============================================================================= 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 1.647 -3.940 8.651 -99.200 -91.000 TRP6 11 1.020 -0.397 -3.982 7.473 -99.200 -91.000 TYR 13 0.840 4.337 5.833 8.175 -99.200 -91.000 PHE 14 1.000 -0.018 1.955 3.881 -99.200 -91.000 HIS 15 0.900 -8.059 1.747 8.615 -99.200 -91.000 HIS 23 0.900 -14.010 -12.312 -1.296 -99.200 -91.000 HIS 24 0.900 -7.247 -13.119 4.958 -99.200 -91.000 TYR 28 0.840 -8.585 -4.975 -1.310 -99.200 -91.000 TRP 52 1.040 8.249 -0.540 4.617 -99.200 -91.000 TRP6 52 1.020 9.157 1.394 5.617 -99.200 -91.000 HIS 54 0.900 0.544 4.582 -1.491 -99.200 -91.000 HIS 59 0.900 2.125 8.757 1.649 -99.200 -91.000 HIS 68 0.900 10.807 5.736 9.523 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2djrA16 GLY 1 HA2 0.01 -0.14 0.23 -0.51 4.01 3.60 2djrA16 GLY 1 HA3 0.01 -0.02 0.16 -0.51 4.01 3.65 2djrA16 SER 2 H 0.01 0.01 0.06 -0.55 8.46 8.00 2djrA16 SER 2 HA 0.01 0.08 0.40 -0.75 4.49 4.23 2djrA16 SER 2 HB2 0.01 -0.01 0.01 -0.04 3.95 3.92 2djrA16 SER 2 HB3 0.01 -0.02 0.16 -0.04 3.93 4.04 2djrA16 SER 3 H 0.02 0.10 0.16 -0.55 8.46 8.20 2djrA16 SER 3 HA 0.03 0.14 0.80 -0.75 4.49 4.70 2djrA16 SER 3 HB2 0.02 -0.02 0.13 -0.04 3.95 4.03 2djrA16 SER 3 HB3 0.03 0.05 -0.03 -0.04 3.93 3.95 2djrA16 GLY 4 H 0.04 0.09 0.10 -0.55 8.43 8.11 2djrA16 GLY 4 HA2 0.02 0.22 0.86 -0.51 4.01 4.61 2djrA16 GLY 4 HA3 0.03 -0.01 0.27 -0.51 4.01 3.78 2djrA16 SER 5 H 0.05 0.06 0.15 -0.55 8.46 8.18 2djrA16 SER 5 HA 0.05 0.12 0.38 -0.75 4.49 4.28 2djrA16 SER 5 HB2 0.11 -0.03 0.02 -0.04 3.95 4.01 2djrA16 SER 5 HB3 0.09 0.08 0.19 -0.04 3.93 4.25 2djrA16 SER 6 H 0.04 0.18 0.15 -0.55 8.46 8.27 2djrA16 SER 6 HA 0.06 0.20 0.86 -0.75 4.49 4.86 2djrA16 SER 6 HB2 0.01 -0.00 0.18 -0.04 3.95 4.10 2djrA16 SER 6 HB3 0.01 -0.01 0.27 -0.04 3.93 4.16 2djrA16 GLY 7 H 0.12 0.13 -0.47 -0.55 8.43 7.66 2djrA16 GLY 7 HA2 0.16 0.14 0.45 -0.51 4.01 4.24 2djrA16 GLY 7 HA3 0.09 0.12 0.40 -0.51 4.01 4.10 2djrA16 SER 8 H 0.20 0.28 -0.01 -0.55 8.46 8.39 2djrA16 SER 8 HA 0.32 0.13 0.74 -0.75 4.49 4.92 2djrA16 SER 8 HB2 0.46 0.03 0.22 -0.04 3.95 4.61 2djrA16 SER 8 HB3 0.29 0.03 0.08 -0.04 3.93 4.28 2djrA16 GLU 9 H 0.41 0.21 -0.64 -0.55 8.60 8.03 2djrA16 GLU 9 HA 0.17 0.23 0.69 -0.75 4.29 4.62 2djrA16 GLU 9 HB2 0.31 0.01 -0.00 -0.04 2.09 2.37 2djrA16 GLU 9 HB3 0.39 0.03 -0.02 -0.04 1.99 2.34 2djrA16 GLU 9 HG2 0.09 0.01 -0.06 -0.04 2.34 2.33 2djrA16 GLU 9 HG3 0.13 0.02 0.04 -0.04 2.34 2.49 2djrA16 ALA 10 H -0.19 0.18 0.03 -0.55 8.40 7.88 2djrA16 ALA 10 HA -0.52 0.11 0.29 -0.75 4.34 3.47 2djrA16 ALA 10 HB3 -1.64 0.02 0.01 -0.04 1.41 -0.23 2djrA16 TRP 11 H 0.04 0.05 -0.92 -0.55 7.97 6.59 2djrA16 TRP 11 HA 0.07 -0.01 0.27 -0.75 4.62 4.20 2djrA16 TRP 11 HB2 0.01 0.19 -0.04 -0.04 3.23 3.35 2djrA16 TRP 11 HB3 0.02 0.08 -0.04 -0.04 3.23 3.25 2djrA16 TRP 11 HD1 0.03 0.02 0.05 -0.04 7.22 7.28 2djrA16 TRP 11 HE1 0.01 0.01 0.02 -0.04 10.20 10.20 2djrA16 TRP 11 HE3 0.08 0.12 -0.04 -0.04 7.59 7.71 2djrA16 TRP 11 HZ2 -0.02 0.03 -0.01 -0.04 7.44 7.40 2djrA16 TRP 11 HZ3 0.03 -0.09 -0.19 -0.04 7.13 6.84 2djrA16 TRP 11 HH2 -0.02 0.05 -0.11 -0.04 7.19 7.07 2djrA16 GLU 12 H 0.10 0.66 -0.27 -0.55 8.60 8.54 2djrA16 GLU 12 HA -0.02 0.06 0.38 -0.75 4.29 3.96 2djrA16 GLU 12 HB2 -0.52 0.01 0.01 -0.04 2.09 1.55 2djrA16 GLU 12 HB3 -0.33 -0.02 0.08 -0.04 1.99 1.68 2djrA16 GLU 12 HG2 -0.02 -0.03 0.08 -0.04 2.34 2.33 2djrA16 GLU 12 HG3 0.01 0.17 0.18 -0.04 2.34 2.66 2djrA16 TYR 13 H 0.16 0.57 -0.59 -0.55 8.29 7.88 2djrA16 TYR 13 HA -0.17 0.19 0.78 -0.75 4.56 4.60 2djrA16 TYR 13 HB2 -0.19 0.06 0.08 -0.04 3.06 2.97 2djrA16 TYR 13 HB3 -0.43 -0.14 0.16 -0.04 2.98 2.52 2djrA16 TYR 13 HD2 -0.24 0.05 0.00 -0.04 7.15 6.93 2djrA16 TYR 13 HE2 -0.18 -0.00 -0.13 -0.04 6.85 6.50 2djrA16 PHE 14 H 0.24 0.81 -0.22 -0.55 8.34 8.62 2djrA16 PHE 14 HA 0.07 0.09 0.67 -0.75 4.62 4.70 2djrA16 PHE 14 HB2 0.10 -0.01 -0.08 -0.04 3.15 3.12 2djrA16 PHE 14 HB3 0.10 -0.09 -0.21 -0.04 3.06 2.81 2djrA16 PHE 14 HD2 -0.09 0.10 -0.37 -0.04 7.28 6.88 2djrA16 PHE 14 HE2 -0.18 0.01 -0.06 -0.04 7.38 7.10 2djrA16 PHE 14 HZ 0.15 -0.00 0.01 -0.04 7.32 7.44 2djrA16 HIS 15 H 0.13 0.57 0.18 -0.55 8.41 8.75 2djrA16 HIS 15 HA 0.16 0.16 0.95 -0.75 4.63 5.14 2djrA16 HIS 15 HB2 0.05 0.03 0.06 -0.04 3.26 3.36 2djrA16 HIS 15 HB3 0.06 0.01 -0.11 -0.04 3.20 3.11 2djrA16 HIS 15 HD2 0.02 0.04 -0.09 -0.04 6.97 6.90 2djrA16 HIS 15 HE1 0.03 -0.05 -0.14 -0.04 7.75 7.55 2djrA16 LEU 16 H 0.15 0.17 0.13 -0.55 8.37 8.27 2djrA16 LEU 16 HA 0.12 0.10 0.60 -0.75 4.35 4.42 2djrA16 LEU 16 HB2 -0.00 -0.00 0.12 -0.04 1.64 1.72 2djrA16 LEU 16 HB3 0.04 0.01 0.07 -0.04 1.64 1.71 2djrA16 LEU 16 HG 0.05 -0.08 -0.00 -0.04 1.64 1.57 2djrA16 LEU 16 HD13 -0.35 0.01 0.02 -0.04 0.93 0.58 2djrA16 LEU 16 HD23 0.20 0.03 -0.13 -0.04 0.89 0.96 2djrA16 ALA 17 H 0.08 0.20 0.24 -0.55 8.40 8.37 2djrA16 ALA 17 HA 0.19 0.23 0.81 -0.75 4.34 4.82 2djrA16 ALA 17 HB3 0.09 0.01 0.04 -0.04 1.41 1.51 2djrA16 PRO 18 HA 0.01 0.03 0.47 -0.51 4.44 4.45 2djrA16 PRO 18 HB2 0.01 0.04 -0.07 -0.04 2.28 2.22 2djrA16 PRO 18 HB3 0.01 0.06 0.09 -0.04 2.02 2.14 2djrA16 PRO 18 HG2 0.03 -0.00 0.10 -0.04 2.03 2.12 2djrA16 PRO 18 HG3 0.03 0.07 0.08 -0.04 2.03 2.17 2djrA16 PRO 18 HD2 0.09 0.07 0.22 -0.04 3.68 4.02 2djrA16 PRO 18 HD3 0.07 0.21 0.20 -0.04 3.65 4.10 2djrA16 ALA 19 H -0.00 0.16 0.22 -0.55 8.40 8.23 2djrA16 ALA 19 HA 0.03 0.06 0.82 -0.75 4.34 4.49 2djrA16 ALA 19 HB3 0.00 0.00 0.09 -0.04 1.41 1.46 2djrA16 ARG 20 H 0.02 0.00 0.23 -0.55 8.46 8.16 2djrA16 ARG 20 HA 0.02 0.27 0.88 -0.75 4.34 4.75 2djrA16 ARG 20 HB2 0.01 0.05 -0.00 -0.04 1.90 1.91 2djrA16 ARG 20 HB3 0.01 0.04 -0.13 -0.04 1.80 1.68 2djrA16 ARG 20 HG2 0.01 -0.10 0.06 -0.04 1.67 1.60 2djrA16 ARG 20 HG3 0.01 0.04 -0.04 -0.04 1.67 1.64 2djrA16 ARG 20 HD2 0.02 -0.06 -0.05 -0.04 3.22 3.09 2djrA16 ARG 20 HD3 0.02 0.01 0.04 -0.04 3.22 3.24 2djrA16 ALA 21 H 0.02 -0.07 0.19 -0.55 8.40 8.00 2djrA16 ALA 21 HA 0.02 0.10 0.38 -0.75 4.34 4.09 2djrA16 ALA 21 HB3 -0.02 -0.01 0.09 -0.04 1.41 1.43 2djrA16 GLY 22 H 0.08 -0.18 -0.26 -0.55 8.43 7.53 2djrA16 GLY 22 HA2 0.07 0.08 0.13 -0.51 4.01 3.78 2djrA16 GLY 22 HA3 0.11 0.22 0.84 -0.51 4.01 4.67 2djrA16 HIS 23 H 0.18 -0.19 0.04 -0.55 8.41 7.90 2djrA16 HIS 23 HA 0.04 0.25 0.88 -0.75 4.63 5.05 2djrA16 HIS 23 HB2 0.05 -0.09 0.02 -0.04 3.26 3.21 2djrA16 HIS 23 HB3 0.06 0.03 0.06 -0.04 3.20 3.30 2djrA16 HIS 23 HD2 0.03 -0.05 -0.64 -0.04 6.97 6.27 2djrA16 HIS 23 HE1 0.03 0.01 -0.03 -0.04 7.75 7.72 2djrA16 HIS 24 H 0.14 0.09 0.10 -0.55 8.41 8.20 2djrA16 HIS 24 HA 0.01 0.09 0.34 -0.75 4.63 4.32 2djrA16 HIS 24 HB2 -0.01 0.01 0.11 -0.04 3.26 3.33 2djrA16 HIS 24 HB3 0.01 -0.09 0.09 -0.04 3.20 3.16 2djrA16 HIS 24 HD2 -0.01 -0.20 -0.29 -0.04 6.97 6.42 2djrA16 HIS 24 HE1 -0.00 -0.07 -0.01 -0.04 7.75 7.63 2djrA16 PRO 25 HA -0.14 -0.02 0.53 -0.51 4.44 4.29 2djrA16 PRO 25 HB2 -0.17 0.04 0.01 -0.04 2.28 2.13 2djrA16 PRO 25 HB3 -0.11 0.04 0.16 -0.04 2.02 2.07 2djrA16 PRO 25 HG2 -0.28 0.05 0.07 -0.04 2.03 1.82 2djrA16 PRO 25 HG3 -0.10 0.06 0.08 -0.04 2.03 2.03 2djrA16 PRO 25 HD2 -0.19 0.06 0.20 -0.04 3.68 3.71 2djrA16 PRO 25 HD3 -0.08 0.17 0.15 -0.04 3.65 3.85 2djrA16 ASN 26 H -0.08 0.15 0.21 -0.55 8.53 8.27 2djrA16 ASN 26 HA 0.00 0.06 0.37 -0.75 4.76 4.44 2djrA16 ASN 26 HB2 -0.11 0.18 -0.25 -0.04 2.88 2.65 2djrA16 ASN 26 HB3 -0.00 -0.02 0.21 -0.04 2.79 2.94 2djrA16 ASN 26 HD21 -0.10 0.03 -0.03 -0.04 7.03 6.89 2djrA16 ASN 26 HD22 -0.10 0.01 -0.03 -0.04 7.74 7.58 2djrA16 GLN 27 H 0.01 0.05 -0.05 -0.55 8.47 7.93 2djrA16 GLN 27 HA 0.12 0.15 0.56 -0.75 4.36 4.43 2djrA16 GLN 27 HB2 -0.15 -0.07 -0.01 -0.04 2.15 1.89 2djrA16 GLN 27 HB3 0.11 0.26 -0.04 -0.04 2.02 2.31 2djrA16 GLN 27 HG2 0.09 -0.15 0.13 -0.04 2.40 2.44 2djrA16 GLN 27 HG3 -0.15 -0.02 -0.09 -0.04 2.39 2.08 2djrA16 GLN 27 HE21 0.06 0.06 0.01 -0.04 6.97 7.06 2djrA16 GLN 27 HE22 0.12 -0.18 -0.08 -0.04 7.69 7.50 2djrA16 TYR 28 H 0.13 0.04 0.07 -0.55 8.29 7.97 2djrA16 TYR 28 HA 0.04 0.16 0.78 -0.75 4.56 4.79 2djrA16 TYR 28 HB2 0.02 -0.01 0.02 -0.04 3.06 3.05 2djrA16 TYR 28 HB3 0.01 0.02 -0.09 -0.04 2.98 2.88 2djrA16 TYR 28 HD2 0.01 -0.03 -0.11 -0.04 7.15 6.98 2djrA16 TYR 28 HE2 -0.00 0.01 -0.05 -0.04 6.85 6.77 2djrA16 ALA 29 H 0.19 0.20 0.01 -0.55 8.40 8.26 2djrA16 ALA 29 HA 0.17 0.17 0.80 -0.75 4.34 4.72 2djrA16 ALA 29 HB3 0.17 0.02 -0.09 -0.04 1.41 1.47 2djrA16 THR 30 H -0.10 0.59 0.04 -0.55 8.28 8.26 2djrA16 THR 30 HA -0.03 0.13 0.70 -0.75 4.39 4.44 2djrA16 THR 30 HB -1.09 0.06 0.14 -0.04 4.32 3.39 2djrA16 THR 30 HG23 -0.01 0.00 -0.20 -0.04 1.22 0.98 2djrA16 CYS 31 H 0.02 0.57 0.15 -0.55 8.50 8.70 2djrA16 CYS 31 HA -0.97 0.27 0.68 -0.75 4.58 3.81 2djrA16 CYS 31 HB2 -0.13 0.25 0.27 -0.04 2.97 3.32 2djrA16 CYS 31 HB3 -0.11 -0.56 0.36 -0.04 2.97 2.63 2djrA16 ARG 32 H -0.34 0.59 -0.11 -0.55 8.46 8.05 2djrA16 ARG 32 HA -0.01 0.13 0.40 -0.75 4.34 4.11 2djrA16 ARG 32 HB2 -0.09 0.00 -0.06 -0.04 1.90 1.71 2djrA16 ARG 32 HB3 -0.03 0.02 0.07 -0.04 1.80 1.82 2djrA16 ARG 32 HG2 0.10 -0.01 -0.10 -0.04 1.67 1.62 2djrA16 ARG 32 HG3 0.09 -0.01 -0.21 -0.04 1.67 1.50 2djrA16 ARG 32 HD2 0.14 0.05 -0.40 -0.04 3.22 2.97 2djrA16 ARG 32 HD3 0.01 0.11 -0.25 -0.04 3.22 3.04 2djrA16 LEU 33 H -0.28 -0.03 -0.38 -0.55 8.37 7.13 2djrA16 LEU 33 HA -0.10 0.21 0.68 -0.75 4.35 4.40 2djrA16 LEU 33 HB2 -0.59 -0.10 0.14 -0.04 1.64 1.05 2djrA16 LEU 33 HB3 -0.64 0.03 -0.02 -0.04 1.64 0.97 2djrA16 LEU 33 HG -0.07 0.00 -0.01 -0.04 1.64 1.52 2djrA16 LEU 33 HD13 -0.83 -0.02 0.04 -0.04 0.93 0.09 2djrA16 LEU 33 HD23 -0.03 0.02 0.01 -0.04 0.89 0.85 2djrA16 CYS 34 H -0.02 -0.14 0.01 -0.55 8.50 7.81 2djrA16 CYS 34 HA 0.08 0.28 0.89 -0.75 4.58 5.07 2djrA16 CYS 34 HB2 0.10 0.06 0.00 -0.04 2.97 3.09 2djrA16 CYS 34 HB3 0.25 0.01 -0.03 -0.04 2.97 3.15 2djrA16 GLY 35 H -0.00 -0.19 0.17 -0.55 8.43 7.86 2djrA16 GLY 35 HA2 -0.00 0.24 0.28 -0.51 4.01 4.02 2djrA16 GLY 35 HA3 0.02 0.21 0.87 -0.51 4.01 4.59 2djrA16 ARG 36 H 0.01 -0.09 0.21 -0.55 8.46 8.03 2djrA16 ARG 36 HA -0.01 0.21 0.89 -0.75 4.34 4.68 2djrA16 ARG 36 HB2 0.01 -0.10 0.10 -0.04 1.90 1.88 2djrA16 ARG 36 HB3 -0.06 0.12 -0.04 -0.04 1.80 1.78 2djrA16 ARG 36 HG2 0.01 0.07 -0.04 -0.04 1.67 1.68 2djrA16 ARG 36 HG3 0.06 -0.02 -0.13 -0.04 1.67 1.54 2djrA16 ARG 36 HD2 0.10 -0.02 -0.02 -0.04 3.22 3.24 2djrA16 ARG 36 HD3 0.02 0.03 0.01 -0.04 3.22 3.23 2djrA16 GLN 37 H -0.04 0.15 0.18 -0.55 8.47 8.21 2djrA16 GLN 37 HA 0.01 0.31 0.64 -0.75 4.36 4.57 2djrA16 GLN 37 HB2 -0.12 -0.01 0.13 -0.04 2.15 2.12 2djrA16 GLN 37 HB3 -0.11 -0.06 -0.02 -0.04 2.02 1.79 2djrA16 GLN 37 HG2 -0.17 -0.00 -0.01 -0.04 2.40 2.18 2djrA16 GLN 37 HG3 -0.06 0.03 -0.08 -0.04 2.39 2.23 2djrA16 GLN 37 HE21 -0.03 -0.02 -0.11 -0.04 6.97 6.76 2djrA16 GLN 37 HE22 -0.02 0.19 0.11 -0.04 7.69 7.93 2djrA16 VAL 38 H 0.08 0.70 0.36 -0.55 8.24 8.83 2djrA16 VAL 38 HA -0.01 0.15 0.92 -0.75 4.13 4.44 2djrA16 VAL 38 HB -0.16 -0.06 0.09 -0.04 2.12 1.94 2djrA16 VAL 38 HG13 -0.19 0.00 -0.17 -0.04 0.97 0.57 2djrA16 VAL 38 HG23 -0.14 0.06 -0.20 -0.04 0.95 0.63 2djrA16 SER 39 H 0.10 0.17 0.08 -0.55 8.46 8.26 2djrA16 SER 39 HA 0.01 0.13 0.65 -0.75 4.49 4.52 2djrA16 SER 39 HB2 -0.13 -0.03 0.06 -0.04 3.95 3.81 2djrA16 SER 39 HB3 0.16 -0.01 0.05 -0.04 3.93 4.09 2djrA16 ARG 40 H -0.06 0.24 0.23 -0.55 8.46 8.32 2djrA16 ARG 40 HA -0.08 0.07 0.69 -0.75 4.34 4.26 2djrA16 ARG 40 HB2 0.01 0.03 0.19 -0.04 1.90 2.08 2djrA16 ARG 40 HB3 -0.00 -0.02 0.08 -0.04 1.80 1.82 2djrA16 ARG 40 HG2 -0.12 -0.11 0.00 -0.04 1.67 1.40 2djrA16 ARG 40 HG3 0.01 0.05 -0.01 -0.04 1.67 1.68 2djrA16 ARG 40 HD2 0.18 -0.03 0.04 -0.04 3.22 3.37 2djrA16 ARG 40 HD3 0.48 -0.03 -0.01 -0.04 3.22 3.61 2djrA16 GLY 41 H -0.05 0.01 0.08 -0.55 8.43 7.92 2djrA16 GLY 41 HA2 -0.04 0.04 0.32 -0.51 4.01 3.82 2djrA16 GLY 41 HA3 -0.03 0.16 0.32 -0.51 4.01 3.96 2djrA16 PRO 42 HA -0.03 0.03 0.42 -0.51 4.44 4.36 2djrA16 PRO 42 HB2 -0.02 0.05 0.19 -0.04 2.28 2.46 2djrA16 PRO 42 HB3 -0.03 0.03 0.12 -0.04 2.02 2.10 2djrA16 PRO 42 HG2 -0.01 0.06 0.13 -0.04 2.03 2.17 2djrA16 PRO 42 HG3 -0.02 0.05 0.10 -0.04 2.03 2.12 2djrA16 PRO 42 HD2 -0.02 0.13 0.15 -0.04 3.68 3.90 2djrA16 PRO 42 HD3 -0.03 0.09 0.16 -0.04 3.65 3.83 2djrA16 GLY 43 H -0.01 0.25 0.30 -0.55 8.43 8.43 2djrA16 GLY 43 HA2 -0.00 -0.05 0.30 -0.51 4.01 3.75 2djrA16 GLY 43 HA3 -0.01 0.22 0.70 -0.51 4.01 4.41 2djrA16 VAL 44 H 0.00 0.10 0.15 -0.55 8.24 7.94 2djrA16 VAL 44 HA -0.00 0.24 0.85 -0.75 4.13 4.46 2djrA16 VAL 44 HB -0.01 0.24 0.05 -0.04 2.12 2.35 2djrA16 VAL 44 HG13 0.05 0.02 0.01 -0.04 0.97 1.01 2djrA16 VAL 44 HG23 -0.03 -0.04 0.19 -0.04 0.95 1.02 2djrA16 ASN 45 H 0.01 0.03 -0.30 -0.55 8.53 7.72 2djrA16 ASN 45 HA 0.04 0.23 0.90 -0.75 4.76 5.18 2djrA16 ASN 45 HB2 0.02 -0.01 -0.06 -0.04 2.88 2.79 2djrA16 ASN 45 HB3 0.01 0.03 -0.04 -0.04 2.79 2.76 2djrA16 ASN 45 HD21 0.05 0.07 0.09 -0.04 7.03 7.21 2djrA16 ASN 45 HD22 0.04 -0.11 0.06 -0.04 7.74 7.69 2djrA16 VAL 46 H 0.01 -0.01 -0.05 -0.55 8.24 7.64 2djrA16 VAL 46 HA 0.00 0.07 0.30 -0.75 4.13 3.75 2djrA16 VAL 46 HB -0.00 -0.02 -0.01 -0.04 2.12 2.05 2djrA16 VAL 46 HG13 -0.01 0.01 -0.09 -0.04 0.97 0.84 2djrA16 VAL 46 HG23 -0.00 -0.00 0.05 -0.04 0.95 0.95 2djrA16 GLY 47 H 0.01 -0.00 -0.82 -0.55 8.43 7.07 2djrA16 GLY 47 HA2 0.01 0.01 0.27 -0.51 4.01 3.78 2djrA16 GLY 47 HA3 -0.02 0.15 0.54 -0.51 4.01 4.16 2djrA16 THR 48 H -0.03 0.18 -0.08 -0.55 8.28 7.79 2djrA16 THR 48 HA -0.08 0.09 0.37 -0.75 4.39 4.02 2djrA16 THR 48 HB -0.01 -0.01 0.12 -0.04 4.32 4.38 2djrA16 THR 48 HG23 0.02 0.00 -0.12 -0.04 1.22 1.08 2djrA16 THR 49 H 0.19 0.33 0.40 -0.55 8.28 8.66 2djrA16 THR 49 HA 0.00 0.07 0.37 -0.75 4.39 4.07 2djrA16 THR 49 HB 0.06 -0.22 0.18 -0.04 4.32 4.29 2djrA16 THR 49 HG23 -0.34 -0.02 0.04 -0.04 1.22 0.86 2djrA16 ALA 50 H -0.08 0.21 0.22 -0.55 8.40 8.21 2djrA16 ALA 50 HA -0.04 0.09 0.34 -0.75 4.34 3.97 2djrA16 ALA 50 HB3 -0.13 0.04 0.10 -0.04 1.41 1.38 2djrA16 LEU 51 H -0.43 0.01 -0.62 -0.55 8.37 6.79 2djrA16 LEU 51 HA -0.72 0.07 0.30 -0.75 4.35 3.26 2djrA16 LEU 51 HB2 -0.77 -0.09 -0.05 -0.04 1.64 0.70 2djrA16 LEU 51 HB3 -1.35 0.07 -0.14 -0.04 1.64 0.18 2djrA16 LEU 51 HG -0.98 -0.05 -0.08 -0.04 1.64 0.49 2djrA16 LEU 51 HD13 -1.84 0.02 -0.23 -0.04 0.93 -1.16 2djrA16 LEU 51 HD23 -1.79 0.02 -0.14 -0.04 0.89 -1.05 2djrA16 TRP 52 H -0.10 0.28 -0.06 -0.55 7.97 7.54 2djrA16 TRP 52 HA -0.04 -0.02 0.36 -0.75 4.62 4.16 2djrA16 TRP 52 HB2 -0.08 0.14 0.05 -0.04 3.23 3.30 2djrA16 TRP 52 HB3 -0.05 0.06 -0.06 -0.04 3.23 3.14 2djrA16 TRP 52 HD1 -0.11 -0.07 0.22 -0.04 7.22 7.21 2djrA16 TRP 52 HE1 -0.04 0.27 0.21 -0.04 10.20 10.59 2djrA16 TRP 52 HE3 -0.06 -0.02 0.00 -0.04 7.59 7.48 2djrA16 TRP 52 HZ2 -0.05 -0.10 0.01 -0.04 7.44 7.26 2djrA16 TRP 52 HZ3 -0.09 0.00 -0.08 -0.04 7.13 6.93 2djrA16 TRP 52 HH2 -0.33 0.07 -0.05 -0.04 7.19 6.83 2djrA16 LYS 53 H 0.15 0.33 -0.36 -0.55 8.42 7.99 2djrA16 LYS 53 HA 0.09 0.02 0.25 -0.75 4.32 3.93 2djrA16 LYS 53 HB2 0.04 0.25 0.08 -0.04 1.87 2.21 2djrA16 LYS 53 HB3 0.05 -0.01 -0.05 -0.04 1.79 1.74 2djrA16 LYS 53 HG2 0.04 -0.01 -0.02 -0.04 1.46 1.42 2djrA16 LYS 53 HG3 0.06 -0.02 -0.09 -0.04 1.46 1.36 2djrA16 LYS 53 HD2 0.01 0.01 -0.01 -0.04 1.69 1.67 2djrA16 LYS 53 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.62 2djrA16 LYS 53 HE2 0.01 -0.05 -0.03 -0.04 2.99 2.88 2djrA16 LYS 53 HE3 0.01 0.15 -0.06 -0.04 2.99 3.05 2djrA16 HIS 54 H 0.14 0.44 -0.35 -0.55 8.41 8.09 2djrA16 HIS 54 HA 0.05 0.06 0.51 -0.75 4.63 4.49 2djrA16 HIS 54 HB2 0.06 0.03 0.09 -0.04 3.26 3.39 2djrA16 HIS 54 HB3 0.18 0.15 0.19 -0.04 3.20 3.67 2djrA16 HIS 54 HD2 0.38 -0.00 -0.07 -0.04 6.97 7.23 2djrA16 HIS 54 HE1 0.03 0.02 -0.01 -0.04 7.75 7.75 2djrA16 LEU 55 H 0.16 0.64 0.06 -0.55 8.37 8.69 2djrA16 LEU 55 HA 0.15 -0.05 0.45 -0.75 4.35 4.15 2djrA16 LEU 55 HB2 0.00 0.11 0.18 -0.04 1.64 1.89 2djrA16 LEU 55 HB3 -0.17 -0.03 -0.01 -0.04 1.64 1.39 2djrA16 LEU 55 HG 0.21 0.10 -0.01 -0.04 1.64 1.89 2djrA16 LEU 55 HD13 -0.63 -0.00 -0.08 -0.04 0.93 0.18 2djrA16 LEU 55 HD23 -0.51 -0.01 0.03 -0.04 0.89 0.36 2djrA16 LYS 56 H 0.12 0.87 -0.09 -0.55 8.42 8.76 2djrA16 LYS 56 HA 0.05 -0.01 0.37 -0.75 4.32 3.97 2djrA16 LYS 56 HB2 0.08 0.08 -0.08 -0.04 1.87 1.91 2djrA16 LYS 56 HB3 0.06 -0.03 0.04 -0.04 1.79 1.81 2djrA16 LYS 56 HG2 0.17 0.10 -0.04 -0.04 1.46 1.64 2djrA16 LYS 56 HG3 0.28 -0.08 -0.02 -0.04 1.46 1.61 2djrA16 LYS 56 HD2 0.26 -0.06 -0.11 -0.04 1.69 1.74 2djrA16 LYS 56 HD3 0.15 -0.02 -0.29 -0.04 1.68 1.48 2djrA16 LYS 56 HE2 0.02 0.06 -0.11 -0.04 2.99 2.93 2djrA16 LYS 56 HE3 -0.06 0.00 -0.10 -0.04 2.99 2.79 2djrA16 SER 57 H -0.03 0.13 -0.81 -0.55 8.46 7.20 2djrA16 SER 57 HA -0.03 0.08 0.61 -0.75 4.49 4.41 2djrA16 SER 57 HB2 0.01 0.16 0.17 -0.04 3.95 4.24 2djrA16 SER 57 HB3 -0.09 0.04 0.31 -0.04 3.93 4.15 2djrA16 MET 58 H -0.25 0.35 0.08 -0.55 8.47 8.10 2djrA16 MET 58 HA -0.17 0.23 0.96 -0.75 4.52 4.78 2djrA16 MET 58 HB2 -0.33 -0.01 0.07 -0.04 2.15 1.84 2djrA16 MET 58 HB3 -0.28 0.03 -0.04 -0.04 2.03 1.70 2djrA16 MET 58 HG2 -0.91 0.14 0.10 -0.04 2.63 1.92 2djrA16 MET 58 HG3 -1.29 -0.01 -0.01 -0.04 2.56 1.21 2djrA16 MET 58 HE3 -0.04 0.01 -0.01 -0.04 2.10 2.02 2djrA16 HIS 59 H -0.25 0.20 0.26 -0.55 8.41 8.07 2djrA16 HIS 59 HA -0.07 0.10 0.76 -0.75 4.63 4.66 2djrA16 HIS 59 HB2 -0.16 0.04 0.30 -0.04 3.26 3.40 2djrA16 HIS 59 HB3 -0.13 -0.11 0.25 -0.04 3.20 3.17 2djrA16 HIS 59 HD2 -0.06 0.03 -0.00 -0.04 6.97 6.89 2djrA16 HIS 59 HE1 0.05 -0.09 -0.01 -0.04 7.75 7.66 2djrA16 ARG 60 H -0.04 0.16 -0.78 -0.55 8.46 7.24 2djrA16 ARG 60 HA 0.04 0.01 0.34 -0.75 4.34 3.98 2djrA16 ARG 60 HB2 -0.00 0.42 0.01 -0.04 1.90 2.29 2djrA16 ARG 60 HB3 -0.01 -0.01 -0.06 -0.04 1.80 1.68 2djrA16 ARG 60 HG2 0.01 -0.04 -0.24 -0.04 1.67 1.36 2djrA16 ARG 60 HG3 0.03 -0.09 0.03 -0.04 1.67 1.59 2djrA16 ARG 60 HD2 -0.00 0.07 -0.01 -0.04 3.22 3.24 2djrA16 ARG 60 HD3 0.01 -0.05 -0.03 -0.04 3.22 3.10 2djrA16 GLU 61 H 0.01 0.19 -0.33 -0.55 8.60 7.92 2djrA16 GLU 61 HA 0.02 0.09 0.44 -0.75 4.29 4.09 2djrA16 GLU 61 HB2 0.01 0.01 0.06 -0.04 2.09 2.13 2djrA16 GLU 61 HB3 0.02 0.03 -0.01 -0.04 1.99 1.99 2djrA16 GLU 61 HG2 0.01 0.01 0.00 -0.04 2.34 2.32 2djrA16 GLU 61 HG3 -0.00 -0.02 -0.01 -0.04 2.34 2.27 2djrA16 GLU 62 H 0.05 0.11 -0.22 -0.55 8.60 7.98 2djrA16 GLU 62 HA 0.05 0.07 0.40 -0.75 4.29 4.05 2djrA16 GLU 62 HB2 0.06 -0.00 0.12 -0.04 2.09 2.23 2djrA16 GLU 62 HB3 0.02 0.12 0.21 -0.04 1.99 2.30 2djrA16 GLU 62 HG2 -0.09 -0.02 -0.03 -0.04 2.34 2.16 2djrA16 GLU 62 HG3 0.04 -0.00 -0.35 -0.04 2.34 1.99 2djrA16 LEU 63 H 0.03 0.63 -0.09 -0.55 8.37 8.39 2djrA16 LEU 63 HA 0.17 0.07 0.32 -0.75 4.35 4.17 2djrA16 LEU 63 HB2 0.12 0.10 0.11 -0.04 1.64 1.93 2djrA16 LEU 63 HB3 0.28 -0.07 -0.00 -0.04 1.64 1.81 2djrA16 LEU 63 HG -0.01 0.26 -0.11 -0.04 1.64 1.75 2djrA16 LEU 63 HD13 0.22 -0.03 -0.25 -0.04 0.93 0.83 2djrA16 LEU 63 HD23 -0.27 -0.02 -0.05 -0.04 0.89 0.50 2djrA16 GLU 64 H 0.07 0.52 -0.16 -0.55 8.60 8.49 2djrA16 GLU 64 HA 0.06 -0.09 0.33 -0.75 4.29 3.83 2djrA16 GLU 64 HB2 0.03 0.14 0.16 -0.04 2.09 2.38 2djrA16 GLU 64 HB3 0.03 -0.00 -0.00 -0.04 1.99 1.97 2djrA16 GLU 64 HG2 0.04 -0.10 0.05 -0.04 2.34 2.29 2djrA16 GLU 64 HG3 0.05 0.24 0.16 -0.04 2.34 2.75 2djrA16 LYS 65 H 0.04 0.48 -0.26 -0.55 8.42 8.13 2djrA16 LYS 65 HA 0.02 -0.01 0.39 -0.75 4.32 3.96 2djrA16 LYS 65 HB2 0.03 0.09 0.17 -0.04 1.87 2.13 2djrA16 LYS 65 HB3 0.04 0.11 0.12 -0.04 1.79 2.02 2djrA16 LYS 65 HG2 0.02 -0.01 -0.05 -0.04 1.46 1.38 2djrA16 LYS 65 HG3 0.02 -0.04 0.08 -0.04 1.46 1.48 2djrA16 LYS 65 HD2 0.02 -0.03 0.01 -0.04 1.69 1.64 2djrA16 LYS 65 HD3 0.03 0.00 0.00 -0.04 1.68 1.67 2djrA16 LYS 65 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.94 2djrA16 LYS 65 HE3 0.04 0.04 0.00 -0.04 2.99 3.03 2djrA16 SER 66 H 0.05 0.42 -0.25 -0.55 8.46 8.14 2djrA16 SER 66 HA -0.05 0.09 0.56 -0.75 4.49 4.33 2djrA16 SER 66 HB2 0.20 0.05 0.12 -0.04 3.95 4.28 2djrA16 SER 66 HB3 -0.16 -0.04 0.17 -0.04 3.93 3.85 2djrA16 GLY 67 H -0.04 0.45 -0.87 -0.55 8.43 7.42 2djrA16 GLY 67 HA2 -0.03 0.02 0.28 -0.51 4.01 3.78 2djrA16 GLY 67 HA3 -0.08 -0.03 0.33 -0.51 4.01 3.71 2djrA16 HIS 68 H 0.06 0.33 -0.33 -0.55 8.41 7.93 2djrA16 HIS 68 HA 0.10 0.20 0.86 -0.75 4.63 5.04 2djrA16 HIS 68 HB2 0.18 -0.01 0.02 -0.04 3.26 3.41 2djrA16 HIS 68 HB3 0.37 -0.08 -0.10 -0.04 3.20 3.35 2djrA16 HIS 68 HD2 0.19 -0.02 0.01 -0.04 6.97 7.11 2djrA16 HIS 68 HE1 0.20 -0.06 -0.02 -0.04 7.75 7.82 2djrA16 GLY 69 H 0.20 0.04 -0.59 -0.55 8.43 7.53 2djrA16 GLY 69 HA2 0.10 0.04 0.26 -0.51 4.01 3.90 2djrA16 GLY 69 HA3 0.06 0.03 0.27 -0.51 4.01 3.86 2djrA16 GLN 70 H 0.00 0.13 0.11 -0.55 8.47 8.17 2djrA16 GLN 70 HA -0.08 0.11 0.57 -0.75 4.36 4.20 2djrA16 GLN 70 HB2 -0.03 -0.01 0.09 -0.04 2.15 2.16 2djrA16 GLN 70 HB3 -0.07 0.09 0.09 -0.04 2.02 2.09 2djrA16 GLN 70 HG2 -0.03 -0.03 -0.00 -0.04 2.40 2.29 2djrA16 GLN 70 HG3 -0.03 0.03 -0.08 -0.04 2.39 2.27 2djrA16 GLN 70 HE21 -0.01 -0.01 0.00 -0.04 6.97 6.91 2djrA16 GLN 70 HE22 -0.00 0.00 -0.01 -0.04 7.69 7.63 2djrA16 SER 71 H -0.13 0.20 -0.93 -0.55 8.46 7.06 2djrA16 SER 71 HA -0.09 0.02 0.33 -0.75 4.49 3.99 2djrA16 SER 71 HB2 -1.11 -0.10 0.08 -0.04 3.95 2.77 2djrA16 SER 71 HB3 -0.20 -0.02 0.04 -0.04 3.93 3.70 2djrA16 GLY 72 H -0.11 0.14 0.29 -0.55 8.43 8.21 2djrA16 GLY 72 HA2 -0.12 -0.07 0.32 -0.51 4.01 3.63 2djrA16 GLY 72 HA3 -0.20 0.13 0.84 -0.51 4.01 4.28 2djrA16 PRO 73 HA -0.04 0.03 0.45 -0.51 4.44 4.37 2djrA16 PRO 73 HB2 -0.04 0.09 0.05 -0.04 2.28 2.33 2djrA16 PRO 73 HB3 -0.04 -0.01 0.13 -0.04 2.02 2.06 2djrA16 PRO 73 HG2 -0.07 0.05 0.00 -0.04 2.03 1.97 2djrA16 PRO 73 HG3 -0.06 0.01 0.07 -0.04 2.03 2.01 2djrA16 PRO 73 HD2 -0.13 0.13 0.19 -0.04 3.68 3.84 2djrA16 PRO 73 HD3 -0.08 0.09 0.19 -0.04 3.65 3.81 2djrA16 SER 74 H -0.03 0.04 0.14 -0.55 8.46 8.05 2djrA16 SER 74 HA -0.03 0.06 0.37 -0.75 4.49 4.13 2djrA16 SER 74 HB2 -0.02 -0.03 0.03 -0.04 3.95 3.89 2djrA16 SER 74 HB3 -0.02 0.05 0.01 -0.04 3.93 3.94 2djrA16 SER 75 H -0.03 0.08 0.13 -0.55 8.46 8.10 2djrA16 SER 75 HA -0.03 0.04 0.43 -0.75 4.49 4.18 2djrA16 SER 75 HB2 -0.02 0.00 0.01 -0.04 3.95 3.90 2djrA16 SER 75 HB3 -0.02 0.03 0.11 -0.04 3.93 4.00 2djrA16 GLY 76 H -0.03 0.13 0.11 -0.55 8.43 8.09 2djrA16 GLY 76 HA2 -0.02 0.10 0.27 -0.51 4.01 3.85 2djrA16 GLY 76 HA3 -0.02 0.09 0.12 -0.51 4.01 3.69