1 GLU 12 HB2 -0.53 0.07 0.04 -0.04 2.09 1.63 2djrA1 GLU 12 HB3 -0.34 -0.03 0.09 -0.04 1.99 1.67 2djrA1 GLU 12 HG2 0.01 -0.01 0.13 -0.04 2.34 2.42 2djrA1 GLU 12 HG3 -0.06 -0.05 0.07 -0.04 2.34 2.26 2djrA1 TYR 13 H 0.16 0.54 -0.62 -0.55 8.29 7.82 2djrA1 TYR 13 HA -0.17 0.20 0.80 -0.75 4.56 4.64 2djrA1 TYR 13 HB2 -0.15 0.06 0.06 -0.04 3.06 2.98 2djrA1 TYR 13 HB3 -0.45 -0.14 0.15 -0.04 2.98 2.50 2djrA1 TYR 13 HD2 -0.22 0.06 0.00 -0.04 7.15 6.95 2djrA1 TYR 13 HE2 -0.17 -0.01 -0.13 -0.04 6.85 6.50 2djrA1 PHE 14 H 0.25 0.77 -0.16 -0.55 8.34 8.64 2djrA1 PHE 14 HA 0.05 0.15 0.74 -0.75 4.62 4.80 2djrA1 PHE 14 HB2 0.06 -0.03 -0.10 -0.04 3.15 3.04 2djrA1 PHE 14 HB3 0.03 -0.08 -0.23 -0.04 3.06 2.74 2djrA1 PHE 14 HD2 -0.10 0.09 -0.37 -0.04 7.28 6.86 2djrA1 PHE 14 HE2 -0.17 0.01 -0.09 -0.04 7.38 7.09 2djrA1 PHE 14 HZ 0.16 -0.01 -0.06 -0.04 7.32 7.37 2djrA1 HIS 15 H 0.10 0.58 0.22 -0.55 8.41 8.76 2djrA1 HIS 15 HA 0.17 0.16 0.92 -0.75 4.63 5.12 2djrA1 HIS 15 HB2 0.06 0.03 0.05 -0.04 3.26 3.36 2djrA1 HIS 15 HB3 0.07 0.02 -0.15 -0.04 3.20 3.09 2djrA1 HIS 15 HD2 0.02 0.04 -0.12 -0.04 6.97 6.87 2djrA1 HIS 15 HE1 0.03 -0.04 -0.19 -0.04 7.75 7.51 2djrA1 LEU 16 H 0.19 0.17 0.14 -0.55 8.37 8.32 2djrA1 LEU 16 HA 0.14 0.12 0.70 -0.75 4.35 4.57 2djrA1 LEU 16 HB2 0.01 -0.00 0.15 -0.04 1.64 1.76 2djrA1 LEU 16 HB3 0.04 0.03 0.06 -0.04 1.64 1.73 2djrA1 LEU 16 HG -0.04 -0.05 -0.01 -0.04 1.64 1.50 2djrA1 LEU 16 HD13 -0.27 0.00 0.00 -0.04 0.93 0.63 2djrA1 LEU 16 HD23 0.20 -0.02 -0.08 -0.04 0.89 0.95 2djrA1 ALA 17 H 0.10 0.17 0.24 -0.55 8.40 8.36 2djrA1 ALA 17 HA 0.19 0.19 0.71 -0.75 4.34 4.67 2djrA1 ALA 17 HB3 0.10 0.03 0.04 -0.04 1.41 1.54 2djrA1 PRO 18 HA 0.02 0.03 0.46 -0.51 4.44 4.44 2djrA1 PRO 18 HB2 0.02 -0.04 -0.02 -0.04 2.28 2.19 2djrA1 PRO 18 HB3 0.01 0.05 0.11 -0.04 2.02 2.16 2djrA1 PRO 18 HG2 0.02 0.06 0.01 -0.04 2.03 2.08 2djrA1 PRO 18 HG3 0.02 0.06 0.06 -0.04 2.03 2.13 2djrA1 PRO 18 HD2 0.07 0.09 0.19 -0.04 3.68 4.00 2djrA1 PRO 18 HD3 0.05 0.18 0.19 -0.04 3.65 4.04 2djrA1 ALA 19 H 0.02 0.10 0.18 -0.55 8.40 8.15 2djrA1 ALA 19 HA 0.00 0.13 0.33 -0.75 4.34 4.05 2djrA1 ALA 19 HB3 0.03 0.04 0.08 -0.04 1.41 1.52 2djrA1 ARG 20 H 0.02 0.01 -0.05 -0.55 8.46 7.88 2djrA1 ARG 20 HA 0.01 -0.01 0.26 -0.75 4.34 3.85 2djrA1 ARG 20 HB2 0.01 -0.01 0.15 -0.04 1.90 2.01 2djrA1 ARG 20 HB3 0.01 -0.06 -0.03 -0.04 1.80 1.68 2djrA1 ARG 20 HG2 0.01 -0.06 -0.17 -0.04 1.67 1.41 2djrA1 ARG 20 HG3 0.01 0.13 -1.14 -0.04 1.67 0.63 2djrA1 ARG 20 HD2 0.01 0.29 -0.22 -0.04 3.22 3.26 2djrA1 ARG 20 HD3 0.00 -0.10 0.06 -0.04 3.22 3.14 2djrA1 ALA 21 H 0.03 0.09 -0.63 -0.55 8.40 7.34 2djrA1 ALA 21 HA 0.02 0.02 0.37 -0.75 4.34 4.00 2djrA1 ALA 21 HB3 0.03 0.04 0.03 -0.04 1.41 1.47 2djrA1 GLY 22 H 0.04 0.13 0.11 -0.55 8.43 8.17 2djrA1 GLY 22 HA2 0.03 0.06 0.37 -0.51 4.01 3.96 2djrA1 GLY 22 HA3 0.04 0.00 0.32 -0.51 4.01 3.85 2djrA1 HIS 23 H 0.14 -0.00 -0.14 -0.55 8.41 7.86 2djrA1 HIS 23 HA 0.07 -0.01 0.45 -0.75 4.63 4.39 2djrA1 HIS 23 HB2 0.04 -0.08 0.08 -0.04 3.26 3.26 2djrA1 HIS 23 HB3 0.01 0.07 -0.02 -0.04 3.20 3.23 2djrA1 HIS 23 HD2 0.06 -0.03 0.00 -0.04 6.97 6.96 2djrA1 HIS 23 HE1 0.26 -0.00 -0.01 -0.04 7.75 7.95 2djrA1 HIS 24 H 0.24 0.02 0.18 -0.55 8.41 8.31 2djrA1 HIS 24 HA 0.07 0.05 0.35 -0.75 4.63 4.35 2djrA1 HIS 24 HB2 0.05 -0.01 0.13 -0.04 3.26 3.40 2djrA1 HIS 24 HB3 0.04 -0.05 0.17 -0.04 3.20 3.32 2djrA1 HIS 24 HD2 0.31 -0.10 0.00 -0.04 6.97 7.14 2djrA1 HIS 24 HE1 0.05 -0.04 -0.04 -0.04 7.75 7.67 2djrA1 PRO 25 HA -0.07 0.11 0.39 -0.51 4.44 4.35 2djrA1 PRO 25 HB2 0.01 0.06 0.08 -0.04 2.28 2.39 2djrA1 PRO 25 HB3 0.01 -0.21 0.22 -0.04 2.02 2.00 2djrA1 PRO 25 HG2 0.10 0.06 0.01 -0.04 2.03 2.16 2djrA1 PRO 25 HG3 0.05 0.01 0.10 -0.04 2.03 2.15 2djrA1 PRO 25 HD2 0.20 0.09 0.21 -0.04 3.68 4.15 2djrA1 PRO 25 HD3 0.08 0.13 0.21 -0.04 3.65 4.03 2djrA1 ASN 26 H -0.03 0.28 0.15 -0.55 8.53 8.39 2djrA1 ASN 26 HA 0.01 0.02 0.33 -0.75 4.76 4.37 2djrA1 ASN 26 HB2 0.02 -0.06 -0.25 -0.04 2.88 2.56 2djrA1 ASN 26 HB3 0.10 0.19 0.22 -0.04 2.79 3.25 2djrA1 ASN 26 HD21 -0.01 0.02 -0.02 -0.04 7.03 6.99 2djrA1 ASN 26 HD22 -0.09 -0.03 0.00 -0.04 7.74 7.58 2djrA1 GLN 27 H -0.06 0.05 -0.05 -0.55 8.47 7.86 2djrA1 GLN 27 HA -0.12 0.17 0.70 -0.75 4.36 4.35 2djrA1 GLN 27 HB2 -0.13 -0.05 -0.02 -0.04 2.15 1.91 2djrA1 GLN 27 HB3 -0.31 0.22 -0.08 -0.04 2.02 1.81 2djrA1 GLN 27 HG2 0.20 -0.12 -0.02 -0.04 2.40 2.42 2djrA1 GLN 27 HG3 0.03 0.01 -0.07 -0.04 2.39 2.32 2djrA1 GLN 27 HE21 0.04 -0.13 0.01 -0.04 6.97 6.86 2djrA1 GLN 27 HE22 -0.01 0.09 -0.20 -0.04 7.69 7.53 2djrA1 TYR 28 H 0.12 0.06 0.09 -0.55 8.29 8.01 2djrA1 TYR 28 HA -0.02 0.17 0.76 -0.75 4.56 4.72 2djrA1 TYR 28 HB2 -0.04 0.02 -0.05 -0.04 3.06 2.95 2djrA1 TYR 28 HB3 -0.03 -0.02 -0.10 -0.04 2.98 2.79 2djrA1 TYR 28 HD2 -0.07 -0.09 -0.26 -0.04 7.15 6.69 2djrA1 TYR 28 HE2 -0.07 0.02 -0.07 -0.04 6.85 6.69 2djrA1 ALA 29 H 0.11 0.14 -0.09 -0.55 8.40 8.01 2djrA1 ALA 29 HA 0.14 0.20 0.83 -0.75 4.34 4.76 2djrA1 ALA 29 HB3 0.13 0.09 -0.10 -0.04 1.41 1.49 2djrA1 THR 30 H -0.17 0.76 0.19 -0.55 8.28 8.51 2djrA1 THR 30 HA -0.05 0.11 0.62 -0.75 4.39 4.32 2djrA1 THR 30 HB -1.25 0.02 0.11 -0.04 4.32 3.17 2djrA1 THR 30 HG23 -0.02 0.03 -0.23 -0.04 1.22 0.96 2djrA1 CYS 31 H -0.00 0.59 0.17 -0.55 8.50 8.71 2djrA1 CYS 31 HA -0.83 0.26 0.71 -0.75 4.58 3.96 2djrA1 CYS 31 HB2 -0.08 0.29 0.28 -0.04 2.97 3.42 2djrA1 CYS 31 HB3 -0.08 -0.57 0.36 -0.04 2.97 2.65 2djrA1 ARG 32 H -0.34 0.63 -0.03 -0.55 8.46 8.16 2djrA1 ARG 32 HA -0.02 0.12 0.40 -0.75 4.34 4.09 2djrA1 ARG 32 HB2 -0.08 0.01 -0.09 -0.04 1.90 1.70 2djrA1 ARG 32 HB3 -0.02 0.02 0.06 -0.04 1.80 1.81 2djrA1 ARG 32 HG2 0.13 -0.01 -0.15 -0.04 1.67 1.60 2djrA1 ARG 32 HG3 0.05 -0.06 -0.31 -0.04 1.67 1.31 2djrA1 ARG 32 HD2 0.12 -0.00 -0.23 -0.04 3.22 3.06 2djrA1 ARG 32 HD3 0.01 0.17 -0.15 -0.04 3.22 3.20 2djrA1 LEU 33 H -0.27 -0.04 -0.40 -0.55 8.37 7.11 2djrA1 LEU 33 HA -0.11 0.22 0.70 -0.75 4.35 4.40 2djrA1 LEU 33 HB2 -0.56 -0.10 0.14 -0.04 1.64 1.08 2djrA1 LEU 33 HB3 -0.74 0.03 -0.02 -0.04 1.64 0.87 2djrA1 LEU 33 HG -0.10 -0.00 -0.01 -0.04 1.64 1.48 2djrA1 LEU 33 HD13 -0.95 -0.01 0.02 -0.04 0.93 -0.04 2djrA1 LEU 33 HD23 -0.08 0.02 0.01 -0.04 0.89 0.80 2djrA1 CYS 34 H -0.00 -0.13 0.03 -0.55 8.50 7.84 2djrA1 CYS 34 HA 0.07 0.28 0.89 -0.75 4.58 5.06 2djrA1 CYS 34 HB2 0.09 0.06 0.00 -0.04 2.97 3.08 2djrA1 CYS 34 HB3 0.22 0.02 -0.03 -0.04 2.97 3.14 2djrA1 GLY 35 H 0.00 -0.18 0.16 -0.55 8.43 7.87 2djrA1 GLY 35 HA2 -0.00 0.24 0.30 -0.51 4.01 4.03 2djrA1 GLY 35 HA3 0.02 0.21 0.86 -0.51 4.01 4.59 2djrA1 ARG 36 H 0.02 -0.09 0.21 -0.55 8.46 8.05 2djrA1 ARG 36 HA 0.01 0.22 0.92 -0.75 4.34 4.72 2djrA1 ARG 36 HB2 0.05 -0.10 0.11 -0.04 1.90 1.92 2djrA1 ARG 36 HB3 -0.03 0.13 -0.01 -0.04 1.80 1.84 2djrA1 ARG 36 HG2 0.03 0.08 -0.05 -0.04 1.67 1.68 2djrA1 ARG 36 HG3 0.07 -0.03 -0.14 -0.04 1.67 1.53 2djrA1 ARG 36 HD2 0.10 -0.01 -0.01 -0.04 3.22 3.25 2djrA1 ARG 36 HD3 0.03 0.02 0.01 -0.04 3.22 3.24 2djrA1 GLN 37 H -0.00 0.15 0.18 -0.55 8.47 8.26 2djrA1 GLN 37 HA 0.05 0.28 0.65 -0.75 4.36 4.58 2djrA1 GLN 37 HB2 0.03 0.01 0.12 -0.04 2.15 2.27 2djrA1 GLN 37 HB3 0.17 -0.07 -0.02 -0.04 2.02 2.06 2djrA1 GLN 37 HG2 -0.02 -0.00 -0.10 -0.04 2.40 2.23 2djrA1 GLN 37 HG3 -0.02 0.01 0.02 -0.04 2.39 2.35 2djrA1 GLN 37 HE21 -0.05 0.03 -0.03 -0.04 6.97 6.87 2djrA1 GLN 37 HE22 -0.11 0.01 -0.01 -0.04 7.69 7.54 2djrA1 VAL 38 H 0.07 0.60 0.31 -0.55 8.24 8.68 2djrA1 VAL 38 HA -0.06 0.16 0.91 -0.75 4.13 4.39 2djrA1 VAL 38 HB -0.19 -0.07 0.13 -0.04 2.12 1.95 2djrA1 VAL 38 HG13 -0.24 0.01 -0.12 -0.04 0.97 0.58 2djrA1 VAL 38 HG23 -0.19 0.03 -0.21 -0.04 0.95 0.53 2djrA1 SER 39 H -0.09 0.16 0.04 -0.55 8.46 8.02 2djrA1 SER 39 HA -0.42 0.04 0.51 -0.75 4.49 3.87 2djrA1 SER 39 HB2 -0.64 0.04 0.09 -0.04 3.95 3.40 2djrA1 SER 39 HB3 -1.18 -0.03 0.09 -0.04 3.93 2.76 2djrA1 ARG 40 H -0.22 0.17 0.13 -0.55 8.46 7.99 2djrA1 ARG 40 HA -0.11 0.19 0.91 -0.75 4.34 4.57 2djrA1 ARG 40 HB2 -0.01 -0.05 0.15 -0.04 1.90 1.96 2djrA1 ARG 40 HB3 -0.03 -0.04 -0.01 -0.04 1.80 1.69 2djrA1 ARG 40 HG2 -0.19 0.03 -0.24 -0.04 1.67 1.23 2djrA1 ARG 40 HG3 -0.06 0.02 -0.19 -0.04 1.67 1.40 2djrA1 ARG 40 HD2 0.08 -0.07 -0.07 -0.04 3.22 3.12 2djrA1 ARG 40 HD3 -0.11 -0.06 -0.12 -0.04 3.22 2.90 2djrA1 GLY 41 H -0.05 0.06 0.15 -0.55 8.43 8.04 2djrA1 GLY 41 HA2 -0.01 0.01 0.33 -0.51 4.01 3.83 2djrA1 GLY 41 HA3 -0.03 0.21 0.63 -0.51 4.01 4.31 2djrA1 PRO 42 HA 0.02 -0.01 0.43 -0.51 4.44 4.37 2djrA1 PRO 42 HB2 0.01 0.04 -0.02 -0.04 2.28 2.27 2djrA1 PRO 42 HB3 0.02 0.01 0.10 -0.04 2.02 2.11 2djrA1 PRO 42 HG2 0.01 0.08 0.06 -0.04 2.03 2.14 2djrA1 PRO 42 HG3 0.01 0.03 0.07 -0.04 2.03 2.11 2djrA1 PRO 42 HD2 -0.00 0.16 0.22 -0.04 3.68 4.02 2djrA1 PRO 42 HD3 0.02 0.09 0.17 -0.04 3.65 3.89 2djrA1 GLY 43 H 0.02 0.08 0.12 -0.55 8.43 8.10 2djrA1 GLY 43 HA2 0.01 -0.04 0.31 -0.51 4.01 3.78 2djrA1 GLY 43 HA3 0.01 0.08 0.32 -0.51 4.01 3.91 2djrA1 VAL 44 H 0.02 -0.08 -0.04 -0.55 8.24 7.59 2djrA1 VAL 44 HA -0.00 0.31 0.85 -0.75 4.13 4.53 2djrA1 VAL 44 HB 0.03 -0.06 -0.05 -0.04 2.12 2.00 2djrA1 VAL 44 HG13 -0.03 -0.03 -0.07 -0.04 0.97 0.80 2djrA1 VAL 44 HG23 -0.02 -0.01 -0.65 -0.04 0.95 0.23 2djrA1 ASN 45 H 0.04 0.04 0.05 -0.55 8.53 8.11 2djrA1 ASN 45 HA 0.06 0.02 0.37 -0.75 4.76 4.46 2djrA1 ASN 45 HB2 0.06 0.03 0.21 -0.04 2.88 3.13 2djrA1 ASN 45 HB3 0.08 0.01 0.10 -0.04 2.79 2.94 2djrA1 ASN 45 HD21 0.06 -0.02 0.09 -0.04 7.03 7.12 2djrA1 ASN 45 HD22 0.11 0.08 0.03 -0.04 7.74 7.92 2djrA1 VAL 46 H 0.02 0.63 0.04 -0.55 8.24 8.38 2djrA1 VAL 46 HA 0.01 0.20 0.80 -0.75 4.13 4.38 2djrA1 VAL 46 HB 0.00 0.01 0.12 -0.04 2.12 2.21 2djrA1 VAL 46 HG13 0.01 -0.02 -0.39 -0.04 0.97 0.53 2djrA1 VAL 46 HG23 0.00 0.03 -0.06 -0.04 0.95 0.88 2djrA1 GLY 47 H 0.03 0.09 -0.40 -0.55 8.43 7.61 2djrA1 GLY 47 HA2 -0.00 -0.00 0.28 -0.51 4.01 3.78 2djrA1 GLY 47 HA3 -0.03 0.25 0.81 -0.51 4.01 4.54 2djrA1 THR 48 H -0.02 0.34 -0.28 -0.55 8.28 7.76 2djrA1 THR 48 HA -0.14 0.15 0.64 -0.75 4.39 4.29 2djrA1 THR 48 HB -0.02 0.03 0.11 -0.04 4.32 4.41 2djrA1 THR 48 HG23 0.01 -0.00 -0.10 -0.04 1.22 1.08 2djrA1 THR 49 H 0.28 0.39 0.00 -0.55 8.28 8.39 2djrA1 THR 49 HA 0.04 0.03 0.22 -0.75 4.39 3.93 2djrA1 THR 49 HB -0.03 -0.19 0.08 -0.04 4.32 4.14 2djrA1 THR 49 HG23 -0.33 0.00 -0.05 -0.04 1.22 0.80 2djrA1 ALA 50 H -0.07 0.17 0.10 -0.55 8.40 8.05 2djrA1 ALA 50 HA -0.05 0.13 0.36 -0.75 4.34 4.02 2djrA1 ALA 50 HB3 -0.15 0.04 0.06 -0.04 1.41 1.32 2djrA1 LEU 51 H -0.45 -0.06 -0.76 -0.55 8.37 6.55 2djrA1 LEU 51 HA -0.64 0.10 0.31 -0.75 4.35 3.37 2djrA1 LEU 51 HB2 -0.84 -0.12 -0.08 -0.04 1.64 0.56 2djrA1 LEU 51 HB3 -1.45 0.07 -0.15 -0.04 1.64 0.07 2djrA1 LEU 51 HG -1.10 -0.08 -0.13 -0.04 1.64 0.30 2djrA1 LEU 51 HD13 -1.96 0.01 -0.27 -0.04 0.93 -1.32 2djrA1 LEU 51 HD23 -1.60 0.03 -0.15 -0.04 0.89 -0.86 2djrA1 TRP 52 H -0.20 0.22 -0.08 -0.55 7.97 7.36 2djrA1 TRP 52 HA -0.04 -0.02 0.31 -0.75 4.62 4.11 2djrA1 TRP 52 HB2 -0.08 0.16 -0.07 -0.04 3.23 3.20 2djrA1 TRP 52 HB3 -0.05 0.03 -0.07 -0.04 3.23 3.10 2djrA1 TRP 52 HD1 -0.10 -0.08 0.12 -0.04 7.22 7.11 2djrA1 TRP 52 HE1 -0.03 0.52 0.30 -0.04 10.20 10.96 2djrA1 TRP 52 HE3 -0.05 -0.00 -0.03 -0.04 7.59 7.47 2djrA1 TRP 52 HZ2 -0.03 -0.13 0.02 -0.04 7.44 7.26 2djrA1 TRP 52 HZ3 -0.08 0.10 -0.10 -0.04 7.13 7.01 2djrA1 TRP 52 HH2 -0.20 0.06 -0.10 -0.04 7.19 6.90 2djrA1 LYS 53 H 0.14 0.32 -0.44 -0.55 8.42 7.88 2djrA1 LYS 53 HA 0.08 0.01 0.28 -0.75 4.32 3.94 2djrA1 LYS 53 HB2 0.03 0.31 0.11 -0.04 1.87 2.28 2djrA1 LYS 53 HB3 0.04 -0.01 -0.04 -0.04 1.79 1.74 2djrA1 LYS 53 HG2 0.03 -0.02 0.01 -0.04 1.46 1.44 2djrA1 LYS 53 HG3 0.05 -0.01 -0.03 -0.04 1.46 1.43 2djrA1 LYS 53 HD2 0.00 0.04 0.03 -0.04 1.69 1.72 2djrA1 LYS 53 HD3 0.01 -0.02 0.00 -0.04 1.68 1.64 2djrA1 LYS 53 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.91 2djrA1 LYS 53 HE3 0.00 0.06 -0.01 -0.04 2.99 3.01 2djrA1 HIS 54 H 0.11 0.50 -0.21 -0.55 8.41 8.27 2djrA1 HIS 54 HA 0.03 0.05 0.52 -0.75 4.63 4.48 2djrA1 HIS 54 HB2 0.03 0.03 0.11 -0.04 3.26 3.39 2djrA1 HIS 54 HB3 0.15 0.11 0.16 -0.04 3.20 3.57 2djrA1 HIS 54 HD2 0.39 -0.01 -0.08 -0.04 6.97 7.22 2djrA1 HIS 54 HE1 0.01 0.02 -0.00 -0.04 7.75 7.73 2djrA1 LEU 55 H 0.13 0.54 -0.06 -0.55 8.37 8.43 2djrA1 LEU 55 HA 0.13 -0.04 0.45 -0.75 4.35 4.14 2djrA1 LEU 55 HB2 0.04 0.12 0.14 -0.04 1.64 1.90 2djrA1 LEU 55 HB3 -0.13 0.00 -0.04 -0.04 1.64 1.43 2djrA1 LEU 55 HG 0.15 0.05 -0.14 -0.04 1.64 1.67 2djrA1 LEU 55 HD13 -0.58 -0.01 -0.09 -0.04 0.93 0.21 2djrA1 LEU 55 HD23 -0.47 -0.00 -0.00 -0.04 0.89 0.38 2djrA1 LYS 56 H 0.09 0.80 -0.10 -0.55 8.42 8.65 2djrA1 LYS 56 HA 0.04 0.04 0.44 -0.75 4.32 4.09 2djrA1 LYS 56 HB2 0.06 0.08 -0.04 -0.04 1.87 1.92 2djrA1 LYS 56 HB3 0.04 -0.01 0.07 -0.04 1.79 1.86 2djrA1 LYS 56 HG2 0.12 0.03 -0.05 -0.04 1.46 1.52 2djrA1 LYS 56 HG3 0.22 -0.05 -0.07 -0.04 1.46 1.52 2djrA1 LYS 56 HD2 0.17 -0.03 -0.32 -0.04 1.69 1.47 2djrA1 LYS 56 HD3 0.05 0.01 -0.09 -0.04 1.68 1.61 2djrA1 LYS 56 HE2 0.31 -0.02 -0.08 -0.04 2.99 3.16 2djrA1 LYS 56 HE3 -0.08 -0.06 -0.09 -0.04 2.99 2.72 2djrA1 SER 57 H -0.04 0.12 -0.66 -0.55 8.46 7.33 2djrA1 SER 57 HA -0.04 0.09 0.60 -0.75 4.49 4.40 2djrA1 SER 57 HB2 -0.00 0.18 0.16 -0.04 3.95 4.25 2djrA1 SER 57 HB3 -0.11 0.01 0.27 -0.04 3.93 4.06 2djrA1 MET 58 H -0.27 0.29 0.02 -0.55 8.47 7.96 2djrA1 MET 58 HA -0.18 0.24 0.95 -0.75 4.52 4.78 2djrA1 MET 58 HB2 -0.35 -0.01 0.06 -0.04 2.15 1.81 2djrA1 MET 58 HB3 -0.29 0.03 -0.04 -0.04 2.03 1.70 2djrA1 MET 58 HG2 -0.93 0.18 0.13 -0.04 2.63 1.97 2djrA1 MET 58 HG3 -1.43 -0.02 0.03 -0.04 2.56 1.10 2djrA1 MET 58 HE3 -0.05 0.01 -0.01 -0.04 2.10 2.01 2djrA1 HIS 59 H -0.32 0.18 0.19 -0.55 8.41 7.92 2djrA1 HIS 59 HA -0.08 0.09 0.71 -0.75 4.63 4.59 2djrA1 HIS 59 HB2 -0.18 0.09 0.30 -0.04 3.26 3.43 2djrA1 HIS 59 HB3 -0.15 -0.09 0.24 -0.04 3.20 3.16 2djrA1 HIS 59 HD2 -0.08 0.04 -0.02 -0.04 6.97 6.87 2djrA1 HIS 59 HE1 -0.01 -0.10 -0.00 -0.04 7.75 7.60 2djrA1 ARG 60 H -0.05 0.12 -0.88 -0.55 8.46 7.09 2djrA1 ARG 60 HA 0.02 0.02 0.36 -0.75 4.34 4.00 2djrA1 ARG 60 HB2 -0.01 0.39 0.04 -0.04 1.90 2.29 2djrA1 ARG 60 HB3 -0.02 -0.01 -0.06 -0.04 1.80 1.67 2djrA1 ARG 60 HG2 0.01 -0.06 -0.02 -0.04 1.67 1.56 2djrA1 ARG 60 HG3 0.00 0.05 -0.01 -0.04 1.67 1.66 2djrA1 ARG 60 HD2 -0.01 -0.00 -0.13 -0.04 3.22 3.04 2djrA1 ARG 60 HD3 0.01 -0.03 -0.67 -0.04 3.22 2.49 2djrA1 GLU 61 H 0.00 0.17 -0.30 -0.55 8.60 7.93 2djrA1 GLU 61 HA 0.02 0.10 0.42 -0.75 4.29 4.07 2djrA1 GLU 61 HB2 0.01 0.01 0.07 -0.04 2.09 2.14 2djrA1 GLU 61 HB3 0.01 0.03 -0.05 -0.04 1.99 1.94 2djrA1 GLU 61 HG2 0.01 0.02 0.02 -0.04 2.34 2.34 2djrA1 GLU 61 HG3 -0.00 -0.01 -0.01 -0.04 2.34 2.28 2djrA1 GLU 62 H 0.04 0.09 -0.26 -0.55 8.60 7.92 2djrA1 GLU 62 HA 0.03 0.04 0.39 -0.75 4.29 3.99 2djrA1 GLU 62 HB2 0.03 -0.03 0.12 -0.04 2.09 2.16 2djrA1 GLU 62 HB3 -0.00 0.17 0.21 -0.04 1.99 2.33 2djrA1 GLU 62 HG2 -0.17 -0.03 -0.04 -0.04 2.34 2.06 2djrA1 GLU 62 HG3 0.01 0.02 -0.35 -0.04 2.34 1.98 2djrA1 LEU 63 H 0.03 0.52 -0.13 -0.55 8.37 8.24 2djrA1 LEU 63 HA 0.16 -0.04 0.32 -0.75 4.35 4.04 2djrA1 LEU 63 HB2 0.09 0.08 0.08 -0.04 1.64 1.86 2djrA1 LEU 63 HB3 0.20 0.04 -0.04 -0.04 1.64 1.80 2djrA1 LEU 63 HG 0.00 0.21 -0.11 -0.04 1.64 1.71 2djrA1 LEU 63 HD13 0.22 -0.06 -0.28 -0.04 0.93 0.77 2djrA1 LEU 63 HD23 -0.11 -0.04 -0.09 -0.04 0.89 0.61 2djrA1 GLU 64 H 0.06 0.39 -0.10 -0.55 8.60 8.41 2djrA1 GLU 64 HA 0.06 0.08 0.37 -0.75 4.29 4.04 2djrA1 GLU 64 HB2 0.03 0.01 0.17 -0.04 2.09 2.26 2djrA1 GLU 64 HB3 0.03 -0.05 -0.00 -0.04 1.99 1.92 2djrA1 GLU 64 HG2 0.04 -0.00 0.10 -0.04 2.34 2.43 2djrA1 GLU 64 HG3 0.02 -0.06 0.02 -0.04 2.34 2.28 2djrA1 LYS 65 H 0.04 0.51 -0.21 -0.55 8.42 8.21 2djrA1 LYS 65 HA 0.02 -0.06 0.40 -0.75 4.32 3.92 2djrA1 LYS 65 HB2 0.02 0.11 0.15 -0.04 1.87 2.11 2djrA1 LYS 65 HB3 0.03 -0.01 0.14 -0.04 1.79 1.91 2djrA1 LYS 65 HG2 0.02 -0.04 -0.10 -0.04 1.46 1.30 2djrA1 LYS 65 HG3 0.01 -0.03 0.04 -0.04 1.46 1.45 2djrA1 LYS 65 HD2 0.01 -0.05 -0.02 -0.04 1.69 1.60 2djrA1 LYS 65 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 2djrA1 LYS 65 HE2 0.02 0.00 -0.04 -0.04 2.99 2.93 2djrA1 LYS 65 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.89 2djrA1 SER 66 H 0.05 0.59 -0.06 -0.55 8.46 8.50 2djrA1 SER 66 HA -0.01 -0.04 0.36 -0.75 4.49 4.04 2djrA1 SER 66 HB2 -0.07 -0.17 0.07 -0.04 3.95 3.74 2djrA1 SER 66 HB3 0.09 -0.02 0.10 -0.04 3.93 4.06 2djrA1 GLY 67 H -0.20 0.05 0.08 -0.55 8.43 7.82 2djrA1 GLY 67 HA2 -0.06 0.18 0.48 -0.51 4.01 4.09 2djrA1 GLY 67 HA3 -0.14 -0.06 0.41 -0.51 4.01 3.72 2djrA1 HIS 68 H 0.01 0.90 -0.59 -0.55 8.41 8.18 2djrA1 HIS 68 HA 0.09 0.06 0.81 -0.75 4.63 4.84 2djrA1 HIS 68 HB2 0.16 0.20 0.02 -0.04 3.26 3.60 2djrA1 HIS 68 HB3 0.22 -0.08 -0.11 -0.04 3.20 3.19 2djrA1 HIS 68 HD2 0.16 0.06 -0.04 -0.04 6.97 7.10 2djrA1 HIS 68 HE1 0.20 -0.01 -0.10 -0.04 7.75 7.80 2djrA1 GLY 69 H 0.09 0.10 -0.08 -0.55 8.43 8.00 2djrA1 GLY 69 HA2 0.05 0.18 0.48 -0.51 4.01 4.21 2djrA1 GLY 69 HA3 0.03 -0.05 0.35 -0.51 4.01 3.83 2djrA1 GLN 70 H 0.01 0.10 0.11 -0.55 8.47 8.14 2djrA1 GLN 70 HA -0.06 0.23 0.87 -0.75 4.36 4.65 2djrA1 GLN 70 HB2 -0.06 0.01 0.02 -0.04 2.15 2.08 2djrA1 GLN 70 HB3 -0.03 0.05 -0.02 -0.04 2.02 1.99 2djrA1 GLN 70 HG2 -0.01 0.00 0.05 -0.04 2.40 2.40 2djrA1 GLN 70 HG3 -0.03 -0.06 -0.07 -0.04 2.39 2.19 2djrA1 GLN 70 HE21 -0.02 0.07 -0.00 -0.04 6.97 6.98 2djrA1 GLN 70 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.60 2djrA1 SER 71 H -0.18 0.21 0.02 -0.55 8.46 7.96 2djrA1 SER 71 HA -0.19 0.21 0.85 -0.75 4.49 4.60 2djrA1 SER 71 HB2 -0.70 0.05 -0.09 -0.04 3.95 3.16 2djrA1 SER 71 HB3 -0.68 0.01 0.11 -0.04 3.93 3.33 2djrA1 GLY 72 H -0.10 0.14 -0.43 -0.55 8.43 7.49 2djrA1 GLY 72 HA2 -0.09 0.10 0.51 -0.51 4.01 4.02 2djrA1 GLY 72 HA3 -0.10 0.07 0.30 -0.51 4.01 3.77 2djrA1 PRO 73 HA -0.02 0.12 0.47 -0.51 4.44 4.49 2djrA1 PRO 73 HB2 -0.01 0.07 -0.02 -0.04 2.28 2.28 2djrA1 PRO 73 HB3 -0.01 0.04 0.08 -0.04 2.02 2.10 2djrA1 PRO 73 HG2 -0.01 -0.03 0.09 -0.04 2.03 2.04 2djrA1 PRO 73 HG3 -0.01 0.08 0.04 -0.04 2.03 2.10 2djrA1 PRO 73 HD2 -0.04 0.15 0.10 -0.04 3.68 3.84 2djrA1 PRO 73 HD3 -0.04 0.13 0.00 -0.04 3.65 3.70 2djrA1 SER 74 H -0.02 0.12 -0.09 -0.55 8.46 7.92 2djrA1 SER 74 HA -0.02 0.26 0.84 -0.75 4.49 4.82 2djrA1 SER 74 HB2 -0.01 0.03 0.14 -0.04 3.95 4.06 2djrA1 SER 74 HB3 -0.01 -0.01 -0.04 -0.04 3.93 3.83 2djrA1 SER 75 H -0.03 0.37 -0.47 -0.55 8.46 7.78 2djrA1 SER 75 HA -0.03 0.13 0.68 -0.75 4.49 4.52 2djrA1 SER 75 HB2 -0.03 0.06 -0.13 -0.04 3.95 3.81 2djrA1 SER 75 HB3 -0.05 -0.05 -0.05 -0.04 3.93 3.74 2djrA1 GLY 76 H -0.03 0.16 0.02 -0.55 8.43 8.03 2djrA1 GLY 76 HA2 -0.03 0.25 0.60 -0.51 4.01 4.32 2djrA1 GLY 76 HA3 -0.02 0.07 0.12 -0.51 4.01 3.66