============================================================================= 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 1.403 -4.021 8.490 -99.200 -91.000 TRP6 11 1.020 -0.563 -3.955 7.187 -99.200 -91.000 TYR 13 0.840 4.494 5.631 8.223 -99.200 -91.000 PHE 14 1.000 0.042 2.165 4.000 -99.200 -91.000 HIS 15 0.900 -8.003 1.689 8.584 -99.200 -91.000 HIS 23 0.900 -14.949 -8.979 1.597 -99.200 -91.000 HIS 24 0.900 -9.233 -12.953 3.625 -99.200 -91.000 TYR 28 0.840 -7.451 -4.710 -1.768 -99.200 -91.000 TRP 52 1.040 8.247 -0.667 4.488 -99.200 -91.000 TRP6 52 1.020 9.108 1.249 5.563 -99.200 -91.000 HIS 54 0.900 0.474 4.580 -1.487 -99.200 -91.000 HIS 59 0.900 2.209 8.787 1.758 -99.200 -91.000 HIS 68 0.900 11.114 5.497 9.586 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2djrA4 GLY 1 HA2 0.01 -0.02 0.14 -0.51 4.01 3.62 2djrA4 GLY 1 HA3 0.01 -0.06 0.16 -0.51 4.01 3.61 2djrA4 SER 2 H 0.01 0.12 0.02 -0.55 8.46 8.06 2djrA4 SER 2 HA 0.01 0.20 0.90 -0.75 4.49 4.85 2djrA4 SER 2 HB2 0.01 0.00 0.08 -0.04 3.95 4.00 2djrA4 SER 2 HB3 0.01 0.01 0.02 -0.04 3.93 3.93 2djrA4 SER 3 H 0.01 0.41 0.01 -0.55 8.46 8.35 2djrA4 SER 3 HA 0.02 0.06 0.47 -0.75 4.49 4.29 2djrA4 SER 3 HB2 0.02 -0.06 -0.01 -0.04 3.95 3.86 2djrA4 SER 3 HB3 0.02 0.17 -0.12 -0.04 3.93 3.95 2djrA4 GLY 4 H 0.03 0.21 0.02 -0.55 8.43 8.14 2djrA4 GLY 4 HA2 0.03 0.10 0.74 -0.51 4.01 4.37 2djrA4 GLY 4 HA3 0.03 0.07 0.28 -0.51 4.01 3.89 2djrA4 SER 5 H 0.04 0.14 0.07 -0.55 8.46 8.17 2djrA4 SER 5 HA 0.08 0.17 0.64 -0.75 4.49 4.62 2djrA4 SER 5 HB2 0.05 0.07 0.10 -0.04 3.95 4.13 2djrA4 SER 5 HB3 0.05 -0.06 0.21 -0.04 3.93 4.08 2djrA4 SER 6 H 0.05 0.06 0.11 -0.55 8.46 8.13 2djrA4 SER 6 HA 0.04 0.04 0.36 -0.75 4.49 4.17 2djrA4 SER 6 HB2 0.06 -0.00 -0.10 -0.04 3.95 3.86 2djrA4 SER 6 HB3 0.10 0.15 -0.14 -0.04 3.93 4.00 2djrA4 GLY 7 H 0.07 -0.00 -0.09 -0.55 8.43 7.86 2djrA4 GLY 7 HA2 0.23 -0.02 0.35 -0.51 4.01 4.06 2djrA4 GLY 7 HA3 0.19 0.06 0.39 -0.51 4.01 4.15 2djrA4 SER 8 H 0.23 0.10 -0.09 -0.55 8.46 8.16 2djrA4 SER 8 HA 0.27 0.19 0.68 -0.75 4.49 4.87 2djrA4 SER 8 HB2 0.35 -0.04 0.10 -0.04 3.95 4.32 2djrA4 SER 8 HB3 0.25 0.25 0.10 -0.04 3.93 4.49 2djrA4 GLU 9 H 0.31 0.06 -0.10 -0.55 8.60 8.32 2djrA4 GLU 9 HA 0.15 0.10 0.34 -0.75 4.29 4.12 2djrA4 GLU 9 HB2 0.30 0.02 0.10 -0.04 2.09 2.47 2djrA4 GLU 9 HB3 0.51 -0.00 -0.01 -0.04 1.99 2.45 2djrA4 GLU 9 HG2 0.30 0.09 -0.05 -0.04 2.34 2.63 2djrA4 GLU 9 HG3 0.15 -0.03 -0.11 -0.04 2.34 2.31 2djrA4 ALA 10 H -0.12 0.17 -0.57 -0.55 8.40 7.33 2djrA4 ALA 10 HA -0.63 0.06 0.27 -0.75 4.34 3.29 2djrA4 ALA 10 HB3 -1.43 0.03 -0.01 -0.04 1.41 -0.05 2djrA4 TRP 11 H -0.03 0.56 -0.28 -0.55 7.97 7.67 2djrA4 TRP 11 HA 0.00 -0.05 0.32 -0.75 4.62 4.13 2djrA4 TRP 11 HB2 -0.01 0.28 0.15 -0.04 3.23 3.61 2djrA4 TRP 11 HB3 0.01 0.01 0.00 -0.04 3.23 3.21 2djrA4 TRP 11 HD1 0.01 0.03 0.14 -0.04 7.22 7.35 2djrA4 TRP 11 HE1 -0.01 0.03 0.02 -0.04 10.20 10.20 2djrA4 TRP 11 HE3 0.05 0.06 -0.08 -0.04 7.59 7.58 2djrA4 TRP 11 HZ2 -0.04 0.02 -0.03 -0.04 7.44 7.35 2djrA4 TRP 11 HZ3 -0.01 -0.10 -0.18 -0.04 7.13 6.80 2djrA4 TRP 11 HH2 -0.06 0.01 -0.11 -0.04 7.19 7.00 2djrA4 GLU 12 H 0.10 0.50 -0.40 -0.55 8.60 8.25 2djrA4 GLU 12 HA -0.01 0.03 0.40 -0.75 4.29 3.95 2djrA4 GLU 12 HB2 -0.52 0.10 0.07 -0.04 2.09 1.70 2djrA4 GLU 12 HB3 -0.32 -0.05 0.10 -0.04 1.99 1.69 2djrA4 GLU 12 HG2 0.03 0.01 0.15 -0.04 2.34 2.48 2djrA4 GLU 12 HG3 -0.04 -0.05 0.08 -0.04 2.34 2.28 2djrA4 TYR 13 H 0.21 0.60 -0.51 -0.55 8.29 8.04 2djrA4 TYR 13 HA -0.12 0.18 0.78 -0.75 4.56 4.65 2djrA4 TYR 13 HB2 0.04 0.05 0.08 -0.04 3.06 3.19 2djrA4 TYR 13 HB3 -0.37 -0.15 0.16 -0.04 2.98 2.58 2djrA4 TYR 13 HD2 -0.22 0.07 0.01 -0.04 7.15 6.97 2djrA4 TYR 13 HE2 -0.19 -0.01 -0.16 -0.04 6.85 6.44 2djrA4 PHE 14 H 0.30 0.80 -0.19 -0.55 8.34 8.70 2djrA4 PHE 14 HA 0.06 0.08 0.76 -0.75 4.62 4.77 2djrA4 PHE 14 HB2 0.16 0.01 -0.09 -0.04 3.15 3.18 2djrA4 PHE 14 HB3 0.10 -0.13 -0.18 -0.04 3.06 2.81 2djrA4 PHE 14 HD2 -0.08 0.06 -0.39 -0.04 7.28 6.83 2djrA4 PHE 14 HE2 -0.20 -0.00 -0.08 -0.04 7.38 7.06 2djrA4 PHE 14 HZ 0.13 -0.02 -0.03 -0.04 7.32 7.35 2djrA4 HIS 15 H 0.12 0.40 0.22 -0.55 8.41 8.61 2djrA4 HIS 15 HA 0.14 0.12 0.84 -0.75 4.63 4.98 2djrA4 HIS 15 HB2 0.04 0.02 0.08 -0.04 3.26 3.36 2djrA4 HIS 15 HB3 0.06 0.03 -0.18 -0.04 3.20 3.06 2djrA4 HIS 15 HD2 0.02 0.03 -0.10 -0.04 6.97 6.88 2djrA4 HIS 15 HE1 0.03 -0.05 -0.11 -0.04 7.75 7.58 2djrA4 LEU 16 H 0.11 0.15 0.13 -0.55 8.37 8.21 2djrA4 LEU 16 HA 0.11 0.09 0.52 -0.75 4.35 4.32 2djrA4 LEU 16 HB2 -0.00 -0.00 0.10 -0.04 1.64 1.70 2djrA4 LEU 16 HB3 0.02 -0.02 0.03 -0.04 1.64 1.64 2djrA4 LEU 16 HG -0.32 -0.02 0.05 -0.04 1.64 1.31 2djrA4 LEU 16 HD13 -0.23 0.01 0.01 -0.04 0.93 0.68 2djrA4 LEU 16 HD23 0.05 -0.01 -0.11 -0.04 0.89 0.78 2djrA4 ALA 17 H 0.07 0.37 0.29 -0.55 8.40 8.58 2djrA4 ALA 17 HA 0.21 0.22 0.72 -0.75 4.34 4.74 2djrA4 ALA 17 HB3 0.05 -0.01 0.01 -0.04 1.41 1.42 2djrA4 PRO 18 HA 0.04 -0.05 0.45 -0.51 4.44 4.37 2djrA4 PRO 18 HB2 0.03 0.04 -0.10 -0.04 2.28 2.21 2djrA4 PRO 18 HB3 0.03 0.03 0.07 -0.04 2.02 2.11 2djrA4 PRO 18 HG2 0.05 0.05 0.08 -0.04 2.03 2.17 2djrA4 PRO 18 HG3 0.04 0.06 0.07 -0.04 2.03 2.15 2djrA4 PRO 18 HD2 0.12 0.09 0.22 -0.04 3.68 4.06 2djrA4 PRO 18 HD3 0.11 0.23 0.22 -0.04 3.65 4.17 2djrA4 ALA 19 H 0.04 0.03 0.18 -0.55 8.40 8.12 2djrA4 ALA 19 HA 0.14 0.19 0.64 -0.75 4.34 4.55 2djrA4 ALA 19 HB3 0.13 -0.01 0.05 -0.04 1.41 1.54 2djrA4 ARG 20 H 0.04 0.07 0.09 -0.55 8.46 8.10 2djrA4 ARG 20 HA 0.01 0.03 0.26 -0.75 4.34 3.88 2djrA4 ARG 20 HB2 0.00 0.03 0.14 -0.04 1.90 2.04 2djrA4 ARG 20 HB3 0.01 -0.06 -0.01 -0.04 1.80 1.70 2djrA4 ARG 20 HG2 0.02 0.05 -0.97 -0.04 1.67 0.74 2djrA4 ARG 20 HG3 0.01 0.05 -0.04 -0.04 1.67 1.65 2djrA4 ARG 20 HD2 0.01 -0.06 -0.11 -0.04 3.22 3.02 2djrA4 ARG 20 HD3 0.01 0.04 -0.14 -0.04 3.22 3.09 2djrA4 ALA 21 H -0.03 -0.14 -0.66 -0.55 8.40 7.02 2djrA4 ALA 21 HA -0.07 0.23 0.95 -0.75 4.34 4.70 2djrA4 ALA 21 HB3 -0.16 -0.01 0.03 -0.04 1.41 1.22 2djrA4 GLY 22 H -0.34 -0.01 0.09 -0.55 8.43 7.63 2djrA4 GLY 22 HA2 -0.09 0.12 0.46 -0.51 4.01 3.99 2djrA4 GLY 22 HA3 -0.18 0.06 0.29 -0.51 4.01 3.67 2djrA4 HIS 23 H -0.84 -0.01 0.15 -0.55 8.41 7.16 2djrA4 HIS 23 HA 0.01 0.14 0.63 -0.75 4.63 4.66 2djrA4 HIS 23 HB2 -0.14 0.12 0.06 -0.04 3.26 3.26 2djrA4 HIS 23 HB3 -0.04 0.02 0.09 -0.04 3.20 3.24 2djrA4 HIS 23 HD2 -0.06 0.03 0.01 -0.04 6.97 6.91 2djrA4 HIS 23 HE1 -0.06 0.09 0.05 -0.04 7.75 7.79 2djrA4 HIS 24 H 0.20 0.08 0.15 -0.55 8.41 8.30 2djrA4 HIS 24 HA 0.06 0.06 0.37 -0.75 4.63 4.37 2djrA4 HIS 24 HB2 0.04 0.05 0.11 -0.04 3.26 3.42 2djrA4 HIS 24 HB3 0.05 -0.04 0.15 -0.04 3.20 3.32 2djrA4 HIS 24 HD2 0.05 -0.05 0.05 -0.04 6.97 6.97 2djrA4 HIS 24 HE1 0.04 0.11 -0.14 -0.04 7.75 7.71 2djrA4 PRO 25 HA 0.02 -0.01 0.49 -0.51 4.44 4.43 2djrA4 PRO 25 HB2 0.05 0.06 0.05 -0.04 2.28 2.40 2djrA4 PRO 25 HB3 0.05 -0.05 0.17 -0.04 2.02 2.15 2djrA4 PRO 25 HG2 0.10 0.07 0.02 -0.04 2.03 2.18 2djrA4 PRO 25 HG3 0.06 0.05 0.08 -0.04 2.03 2.18 2djrA4 PRO 25 HD2 0.19 0.10 0.21 -0.04 3.68 4.13 2djrA4 PRO 25 HD3 0.10 0.13 0.19 -0.04 3.65 4.03 2djrA4 ASN 26 H 0.02 0.14 0.16 -0.55 8.53 8.32 2djrA4 ASN 26 HA 0.04 0.01 0.30 -0.75 4.76 4.35 2djrA4 ASN 26 HB2 0.13 0.26 -0.02 -0.04 2.88 3.21 2djrA4 ASN 26 HB3 0.06 -0.01 0.17 -0.04 2.79 2.97 2djrA4 ASN 26 HD21 0.00 0.03 -0.05 -0.04 7.03 6.98 2djrA4 ASN 26 HD22 -0.04 -0.00 -0.05 -0.04 7.74 7.61 2djrA4 GLN 27 H -0.05 0.05 -0.10 -0.55 8.47 7.83 2djrA4 GLN 27 HA -0.04 0.12 0.42 -0.75 4.36 4.11 2djrA4 GLN 27 HB2 -0.39 0.16 0.04 -0.04 2.15 1.92 2djrA4 GLN 27 HB3 -0.16 -0.13 0.15 -0.04 2.02 1.84 2djrA4 GLN 27 HG2 -0.43 -0.02 -0.04 -0.04 2.40 1.87 2djrA4 GLN 27 HG3 0.06 -0.03 -0.17 -0.04 2.39 2.22 2djrA4 GLN 27 HE21 -0.54 -0.01 -0.01 -0.04 6.97 6.37 2djrA4 GLN 27 HE22 -0.20 -0.03 0.00 -0.04 7.69 7.42 2djrA4 TYR 28 H 0.12 0.11 0.09 -0.55 8.29 8.06 2djrA4 TYR 28 HA 0.01 0.16 0.86 -0.75 4.56 4.84 2djrA4 TYR 28 HB2 -0.05 0.01 -0.00 -0.04 3.06 2.97 2djrA4 TYR 28 HB3 -0.02 0.05 -0.08 -0.04 2.98 2.88 2djrA4 TYR 28 HD2 -0.04 -0.01 -0.49 -0.04 7.15 6.58 2djrA4 TYR 28 HE2 -0.03 0.04 -0.05 -0.04 6.85 6.77 2djrA4 ALA 29 H 0.02 0.25 -0.03 -0.55 8.40 8.08 2djrA4 ALA 29 HA 0.15 0.15 0.81 -0.75 4.34 4.70 2djrA4 ALA 29 HB3 0.24 0.03 -0.04 -0.04 1.41 1.60 2djrA4 THR 30 H -0.08 0.52 0.10 -0.55 8.28 8.26 2djrA4 THR 30 HA -0.05 0.21 0.88 -0.75 4.39 4.69 2djrA4 THR 30 HB -1.22 0.02 0.13 -0.04 4.32 3.21 2djrA4 THR 30 HG23 -0.03 0.02 -0.22 -0.04 1.22 0.96 2djrA4 CYS 31 H -0.04 0.77 0.23 -0.55 8.50 8.91 2djrA4 CYS 31 HA -1.16 0.24 0.69 -0.75 4.58 3.60 2djrA4 CYS 31 HB2 -0.22 0.19 0.22 -0.04 2.97 3.12 2djrA4 CYS 31 HB3 -0.15 -0.55 0.37 -0.04 2.97 2.59 2djrA4 ARG 32 H -0.36 0.56 -0.04 -0.55 8.46 8.07 2djrA4 ARG 32 HA -0.02 0.11 0.37 -0.75 4.34 4.05 2djrA4 ARG 32 HB2 -0.08 0.01 -0.11 -0.04 1.90 1.68 2djrA4 ARG 32 HB3 -0.02 0.01 0.06 -0.04 1.80 1.81 2djrA4 ARG 32 HG2 0.15 -0.01 -0.14 -0.04 1.67 1.63 2djrA4 ARG 32 HG3 0.07 -0.11 -0.31 -0.04 1.67 1.28 2djrA4 ARG 32 HD2 0.13 0.03 -0.22 -0.04 3.22 3.12 2djrA4 ARG 32 HD3 0.02 0.20 -0.10 -0.04 3.22 3.30 2djrA4 LEU 33 H -0.32 -0.03 -0.44 -0.55 8.37 7.04 2djrA4 LEU 33 HA -0.09 0.21 0.69 -0.75 4.35 4.40 2djrA4 LEU 33 HB2 -0.58 -0.10 0.14 -0.04 1.64 1.06 2djrA4 LEU 33 HB3 -0.54 0.02 -0.03 -0.04 1.64 1.05 2djrA4 LEU 33 HG -0.08 0.01 -0.00 -0.04 1.64 1.53 2djrA4 LEU 33 HD13 -0.79 -0.02 0.02 -0.04 0.93 0.10 2djrA4 LEU 33 HD23 -0.02 0.03 -0.00 -0.04 0.89 0.85 2djrA4 CYS 34 H -0.04 -0.12 0.03 -0.55 8.50 7.82 2djrA4 CYS 34 HA 0.07 0.27 0.87 -0.75 4.58 5.03 2djrA4 CYS 34 HB2 0.09 0.06 0.00 -0.04 2.97 3.07 2djrA4 CYS 34 HB3 0.21 0.01 -0.02 -0.04 2.97 3.14 2djrA4 GLY 35 H -0.03 -0.16 0.18 -0.55 8.43 7.87 2djrA4 GLY 35 HA2 -0.01 0.23 0.28 -0.51 4.01 4.00 2djrA4 GLY 35 HA3 0.01 0.20 0.86 -0.51 4.01 4.58 2djrA4 ARG 36 H -0.00 -0.12 0.19 -0.55 8.46 7.98 2djrA4 ARG 36 HA 0.01 0.22 0.80 -0.75 4.34 4.61 2djrA4 ARG 36 HB2 0.02 -0.10 0.09 -0.04 1.90 1.87 2djrA4 ARG 36 HB3 -0.07 0.11 -0.02 -0.04 1.80 1.78 2djrA4 ARG 36 HG2 0.03 0.06 -0.01 -0.04 1.67 1.71 2djrA4 ARG 36 HG3 0.07 -0.01 -0.10 -0.04 1.67 1.58 2djrA4 ARG 36 HD2 0.07 0.02 -0.02 -0.04 3.22 3.25 2djrA4 ARG 36 HD3 0.09 -0.01 -0.01 -0.04 3.22 3.25 2djrA4 GLN 37 H 0.01 0.15 0.18 -0.55 8.47 8.26 2djrA4 GLN 37 HA 0.05 0.34 0.80 -0.75 4.36 4.80 2djrA4 GLN 37 HB2 0.12 -0.02 0.14 -0.04 2.15 2.35 2djrA4 GLN 37 HB3 0.26 -0.04 0.01 -0.04 2.02 2.20 2djrA4 GLN 37 HG2 0.05 0.00 0.00 -0.04 2.40 2.42 2djrA4 GLN 37 HG3 0.05 0.05 -0.07 -0.04 2.39 2.38 2djrA4 GLN 37 HE21 0.02 0.03 -0.13 -0.04 6.97 6.85 2djrA4 GLN 37 HE22 0.02 0.16 0.14 -0.04 7.69 7.97 2djrA4 VAL 38 H 0.01 0.77 0.30 -0.55 8.24 8.78 2djrA4 VAL 38 HA -0.18 0.15 0.89 -0.75 4.13 4.24 2djrA4 VAL 38 HB -0.12 -0.07 0.03 -0.04 2.12 1.93 2djrA4 VAL 38 HG13 -0.28 0.04 -0.25 -0.04 0.97 0.43 2djrA4 VAL 38 HG23 -0.20 0.03 -0.28 -0.04 0.95 0.46 2djrA4 SER 39 H -0.45 0.18 0.07 -0.55 8.46 7.72 2djrA4 SER 39 HA -0.49 0.07 0.68 -0.75 4.49 4.00 2djrA4 SER 39 HB2 -2.26 0.00 0.08 -0.04 3.95 1.73 2djrA4 SER 39 HB3 -0.51 0.02 0.04 -0.04 3.93 3.44 2djrA4 ARG 40 H -0.13 0.24 0.19 -0.55 8.46 8.20 2djrA4 ARG 40 HA -0.14 -0.02 0.35 -0.75 4.34 3.77 2djrA4 ARG 40 HB2 0.00 -0.03 0.14 -0.04 1.90 1.97 2djrA4 ARG 40 HB3 0.01 -0.00 0.04 -0.04 1.80 1.81 2djrA4 ARG 40 HG2 0.09 -0.03 0.10 -0.04 1.67 1.80 2djrA4 ARG 40 HG3 0.12 0.08 0.07 -0.04 1.67 1.90 2djrA4 ARG 40 HD2 0.05 -0.06 0.03 -0.04 3.22 3.19 2djrA4 ARG 40 HD3 0.50 0.02 -0.01 -0.04 3.22 3.68 2djrA4 GLY 41 H -0.09 -0.05 -0.21 -0.55 8.43 7.52 2djrA4 GLY 41 HA2 -0.04 -0.04 0.26 -0.51 4.01 3.69 2djrA4 GLY 41 HA3 -0.07 0.13 0.24 -0.51 4.01 3.79 2djrA4 PRO 42 HA -0.01 -0.02 0.44 -0.51 4.44 4.34 2djrA4 PRO 42 HB2 -0.01 0.03 0.00 -0.04 2.28 2.27 2djrA4 PRO 42 HB3 -0.01 0.01 0.11 -0.04 2.02 2.09 2djrA4 PRO 42 HG2 -0.02 0.08 0.05 -0.04 2.03 2.11 2djrA4 PRO 42 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 2djrA4 PRO 42 HD2 -0.03 0.14 0.20 -0.04 3.68 3.95 2djrA4 PRO 42 HD3 -0.01 0.08 0.16 -0.04 3.65 3.84 2djrA4 GLY 43 H -0.01 0.06 0.17 -0.55 8.43 8.10 2djrA4 GLY 43 HA2 -0.01 -0.11 0.37 -0.51 4.01 3.75 2djrA4 GLY 43 HA3 -0.01 0.13 0.41 -0.51 4.01 4.02 2djrA4 VAL 44 H -0.00 -0.13 0.06 -0.55 8.24 7.61 2djrA4 VAL 44 HA -0.03 0.23 0.89 -0.75 4.13 4.47 2djrA4 VAL 44 HB -0.05 0.51 -0.05 -0.04 2.12 2.49 2djrA4 VAL 44 HG13 0.01 -0.05 -0.02 -0.04 0.97 0.88 2djrA4 VAL 44 HG23 -0.04 -0.05 0.05 -0.04 0.95 0.86 2djrA4 ASN 45 H 0.01 -0.07 0.13 -0.55 8.53 8.06 2djrA4 ASN 45 HA 0.05 0.25 0.56 -0.75 4.76 4.87 2djrA4 ASN 45 HB2 0.03 0.08 -0.03 -0.04 2.88 2.92 2djrA4 ASN 45 HB3 0.04 0.05 0.04 -0.04 2.79 2.88 2djrA4 ASN 45 HD21 0.02 0.06 0.06 -0.04 7.03 7.13 2djrA4 ASN 45 HD22 0.01 0.02 0.06 -0.04 7.74 7.79 2djrA4 VAL 46 H 0.01 -0.08 -0.06 -0.55 8.24 7.56 2djrA4 VAL 46 HA 0.00 0.07 0.29 -0.75 4.13 3.74 2djrA4 VAL 46 HB -0.00 -0.03 0.08 -0.04 2.12 2.12 2djrA4 VAL 46 HG13 -0.01 -0.04 -0.24 -0.04 0.97 0.63 2djrA4 VAL 46 HG23 -0.01 0.03 -0.10 -0.04 0.95 0.82 2djrA4 GLY 47 H -0.00 0.03 -0.89 -0.55 8.43 7.03 2djrA4 GLY 47 HA2 -0.00 0.03 0.28 -0.51 4.01 3.81 2djrA4 GLY 47 HA3 -0.04 0.06 0.33 -0.51 4.01 3.85 2djrA4 THR 48 H -0.04 0.10 -0.14 -0.55 8.28 7.66 2djrA4 THR 48 HA -0.15 0.08 0.53 -0.75 4.39 4.09 2djrA4 THR 48 HB -0.03 0.04 0.11 -0.04 4.32 4.40 2djrA4 THR 48 HG23 -0.02 0.01 -0.10 -0.04 1.22 1.06 2djrA4 THR 49 H 0.29 0.35 0.19 -0.55 8.28 8.57 2djrA4 THR 49 HA -0.01 0.17 0.46 -0.75 4.39 4.26 2djrA4 THR 49 HB -0.09 -0.27 0.20 -0.04 4.32 4.12 2djrA4 THR 49 HG23 -0.50 -0.03 0.06 -0.04 1.22 0.72 2djrA4 ALA 50 H -0.12 0.18 0.30 -0.55 8.40 8.21 2djrA4 ALA 50 HA -0.08 0.13 0.39 -0.75 4.34 4.03 2djrA4 ALA 50 HB3 -0.18 0.04 0.07 -0.04 1.41 1.30 2djrA4 LEU 51 H -0.50 0.03 -0.64 -0.55 8.37 6.72 2djrA4 LEU 51 HA -0.66 0.05 0.30 -0.75 4.35 3.29 2djrA4 LEU 51 HB2 -0.95 -0.03 -0.07 -0.04 1.64 0.54 2djrA4 LEU 51 HB3 -1.78 0.03 -0.12 -0.04 1.64 -0.26 2djrA4 LEU 51 HG -1.11 -0.03 -0.09 -0.04 1.64 0.37 2djrA4 LEU 51 HD13 -1.76 0.03 -0.27 -0.04 0.93 -1.11 2djrA4 LEU 51 HD23 -1.55 0.01 -0.16 -0.04 0.89 -0.85 2djrA4 TRP 52 H -0.20 0.47 -0.08 -0.55 7.97 7.61 2djrA4 TRP 52 HA -0.11 -0.04 0.34 -0.75 4.62 4.05 2djrA4 TRP 52 HB2 -0.12 0.21 -0.04 -0.04 3.23 3.24 2djrA4 TRP 52 HB3 -0.09 -0.01 -0.07 -0.04 3.23 3.02 2djrA4 TRP 52 HD1 -0.15 -0.03 0.22 -0.04 7.22 7.22 2djrA4 TRP 52 HE1 -0.06 0.41 0.22 -0.04 10.20 10.73 2djrA4 TRP 52 HE3 -0.11 -0.04 -0.02 -0.04 7.59 7.38 2djrA4 TRP 52 HZ2 -0.02 -0.13 -0.06 -0.04 7.44 7.20 2djrA4 TRP 52 HZ3 -0.21 0.04 -0.13 -0.04 7.13 6.79 2djrA4 TRP 52 HH2 -0.27 0.09 -0.11 -0.04 7.19 6.86 2djrA4 LYS 53 H 0.09 0.38 -0.41 -0.55 8.42 7.92 2djrA4 LYS 53 HA 0.07 0.01 0.29 -0.75 4.32 3.93 2djrA4 LYS 53 HB2 0.01 0.33 0.13 -0.04 1.87 2.29 2djrA4 LYS 53 HB3 0.03 -0.04 -0.03 -0.04 1.79 1.70 2djrA4 LYS 53 HG2 0.01 -0.04 0.01 -0.04 1.46 1.40 2djrA4 LYS 53 HG3 0.03 -0.04 -0.03 -0.04 1.46 1.38 2djrA4 LYS 53 HD2 -0.02 0.09 0.05 -0.04 1.69 1.77 2djrA4 LYS 53 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.60 2djrA4 LYS 53 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.94 2djrA4 LYS 53 HE3 -0.01 -0.08 0.00 -0.04 2.99 2.87 2djrA4 HIS 54 H 0.08 0.44 -0.34 -0.55 8.41 8.05 2djrA4 HIS 54 HA 0.03 0.08 0.57 -0.75 4.63 4.56 2djrA4 HIS 54 HB2 0.02 0.03 0.07 -0.04 3.26 3.34 2djrA4 HIS 54 HB3 0.12 0.13 0.17 -0.04 3.20 3.57 2djrA4 HIS 54 HD2 0.36 -0.00 -0.08 -0.04 6.97 7.20 2djrA4 HIS 54 HE1 0.02 0.02 -0.02 -0.04 7.75 7.73 2djrA4 LEU 55 H 0.10 0.65 0.06 -0.55 8.37 8.64 2djrA4 LEU 55 HA 0.13 -0.03 0.44 -0.75 4.35 4.14 2djrA4 LEU 55 HB2 -0.05 0.08 0.13 -0.04 1.64 1.75 2djrA4 LEU 55 HB3 -0.20 -0.00 -0.04 -0.04 1.64 1.36 2djrA4 LEU 55 HG 0.15 0.07 -0.04 -0.04 1.64 1.78 2djrA4 LEU 55 HD13 -0.75 -0.01 -0.10 -0.04 0.93 0.03 2djrA4 LEU 55 HD23 -0.46 -0.00 0.02 -0.04 0.89 0.40 2djrA4 LYS 56 H 0.08 0.85 -0.08 -0.55 8.42 8.71 2djrA4 LYS 56 HA 0.03 0.00 0.34 -0.75 4.32 3.95 2djrA4 LYS 56 HB2 0.06 0.09 -0.06 -0.04 1.87 1.92 2djrA4 LYS 56 HB3 0.04 -0.02 0.06 -0.04 1.79 1.83 2djrA4 LYS 56 HG2 0.13 -0.00 -0.04 -0.04 1.46 1.51 2djrA4 LYS 56 HG3 0.24 -0.05 0.00 -0.04 1.46 1.61 2djrA4 LYS 56 HD2 0.24 -0.10 -0.10 -0.04 1.69 1.70 2djrA4 LYS 56 HD3 0.12 0.04 -0.25 -0.04 1.68 1.55 2djrA4 LYS 56 HE2 -0.00 0.03 -0.03 -0.04 2.99 2.95 2djrA4 LYS 56 HE3 -0.08 -0.05 -0.05 -0.04 2.99 2.76 2djrA4 SER 57 H -0.04 0.09 -0.91 -0.55 8.46 7.06 2djrA4 SER 57 HA -0.03 0.09 0.62 -0.75 4.49 4.41 2djrA4 SER 57 HB2 -0.00 0.17 0.19 -0.04 3.95 4.27 2djrA4 SER 57 HB3 -0.08 0.03 0.31 -0.04 3.93 4.14 2djrA4 MET 58 H -0.23 0.32 0.05 -0.55 8.47 8.05 2djrA4 MET 58 HA -0.17 0.23 0.95 -0.75 4.52 4.77 2djrA4 MET 58 HB2 -0.33 -0.01 0.08 -0.04 2.15 1.85 2djrA4 MET 58 HB3 -0.28 0.02 -0.05 -0.04 2.03 1.69 2djrA4 MET 58 HG2 -0.85 0.15 0.09 -0.04 2.63 1.98 2djrA4 MET 58 HG3 -1.28 0.01 -0.08 -0.04 2.56 1.17 2djrA4 MET 58 HE3 -0.05 0.01 -0.01 -0.04 2.10 2.01 2djrA4 HIS 59 H -0.22 0.20 0.25 -0.55 8.41 8.09 2djrA4 HIS 59 HA -0.08 0.10 0.77 -0.75 4.63 4.66 2djrA4 HIS 59 HB2 -0.17 0.02 0.29 -0.04 3.26 3.36 2djrA4 HIS 59 HB3 -0.14 -0.10 0.23 -0.04 3.20 3.15 2djrA4 HIS 59 HD2 -0.07 0.03 -0.01 -0.04 6.97 6.88 2djrA4 HIS 59 HE1 -0.02 -0.09 -0.01 -0.04 7.75 7.58 2djrA4 ARG 60 H -0.05 0.16 -0.77 -0.55 8.46 7.25 2djrA4 ARG 60 HA 0.02 0.02 0.34 -0.75 4.34 3.97 2djrA4 ARG 60 HB2 -0.01 0.39 0.00 -0.04 1.90 2.24 2djrA4 ARG 60 HB3 -0.02 -0.01 -0.06 -0.04 1.80 1.66 2djrA4 ARG 60 HG2 0.01 -0.05 -0.26 -0.04 1.67 1.32 2djrA4 ARG 60 HG3 0.01 -0.05 0.05 -0.04 1.67 1.64 2djrA4 ARG 60 HD2 -0.01 0.04 -0.02 -0.04 3.22 3.18 2djrA4 ARG 60 HD3 -0.00 -0.05 -0.03 -0.04 3.22 3.09 2djrA4 GLU 61 H -0.00 0.17 -0.33 -0.55 8.60 7.90 2djrA4 GLU 61 HA 0.02 0.10 0.46 -0.75 4.29 4.13 2djrA4 GLU 61 HB2 0.01 0.01 0.04 -0.04 2.09 2.11 2djrA4 GLU 61 HB3 0.02 0.03 -0.01 -0.04 1.99 1.98 2djrA4 GLU 61 HG2 0.00 0.02 -0.01 -0.04 2.34 2.31 2djrA4 GLU 61 HG3 -0.01 -0.03 -0.02 -0.04 2.34 2.24 2djrA4 GLU 62 H 0.04 0.07 -0.23 -0.55 8.60 7.94 2djrA4 GLU 62 HA 0.05 0.07 0.37 -0.75 4.29 4.03 2djrA4 GLU 62 HB2 0.08 -0.00 0.10 -0.04 2.09 2.22 2djrA4 GLU 62 HB3 0.04 0.09 0.19 -0.04 1.99 2.26 2djrA4 GLU 62 HG2 -0.06 -0.02 -0.05 -0.04 2.34 2.17 2djrA4 GLU 62 HG3 0.04 0.03 -0.38 -0.04 2.34 1.98 2djrA4 LEU 63 H 0.02 0.60 -0.14 -0.55 8.37 8.31 2djrA4 LEU 63 HA 0.10 0.07 0.26 -0.75 4.35 4.02 2djrA4 LEU 63 HB2 0.08 0.04 0.04 -0.04 1.64 1.76 2djrA4 LEU 63 HB3 0.16 -0.01 -0.11 -0.04 1.64 1.64 2djrA4 LEU 63 HG -0.05 0.29 -0.08 -0.04 1.64 1.76 2djrA4 LEU 63 HD13 0.16 -0.05 -0.28 -0.04 0.93 0.72 2djrA4 LEU 63 HD23 -0.41 -0.02 -0.09 -0.04 0.89 0.33 2djrA4 GLU 64 H 0.07 0.43 -0.16 -0.55 8.60 8.40 2djrA4 GLU 64 HA 0.09 -0.26 0.37 -0.75 4.29 3.74 2djrA4 GLU 64 HB2 0.04 0.11 0.12 -0.04 2.09 2.32 2djrA4 GLU 64 HB3 0.04 -0.03 0.04 -0.04 1.99 1.99 2djrA4 GLU 64 HG2 0.04 -0.11 0.09 -0.04 2.34 2.31 2djrA4 GLU 64 HG3 0.05 0.23 0.17 -0.04 2.34 2.75 2djrA4 LYS 65 H 0.06 0.49 -0.39 -0.55 8.42 8.03 2djrA4 LYS 65 HA 0.04 -0.03 0.40 -0.75 4.32 3.97 2djrA4 LYS 65 HB2 0.04 0.17 0.15 -0.04 1.87 2.19 2djrA4 LYS 65 HB3 0.06 0.12 0.11 -0.04 1.79 2.05 2djrA4 LYS 65 HG2 0.04 -0.01 -0.05 -0.04 1.46 1.40 2djrA4 LYS 65 HG3 0.03 -0.05 0.06 -0.04 1.46 1.46 2djrA4 LYS 65 HD2 0.04 0.00 -0.02 -0.04 1.69 1.67 2djrA4 LYS 65 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.62 2djrA4 LYS 65 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 2djrA4 LYS 65 HE3 0.03 0.03 -0.12 -0.04 2.99 2.90 2djrA4 SER 66 H 0.12 0.51 -0.28 -0.55 8.46 8.27 2djrA4 SER 66 HA 0.05 0.06 0.55 -0.75 4.49 4.40 2djrA4 SER 66 HB2 0.30 0.09 0.10 -0.04 3.95 4.40 2djrA4 SER 66 HB3 0.19 -0.04 0.15 -0.04 3.93 4.19 2djrA4 GLY 67 H 0.03 0.38 -0.90 -0.55 8.43 7.39 2djrA4 GLY 67 HA2 0.01 -0.02 0.32 -0.51 4.01 3.80 2djrA4 GLY 67 HA3 -0.05 -0.04 0.32 -0.51 4.01 3.73 2djrA4 HIS 68 H 0.11 -0.01 -0.09 -0.55 8.41 7.88 2djrA4 HIS 68 HA 0.08 0.23 0.83 -0.75 4.63 5.02 2djrA4 HIS 68 HB2 0.13 0.09 -0.27 -0.04 3.26 3.17 2djrA4 HIS 68 HB3 0.18 -0.05 -0.29 -0.04 3.20 3.00 2djrA4 HIS 68 HD2 0.17 0.01 -0.11 -0.04 6.97 6.99 2djrA4 HIS 68 HE1 0.22 -0.10 -0.01 -0.04 7.75 7.82 2djrA4 GLY 69 H 0.14 -0.00 -0.07 -0.55 8.43 7.94 2djrA4 GLY 69 HA2 0.05 -0.01 0.30 -0.51 4.01 3.84 2djrA4 GLY 69 HA3 0.03 -0.01 0.30 -0.51 4.01 3.82 2djrA4 GLN 70 H -0.00 0.06 0.19 -0.55 8.47 8.17 2djrA4 GLN 70 HA -0.09 0.00 0.59 -0.75 4.36 4.11 2djrA4 GLN 70 HB2 -0.07 0.06 -0.01 -0.04 2.15 2.09 2djrA4 GLN 70 HB3 -0.04 -0.04 0.06 -0.04 2.02 1.97 2djrA4 GLN 70 HG2 -0.03 0.03 -0.21 -0.04 2.40 2.15 2djrA4 GLN 70 HG3 -0.03 -0.02 -0.12 -0.04 2.39 2.18 2djrA4 GLN 70 HE21 -0.01 -0.00 -0.02 -0.04 6.97 6.89 2djrA4 GLN 70 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.60 2djrA4 SER 71 H -0.24 0.09 0.17 -0.55 8.46 7.93 2djrA4 SER 71 HA -0.26 0.19 0.60 -0.75 4.49 4.28 2djrA4 SER 71 HB2 -0.89 -0.08 0.04 -0.04 3.95 2.98 2djrA4 SER 71 HB3 -1.15 0.04 0.03 -0.04 3.93 2.81 2djrA4 GLY 72 H -0.18 0.13 0.08 -0.55 8.43 7.91 2djrA4 GLY 72 HA2 -0.07 0.24 0.80 -0.51 4.01 4.47 2djrA4 GLY 72 HA3 -0.10 -0.04 0.28 -0.51 4.01 3.63 2djrA4 PRO 73 HA -0.03 0.11 0.35 -0.51 4.44 4.36 2djrA4 PRO 73 HB2 -0.02 0.02 0.03 -0.04 2.28 2.27 2djrA4 PRO 73 HB3 -0.02 0.05 0.08 -0.04 2.02 2.09 2djrA4 PRO 73 HG2 -0.02 0.02 0.00 -0.04 2.03 1.99 2djrA4 PRO 73 HG3 -0.01 0.06 0.06 -0.04 2.03 2.09 2djrA4 PRO 73 HD2 -0.03 0.06 0.22 -0.04 3.68 3.88 2djrA4 PRO 73 HD3 -0.03 0.20 0.14 -0.04 3.65 3.92 2djrA4 SER 74 H -0.05 -0.04 -0.64 -0.55 8.46 7.19 2djrA4 SER 74 HA -0.03 0.04 0.51 -0.75 4.49 4.26 2djrA4 SER 74 HB2 -0.05 0.00 -0.03 -0.04 3.95 3.83 2djrA4 SER 74 HB3 -0.03 0.02 -0.02 -0.04 3.93 3.86 2djrA4 SER 75 H -0.03 0.12 0.17 -0.55 8.46 8.18 2djrA4 SER 75 HA -0.03 0.12 0.38 -0.75 4.49 4.21 2djrA4 SER 75 HB2 -0.02 -0.07 0.11 -0.04 3.95 3.93 2djrA4 SER 75 HB3 -0.02 0.01 0.03 -0.04 3.93 3.91 2djrA4 GLY 76 H -0.03 0.09 -0.15 -0.55 8.43 7.79 2djrA4 GLY 76 HA2 -0.04 0.07 0.02 -0.51 4.01 3.55 2djrA4 GLY 76 HA3 -0.03 0.21 0.44 -0.51 4.01 4.12