============================================================================= 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. TYR 27 0.840 42.323 40.698 27.497 -99.200 -91.000 PHE 37 1.000 32.033 39.122 43.256 -99.200 -91.000 TYR 48 0.840 26.149 42.007 57.146 -99.200 -91.000 HIS 51 0.900 23.685 46.748 63.424 -99.200 -91.000 TYR 64 0.840 28.472 37.487 59.536 -99.200 -91.000 TYR 74 0.840 31.608 26.166 53.267 -99.200 -91.000 PHE 76 1.000 39.585 33.853 53.561 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cv5B1 ASN 25 HA 0.01 0.02 0.21 -0.75 4.76 4.25 2cv5B1 ASN 25 HB2 0.01 -0.03 0.06 -0.04 2.88 2.88 2cv5B1 ASN 25 HB3 0.01 0.03 -0.08 -0.04 2.79 2.70 2cv5B1 ASN 25 HD21 0.01 0.03 0.01 -0.04 7.03 7.04 2cv5B1 ASN 25 HD22 0.01 -0.00 0.02 -0.04 7.74 7.72 2cv5B1 ILE 26 H 0.01 0.25 0.11 -0.55 8.25 8.06 2cv5B1 ILE 26 HA 0.02 0.07 0.38 -0.75 4.18 3.89 2cv5B1 ILE 26 HB 0.02 0.02 0.13 -0.04 1.89 2.02 2cv5B1 ILE 26 HG12 0.02 0.01 -0.04 -0.04 1.49 1.45 2cv5B1 ILE 26 HG13 0.02 -0.01 0.01 -0.04 1.21 1.20 2cv5B1 ILE 26 HG23 0.01 0.01 -0.09 -0.04 0.93 0.83 2cv5B1 ILE 26 HD13 0.02 0.02 0.10 -0.04 0.88 0.99 2cv5B1 GLN 27 H 0.01 0.15 -0.51 -0.55 8.47 7.58 2cv5B1 GLN 27 HA 0.01 0.12 0.41 -0.75 4.36 4.15 2cv5B1 GLN 27 HB2 0.00 0.04 -0.05 -0.04 2.15 2.11 2cv5B1 GLN 27 HB3 -0.00 -0.01 -0.02 -0.04 2.02 1.95 2cv5B1 GLN 27 HG2 0.01 -0.04 -0.04 -0.04 2.40 2.29 2cv5B1 GLN 27 HG3 0.00 0.01 -0.02 -0.04 2.39 2.34 2cv5B1 GLN 27 HE21 0.02 -0.02 -0.06 -0.04 6.97 6.87 2cv5B1 GLN 27 HE22 0.02 -0.02 -0.09 -0.04 7.69 7.55 2cv5B1 GLY 28 H 0.01 0.79 -0.36 -0.55 8.43 8.32 2cv5B1 GLY 28 HA2 -0.00 -0.02 0.37 -0.51 4.01 3.85 2cv5B1 GLY 28 HA3 0.00 0.06 0.27 -0.51 4.01 3.83 2cv5B1 ILE 29 H 0.01 0.33 -0.50 -0.55 8.25 7.53 2cv5B1 ILE 29 HA 0.00 -0.00 0.53 -0.75 4.18 3.96 2cv5B1 ILE 29 HB 0.02 0.06 0.20 -0.04 1.89 2.12 2cv5B1 ILE 29 HG12 0.01 0.10 0.08 -0.04 1.49 1.64 2cv5B1 ILE 29 HG13 0.02 -0.03 0.04 -0.04 1.21 1.20 2cv5B1 ILE 29 HG23 0.01 -0.01 -0.05 -0.04 0.93 0.84 2cv5B1 ILE 29 HD13 0.01 -0.02 -0.12 -0.04 0.88 0.71 2cv5B1 THR 30 H -0.01 0.22 0.15 -0.55 8.28 8.09 2cv5B1 THR 30 HA -0.04 0.21 0.37 -0.75 4.39 4.18 2cv5B1 THR 30 HB -0.05 -0.10 0.17 -0.04 4.32 4.30 2cv5B1 THR 30 HG23 -0.02 0.12 0.08 -0.04 1.22 1.35 2cv5B1 LYS 31 H -0.13 0.19 0.18 -0.55 8.42 8.11 2cv5B1 LYS 31 HA -0.34 0.08 0.48 -0.75 4.32 3.79 2cv5B1 LYS 31 HB2 -0.45 0.04 0.15 -0.04 1.87 1.58 2cv5B1 LYS 31 HB3 -0.26 0.04 0.18 -0.04 1.79 1.72 2cv5B1 LYS 31 HG2 -0.41 0.01 -0.20 -0.04 1.46 0.82 2cv5B1 LYS 31 HG3 -1.78 -0.04 0.02 -0.04 1.46 -0.38 2cv5B1 LYS 31 HD2 -0.49 0.01 0.04 -0.04 1.69 1.20 2cv5B1 LYS 31 HD3 -0.25 0.03 0.02 -0.04 1.68 1.43 2cv5B1 LYS 31 HE2 -0.12 0.02 -0.02 -0.04 2.99 2.83 2cv5B1 LYS 31 HE3 -0.24 -0.02 -0.02 -0.04 2.99 2.66 2cv5B1 PRO 32 HA -0.04 0.09 0.47 -0.51 4.44 4.45 2cv5B1 PRO 32 HB2 -0.02 0.07 0.00 -0.04 2.28 2.29 2cv5B1 PRO 32 HB3 -0.04 0.06 0.10 -0.04 2.02 2.09 2cv5B1 PRO 32 HG2 -0.04 0.03 -0.01 -0.04 2.03 1.98 2cv5B1 PRO 32 HG3 -0.04 0.10 0.05 -0.04 2.03 2.10 2cv5B1 PRO 32 HD2 -0.09 -0.04 0.14 -0.04 3.68 3.65 2cv5B1 PRO 32 HD3 -0.10 0.16 0.13 -0.04 3.65 3.80 2cv5B1 ALA 33 H -0.03 0.15 -0.67 -0.55 8.40 7.30 2cv5B1 ALA 33 HA 0.00 0.09 0.46 -0.75 4.34 4.13 2cv5B1 ALA 33 HB3 -0.00 0.07 0.02 -0.04 1.41 1.46 2cv5B1 ILE 34 H 0.03 0.41 -0.09 -0.55 8.25 8.06 2cv5B1 ILE 34 HA 0.05 0.06 0.44 -0.75 4.18 3.98 2cv5B1 ILE 34 HB 0.28 0.03 0.13 -0.04 1.89 2.29 2cv5B1 ILE 34 HG12 0.06 -0.03 -0.04 -0.04 1.49 1.44 2cv5B1 ILE 34 HG13 0.05 0.05 -0.08 -0.04 1.21 1.20 2cv5B1 ILE 34 HG23 0.11 -0.02 -0.10 -0.04 0.93 0.89 2cv5B1 ILE 34 HD13 0.12 -0.00 -0.04 -0.04 0.88 0.92 2cv5B1 ARG 35 H 0.09 0.48 -0.20 -0.55 8.46 8.28 2cv5B1 ARG 35 HA 0.12 0.01 0.29 -0.75 4.34 4.01 2cv5B1 ARG 35 HB2 0.04 0.14 0.11 -0.04 1.90 2.15 2cv5B1 ARG 35 HB3 0.06 -0.00 -0.02 -0.04 1.80 1.80 2cv5B1 ARG 35 HG2 0.19 0.06 0.05 -0.04 1.67 1.93 2cv5B1 ARG 35 HG3 -0.00 -0.10 -0.10 -0.04 1.67 1.42 2cv5B1 ARG 35 HD2 0.19 -0.01 -0.05 -0.04 3.22 3.31 2cv5B1 ARG 35 HD3 0.20 -0.04 -0.06 -0.04 3.22 3.28 2cv5B1 ARG 36 H 0.02 0.45 -0.25 -0.55 8.46 8.13 2cv5B1 ARG 36 HA 0.01 0.02 0.38 -0.75 4.34 3.99 2cv5B1 ARG 36 HB2 0.01 0.13 0.18 -0.04 1.90 2.18 2cv5B1 ARG 36 HB3 0.00 -0.02 -0.01 -0.04 1.80 1.73 2cv5B1 ARG 36 HG2 0.01 -0.04 0.05 -0.04 1.67 1.64 2cv5B1 ARG 36 HG3 0.00 0.19 0.11 -0.04 1.67 1.93 2cv5B1 ARG 36 HD2 0.00 -0.01 0.00 -0.04 3.22 3.18 2cv5B1 ARG 36 HD3 0.00 -0.03 -0.00 -0.04 3.22 3.15 2cv5B1 LEU 37 H 0.01 0.44 -0.20 -0.55 8.37 8.07 2cv5B1 LEU 37 HA -0.01 0.02 0.41 -0.75 4.35 4.01 2cv5B1 LEU 37 HB2 0.00 0.12 0.13 -0.04 1.64 1.85 2cv5B1 LEU 37 HB3 -0.02 -0.03 0.01 -0.04 1.64 1.56 2cv5B1 LEU 37 HG -0.00 0.13 0.09 -0.04 1.64 1.82 2cv5B1 LEU 37 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.82 2cv5B1 LEU 37 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.83 2cv5B1 ALA 38 H 0.02 0.50 -0.25 -0.55 8.40 8.11 2cv5B1 ALA 38 HA -0.01 0.04 0.47 -0.75 4.34 4.08 2cv5B1 ALA 38 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 2cv5B1 ARG 39 H 0.01 0.47 -0.20 -0.55 8.46 8.19 2cv5B1 ARG 39 HA 0.00 0.16 0.42 -0.75 4.34 4.17 2cv5B1 ARG 39 HB2 0.01 0.18 0.21 -0.04 1.90 2.26 2cv5B1 ARG 39 HB3 0.00 -0.06 -0.00 -0.04 1.80 1.70 2cv5B1 ARG 39 HG2 0.02 0.27 -0.03 -0.04 1.67 1.89 2cv5B1 ARG 39 HG3 0.01 -0.10 -0.04 -0.04 1.67 1.50 2cv5B1 ARG 39 HD2 0.01 -0.04 0.01 -0.04 3.22 3.15 2cv5B1 ARG 39 HD3 0.01 0.21 -0.00 -0.04 3.22 3.39 2cv5B1 ARG 40 H -0.00 0.48 -0.06 -0.55 8.46 8.33 2cv5B1 ARG 40 HA -0.00 0.02 0.43 -0.75 4.34 4.03 2cv5B1 ARG 40 HB2 -0.00 -0.01 0.12 -0.04 1.90 1.97 2cv5B1 ARG 40 HB3 -0.01 0.12 0.09 -0.04 1.80 1.95 2cv5B1 ARG 40 HG2 -0.01 0.01 -0.01 -0.04 1.67 1.62 2cv5B1 ARG 40 HG3 -0.00 -0.03 0.09 -0.04 1.67 1.68 2cv5B1 ARG 40 HD2 -0.01 0.01 0.00 -0.04 3.22 3.18 2cv5B1 ARG 40 HD3 -0.01 -0.02 0.00 -0.04 3.22 3.15 2cv5B1 GLY 41 H -0.01 0.16 -0.73 -0.55 8.43 7.31 2cv5B1 GLY 41 HA2 -0.01 0.04 0.50 -0.51 4.01 4.03 2cv5B1 GLY 41 HA3 -0.01 -0.03 0.32 -0.51 4.01 3.77 2cv5B1 GLY 42 H -0.01 0.53 -0.61 -0.55 8.43 7.80 2cv5B1 GLY 42 HA2 -0.00 0.03 0.27 -0.51 4.01 3.80 2cv5B1 GLY 42 HA3 -0.01 0.03 0.50 -0.51 4.01 4.03 2cv5B1 VAL 43 H -0.01 0.59 -0.11 -0.55 8.24 8.16 2cv5B1 VAL 43 HA -0.01 0.00 0.53 -0.75 4.13 3.90 2cv5B1 VAL 43 HB -0.01 -0.04 -0.10 -0.04 2.12 1.93 2cv5B1 VAL 43 HG13 -0.02 -0.05 -0.16 -0.04 0.97 0.69 2cv5B1 VAL 43 HG23 -0.02 0.02 -0.05 -0.04 0.95 0.86 2cv5B1 LYS 44 H -0.01 0.08 0.20 -0.55 8.42 8.15 2cv5B1 LYS 44 HA 0.00 0.21 0.78 -0.75 4.32 4.57 2cv5B1 LYS 44 HB2 -0.00 0.09 0.04 -0.04 1.87 1.96 2cv5B1 LYS 44 HB3 -0.00 -0.04 0.12 -0.04 1.79 1.83 2cv5B1 LYS 44 HG2 0.00 -0.03 -0.20 -0.04 1.46 1.19 2cv5B1 LYS 44 HG3 0.00 0.01 0.05 -0.04 1.46 1.48 2cv5B1 LYS 44 HD2 -0.00 0.03 0.00 -0.04 1.69 1.68 2cv5B1 LYS 44 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 2cv5B1 LYS 44 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.89 2cv5B1 LYS 44 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 2cv5B1 ARG 45 H -0.01 0.14 0.10 -0.55 8.46 8.14 2cv5B1 ARG 45 HA 0.01 0.18 0.85 -0.75 4.34 4.62 2cv5B1 ARG 45 HB2 -0.00 0.02 -0.11 -0.04 1.90 1.77 2cv5B1 ARG 45 HB3 -0.01 -0.02 0.03 -0.04 1.80 1.76 2cv5B1 ARG 45 HG2 -0.00 -0.05 -0.14 -0.04 1.67 1.44 2cv5B1 ARG 45 HG3 0.00 0.01 0.05 -0.04 1.67 1.70 2cv5B1 ARG 45 HD2 0.00 0.04 -0.03 -0.04 3.22 3.18 2cv5B1 ARG 45 HD3 -0.00 -0.01 -0.04 -0.04 3.22 3.13 2cv5B1 ILE 46 H 0.01 0.22 0.07 -0.55 8.25 8.00 2cv5B1 ILE 46 HA -0.05 0.20 1.11 -0.75 4.18 4.68 2cv5B1 ILE 46 HB 0.01 -0.01 -0.02 -0.04 1.89 1.83 2cv5B1 ILE 46 HG12 -0.03 0.07 -0.31 -0.04 1.49 1.17 2cv5B1 ILE 46 HG13 0.00 -0.10 -0.64 -0.04 1.21 0.44 2cv5B1 ILE 46 HG23 -0.26 0.04 -0.15 -0.04 0.93 0.53 2cv5B1 ILE 46 HD13 0.05 0.02 -0.15 -0.04 0.88 0.76 2cv5B1 SER 47 H -0.08 0.17 0.14 -0.55 8.46 8.14 2cv5B1 SER 47 HA -0.03 0.12 0.52 -0.75 4.49 4.34 2cv5B1 SER 47 HB2 -0.04 0.12 0.11 -0.04 3.95 4.10 2cv5B1 SER 47 HB3 -0.08 0.03 0.17 -0.04 3.93 4.01 2cv5B1 GLY 48 H -0.00 0.20 0.21 -0.55 8.43 8.29 2cv5B1 GLY 48 HA2 0.12 0.11 0.37 -0.51 4.01 4.11 2cv5B1 GLY 48 HA3 0.07 0.09 0.36 -0.51 4.01 4.02 2cv5B1 LEU 49 H -0.05 0.06 -0.34 -0.55 8.37 7.49 2cv5B1 LEU 49 HA 0.00 0.13 0.52 -0.75 4.35 4.25 2cv5B1 LEU 49 HB2 -0.04 0.01 -0.01 -0.04 1.64 1.56 2cv5B1 LEU 49 HB3 -0.02 0.04 0.06 -0.04 1.64 1.68 2cv5B1 LEU 49 HG -0.01 -0.10 0.01 -0.04 1.64 1.50 2cv5B1 LEU 49 HD13 -0.01 0.02 0.00 -0.04 0.93 0.90 2cv5B1 LEU 49 HD23 0.00 0.02 -0.00 -0.04 0.89 0.87 2cv5B1 ILE 50 H -0.21 0.40 -0.30 -0.55 8.25 7.59 2cv5B1 ILE 50 HA -0.13 0.03 0.35 -0.75 4.18 3.67 2cv5B1 ILE 50 HB -0.55 0.22 0.07 -0.04 1.89 1.59 2cv5B1 ILE 50 HG12 -0.15 -0.11 0.09 -0.04 1.49 1.28 2cv5B1 ILE 50 HG13 -0.16 -0.03 0.08 -0.04 1.21 1.06 2cv5B1 ILE 50 HG23 -0.23 0.01 -0.18 -0.04 0.93 0.49 2cv5B1 ILE 50 HD13 -0.09 0.01 0.01 -0.04 0.88 0.77 2cv5B1 TYR 51 H -0.55 0.25 -0.21 -0.55 8.29 7.24 2cv5B1 TYR 51 HA -0.01 0.08 0.38 -0.75 4.56 4.26 2cv5B1 TYR 51 HB2 -0.00 0.04 0.07 -0.04 3.06 3.12 2cv5B1 TYR 51 HB3 -0.00 0.06 0.02 -0.04 2.98 3.01 2cv5B1 TYR 51 HD2 -0.00 0.08 0.05 -0.04 7.15 7.24 2cv5B1 TYR 51 HE2 -0.00 0.00 -0.05 -0.04 6.85 6.76 2cv5B1 GLU 52 H 0.08 0.23 -0.15 -0.55 8.60 8.21 2cv5B1 GLU 52 HA 0.06 0.11 0.54 -0.75 4.29 4.24 2cv5B1 GLU 52 HB2 0.04 0.08 0.13 -0.04 2.09 2.29 2cv5B1 GLU 52 HB3 0.03 0.01 -0.00 -0.04 1.99 1.99 2cv5B1 GLU 52 HG2 0.07 -0.03 0.01 -0.04 2.34 2.35 2cv5B1 GLU 52 HG3 0.04 0.03 0.03 -0.04 2.34 2.39 2cv5B1 GLU 53 H -0.01 0.33 -0.15 -0.55 8.60 8.23 2cv5B1 GLU 53 HA 0.00 0.04 0.45 -0.75 4.29 4.02 2cv5B1 GLU 53 HB2 -0.02 0.04 0.08 -0.04 2.09 2.15 2cv5B1 GLU 53 HB3 -0.04 0.09 0.13 -0.04 1.99 2.13 2cv5B1 GLU 53 HG2 -0.03 -0.01 -0.03 -0.04 2.34 2.24 2cv5B1 GLU 53 HG3 -0.01 -0.01 -0.07 -0.04 2.34 2.21 2cv5B1 THR 54 H -0.01 0.59 -0.18 -0.55 8.28 8.13 2cv5B1 THR 54 HA -0.01 0.02 0.43 -0.75 4.39 4.08 2cv5B1 THR 54 HB 0.03 0.12 0.10 -0.04 4.32 4.54 2cv5B1 THR 54 HG23 -0.00 -0.02 -0.03 -0.04 1.22 1.13 2cv5B1 ARG 55 H 0.03 0.36 -0.22 -0.55 8.46 8.08 2cv5B1 ARG 55 HA 0.03 0.04 0.48 -0.75 4.34 4.13 2cv5B1 ARG 55 HB2 0.03 0.04 0.15 -0.04 1.90 2.08 2cv5B1 ARG 55 HB3 0.03 -0.05 0.06 -0.04 1.80 1.80 2cv5B1 ARG 55 HG2 0.04 -0.03 0.08 -0.04 1.67 1.72 2cv5B1 ARG 55 HG3 0.06 0.30 0.15 -0.04 1.67 2.14 2cv5B1 ARG 55 HD2 0.03 -0.14 -0.07 -0.04 3.22 3.01 2cv5B1 ARG 55 HD3 0.03 0.25 -0.02 -0.04 3.22 3.43 2cv5B1 GLY 56 H 0.02 0.51 -0.15 -0.55 8.43 8.26 2cv5B1 GLY 56 HA2 0.02 -0.00 0.40 -0.51 4.01 3.92 2cv5B1 GLY 56 HA3 0.02 0.06 0.33 -0.51 4.01 3.91 2cv5B1 VAL 57 H 0.02 0.53 -0.11 -0.55 8.24 8.12 2cv5B1 VAL 57 HA 0.04 -0.00 0.38 -0.75 4.13 3.79 2cv5B1 VAL 57 HB 0.00 0.08 0.19 -0.04 2.12 2.36 2cv5B1 VAL 57 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.84 2cv5B1 VAL 57 HG23 0.01 0.07 0.07 -0.04 0.95 1.06 2cv5B1 LEU 58 H 0.02 0.71 -0.06 -0.55 8.37 8.49 2cv5B1 LEU 58 HA 0.05 -0.01 0.38 -0.75 4.35 4.01 2cv5B1 LEU 58 HB2 -0.00 0.08 0.16 -0.04 1.64 1.85 2cv5B1 LEU 58 HB3 0.03 0.09 0.17 -0.04 1.64 1.89 2cv5B1 LEU 58 HG -0.01 -0.04 0.06 -0.04 1.64 1.61 2cv5B1 LEU 58 HD13 0.00 -0.00 -0.00 -0.04 0.93 0.89 2cv5B1 LEU 58 HD23 0.07 -0.03 -0.24 -0.04 0.89 0.65 2cv5B1 LYS 59 H 0.05 0.62 -0.23 -0.55 8.42 8.30 2cv5B1 LYS 59 HA 0.06 -0.05 0.41 -0.75 4.32 3.98 2cv5B1 LYS 59 HB2 0.03 0.11 0.17 -0.04 1.87 2.15 2cv5B1 LYS 59 HB3 0.03 0.13 0.19 -0.04 1.79 2.10 2cv5B1 LYS 59 HG2 0.02 -0.04 -0.11 -0.04 1.46 1.29 2cv5B1 LYS 59 HG3 0.03 -0.05 0.04 -0.04 1.46 1.44 2cv5B1 LYS 59 HD2 0.02 0.02 0.01 -0.04 1.69 1.70 2cv5B1 LYS 59 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.64 2cv5B1 LYS 59 HE2 0.02 -0.03 0.01 -0.04 2.99 2.94 2cv5B1 LYS 59 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 2cv5B1 VAL 60 H 0.05 0.55 0.00 -0.55 8.24 8.30 2cv5B1 VAL 60 HA 0.02 -0.03 0.45 -0.75 4.13 3.82 2cv5B1 VAL 60 HB 0.06 0.16 0.17 -0.04 2.12 2.47 2cv5B1 VAL 60 HG13 0.03 -0.02 -0.07 -0.04 0.97 0.87 2cv5B1 VAL 60 HG23 0.02 0.00 0.06 -0.04 0.95 1.00 2cv5B1 PHE 61 H 0.19 0.48 -0.33 -0.55 8.34 8.12 2cv5B1 PHE 61 HA 0.00 0.01 0.42 -0.75 4.62 4.30 2cv5B1 PHE 61 HB2 -0.00 0.00 0.10 -0.04 3.15 3.21 2cv5B1 PHE 61 HB3 -0.00 0.21 0.26 -0.04 3.06 3.48 2cv5B1 PHE 61 HD2 -0.00 0.01 -0.07 -0.04 7.28 7.17 2cv5B1 PHE 61 HE2 -0.01 0.01 -0.05 -0.04 7.38 7.29 2cv5B1 PHE 61 HZ -0.01 0.02 -0.04 -0.04 7.32 7.25 2cv5B1 LEU 62 H 0.21 0.64 0.11 -0.55 8.37 8.78 2cv5B1 LEU 62 HA 0.00 -0.03 0.39 -0.75 4.35 3.97 2cv5B1 LEU 62 HB2 0.07 0.11 0.17 -0.04 1.64 1.95 2cv5B1 LEU 62 HB3 0.04 -0.06 0.01 -0.04 1.64 1.58 2cv5B1 LEU 62 HG 0.20 0.08 0.06 -0.04 1.64 1.94 2cv5B1 LEU 62 HD13 0.06 -0.01 -0.02 -0.04 0.93 0.91 2cv5B1 LEU 62 HD23 0.12 -0.02 0.02 -0.04 0.89 0.97 2cv5B1 GLU 63 H 0.00 0.63 -0.25 -0.55 8.60 8.44 2cv5B1 GLU 63 HA -0.02 -0.02 0.44 -0.75 4.29 3.94 2cv5B1 GLU 63 HB2 -0.01 0.09 0.17 -0.04 2.09 2.30 2cv5B1 GLU 63 HB3 -0.01 -0.06 0.02 -0.04 1.99 1.89 2cv5B1 GLU 63 HG2 0.00 -0.08 0.01 -0.04 2.34 2.23 2cv5B1 GLU 63 HG3 0.01 0.39 0.06 -0.04 2.34 2.76 2cv5B1 ASN 64 H -0.08 0.64 0.03 -0.55 8.53 8.57 2cv5B1 ASN 64 HA -0.06 -0.03 0.37 -0.75 4.76 4.29 2cv5B1 ASN 64 HB2 -0.18 0.13 0.20 -0.04 2.88 2.98 2cv5B1 ASN 64 HB3 -0.10 -0.04 0.05 -0.04 2.79 2.66 2cv5B1 ASN 64 HD21 -0.01 -0.09 0.01 -0.04 7.03 6.90 2cv5B1 ASN 64 HD22 -0.05 -0.00 0.02 -0.04 7.74 7.67 2cv5B1 VAL 65 H -0.25 0.49 -0.21 -0.55 8.24 7.72 2cv5B1 VAL 65 HA -0.12 0.09 0.47 -0.75 4.13 3.82 2cv5B1 VAL 65 HB -0.22 0.02 0.09 -0.04 2.12 1.97 2cv5B1 VAL 65 HG13 -0.09 -0.03 -0.17 -0.04 0.97 0.65 2cv5B1 VAL 65 HG23 -0.63 0.07 -0.00 -0.04 0.95 0.35 2cv5B1 ILE 66 H -0.07 0.75 0.07 -0.55 8.25 8.45 2cv5B1 ILE 66 HA -0.01 -0.07 0.41 -0.75 4.18 3.75 2cv5B1 ILE 66 HB -0.02 0.13 0.15 -0.04 1.89 2.11 2cv5B1 ILE 66 HG12 -0.01 -0.10 0.05 -0.04 1.49 1.39 2cv5B1 ILE 66 HG13 -0.02 0.18 0.20 -0.04 1.21 1.53 2cv5B1 ILE 66 HG23 0.00 -0.03 -0.02 -0.04 0.93 0.84 2cv5B1 ILE 66 HD13 0.01 -0.03 -0.01 -0.04 0.88 0.81 2cv5B1 ARG 67 H -0.04 0.69 -0.32 -0.55 8.46 8.25 2cv5B1 ARG 67 HA -0.02 -0.02 0.39 -0.75 4.34 3.94 2cv5B1 ARG 67 HB2 -0.03 0.10 0.09 -0.04 1.90 2.03 2cv5B1 ARG 67 HB3 -0.04 0.14 0.14 -0.04 1.80 2.01 2cv5B1 ARG 67 HG2 -0.03 -0.03 -0.17 -0.04 1.67 1.39 2cv5B1 ARG 67 HG3 -0.02 -0.05 0.02 -0.04 1.67 1.57 2cv5B1 ARG 67 HD2 -0.03 0.03 -0.01 -0.04 3.22 3.17 2cv5B1 ARG 67 HD3 -0.03 -0.04 -0.02 -0.04 3.22 3.09 2cv5B1 ASP 68 H -0.02 0.44 -0.09 -0.55 8.40 8.18 2cv5B1 ASP 68 HA -0.07 0.01 0.45 -0.75 4.63 4.27 2cv5B1 ASP 68 HB2 0.04 0.13 0.21 -0.04 2.71 3.05 2cv5B1 ASP 68 HB3 0.05 -0.06 0.03 -0.04 2.70 2.68 2cv5B1 ALA 69 H 0.05 0.70 -0.03 -0.55 8.40 8.57 2cv5B1 ALA 69 HA 0.25 0.12 0.37 -0.75 4.34 4.33 2cv5B1 ALA 69 HB3 0.04 -0.01 -0.02 -0.04 1.41 1.39 2cv5B1 VAL 70 H 0.03 0.73 -0.11 -0.55 8.24 8.34 2cv5B1 VAL 70 HA 0.05 -0.05 0.39 -0.75 4.13 3.76 2cv5B1 VAL 70 HB 0.01 0.22 0.16 -0.04 2.12 2.47 2cv5B1 VAL 70 HG13 0.01 -0.02 -0.08 -0.04 0.97 0.84 2cv5B1 VAL 70 HG23 0.02 0.00 0.06 -0.04 0.95 0.99 2cv5B1 THR 71 H -0.00 0.47 -0.25 -0.55 8.28 7.94 2cv5B1 THR 71 HA -0.01 -0.00 0.42 -0.75 4.39 4.04 2cv5B1 THR 71 HB -0.18 0.14 0.15 -0.04 4.32 4.39 2cv5B1 THR 71 HG23 -0.13 -0.02 -0.05 -0.04 1.22 0.97 2cv5B1 TYR 72 H 0.09 0.54 -0.23 -0.55 8.29 8.14 2cv5B1 TYR 72 HA 0.05 0.03 0.49 -0.75 4.56 4.38 2cv5B1 TYR 72 HB2 0.08 0.21 0.23 -0.04 3.06 3.53 2cv5B1 TYR 72 HB3 0.12 -0.12 0.02 -0.04 2.98 2.95 2cv5B1 TYR 72 HD2 0.02 0.03 -0.03 -0.04 7.15 7.13 2cv5B1 TYR 72 HE2 -0.05 -0.01 -0.17 -0.04 6.85 6.58 2cv5B1 THR 73 H 0.14 0.42 -0.19 -0.55 8.28 8.09 2cv5B1 THR 73 HA 0.11 -0.05 0.38 -0.75 4.39 4.08 2cv5B1 THR 73 HB 0.06 0.23 0.18 -0.04 4.32 4.75 2cv5B1 THR 73 HG23 0.04 0.05 -0.42 -0.04 1.22 0.86 2cv5B1 GLU 74 H 0.06 0.75 0.02 -0.55 8.60 8.88 2cv5B1 GLU 74 HA 0.03 0.07 0.39 -0.75 4.29 4.03 2cv5B1 GLU 74 HB2 0.02 0.00 0.10 -0.04 2.09 2.17 2cv5B1 GLU 74 HB3 0.03 0.07 0.12 -0.04 1.99 2.17 2cv5B1 GLU 74 HG2 0.01 0.01 -0.13 -0.04 2.34 2.18 2cv5B1 GLU 74 HG3 0.00 -0.02 0.07 -0.04 2.34 2.36 2cv5B1 HIS 75 H 0.14 0.42 -0.32 -0.55 8.41 8.10 2cv5B1 HIS 75 HA 0.00 0.05 0.50 -0.75 4.63 4.44 2cv5B1 HIS 75 HB2 -0.02 0.02 0.13 -0.04 3.26 3.35 2cv5B1 HIS 75 HB3 0.04 0.05 0.13 -0.04 3.20 3.38 2cv5B1 HIS 75 HD2 -0.01 -0.02 0.04 -0.04 6.97 6.93 2cv5B1 HIS 75 HE1 0.01 -0.03 -0.02 -0.04 7.75 7.67 2cv5B1 ALA 76 H 0.14 0.42 -0.26 -0.55 8.40 8.15 2cv5B1 ALA 76 HA 0.06 0.07 0.56 -0.75 4.34 4.28 2cv5B1 ALA 76 HB3 0.11 -0.01 0.13 -0.04 1.41 1.60 2cv5B1 LYS 77 H -0.01 0.30 -0.75 -0.55 8.42 7.41 2cv5B1 LYS 77 HA -0.01 0.08 0.29 -0.75 4.32 3.92 2cv5B1 LYS 77 HB2 -0.02 0.18 0.03 -0.04 1.87 2.02 2cv5B1 LYS 77 HB3 -0.02 -0.10 0.21 -0.04 1.79 1.84 2cv5B1 LYS 77 HG2 -0.05 -0.03 0.02 -0.04 1.46 1.36 2cv5B1 LYS 77 HG3 -0.10 0.14 -0.21 -0.04 1.46 1.26 2cv5B1 LYS 77 HD2 -0.04 0.01 -0.06 -0.04 1.69 1.55 2cv5B1 LYS 77 HD3 -0.03 -0.06 0.01 -0.04 1.68 1.55 2cv5B1 LYS 77 HE2 -0.06 -0.04 0.01 -0.04 2.99 2.86 2cv5B1 LYS 77 HE3 -0.11 0.07 0.00 -0.04 2.99 2.91 2cv5B1 ARG 78 H 0.03 0.43 -0.10 -0.55 8.46 8.26 2cv5B1 ARG 78 HA 0.02 0.17 0.88 -0.75 4.34 4.65 2cv5B1 ARG 78 HB2 0.04 0.08 0.03 -0.04 1.90 2.00 2cv5B1 ARG 78 HB3 0.03 -0.23 0.12 -0.04 1.80 1.68 2cv5B1 ARG 78 HG2 0.02 0.04 -0.04 -0.04 1.67 1.65 2cv5B1 ARG 78 HG3 0.04 0.16 -0.22 -0.04 1.67 1.61 2cv5B1 ARG 78 HD2 0.03 -0.02 0.06 -0.04 3.22 3.25 2cv5B1 ARG 78 HD3 0.03 -0.01 0.02 -0.04 3.22 3.21 2cv5B1 LYS 79 H 0.02 0.10 0.16 -0.55 8.42 8.14 2cv5B1 LYS 79 HA 0.02 0.22 0.76 -0.75 4.32 4.56 2cv5B1 LYS 79 HB2 0.01 -0.02 0.04 -0.04 1.87 1.86 2cv5B1 LYS 79 HB3 0.01 -0.01 0.08 -0.04 1.79 1.84 2cv5B1 LYS 79 HG2 0.01 0.04 -0.24 -0.04 1.46 1.22 2cv5B1 LYS 79 HG3 0.01 -0.00 -0.03 -0.04 1.46 1.39 2cv5B1 LYS 79 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 2cv5B1 LYS 79 HD3 0.01 0.06 -0.02 -0.04 1.68 1.68 2cv5B1 LYS 79 HE2 0.00 0.03 -0.06 -0.04 2.99 2.93 2cv5B1 LYS 79 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 2cv5B1 THR 80 H 0.02 0.01 0.03 -0.55 8.28 7.79 2cv5B1 THR 80 HA 0.02 0.21 0.95 -0.75 4.39 4.81 2cv5B1 THR 80 HB 0.02 -0.03 0.10 -0.04 4.32 4.37 2cv5B1 THR 80 HG23 0.02 0.01 -0.20 -0.04 1.22 1.00 2cv5B1 VAL 81 H 0.02 0.20 0.07 -0.55 8.24 7.98 2cv5B1 VAL 81 HA 0.04 0.05 0.52 -0.75 4.13 3.98 2cv5B1 VAL 81 HB 0.01 -0.00 0.13 -0.04 2.12 2.22 2cv5B1 VAL 81 HG13 0.02 0.02 -0.17 -0.04 0.97 0.80 2cv5B1 VAL 81 HG23 0.02 0.02 -0.04 -0.04 0.95 0.91 2cv5B1 THR 82 H 0.03 0.12 0.19 -0.55 8.28 8.07 2cv5B1 THR 82 HA 0.01 0.22 0.63 -0.75 4.39 4.50 2cv5B1 THR 82 HB -0.00 -0.09 0.17 -0.04 4.32 4.35 2cv5B1 THR 82 HG23 0.02 0.09 0.01 -0.04 1.22 1.30 2cv5B1 ALA 83 H 0.00 0.20 0.17 -0.55 8.40 8.23 2cv5B1 ALA 83 HA -0.04 0.12 0.43 -0.75 4.34 4.10 2cv5B1 ALA 83 HB3 0.07 0.04 0.14 -0.04 1.41 1.62 2cv5B1 MET 84 H -0.08 0.09 -0.06 -0.55 8.47 7.87 2cv5B1 MET 84 HA -0.36 0.10 0.35 -0.75 4.52 3.86 2cv5B1 MET 84 HB2 -0.12 -0.04 0.06 -0.04 2.15 2.01 2cv5B1 MET 84 HB3 -0.53 0.06 -0.04 -0.04 2.03 1.48 2cv5B1 MET 84 HG2 -0.08 -0.05 0.08 -0.04 2.63 2.55 2cv5B1 MET 84 HG3 -0.08 0.07 0.03 -0.04 2.56 2.54 2cv5B1 MET 84 HE3 -0.33 0.02 -0.07 -0.04 2.10 1.68 2cv5B1 ASP 85 H -0.07 0.04 -0.31 -0.55 8.40 7.51 2cv5B1 ASP 85 HA -0.01 0.07 0.30 -0.75 4.63 4.23 2cv5B1 ASP 85 HB2 0.02 0.17 0.07 -0.04 2.71 2.92 2cv5B1 ASP 85 HB3 0.11 0.15 0.03 -0.04 2.70 2.95 2cv5B1 VAL 86 H -0.08 0.34 -0.43 -0.55 8.24 7.53 2cv5B1 VAL 86 HA -0.02 0.01 0.40 -0.75 4.13 3.77 2cv5B1 VAL 86 HB -0.10 0.20 0.17 -0.04 2.12 2.35 2cv5B1 VAL 86 HG13 -0.09 -0.01 -0.13 -0.04 0.97 0.69 2cv5B1 VAL 86 HG23 -0.04 0.02 -0.04 -0.04 0.95 0.85 2cv5B1 VAL 87 H -0.18 0.58 0.04 -0.55 8.24 8.13 2cv5B1 VAL 87 HA -0.07 0.01 0.38 -0.75 4.13 3.69 2cv5B1 VAL 87 HB -0.40 0.05 0.15 -0.04 2.12 1.87 2cv5B1 VAL 87 HG13 -0.09 -0.02 -0.13 -0.04 0.97 0.69 2cv5B1 VAL 87 HG23 -0.05 0.06 -0.11 -0.04 0.95 0.81 2cv5B1 TYR 88 H -0.39 0.79 -0.14 -0.55 8.29 8.00 2cv5B1 TYR 88 HA -0.14 -0.00 0.40 -0.75 4.56 4.07 2cv5B1 TYR 88 HB2 -0.92 0.13 0.06 -0.04 3.06 2.29 2cv5B1 TYR 88 HB3 -0.85 -0.02 0.01 -0.04 2.98 2.08 2cv5B1 TYR 88 HD2 -0.33 -0.01 -0.09 -0.04 7.15 6.68 2cv5B1 TYR 88 HE2 -0.09 -0.01 -0.07 -0.04 6.85 6.64 2cv5B1 ALA 89 H 0.02 0.41 -0.31 -0.55 8.40 7.97 2cv5B1 ALA 89 HA 0.25 0.01 0.39 -0.75 4.34 4.25 2cv5B1 ALA 89 HB3 0.10 0.05 0.10 -0.04 1.41 1.62 2cv5B1 LEU 90 H 0.01 0.56 -0.13 -0.55 8.37 8.27 2cv5B1 LEU 90 HA -0.01 0.05 0.39 -0.75 4.35 4.02 2cv5B1 LEU 90 HB2 0.01 0.02 0.10 -0.04 1.64 1.73 2cv5B1 LEU 90 HB3 0.03 0.28 -0.13 -0.04 1.64 1.78 2cv5B1 LEU 90 HG -0.02 0.06 -0.01 -0.04 1.64 1.63 2cv5B1 LEU 90 HD13 -0.02 -0.02 -0.09 -0.04 0.93 0.76 2cv5B1 LEU 90 HD23 0.04 0.01 -0.03 -0.04 0.89 0.87 2cv5B1 LYS 91 H 0.05 0.53 -0.22 -0.55 8.42 8.23 2cv5B1 LYS 91 HA 0.06 -0.08 0.32 -0.75 4.32 3.87 2cv5B1 LYS 91 HB2 0.09 0.09 0.14 -0.04 1.87 2.15 2cv5B1 LYS 91 HB3 0.10 0.13 0.12 -0.04 1.79 2.11 2cv5B1 LYS 91 HG2 0.07 0.02 -0.08 -0.04 1.46 1.42 2cv5B1 LYS 91 HG3 0.08 -0.07 0.04 -0.04 1.46 1.47 2cv5B1 LYS 91 HD2 0.13 -0.01 -0.01 -0.04 1.69 1.76 2cv5B1 LYS 91 HD3 0.08 0.02 -0.02 -0.04 1.68 1.72 2cv5B1 LYS 91 HE2 0.08 -0.01 -0.01 -0.04 2.99 3.00 2cv5B1 LYS 91 HE3 0.07 0.01 -0.01 -0.04 2.99 3.02 2cv5B1 ARG 92 H 0.10 0.51 -0.17 -0.55 8.46 8.35 2cv5B1 ARG 92 HA 0.06 0.02 0.42 -0.75 4.34 4.08 2cv5B1 ARG 92 HB2 0.10 0.11 0.13 -0.04 1.90 2.20 2cv5B1 ARG 92 HB3 0.05 -0.03 -0.02 -0.04 1.80 1.76 2cv5B1 ARG 92 HG2 0.11 -0.06 0.05 -0.04 1.67 1.73 2cv5B1 ARG 92 HG3 0.25 0.15 0.06 -0.04 1.67 2.09 2cv5B1 ARG 92 HD2 0.12 -0.03 -0.01 -0.04 3.22 3.25 2cv5B1 ARG 92 HD3 0.08 -0.00 -0.00 -0.04 3.22 3.25 2cv5B1 GLN 93 H 0.03 0.36 -0.37 -0.55 8.47 7.94 2cv5B1 GLN 93 HA 0.00 0.07 0.52 -0.75 4.36 4.20 2cv5B1 GLN 93 HB2 -0.03 0.04 0.07 -0.04 2.15 2.18 2cv5B1 GLN 93 HB3 -0.05 -0.06 0.12 -0.04 2.02 2.00 2cv5B1 GLN 93 HG2 -0.01 0.12 0.06 -0.04 2.40 2.53 2cv5B1 GLN 93 HG3 -0.11 -0.09 -0.06 -0.04 2.39 2.10 2cv5B1 GLN 93 HE21 -0.03 -0.04 -0.02 -0.04 6.97 6.83 2cv5B1 GLN 93 HE22 -0.01 -0.02 -0.05 -0.04 7.69 7.56 2cv5B1 GLY 94 H 0.03 0.39 -0.71 -0.55 8.43 7.59 2cv5B1 GLY 94 HA2 0.03 -0.00 0.31 -0.51 4.01 3.84 2cv5B1 GLY 94 HA3 0.02 0.03 0.39 -0.51 4.01 3.94 2cv5B1 ARG 95 H 0.04 0.69 -0.22 -0.55 8.46 8.41 2cv5B1 ARG 95 HA 0.04 0.19 0.81 -0.75 4.34 4.63 2cv5B1 ARG 95 HB2 0.07 -0.05 0.05 -0.04 1.90 1.94 2cv5B1 ARG 95 HB3 0.13 -0.05 0.09 -0.04 1.80 1.92 2cv5B1 ARG 95 HG2 0.06 0.24 -0.39 -0.04 1.67 1.54 2cv5B1 ARG 95 HG3 0.20 -0.09 -0.07 -0.04 1.67 1.68 2cv5B1 ARG 95 HD2 0.07 0.23 -0.15 -0.04 3.22 3.33 2cv5B1 ARG 95 HD3 0.14 -0.05 -0.06 -0.04 3.22 3.21 2cv5B1 THR 96 H 0.03 0.11 -0.30 -0.55 8.28 7.57 2cv5B1 THR 96 HA 0.06 -0.06 0.21 -0.75 4.39 3.85 2cv5B1 THR 96 HB -0.01 0.02 0.00 -0.04 4.32 4.29 2cv5B1 THR 96 HG23 0.15 -0.01 -0.20 -0.04 1.22 1.12 2cv5B1 LEU 97 H 0.09 0.10 0.18 -0.55 8.37 8.19 2cv5B1 LEU 97 HA 0.05 0.16 0.84 -0.75 4.35 4.65 2cv5B1 LEU 97 HB2 0.04 0.13 -0.01 -0.04 1.64 1.77 2cv5B1 LEU 97 HB3 0.05 -0.08 0.09 -0.04 1.64 1.66 2cv5B1 LEU 97 HG 0.22 -0.03 -0.36 -0.04 1.64 1.43 2cv5B1 LEU 97 HD13 0.11 -0.01 0.03 -0.04 0.93 1.01 2cv5B1 LEU 97 HD23 -0.20 -0.01 -0.09 -0.04 0.89 0.54 2cv5B1 TYR 98 H 0.20 0.23 0.16 -0.55 8.29 8.33 2cv5B1 TYR 98 HA 0.05 0.20 0.91 -0.75 4.56 4.96 2cv5B1 TYR 98 HB2 0.04 0.03 0.09 -0.04 3.06 3.18 2cv5B1 TYR 98 HB3 0.03 -0.00 -0.03 -0.04 2.98 2.93 2cv5B1 TYR 98 HD2 0.02 0.06 -0.33 -0.04 7.15 6.86 2cv5B1 TYR 98 HE2 0.02 0.00 -0.08 -0.04 6.85 6.75 2cv5B1 GLY 99 H 0.05 0.10 0.14 -0.55 8.43 8.18 2cv5B1 GLY 99 HA2 -0.06 0.01 0.33 -0.51 4.01 3.78 2cv5B1 GLY 99 HA3 -0.03 0.26 0.81 -0.51 4.01 4.54 2cv5B1 PHE 100 H 0.20 0.25 -0.13 -0.55 8.34 8.11 2cv5B1 PHE 100 HA -0.02 0.29 0.94 -0.75 4.62 5.08 2cv5B1 PHE 100 HB2 -0.02 0.04 -0.04 -0.04 3.15 3.09 2cv5B1 PHE 100 HB3 -0.03 -0.07 0.15 -0.04 3.06 3.07 2cv5B1 PHE 100 HD2 0.01 -0.03 -0.19 -0.04 7.28 7.02 2cv5B1 PHE 100 HE2 0.01 0.01 -0.05 -0.04 7.38 7.32 2cv5B1 PHE 100 HZ 0.01 0.00 -0.03 -0.04 7.32 7.25 2cv5B1 GLY 101 H -0.01 0.12 -0.15 -0.55 8.43 7.84 2cv5B1 GLY 101 HA2 -0.03 0.05 0.28 -0.51 4.01 3.80 2cv5B1 GLY 101 HA3 -0.02 0.16 0.75 -0.51 4.01 4.40 2cv5B1 GLY 102 H 0.02 0.10 -0.24 -0.55 8.43 7.76 2cv5B1 GLY 102 HA2 -0.05 0.13 0.20 -0.51 4.01 3.78 2cv5B1 GLY 102 HA3 -0.04 0.16 0.19 -0.51 4.01 3.82