============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 24 0.900 -1.264 -9.394 -0.485 -99.200 -91.000 HIS 27 0.900 -8.585 -2.313 5.149 -99.200 -91.000 TYR 29 0.840 -6.771 6.932 7.903 -99.200 -91.000 TYR 33 0.840 -4.503 4.683 -0.205 -99.200 -91.000 PHE 34 1.000 -6.684 1.102 7.571 -99.200 -91.000 TYR 41 0.840 0.772 -13.779 0.455 -99.200 -91.000 HIS 48 0.900 4.314 1.792 0.930 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apqA4 ALA 23 HA 0.00 -0.09 0.17 -0.75 4.34 3.67 1apqA4 ALA 23 HB3 0.00 -0.04 -0.05 -0.04 1.41 1.29 1apqA4 VAL 24 H 0.00 0.07 0.06 -0.55 8.24 7.83 1apqA4 VAL 24 HA 0.00 0.09 0.47 -0.75 4.13 3.94 1apqA4 VAL 24 HB 0.00 -0.06 0.13 -0.04 2.12 2.16 1apqA4 VAL 24 HG13 0.00 0.00 -0.04 -0.04 0.97 0.89 1apqA4 VAL 24 HG23 0.00 0.01 0.06 -0.04 0.95 0.98 1apqA4 ASP 25 H 0.00 0.04 -0.14 -0.55 8.40 7.76 1apqA4 ASP 25 HA 0.01 0.10 0.42 -0.75 4.63 4.40 1apqA4 ASP 25 HB2 0.00 0.01 0.10 -0.04 2.71 2.78 1apqA4 ASP 25 HB3 0.00 0.01 0.07 -0.04 2.70 2.75 1apqA4 LEU 26 H 0.01 0.60 -0.17 -0.55 8.37 8.26 1apqA4 LEU 26 HA 0.02 0.14 0.30 -0.75 4.35 4.05 1apqA4 LEU 26 HB2 0.04 -0.24 -0.44 -0.04 1.64 0.96 1apqA4 LEU 26 HB3 0.02 0.38 -0.14 -0.04 1.64 1.86 1apqA4 LEU 26 HG 0.04 -0.14 -0.33 -0.04 1.64 1.17 1apqA4 LEU 26 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.80 1apqA4 LEU 26 HD23 0.02 0.01 0.06 -0.04 0.89 0.93 1apqA4 ASP 27 H 0.01 0.04 0.17 -0.55 8.40 8.08 1apqA4 ASP 27 HA 0.00 0.15 0.67 -0.75 4.63 4.70 1apqA4 ASP 27 HB2 -0.01 0.16 -0.14 -0.04 2.71 2.67 1apqA4 ASP 27 HB3 -0.02 -0.12 0.06 -0.04 2.70 2.58 1apqA4 GLU 28 H -0.04 0.20 0.06 -0.55 8.60 8.27 1apqA4 GLU 28 HA -0.08 -0.02 0.21 -0.75 4.29 3.65 1apqA4 GLU 28 HB2 -0.20 -0.01 -0.49 -0.04 2.09 1.35 1apqA4 GLU 28 HB3 -0.08 -0.14 0.07 -0.04 1.99 1.80 1apqA4 GLU 28 HG2 -0.12 -0.09 0.05 -0.04 2.34 2.13 1apqA4 GLU 28 HG3 -0.20 0.05 -0.02 -0.04 2.34 2.13 1apqA4 CYS 29 H -0.37 0.06 0.15 -0.55 8.50 7.80 1apqA4 CYS 29 HA -0.41 0.04 0.25 -0.75 4.58 3.70 1apqA4 CYS 29 HB2 -0.67 0.05 0.07 -0.04 2.97 2.38 1apqA4 CYS 29 HB3 -2.10 -0.04 -0.11 -0.04 2.97 0.68 1apqA4 ALA 30 H -0.10 0.33 -0.35 -0.55 8.40 7.74 1apqA4 ALA 30 HA -0.06 0.18 0.77 -0.75 4.34 4.48 1apqA4 ALA 30 HB3 -0.06 -0.02 -0.07 -0.04 1.41 1.21 1apqA4 SER 31 H -0.02 0.04 0.17 -0.55 8.46 8.11 1apqA4 SER 31 HA 0.00 0.14 0.61 -0.75 4.49 4.49 1apqA4 SER 31 HB2 0.01 0.13 0.01 -0.04 3.95 4.06 1apqA4 SER 31 HB3 -0.00 -0.05 0.07 -0.04 3.93 3.91 1apqA4 ARG 32 H 0.03 -0.05 0.08 -0.55 8.46 7.96 1apqA4 ARG 32 HA 0.12 -0.11 0.23 -0.75 4.34 3.83 1apqA4 ARG 32 HB2 0.07 0.28 -0.30 -0.04 1.90 1.90 1apqA4 ARG 32 HB3 0.11 -0.18 -0.01 -0.04 1.80 1.68 1apqA4 ARG 32 HG2 0.27 0.07 -0.09 -0.04 1.67 1.88 1apqA4 ARG 32 HG3 0.22 -0.19 -0.10 -0.04 1.67 1.55 1apqA4 ARG 32 HD2 0.06 0.02 -0.41 -0.04 3.22 2.86 1apqA4 ARG 32 HD3 0.04 -0.04 -1.01 -0.04 3.22 2.16 1apqA4 SER 33 H 0.05 -0.00 0.05 -0.55 8.46 8.02 1apqA4 SER 33 HA 0.01 0.29 0.58 -0.75 4.49 4.61 1apqA4 SER 33 HB2 -0.02 0.02 0.01 -0.04 3.95 3.92 1apqA4 SER 33 HB3 -0.02 -0.03 -0.03 -0.04 3.93 3.80 1apqA4 LYS 34 H 0.01 0.02 0.06 -0.55 8.42 7.95 1apqA4 LYS 34 HA 0.00 0.12 0.50 -0.75 4.32 4.19 1apqA4 LYS 34 HB2 0.00 -0.04 0.21 -0.04 1.87 2.00 1apqA4 LYS 34 HB3 -0.00 0.02 0.03 -0.04 1.79 1.81 1apqA4 LYS 34 HG2 -0.01 0.02 -0.03 -0.04 1.46 1.40 1apqA4 LYS 34 HG3 -0.02 0.01 0.12 -0.04 1.46 1.53 1apqA4 LYS 34 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.59 1apqA4 LYS 34 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 1apqA4 LYS 34 HE2 -0.02 -0.00 0.01 -0.04 2.99 2.93 1apqA4 LYS 34 HE3 -0.02 -0.03 0.02 -0.04 2.99 2.92 1apqA4 SER 35 H 0.01 0.47 -0.03 -0.55 8.46 8.36 1apqA4 SER 35 HA 0.02 0.14 0.40 -0.75 4.49 4.30 1apqA4 SER 35 HB2 0.01 -0.13 0.21 -0.04 3.95 3.99 1apqA4 SER 35 HB3 0.01 -0.09 0.15 -0.04 3.93 3.96 1apqA4 GLY 36 H 0.02 0.68 0.30 -0.55 8.43 8.89 1apqA4 GLY 36 HA2 0.01 0.07 0.55 -0.51 4.01 4.13 1apqA4 GLY 36 HA3 0.01 0.00 0.20 -0.51 4.01 3.71 1apqA4 GLU 37 H 0.01 0.16 0.14 -0.55 8.60 8.36 1apqA4 GLU 37 HA 0.01 0.17 0.82 -0.75 4.29 4.54 1apqA4 GLU 37 HB2 0.00 0.01 0.03 -0.04 2.09 2.09 1apqA4 GLU 37 HB3 0.01 -0.03 0.08 -0.04 1.99 2.01 1apqA4 GLU 37 HG2 0.01 -0.02 -0.05 -0.04 2.34 2.23 1apqA4 GLU 37 HG3 0.00 0.00 -0.02 -0.04 2.34 2.29 1apqA4 GLU 38 H 0.01 0.14 0.12 -0.55 8.60 8.31 1apqA4 GLU 38 HA 0.00 0.04 0.30 -0.75 4.29 3.87 1apqA4 GLU 38 HB2 0.00 0.11 0.03 -0.04 2.09 2.19 1apqA4 GLU 38 HB3 0.00 0.00 0.15 -0.04 1.99 2.10 1apqA4 GLU 38 HG2 0.00 -0.07 -0.18 -0.04 2.34 2.05 1apqA4 GLU 38 HG3 0.00 0.01 -0.02 -0.04 2.34 2.28 1apqA4 ASP 39 H 0.01 0.12 -0.25 -0.55 8.40 7.72 1apqA4 ASP 39 HA 0.00 0.04 0.54 -0.75 4.63 4.46 1apqA4 ASP 39 HB2 0.00 0.10 -0.16 -0.04 2.71 2.61 1apqA4 ASP 39 HB3 0.00 0.00 -0.25 -0.04 2.70 2.41 1apqA4 PRO 40 HA -0.02 0.03 0.55 -0.51 4.44 4.48 1apqA4 PRO 40 HB2 0.03 0.09 0.07 -0.04 2.28 2.43 1apqA4 PRO 40 HB3 0.02 -0.03 0.21 -0.04 2.02 2.18 1apqA4 PRO 40 HG2 0.05 -0.06 0.04 -0.04 2.03 2.03 1apqA4 PRO 40 HG3 0.05 0.24 0.18 -0.04 2.03 2.46 1apqA4 PRO 40 HD2 0.02 -0.13 -0.13 -0.04 3.68 3.40 1apqA4 PRO 40 HD3 0.01 0.16 0.05 -0.04 3.65 3.83 1apqA4 GLN 41 H -0.10 0.00 0.20 -0.55 8.47 8.02 1apqA4 GLN 41 HA -0.01 0.05 0.41 -0.75 4.36 4.05 1apqA4 GLN 41 HB2 -0.01 0.04 0.13 -0.04 2.15 2.27 1apqA4 GLN 41 HB3 -0.08 -0.08 0.18 -0.04 2.02 2.00 1apqA4 GLN 41 HG2 -0.40 0.31 -0.07 -0.04 2.40 2.20 1apqA4 GLN 41 HG3 -0.25 0.09 0.12 -0.04 2.39 2.31 1apqA4 GLN 41 HE21 -0.29 0.12 0.09 -0.04 6.97 6.85 1apqA4 GLN 41 HE22 -0.35 -0.11 0.14 -0.04 7.69 7.33 1apqA4 PRO 42 HA 0.02 0.03 0.31 -0.51 4.44 4.30 1apqA4 PRO 42 HB2 -0.46 0.06 -0.09 -0.04 2.28 1.75 1apqA4 PRO 42 HB3 -0.21 -0.06 0.08 -0.04 2.02 1.79 1apqA4 PRO 42 HG2 -0.12 0.01 0.04 -0.04 2.03 1.92 1apqA4 PRO 42 HG3 -0.06 0.03 0.07 -0.04 2.03 2.02 1apqA4 PRO 42 HD2 0.11 0.10 0.18 -0.04 3.68 4.03 1apqA4 PRO 42 HD3 0.02 0.14 0.20 -0.04 3.65 3.96 1apqA4 GLN 43 H 0.03 0.00 0.07 -0.55 8.47 8.02 1apqA4 GLN 43 HA 0.28 0.15 0.49 -0.75 4.36 4.53 1apqA4 GLN 43 HB2 0.05 0.01 0.12 -0.04 2.15 2.29 1apqA4 GLN 43 HB3 0.03 -0.09 0.21 -0.04 2.02 2.13 1apqA4 GLN 43 HG2 -0.01 0.08 -0.03 -0.04 2.40 2.40 1apqA4 GLN 43 HG3 -0.09 0.03 0.03 -0.04 2.39 2.32 1apqA4 GLN 43 HE21 -0.00 0.58 0.15 -0.04 6.97 7.66 1apqA4 GLN 43 HE22 -0.02 -0.08 0.05 -0.04 7.69 7.60 1apqA4 CYS 44 H 0.07 0.29 0.15 -0.55 8.50 8.45 1apqA4 CYS 44 HA 0.18 -0.07 0.35 -0.75 4.58 4.28 1apqA4 CYS 44 HB2 0.10 -0.14 0.16 -0.04 2.97 3.05 1apqA4 CYS 44 HB3 0.21 0.34 0.45 -0.04 2.97 3.94 1apqA4 GLN 45 H 0.06 0.64 0.28 -0.55 8.47 8.90 1apqA4 GLN 45 HA 0.05 0.07 0.48 -0.75 4.36 4.21 1apqA4 GLN 45 HB2 -0.03 -0.07 0.32 -0.04 2.15 2.33 1apqA4 GLN 45 HB3 0.07 0.06 0.02 -0.04 2.02 2.13 1apqA4 GLN 45 HG2 0.01 -0.08 0.06 -0.04 2.40 2.36 1apqA4 GLN 45 HG3 0.05 0.05 0.07 -0.04 2.39 2.52 1apqA4 GLN 45 HE21 0.06 0.41 -0.05 -0.04 6.97 7.35 1apqA4 GLN 45 HE22 0.06 -0.04 -0.17 -0.04 7.69 7.50 1apqA4 HIS 46 H 0.08 0.03 -0.05 -0.55 8.41 7.93 1apqA4 HIS 46 HA -0.09 0.17 0.74 -0.75 4.63 4.70 1apqA4 HIS 46 HB2 -0.05 0.10 0.34 -0.04 3.26 3.61 1apqA4 HIS 46 HB3 -0.09 -0.01 0.14 -0.04 3.20 3.19 1apqA4 HIS 46 HD2 -0.14 0.03 -0.36 -0.04 6.97 6.45 1apqA4 HIS 46 HE1 -1.37 0.09 -0.07 -0.04 7.75 6.35 1apqA4 LEU 47 H 0.07 0.52 0.26 -0.55 8.37 8.68 1apqA4 LEU 47 HA -0.13 0.17 0.69 -0.75 4.35 4.33 1apqA4 LEU 47 HB2 -0.01 -0.07 -0.26 -0.04 1.64 1.27 1apqA4 LEU 47 HB3 -0.19 -0.04 -0.23 -0.04 1.64 1.13 1apqA4 LEU 47 HG -0.11 0.02 -0.14 -0.04 1.64 1.37 1apqA4 LEU 47 HD13 -0.03 -0.01 -0.18 -0.04 0.93 0.67 1apqA4 LEU 47 HD23 -0.34 -0.01 -0.00 -0.04 0.89 0.50 1apqA4 CYS 48 H -0.26 0.22 0.17 -0.55 8.50 8.07 1apqA4 CYS 48 HA -0.10 0.29 0.94 -0.75 4.58 4.96 1apqA4 CYS 48 HB2 -0.31 -0.00 -0.18 -0.04 2.97 2.44 1apqA4 CYS 48 HB3 -0.34 -0.02 -0.08 -0.04 2.97 2.49 1apqA4 HIS 49 H -0.16 0.79 0.16 -0.55 8.41 8.66 1apqA4 HIS 49 HA -0.24 0.07 0.72 -0.75 4.63 4.42 1apqA4 HIS 49 HB2 -2.40 -0.06 -0.03 -0.04 3.26 0.73 1apqA4 HIS 49 HB3 -0.66 0.06 -0.03 -0.04 3.20 2.53 1apqA4 HIS 49 HD2 -0.36 0.00 -0.55 -0.04 6.97 6.01 1apqA4 HIS 49 HE1 -0.02 -0.01 -0.10 -0.04 7.75 7.58 1apqA4 ASN 50 H 0.03 0.12 0.15 -0.55 8.53 8.28 1apqA4 ASN 50 HA 0.29 0.12 0.69 -0.75 4.76 5.10 1apqA4 ASN 50 HB2 0.06 -0.20 -0.01 -0.04 2.88 2.69 1apqA4 ASN 50 HB3 0.10 0.13 -0.14 -0.04 2.79 2.83 1apqA4 ASN 50 HD21 0.10 -0.16 -0.20 -0.04 7.03 6.73 1apqA4 ASN 50 HD22 0.09 0.25 0.05 -0.04 7.74 8.08 1apqA4 TYR 51 H 0.20 0.73 0.36 -0.55 8.29 9.03 1apqA4 TYR 51 HA 0.11 0.06 0.46 -0.75 4.56 4.42 1apqA4 TYR 51 HB2 0.13 -0.09 0.20 -0.04 3.06 3.26 1apqA4 TYR 51 HB3 0.32 0.06 -0.17 -0.04 2.98 3.14 1apqA4 TYR 51 HD2 0.20 -0.09 0.05 -0.04 7.15 7.27 1apqA4 TYR 51 HE2 0.08 -0.05 -0.24 -0.04 6.85 6.60 1apqA4 VAL 52 H 0.04 0.10 0.16 -0.55 8.24 7.99 1apqA4 VAL 52 HA -0.13 0.10 0.61 -0.75 4.13 3.95 1apqA4 VAL 52 HB -0.00 0.01 0.15 -0.04 2.12 2.24 1apqA4 VAL 52 HG13 0.02 0.01 0.02 -0.04 0.97 0.98 1apqA4 VAL 52 HG23 -0.05 0.02 0.06 -0.04 0.95 0.94 1apqA4 GLY 53 H -0.15 0.15 0.16 -0.55 8.43 8.05 1apqA4 GLY 53 HA2 -0.11 0.01 0.41 -0.51 4.01 3.81 1apqA4 GLY 53 HA3 -0.20 0.10 0.43 -0.51 4.01 3.84 1apqA4 GLY 54 H -0.49 0.48 -0.88 -0.55 8.43 6.99 1apqA4 GLY 54 HA2 -0.05 -0.08 0.42 -0.51 4.01 3.78 1apqA4 GLY 54 HA3 -0.16 0.06 0.38 -0.51 4.01 3.79 1apqA4 TYR 55 H -0.36 0.24 0.20 -0.55 8.29 7.82 1apqA4 TYR 55 HA 0.41 0.19 1.07 -0.75 4.56 5.48 1apqA4 TYR 55 HB2 0.03 0.07 -0.17 -0.04 3.06 2.95 1apqA4 TYR 55 HB3 0.06 -0.20 -0.18 -0.04 2.98 2.63 1apqA4 TYR 55 HD2 0.04 0.03 -0.12 -0.04 7.15 7.06 1apqA4 TYR 55 HE2 0.05 0.13 0.02 -0.04 6.85 7.01 1apqA4 PHE 56 H 0.31 0.65 0.35 -0.55 8.34 9.10 1apqA4 PHE 56 HA 0.13 0.22 0.81 -0.75 4.62 5.02 1apqA4 PHE 56 HB2 0.01 -0.04 0.23 -0.04 3.15 3.31 1apqA4 PHE 56 HB3 -0.09 -0.00 0.07 -0.04 3.06 3.00 1apqA4 PHE 56 HD2 -0.06 0.10 -0.01 -0.04 7.28 7.27 1apqA4 PHE 56 HE2 -0.24 -0.00 -0.12 -0.04 7.38 6.98 1apqA4 PHE 56 HZ -0.29 -0.02 -0.06 -0.04 7.32 6.90 1apqA4 CYS 57 H 0.42 0.18 0.23 -0.55 8.50 8.78 1apqA4 CYS 57 HA 0.09 0.10 0.85 -0.75 4.58 4.87 1apqA4 CYS 57 HB2 0.14 0.09 0.09 -0.04 2.97 3.26 1apqA4 CYS 57 HB3 0.10 -0.06 0.19 -0.04 2.97 3.16 1apqA4 SER 58 H 0.08 0.78 0.33 -0.55 8.46 9.11 1apqA4 SER 58 HA 0.14 0.04 0.45 -0.75 4.49 4.37 1apqA4 SER 58 HB2 0.25 -0.01 -0.16 -0.04 3.95 3.98 1apqA4 SER 58 HB3 0.20 -0.02 0.12 -0.04 3.93 4.19 1apqA4 CYS 59 H 0.10 0.23 0.15 -0.55 8.50 8.44 1apqA4 CYS 59 HA 0.17 0.04 0.84 -0.75 4.58 4.87 1apqA4 CYS 59 HB2 0.10 0.19 -0.16 -0.04 2.97 3.05 1apqA4 CYS 59 HB3 0.03 0.05 -0.08 -0.04 2.97 2.92 1apqA4 ARG 60 H 0.64 0.08 0.10 -0.55 8.46 8.73 1apqA4 ARG 60 HA 0.07 0.12 0.62 -0.75 4.34 4.40 1apqA4 ARG 60 HB2 -0.14 -0.02 0.07 -0.04 1.90 1.76 1apqA4 ARG 60 HB3 0.01 0.09 0.07 -0.04 1.80 1.93 1apqA4 ARG 60 HG2 -0.20 0.03 0.01 -0.04 1.67 1.47 1apqA4 ARG 60 HG3 -0.06 0.02 0.03 -0.04 1.67 1.62 1apqA4 ARG 60 HD2 -0.02 -0.05 -0.22 -0.04 3.22 2.89 1apqA4 ARG 60 HD3 -0.35 -0.06 0.02 -0.04 3.22 2.79 1apqA4 PRO 61 HA 0.11 0.05 0.38 -0.51 4.44 4.47 1apqA4 PRO 61 HB2 0.07 0.04 -0.01 -0.04 2.28 2.34 1apqA4 PRO 61 HB3 0.06 0.01 0.11 -0.04 2.02 2.15 1apqA4 PRO 61 HG2 0.05 0.04 0.08 -0.04 2.03 2.16 1apqA4 PRO 61 HG3 0.06 0.05 0.10 -0.04 2.03 2.20 1apqA4 PRO 61 HD2 0.06 0.10 0.19 -0.04 3.68 3.99 1apqA4 PRO 61 HD3 0.06 0.14 0.23 -0.04 3.65 4.04 1apqA4 GLY 62 H 0.08 0.11 0.16 -0.55 8.43 8.24 1apqA4 GLY 62 HA2 -0.01 -0.01 0.30 -0.51 4.01 3.77 1apqA4 GLY 62 HA3 -0.01 0.12 0.55 -0.51 4.01 4.16 1apqA4 TYR 63 H 0.22 0.29 -0.05 -0.55 8.29 8.20 1apqA4 TYR 63 HA 0.01 -0.02 0.72 -0.75 4.56 4.51 1apqA4 TYR 63 HB2 0.08 0.03 -0.13 -0.04 3.06 3.00 1apqA4 TYR 63 HB3 -0.08 -0.01 -0.26 -0.04 2.98 2.59 1apqA4 TYR 63 HD2 0.08 0.09 -0.53 -0.04 7.15 6.75 1apqA4 TYR 63 HE2 0.08 -0.02 -0.06 -0.04 6.85 6.81 1apqA4 GLU 64 H 0.09 0.65 0.27 -0.55 8.60 9.07 1apqA4 GLU 64 HA 0.05 0.14 0.81 -0.75 4.29 4.53 1apqA4 GLU 64 HB2 0.02 -0.17 0.02 -0.04 2.09 1.92 1apqA4 GLU 64 HB3 0.02 0.11 -0.00 -0.04 1.99 2.07 1apqA4 GLU 64 HG2 0.03 -0.09 -0.46 -0.04 2.34 1.79 1apqA4 GLU 64 HG3 0.01 0.01 -0.09 -0.04 2.34 2.24 1apqA4 LEU 65 H 0.02 0.16 0.10 -0.55 8.37 8.10 1apqA4 LEU 65 HA -0.02 0.14 0.49 -0.75 4.35 4.20 1apqA4 LEU 65 HB2 0.02 -0.01 0.08 -0.04 1.64 1.69 1apqA4 LEU 65 HB3 -0.01 0.11 -0.12 -0.04 1.64 1.58 1apqA4 LEU 65 HG 0.01 -0.08 -0.31 -0.04 1.64 1.23 1apqA4 LEU 65 HD13 0.05 0.03 -0.22 -0.04 0.93 0.75 1apqA4 LEU 65 HD23 -0.02 -0.01 -0.66 -0.04 0.89 0.17 1apqA4 GLN 66 H -0.01 0.52 0.34 -0.55 8.47 8.77 1apqA4 GLN 66 HA -0.00 0.18 0.65 -0.75 4.36 4.43 1apqA4 GLN 66 HB2 0.00 -0.13 0.16 -0.04 2.15 2.15 1apqA4 GLN 66 HB3 0.00 -0.03 0.20 -0.04 2.02 2.15 1apqA4 GLN 66 HG2 0.01 0.21 0.19 -0.04 2.40 2.76 1apqA4 GLN 66 HG3 0.01 0.00 0.07 -0.04 2.39 2.43 1apqA4 GLN 66 HE21 0.01 0.45 -0.09 -0.04 6.97 7.30 1apqA4 GLN 66 HE22 0.01 -0.17 -0.12 -0.04 7.69 7.36 1apqA4 GLU 67 H -0.01 0.19 0.16 -0.55 8.60 8.40 1apqA4 GLU 67 HA -0.02 0.14 0.27 -0.75 4.29 3.92 1apqA4 GLU 67 HB2 -0.01 -0.01 0.07 -0.04 2.09 2.10 1apqA4 GLU 67 HB3 -0.01 0.07 0.09 -0.04 1.99 2.09 1apqA4 GLU 67 HG2 -0.01 0.05 0.05 -0.04 2.34 2.40 1apqA4 GLU 67 HG3 -0.01 0.03 0.08 -0.04 2.34 2.40 1apqA4 ASP 68 H -0.02 -0.02 -0.46 -0.55 8.40 7.34 1apqA4 ASP 68 HA -0.04 0.18 0.49 -0.75 4.63 4.50 1apqA4 ASP 68 HB2 0.14 0.10 0.08 -0.04 2.71 3.00 1apqA4 ASP 68 HB3 0.04 0.03 0.07 -0.04 2.70 2.80 1apqA4 ARG 69 H -0.10 0.52 -0.31 -0.55 8.46 8.02 1apqA4 ARG 69 HA -0.08 0.05 0.17 -0.75 4.34 3.73 1apqA4 ARG 69 HB2 -0.05 -0.05 0.12 -0.04 1.90 1.88 1apqA4 ARG 69 HB3 -0.10 0.04 -0.16 -0.04 1.80 1.54 1apqA4 ARG 69 HG2 -0.21 0.03 -0.10 -0.04 1.67 1.36 1apqA4 ARG 69 HG3 -0.56 0.09 0.04 -0.04 1.67 1.19 1apqA4 ARG 69 HD2 0.04 -0.10 0.10 -0.04 3.22 3.21 1apqA4 ARG 69 HD3 -0.00 -0.04 0.04 -0.04 3.22 3.17 1apqA4 HIS 70 H -0.14 -0.16 -0.43 -0.55 8.41 7.14 1apqA4 HIS 70 HA 0.04 0.27 0.82 -0.75 4.63 5.01 1apqA4 HIS 70 HB2 0.02 -0.08 -0.08 -0.04 3.26 3.09 1apqA4 HIS 70 HB3 0.03 -0.05 -0.10 -0.04 3.20 3.03 1apqA4 HIS 70 HD2 0.08 0.36 -0.38 -0.04 6.97 6.98 1apqA4 HIS 70 HE1 0.02 -0.04 0.00 -0.04 7.75 7.69 1apqA4 SER 71 H 0.04 -0.07 0.04 -0.55 8.46 7.92 1apqA4 SER 71 HA 0.02 0.15 0.51 -0.75 4.49 4.42 1apqA4 SER 71 HB2 0.02 -0.11 0.20 -0.04 3.95 4.02 1apqA4 SER 71 HB3 0.02 0.09 0.00 -0.04 3.93 4.00 1apqA4 CYS 72 H -0.10 0.23 0.13 -0.55 8.50 8.22 1apqA4 CYS 72 HA -0.10 0.21 0.55 -0.75 4.58 4.49 1apqA4 CYS 72 HB2 -0.95 0.01 0.15 -0.04 2.97 2.14 1apqA4 CYS 72 HB3 -0.77 0.04 -0.04 -0.04 2.97 2.16 1apqA4 GLN 73 H 0.02 0.40 0.09 -0.55 8.47 8.43 1apqA4 GLN 73 HA 0.16 0.19 0.76 -0.75 4.36 4.71 1apqA4 GLN 73 HB2 0.04 0.05 0.04 -0.04 2.15 2.23 1apqA4 GLN 73 HB3 0.05 -0.01 0.02 -0.04 2.02 2.04 1apqA4 GLN 73 HG2 0.02 -0.02 0.04 -0.04 2.40 2.40 1apqA4 GLN 73 HG3 0.02 -0.09 -0.14 -0.04 2.39 2.15 1apqA4 GLN 73 HE21 0.01 0.73 -0.16 -0.04 6.97 7.50 1apqA4 GLN 73 HE22 0.01 -0.07 -0.05 -0.04 7.69 7.53 1apqA4 ALA 74 H 0.05 0.17 0.09 -0.55 8.40 8.16 1apqA4 ALA 74 HA -0.38 0.23 0.69 -0.75 4.34 4.13 1apqA4 ALA 74 HB3 -0.31 0.01 0.19 -0.04 1.41 1.27 1apqA4 GLU 75 H -0.00 0.41 0.08 -0.55 8.60 8.54 1apqA4 GLU 75 HA -0.00 0.03 0.06 -0.75 4.29 3.62 1apqA4 GLU 75 HB2 -0.03 0.16 0.29 -0.04 2.09 2.47 1apqA4 GLU 75 HB3 -0.01 -0.02 0.03 -0.04 1.99 1.94 1apqA4 GLU 75 HG2 -0.07 0.09 -0.52 -0.04 2.34 1.80 1apqA4 GLU 75 HG3 -0.03 -0.00 -0.08 -0.04 2.34 2.18