============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 5 1.000 24.723 49.481 69.070 -99.200 -91.000 HIS 9 0.900 33.600 51.309 56.938 -99.200 -91.000 HIS 11 0.900 29.708 46.397 59.401 -99.200 -91.000 PHE 12 1.000 21.692 46.378 61.416 -99.200 -91.000 TYR 18 0.840 22.077 36.174 74.725 -99.200 -91.000 TYR 22 0.840 21.762 41.901 63.468 -99.200 -91.000 TYR 24 0.840 20.957 47.286 53.484 -99.200 -91.000 TYR 37 0.840 31.494 39.439 71.272 -99.200 -91.000 HIS 46 0.900 35.848 46.964 81.464 -99.200 -91.000 HIS 47 0.900 33.920 43.251 85.470 -99.200 -91.000 HIS 48 0.900 42.591 43.833 83.448 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kvpD1 GLN 21 HA 0.03 -0.03 0.16 -0.75 4.36 3.76 3kvpD1 GLN 21 HB2 0.04 -0.09 0.04 -0.04 2.15 2.11 3kvpD1 GLN 21 HB3 0.03 -0.02 0.10 -0.04 2.02 2.09 3kvpD1 GLN 21 HG2 0.02 0.02 0.06 -0.04 2.40 2.46 3kvpD1 GLN 21 HG3 0.03 -0.02 0.02 -0.04 2.39 2.38 3kvpD1 GLN 21 HE21 0.02 -0.01 0.02 -0.04 6.97 6.96 3kvpD1 GLN 21 HE22 0.02 0.02 0.02 -0.04 7.69 7.71 3kvpD1 PRO 22 HA 0.06 0.11 0.64 -0.51 4.44 4.74 3kvpD1 PRO 22 HB2 0.05 0.01 -0.04 -0.04 2.28 2.26 3kvpD1 PRO 22 HB3 0.05 -0.01 0.09 -0.04 2.02 2.11 3kvpD1 PRO 22 HG2 0.02 -0.01 0.05 -0.04 2.03 2.06 3kvpD1 PRO 22 HG3 0.02 -0.01 0.06 -0.04 2.03 2.05 3kvpD1 PRO 22 HD2 0.02 0.09 0.17 -0.04 3.68 3.92 3kvpD1 PRO 22 HD3 0.02 0.10 0.18 -0.04 3.65 3.91 3kvpD1 THR 23 H 0.09 0.24 0.31 -0.55 8.28 8.37 3kvpD1 THR 23 HA 0.06 0.16 0.90 -0.75 4.39 4.75 3kvpD1 THR 23 HB 0.06 0.05 -0.06 -0.04 4.32 4.33 3kvpD1 THR 23 HG23 0.12 -0.00 -0.00 -0.04 1.22 1.30 3kvpD1 SER 24 H 0.08 0.20 0.23 -0.55 8.46 8.42 3kvpD1 SER 24 HA 0.00 0.33 1.24 -0.75 4.49 5.31 3kvpD1 SER 24 HB2 -0.07 0.05 0.09 -0.04 3.95 3.97 3kvpD1 SER 24 HB3 -0.02 -0.04 -0.12 -0.04 3.93 3.71 3kvpD1 PHE 25 H -0.49 0.54 0.41 -0.55 8.34 8.24 3kvpD1 PHE 25 HA 0.05 0.13 0.80 -0.75 4.62 4.84 3kvpD1 PHE 25 HB2 0.05 0.09 0.08 -0.04 3.15 3.32 3kvpD1 PHE 25 HB3 0.04 0.04 -0.13 -0.04 3.06 2.97 3kvpD1 PHE 25 HD2 0.06 0.11 -0.29 -0.04 7.28 7.12 3kvpD1 PHE 25 HE2 0.06 0.01 -0.12 -0.04 7.38 7.29 3kvpD1 PHE 25 HZ 0.06 -0.00 -0.06 -0.04 7.32 7.27 3kvpD1 PRO 26 HA 0.15 0.13 0.76 -0.51 4.44 4.97 3kvpD1 PRO 26 HB2 0.10 0.07 0.03 -0.04 2.28 2.44 3kvpD1 PRO 26 HB3 0.07 0.00 0.12 -0.04 2.02 2.18 3kvpD1 PRO 26 HG2 0.11 0.02 0.07 -0.04 2.03 2.19 3kvpD1 PRO 26 HG3 0.08 0.03 0.09 -0.04 2.03 2.18 3kvpD1 PRO 26 HD2 0.22 0.11 0.27 -0.04 3.68 4.24 3kvpD1 PRO 26 HD3 0.12 0.15 0.23 -0.04 3.65 4.11 3kvpD1 LEU 27 H 0.18 0.65 0.30 -0.55 8.37 8.94 3kvpD1 LEU 27 HA 0.12 0.12 0.66 -0.75 4.35 4.49 3kvpD1 LEU 27 HB2 0.18 0.02 -0.31 -0.04 1.64 1.49 3kvpD1 LEU 27 HB3 0.08 -0.10 0.08 -0.04 1.64 1.65 3kvpD1 LEU 27 HG 0.29 -0.01 -0.59 -0.04 1.64 1.29 3kvpD1 LEU 27 HD13 0.18 -0.00 -0.20 -0.04 0.93 0.87 3kvpD1 LEU 27 HD23 0.24 0.02 -0.02 -0.04 0.89 1.09 3kvpD1 GLU 28 H -0.03 0.11 0.11 -0.55 8.60 8.24 3kvpD1 GLU 28 HA -0.06 0.09 0.44 -0.75 4.29 4.00 3kvpD1 GLU 28 HB2 -0.30 0.03 0.07 -0.04 2.09 1.84 3kvpD1 GLU 28 HB3 -0.68 -0.03 0.11 -0.04 1.99 1.34 3kvpD1 GLU 28 HG2 -0.14 0.02 0.04 -0.04 2.34 2.22 3kvpD1 GLU 28 HG3 -0.09 -0.01 0.05 -0.04 2.34 2.25 3kvpD1 HIS 29 H -0.09 0.13 0.20 -0.55 8.41 8.10 3kvpD1 HIS 29 HA 0.10 0.02 0.39 -0.75 4.63 4.39 3kvpD1 HIS 29 HB2 0.12 0.14 -0.04 -0.04 3.26 3.44 3kvpD1 HIS 29 HB3 0.14 0.02 0.18 -0.04 3.20 3.50 3kvpD1 HIS 29 HD2 -0.05 0.04 -0.06 -0.04 6.97 6.85 3kvpD1 HIS 29 HE1 0.02 0.02 0.03 -0.04 7.75 7.77 3kvpD1 ASN 30 H 0.18 0.07 -0.07 -0.55 8.53 8.16 3kvpD1 ASN 30 HA 0.20 0.03 0.34 -0.75 4.76 4.58 3kvpD1 ASN 30 HB2 0.15 -0.07 -0.35 -0.04 2.88 2.57 3kvpD1 ASN 30 HB3 0.17 0.12 0.35 -0.04 2.79 3.39 3kvpD1 ASN 30 HD21 0.24 -0.03 0.04 -0.04 7.03 7.24 3kvpD1 ASN 30 HD22 0.11 0.00 0.09 -0.04 7.74 7.90 3kvpD1 HIS 31 H 0.40 0.41 -0.63 -0.55 8.41 8.06 3kvpD1 HIS 31 HA 0.07 0.09 1.02 -0.75 4.63 5.06 3kvpD1 HIS 31 HB2 0.07 -0.05 -0.01 -0.04 3.26 3.23 3kvpD1 HIS 31 HB3 0.00 0.02 0.16 -0.04 3.20 3.34 3kvpD1 HIS 31 HD2 -0.01 -0.04 -0.07 -0.04 6.97 6.80 3kvpD1 HIS 31 HE1 0.08 -0.06 0.02 -0.04 7.75 7.75 3kvpD1 PHE 32 H -0.20 0.56 0.33 -0.55 8.34 8.47 3kvpD1 PHE 32 HA -0.01 0.07 0.62 -0.75 4.62 4.55 3kvpD1 PHE 32 HB2 -0.13 0.10 0.10 -0.04 3.15 3.18 3kvpD1 PHE 32 HB3 -0.02 0.02 -0.06 -0.04 3.06 2.96 3kvpD1 PHE 32 HD2 -0.05 0.08 -0.35 -0.04 7.28 6.92 3kvpD1 PHE 32 HE2 -0.36 0.00 -0.23 -0.04 7.38 6.75 3kvpD1 PHE 32 HZ -0.29 -0.01 -0.17 -0.04 7.32 6.81 3kvpD1 GLY 33 H -0.52 0.72 0.40 -0.55 8.43 8.48 3kvpD1 GLY 33 HA2 -0.09 0.27 1.22 -0.51 4.01 4.89 3kvpD1 GLY 33 HA3 -0.66 -0.01 0.39 -0.51 4.01 3.22 3kvpD1 VAL 34 H 0.10 0.63 0.36 -0.55 8.24 8.78 3kvpD1 VAL 34 HA 0.02 0.34 1.00 -0.75 4.13 4.74 3kvpD1 VAL 34 HB 0.25 -0.03 0.10 -0.04 2.12 2.39 3kvpD1 VAL 34 HG13 0.09 0.04 0.03 -0.04 0.97 1.09 3kvpD1 VAL 34 HG23 0.15 -0.02 -0.19 -0.04 0.95 0.85 3kvpD1 GLU 36 HA 0.09 -0.02 0.27 -0.75 4.29 3.88 3kvpD1 GLU 36 HB2 0.09 -0.06 0.08 -0.04 2.09 2.16 3kvpD1 GLU 36 HB3 0.10 -0.03 -0.01 -0.04 1.99 2.01 3kvpD1 GLU 36 HG2 0.07 -0.03 -0.19 -0.04 2.34 2.15 3kvpD1 GLU 36 HG3 0.06 0.03 -0.10 -0.04 2.34 2.28 3kvpD1 ASP 37 H 0.08 0.12 0.08 -0.55 8.40 8.14 3kvpD1 ASP 37 HA 0.09 0.03 0.34 -0.75 4.63 4.34 3kvpD1 ASP 37 HB2 0.29 0.32 0.43 -0.04 2.71 3.70 3kvpD1 ASP 37 HB3 0.24 -0.27 0.35 -0.04 2.70 2.98 3kvpD1 GLY 38 H 0.16 0.10 0.20 -0.55 8.43 8.34 3kvpD1 GLY 38 HA2 -0.02 0.20 0.71 -0.51 4.01 4.39 3kvpD1 GLY 38 HA3 -0.15 -0.09 0.39 -0.51 4.01 3.65 3kvpD1 TYR 39 H 0.29 0.51 -0.19 -0.55 8.29 8.35 3kvpD1 TYR 39 HA 0.06 0.06 0.93 -0.75 4.56 4.85 3kvpD1 TYR 39 HB2 0.05 0.19 0.18 -0.04 3.06 3.44 3kvpD1 TYR 39 HB3 0.04 0.03 -0.02 -0.04 2.98 2.99 3kvpD1 TYR 39 HD2 0.03 0.05 0.00 -0.04 7.15 7.19 3kvpD1 TYR 39 HE2 0.02 -0.01 0.00 -0.04 6.85 6.82 3kvpD1 ILE 40 H 0.14 0.30 0.37 -0.55 8.25 8.51 3kvpD1 ILE 40 HA 0.17 0.39 1.01 -0.75 4.18 5.00 3kvpD1 ILE 40 HB 0.16 -0.12 0.12 -0.04 1.89 2.00 3kvpD1 ILE 40 HG12 0.12 0.11 -0.08 -0.04 1.49 1.60 3kvpD1 ILE 40 HG13 0.07 -0.05 -0.08 -0.04 1.21 1.11 3kvpD1 ILE 40 HG23 0.20 -0.01 -0.12 -0.04 0.93 0.96 3kvpD1 ILE 40 HD13 0.00 -0.02 -0.05 -0.04 0.88 0.77 3kvpD1 LYS 41 H 0.13 0.71 0.31 -0.55 8.42 9.01 3kvpD1 LYS 41 HA -0.05 0.22 1.09 -0.75 4.32 4.82 3kvpD1 LYS 41 HB2 0.13 -0.06 0.14 -0.04 1.87 2.04 3kvpD1 LYS 41 HB3 -0.36 -0.02 0.02 -0.04 1.79 1.39 3kvpD1 LYS 41 HG2 -0.01 -0.03 -0.07 -0.04 1.46 1.31 3kvpD1 LYS 41 HG3 0.11 0.06 -0.43 -0.04 1.46 1.16 3kvpD1 LYS 41 HD2 0.22 -0.02 -0.08 -0.04 1.69 1.77 3kvpD1 LYS 41 HD3 0.10 -0.04 -0.07 -0.04 1.68 1.63 3kvpD1 LYS 41 HE2 -0.01 -0.06 -0.08 -0.04 2.99 2.81 3kvpD1 LYS 41 HE3 0.08 0.13 -0.13 -0.04 2.99 3.03 3kvpD1 ILE 42 H -0.16 0.69 0.38 -0.55 8.25 8.61 3kvpD1 ILE 42 HA -0.11 0.27 1.30 -0.75 4.18 4.90 3kvpD1 ILE 42 HB -0.00 -0.06 0.14 -0.04 1.89 1.93 3kvpD1 ILE 42 HG12 0.11 -0.01 -0.06 -0.04 1.49 1.49 3kvpD1 ILE 42 HG13 0.09 0.07 -0.02 -0.04 1.21 1.30 3kvpD1 ILE 42 HG23 0.05 0.00 -0.08 -0.04 0.93 0.86 3kvpD1 ILE 42 HD13 0.15 -0.04 -0.26 -0.04 0.88 0.69 3kvpD1 TYR 43 H -0.28 0.85 0.51 -0.55 8.29 8.82 3kvpD1 TYR 43 HA -0.29 0.17 1.18 -0.75 4.56 4.87 3kvpD1 TYR 43 HB2 -2.38 0.01 -0.01 -0.04 3.06 0.64 3kvpD1 TYR 43 HB3 -0.77 -0.00 -0.03 -0.04 2.98 2.14 3kvpD1 TYR 43 HD2 -0.23 0.04 -0.25 -0.04 7.15 6.68 3kvpD1 TYR 43 HE2 0.01 0.00 -0.11 -0.04 6.85 6.71 3kvpD1 GLU 44 H -0.12 0.53 0.38 -0.55 8.60 8.84 3kvpD1 GLU 44 HA -0.36 0.21 0.92 -0.75 4.29 4.31 3kvpD1 GLU 44 HB2 -0.61 0.00 -0.02 -0.04 2.09 1.42 3kvpD1 GLU 44 HB3 -0.20 -0.08 0.11 -0.04 1.99 1.78 3kvpD1 GLU 44 HG2 -0.19 -0.01 -0.35 -0.04 2.34 1.75 3kvpD1 GLU 44 HG3 -0.71 0.15 -0.02 -0.04 2.34 1.72 3kvpD1 TYR 45 H 0.19 0.74 0.27 -0.55 8.29 8.94 3kvpD1 TYR 45 HA 0.08 0.19 1.06 -0.75 4.56 5.14 3kvpD1 TYR 45 HB2 0.23 -0.02 -0.00 -0.04 3.06 3.23 3kvpD1 TYR 45 HB3 0.13 0.09 0.18 -0.04 2.98 3.34 3kvpD1 TYR 45 HD2 0.04 -0.01 -0.20 -0.04 7.15 6.94 3kvpD1 TYR 45 HE2 0.01 0.01 -0.21 -0.04 6.85 6.62 3kvpD1 ASN 46 H -0.26 1.05 0.27 -0.55 8.53 9.04 3kvpD1 ASN 46 HA -0.24 0.18 1.00 -0.75 4.76 4.94 3kvpD1 ASN 46 HB2 -0.12 0.09 0.02 -0.04 2.88 2.82 3kvpD1 ASN 46 HB3 -0.16 0.02 0.17 -0.04 2.79 2.79 3kvpD1 ASN 46 HD21 -0.06 0.02 -0.01 -0.04 7.03 6.94 3kvpD1 ASN 46 HD22 -0.06 0.09 -0.02 -0.04 7.74 7.71 3kvpD1 GLU 47 H -0.33 0.30 0.09 -0.55 8.60 8.12 3kvpD1 GLU 47 HA -0.49 0.09 0.29 -0.75 4.29 3.43 3kvpD1 GLU 47 HB2 0.01 0.05 0.09 -0.04 2.09 2.20 3kvpD1 GLU 47 HB3 -0.06 -0.03 0.11 -0.04 1.99 1.98 3kvpD1 GLU 47 HG2 0.01 0.03 -0.13 -0.04 2.34 2.21 3kvpD1 GLU 47 HG3 0.13 0.02 0.04 -0.04 2.34 2.49 3kvpD1 SER 48 H -0.13 0.04 -0.20 -0.55 8.46 7.63 3kvpD1 SER 48 HA -0.04 0.11 0.33 -0.75 4.49 4.14 3kvpD1 SER 48 HB2 -0.04 0.02 0.06 -0.04 3.95 3.96 3kvpD1 SER 48 HB3 -0.06 -0.07 0.08 -0.04 3.93 3.84 3kvpD1 ARG 49 H -0.10 0.03 -0.16 -0.55 8.46 7.67 3kvpD1 ARG 49 HA -0.03 0.16 0.71 -0.75 4.34 4.42 3kvpD1 ARG 49 HB2 -0.06 0.00 -0.08 -0.04 1.90 1.72 3kvpD1 ARG 49 HB3 -0.03 0.03 0.08 -0.04 1.80 1.83 3kvpD1 ARG 49 HG2 -0.04 -0.01 -0.09 -0.04 1.67 1.49 3kvpD1 ARG 49 HG3 -0.06 -0.07 -0.00 -0.04 1.67 1.50 3kvpD1 ARG 49 HD2 -0.03 -0.02 -0.03 -0.04 3.22 3.10 3kvpD1 ARG 49 HD3 -0.03 0.02 -0.03 -0.04 3.22 3.13 3kvpD1 ASN 50 H -0.13 0.06 -0.72 -0.55 8.53 7.20 3kvpD1 ASN 50 HA -0.09 -0.05 0.29 -0.75 4.76 4.15 3kvpD1 ASN 50 HB2 0.04 0.06 -0.03 -0.04 2.88 2.91 3kvpD1 ASN 50 HB3 0.03 0.10 -0.06 -0.04 2.79 2.81 3kvpD1 ASN 50 HD21 0.07 -0.05 0.03 -0.04 7.03 7.03 3kvpD1 ASN 50 HD22 0.05 0.01 0.05 -0.04 7.74 7.81 3kvpD1 GLU 51 H -0.20 0.30 0.02 -0.55 8.60 8.18 3kvpD1 GLU 51 HA 0.13 0.11 0.54 -0.75 4.29 4.32 3kvpD1 GLU 51 HB2 0.04 -0.00 0.10 -0.04 2.09 2.19 3kvpD1 GLU 51 HB3 0.01 0.24 -0.35 -0.04 1.99 1.86 3kvpD1 GLU 51 HG2 -0.04 -0.15 -0.14 -0.04 2.34 1.97 3kvpD1 GLU 51 HG3 0.01 0.02 -0.37 -0.04 2.34 1.95 3kvpD1 VAL 52 H 0.13 0.21 0.18 -0.55 8.24 8.21 3kvpD1 VAL 52 HA 0.15 0.39 1.35 -0.75 4.13 5.27 3kvpD1 VAL 52 HB 0.36 0.02 -0.01 -0.04 2.12 2.45 3kvpD1 VAL 52 HG13 0.17 -0.01 -0.04 -0.04 0.97 1.05 3kvpD1 VAL 52 HG23 0.20 -0.02 -0.26 -0.04 0.95 0.83 3kvpD1 LYS 53 H 0.05 0.55 0.36 -0.55 8.42 8.83 3kvpD1 LYS 53 HA 0.05 0.16 0.92 -0.75 4.32 4.70 3kvpD1 LYS 53 HB2 -0.03 -0.04 0.05 -0.04 1.87 1.80 3kvpD1 LYS 53 HB3 -0.02 0.12 -0.08 -0.04 1.79 1.77 3kvpD1 LYS 53 HG2 0.01 0.06 -0.07 -0.04 1.46 1.42 3kvpD1 LYS 53 HG3 -0.00 -0.05 -0.33 -0.04 1.46 1.03 3kvpD1 LYS 53 HD2 -0.02 -0.03 -0.07 -0.04 1.69 1.53 3kvpD1 LYS 53 HD3 -0.01 0.04 -0.05 -0.04 1.68 1.62 3kvpD1 LYS 53 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.91 3kvpD1 LYS 53 HE3 -0.01 -0.02 -0.09 -0.04 2.99 2.82 3kvpD1 LEU 54 H 0.03 0.16 0.12 -0.55 8.37 8.14 3kvpD1 LEU 54 HA -0.39 0.10 0.76 -0.75 4.35 4.06 3kvpD1 LEU 54 HB2 -0.03 -0.00 0.09 -0.04 1.64 1.65 3kvpD1 LEU 54 HB3 -0.07 -0.01 0.15 -0.04 1.64 1.67 3kvpD1 LEU 54 HG -0.20 -0.02 -0.25 -0.04 1.64 1.13 3kvpD1 LEU 54 HD13 -0.82 0.07 0.01 -0.04 0.93 0.15 3kvpD1 LEU 54 HD23 -0.09 -0.00 -0.06 -0.04 0.89 0.70 3kvpD1 LYS 55 H -0.25 0.70 0.48 -0.55 8.42 8.80 3kvpD1 LYS 55 HA -0.07 0.14 0.77 -0.75 4.32 4.41 3kvpD1 LYS 55 HB2 -0.04 0.04 -0.06 -0.04 1.87 1.77 3kvpD1 LYS 55 HB3 0.01 -0.04 -0.05 -0.04 1.79 1.67 3kvpD1 LYS 55 HG2 -0.02 -0.00 -0.09 -0.04 1.46 1.31 3kvpD1 LYS 55 HG3 -0.08 0.03 -0.16 -0.04 1.46 1.21 3kvpD1 LYS 55 HD2 -0.02 -0.03 -0.08 -0.04 1.69 1.53 3kvpD1 LYS 55 HD3 0.18 0.03 -0.15 -0.04 1.68 1.70 3kvpD1 LYS 55 HE2 0.29 -0.01 -0.05 -0.04 2.99 3.18 3kvpD1 LYS 55 HE3 0.12 -0.00 -0.06 -0.04 2.99 3.01 3kvpD1 LYS 56 H -0.19 0.37 0.27 -0.55 8.42 8.33 3kvpD1 LYS 56 HA -0.13 0.13 0.64 -0.75 4.32 4.20 3kvpD1 LYS 56 HB2 -0.02 0.08 -0.34 -0.04 1.87 1.55 3kvpD1 LYS 56 HB3 0.02 -0.07 -0.04 -0.04 1.79 1.66 3kvpD1 LYS 56 HG2 0.07 -0.03 -0.08 -0.04 1.46 1.38 3kvpD1 LYS 56 HG3 -0.38 -0.05 0.02 -0.04 1.46 1.01 3kvpD1 LYS 56 HD2 -0.09 0.17 0.15 -0.04 1.69 1.87 3kvpD1 LYS 56 HD3 -0.02 -0.03 0.00 -0.04 1.68 1.60 3kvpD1 LYS 56 HE2 -0.10 -0.01 0.03 -0.04 2.99 2.87 3kvpD1 LYS 56 HE3 -0.33 -0.02 0.00 -0.04 2.99 2.60 3kvpD1 GLU 57 H -0.25 0.25 0.16 -0.55 8.60 8.22 3kvpD1 GLU 57 HA -0.03 0.30 1.06 -0.75 4.29 4.87 3kvpD1 GLU 57 HB2 -0.10 -0.05 -0.03 -0.04 2.09 1.87 3kvpD1 GLU 57 HB3 -0.03 -0.02 -0.04 -0.04 1.99 1.86 3kvpD1 GLU 57 HG2 0.02 0.16 0.09 -0.04 2.34 2.57 3kvpD1 GLU 57 HG3 -0.11 -0.02 -0.02 -0.04 2.34 2.14 3kvpD1 TYR 58 H 0.18 0.75 0.33 -0.55 8.29 9.00 3kvpD1 TYR 58 HA 0.02 0.14 0.93 -0.75 4.56 4.90 3kvpD1 TYR 58 HB2 0.01 0.01 0.04 -0.04 3.06 3.08 3kvpD1 TYR 58 HB3 -0.01 0.01 -0.13 -0.04 2.98 2.81 3kvpD1 TYR 58 HD2 -0.00 -0.01 -0.11 -0.04 7.15 6.98 3kvpD1 TYR 58 HE2 -0.01 0.00 -0.08 -0.04 6.85 6.73 3kvpD1 ALA 59 H 0.08 0.16 0.16 -0.55 8.40 8.25 3kvpD1 ALA 59 HA -0.40 0.21 0.83 -0.75 4.34 4.23 3kvpD1 ALA 59 HB3 -0.18 0.01 0.15 -0.04 1.41 1.35 3kvpD1 ASP 60 H -0.15 1.11 0.38 -0.55 8.40 9.19 3kvpD1 ASP 60 HA -0.05 0.01 0.39 -0.75 4.63 4.22 3kvpD1 ASP 60 HB2 -0.04 0.16 0.14 -0.04 2.71 2.93 3kvpD1 ASP 60 HB3 -0.07 -0.05 0.19 -0.04 2.70 2.72 3kvpD1 ASP 61 H -0.10 0.09 -0.31 -0.55 8.40 7.54 3kvpD1 ASP 61 HA -0.04 0.10 0.46 -0.75 4.63 4.40 3kvpD1 ASP 61 HB2 -0.02 0.05 0.02 -0.04 2.71 2.72 3kvpD1 ASP 61 HB3 -0.04 0.04 0.08 -0.04 2.70 2.74 3kvpD1 GLU 62 H -0.03 0.29 -0.09 -0.55 8.60 8.22 3kvpD1 GLU 62 HA -0.01 0.08 0.48 -0.75 4.29 4.09 3kvpD1 GLU 62 HB2 0.04 0.03 0.10 -0.04 2.09 2.22 3kvpD1 GLU 62 HB3 0.02 -0.03 0.13 -0.04 1.99 2.07 3kvpD1 GLU 62 HG2 0.07 0.24 0.25 -0.04 2.34 2.86 3kvpD1 GLU 62 HG3 0.13 0.03 -0.11 -0.04 2.34 2.36 3kvpD1 LEU 63 H -0.04 0.28 -0.27 -0.55 8.37 7.79 3kvpD1 LEU 63 HA -0.12 0.04 0.48 -0.75 4.35 4.00 3kvpD1 LEU 63 HB2 -0.10 0.14 0.16 -0.04 1.64 1.79 3kvpD1 LEU 63 HB3 -0.16 0.00 -0.03 -0.04 1.64 1.41 3kvpD1 LEU 63 HG -0.16 -0.04 -0.07 -0.04 1.64 1.32 3kvpD1 LEU 63 HD13 -0.19 -0.00 -0.08 -0.04 0.93 0.62 3kvpD1 LEU 63 HD23 -0.52 0.00 -0.03 -0.04 0.89 0.29 3kvpD1 GLU 64 H -0.09 0.56 -0.05 -0.55 8.60 8.47 3kvpD1 GLU 64 HA -0.23 0.01 0.37 -0.75 4.29 3.69 3kvpD1 GLU 64 HB2 -0.07 0.05 0.21 -0.04 2.09 2.25 3kvpD1 GLU 64 HB3 -0.09 0.02 -0.03 -0.04 1.99 1.85 3kvpD1 GLU 64 HG2 0.10 -0.01 0.00 -0.04 2.34 2.39 3kvpD1 GLU 64 HG3 -0.10 -0.02 0.05 -0.04 2.34 2.23 3kvpD1 LEU 65 H -0.08 0.54 -0.18 -0.55 8.37 8.10 3kvpD1 LEU 65 HA -0.04 0.04 0.39 -0.75 4.35 3.99 3kvpD1 LEU 65 HB2 -0.02 0.04 0.19 -0.04 1.64 1.81 3kvpD1 LEU 65 HB3 0.00 0.00 -0.02 -0.04 1.64 1.58 3kvpD1 LEU 65 HG -0.00 0.11 0.02 -0.04 1.64 1.72 3kvpD1 LEU 65 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.88 3kvpD1 LEU 65 HD23 0.05 -0.02 -0.02 -0.04 0.89 0.86 3kvpD1 GLU 66 H -0.05 0.61 -0.07 -0.55 8.60 8.54 3kvpD1 GLU 66 HA -0.01 -0.05 0.31 -0.75 4.29 3.79 3kvpD1 GLU 66 HB2 -0.01 -0.08 0.10 -0.04 2.09 2.05 3kvpD1 GLU 66 HB3 -0.06 0.10 0.20 -0.04 1.99 2.20 3kvpD1 GLU 66 HG2 -0.02 -0.03 -0.23 -0.04 2.34 2.03 3kvpD1 GLU 66 HG3 -0.03 -0.08 -0.03 -0.04 2.34 2.16 3kvpD1 HIS 67 H -0.10 0.40 -0.52 -0.55 8.41 7.65 3kvpD1 HIS 67 HA -0.16 -0.03 0.24 -0.75 4.63 3.92 3kvpD1 HIS 67 HB2 -0.18 -0.02 0.05 -0.04 3.26 3.07 3kvpD1 HIS 67 HB3 -0.35 0.10 0.12 -0.04 3.20 3.03 3kvpD1 HIS 67 HD2 -0.11 -0.02 0.04 -0.04 6.97 6.84 3kvpD1 HIS 67 HE1 -0.00 -0.03 -0.03 -0.04 7.75 7.64 3kvpD1 HIS 68 H -0.44 0.61 0.00 -0.55 8.41 8.04 3kvpD1 HIS 68 HA -0.29 -0.00 0.70 -0.75 4.63 4.29 3kvpD1 HIS 68 HB2 -0.04 0.03 0.25 -0.04 3.26 3.46 3kvpD1 HIS 68 HB3 -0.06 -0.07 0.14 -0.04 3.20 3.17 3kvpD1 HIS 68 HD2 -0.12 -0.01 -0.08 -0.04 6.97 6.71 3kvpD1 HIS 68 HE1 0.01 -0.08 -0.04 -0.04 7.75 7.59 3kvpD1 HIS 69 H -0.54 0.40 -0.26 -0.55 8.41 7.47 3kvpD1 HIS 69 HA -0.02 0.12 0.13 -0.75 4.63 4.11 3kvpD1 HIS 69 HB2 -0.01 -0.01 -0.09 -0.04 3.26 3.11 3kvpD1 HIS 69 HB3 -0.01 -0.05 0.06 -0.04 3.20 3.17 3kvpD1 HIS 69 HD2 -0.04 -0.03 -0.02 -0.04 6.97 6.83 3kvpD1 HIS 69 HE1 -0.02 -0.04 0.04 -0.04 7.75 7.68