============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 4 0.840 -1.330 153.020 -41.271 -99.200 -91.000 TYR 13 0.840 9.599 144.033 -34.988 -99.200 -91.000 TYR 32 0.840 2.643 136.393 -36.621 -99.200 -91.000 TYR 45 0.840 5.794 154.389 -49.457 -99.200 -91.000 TYR 51 0.840 10.584 156.567 -48.149 -99.200 -91.000 HIS 55 0.900 17.200 164.959 -45.467 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qanR1 GLU 19 HA -0.24 0.01 0.15 -0.75 4.29 3.46 2qanR1 GLU 19 HB2 -0.15 0.05 0.00 -0.04 2.09 1.95 2qanR1 GLU 19 HB3 -0.12 -0.07 -0.06 -0.04 1.99 1.70 2qanR1 GLU 19 HG2 -0.23 -0.02 -0.02 -0.04 2.34 2.02 2qanR1 GLU 19 HG3 -0.37 0.03 0.01 -0.04 2.34 1.96 2qanR1 ILE 20 H -0.07 -0.10 0.19 -0.55 8.25 7.71 2qanR1 ILE 20 HA -0.05 0.15 0.63 -0.75 4.18 4.16 2qanR1 ILE 20 HB -0.05 -0.03 0.04 -0.04 1.89 1.81 2qanR1 ILE 20 HG12 -0.08 -0.00 -0.03 -0.04 1.49 1.34 2qanR1 ILE 20 HG13 -0.06 0.00 -0.13 -0.04 1.21 0.98 2qanR1 ILE 20 HG23 -0.12 -0.01 -0.23 -0.04 0.93 0.54 2qanR1 ILE 20 HD13 -0.06 -0.01 -0.05 -0.04 0.88 0.72 2qanR1 ASP 21 H -0.06 0.01 0.22 -0.55 8.40 8.03 2qanR1 ASP 21 HA -0.06 0.21 0.89 -0.75 4.63 4.92 2qanR1 ASP 21 HB2 -0.10 0.07 -0.02 -0.04 2.71 2.62 2qanR1 ASP 21 HB3 -0.10 -0.00 0.07 -0.04 2.70 2.62 2qanR1 TYR 22 H -0.35 0.11 0.16 -0.55 8.29 7.66 2qanR1 TYR 22 HA -0.03 0.28 0.70 -0.75 4.56 4.75 2qanR1 TYR 22 HB2 -0.04 0.09 0.02 -0.04 3.06 3.08 2qanR1 TYR 22 HB3 -0.05 0.02 0.06 -0.04 2.98 2.97 2qanR1 TYR 22 HD2 -0.02 0.04 -0.12 -0.04 7.15 7.00 2qanR1 TYR 22 HE2 -0.01 0.03 0.00 -0.04 6.85 6.83 2qanR1 LYS 23 H -0.77 0.02 0.07 -0.55 8.42 7.18 2qanR1 LYS 23 HA -0.01 0.16 0.40 -0.75 4.32 4.13 2qanR1 LYS 23 HB2 -0.21 -0.02 -0.01 -0.04 1.87 1.60 2qanR1 LYS 23 HB3 -0.11 0.06 0.10 -0.04 1.79 1.80 2qanR1 LYS 23 HG2 -0.24 0.08 0.05 -0.04 1.46 1.32 2qanR1 LYS 23 HG3 -1.32 -0.10 0.12 -0.04 1.46 0.12 2qanR1 LYS 23 HD2 -0.40 -0.08 0.06 -0.04 1.69 1.23 2qanR1 LYS 23 HD3 -0.22 0.05 0.02 -0.04 1.68 1.49 2qanR1 LYS 23 HE2 -0.18 0.05 0.03 -0.04 2.99 2.85 2qanR1 LYS 23 HE3 -0.97 -0.03 0.06 -0.04 2.99 2.01 2qanR1 ASP 24 H -0.12 0.01 -0.53 -0.55 8.40 7.21 2qanR1 ASP 24 HA -0.04 0.07 0.41 -0.75 4.63 4.33 2qanR1 ASP 24 HB2 -0.07 -0.02 0.05 -0.04 2.71 2.63 2qanR1 ASP 24 HB3 -0.04 0.17 0.08 -0.04 2.70 2.87 2qanR1 ILE 25 H 0.00 0.80 0.17 -0.55 8.25 8.67 2qanR1 ILE 25 HA 0.03 0.10 0.25 -0.75 4.18 3.81 2qanR1 ILE 25 HB 0.03 0.05 0.10 -0.04 1.89 2.03 2qanR1 ILE 25 HG12 0.01 0.07 0.18 -0.04 1.49 1.71 2qanR1 ILE 25 HG13 0.01 -0.08 -0.14 -0.04 1.21 0.96 2qanR1 ILE 25 HG23 0.04 0.06 0.06 -0.04 0.93 1.05 2qanR1 ILE 25 HD13 0.02 0.01 0.03 -0.04 0.88 0.90 2qanR1 ALA 26 H 0.00 -0.02 -0.54 -0.55 8.40 7.30 2qanR1 ALA 26 HA 0.01 0.16 0.49 -0.75 4.34 4.24 2qanR1 ALA 26 HB3 0.00 -0.00 0.03 -0.04 1.41 1.39 2qanR1 THR 27 H 0.02 0.15 -0.05 -0.55 8.28 7.86 2qanR1 THR 27 HA 0.05 0.08 0.45 -0.75 4.39 4.22 2qanR1 THR 27 HB 0.04 0.13 0.09 -0.04 4.32 4.54 2qanR1 THR 27 HG23 0.13 -0.00 0.00 -0.04 1.22 1.31 2qanR1 LEU 28 H 0.06 0.30 -0.26 -0.55 8.37 7.92 2qanR1 LEU 28 HA 0.25 0.08 0.48 -0.75 4.35 4.41 2qanR1 LEU 28 HB2 0.05 0.07 -0.03 -0.04 1.64 1.69 2qanR1 LEU 28 HB3 0.06 0.01 -0.06 -0.04 1.64 1.62 2qanR1 LEU 28 HG 0.03 0.12 -0.05 -0.04 1.64 1.69 2qanR1 LEU 28 HD13 0.03 -0.01 -0.19 -0.04 0.93 0.72 2qanR1 LEU 28 HD23 -0.00 0.01 -0.06 -0.04 0.89 0.79 2qanR1 LYS 29 H 0.05 0.35 -0.28 -0.55 8.42 7.98 2qanR1 LYS 29 HA 0.03 0.06 0.28 -0.75 4.32 3.94 2qanR1 LYS 29 HB2 0.02 0.23 0.20 -0.04 1.87 2.28 2qanR1 LYS 29 HB3 0.00 -0.01 -0.02 -0.04 1.79 1.72 2qanR1 LYS 29 HG2 0.01 -0.01 0.10 -0.04 1.46 1.52 2qanR1 LYS 29 HG3 0.02 0.01 0.07 -0.04 1.46 1.51 2qanR1 LYS 29 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 2qanR1 LYS 29 HD3 0.01 -0.04 0.02 -0.04 1.68 1.62 2qanR1 LYS 29 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 2qanR1 LYS 29 HE3 0.01 0.12 0.02 -0.04 2.99 3.10 2qanR1 ASN 30 H 0.02 0.13 -1.11 -0.55 8.53 7.03 2qanR1 ASN 30 HA -0.13 0.07 0.58 -0.75 4.76 4.53 2qanR1 ASN 30 HB2 -0.45 0.18 0.08 -0.04 2.88 2.64 2qanR1 ASN 30 HB3 -0.42 -0.09 0.06 -0.04 2.79 2.31 2qanR1 ASN 30 HD21 -0.06 -0.05 -0.00 -0.04 7.03 6.87 2qanR1 ASN 30 HD22 -0.13 -0.04 0.02 -0.04 7.74 7.55 2qanR1 TYR 31 H 0.14 0.53 -0.06 -0.55 8.29 8.36 2qanR1 TYR 31 HA 0.00 0.13 0.81 -0.75 4.56 4.75 2qanR1 TYR 31 HB2 -0.00 0.06 0.21 -0.04 3.06 3.29 2qanR1 TYR 31 HB3 0.00 -0.04 0.20 -0.04 2.98 3.10 2qanR1 TYR 31 HD2 -0.00 0.06 0.08 -0.04 7.15 7.25 2qanR1 TYR 31 HE2 -0.01 -0.01 0.01 -0.04 6.85 6.81 2qanR1 ILE 32 H 0.01 0.37 -0.59 -0.55 8.25 7.50 2qanR1 ILE 32 HA 0.05 0.09 0.74 -0.75 4.18 4.30 2qanR1 ILE 32 HB 0.03 -0.02 -0.03 -0.04 1.89 1.83 2qanR1 ILE 32 HG12 0.05 0.05 -0.08 -0.04 1.49 1.46 2qanR1 ILE 32 HG13 0.08 0.01 -0.82 -0.04 1.21 0.44 2qanR1 ILE 32 HG23 0.03 0.12 -0.18 -0.04 0.93 0.86 2qanR1 ILE 32 HD13 0.04 -0.04 -0.21 -0.04 0.88 0.63 2qanR1 THR 33 H 0.02 0.38 0.03 -0.55 8.28 8.16 2qanR1 THR 33 HA 0.01 0.13 0.44 -0.75 4.39 4.22 2qanR1 THR 33 HB 0.01 0.00 0.07 -0.04 4.32 4.36 2qanR1 THR 33 HG23 0.02 0.08 -0.13 -0.04 1.22 1.16 2qanR1 GLU 34 H 0.01 0.15 0.10 -0.55 8.60 8.31 2qanR1 GLU 34 HA 0.01 0.18 0.41 -0.75 4.29 4.14 2qanR1 GLU 34 HB2 0.01 -0.03 0.16 -0.04 2.09 2.20 2qanR1 GLU 34 HB3 0.01 0.03 0.19 -0.04 1.99 2.18 2qanR1 GLU 34 HG2 0.00 0.01 0.07 -0.04 2.34 2.38 2qanR1 GLU 34 HG3 0.00 0.09 0.07 -0.04 2.34 2.46 2qanR1 SER 35 H 0.02 0.49 -0.98 -0.55 8.46 7.44 2qanR1 SER 35 HA 0.03 0.13 0.75 -0.75 4.49 4.63 2qanR1 SER 35 HB2 0.02 0.00 -0.12 -0.04 3.95 3.81 2qanR1 SER 35 HB3 0.03 -0.04 0.13 -0.04 3.93 4.00 2qanR1 GLY 36 H 0.03 0.46 0.01 -0.55 8.43 8.38 2qanR1 GLY 36 HA2 0.04 0.11 0.17 -0.51 4.01 3.82 2qanR1 GLY 36 HA3 0.05 0.06 0.47 -0.51 4.01 4.09 2qanR1 LYS 37 H 0.03 0.07 -0.49 -0.55 8.42 7.47 2qanR1 LYS 37 HA 0.03 0.07 0.39 -0.75 4.32 4.06 2qanR1 LYS 37 HB2 0.03 0.06 0.03 -0.04 1.87 1.95 2qanR1 LYS 37 HB3 0.03 0.01 0.08 -0.04 1.79 1.87 2qanR1 LYS 37 HG2 0.03 -0.09 -0.11 -0.04 1.46 1.24 2qanR1 LYS 37 HG3 0.02 -0.04 -0.21 -0.04 1.46 1.19 2qanR1 LYS 37 HD2 0.02 -0.05 -0.06 -0.04 1.69 1.55 2qanR1 LYS 37 HD3 0.02 0.04 -0.06 -0.04 1.68 1.64 2qanR1 LYS 37 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 2qanR1 LYS 37 HE3 0.03 0.02 0.00 -0.04 2.99 3.00 2qanR1 ILE 38 H 0.02 0.04 0.17 -0.55 8.25 7.94 2qanR1 ILE 38 HA 0.05 0.28 0.73 -0.75 4.18 4.49 2qanR1 ILE 38 HB 0.04 0.12 0.10 -0.04 1.89 2.11 2qanR1 ILE 38 HG12 0.03 -0.06 -0.13 -0.04 1.49 1.28 2qanR1 ILE 38 HG13 0.01 -0.02 -0.05 -0.04 1.21 1.12 2qanR1 ILE 38 HG23 0.01 0.01 0.07 -0.04 0.93 0.98 2qanR1 ILE 38 HD13 0.01 -0.04 0.08 -0.04 0.88 0.89 2qanR1 VAL 39 H 0.08 0.39 -0.17 -0.55 8.24 7.99 2qanR1 VAL 39 HA 0.04 0.03 0.41 -0.75 4.13 3.86 2qanR1 VAL 39 HB 0.04 0.03 -0.01 -0.04 2.12 2.13 2qanR1 VAL 39 HG13 0.02 0.02 -0.27 -0.04 0.97 0.69 2qanR1 VAL 39 HG23 0.14 0.05 -0.02 -0.04 0.95 1.08 2qanR1 PRO 40 HA 0.03 0.08 0.37 -0.51 4.44 4.41 2qanR1 PRO 40 HB2 0.03 -0.12 0.01 -0.04 2.28 2.15 2qanR1 PRO 40 HB3 0.02 -0.02 0.12 -0.04 2.02 2.10 2qanR1 PRO 40 HG2 0.02 0.03 0.06 -0.04 2.03 2.10 2qanR1 PRO 40 HG3 0.02 0.10 0.08 -0.04 2.03 2.18 2qanR1 PRO 40 HD2 0.03 0.08 0.15 -0.04 3.68 3.90 2qanR1 PRO 40 HD3 0.03 0.23 0.22 -0.04 3.65 4.09 2qanR1 SER 41 H 0.03 0.11 0.14 -0.55 8.46 8.20 2qanR1 SER 41 HA 0.06 0.22 0.50 -0.75 4.49 4.52 2qanR1 SER 41 HB2 0.03 0.04 0.03 -0.04 3.95 4.01 2qanR1 SER 41 HB3 0.02 -0.07 0.07 -0.04 3.93 3.90 2qanR1 ARG 42 H 0.03 0.05 -0.07 -0.55 8.46 7.91 2qanR1 ARG 42 HA 0.02 0.14 0.48 -0.75 4.34 4.22 2qanR1 ARG 42 HB2 0.01 0.05 0.06 -0.04 1.90 1.99 2qanR1 ARG 42 HB3 0.01 0.00 0.08 -0.04 1.80 1.85 2qanR1 ARG 42 HG2 0.02 -0.14 0.01 -0.04 1.67 1.51 2qanR1 ARG 42 HG3 0.02 0.07 -0.19 -0.04 1.67 1.52 2qanR1 ARG 42 HD2 0.01 0.03 -0.01 -0.04 3.22 3.21 2qanR1 ARG 42 HD3 0.01 -0.02 0.02 -0.04 3.22 3.19 2qanR1 ILE 43 H 0.03 0.13 -0.56 -0.55 8.25 7.30 2qanR1 ILE 43 HA 0.02 0.18 0.71 -0.75 4.18 4.34 2qanR1 ILE 43 HB 0.02 0.09 0.05 -0.04 1.89 2.01 2qanR1 ILE 43 HG12 0.01 0.04 -0.14 -0.04 1.49 1.36 2qanR1 ILE 43 HG13 0.02 -0.18 -0.10 -0.04 1.21 0.90 2qanR1 ILE 43 HG23 0.01 0.01 0.06 -0.04 0.93 0.97 2qanR1 ILE 43 HD13 0.01 0.01 -0.00 -0.04 0.88 0.86 2qanR1 THR 44 H 0.04 -0.12 -0.57 -0.55 8.28 7.08 2qanR1 THR 44 HA 0.03 0.13 0.47 -0.75 4.39 4.27 2qanR1 THR 44 HB 0.16 -0.13 0.07 -0.04 4.32 4.38 2qanR1 THR 44 HG23 0.05 0.07 -0.02 -0.04 1.22 1.28 2qanR1 GLY 45 H 0.04 -0.02 -0.04 -0.55 8.43 7.86 2qanR1 GLY 45 HA2 0.03 0.00 0.38 -0.51 4.01 3.92 2qanR1 GLY 45 HA3 0.04 0.05 0.39 -0.51 4.01 3.99 2qanR1 THR 46 H 0.10 0.48 -0.87 -0.55 8.28 7.44 2qanR1 THR 46 HA 0.12 -0.08 0.34 -0.75 4.39 4.02 2qanR1 THR 46 HB 0.16 0.06 0.05 -0.04 4.32 4.55 2qanR1 THR 46 HG23 0.10 -0.02 -0.09 -0.04 1.22 1.17 2qanR1 ARG 47 H 0.15 0.04 0.16 -0.55 8.46 8.25 2qanR1 ARG 47 HA -0.01 0.17 0.47 -0.75 4.34 4.21 2qanR1 ARG 47 HB2 -0.24 -0.08 0.11 -0.04 1.90 1.65 2qanR1 ARG 47 HB3 -0.22 -0.11 0.14 -0.04 1.80 1.56 2qanR1 ARG 47 HG2 -0.04 0.07 0.10 -0.04 1.67 1.75 2qanR1 ARG 47 HG3 0.06 0.04 0.11 -0.04 1.67 1.84 2qanR1 ARG 47 HD2 -0.04 0.06 0.04 -0.04 3.22 3.23 2qanR1 ARG 47 HD3 -0.23 0.01 0.04 -0.04 3.22 3.00 2qanR1 ALA 48 H -0.06 0.16 0.21 -0.55 8.40 8.16 2qanR1 ALA 48 HA -0.01 0.15 0.47 -0.75 4.34 4.19 2qanR1 ALA 48 HB3 -0.04 0.02 0.13 -0.04 1.41 1.48 2qanR1 LYS 49 H -0.13 0.11 0.03 -0.55 8.42 7.88 2qanR1 LYS 49 HA -0.06 0.08 0.36 -0.75 4.32 3.95 2qanR1 LYS 49 HB2 -0.15 0.03 0.12 -0.04 1.87 1.83 2qanR1 LYS 49 HB3 -0.40 -0.06 0.07 -0.04 1.79 1.36 2qanR1 LYS 49 HG2 -0.04 0.04 -0.26 -0.04 1.46 1.15 2qanR1 LYS 49 HG3 -0.06 0.02 0.03 -0.04 1.46 1.41 2qanR1 LYS 49 HD2 -0.16 0.00 0.01 -0.04 1.69 1.49 2qanR1 LYS 49 HD3 -0.39 -0.01 -0.04 -0.04 1.68 1.19 2qanR1 LYS 49 HE2 0.01 0.02 -0.01 -0.04 2.99 2.96 2qanR1 LYS 49 HE3 0.07 0.02 -0.04 -0.04 2.99 3.00 2qanR1 TYR 50 H -0.17 -0.01 -0.48 -0.55 8.29 7.08 2qanR1 TYR 50 HA -0.05 0.10 0.49 -0.75 4.56 4.35 2qanR1 TYR 50 HB2 -0.03 0.03 0.03 -0.04 3.06 3.04 2qanR1 TYR 50 HB3 -0.07 0.09 -0.02 -0.04 2.98 2.94 2qanR1 TYR 50 HD2 -0.02 -0.01 -0.02 -0.04 7.15 7.05 2qanR1 TYR 50 HE2 -0.01 0.02 -0.01 -0.04 6.85 6.81 2qanR1 GLN 51 H 0.05 0.63 -0.09 -0.55 8.47 8.51 2qanR1 GLN 51 HA -0.03 0.03 0.33 -0.75 4.36 3.94 2qanR1 GLN 51 HB2 0.02 0.13 0.03 -0.04 2.15 2.29 2qanR1 GLN 51 HB3 0.00 0.03 0.19 -0.04 2.02 2.21 2qanR1 GLN 51 HG2 0.01 -0.11 -0.03 -0.04 2.40 2.23 2qanR1 GLN 51 HG3 -0.00 -0.02 -0.24 -0.04 2.39 2.09 2qanR1 GLN 51 HE21 -0.01 0.12 -0.01 -0.04 6.97 7.03 2qanR1 GLN 51 HE22 -0.02 -0.09 0.06 -0.04 7.69 7.60 2qanR1 ARG 52 H 0.00 0.49 -0.28 -0.55 8.46 8.12 2qanR1 ARG 52 HA -0.01 0.03 0.45 -0.75 4.34 4.05 2qanR1 ARG 52 HB2 -0.00 0.11 0.13 -0.04 1.90 2.09 2qanR1 ARG 52 HB3 -0.01 -0.03 0.00 -0.04 1.80 1.72 2qanR1 ARG 52 HG2 -0.01 -0.04 -0.01 -0.04 1.67 1.58 2qanR1 ARG 52 HG3 -0.01 0.10 -0.04 -0.04 1.67 1.68 2qanR1 ARG 52 HD2 -0.01 -0.00 -0.01 -0.04 3.22 3.16 2qanR1 ARG 52 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.11 2qanR1 GLN 53 H 0.02 0.36 -0.01 -0.55 8.47 8.29 2qanR1 GLN 53 HA -0.01 -0.04 0.38 -0.75 4.36 3.93 2qanR1 GLN 53 HB2 0.05 0.02 0.21 -0.04 2.15 2.38 2qanR1 GLN 53 HB3 0.03 0.18 0.17 -0.04 2.02 2.36 2qanR1 GLN 53 HG2 -0.01 0.01 0.02 -0.04 2.40 2.38 2qanR1 GLN 53 HG3 0.01 -0.07 0.08 -0.04 2.39 2.38 2qanR1 GLN 53 HE21 0.07 -0.06 0.01 -0.04 6.97 6.96 2qanR1 GLN 53 HE22 0.11 0.02 0.03 -0.04 7.69 7.81 2qanR1 LEU 54 H -0.04 0.65 -0.22 -0.55 8.37 8.21 2qanR1 LEU 54 HA -0.11 0.00 0.25 -0.75 4.35 3.74 2qanR1 LEU 54 HB2 -0.21 0.06 0.08 -0.04 1.64 1.53 2qanR1 LEU 54 HB3 -0.15 0.08 0.11 -0.04 1.64 1.64 2qanR1 LEU 54 HG -0.29 -0.03 0.01 -0.04 1.64 1.29 2qanR1 LEU 54 HD13 -1.24 -0.02 -0.00 -0.04 0.93 -0.38 2qanR1 LEU 54 HD23 -0.17 0.00 -0.14 -0.04 0.89 0.55 2qanR1 ALA 55 H -0.05 0.52 -0.12 -0.55 8.40 8.20 2qanR1 ALA 55 HA -0.04 0.03 0.38 -0.75 4.34 3.96 2qanR1 ALA 55 HB3 -0.03 0.03 0.13 -0.04 1.41 1.50 2qanR1 ARG 56 H -0.04 0.48 -0.21 -0.55 8.46 8.15 2qanR1 ARG 56 HA -0.08 -0.04 0.38 -0.75 4.34 3.84 2qanR1 ARG 56 HB2 -0.03 0.23 0.13 -0.04 1.90 2.18 2qanR1 ARG 56 HB3 -0.04 -0.05 -0.06 -0.04 1.80 1.60 2qanR1 ARG 56 HG2 -0.05 -0.05 0.03 -0.04 1.67 1.55 2qanR1 ARG 56 HG3 -0.04 -0.00 0.03 -0.04 1.67 1.61 2qanR1 ARG 56 HD2 -0.02 0.01 -0.01 -0.04 3.22 3.16 2qanR1 ARG 56 HD3 -0.02 -0.04 -0.02 -0.04 3.22 3.09 2qanR1 ALA 57 H -0.03 0.49 -0.30 -0.55 8.40 8.01 2qanR1 ALA 57 HA 0.05 -0.10 0.23 -0.75 4.34 3.76 2qanR1 ALA 57 HB3 0.00 0.08 -0.25 -0.04 1.41 1.20 2qanR1 ILE 58 H -0.04 0.50 -0.22 -0.55 8.25 7.94 2qanR1 ILE 58 HA -0.02 0.02 0.38 -0.75 4.18 3.80 2qanR1 ILE 58 HB -0.04 0.11 0.15 -0.04 1.89 2.06 2qanR1 ILE 58 HG12 0.01 -0.07 -0.03 -0.04 1.49 1.36 2qanR1 ILE 58 HG13 -0.03 0.19 0.03 -0.04 1.21 1.36 2qanR1 ILE 58 HG23 -0.03 -0.01 -0.10 -0.04 0.93 0.76 2qanR1 ILE 58 HD13 0.04 -0.02 0.01 -0.04 0.88 0.87 2qanR1 LYS 59 H -0.11 0.56 -0.09 -0.55 8.42 8.22 2qanR1 LYS 59 HA -0.21 0.05 0.43 -0.75 4.32 3.84 2qanR1 LYS 59 HB2 -0.20 0.06 0.20 -0.04 1.87 1.89 2qanR1 LYS 59 HB3 -0.35 -0.06 -0.01 -0.04 1.79 1.33 2qanR1 LYS 59 HG2 -0.09 -0.02 0.01 -0.04 1.46 1.32 2qanR1 LYS 59 HG3 -0.09 0.19 -0.05 -0.04 1.46 1.48 2qanR1 LYS 59 HD2 -0.08 -0.03 -0.04 -0.04 1.69 1.50 2qanR1 LYS 59 HD3 -0.05 -0.03 -0.02 -0.04 1.68 1.54 2qanR1 LYS 59 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2qanR1 LYS 59 HE3 -0.03 0.01 -0.09 -0.04 2.99 2.83 2qanR1 ARG 60 H -0.27 0.62 0.05 -0.55 8.46 8.30 2qanR1 ARG 60 HA -0.62 0.01 0.39 -0.75 4.34 3.36 2qanR1 ARG 60 HB2 -0.38 -0.05 0.03 -0.04 1.90 1.45 2qanR1 ARG 60 HB3 -0.29 -0.02 0.09 -0.04 1.80 1.54 2qanR1 ARG 60 HG2 -0.14 0.40 0.17 -0.04 1.67 2.06 2qanR1 ARG 60 HG3 -0.25 -0.02 -0.08 -0.04 1.67 1.28 2qanR1 ARG 60 HD2 0.05 -0.09 -0.08 -0.04 3.22 3.06 2qanR1 ARG 60 HD3 -0.32 -0.06 -0.04 -0.04 3.22 2.77 2qanR1 ALA 61 H -0.12 0.44 -0.50 -0.55 8.40 7.68 2qanR1 ALA 61 HA 0.02 -0.05 0.39 -0.75 4.34 3.94 2qanR1 ALA 61 HB3 0.05 0.05 0.05 -0.04 1.41 1.52 2qanR1 ARG 62 H -0.09 0.58 -0.20 -0.55 8.46 8.20 2qanR1 ARG 62 HA 0.02 0.10 0.33 -0.75 4.34 4.03 2qanR1 ARG 62 HB2 -0.18 0.19 0.16 -0.04 1.90 2.03 2qanR1 ARG 62 HB3 -0.69 -0.12 -0.06 -0.04 1.80 0.89 2qanR1 ARG 62 HG2 -0.12 0.02 -0.34 -0.04 1.67 1.18 2qanR1 ARG 62 HG3 -0.12 0.34 0.05 -0.04 1.67 1.91 2qanR1 ARG 62 HD2 -0.26 -0.09 -0.02 -0.04 3.22 2.81 2qanR1 ARG 62 HD3 -0.51 -0.13 -0.02 -0.04 3.22 2.52 2qanR1 TYR 63 H 0.19 0.31 -0.41 -0.55 8.29 7.83 2qanR1 TYR 63 HA 0.17 0.06 0.51 -0.75 4.56 4.54 2qanR1 TYR 63 HB2 -0.04 0.15 0.10 -0.04 3.06 3.23 2qanR1 TYR 63 HB3 0.02 -0.06 0.07 -0.04 2.98 2.98 2qanR1 TYR 63 HD2 -0.06 -0.12 -0.08 -0.04 7.15 6.85 2qanR1 TYR 63 HE2 -0.11 -0.03 -0.02 -0.04 6.85 6.64 2qanR1 LEU 64 H 0.08 0.35 -0.30 -0.55 8.37 7.96 2qanR1 LEU 64 HA 0.06 0.09 0.63 -0.75 4.35 4.37 2qanR1 LEU 64 HB2 -0.00 0.12 0.17 -0.04 1.64 1.88 2qanR1 LEU 64 HB3 0.07 -0.05 0.08 -0.04 1.64 1.70 2qanR1 LEU 64 HG 0.04 -0.02 0.09 -0.04 1.64 1.72 2qanR1 LEU 64 HD13 -0.02 0.02 -0.03 -0.04 0.93 0.85 2qanR1 LEU 64 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.84 2qanR1 SER 65 H 0.13 0.28 -0.71 -0.55 8.46 7.61 2qanR1 SER 65 HA 0.10 0.17 0.32 -0.75 4.49 4.33 2qanR1 SER 65 HB2 0.05 -0.02 -0.17 -0.04 3.95 3.77 2qanR1 SER 65 HB3 0.05 0.14 0.05 -0.04 3.93 4.13 2qanR1 LEU 66 H 0.07 0.36 -0.32 -0.55 8.37 7.93 2qanR1 LEU 66 HA 0.05 0.08 0.54 -0.75 4.35 4.27 2qanR1 LEU 66 HB2 0.08 0.03 -0.04 -0.04 1.64 1.67 2qanR1 LEU 66 HB3 0.06 -0.06 0.10 -0.04 1.64 1.70 2qanR1 LEU 66 HG 0.08 0.05 -0.12 -0.04 1.64 1.62 2qanR1 LEU 66 HD13 0.19 -0.03 -0.03 -0.04 0.93 1.01 2qanR1 LEU 66 HD23 0.06 -0.00 -0.02 -0.04 0.89 0.89 2qanR1 LEU 67 H 0.06 0.20 -0.24 -0.55 8.37 7.84 2qanR1 LEU 67 HA 0.04 0.15 0.56 -0.75 4.35 4.34 2qanR1 LEU 67 HB2 0.02 -0.11 -0.28 -0.04 1.64 1.23 2qanR1 LEU 67 HB3 0.02 0.15 -0.07 -0.04 1.64 1.70 2qanR1 LEU 67 HG 0.04 0.10 -0.37 -0.04 1.64 1.36 2qanR1 LEU 67 HD13 0.03 -0.03 -0.13 -0.04 0.93 0.76 2qanR1 LEU 67 HD23 0.03 0.01 0.02 -0.04 0.89 0.91 2qanR1 PRO 68 HA 0.13 0.04 0.68 -0.51 4.44 4.78 2qanR1 PRO 68 HB2 0.09 0.41 -0.00 -0.04 2.28 2.73 2qanR1 PRO 68 HB3 0.07 -0.02 0.03 -0.04 2.02 2.05 2qanR1 PRO 68 HG2 0.05 0.02 -0.04 -0.04 2.03 2.02 2qanR1 PRO 68 HG3 0.05 0.01 -0.03 -0.04 2.03 2.01 2qanR1 PRO 68 HD2 0.04 0.11 0.15 -0.04 3.68 3.94 2qanR1 PRO 68 HD3 0.05 0.13 0.07 -0.04 3.65 3.85 2qanR1 TYR 69 H 0.32 0.11 0.20 -0.55 8.29 8.37 2qanR1 TYR 69 HA 0.06 0.08 0.45 -0.75 4.56 4.40 2qanR1 TYR 69 HB2 0.03 0.00 0.18 -0.04 3.06 3.23 2qanR1 TYR 69 HB3 0.03 -0.04 -0.03 -0.04 2.98 2.90 2qanR1 TYR 69 HD2 0.03 0.00 0.04 -0.04 7.15 7.18 2qanR1 TYR 69 HE2 -0.03 0.07 -0.08 -0.04 6.85 6.76 2qanR1 THR 70 H 0.17 0.37 0.03 -0.55 8.28 8.30 2qanR1 THR 70 HA 0.08 0.29 0.71 -0.75 4.39 4.71 2qanR1 THR 70 HB 0.06 -0.07 0.20 -0.04 4.32 4.47 2qanR1 THR 70 HG23 0.11 0.00 -0.18 -0.04 1.22 1.11 2qanR1 ASP 71 H 0.05 0.26 -0.00 -0.55 8.40 8.16 2qanR1 ASP 71 HA 0.05 0.19 0.49 -0.75 4.63 4.60 2qanR1 ASP 71 HB2 0.03 -0.03 0.07 -0.04 2.71 2.74 2qanR1 ASP 71 HB3 0.03 0.03 -0.01 -0.04 2.70 2.71 2qanR1 ARG 72 H 0.05 -0.01 -0.15 -0.55 8.46 7.80 2qanR1 ARG 72 HA -0.01 0.16 0.57 -0.75 4.34 4.30 2qanR1 ARG 72 HB2 0.00 -0.02 0.05 -0.04 1.90 1.89 2qanR1 ARG 72 HB3 0.02 -0.02 0.00 -0.04 1.80 1.76 2qanR1 ARG 72 HG2 -0.14 0.02 -0.11 -0.04 1.67 1.40 2qanR1 ARG 72 HG3 -0.07 0.01 0.05 -0.04 1.67 1.62 2qanR1 ARG 72 HD2 -0.02 -0.01 -0.05 -0.04 3.22 3.10 2qanR1 ARG 72 HD3 -0.06 -0.00 -0.02 -0.04 3.22 3.10 2qanR1 HIS 73 H 0.13 0.18 -0.34 -0.55 8.41 7.83 2qanR1 HIS 73 HA 0.02 0.18 0.13 -0.75 4.63 4.20 2qanR1 HIS 73 HB2 -0.00 -0.08 -0.49 -0.04 3.26 2.65 2qanR1 HIS 73 HB3 -0.02 -0.01 -0.00 -0.04 3.20 3.12 2qanR1 HIS 73 HD2 -0.02 -0.05 -0.02 -0.04 6.97 6.84 2qanR1 HIS 73 HE1 0.00 -0.03 0.03 -0.04 7.75 7.70