============================================================================= 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 1.764 -3.912 8.399 -99.200 -91.000 TRP6 11 1.020 -0.275 -4.047 7.219 -99.200 -91.000 TYR 13 0.840 4.138 5.885 8.209 -99.200 -91.000 PHE 14 1.000 -0.124 1.952 3.935 -99.200 -91.000 HIS 15 0.900 -8.200 1.545 8.404 -99.200 -91.000 HIS 23 0.900 -14.379 -9.333 4.302 -99.200 -91.000 HIS 24 0.900 -7.037 -13.427 7.712 -99.200 -91.000 TYR 28 0.840 -7.826 -4.556 -1.740 -99.200 -91.000 TRP 52 1.040 8.321 -0.702 4.489 -99.200 -91.000 TRP6 52 1.020 9.032 1.154 5.762 -99.200 -91.000 HIS 54 0.900 0.480 4.615 -1.343 -99.200 -91.000 HIS 59 0.900 2.146 8.700 1.894 -99.200 -91.000 HIS 68 0.900 9.763 5.249 10.158 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2djrA12 GLY 1 HA2 0.00 -0.04 0.14 -0.51 4.01 3.60 2djrA12 GLY 1 HA3 0.00 -0.05 0.19 -0.51 4.01 3.64 2djrA12 SER 2 H 0.01 0.10 0.07 -0.55 8.46 8.09 2djrA12 SER 2 HA 0.01 0.01 0.28 -0.75 4.49 4.03 2djrA12 SER 2 HB2 0.01 -0.03 0.15 -0.04 3.95 4.03 2djrA12 SER 2 HB3 0.00 -0.03 -0.01 -0.04 3.93 3.85 2djrA12 SER 3 H 0.01 -0.02 -0.40 -0.55 8.46 7.51 2djrA12 SER 3 HA 0.01 0.08 0.52 -0.75 4.49 4.34 2djrA12 SER 3 HB2 0.02 0.02 -0.01 -0.04 3.95 3.94 2djrA12 SER 3 HB3 0.01 0.06 0.00 -0.04 3.93 3.96 2djrA12 GLY 4 H 0.02 0.17 0.19 -0.55 8.43 8.26 2djrA12 GLY 4 HA2 0.02 0.15 0.48 -0.51 4.01 4.15 2djrA12 GLY 4 HA3 0.02 -0.04 0.41 -0.51 4.01 3.89 2djrA12 SER 5 H 0.03 0.17 0.06 -0.55 8.46 8.17 2djrA12 SER 5 HA 0.06 0.23 0.78 -0.75 4.49 4.80 2djrA12 SER 5 HB2 0.03 0.02 0.14 -0.04 3.95 4.10 2djrA12 SER 5 HB3 0.05 -0.01 0.20 -0.04 3.93 4.13 2djrA12 SER 6 H 0.05 0.24 -0.59 -0.55 8.46 7.61 2djrA12 SER 6 HA 0.06 0.17 0.89 -0.75 4.49 4.85 2djrA12 SER 6 HB2 0.02 0.06 0.03 -0.04 3.95 4.02 2djrA12 SER 6 HB3 0.02 0.00 -0.02 -0.04 3.93 3.90 2djrA12 GLY 7 H 0.16 0.16 -0.01 -0.55 8.43 8.20 2djrA12 GLY 7 HA2 0.19 0.08 0.38 -0.51 4.01 4.16 2djrA12 GLY 7 HA3 0.16 0.26 0.57 -0.51 4.01 4.49 2djrA12 SER 8 H 0.22 0.19 -0.06 -0.55 8.46 8.26 2djrA12 SER 8 HA 0.35 0.10 0.59 -0.75 4.49 4.78 2djrA12 SER 8 HB2 0.45 0.02 0.17 -0.04 3.95 4.55 2djrA12 SER 8 HB3 0.25 0.05 0.06 -0.04 3.93 4.26 2djrA12 GLU 9 H 0.44 0.26 -0.88 -0.55 8.60 7.87 2djrA12 GLU 9 HA 0.13 0.20 0.59 -0.75 4.29 4.46 2djrA12 GLU 9 HB2 0.53 0.01 0.04 -0.04 2.09 2.63 2djrA12 GLU 9 HB3 0.14 0.07 -0.07 -0.04 1.99 2.09 2djrA12 GLU 9 HG2 -0.02 0.06 0.01 -0.04 2.34 2.36 2djrA12 GLU 9 HG3 0.10 -0.08 -0.05 -0.04 2.34 2.27 2djrA12 ALA 10 H -0.48 0.21 0.03 -0.55 8.40 7.62 2djrA12 ALA 10 HA -0.39 0.12 0.29 -0.75 4.34 3.60 2djrA12 ALA 10 HB3 -1.60 0.02 0.02 -0.04 1.41 -0.19 2djrA12 TRP 11 H 0.01 0.08 -0.70 -0.55 7.97 6.80 2djrA12 TRP 11 HA 0.12 0.00 0.26 -0.75 4.62 4.26 2djrA12 TRP 11 HB2 0.00 0.22 0.00 -0.04 3.23 3.42 2djrA12 TRP 11 HB3 0.02 0.08 -0.04 -0.04 3.23 3.25 2djrA12 TRP 11 HD1 0.02 0.01 0.04 -0.04 7.22 7.25 2djrA12 TRP 11 HE1 0.01 0.00 -0.03 -0.04 10.20 10.14 2djrA12 TRP 11 HE3 0.08 0.09 -0.08 -0.04 7.59 7.64 2djrA12 TRP 11 HZ2 -0.04 0.01 -0.07 -0.04 7.44 7.31 2djrA12 TRP 11 HZ3 -0.01 -0.03 -0.18 -0.04 7.13 6.86 2djrA12 TRP 11 HH2 -0.06 0.02 -0.12 -0.04 7.19 6.99 2djrA12 GLU 12 H 0.10 0.57 -0.35 -0.55 8.60 8.38 2djrA12 GLU 12 HA -0.02 0.05 0.39 -0.75 4.29 3.95 2djrA12 GLU 12 HB2 -0.48 0.05 0.04 -0.04 2.09 1.67 2djrA12 GLU 12 HB3 -0.32 -0.03 0.11 -0.04 1.99 1.71 2djrA12 GLU 12 HG2 -0.01 -0.04 0.08 -0.04 2.34 2.33 2djrA12 GLU 12 HG3 0.02 0.10 0.20 -0.04 2.34 2.62 2djrA12 TYR 13 H 0.11 0.53 -0.71 -0.55 8.29 7.68 2djrA12 TYR 13 HA -0.20 0.19 0.83 -0.75 4.56 4.63 2djrA12 TYR 13 HB2 -0.40 0.07 0.08 -0.04 3.06 2.76 2djrA12 TYR 13 HB3 -0.51 -0.15 0.17 -0.04 2.98 2.45 2djrA12 TYR 13 HD2 -0.22 0.05 0.00 -0.04 7.15 6.94 2djrA12 TYR 13 HE2 -0.03 -0.01 -0.14 -0.04 6.85 6.63 2djrA12 PHE 14 H 0.20 0.81 -0.09 -0.55 8.34 8.70 2djrA12 PHE 14 HA 0.07 0.16 0.73 -0.75 4.62 4.83 2djrA12 PHE 14 HB2 0.14 -0.03 -0.08 -0.04 3.15 3.14 2djrA12 PHE 14 HB3 0.09 -0.08 -0.20 -0.04 3.06 2.83 2djrA12 PHE 14 HD2 -0.11 0.09 -0.40 -0.04 7.28 6.83 2djrA12 PHE 14 HE2 -0.17 -0.02 -0.08 -0.04 7.38 7.06 2djrA12 PHE 14 HZ 0.16 -0.03 -0.03 -0.04 7.32 7.38 2djrA12 HIS 15 H 0.14 0.53 0.23 -0.55 8.41 8.76 2djrA12 HIS 15 HA 0.16 0.12 0.90 -0.75 4.63 5.06 2djrA12 HIS 15 HB2 0.06 0.02 0.08 -0.04 3.26 3.38 2djrA12 HIS 15 HB3 0.07 0.00 -0.15 -0.04 3.20 3.08 2djrA12 HIS 15 HD2 0.04 0.03 -0.11 -0.04 6.97 6.89 2djrA12 HIS 15 HE1 0.05 -0.05 -0.14 -0.04 7.75 7.58 2djrA12 LEU 16 H 0.17 0.12 0.16 -0.55 8.37 8.28 2djrA12 LEU 16 HA 0.14 0.12 0.66 -0.75 4.35 4.52 2djrA12 LEU 16 HB2 0.01 -0.06 0.12 -0.04 1.64 1.67 2djrA12 LEU 16 HB3 0.03 0.29 0.16 -0.04 1.64 2.08 2djrA12 LEU 16 HG -0.09 -0.09 0.03 -0.04 1.64 1.44 2djrA12 LEU 16 HD13 -0.24 -0.02 -0.04 -0.04 0.93 0.59 2djrA12 LEU 16 HD23 0.14 0.05 -0.00 -0.04 0.89 1.04 2djrA12 ALA 17 H 0.12 0.23 0.32 -0.55 8.40 8.52 2djrA12 ALA 17 HA 0.22 0.16 0.76 -0.75 4.34 4.73 2djrA12 ALA 17 HB3 0.13 -0.00 0.10 -0.04 1.41 1.59 2djrA12 PRO 18 HA -0.02 0.05 0.46 -0.51 4.44 4.42 2djrA12 PRO 18 HB2 0.00 0.02 -0.05 -0.04 2.28 2.21 2djrA12 PRO 18 HB3 -0.00 0.04 0.10 -0.04 2.02 2.12 2djrA12 PRO 18 HG2 0.04 -0.01 0.05 -0.04 2.03 2.08 2djrA12 PRO 18 HG3 0.02 0.05 0.07 -0.04 2.03 2.13 2djrA12 PRO 18 HD2 0.11 0.06 0.24 -0.04 3.68 4.04 2djrA12 PRO 18 HD3 0.07 0.22 0.23 -0.04 3.65 4.13 2djrA12 ALA 19 H -0.09 0.19 0.20 -0.55 8.40 8.15 2djrA12 ALA 19 HA -0.11 0.13 0.91 -0.75 4.34 4.52 2djrA12 ALA 19 HB3 -0.81 -0.03 -0.01 -0.04 1.41 0.52 2djrA12 ARG 20 H 0.04 0.03 0.12 -0.55 8.46 8.10 2djrA12 ARG 20 HA -0.02 0.26 0.90 -0.75 4.34 4.72 2djrA12 ARG 20 HB2 0.04 -0.07 0.08 -0.04 1.90 1.91 2djrA12 ARG 20 HB3 0.02 0.06 -0.03 -0.04 1.80 1.80 2djrA12 ARG 20 HG2 -0.01 0.11 -0.09 -0.04 1.67 1.64 2djrA12 ARG 20 HG3 0.01 -0.03 -0.30 -0.04 1.67 1.31 2djrA12 ARG 20 HD2 0.00 0.01 -0.06 -0.04 3.22 3.13 2djrA12 ARG 20 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.14 2djrA12 ALA 21 H 0.10 0.05 0.14 -0.55 8.40 8.15 2djrA12 ALA 21 HA 0.05 0.09 0.38 -0.75 4.34 4.10 2djrA12 ALA 21 HB3 0.10 0.01 0.08 -0.04 1.41 1.56 2djrA12 GLY 22 H 0.19 -0.09 -0.36 -0.55 8.43 7.62 2djrA12 GLY 22 HA2 0.02 0.02 0.17 -0.51 4.01 3.70 2djrA12 GLY 22 HA3 0.07 0.22 0.78 -0.51 4.01 4.57 2djrA12 HIS 23 H -0.14 0.18 -0.07 -0.55 8.41 7.84 2djrA12 HIS 23 HA 0.06 0.03 0.43 -0.75 4.63 4.40 2djrA12 HIS 23 HB2 0.06 0.05 0.00 -0.04 3.26 3.33 2djrA12 HIS 23 HB3 0.04 0.22 -0.00 -0.04 3.20 3.42 2djrA12 HIS 23 HD2 0.02 -0.17 -0.28 -0.04 6.97 6.50 2djrA12 HIS 23 HE1 0.03 0.16 -0.05 -0.04 7.75 7.84 2djrA12 HIS 24 H 0.19 0.12 0.08 -0.55 8.41 8.26 2djrA12 HIS 24 HA -0.02 0.10 0.36 -0.75 4.63 4.31 2djrA12 HIS 24 HB2 0.03 0.03 0.13 -0.04 3.26 3.42 2djrA12 HIS 24 HB3 0.05 -0.03 -0.03 -0.04 3.20 3.14 2djrA12 HIS 24 HD2 -0.01 0.01 0.05 -0.04 6.97 6.97 2djrA12 HIS 24 HE1 -0.01 0.02 -0.01 -0.04 7.75 7.72 2djrA12 PRO 25 HA -0.06 0.24 0.47 -0.51 4.44 4.58 2djrA12 PRO 25 HB2 -0.14 0.02 0.09 -0.04 2.28 2.21 2djrA12 PRO 25 HB3 -0.14 0.03 0.16 -0.04 2.02 2.03 2djrA12 PRO 25 HG2 -0.45 0.02 -0.00 -0.04 2.03 1.56 2djrA12 PRO 25 HG3 -0.25 0.05 0.07 -0.04 2.03 1.87 2djrA12 PRO 25 HD2 -1.20 0.05 0.21 -0.04 3.68 2.69 2djrA12 PRO 25 HD3 -0.24 0.15 0.17 -0.04 3.65 3.69 2djrA12 ASN 26 H -0.07 0.00 -0.91 -0.55 8.53 7.01 2djrA12 ASN 26 HA 0.06 0.19 0.68 -0.75 4.76 4.93 2djrA12 ASN 26 HB2 0.10 -0.03 -0.02 -0.04 2.88 2.89 2djrA12 ASN 26 HB3 0.28 0.01 0.07 -0.04 2.79 3.12 2djrA12 ASN 26 HD21 -0.01 0.00 -0.06 -0.04 7.03 6.92 2djrA12 ASN 26 HD22 0.09 -0.02 -0.03 -0.04 7.74 7.74 2djrA12 GLN 27 H 0.14 0.23 -0.56 -0.55 8.47 7.74 2djrA12 GLN 27 HA 0.17 0.08 0.57 -0.75 4.36 4.43 2djrA12 GLN 27 HB2 0.27 0.18 0.03 -0.04 2.15 2.60 2djrA12 GLN 27 HB3 0.26 -0.04 0.07 -0.04 2.02 2.27 2djrA12 GLN 27 HG2 0.11 0.00 -0.05 -0.04 2.40 2.42 2djrA12 GLN 27 HG3 0.37 -0.03 -0.09 -0.04 2.39 2.60 2djrA12 GLN 27 HE21 0.03 0.01 -0.04 -0.04 6.97 6.93 2djrA12 GLN 27 HE22 0.10 -0.03 -0.02 -0.04 7.69 7.70 2djrA12 TYR 28 H 0.25 0.20 0.10 -0.55 8.29 8.29 2djrA12 TYR 28 HA 0.03 0.13 0.71 -0.75 4.56 4.67 2djrA12 TYR 28 HB2 0.03 -0.01 -0.08 -0.04 3.06 2.96 2djrA12 TYR 28 HB3 0.00 0.02 -0.17 -0.04 2.98 2.79 2djrA12 TYR 28 HD2 0.00 -0.12 -0.50 -0.04 7.15 6.50 2djrA12 TYR 28 HE2 -0.01 0.02 -0.07 -0.04 6.85 6.75 2djrA12 ALA 29 H 0.02 0.43 0.04 -0.55 8.40 8.35 2djrA12 ALA 29 HA 0.14 0.20 0.86 -0.75 4.34 4.79 2djrA12 ALA 29 HB3 0.07 0.00 -0.04 -0.04 1.41 1.40 2djrA12 THR 30 H -0.14 0.78 0.21 -0.55 8.28 8.58 2djrA12 THR 30 HA 0.01 0.13 0.71 -0.75 4.39 4.49 2djrA12 THR 30 HB -1.29 0.04 0.14 -0.04 4.32 3.17 2djrA12 THR 30 HG23 0.02 0.02 -0.17 -0.04 1.22 1.04 2djrA12 CYS 31 H 0.11 0.63 0.22 -0.55 8.50 8.91 2djrA12 CYS 31 HA -0.61 0.29 0.72 -0.75 4.58 4.23 2djrA12 CYS 31 HB2 0.11 0.25 0.27 -0.04 2.97 3.56 2djrA12 CYS 31 HB3 0.01 -0.58 0.36 -0.04 2.97 2.71 2djrA12 ARG 32 H -0.29 0.68 -0.02 -0.55 8.46 8.27 2djrA12 ARG 32 HA 0.01 0.16 0.49 -0.75 4.34 4.24 2djrA12 ARG 32 HB2 -0.07 0.01 -0.07 -0.04 1.90 1.72 2djrA12 ARG 32 HB3 -0.02 0.01 0.07 -0.04 1.80 1.83 2djrA12 ARG 32 HG2 0.12 -0.01 -0.12 -0.04 1.67 1.62 2djrA12 ARG 32 HG3 0.09 0.00 -0.27 -0.04 1.67 1.46 2djrA12 ARG 32 HD2 0.13 0.04 -0.31 -0.04 3.22 3.05 2djrA12 ARG 32 HD3 0.01 0.11 -0.20 -0.04 3.22 3.09 2djrA12 LEU 33 H -0.21 -0.03 -0.26 -0.55 8.37 7.32 2djrA12 LEU 33 HA -0.09 0.23 0.72 -0.75 4.35 4.45 2djrA12 LEU 33 HB2 -0.50 -0.10 0.14 -0.04 1.64 1.14 2djrA12 LEU 33 HB3 -0.58 0.03 -0.02 -0.04 1.64 1.03 2djrA12 LEU 33 HG -0.09 -0.00 -0.00 -0.04 1.64 1.51 2djrA12 LEU 33 HD13 -1.13 -0.01 0.03 -0.04 0.93 -0.23 2djrA12 LEU 33 HD23 -0.08 0.02 0.02 -0.04 0.89 0.81 2djrA12 CYS 34 H 0.03 -0.17 0.01 -0.55 8.50 7.83 2djrA12 CYS 34 HA 0.07 0.29 0.90 -0.75 4.58 5.09 2djrA12 CYS 34 HB2 0.10 0.06 0.00 -0.04 2.97 3.10 2djrA12 CYS 34 HB3 0.23 0.02 -0.06 -0.04 2.97 3.12 2djrA12 GLY 35 H 0.05 -0.22 0.15 -0.55 8.43 7.86 2djrA12 GLY 35 HA2 0.04 0.30 0.32 -0.51 4.01 4.16 2djrA12 GLY 35 HA3 0.04 0.22 0.90 -0.51 4.01 4.66 2djrA12 ARG 36 H 0.08 -0.14 0.19 -0.55 8.46 8.03 2djrA12 ARG 36 HA 0.03 0.18 0.72 -0.75 4.34 4.52 2djrA12 ARG 36 HB2 0.02 -0.10 0.12 -0.04 1.90 1.90 2djrA12 ARG 36 HB3 -0.05 0.11 -0.03 -0.04 1.80 1.78 2djrA12 ARG 36 HG2 0.08 0.01 -0.16 -0.04 1.67 1.56 2djrA12 ARG 36 HG3 0.16 0.00 -0.02 -0.04 1.67 1.77 2djrA12 ARG 36 HD2 0.07 0.02 -0.00 -0.04 3.22 3.26 2djrA12 ARG 36 HD3 0.03 -0.00 0.06 -0.04 3.22 3.27 2djrA12 GLN 37 H 0.03 0.16 0.18 -0.55 8.47 8.30 2djrA12 GLN 37 HA 0.08 0.23 0.72 -0.75 4.36 4.64 2djrA12 GLN 37 HB2 0.09 -0.01 0.14 -0.04 2.15 2.33 2djrA12 GLN 37 HB3 0.21 -0.02 -0.05 -0.04 2.02 2.12 2djrA12 GLN 37 HG2 -0.00 0.01 -0.01 -0.04 2.40 2.35 2djrA12 GLN 37 HG3 0.04 0.03 -0.09 -0.04 2.39 2.33 2djrA12 GLN 37 HE21 0.03 -0.04 -0.17 -0.04 6.97 6.75 2djrA12 GLN 37 HE22 0.03 0.28 0.25 -0.04 7.69 8.21 2djrA12 VAL 38 H 0.03 0.83 0.36 -0.55 8.24 8.91 2djrA12 VAL 38 HA -0.11 0.16 0.96 -0.75 4.13 4.40 2djrA12 VAL 38 HB -0.40 -0.04 0.10 -0.04 2.12 1.73 2djrA12 VAL 38 HG13 -0.29 0.02 -0.15 -0.04 0.97 0.50 2djrA12 VAL 38 HG23 -0.25 0.04 -0.21 -0.04 0.95 0.48 2djrA12 SER 39 H -0.28 0.20 0.12 -0.55 8.46 7.96 2djrA12 SER 39 HA -0.43 0.11 0.87 -0.75 4.49 4.29 2djrA12 SER 39 HB2 -0.83 0.09 0.16 -0.04 3.95 3.33 2djrA12 SER 39 HB3 -2.73 -0.03 0.05 -0.04 3.93 1.17 2djrA12 ARG 40 H -0.20 0.19 0.15 -0.55 8.46 8.05 2djrA12 ARG 40 HA -0.12 0.13 0.78 -0.75 4.34 4.37 2djrA12 ARG 40 HB2 -0.02 0.05 0.13 -0.04 1.90 2.02 2djrA12 ARG 40 HB3 -0.02 0.03 -0.05 -0.04 1.80 1.72 2djrA12 ARG 40 HG2 -0.07 -0.10 -0.04 -0.04 1.67 1.42 2djrA12 ARG 40 HG3 -0.13 -0.02 -0.21 -0.04 1.67 1.27 2djrA12 ARG 40 HD2 0.19 -0.05 -0.08 -0.04 3.22 3.23 2djrA12 ARG 40 HD3 0.14 0.09 -0.04 -0.04 3.22 3.36 2djrA12 GLY 41 H -0.08 0.03 0.13 -0.55 8.43 7.96 2djrA12 GLY 41 HA2 -0.04 -0.01 0.29 -0.51 4.01 3.75 2djrA12 GLY 41 HA3 -0.04 0.26 0.79 -0.51 4.01 4.51 2djrA12 PRO 42 HA 0.01 -0.01 0.44 -0.51 4.44 4.38 2djrA12 PRO 42 HB2 0.00 0.05 -0.02 -0.04 2.28 2.27 2djrA12 PRO 42 HB3 0.01 -0.00 0.10 -0.04 2.02 2.09 2djrA12 PRO 42 HG2 0.00 0.09 0.08 -0.04 2.03 2.16 2djrA12 PRO 42 HG3 0.01 0.02 0.08 -0.04 2.03 2.10 2djrA12 PRO 42 HD2 -0.01 0.16 0.22 -0.04 3.68 4.00 2djrA12 PRO 42 HD3 0.00 0.08 0.16 -0.04 3.65 3.86 2djrA12 GLY 43 H 0.01 0.06 0.14 -0.55 8.43 8.09 2djrA12 GLY 43 HA2 0.01 -0.03 0.38 -0.51 4.01 3.87 2djrA12 GLY 43 HA3 0.01 0.01 0.32 -0.51 4.01 3.84 2djrA12 VAL 44 H 0.02 0.08 0.01 -0.55 8.24 7.81 2djrA12 VAL 44 HA 0.01 0.24 0.89 -0.75 4.13 4.52 2djrA12 VAL 44 HB 0.02 -0.07 -0.06 -0.04 2.12 1.97 2djrA12 VAL 44 HG13 0.00 -0.02 -0.13 -0.04 0.97 0.78 2djrA12 VAL 44 HG23 -0.01 0.05 -0.57 -0.04 0.95 0.38 2djrA12 ASN 45 H 0.01 0.23 0.01 -0.55 8.53 8.24 2djrA12 ASN 45 HA 0.04 -0.00 0.41 -0.75 4.76 4.45 2djrA12 ASN 45 HB2 0.02 0.14 -0.38 -0.04 2.88 2.63 2djrA12 ASN 45 HB3 0.02 -0.00 -0.03 -0.04 2.79 2.74 2djrA12 ASN 45 HD21 0.05 0.11 0.15 -0.04 7.03 7.30 2djrA12 ASN 45 HD22 0.04 -0.02 -0.01 -0.04 7.74 7.71 2djrA12 VAL 46 H 0.04 0.23 0.01 -0.55 8.24 7.97 2djrA12 VAL 46 HA 0.02 0.09 0.49 -0.75 4.13 3.97 2djrA12 VAL 46 HB 0.01 0.22 -0.05 -0.04 2.12 2.26 2djrA12 VAL 46 HG13 0.02 -0.01 -0.22 -0.04 0.97 0.73 2djrA12 VAL 46 HG23 0.00 0.00 -0.01 -0.04 0.95 0.91 2djrA12 GLY 47 H 0.01 0.21 0.09 -0.55 8.43 8.19 2djrA12 GLY 47 HA2 0.02 0.06 0.33 -0.51 4.01 3.92 2djrA12 GLY 47 HA3 -0.01 0.08 0.32 -0.51 4.01 3.88 2djrA12 THR 48 H 0.00 0.02 -0.56 -0.55 8.28 7.19 2djrA12 THR 48 HA -0.07 0.16 0.76 -0.75 4.39 4.48 2djrA12 THR 48 HB 0.01 -0.02 0.07 -0.04 4.32 4.34 2djrA12 THR 48 HG23 0.04 0.02 -0.15 -0.04 1.22 1.09 2djrA12 THR 49 H 0.37 0.30 0.08 -0.55 8.28 8.47 2djrA12 THR 49 HA 0.06 0.07 0.32 -0.75 4.39 4.09 2djrA12 THR 49 HB 0.01 -0.17 0.15 -0.04 4.32 4.28 2djrA12 THR 49 HG23 -0.42 -0.04 -0.06 -0.04 1.22 0.66 2djrA12 ALA 50 H -0.06 0.17 0.15 -0.55 8.40 8.12 2djrA12 ALA 50 HA -0.04 0.11 0.33 -0.75 4.34 3.98 2djrA12 ALA 50 HB3 -0.15 0.04 0.03 -0.04 1.41 1.28 2djrA12 LEU 51 H -0.41 -0.05 -0.82 -0.55 8.37 6.54 2djrA12 LEU 51 HA -0.62 0.09 0.29 -0.75 4.35 3.35 2djrA12 LEU 51 HB2 -0.73 -0.11 -0.04 -0.04 1.64 0.72 2djrA12 LEU 51 HB3 -0.86 0.07 -0.16 -0.04 1.64 0.65 2djrA12 LEU 51 HG -1.05 -0.07 -0.13 -0.04 1.64 0.35 2djrA12 LEU 51 HD13 -1.95 -0.01 -0.23 -0.04 0.93 -1.30 2djrA12 LEU 51 HD23 -1.73 0.03 -0.16 -0.04 0.89 -1.02 2djrA12 TRP 52 H -0.19 0.24 -0.04 -0.55 7.97 7.43 2djrA12 TRP 52 HA 0.03 -0.04 0.34 -0.75 4.62 4.19 2djrA12 TRP 52 HB2 -0.04 0.11 -0.03 -0.04 3.23 3.24 2djrA12 TRP 52 HB3 -0.00 0.07 -0.03 -0.04 3.23 3.22 2djrA12 TRP 52 HD1 -0.05 -0.07 0.17 -0.04 7.22 7.22 2djrA12 TRP 52 HE1 0.02 0.55 0.35 -0.04 10.20 11.07 2djrA12 TRP 52 HE3 0.03 -0.02 0.02 -0.04 7.59 7.58 2djrA12 TRP 52 HZ2 0.07 -0.15 0.08 -0.04 7.44 7.39 2djrA12 TRP 52 HZ3 0.17 0.04 -0.01 -0.04 7.13 7.28 2djrA12 TRP 52 HH2 0.25 0.05 -0.01 -0.04 7.19 7.44 2djrA12 LYS 53 H 0.17 0.28 -0.42 -0.55 8.42 7.90 2djrA12 LYS 53 HA 0.09 0.01 0.25 -0.75 4.32 3.93 2djrA12 LYS 53 HB2 0.04 0.33 0.09 -0.04 1.87 2.29 2djrA12 LYS 53 HB3 0.05 -0.01 -0.05 -0.04 1.79 1.73 2djrA12 LYS 53 HG2 0.02 0.00 0.00 -0.04 1.46 1.45 2djrA12 LYS 53 HG3 0.04 -0.02 0.00 -0.04 1.46 1.44 2djrA12 LYS 53 HD2 0.11 -0.11 -0.14 -0.04 1.69 1.50 2djrA12 LYS 53 HD3 0.03 -0.00 -0.10 -0.04 1.68 1.57 2djrA12 LYS 53 HE2 0.02 -0.03 -0.04 -0.04 2.99 2.90 2djrA12 LYS 53 HE3 0.04 0.07 -0.06 -0.04 2.99 3.00 2djrA12 HIS 54 H 0.13 0.49 -0.26 -0.55 8.41 8.23 2djrA12 HIS 54 HA 0.03 0.05 0.50 -0.75 4.63 4.45 2djrA12 HIS 54 HB2 0.03 0.02 0.10 -0.04 3.26 3.37 2djrA12 HIS 54 HB3 0.18 0.11 0.16 -0.04 3.20 3.61 2djrA12 HIS 54 HD2 0.40 -0.00 -0.08 -0.04 6.97 7.24 2djrA12 HIS 54 HE1 0.01 0.02 -0.02 -0.04 7.75 7.73 2djrA12 LEU 55 H 0.19 0.50 0.01 -0.55 8.37 8.52 2djrA12 LEU 55 HA 0.14 -0.05 0.42 -0.75 4.35 4.11 2djrA12 LEU 55 HB2 0.12 0.10 0.15 -0.04 1.64 1.97 2djrA12 LEU 55 HB3 -0.08 -0.00 -0.03 -0.04 1.64 1.48 2djrA12 LEU 55 HG 0.19 0.06 -0.09 -0.04 1.64 1.76 2djrA12 LEU 55 HD13 -0.47 -0.00 -0.04 -0.04 0.93 0.37 2djrA12 LEU 55 HD23 -0.44 0.00 0.01 -0.04 0.89 0.42 2djrA12 LYS 56 H 0.12 0.86 -0.14 -0.55 8.42 8.71 2djrA12 LYS 56 HA 0.03 -0.01 0.35 -0.75 4.32 3.95 2djrA12 LYS 56 HB2 0.07 0.09 -0.09 -0.04 1.87 1.90 2djrA12 LYS 56 HB3 0.04 -0.01 0.03 -0.04 1.79 1.81 2djrA12 LYS 56 HG2 0.10 0.01 -0.08 -0.04 1.46 1.45 2djrA12 LYS 56 HG3 0.24 -0.09 -0.09 -0.04 1.46 1.48 2djrA12 LYS 56 HD2 0.21 -0.07 -0.33 -0.04 1.69 1.46 2djrA12 LYS 56 HD3 0.05 0.02 -0.10 -0.04 1.68 1.60 2djrA12 LYS 56 HE2 0.26 -0.13 -0.02 -0.04 2.99 3.05 2djrA12 LYS 56 HE3 -0.13 0.04 0.02 -0.04 2.99 2.88 2djrA12 SER 57 H -0.05 0.16 -0.76 -0.55 8.46 7.26 2djrA12 SER 57 HA -0.04 0.08 0.60 -0.75 4.49 4.38 2djrA12 SER 57 HB2 -0.01 0.19 0.17 -0.04 3.95 4.27 2djrA12 SER 57 HB3 -0.14 0.05 0.30 -0.04 3.93 4.09 2djrA12 MET 58 H -0.30 0.34 0.08 -0.55 8.47 8.04 2djrA12 MET 58 HA -0.18 0.23 0.94 -0.75 4.52 4.75 2djrA12 MET 58 HB2 -0.33 -0.01 0.07 -0.04 2.15 1.84 2djrA12 MET 58 HB3 -0.31 0.03 -0.05 -0.04 2.03 1.66 2djrA12 MET 58 HG2 -1.02 0.10 0.07 -0.04 2.63 1.74 2djrA12 MET 58 HG3 -1.46 0.01 -0.05 -0.04 2.56 1.02 2djrA12 MET 58 HE3 -0.06 0.01 -0.02 -0.04 2.10 1.99 2djrA12 HIS 59 H -0.33 0.19 0.24 -0.55 8.41 7.97 2djrA12 HIS 59 HA -0.10 0.10 0.76 -0.75 4.63 4.62 2djrA12 HIS 59 HB2 -0.20 0.03 0.29 -0.04 3.26 3.34 2djrA12 HIS 59 HB3 -0.20 -0.09 0.23 -0.04 3.20 3.10 2djrA12 HIS 59 HD2 -0.09 0.05 -0.03 -0.04 6.97 6.85 2djrA12 HIS 59 HE1 0.03 -0.11 -0.00 -0.04 7.75 7.62 2djrA12 ARG 60 H -0.06 0.16 -0.77 -0.55 8.46 7.23 2djrA12 ARG 60 HA 0.01 0.02 0.33 -0.75 4.34 3.95 2djrA12 ARG 60 HB2 -0.02 0.39 0.00 -0.04 1.90 2.23 2djrA12 ARG 60 HB3 -0.03 -0.02 -0.06 -0.04 1.80 1.66 2djrA12 ARG 60 HG2 -0.01 -0.06 -0.30 -0.04 1.67 1.26 2djrA12 ARG 60 HG3 0.00 -0.03 0.01 -0.04 1.67 1.61 2djrA12 ARG 60 HD2 -0.01 0.11 -0.01 -0.04 3.22 3.27 2djrA12 ARG 60 HD3 -0.02 -0.01 -0.06 -0.04 3.22 3.09 2djrA12 GLU 61 H -0.02 0.19 -0.29 -0.55 8.60 7.94 2djrA12 GLU 61 HA -0.01 0.10 0.42 -0.75 4.29 4.06 2djrA12 GLU 61 HB2 -0.01 0.01 0.05 -0.04 2.09 2.10 2djrA12 GLU 61 HB3 -0.00 0.03 -0.02 -0.04 1.99 1.95 2djrA12 GLU 61 HG2 -0.02 -0.02 -0.01 -0.04 2.34 2.25 2djrA12 GLU 61 HG3 -0.01 0.04 0.01 -0.04 2.34 2.34 2djrA12 GLU 62 H -0.00 0.11 -0.26 -0.55 8.60 7.90 2djrA12 GLU 62 HA -0.03 0.06 0.38 -0.75 4.29 3.95 2djrA12 GLU 62 HB2 -0.03 -0.01 0.12 -0.04 2.09 2.13 2djrA12 GLU 62 HB3 -0.07 0.16 0.18 -0.04 1.99 2.22 2djrA12 GLU 62 HG2 -0.28 -0.02 -0.03 -0.04 2.34 1.97 2djrA12 GLU 62 HG3 -0.14 -0.01 -0.27 -0.04 2.34 1.88 2djrA12 LEU 63 H -0.04 0.51 -0.26 -0.55 8.37 8.03 2djrA12 LEU 63 HA -0.10 0.03 0.42 -0.75 4.35 3.94 2djrA12 LEU 63 HB2 0.04 0.11 0.07 -0.04 1.64 1.83 2djrA12 LEU 63 HB3 0.13 -0.02 -0.05 -0.04 1.64 1.67 2djrA12 LEU 63 HG -0.04 0.23 -0.10 -0.04 1.64 1.69 2djrA12 LEU 63 HD13 0.22 -0.03 -0.22 -0.04 0.93 0.86 2djrA12 LEU 63 HD23 -0.07 -0.03 -0.08 -0.04 0.89 0.68 2djrA12 GLU 64 H 0.01 0.52 -0.05 -0.55 8.60 8.54 2djrA12 GLU 64 HA 0.02 0.00 0.31 -0.75 4.29 3.87 2djrA12 GLU 64 HB2 0.00 0.04 0.14 -0.04 2.09 2.22 2djrA12 GLU 64 HB3 0.01 -0.03 -0.01 -0.04 1.99 1.92 2djrA12 GLU 64 HG2 0.01 -0.05 0.01 -0.04 2.34 2.27 2djrA12 GLU 64 HG3 0.01 0.27 0.09 -0.04 2.34 2.66 2djrA12 LYS 65 H -0.01 0.46 -0.38 -0.55 8.42 7.94 2djrA12 LYS 65 HA 0.01 0.04 0.47 -0.75 4.32 4.09 2djrA12 LYS 65 HB2 -0.00 0.07 0.09 -0.04 1.87 1.99 2djrA12 LYS 65 HB3 -0.01 -0.01 0.10 -0.04 1.79 1.83 2djrA12 LYS 65 HG2 0.01 -0.02 0.02 -0.04 1.46 1.42 2djrA12 LYS 65 HG3 0.00 -0.05 -0.03 -0.04 1.46 1.34 2djrA12 LYS 65 HD2 0.01 0.10 -0.53 -0.04 1.69 1.22 2djrA12 LYS 65 HD3 0.01 -0.04 -0.08 -0.04 1.68 1.53 2djrA12 LYS 65 HE2 0.00 -0.00 -0.05 -0.04 2.99 2.90 2djrA12 LYS 65 HE3 0.01 -0.00 -0.08 -0.04 2.99 2.87 2djrA12 SER 66 H -0.03 0.58 -0.00 -0.55 8.46 8.47 2djrA12 SER 66 HA 0.00 -0.04 0.34 -0.75 4.49 4.04 2djrA12 SER 66 HB2 -0.13 -0.09 -0.02 -0.04 3.95 3.67 2djrA12 SER 66 HB3 -0.08 0.02 0.15 -0.04 3.93 3.98 2djrA12 GLY 67 H 0.02 0.47 -0.45 -0.55 8.43 7.93 2djrA12 GLY 67 HA2 0.07 0.05 0.24 -0.51 4.01 3.85 2djrA12 GLY 67 HA3 0.07 0.14 0.68 -0.51 4.01 4.40 2djrA12 HIS 68 H 0.17 0.28 0.00 -0.55 8.41 8.32 2djrA12 HIS 68 HA 0.12 0.15 0.62 -0.75 4.63 4.77 2djrA12 HIS 68 HB2 0.22 0.02 0.10 -0.04 3.26 3.57 2djrA12 HIS 68 HB3 0.26 -0.06 0.20 -0.04 3.20 3.56 2djrA12 HIS 68 HD2 0.61 -0.07 -0.06 -0.04 6.97 7.40 2djrA12 HIS 68 HE1 0.15 0.03 -0.08 -0.04 7.75 7.81 2djrA12 GLY 69 H 0.11 0.28 -0.69 -0.55 8.43 7.59 2djrA12 GLY 69 HA2 0.03 0.05 0.25 -0.51 4.01 3.83 2djrA12 GLY 69 HA3 0.02 0.05 0.26 -0.51 4.01 3.83 2djrA12 GLN 70 H -0.01 0.12 0.05 -0.55 8.47 8.09 2djrA12 GLN 70 HA -0.03 0.16 0.49 -0.75 4.36 4.23 2djrA12 GLN 70 HB2 -0.03 -0.01 0.20 -0.04 2.15 2.27 2djrA12 GLN 70 HB3 -0.03 0.05 0.15 -0.04 2.02 2.15 2djrA12 GLN 70 HG2 -0.01 -0.04 0.05 -0.04 2.40 2.37 2djrA12 GLN 70 HG3 -0.01 0.01 0.04 -0.04 2.39 2.39 2djrA12 GLN 70 HE21 0.01 -0.18 -0.32 -0.04 6.97 6.43 2djrA12 GLN 70 HE22 0.01 0.08 -0.19 -0.04 7.69 7.55 2djrA12 SER 71 H -0.08 0.70 -0.19 -0.55 8.46 8.34 2djrA12 SER 71 HA -0.23 0.07 0.47 -0.75 4.49 4.05 2djrA12 SER 71 HB2 -0.86 -0.10 0.18 -0.04 3.95 3.13 2djrA12 SER 71 HB3 -0.33 0.07 0.05 -0.04 3.93 3.68 2djrA12 GLY 72 H -0.11 0.41 -0.85 -0.55 8.43 7.33 2djrA12 GLY 72 HA2 -0.11 0.02 0.28 -0.51 4.01 3.69 2djrA12 GLY 72 HA3 -0.10 0.09 0.35 -0.51 4.01 3.84 2djrA12 PRO 73 HA -0.03 -0.01 0.47 -0.51 4.44 4.36 2djrA12 PRO 73 HB2 -0.02 0.13 -0.01 -0.04 2.28 2.34 2djrA12 PRO 73 HB3 -0.03 -0.01 0.10 -0.04 2.02 2.04 2djrA12 PRO 73 HG2 -0.03 0.06 0.07 -0.04 2.03 2.09 2djrA12 PRO 73 HG3 -0.03 0.02 0.06 -0.04 2.03 2.03 2djrA12 PRO 73 HD2 -0.06 0.10 0.15 -0.04 3.68 3.84 2djrA12 PRO 73 HD3 -0.06 0.10 0.11 -0.04 3.65 3.76 2djrA12 SER 74 H -0.02 0.05 0.18 -0.55 8.46 8.12 2djrA12 SER 74 HA -0.01 0.04 0.33 -0.75 4.49 4.09 2djrA12 SER 74 HB2 -0.01 0.02 0.13 -0.04 3.95 4.05 2djrA12 SER 74 HB3 -0.01 -0.04 0.10 -0.04 3.93 3.94 2djrA12 SER 75 H -0.01 0.23 0.22 -0.55 8.46 8.34 2djrA12 SER 75 HA -0.01 0.06 0.49 -0.75 4.49 4.28 2djrA12 SER 75 HB2 -0.01 0.03 -0.10 -0.04 3.95 3.83 2djrA12 SER 75 HB3 -0.01 -0.11 0.08 -0.04 3.93 3.85 2djrA12 GLY 76 H -0.01 0.16 0.05 -0.55 8.43 8.09 2djrA12 GLY 76 HA2 -0.01 0.07 0.17 -0.51 4.01 3.73 2djrA12 GLY 76 HA3 -0.01 0.26 0.76 -0.51 4.01 4.52