============================================================================= 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 1.354 -3.923 8.647 -99.200 -91.000 TRP6 11 1.020 -0.716 -3.901 7.515 -99.200 -91.000 TYR 13 0.840 4.413 5.917 8.187 -99.200 -91.000 PHE 14 1.000 0.056 2.047 3.883 -99.200 -91.000 HIS 15 0.900 -7.949 1.814 8.388 -99.200 -91.000 HIS 23 0.900 -12.071 -12.885 -0.099 -99.200 -91.000 HIS 24 0.900 -9.117 -12.991 4.042 -99.200 -91.000 TYR 28 0.840 -7.822 -4.702 -1.817 -99.200 -91.000 TRP 52 1.040 8.176 -0.613 4.596 -99.200 -91.000 TRP6 52 1.020 8.956 1.284 5.761 -99.200 -91.000 HIS 54 0.900 0.345 4.556 -1.336 -99.200 -91.000 HIS 59 0.900 2.129 8.816 1.885 -99.200 -91.000 HIS 68 0.900 10.412 5.178 9.071 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2djrA15 GLY 1 HA2 0.03 -0.16 0.25 -0.51 4.01 3.62 2djrA15 GLY 1 HA3 0.03 0.00 0.14 -0.51 4.01 3.67 2djrA15 SER 2 H 0.02 -0.05 0.13 -0.55 8.46 8.02 2djrA15 SER 2 HA 0.01 0.26 0.97 -0.75 4.49 4.99 2djrA15 SER 2 HB2 0.00 0.04 -0.01 -0.04 3.95 3.94 2djrA15 SER 2 HB3 0.00 -0.13 0.15 -0.04 3.93 3.91 2djrA15 SER 3 H 0.02 -0.02 0.17 -0.55 8.46 8.09 2djrA15 SER 3 HA 0.03 0.18 0.52 -0.75 4.49 4.46 2djrA15 SER 3 HB2 0.04 -0.01 0.09 -0.04 3.95 4.04 2djrA15 SER 3 HB3 0.03 0.04 0.10 -0.04 3.93 4.06 2djrA15 GLY 4 H 0.04 0.15 0.07 -0.55 8.43 8.14 2djrA15 GLY 4 HA2 0.03 0.18 0.42 -0.51 4.01 4.13 2djrA15 GLY 4 HA3 0.03 0.05 0.38 -0.51 4.01 3.96 2djrA15 SER 5 H 0.06 0.70 -0.33 -0.55 8.46 8.35 2djrA15 SER 5 HA 0.08 0.20 0.86 -0.75 4.49 4.88 2djrA15 SER 5 HB2 0.14 0.00 -0.18 -0.04 3.95 3.87 2djrA15 SER 5 HB3 0.14 -0.02 0.14 -0.04 3.93 4.14 2djrA15 SER 6 H 0.05 0.26 -0.09 -0.55 8.46 8.14 2djrA15 SER 6 HA 0.05 0.14 0.49 -0.75 4.49 4.41 2djrA15 SER 6 HB2 0.02 0.03 0.04 -0.04 3.95 4.00 2djrA15 SER 6 HB3 0.01 0.04 0.15 -0.04 3.93 4.08 2djrA15 GLY 7 H 0.12 0.50 -0.38 -0.55 8.43 8.12 2djrA15 GLY 7 HA2 0.14 0.06 0.28 -0.51 4.01 3.98 2djrA15 GLY 7 HA3 0.13 0.22 0.70 -0.51 4.01 4.55 2djrA15 SER 8 H 0.19 0.29 0.11 -0.55 8.46 8.50 2djrA15 SER 8 HA 0.33 0.06 0.55 -0.75 4.49 4.67 2djrA15 SER 8 HB2 0.46 -0.00 0.18 -0.04 3.95 4.55 2djrA15 SER 8 HB3 0.23 0.04 0.16 -0.04 3.93 4.33 2djrA15 GLU 9 H 0.40 0.41 -0.79 -0.55 8.60 8.07 2djrA15 GLU 9 HA 0.20 0.24 0.70 -0.75 4.29 4.68 2djrA15 GLU 9 HB2 0.29 -0.00 -0.05 -0.04 2.09 2.29 2djrA15 GLU 9 HB3 0.54 0.03 -0.05 -0.04 1.99 2.47 2djrA15 GLU 9 HG2 0.27 -0.00 -0.05 -0.04 2.34 2.52 2djrA15 GLU 9 HG3 0.17 0.03 0.03 -0.04 2.34 2.53 2djrA15 ALA 10 H -0.03 0.22 0.07 -0.55 8.40 8.12 2djrA15 ALA 10 HA -0.56 0.13 0.31 -0.75 4.34 3.47 2djrA15 ALA 10 HB3 -1.68 0.02 0.00 -0.04 1.41 -0.30 2djrA15 TRP 11 H 0.08 0.07 -0.74 -0.55 7.97 6.84 2djrA15 TRP 11 HA 0.09 -0.01 0.24 -0.75 4.62 4.19 2djrA15 TRP 11 HB2 0.02 0.17 -0.06 -0.04 3.23 3.32 2djrA15 TRP 11 HB3 0.03 0.09 -0.05 -0.04 3.23 3.26 2djrA15 TRP 11 HD1 0.03 0.01 0.01 -0.04 7.22 7.23 2djrA15 TRP 11 HE1 -0.00 -0.00 -0.03 -0.04 10.20 10.12 2djrA15 TRP 11 HE3 0.08 0.13 -0.12 -0.04 7.59 7.63 2djrA15 TRP 11 HZ2 -0.04 0.02 -0.06 -0.04 7.44 7.32 2djrA15 TRP 11 HZ3 0.01 -0.08 -0.21 -0.04 7.13 6.81 2djrA15 TRP 11 HH2 -0.06 0.01 -0.12 -0.04 7.19 6.98 2djrA15 GLU 12 H 0.14 0.53 -0.49 -0.55 8.60 8.22 2djrA15 GLU 12 HA -0.01 0.07 0.39 -0.75 4.29 3.99 2djrA15 GLU 12 HB2 -0.38 0.02 0.03 -0.04 2.09 1.72 2djrA15 GLU 12 HB3 -0.32 -0.02 0.08 -0.04 1.99 1.69 2djrA15 GLU 12 HG2 -0.00 -0.03 0.07 -0.04 2.34 2.34 2djrA15 GLU 12 HG3 0.07 0.12 0.16 -0.04 2.34 2.65 2djrA15 TYR 13 H 0.17 0.57 -0.48 -0.55 8.29 7.99 2djrA15 TYR 13 HA -0.20 0.21 0.79 -0.75 4.56 4.61 2djrA15 TYR 13 HB2 -0.28 0.05 0.07 -0.04 3.06 2.86 2djrA15 TYR 13 HB3 -0.49 -0.13 0.16 -0.04 2.98 2.48 2djrA15 TYR 13 HD2 -0.24 0.05 -0.00 -0.04 7.15 6.92 2djrA15 TYR 13 HE2 -0.06 0.00 -0.11 -0.04 6.85 6.64 2djrA15 PHE 14 H 0.21 0.73 -0.25 -0.55 8.34 8.48 2djrA15 PHE 14 HA 0.05 0.11 0.69 -0.75 4.62 4.71 2djrA15 PHE 14 HB2 -0.01 -0.03 -0.12 -0.04 3.15 2.94 2djrA15 PHE 14 HB3 0.02 -0.10 -0.22 -0.04 3.06 2.71 2djrA15 PHE 14 HD2 -0.14 0.11 -0.39 -0.04 7.28 6.82 2djrA15 PHE 14 HE2 -0.22 0.01 -0.07 -0.04 7.38 7.06 2djrA15 PHE 14 HZ 0.17 0.00 -0.00 -0.04 7.32 7.45 2djrA15 HIS 15 H 0.14 0.45 0.18 -0.55 8.41 8.65 2djrA15 HIS 15 HA 0.20 0.12 0.83 -0.75 4.63 5.02 2djrA15 HIS 15 HB2 0.06 0.03 0.07 -0.04 3.26 3.37 2djrA15 HIS 15 HB3 0.08 0.03 -0.20 -0.04 3.20 3.06 2djrA15 HIS 15 HD2 0.03 0.04 -0.12 -0.04 6.97 6.87 2djrA15 HIS 15 HE1 0.04 -0.04 -0.14 -0.04 7.75 7.56 2djrA15 LEU 16 H 0.17 0.16 0.14 -0.55 8.37 8.30 2djrA15 LEU 16 HA 0.14 0.10 0.64 -0.75 4.35 4.47 2djrA15 LEU 16 HB2 -0.01 0.02 0.14 -0.04 1.64 1.75 2djrA15 LEU 16 HB3 0.03 0.01 0.04 -0.04 1.64 1.68 2djrA15 LEU 16 HG -0.16 -0.03 0.02 -0.04 1.64 1.43 2djrA15 LEU 16 HD13 -0.21 0.01 0.00 -0.04 0.93 0.70 2djrA15 LEU 16 HD23 0.25 -0.02 -0.11 -0.04 0.89 0.97 2djrA15 ALA 17 H 0.08 0.21 0.32 -0.55 8.40 8.47 2djrA15 ALA 17 HA 0.21 0.20 0.74 -0.75 4.34 4.74 2djrA15 ALA 17 HB3 0.07 -0.00 0.09 -0.04 1.41 1.53 2djrA15 PRO 18 HA 0.01 0.03 0.43 -0.51 4.44 4.40 2djrA15 PRO 18 HB2 0.01 0.10 -0.06 -0.04 2.28 2.29 2djrA15 PRO 18 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 2djrA15 PRO 18 HG2 0.03 0.02 -0.02 -0.04 2.03 2.02 2djrA15 PRO 18 HG3 0.02 0.07 0.05 -0.04 2.03 2.12 2djrA15 PRO 18 HD2 0.09 0.07 0.21 -0.04 3.68 4.01 2djrA15 PRO 18 HD3 0.07 0.22 0.22 -0.04 3.65 4.11 2djrA15 ALA 19 H 0.01 0.12 0.13 -0.55 8.40 8.11 2djrA15 ALA 19 HA 0.02 0.02 0.47 -0.75 4.34 4.09 2djrA15 ALA 19 HB3 0.02 0.06 0.02 -0.04 1.41 1.47 2djrA15 ARG 20 H 0.02 0.03 0.25 -0.55 8.46 8.21 2djrA15 ARG 20 HA 0.01 0.24 0.85 -0.75 4.34 4.69 2djrA15 ARG 20 HB2 0.01 0.01 0.05 -0.04 1.90 1.93 2djrA15 ARG 20 HB3 0.01 0.04 -0.13 -0.04 1.80 1.68 2djrA15 ARG 20 HG2 0.01 -0.07 -0.05 -0.04 1.67 1.52 2djrA15 ARG 20 HG3 0.00 0.00 -0.05 -0.04 1.67 1.58 2djrA15 ARG 20 HD2 0.02 0.04 -0.06 -0.04 3.22 3.17 2djrA15 ARG 20 HD3 0.01 0.00 0.16 -0.04 3.22 3.36 2djrA15 ALA 21 H 0.02 -0.13 0.15 -0.55 8.40 7.89 2djrA15 ALA 21 HA 0.02 0.25 0.83 -0.75 4.34 4.68 2djrA15 ALA 21 HB3 0.03 -0.00 0.07 -0.04 1.41 1.46 2djrA15 GLY 22 H 0.06 0.03 -0.01 -0.55 8.43 7.95 2djrA15 GLY 22 HA2 0.03 0.07 0.21 -0.51 4.01 3.82 2djrA15 GLY 22 HA3 0.03 0.16 0.55 -0.51 4.01 4.24 2djrA15 HIS 23 H 0.14 0.06 0.01 -0.55 8.41 8.08 2djrA15 HIS 23 HA 0.08 0.00 0.38 -0.75 4.63 4.34 2djrA15 HIS 23 HB2 0.07 -0.04 0.12 -0.04 3.26 3.37 2djrA15 HIS 23 HB3 0.09 0.06 0.02 -0.04 3.20 3.33 2djrA15 HIS 23 HD2 0.08 -0.01 0.01 -0.04 6.97 7.00 2djrA15 HIS 23 HE1 0.03 0.01 0.01 -0.04 7.75 7.75 2djrA15 HIS 24 H 0.47 0.02 0.17 -0.55 8.41 8.53 2djrA15 HIS 24 HA 0.09 0.05 0.37 -0.75 4.63 4.38 2djrA15 HIS 24 HB2 0.08 0.01 0.14 -0.04 3.26 3.44 2djrA15 HIS 24 HB3 0.16 -0.07 0.17 -0.04 3.20 3.41 2djrA15 HIS 24 HD2 0.04 -0.09 -0.04 -0.04 6.97 6.84 2djrA15 HIS 24 HE1 -0.05 -0.06 -0.12 -0.04 7.75 7.48 2djrA15 PRO 25 HA -0.11 0.08 0.43 -0.51 4.44 4.32 2djrA15 PRO 25 HB2 -0.06 0.01 0.05 -0.04 2.28 2.24 2djrA15 PRO 25 HB3 -0.03 -0.03 0.15 -0.04 2.02 2.07 2djrA15 PRO 25 HG2 -0.01 0.04 0.00 -0.04 2.03 2.02 2djrA15 PRO 25 HG3 0.01 0.04 0.08 -0.04 2.03 2.11 2djrA15 PRO 25 HD2 0.13 0.08 0.21 -0.04 3.68 4.05 2djrA15 PRO 25 HD3 0.05 0.14 0.18 -0.04 3.65 3.98 2djrA15 ASN 26 H -0.08 0.21 0.15 -0.55 8.53 8.27 2djrA15 ASN 26 HA -0.02 -0.02 0.31 -0.75 4.76 4.28 2djrA15 ASN 26 HB2 -0.08 0.29 0.05 -0.04 2.88 3.09 2djrA15 ASN 26 HB3 0.00 -0.05 0.15 -0.04 2.79 2.86 2djrA15 ASN 26 HD21 -0.02 0.00 -0.03 -0.04 7.03 6.95 2djrA15 ASN 26 HD22 -0.06 0.00 -0.05 -0.04 7.74 7.59 2djrA15 GLN 27 H -0.05 0.04 -0.03 -0.55 8.47 7.89 2djrA15 GLN 27 HA -0.05 0.19 0.69 -0.75 4.36 4.43 2djrA15 GLN 27 HB2 0.16 -0.04 -0.03 -0.04 2.15 2.20 2djrA15 GLN 27 HB3 -0.10 0.21 -0.08 -0.04 2.02 2.01 2djrA15 GLN 27 HG2 0.02 -0.01 0.07 -0.04 2.40 2.44 2djrA15 GLN 27 HG3 0.25 -0.04 -0.01 -0.04 2.39 2.55 2djrA15 GLN 27 HE21 0.01 0.34 -0.05 -0.04 6.97 7.23 2djrA15 GLN 27 HE22 0.07 -0.17 0.00 -0.04 7.69 7.55 2djrA15 TYR 28 H 0.15 0.08 0.12 -0.55 8.29 8.10 2djrA15 TYR 28 HA -0.02 0.15 0.73 -0.75 4.56 4.67 2djrA15 TYR 28 HB2 -0.02 -0.02 -0.06 -0.04 3.06 2.92 2djrA15 TYR 28 HB3 -0.03 0.03 -0.18 -0.04 2.98 2.76 2djrA15 TYR 28 HD2 -0.04 -0.12 -0.44 -0.04 7.15 6.51 2djrA15 TYR 28 HE2 -0.03 0.01 -0.08 -0.04 6.85 6.71 2djrA15 ALA 29 H 0.01 0.62 0.13 -0.55 8.40 8.61 2djrA15 ALA 29 HA 0.16 0.13 0.78 -0.75 4.34 4.65 2djrA15 ALA 29 HB3 -0.04 0.03 -0.02 -0.04 1.41 1.34 2djrA15 THR 30 H -0.09 0.67 0.16 -0.55 8.28 8.46 2djrA15 THR 30 HA -0.03 0.16 0.72 -0.75 4.39 4.49 2djrA15 THR 30 HB -1.44 0.03 0.16 -0.04 4.32 3.03 2djrA15 THR 30 HG23 -0.02 0.01 -0.15 -0.04 1.22 1.02 2djrA15 CYS 31 H 0.06 0.69 0.19 -0.55 8.50 8.90 2djrA15 CYS 31 HA -0.86 0.25 0.69 -0.75 4.58 3.91 2djrA15 CYS 31 HB2 -0.04 0.23 0.27 -0.04 2.97 3.39 2djrA15 CYS 31 HB3 -0.06 -0.58 0.37 -0.04 2.97 2.66 2djrA15 ARG 32 H -0.33 0.57 -0.18 -0.55 8.46 7.96 2djrA15 ARG 32 HA 0.00 0.14 0.42 -0.75 4.34 4.16 2djrA15 ARG 32 HB2 -0.09 0.01 -0.08 -0.04 1.90 1.70 2djrA15 ARG 32 HB3 -0.02 0.02 0.08 -0.04 1.80 1.83 2djrA15 ARG 32 HG2 0.17 -0.00 -0.16 -0.04 1.67 1.63 2djrA15 ARG 32 HG3 0.08 -0.12 -0.34 -0.04 1.67 1.25 2djrA15 ARG 32 HD2 0.14 0.03 -0.23 -0.04 3.22 3.11 2djrA15 ARG 32 HD3 0.02 0.16 -0.15 -0.04 3.22 3.20 2djrA15 LEU 33 H -0.24 -0.08 -0.46 -0.55 8.37 7.04 2djrA15 LEU 33 HA -0.11 0.24 0.77 -0.75 4.35 4.50 2djrA15 LEU 33 HB2 -0.54 -0.10 0.13 -0.04 1.64 1.09 2djrA15 LEU 33 HB3 -0.62 0.03 -0.02 -0.04 1.64 1.00 2djrA15 LEU 33 HG -0.10 -0.01 -0.03 -0.04 1.64 1.46 2djrA15 LEU 33 HD13 -0.92 -0.02 0.04 -0.04 0.93 -0.01 2djrA15 LEU 33 HD23 -0.06 0.03 0.01 -0.04 0.89 0.84 2djrA15 CYS 34 H 0.02 -0.19 0.04 -0.55 8.50 7.81 2djrA15 CYS 34 HA 0.07 0.29 0.90 -0.75 4.58 5.09 2djrA15 CYS 34 HB2 0.09 0.06 0.03 -0.04 2.97 3.11 2djrA15 CYS 34 HB3 0.22 0.03 -0.08 -0.04 2.97 3.11 2djrA15 GLY 35 H 0.02 -0.21 0.19 -0.55 8.43 7.88 2djrA15 GLY 35 HA2 0.01 0.25 0.30 -0.51 4.01 4.06 2djrA15 GLY 35 HA3 0.03 0.22 0.87 -0.51 4.01 4.62 2djrA15 ARG 36 H 0.05 -0.13 0.16 -0.55 8.46 7.99 2djrA15 ARG 36 HA 0.02 0.16 0.58 -0.75 4.34 4.33 2djrA15 ARG 36 HB2 -0.00 -0.10 0.13 -0.04 1.90 1.88 2djrA15 ARG 36 HB3 -0.17 0.08 -0.08 -0.04 1.80 1.59 2djrA15 ARG 36 HG2 0.09 0.03 -0.09 -0.04 1.67 1.65 2djrA15 ARG 36 HG3 0.27 0.01 -0.01 -0.04 1.67 1.89 2djrA15 ARG 36 HD2 0.03 -0.01 0.04 -0.04 3.22 3.25 2djrA15 ARG 36 HD3 0.06 0.03 -0.01 -0.04 3.22 3.26 2djrA15 GLN 37 H 0.00 0.16 0.18 -0.55 8.47 8.26 2djrA15 GLN 37 HA 0.04 0.26 0.72 -0.75 4.36 4.63 2djrA15 GLN 37 HB2 0.04 -0.01 0.18 -0.04 2.15 2.31 2djrA15 GLN 37 HB3 0.11 -0.03 -0.05 -0.04 2.02 2.01 2djrA15 GLN 37 HG2 -0.00 0.04 -0.09 -0.04 2.40 2.31 2djrA15 GLN 37 HG3 -0.01 0.03 0.07 -0.04 2.39 2.45 2djrA15 GLN 37 HE21 -0.02 0.06 -0.02 -0.04 6.97 6.94 2djrA15 GLN 37 HE22 -0.07 -0.01 -0.02 -0.04 7.69 7.55 2djrA15 VAL 38 H 0.02 0.83 0.36 -0.55 8.24 8.90 2djrA15 VAL 38 HA -0.08 0.19 0.93 -0.75 4.13 4.41 2djrA15 VAL 38 HB -0.40 -0.06 0.06 -0.04 2.12 1.68 2djrA15 VAL 38 HG13 -0.28 0.00 -0.28 -0.04 0.97 0.37 2djrA15 VAL 38 HG23 -0.23 0.01 -0.22 -0.04 0.95 0.47 2djrA15 SER 39 H -0.14 0.26 0.09 -0.55 8.46 8.12 2djrA15 SER 39 HA -0.39 0.05 0.89 -0.75 4.49 4.30 2djrA15 SER 39 HB2 -0.70 0.07 0.00 -0.04 3.95 3.28 2djrA15 SER 39 HB3 -1.73 -0.00 0.02 -0.04 3.93 2.18 2djrA15 ARG 40 H -0.20 0.16 0.07 -0.55 8.46 7.94 2djrA15 ARG 40 HA -0.16 -0.07 0.31 -0.75 4.34 3.66 2djrA15 ARG 40 HB2 -0.05 -0.01 0.15 -0.04 1.90 1.95 2djrA15 ARG 40 HB3 -0.05 0.01 0.00 -0.04 1.80 1.72 2djrA15 ARG 40 HG2 -0.20 -0.12 -0.01 -0.04 1.67 1.30 2djrA15 ARG 40 HG3 -0.09 0.01 0.04 -0.04 1.67 1.59 2djrA15 ARG 40 HD2 0.11 0.02 -0.03 -0.04 3.22 3.28 2djrA15 ARG 40 HD3 0.37 -0.05 -0.05 -0.04 3.22 3.45 2djrA15 GLY 41 H -0.10 0.08 -0.04 -0.55 8.43 7.83 2djrA15 GLY 41 HA2 -0.08 0.04 0.23 -0.51 4.01 3.69 2djrA15 GLY 41 HA3 -0.07 0.24 0.75 -0.51 4.01 4.42 2djrA15 PRO 42 HA -0.01 0.10 0.45 -0.51 4.44 4.48 2djrA15 PRO 42 HB2 -0.00 0.05 0.00 -0.04 2.28 2.29 2djrA15 PRO 42 HB3 -0.01 0.05 0.10 -0.04 2.02 2.12 2djrA15 PRO 42 HG2 -0.01 -0.04 0.15 -0.04 2.03 2.09 2djrA15 PRO 42 HG3 -0.01 0.08 0.09 -0.04 2.03 2.16 2djrA15 PRO 42 HD2 -0.03 0.19 0.21 -0.04 3.68 4.01 2djrA15 PRO 42 HD3 -0.03 0.13 0.16 -0.04 3.65 3.88 2djrA15 GLY 43 H -0.01 0.18 -0.05 -0.55 8.43 8.00 2djrA15 GLY 43 HA2 -0.00 0.10 0.64 -0.51 4.01 4.24 2djrA15 GLY 43 HA3 -0.01 0.06 0.34 -0.51 4.01 3.89 2djrA15 VAL 44 H -0.00 0.35 -0.05 -0.55 8.24 7.99 2djrA15 VAL 44 HA -0.01 0.24 0.81 -0.75 4.13 4.42 2djrA15 VAL 44 HB -0.02 -0.18 0.05 -0.04 2.12 1.93 2djrA15 VAL 44 HG13 -0.04 0.03 -0.65 -0.04 0.97 0.27 2djrA15 VAL 44 HG23 0.02 0.07 -0.18 -0.04 0.95 0.82 2djrA15 ASN 45 H 0.01 0.09 0.04 -0.55 8.53 8.13 2djrA15 ASN 45 HA 0.03 0.16 0.69 -0.75 4.76 4.89 2djrA15 ASN 45 HB2 0.01 0.03 0.19 -0.04 2.88 3.06 2djrA15 ASN 45 HB3 0.02 0.07 0.22 -0.04 2.79 3.05 2djrA15 ASN 45 HD21 0.02 0.01 0.12 -0.04 7.03 7.14 2djrA15 ASN 45 HD22 0.03 0.04 0.01 -0.04 7.74 7.77 2djrA15 VAL 46 H 0.01 0.23 -0.70 -0.55 8.24 7.23 2djrA15 VAL 46 HA 0.00 0.25 0.82 -0.75 4.13 4.45 2djrA15 VAL 46 HB -0.01 0.07 0.05 -0.04 2.12 2.19 2djrA15 VAL 46 HG13 -0.00 0.03 -0.23 -0.04 0.97 0.72 2djrA15 VAL 46 HG23 -0.00 -0.01 -0.17 -0.04 0.95 0.73 2djrA15 GLY 47 H 0.01 0.07 -0.16 -0.55 8.43 7.81 2djrA15 GLY 47 HA2 0.00 -0.03 0.26 -0.51 4.01 3.74 2djrA15 GLY 47 HA3 -0.02 0.33 0.85 -0.51 4.01 4.65 2djrA15 THR 48 H -0.01 0.20 -0.28 -0.55 8.28 7.63 2djrA15 THR 48 HA -0.05 0.13 0.67 -0.75 4.39 4.39 2djrA15 THR 48 HB 0.00 -0.01 0.07 -0.04 4.32 4.33 2djrA15 THR 48 HG23 0.04 0.00 -0.15 -0.04 1.22 1.07 2djrA15 THR 49 H 0.29 0.28 0.11 -0.55 8.28 8.41 2djrA15 THR 49 HA 0.02 0.14 0.39 -0.75 4.39 4.18 2djrA15 THR 49 HB 0.04 -0.17 0.12 -0.04 4.32 4.27 2djrA15 THR 49 HG23 -0.32 -0.03 -0.04 -0.04 1.22 0.78 2djrA15 ALA 50 H -0.09 0.23 0.20 -0.55 8.40 8.20 2djrA15 ALA 50 HA -0.06 0.13 0.31 -0.75 4.34 3.97 2djrA15 ALA 50 HB3 -0.17 0.03 -0.01 -0.04 1.41 1.22 2djrA15 LEU 51 H -0.44 -0.02 -0.77 -0.55 8.37 6.60 2djrA15 LEU 51 HA -0.87 0.07 0.27 -0.75 4.35 3.07 2djrA15 LEU 51 HB2 -0.75 -0.07 -0.08 -0.04 1.64 0.69 2djrA15 LEU 51 HB3 -1.12 0.09 -0.17 -0.04 1.64 0.40 2djrA15 LEU 51 HG -1.00 -0.07 -0.13 -0.04 1.64 0.41 2djrA15 LEU 51 HD13 -1.73 -0.01 -0.28 -0.04 0.93 -1.13 2djrA15 LEU 51 HD23 -1.68 0.02 -0.16 -0.04 0.89 -0.96 2djrA15 TRP 52 H -0.09 0.42 -0.07 -0.55 7.97 7.69 2djrA15 TRP 52 HA 0.02 -0.01 0.37 -0.75 4.62 4.24 2djrA15 TRP 52 HB2 -0.05 0.11 0.01 -0.04 3.23 3.26 2djrA15 TRP 52 HB3 -0.01 0.06 -0.06 -0.04 3.23 3.18 2djrA15 TRP 52 HD1 -0.07 -0.13 0.17 -0.04 7.22 7.16 2djrA15 TRP 52 HE1 0.00 0.32 0.22 -0.04 10.20 10.70 2djrA15 TRP 52 HE3 0.03 -0.02 -0.01 -0.04 7.59 7.55 2djrA15 TRP 52 HZ2 0.03 -0.09 0.00 -0.04 7.44 7.34 2djrA15 TRP 52 HZ3 0.26 0.04 -0.05 -0.04 7.13 7.34 2djrA15 TRP 52 HH2 -0.01 0.05 -0.09 -0.04 7.19 7.10 2djrA15 LYS 53 H 0.15 0.29 -0.35 -0.55 8.42 7.96 2djrA15 LYS 53 HA 0.09 0.04 0.25 -0.75 4.32 3.95 2djrA15 LYS 53 HB2 0.03 0.23 0.08 -0.04 1.87 2.17 2djrA15 LYS 53 HB3 0.04 -0.00 -0.05 -0.04 1.79 1.74 2djrA15 LYS 53 HG2 0.04 0.00 -0.03 -0.04 1.46 1.43 2djrA15 LYS 53 HG3 0.05 -0.01 -0.11 -0.04 1.46 1.35 2djrA15 LYS 53 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.64 2djrA15 LYS 53 HD3 0.01 0.01 -0.02 -0.04 1.68 1.63 2djrA15 LYS 53 HE2 0.00 0.03 -0.08 -0.04 2.99 2.90 2djrA15 LYS 53 HE3 -0.02 -0.02 0.05 -0.04 2.99 2.96 2djrA15 HIS 54 H 0.13 0.39 -0.40 -0.55 8.41 7.99 2djrA15 HIS 54 HA 0.04 0.08 0.50 -0.75 4.63 4.49 2djrA15 HIS 54 HB2 0.04 0.02 0.05 -0.04 3.26 3.33 2djrA15 HIS 54 HB3 0.20 0.15 0.14 -0.04 3.20 3.65 2djrA15 HIS 54 HD2 0.38 0.01 -0.10 -0.04 6.97 7.22 2djrA15 HIS 54 HE1 0.03 0.03 -0.02 -0.04 7.75 7.74 2djrA15 LEU 55 H 0.20 0.57 0.02 -0.55 8.37 8.62 2djrA15 LEU 55 HA 0.18 -0.04 0.46 -0.75 4.35 4.20 2djrA15 LEU 55 HB2 0.11 0.10 0.19 -0.04 1.64 1.99 2djrA15 LEU 55 HB3 -0.11 -0.02 -0.00 -0.04 1.64 1.47 2djrA15 LEU 55 HG 0.26 0.20 0.00 -0.04 1.64 2.05 2djrA15 LEU 55 HD13 -0.59 -0.03 -0.09 -0.04 0.93 0.18 2djrA15 LEU 55 HD23 -0.41 -0.01 0.03 -0.04 0.89 0.47 2djrA15 LYS 56 H 0.13 0.84 -0.09 -0.55 8.42 8.74 2djrA15 LYS 56 HA 0.04 0.01 0.35 -0.75 4.32 3.97 2djrA15 LYS 56 HB2 0.07 0.09 -0.07 -0.04 1.87 1.93 2djrA15 LYS 56 HB3 0.05 -0.00 0.06 -0.04 1.79 1.85 2djrA15 LYS 56 HG2 0.13 -0.00 -0.04 -0.04 1.46 1.51 2djrA15 LYS 56 HG3 0.26 -0.07 -0.03 -0.04 1.46 1.57 2djrA15 LYS 56 HD2 0.20 -0.05 -0.32 -0.04 1.69 1.49 2djrA15 LYS 56 HD3 0.06 0.03 -0.10 -0.04 1.68 1.62 2djrA15 LYS 56 HE2 -0.03 0.03 -0.06 -0.04 2.99 2.89 2djrA15 LYS 56 HE3 0.22 -0.07 -0.06 -0.04 2.99 3.04 2djrA15 SER 57 H -0.04 0.11 -0.84 -0.55 8.46 7.15 2djrA15 SER 57 HA -0.04 0.09 0.61 -0.75 4.49 4.40 2djrA15 SER 57 HB2 -0.01 0.18 0.16 -0.04 3.95 4.24 2djrA15 SER 57 HB3 -0.13 0.03 0.28 -0.04 3.93 4.07 2djrA15 MET 58 H -0.27 0.29 0.04 -0.55 8.47 7.98 2djrA15 MET 58 HA -0.18 0.23 0.94 -0.75 4.52 4.75 2djrA15 MET 58 HB2 -0.34 -0.01 0.08 -0.04 2.15 1.85 2djrA15 MET 58 HB3 -0.32 0.02 -0.06 -0.04 2.03 1.63 2djrA15 MET 58 HG2 -0.96 0.13 0.08 -0.04 2.63 1.83 2djrA15 MET 58 HG3 -1.41 0.02 -0.09 -0.04 2.56 1.05 2djrA15 MET 58 HE3 -0.07 0.01 -0.02 -0.04 2.10 1.99 2djrA15 HIS 59 H -0.25 0.21 0.26 -0.55 8.41 8.08 2djrA15 HIS 59 HA -0.08 0.10 0.82 -0.75 4.63 4.71 2djrA15 HIS 59 HB2 -0.16 0.03 0.30 -0.04 3.26 3.39 2djrA15 HIS 59 HB3 -0.15 -0.12 0.26 -0.04 3.20 3.14 2djrA15 HIS 59 HD2 -0.07 0.04 -0.00 -0.04 6.97 6.89 2djrA15 HIS 59 HE1 0.03 -0.13 -0.01 -0.04 7.75 7.60 2djrA15 ARG 60 H -0.05 0.17 -0.70 -0.55 8.46 7.32 2djrA15 ARG 60 HA 0.02 0.01 0.34 -0.75 4.34 3.95 2djrA15 ARG 60 HB2 -0.01 0.39 0.03 -0.04 1.90 2.27 2djrA15 ARG 60 HB3 -0.02 -0.02 -0.05 -0.04 1.80 1.67 2djrA15 ARG 60 HG2 0.01 -0.05 -0.17 -0.04 1.67 1.42 2djrA15 ARG 60 HG3 0.01 0.01 0.05 -0.04 1.67 1.70 2djrA15 ARG 60 HD2 -0.01 -0.03 -0.10 -0.04 3.22 3.04 2djrA15 ARG 60 HD3 -0.00 -0.03 -0.05 -0.04 3.22 3.10 2djrA15 GLU 61 H -0.01 0.13 -0.39 -0.55 8.60 7.78 2djrA15 GLU 61 HA 0.00 0.13 0.47 -0.75 4.29 4.14 2djrA15 GLU 61 HB2 0.00 -0.02 0.07 -0.04 2.09 2.11 2djrA15 GLU 61 HB3 0.00 0.04 -0.04 -0.04 1.99 1.95 2djrA15 GLU 61 HG2 -0.00 0.03 -0.01 -0.04 2.34 2.32 2djrA15 GLU 61 HG3 -0.01 -0.02 -0.03 -0.04 2.34 2.24 2djrA15 GLU 62 H 0.02 0.06 -0.13 -0.55 8.60 8.00 2djrA15 GLU 62 HA -0.01 0.06 0.36 -0.75 4.29 3.95 2djrA15 GLU 62 HB2 -0.01 0.05 0.22 -0.04 2.09 2.31 2djrA15 GLU 62 HB3 -0.10 0.01 -0.02 -0.04 1.99 1.84 2djrA15 GLU 62 HG2 -0.03 0.01 0.05 -0.04 2.34 2.33 2djrA15 GLU 62 HG3 0.00 0.03 0.05 -0.04 2.34 2.37 2djrA15 LEU 63 H -0.05 0.53 -0.11 -0.55 8.37 8.19 2djrA15 LEU 63 HA -0.17 -0.04 0.30 -0.75 4.35 3.69 2djrA15 LEU 63 HB2 0.06 0.08 0.05 -0.04 1.64 1.79 2djrA15 LEU 63 HB3 0.20 -0.01 -0.04 -0.04 1.64 1.75 2djrA15 LEU 63 HG -0.05 0.19 -0.08 -0.04 1.64 1.66 2djrA15 LEU 63 HD13 0.25 -0.02 -0.28 -0.04 0.93 0.85 2djrA15 LEU 63 HD23 -0.18 -0.03 -0.05 -0.04 0.89 0.59 2djrA15 GLU 64 H 0.02 0.31 -0.20 -0.55 8.60 8.19 2djrA15 GLU 64 HA 0.05 0.05 0.37 -0.75 4.29 4.00 2djrA15 GLU 64 HB2 0.02 0.07 0.16 -0.04 2.09 2.29 2djrA15 GLU 64 HB3 0.02 -0.05 0.04 -0.04 1.99 1.95 2djrA15 GLU 64 HG2 0.03 -0.07 0.08 -0.04 2.34 2.34 2djrA15 GLU 64 HG3 0.03 0.24 0.17 -0.04 2.34 2.74 2djrA15 LYS 65 H 0.00 0.49 -0.30 -0.55 8.42 8.05 2djrA15 LYS 65 HA 0.01 -0.06 0.41 -0.75 4.32 3.92 2djrA15 LYS 65 HB2 0.00 0.01 0.10 -0.04 1.87 1.94 2djrA15 LYS 65 HB3 -0.00 0.10 0.20 -0.04 1.79 2.04 2djrA15 LYS 65 HG2 0.01 -0.02 -0.15 -0.04 1.46 1.25 2djrA15 LYS 65 HG3 0.01 -0.04 0.04 -0.04 1.46 1.43 2djrA15 LYS 65 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.59 2djrA15 LYS 65 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.57 2djrA15 LYS 65 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.89 2djrA15 LYS 65 HE3 0.00 0.05 0.00 -0.04 2.99 3.01 2djrA15 SER 66 H -0.03 0.52 -0.08 -0.55 8.46 8.32 2djrA15 SER 66 HA 0.02 0.02 0.43 -0.75 4.49 4.20 2djrA15 SER 66 HB2 -0.24 0.13 0.09 -0.04 3.95 3.90 2djrA15 SER 66 HB3 -0.05 -0.20 0.12 -0.04 3.93 3.75 2djrA15 GLY 67 H 0.12 0.07 0.08 -0.55 8.43 8.16 2djrA15 GLY 67 HA2 0.10 0.20 0.50 -0.51 4.01 4.30 2djrA15 GLY 67 HA3 0.14 -0.03 0.40 -0.51 4.01 4.01 2djrA15 HIS 68 H 0.21 0.67 -0.85 -0.55 8.41 7.90 2djrA15 HIS 68 HA 0.08 0.12 0.80 -0.75 4.63 4.88 2djrA15 HIS 68 HB2 0.13 0.33 0.01 -0.04 3.26 3.69 2djrA15 HIS 68 HB3 0.14 -0.12 -0.02 -0.04 3.20 3.16 2djrA15 HIS 68 HD2 0.15 -0.07 -0.67 -0.04 6.97 6.34 2djrA15 HIS 68 HE1 0.46 -0.05 -0.13 -0.04 7.75 7.98 2djrA15 GLY 69 H 0.07 0.27 -0.14 -0.55 8.43 8.08 2djrA15 GLY 69 HA2 0.04 0.15 0.74 -0.51 4.01 4.42 2djrA15 GLY 69 HA3 0.03 0.05 0.25 -0.51 4.01 3.82 2djrA15 GLN 70 H -0.00 0.23 0.11 -0.55 8.47 8.25 2djrA15 GLN 70 HA -0.05 0.06 0.21 -0.75 4.36 3.82 2djrA15 GLN 70 HB2 -0.03 0.11 -0.31 -0.04 2.15 1.89 2djrA15 GLN 70 HB3 -0.05 -0.03 0.12 -0.04 2.02 2.02 2djrA15 GLN 70 HG2 -0.02 -0.02 -0.08 -0.04 2.40 2.24 2djrA15 GLN 70 HG3 -0.02 0.00 -0.03 -0.04 2.39 2.30 2djrA15 GLN 70 HE21 -0.04 -0.02 -0.01 -0.04 6.97 6.86 2djrA15 GLN 70 HE22 -0.04 0.01 -0.02 -0.04 7.69 7.60 2djrA15 SER 71 H -0.10 0.09 -0.49 -0.55 8.46 7.41 2djrA15 SER 71 HA -0.20 0.02 0.23 -0.75 4.49 3.79 2djrA15 SER 71 HB2 -0.26 -0.01 -0.07 -0.04 3.95 3.58 2djrA15 SER 71 HB3 -0.44 -0.00 0.02 -0.04 3.93 3.47 2djrA15 GLY 72 H -0.17 0.11 0.24 -0.55 8.43 8.06 2djrA15 GLY 72 HA2 -0.14 -0.02 0.36 -0.51 4.01 3.70 2djrA15 GLY 72 HA3 -0.25 0.10 0.58 -0.51 4.01 3.94 2djrA15 PRO 73 HA -0.07 0.11 0.45 -0.51 4.44 4.42 2djrA15 PRO 73 HB2 -0.04 0.02 -0.00 -0.04 2.28 2.22 2djrA15 PRO 73 HB3 -0.05 0.08 0.13 -0.04 2.02 2.14 2djrA15 PRO 73 HG2 -0.04 -0.05 0.14 -0.04 2.03 2.04 2djrA15 PRO 73 HG3 -0.04 0.08 0.11 -0.04 2.03 2.14 2djrA15 PRO 73 HD2 -0.08 0.06 0.26 -0.04 3.68 3.88 2djrA15 PRO 73 HD3 -0.08 0.25 0.28 -0.04 3.65 4.05 2djrA15 SER 74 H -0.05 0.14 -0.08 -0.55 8.46 7.93 2djrA15 SER 74 HA -0.03 0.14 0.52 -0.75 4.49 4.36 2djrA15 SER 74 HB2 -0.03 0.04 0.18 -0.04 3.95 4.10 2djrA15 SER 74 HB3 -0.03 -0.01 0.08 -0.04 3.93 3.93 2djrA15 SER 75 H -0.06 0.32 -0.84 -0.55 8.46 7.33 2djrA15 SER 75 HA -0.04 0.18 0.84 -0.75 4.49 4.71 2djrA15 SER 75 HB2 -0.11 0.27 -0.06 -0.04 3.95 4.01 2djrA15 SER 75 HB3 -0.08 0.01 -0.12 -0.04 3.93 3.70 2djrA15 GLY 76 H -0.06 0.15 0.02 -0.55 8.43 7.99 2djrA15 GLY 76 HA2 -0.04 0.06 0.20 -0.51 4.01 3.72 2djrA15 GLY 76 HA3 -0.03 0.16 0.40 -0.51 4.01 4.03