============================================================================= 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 -1.202 -9.152 -0.575 -99.200 -91.000 HIS 27 0.900 -8.753 -2.322 6.041 -99.200 -91.000 TYR 29 0.840 -7.088 7.295 7.821 -99.200 -91.000 TYR 33 0.840 -3.088 4.745 1.023 -99.200 -91.000 PHE 34 1.000 -7.232 1.158 8.009 -99.200 -91.000 TYR 41 0.840 0.761 -13.514 0.569 -99.200 -91.000 HIS 48 0.900 2.501 2.145 0.503 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apqA19 ALA 23 HA 0.01 -0.11 -0.10 -0.75 4.34 3.38 1apqA19 ALA 23 HB3 -0.00 -0.08 -0.07 -0.04 1.41 1.21 1apqA19 VAL 24 H 0.00 0.06 -0.03 -0.55 8.24 7.72 1apqA19 VAL 24 HA 0.01 0.07 0.48 -0.75 4.13 3.93 1apqA19 VAL 24 HB 0.00 -0.03 0.14 -0.04 2.12 2.19 1apqA19 VAL 24 HG13 0.00 -0.00 -0.04 -0.04 0.97 0.89 1apqA19 VAL 24 HG23 0.00 -0.00 0.06 -0.04 0.95 0.96 1apqA19 ASP 25 H 0.01 0.97 -0.24 -0.55 8.40 8.59 1apqA19 ASP 25 HA 0.00 -0.04 0.41 -0.75 4.63 4.25 1apqA19 ASP 25 HB2 -0.00 0.01 -0.01 -0.04 2.71 2.67 1apqA19 ASP 25 HB3 -0.00 0.08 -0.09 -0.04 2.70 2.65 1apqA19 LEU 26 H 0.01 0.07 0.03 -0.55 8.37 7.93 1apqA19 LEU 26 HA 0.02 0.21 0.69 -0.75 4.35 4.52 1apqA19 LEU 26 HB2 0.01 -0.02 0.11 -0.04 1.64 1.70 1apqA19 LEU 26 HB3 0.03 0.11 0.25 -0.04 1.64 1.98 1apqA19 LEU 26 HG 0.01 -0.06 -0.10 -0.04 1.64 1.45 1apqA19 LEU 26 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 1apqA19 LEU 26 HD23 0.02 0.09 -0.07 -0.04 0.89 0.89 1apqA19 ASP 27 H 0.02 0.64 0.19 -0.55 8.40 8.70 1apqA19 ASP 27 HA 0.01 -0.19 0.31 -0.75 4.63 4.01 1apqA19 ASP 27 HB2 -0.00 0.00 0.13 -0.04 2.71 2.80 1apqA19 ASP 27 HB3 0.01 -0.02 0.04 -0.04 2.70 2.68 1apqA19 GLU 28 H -0.00 0.01 -0.55 -0.55 8.60 7.52 1apqA19 GLU 28 HA -0.06 0.21 0.48 -0.75 4.29 4.18 1apqA19 GLU 28 HB2 -0.04 0.12 -0.10 -0.04 2.09 2.03 1apqA19 GLU 28 HB3 -0.15 -0.13 -0.06 -0.04 1.99 1.60 1apqA19 GLU 28 HG2 -0.13 0.09 -0.01 -0.04 2.34 2.25 1apqA19 GLU 28 HG3 -0.14 -0.12 -0.18 -0.04 2.34 1.86 1apqA19 CYS 29 H -0.03 0.02 -0.27 -0.55 8.50 7.68 1apqA19 CYS 29 HA -0.03 0.20 0.45 -0.75 4.58 4.44 1apqA19 CYS 29 HB2 -0.31 -0.01 0.00 -0.04 2.97 2.61 1apqA19 CYS 29 HB3 0.00 -0.02 0.03 -0.04 2.97 2.95 1apqA19 ALA 30 H 0.02 0.23 -0.26 -0.55 8.40 7.84 1apqA19 ALA 30 HA 0.04 0.06 0.36 -0.75 4.34 4.05 1apqA19 ALA 30 HB3 0.08 0.07 0.16 -0.04 1.41 1.67 1apqA19 SER 31 H 0.12 0.55 0.38 -0.55 8.46 8.96 1apqA19 SER 31 HA 0.04 0.06 0.40 -0.75 4.49 4.24 1apqA19 SER 31 HB2 0.09 0.14 0.07 -0.04 3.95 4.21 1apqA19 SER 31 HB3 0.02 0.00 -0.03 -0.04 3.93 3.89 1apqA19 ARG 32 H 0.27 0.30 -0.22 -0.55 8.46 8.25 1apqA19 ARG 32 HA 0.35 0.01 0.25 -0.75 4.34 4.21 1apqA19 ARG 32 HB2 0.06 -0.30 -0.23 -0.04 1.90 1.39 1apqA19 ARG 32 HB3 0.07 0.22 0.23 -0.04 1.80 2.29 1apqA19 ARG 32 HG2 0.13 -0.13 -0.17 -0.04 1.67 1.47 1apqA19 ARG 32 HG3 0.04 -0.10 -0.01 -0.04 1.67 1.56 1apqA19 ARG 32 HD2 0.00 -0.09 -0.08 -0.04 3.22 3.02 1apqA19 ARG 32 HD3 0.03 0.23 -0.02 -0.04 3.22 3.43 1apqA19 SER 33 H 0.08 0.68 -0.09 -0.55 8.46 8.58 1apqA19 SER 33 HA 0.05 0.02 0.31 -0.75 4.49 4.11 1apqA19 SER 33 HB2 0.06 0.14 0.03 -0.04 3.95 4.14 1apqA19 SER 33 HB3 0.03 -0.03 0.05 -0.04 3.93 3.93 1apqA19 LYS 34 H 0.14 0.55 -0.49 -0.55 8.42 8.06 1apqA19 LYS 34 HA 0.06 -0.05 0.45 -0.75 4.32 4.03 1apqA19 LYS 34 HB2 0.11 0.06 0.13 -0.04 1.87 2.13 1apqA19 LYS 34 HB3 0.07 -0.02 0.11 -0.04 1.79 1.91 1apqA19 LYS 34 HG2 0.10 -0.06 0.04 -0.04 1.46 1.50 1apqA19 LYS 34 HG3 0.17 0.11 0.12 -0.04 1.46 1.81 1apqA19 LYS 34 HD2 0.26 -0.03 0.03 -0.04 1.69 1.91 1apqA19 LYS 34 HD3 0.20 0.02 0.05 -0.04 1.68 1.91 1apqA19 LYS 34 HE2 0.05 0.04 0.03 -0.04 2.99 3.07 1apqA19 LYS 34 HE3 0.09 -0.05 0.01 -0.04 2.99 2.99 1apqA19 SER 35 H 0.04 0.45 0.28 -0.55 8.46 8.68 1apqA19 SER 35 HA 0.02 0.31 0.25 -0.75 4.49 4.33 1apqA19 SER 35 HB2 0.02 -0.01 -0.00 -0.04 3.95 3.92 1apqA19 SER 35 HB3 0.02 0.06 0.10 -0.04 3.93 4.06 1apqA19 GLY 36 H 0.02 0.06 0.03 -0.55 8.43 7.99 1apqA19 GLY 36 HA2 0.01 0.02 0.22 -0.51 4.01 3.75 1apqA19 GLY 36 HA3 0.01 -0.02 0.24 -0.51 4.01 3.73 1apqA19 GLU 37 H 0.02 0.03 -0.71 -0.55 8.60 7.40 1apqA19 GLU 37 HA 0.01 -0.02 0.42 -0.75 4.29 3.94 1apqA19 GLU 37 HB2 0.02 0.22 0.08 -0.04 2.09 2.37 1apqA19 GLU 37 HB3 0.01 -0.01 0.03 -0.04 1.99 1.97 1apqA19 GLU 37 HG2 0.02 -0.00 -0.02 -0.04 2.34 2.30 1apqA19 GLU 37 HG3 0.02 -0.04 -0.08 -0.04 2.34 2.20 1apqA19 GLU 38 H 0.00 0.36 0.28 -0.55 8.60 8.70 1apqA19 GLU 38 HA -0.00 0.06 0.44 -0.75 4.29 4.03 1apqA19 GLU 38 HB2 -0.00 -0.04 0.23 -0.04 2.09 2.24 1apqA19 GLU 38 HB3 -0.00 -0.04 0.14 -0.04 1.99 2.05 1apqA19 GLU 38 HG2 0.00 0.21 0.15 -0.04 2.34 2.66 1apqA19 GLU 38 HG3 0.00 -0.08 0.07 -0.04 2.34 2.29 1apqA19 ASP 39 H -0.01 0.84 0.07 -0.55 8.40 8.75 1apqA19 ASP 39 HA -0.02 0.09 0.61 -0.75 4.63 4.56 1apqA19 ASP 39 HB2 -0.03 -0.02 0.03 -0.04 2.71 2.64 1apqA19 ASP 39 HB3 -0.02 -0.01 -0.12 -0.04 2.70 2.51 1apqA19 PRO 40 HA -0.03 0.15 0.47 -0.51 4.44 4.52 1apqA19 PRO 40 HB2 -0.02 0.00 0.10 -0.04 2.28 2.32 1apqA19 PRO 40 HB3 -0.01 0.02 0.01 -0.04 2.02 2.00 1apqA19 PRO 40 HG2 -0.02 0.01 0.04 -0.04 2.03 2.03 1apqA19 PRO 40 HG3 -0.01 -0.01 -0.01 -0.04 2.03 1.96 1apqA19 PRO 40 HD2 -0.01 0.12 -0.04 -0.04 3.68 3.70 1apqA19 PRO 40 HD3 -0.01 0.05 -0.17 -0.04 3.65 3.48 1apqA19 GLN 41 H -0.05 0.74 0.20 -0.55 8.47 8.82 1apqA19 GLN 41 HA -0.05 0.10 0.56 -0.75 4.36 4.22 1apqA19 GLN 41 HB2 -0.05 0.01 -0.19 -0.04 2.15 1.89 1apqA19 GLN 41 HB3 -0.05 0.08 -0.06 -0.04 2.02 1.96 1apqA19 GLN 41 HG2 -0.03 -0.04 -0.10 -0.04 2.40 2.19 1apqA19 GLN 41 HG3 -0.03 0.07 -0.06 -0.04 2.39 2.33 1apqA19 GLN 41 HE21 -0.02 0.44 -0.40 -0.04 6.97 6.95 1apqA19 GLN 41 HE22 -0.02 -0.04 -0.20 -0.04 7.69 7.38 1apqA19 PRO 42 HA -0.14 -0.05 0.43 -0.51 4.44 4.17 1apqA19 PRO 42 HB2 -0.07 0.15 -0.06 -0.04 2.28 2.26 1apqA19 PRO 42 HB3 -0.08 -0.01 0.08 -0.04 2.02 1.97 1apqA19 PRO 42 HG2 -0.05 0.09 0.08 -0.04 2.03 2.11 1apqA19 PRO 42 HG3 -0.05 0.02 0.07 -0.04 2.03 2.03 1apqA19 PRO 42 HD2 -0.05 0.09 0.18 -0.04 3.68 3.86 1apqA19 PRO 42 HD3 -0.06 0.12 0.12 -0.04 3.65 3.79 1apqA19 GLN 43 H -0.23 0.04 0.16 -0.55 8.47 7.89 1apqA19 GLN 43 HA -0.18 0.12 0.33 -0.75 4.36 3.89 1apqA19 GLN 43 HB2 -0.15 -0.11 0.07 -0.04 2.15 1.92 1apqA19 GLN 43 HB3 -0.34 -0.02 0.01 -0.04 2.02 1.62 1apqA19 GLN 43 HG2 -0.20 0.01 0.13 -0.04 2.40 2.30 1apqA19 GLN 43 HG3 0.02 -0.04 0.06 -0.04 2.39 2.38 1apqA19 GLN 43 HE21 -0.10 0.48 0.04 -0.04 6.97 7.35 1apqA19 GLN 43 HE22 -0.07 0.04 0.08 -0.04 7.69 7.69 1apqA19 CYS 44 H -0.03 -0.04 -0.18 -0.55 8.50 7.70 1apqA19 CYS 44 HA 0.25 0.01 0.48 -0.75 4.58 4.55 1apqA19 CYS 44 HB2 0.02 -0.04 -0.34 -0.04 2.97 2.56 1apqA19 CYS 44 HB3 0.07 0.02 -0.04 -0.04 2.97 2.98 1apqA19 GLN 45 H 0.06 0.44 0.17 -0.55 8.47 8.60 1apqA19 GLN 45 HA 0.04 0.13 0.28 -0.75 4.36 4.06 1apqA19 GLN 45 HB2 0.03 -0.03 0.15 -0.04 2.15 2.26 1apqA19 GLN 45 HB3 -0.07 -0.08 0.23 -0.04 2.02 2.06 1apqA19 GLN 45 HG2 0.16 0.06 -0.06 -0.04 2.40 2.52 1apqA19 GLN 45 HG3 0.05 0.03 0.07 -0.04 2.39 2.51 1apqA19 GLN 45 HE21 0.04 -0.03 0.12 -0.04 6.97 7.06 1apqA19 GLN 45 HE22 0.05 0.62 0.20 -0.04 7.69 8.52 1apqA19 HIS 46 H 0.04 0.02 -0.14 -0.55 8.41 7.78 1apqA19 HIS 46 HA -0.09 0.17 0.80 -0.75 4.63 4.75 1apqA19 HIS 46 HB2 -0.07 0.11 0.36 -0.04 3.26 3.62 1apqA19 HIS 46 HB3 -0.10 -0.01 0.09 -0.04 3.20 3.13 1apqA19 HIS 46 HD2 -0.13 0.07 -0.47 -0.04 6.97 6.40 1apqA19 HIS 46 HE1 -1.42 0.08 -0.08 -0.04 7.75 6.28 1apqA19 LEU 47 H 0.05 0.43 0.25 -0.55 8.37 8.56 1apqA19 LEU 47 HA -0.04 0.18 0.68 -0.75 4.35 4.41 1apqA19 LEU 47 HB2 -0.12 0.04 0.08 -0.04 1.64 1.60 1apqA19 LEU 47 HB3 -0.05 0.11 -0.18 -0.04 1.64 1.47 1apqA19 LEU 47 HG 0.01 -0.07 -0.23 -0.04 1.64 1.31 1apqA19 LEU 47 HD13 -0.17 -0.00 -0.31 -0.04 0.93 0.41 1apqA19 LEU 47 HD23 -0.05 0.01 -0.16 -0.04 0.89 0.64 1apqA19 CYS 48 H -0.11 0.20 0.16 -0.55 8.50 8.20 1apqA19 CYS 48 HA -0.00 0.15 0.74 -0.75 4.58 4.72 1apqA19 CYS 48 HB2 -0.10 0.01 -0.04 -0.04 2.97 2.80 1apqA19 CYS 48 HB3 -0.02 0.01 -0.14 -0.04 2.97 2.78 1apqA19 HIS 49 H -0.18 0.63 0.31 -0.55 8.41 8.63 1apqA19 HIS 49 HA -0.26 0.07 0.71 -0.75 4.63 4.39 1apqA19 HIS 49 HB2 -2.57 0.00 0.22 -0.04 3.26 0.87 1apqA19 HIS 49 HB3 -0.82 0.03 0.09 -0.04 3.20 2.46 1apqA19 HIS 49 HD2 -0.34 0.13 -0.39 -0.04 6.97 6.33 1apqA19 HIS 49 HE1 0.03 -0.03 -0.05 -0.04 7.75 7.66 1apqA19 ASN 50 H -0.02 0.13 0.10 -0.55 8.53 8.19 1apqA19 ASN 50 HA 0.18 0.20 0.72 -0.75 4.76 5.11 1apqA19 ASN 50 HB2 0.07 0.00 -0.03 -0.04 2.88 2.88 1apqA19 ASN 50 HB3 0.11 -0.00 -0.10 -0.04 2.79 2.76 1apqA19 ASN 50 HD21 0.04 -0.01 -0.21 -0.04 7.03 6.80 1apqA19 ASN 50 HD22 -0.00 0.11 -0.13 -0.04 7.74 7.68 1apqA19 TYR 51 H 0.30 0.42 0.34 -0.55 8.29 8.81 1apqA19 TYR 51 HA 0.10 0.04 0.33 -0.75 4.56 4.28 1apqA19 TYR 51 HB2 0.14 -0.03 0.18 -0.04 3.06 3.31 1apqA19 TYR 51 HB3 0.30 0.14 -0.28 -0.04 2.98 3.10 1apqA19 TYR 51 HD2 0.11 -0.05 -0.31 -0.04 7.15 6.85 1apqA19 TYR 51 HE2 -0.01 -0.08 -0.14 -0.04 6.85 6.58 1apqA19 VAL 52 H -0.13 0.17 0.14 -0.55 8.24 7.86 1apqA19 VAL 52 HA -0.14 0.04 0.66 -0.75 4.13 3.94 1apqA19 VAL 52 HB -0.08 0.01 0.13 -0.04 2.12 2.13 1apqA19 VAL 52 HG13 -0.19 0.02 0.03 -0.04 0.97 0.78 1apqA19 VAL 52 HG23 -0.09 0.02 0.03 -0.04 0.95 0.86 1apqA19 GLY 53 H -0.15 0.14 0.20 -0.55 8.43 8.08 1apqA19 GLY 53 HA2 -0.10 0.02 0.35 -0.51 4.01 3.77 1apqA19 GLY 53 HA3 -0.24 0.14 0.46 -0.51 4.01 3.87 1apqA19 GLY 54 H -0.16 0.19 -0.67 -0.55 8.43 7.25 1apqA19 GLY 54 HA2 0.08 -0.00 0.16 -0.51 4.01 3.74 1apqA19 GLY 54 HA3 0.07 0.12 0.42 -0.51 4.01 4.10 1apqA19 TYR 55 H -0.10 0.49 0.24 -0.55 8.29 8.37 1apqA19 TYR 55 HA 0.31 0.08 0.48 -0.75 4.56 4.67 1apqA19 TYR 55 HB2 0.03 0.02 0.12 -0.04 3.06 3.19 1apqA19 TYR 55 HB3 0.11 0.24 0.29 -0.04 2.98 3.58 1apqA19 TYR 55 HD2 0.08 -0.07 -0.28 -0.04 7.15 6.84 1apqA19 TYR 55 HE2 0.16 0.13 0.01 -0.04 6.85 7.11 1apqA19 PHE 56 H -0.06 0.68 0.36 -0.55 8.34 8.77 1apqA19 PHE 56 HA -0.08 0.14 0.81 -0.75 4.62 4.73 1apqA19 PHE 56 HB2 -0.15 0.06 0.14 -0.04 3.15 3.17 1apqA19 PHE 56 HB3 -0.31 0.01 -0.02 -0.04 3.06 2.71 1apqA19 PHE 56 HD2 -0.39 0.05 -0.13 -0.04 7.28 6.77 1apqA19 PHE 56 HE2 -0.52 0.02 -0.07 -0.04 7.38 6.76 1apqA19 PHE 56 HZ -0.27 -0.02 -0.02 -0.04 7.32 6.98 1apqA19 CYS 57 H 0.14 0.19 0.17 -0.55 8.50 8.45 1apqA19 CYS 57 HA 0.11 0.15 0.83 -0.75 4.58 4.91 1apqA19 CYS 57 HB2 0.06 0.01 -0.01 -0.04 2.97 2.99 1apqA19 CYS 57 HB3 0.07 0.01 0.17 -0.04 2.97 3.18 1apqA19 SER 58 H 0.06 0.70 0.40 -0.55 8.46 9.07 1apqA19 SER 58 HA 0.09 0.03 0.31 -0.75 4.49 4.17 1apqA19 SER 58 HB2 0.12 -0.00 -0.16 -0.04 3.95 3.87 1apqA19 SER 58 HB3 0.16 -0.02 0.10 -0.04 3.93 4.13 1apqA19 CYS 59 H 0.06 0.28 0.15 -0.55 8.50 8.45 1apqA19 CYS 59 HA 0.09 0.05 0.79 -0.75 4.58 4.76 1apqA19 CYS 59 HB2 -0.03 0.10 -0.17 -0.04 2.97 2.83 1apqA19 CYS 59 HB3 -0.23 0.03 -0.03 -0.04 2.97 2.69 1apqA19 ARG 60 H 0.64 0.06 0.09 -0.55 8.46 8.71 1apqA19 ARG 60 HA 0.07 0.08 0.47 -0.75 4.34 4.20 1apqA19 ARG 60 HB2 -0.10 -0.03 0.03 -0.04 1.90 1.76 1apqA19 ARG 60 HB3 0.09 0.11 0.05 -0.04 1.80 2.00 1apqA19 ARG 60 HG2 -0.07 0.02 0.04 -0.04 1.67 1.62 1apqA19 ARG 60 HG3 -0.28 -0.07 0.06 -0.04 1.67 1.34 1apqA19 ARG 60 HD2 -0.08 0.02 0.01 -0.04 3.22 3.13 1apqA19 ARG 60 HD3 -0.23 0.01 0.01 -0.04 3.22 2.97 1apqA19 PRO 61 HA 0.11 0.08 0.49 -0.51 4.44 4.61 1apqA19 PRO 61 HB2 0.07 0.02 -0.00 -0.04 2.28 2.33 1apqA19 PRO 61 HB3 0.06 0.01 0.13 -0.04 2.02 2.18 1apqA19 PRO 61 HG2 0.05 0.03 0.09 -0.04 2.03 2.16 1apqA19 PRO 61 HG3 0.06 0.06 0.12 -0.04 2.03 2.22 1apqA19 PRO 61 HD2 0.08 0.09 0.21 -0.04 3.68 4.01 1apqA19 PRO 61 HD3 0.06 0.13 0.24 -0.04 3.65 4.05 1apqA19 GLY 62 H 0.08 0.12 0.19 -0.55 8.43 8.27 1apqA19 GLY 62 HA2 0.00 -0.00 0.35 -0.51 4.01 3.85 1apqA19 GLY 62 HA3 -0.01 0.07 0.58 -0.51 4.01 4.14 1apqA19 TYR 63 H 0.23 0.27 -0.09 -0.55 8.29 8.15 1apqA19 TYR 63 HA 0.03 0.06 0.85 -0.75 4.56 4.75 1apqA19 TYR 63 HB2 0.12 0.08 -0.07 -0.04 3.06 3.15 1apqA19 TYR 63 HB3 0.00 -0.07 -0.11 -0.04 2.98 2.76 1apqA19 TYR 63 HD2 0.11 0.06 -0.52 -0.04 7.15 6.76 1apqA19 TYR 63 HE2 0.07 -0.00 -0.11 -0.04 6.85 6.77 1apqA19 GLU 64 H 0.12 0.71 0.29 -0.55 8.60 9.17 1apqA19 GLU 64 HA 0.04 0.10 0.79 -0.75 4.29 4.47 1apqA19 GLU 64 HB2 0.03 -0.01 -0.03 -0.04 2.09 2.04 1apqA19 GLU 64 HB3 0.02 0.05 0.02 -0.04 1.99 2.04 1apqA19 GLU 64 HG2 0.04 0.07 -0.43 -0.04 2.34 1.98 1apqA19 GLU 64 HG3 0.02 -0.04 -0.08 -0.04 2.34 2.19 1apqA19 LEU 65 H 0.01 0.13 0.08 -0.55 8.37 8.04 1apqA19 LEU 65 HA -0.02 0.15 0.41 -0.75 4.35 4.13 1apqA19 LEU 65 HB2 -0.00 0.01 -0.02 -0.04 1.64 1.58 1apqA19 LEU 65 HB3 -0.01 -0.11 -0.23 -0.04 1.64 1.25 1apqA19 LEU 65 HG -0.02 -0.04 -0.18 -0.04 1.64 1.36 1apqA19 LEU 65 HD13 0.01 0.06 -0.22 -0.04 0.93 0.73 1apqA19 LEU 65 HD23 -0.02 -0.02 -0.46 -0.04 0.89 0.34 1apqA19 GLN 66 H 0.01 0.75 0.34 -0.55 8.47 9.02 1apqA19 GLN 66 HA 0.01 0.14 0.78 -0.75 4.36 4.53 1apqA19 GLN 66 HB2 0.02 0.02 0.13 -0.04 2.15 2.29 1apqA19 GLN 66 HB3 0.02 -0.02 0.09 -0.04 2.02 2.06 1apqA19 GLN 66 HG2 0.03 0.06 -0.10 -0.04 2.40 2.34 1apqA19 GLN 66 HG3 0.03 -0.01 -0.10 -0.04 2.39 2.27 1apqA19 GLN 66 HE21 0.03 0.39 -0.29 -0.04 6.97 7.07 1apqA19 GLN 66 HE22 0.02 -0.04 -0.23 -0.04 7.69 7.40 1apqA19 GLU 67 H 0.00 0.23 0.10 -0.55 8.60 8.39 1apqA19 GLU 67 HA -0.00 0.09 0.38 -0.75 4.29 4.01 1apqA19 GLU 67 HB2 0.02 0.08 0.07 -0.04 2.09 2.22 1apqA19 GLU 67 HB3 0.01 0.05 0.14 -0.04 1.99 2.15 1apqA19 GLU 67 HG2 0.01 0.05 0.03 -0.04 2.34 2.39 1apqA19 GLU 67 HG3 0.02 -0.07 -0.20 -0.04 2.34 2.04 1apqA19 ASP 68 H -0.01 0.37 -1.31 -0.55 8.40 6.91 1apqA19 ASP 68 HA -0.02 -0.01 0.05 -0.75 4.63 3.90 1apqA19 ASP 68 HB2 -0.03 0.20 0.10 -0.04 2.71 2.94 1apqA19 ASP 68 HB3 -0.03 0.01 0.10 -0.04 2.70 2.73 1apqA19 ARG 69 H -0.04 0.04 -0.84 -0.55 8.46 7.06 1apqA19 ARG 69 HA -0.22 0.17 0.31 -0.75 4.34 3.85 1apqA19 ARG 69 HB2 -0.16 0.04 0.02 -0.04 1.90 1.75 1apqA19 ARG 69 HB3 -0.05 0.07 0.01 -0.04 1.80 1.79 1apqA19 ARG 69 HG2 0.03 -0.02 0.14 -0.04 1.67 1.77 1apqA19 ARG 69 HG3 0.18 -0.00 -0.01 -0.04 1.67 1.80 1apqA19 ARG 69 HD2 0.19 0.04 -0.01 -0.04 3.22 3.40 1apqA19 ARG 69 HD3 0.06 0.03 0.01 -0.04 3.22 3.28 1apqA19 HIS 70 H 0.00 0.07 0.01 -0.55 8.41 7.94 1apqA19 HIS 70 HA 0.05 0.08 0.66 -0.75 4.63 4.66 1apqA19 HIS 70 HB2 0.04 -0.08 -0.04 -0.04 3.26 3.14 1apqA19 HIS 70 HB3 0.04 0.19 -0.03 -0.04 3.20 3.35 1apqA19 HIS 70 HD2 0.20 -0.15 -0.32 -0.04 6.97 6.65 1apqA19 HIS 70 HE1 0.09 -0.02 -0.06 -0.04 7.75 7.72 1apqA19 SER 71 H 0.11 0.09 0.17 -0.55 8.46 8.29 1apqA19 SER 71 HA 0.04 0.09 0.55 -0.75 4.49 4.42 1apqA19 SER 71 HB2 0.05 -0.04 0.20 -0.04 3.95 4.11 1apqA19 SER 71 HB3 0.04 0.11 0.03 -0.04 3.93 4.07 1apqA19 CYS 72 H -0.06 0.16 0.26 -0.55 8.50 8.31 1apqA19 CYS 72 HA -0.02 0.21 0.80 -0.75 4.58 4.82 1apqA19 CYS 72 HB2 -0.63 -0.03 0.02 -0.04 2.97 2.28 1apqA19 CYS 72 HB3 -0.15 0.06 -0.14 -0.04 2.97 2.71 1apqA19 GLN 73 H 0.09 0.63 0.30 -0.55 8.47 8.94 1apqA19 GLN 73 HA 0.19 0.13 0.52 -0.75 4.36 4.45 1apqA19 GLN 73 HB2 0.05 0.03 -0.04 -0.04 2.15 2.15 1apqA19 GLN 73 HB3 0.05 -0.03 0.11 -0.04 2.02 2.11 1apqA19 GLN 73 HG2 0.05 -0.03 -0.44 -0.04 2.40 1.94 1apqA19 GLN 73 HG3 0.04 -0.02 -0.06 -0.04 2.39 2.30 1apqA19 GLN 73 HE21 0.09 0.56 0.33 -0.04 6.97 7.92 1apqA19 GLN 73 HE22 0.08 -0.05 0.08 -0.04 7.69 7.75 1apqA19 ALA 74 H 0.02 0.13 0.14 -0.55 8.40 8.15 1apqA19 ALA 74 HA -0.43 0.24 0.70 -0.75 4.34 4.09 1apqA19 ALA 74 HB3 -0.32 0.00 0.13 -0.04 1.41 1.19 1apqA19 GLU 75 H -0.09 0.64 -0.06 -0.55 8.60 8.55 1apqA19 GLU 75 HA -0.04 0.13 0.30 -0.75 4.29 3.92 1apqA19 GLU 75 HB2 0.01 -0.04 -0.14 -0.04 2.09 1.88 1apqA19 GLU 75 HB3 -0.00 0.00 -0.02 -0.04 1.99 1.93 1apqA19 GLU 75 HG2 -0.01 0.09 -0.02 -0.04 2.34 2.36 1apqA19 GLU 75 HG3 0.01 -0.04 -0.68 -0.04 2.34 1.58