============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 6 1.000 25.015 56.602 74.594 -99.200 -91.000 HIS 10 0.900 37.881 57.687 66.316 -99.200 -91.000 HIS 12 0.900 35.362 53.502 70.888 -99.200 -91.000 PHE 13 1.000 28.245 49.278 70.800 -99.200 -91.000 TYR 19 0.840 26.519 50.397 87.139 -99.200 -91.000 TYR 23 0.840 29.136 47.352 75.518 -99.200 -91.000 TYR 25 0.840 31.977 45.356 64.648 -99.200 -91.000 TYR 38 0.840 29.045 57.972 84.398 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kvpA1 PRO 20 HA 0.02 -0.09 0.25 -0.51 4.44 4.10 3kvpA1 PRO 20 HB2 0.04 -0.08 0.02 -0.04 2.28 2.22 3kvpA1 PRO 20 HB3 0.03 -0.01 0.04 -0.04 2.02 2.04 3kvpA1 PRO 20 HG2 0.03 -0.02 0.05 -0.04 2.03 2.04 3kvpA1 PRO 20 HG3 0.02 0.00 0.05 -0.04 2.03 2.06 3kvpA1 PRO 20 HD2 0.02 0.00 0.06 -0.04 3.68 3.73 3kvpA1 PRO 20 HD3 0.02 -0.00 0.04 -0.04 3.65 3.67 3kvpA1 GLN 21 H 0.03 0.09 0.11 -0.55 8.47 8.16 3kvpA1 GLN 21 HA 0.03 0.22 0.80 -0.75 4.36 4.64 3kvpA1 GLN 21 HB2 0.02 -0.09 0.13 -0.04 2.15 2.17 3kvpA1 GLN 21 HB3 0.03 0.07 0.03 -0.04 2.02 2.11 3kvpA1 GLN 21 HG2 0.01 -0.04 0.03 -0.04 2.40 2.36 3kvpA1 GLN 21 HG3 0.02 0.08 0.08 -0.04 2.39 2.52 3kvpA1 GLN 21 HE21 0.01 0.00 -0.06 -0.04 6.97 6.88 3kvpA1 GLN 21 HE22 0.01 -0.04 -0.02 -0.04 7.69 7.61 3kvpA1 PRO 22 HA 0.07 0.05 0.52 -0.51 4.44 4.57 3kvpA1 PRO 22 HB2 0.04 0.02 -0.03 -0.04 2.28 2.27 3kvpA1 PRO 22 HB3 0.05 0.05 0.13 -0.04 2.02 2.22 3kvpA1 PRO 22 HG2 0.02 -0.00 0.07 -0.04 2.03 2.08 3kvpA1 PRO 22 HG3 0.03 0.03 0.08 -0.04 2.03 2.13 3kvpA1 PRO 22 HD2 0.02 0.04 0.28 -0.04 3.68 3.99 3kvpA1 PRO 22 HD3 0.03 0.21 0.27 -0.04 3.65 4.12 3kvpA1 THR 23 H 0.09 0.28 0.34 -0.55 8.28 8.45 3kvpA1 THR 23 HA 0.06 0.13 0.72 -0.75 4.39 4.55 3kvpA1 THR 23 HB 0.08 0.07 -0.00 -0.04 4.32 4.42 3kvpA1 THR 23 HG23 0.16 -0.01 -0.02 -0.04 1.22 1.30 3kvpA1 SER 24 H 0.08 0.20 0.21 -0.55 8.46 8.41 3kvpA1 SER 24 HA -0.05 0.21 0.98 -0.75 4.49 4.88 3kvpA1 SER 24 HB2 -0.06 0.08 0.21 -0.04 3.95 4.15 3kvpA1 SER 24 HB3 -0.01 -0.05 -0.00 -0.04 3.93 3.83 3kvpA1 PHE 25 H -0.43 0.52 0.40 -0.55 8.34 8.27 3kvpA1 PHE 25 HA 0.05 0.12 0.78 -0.75 4.62 4.82 3kvpA1 PHE 25 HB2 0.05 0.10 0.07 -0.04 3.15 3.32 3kvpA1 PHE 25 HB3 0.05 0.06 -0.14 -0.04 3.06 2.98 3kvpA1 PHE 25 HD2 0.06 0.11 -0.31 -0.04 7.28 7.10 3kvpA1 PHE 25 HE2 0.06 0.02 -0.13 -0.04 7.38 7.28 3kvpA1 PHE 25 HZ 0.05 0.00 -0.10 -0.04 7.32 7.23 3kvpA1 PRO 26 HA 0.17 0.16 0.80 -0.51 4.44 5.05 3kvpA1 PRO 26 HB2 0.10 0.07 0.05 -0.04 2.28 2.45 3kvpA1 PRO 26 HB3 0.07 0.01 0.12 -0.04 2.02 2.17 3kvpA1 PRO 26 HG2 0.11 0.01 0.00 -0.04 2.03 2.12 3kvpA1 PRO 26 HG3 0.07 0.03 0.06 -0.04 2.03 2.15 3kvpA1 PRO 26 HD2 0.19 0.09 0.26 -0.04 3.68 4.19 3kvpA1 PRO 26 HD3 0.11 0.13 0.20 -0.04 3.65 4.05 3kvpA1 LEU 27 H 0.18 0.61 0.29 -0.55 8.37 8.91 3kvpA1 LEU 27 HA 0.10 0.11 0.61 -0.75 4.35 4.41 3kvpA1 LEU 27 HB2 0.18 0.01 -0.27 -0.04 1.64 1.52 3kvpA1 LEU 27 HB3 0.06 -0.08 0.07 -0.04 1.64 1.64 3kvpA1 LEU 27 HG 0.32 0.05 -0.67 -0.04 1.64 1.30 3kvpA1 LEU 27 HD13 0.19 -0.01 -0.23 -0.04 0.93 0.84 3kvpA1 LEU 27 HD23 0.15 0.00 -0.00 -0.04 0.89 1.00 3kvpA1 GLU 28 H -0.05 0.11 0.12 -0.55 8.60 8.23 3kvpA1 GLU 28 HA -0.03 0.06 0.41 -0.75 4.29 3.97 3kvpA1 GLU 28 HB2 -0.41 0.03 0.04 -0.04 2.09 1.71 3kvpA1 GLU 28 HB3 -0.53 -0.02 0.13 -0.04 1.99 1.53 3kvpA1 GLU 28 HG2 -0.10 0.02 0.05 -0.04 2.34 2.27 3kvpA1 GLU 28 HG3 -0.10 -0.02 0.10 -0.04 2.34 2.28 3kvpA1 HIS 29 H 0.10 0.13 0.21 -0.55 8.41 8.31 3kvpA1 HIS 29 HA 0.08 0.02 0.38 -0.75 4.63 4.36 3kvpA1 HIS 29 HB2 0.01 0.14 -0.13 -0.04 3.26 3.25 3kvpA1 HIS 29 HB3 0.12 0.02 0.19 -0.04 3.20 3.48 3kvpA1 HIS 29 HD2 -0.06 0.03 -0.05 -0.04 6.97 6.86 3kvpA1 HIS 29 HE1 0.01 0.02 0.03 -0.04 7.75 7.76 3kvpA1 ASN 30 H 0.20 0.06 -0.09 -0.55 8.53 8.15 3kvpA1 ASN 30 HA 0.21 0.03 0.35 -0.75 4.76 4.60 3kvpA1 ASN 30 HB2 0.15 -0.09 -0.28 -0.04 2.88 2.62 3kvpA1 ASN 30 HB3 0.17 0.15 0.37 -0.04 2.79 3.45 3kvpA1 ASN 30 HD21 0.26 -0.04 0.04 -0.04 7.03 7.26 3kvpA1 ASN 30 HD22 0.08 0.06 0.12 -0.04 7.74 7.95 3kvpA1 HIS 31 H 0.39 0.40 -0.44 -0.55 8.41 8.22 3kvpA1 HIS 31 HA 0.11 0.21 1.07 -0.75 4.63 5.27 3kvpA1 HIS 31 HB2 0.07 -0.02 -0.04 -0.04 3.26 3.23 3kvpA1 HIS 31 HB3 0.02 -0.03 0.08 -0.04 3.20 3.22 3kvpA1 HIS 31 HD2 -0.01 -0.05 -0.13 -0.04 6.97 6.73 3kvpA1 HIS 31 HE1 0.09 -0.04 -0.02 -0.04 7.75 7.73 3kvpA1 PHE 32 H -0.20 0.60 0.42 -0.55 8.34 8.62 3kvpA1 PHE 32 HA 0.03 0.04 0.39 -0.75 4.62 4.32 3kvpA1 PHE 32 HB2 -0.10 0.09 0.19 -0.04 3.15 3.29 3kvpA1 PHE 32 HB3 0.01 0.07 0.03 -0.04 3.06 3.13 3kvpA1 PHE 32 HD2 -0.04 0.09 -0.36 -0.04 7.28 6.92 3kvpA1 PHE 32 HE2 -0.23 -0.00 -0.20 -0.04 7.38 6.91 3kvpA1 PHE 32 HZ -0.31 -0.01 -0.15 -0.04 7.32 6.81 3kvpA1 GLY 33 H -0.32 0.73 0.41 -0.55 8.43 8.70 3kvpA1 GLY 33 HA2 -0.20 0.30 1.11 -0.51 4.01 4.71 3kvpA1 GLY 33 HA3 -1.15 -0.02 0.30 -0.51 4.01 2.63 3kvpA1 VAL 34 H 0.01 0.71 0.36 -0.55 8.24 8.77 3kvpA1 VAL 34 HA -0.02 0.30 0.84 -0.75 4.13 4.49 3kvpA1 VAL 34 HB 0.27 -0.02 0.14 -0.04 2.12 2.47 3kvpA1 VAL 34 HG13 0.09 0.03 -0.01 -0.04 0.97 1.04 3kvpA1 VAL 34 HG23 0.13 -0.01 -0.17 -0.04 0.95 0.85 3kvpA1 GLU 36 HA 0.09 -0.12 0.27 -0.75 4.29 3.77 3kvpA1 GLU 36 HB2 0.08 -0.08 0.05 -0.04 2.09 2.10 3kvpA1 GLU 36 HB3 0.09 0.01 -0.02 -0.04 1.99 2.03 3kvpA1 GLU 36 HG2 0.07 0.03 -0.22 -0.04 2.34 2.18 3kvpA1 GLU 36 HG3 0.06 0.02 -0.04 -0.04 2.34 2.33 3kvpA1 ASP 37 H 0.07 0.09 0.03 -0.55 8.40 8.04 3kvpA1 ASP 37 HA 0.05 -0.05 0.38 -0.75 4.63 4.26 3kvpA1 ASP 37 HB2 0.06 -0.01 0.09 -0.04 2.71 2.81 3kvpA1 ASP 37 HB3 0.06 0.03 0.07 -0.04 2.70 2.81 3kvpA1 GLY 38 H 0.03 0.09 -0.00 -0.55 8.43 8.00 3kvpA1 GLY 38 HA2 -0.08 0.03 0.30 -0.51 4.01 3.76 3kvpA1 GLY 38 HA3 -0.12 0.05 0.34 -0.51 4.01 3.77 3kvpA1 TYR 39 H 0.13 0.33 -0.56 -0.55 8.29 7.65 3kvpA1 TYR 39 HA 0.02 0.10 1.02 -0.75 4.56 4.94 3kvpA1 TYR 39 HB2 0.03 0.25 0.05 -0.04 3.06 3.34 3kvpA1 TYR 39 HB3 0.03 -0.08 -0.06 -0.04 2.98 2.83 3kvpA1 TYR 39 HD2 -0.00 0.11 -0.14 -0.04 7.15 7.08 3kvpA1 TYR 39 HE2 -0.03 -0.06 -0.09 -0.04 6.85 6.63 3kvpA1 ILE 40 H 0.28 0.64 0.31 -0.55 8.25 8.93 3kvpA1 ILE 40 HA 0.21 0.36 0.89 -0.75 4.18 4.88 3kvpA1 ILE 40 HB 0.36 -0.07 0.09 -0.04 1.89 2.24 3kvpA1 ILE 40 HG12 0.25 0.08 -0.16 -0.04 1.49 1.61 3kvpA1 ILE 40 HG13 0.26 -0.07 -0.32 -0.04 1.21 1.05 3kvpA1 ILE 40 HG23 0.27 -0.02 -0.20 -0.04 0.93 0.93 3kvpA1 ILE 40 HD13 0.19 -0.02 -0.11 -0.04 0.88 0.90 3kvpA1 LYS 41 H 0.11 0.81 0.29 -0.55 8.42 9.08 3kvpA1 LYS 41 HA -0.05 0.26 1.21 -0.75 4.32 4.99 3kvpA1 LYS 41 HB2 0.05 0.03 0.18 -0.04 1.87 2.09 3kvpA1 LYS 41 HB3 -0.47 -0.03 0.03 -0.04 1.79 1.28 3kvpA1 LYS 41 HG2 -0.08 -0.04 0.01 -0.04 1.46 1.31 3kvpA1 LYS 41 HG3 0.05 0.01 -0.22 -0.04 1.46 1.26 3kvpA1 LYS 41 HD2 0.10 0.04 -0.02 -0.04 1.69 1.76 3kvpA1 LYS 41 HD3 -0.05 -0.05 -0.03 -0.04 1.68 1.50 3kvpA1 LYS 41 HE2 -0.13 -0.05 -0.04 -0.04 2.99 2.73 3kvpA1 LYS 41 HE3 -0.05 0.08 -0.05 -0.04 2.99 2.92 3kvpA1 ILE 42 H -0.17 0.63 0.37 -0.55 8.25 8.53 3kvpA1 ILE 42 HA -0.12 0.29 1.06 -0.75 4.18 4.66 3kvpA1 ILE 42 HB -0.05 -0.10 0.15 -0.04 1.89 1.85 3kvpA1 ILE 42 HG12 0.01 0.05 -0.08 -0.04 1.49 1.43 3kvpA1 ILE 42 HG13 0.02 -0.01 -0.07 -0.04 1.21 1.10 3kvpA1 ILE 42 HG23 0.06 0.01 -0.09 -0.04 0.93 0.87 3kvpA1 ILE 42 HD13 0.11 0.00 -0.21 -0.04 0.88 0.73 3kvpA1 TYR 43 H -0.33 0.80 0.48 -0.55 8.29 8.68 3kvpA1 TYR 43 HA -0.28 0.10 1.23 -0.75 4.56 4.85 3kvpA1 TYR 43 HB2 -1.92 -0.04 -0.00 -0.04 3.06 1.06 3kvpA1 TYR 43 HB3 -0.46 0.08 0.04 -0.04 2.98 2.60 3kvpA1 TYR 43 HD2 -0.33 0.07 -0.22 -0.04 7.15 6.63 3kvpA1 TYR 43 HE2 -0.04 0.02 -0.08 -0.04 6.85 6.70 3kvpA1 GLU 44 H -0.12 0.63 0.36 -0.55 8.60 8.93 3kvpA1 GLU 44 HA -0.25 0.28 1.00 -0.75 4.29 4.57 3kvpA1 GLU 44 HB2 -1.10 0.03 -0.01 -0.04 2.09 0.97 3kvpA1 GLU 44 HB3 -0.25 -0.06 0.07 -0.04 1.99 1.70 3kvpA1 GLU 44 HG2 -0.09 -0.14 -0.54 -0.04 2.34 1.53 3kvpA1 GLU 44 HG3 -0.13 0.21 -0.15 -0.04 2.34 2.23 3kvpA1 TYR 45 H 0.25 0.66 0.26 -0.55 8.29 8.91 3kvpA1 TYR 45 HA 0.07 0.31 1.12 -0.75 4.56 5.31 3kvpA1 TYR 45 HB2 0.19 -0.02 0.03 -0.04 3.06 3.22 3kvpA1 TYR 45 HB3 0.12 0.05 0.20 -0.04 2.98 3.31 3kvpA1 TYR 45 HD2 0.04 0.04 -0.17 -0.04 7.15 7.01 3kvpA1 TYR 45 HE2 0.01 -0.00 -0.19 -0.04 6.85 6.62 3kvpA1 ASN 46 H -0.16 0.76 0.22 -0.55 8.53 8.80 3kvpA1 ASN 46 HA -0.21 0.17 0.95 -0.75 4.76 4.92 3kvpA1 ASN 46 HB2 -0.09 0.10 0.04 -0.04 2.88 2.89 3kvpA1 ASN 46 HB3 -0.13 -0.03 0.19 -0.04 2.79 2.78 3kvpA1 ASN 46 HD21 -0.05 0.02 0.00 -0.04 7.03 6.95 3kvpA1 ASN 46 HD22 -0.05 0.09 -0.00 -0.04 7.74 7.73 3kvpA1 GLU 47 H -0.35 0.29 0.08 -0.55 8.60 8.07 3kvpA1 GLU 47 HA -0.68 0.11 0.38 -0.75 4.29 3.35 3kvpA1 GLU 47 HB2 -0.08 0.06 0.09 -0.04 2.09 2.12 3kvpA1 GLU 47 HB3 -0.09 -0.03 0.10 -0.04 1.99 1.93 3kvpA1 GLU 47 HG2 -0.01 0.03 -0.19 -0.04 2.34 2.12 3kvpA1 GLU 47 HG3 0.09 0.02 0.04 -0.04 2.34 2.45 3kvpA1 SER 48 H -0.13 0.06 -0.15 -0.55 8.46 7.69 3kvpA1 SER 48 HA -0.05 0.13 0.37 -0.75 4.49 4.19 3kvpA1 SER 48 HB2 -0.04 0.06 -0.04 -0.04 3.95 3.89 3kvpA1 SER 48 HB3 -0.04 0.03 0.07 -0.04 3.93 3.95 3kvpA1 ARG 49 H -0.10 0.01 -0.18 -0.55 8.46 7.63 3kvpA1 ARG 49 HA -0.03 0.18 0.71 -0.75 4.34 4.44 3kvpA1 ARG 49 HB2 -0.06 -0.04 -0.00 -0.04 1.90 1.76 3kvpA1 ARG 49 HB3 -0.02 0.04 0.04 -0.04 1.80 1.81 3kvpA1 ARG 49 HG2 -0.03 0.05 -0.06 -0.04 1.67 1.60 3kvpA1 ARG 49 HG3 -0.04 -0.09 -0.04 -0.04 1.67 1.46 3kvpA1 ARG 49 HD2 -0.02 0.03 -0.01 -0.04 3.22 3.18 3kvpA1 ARG 49 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.12 3kvpA1 ASN 50 H -0.14 0.06 -0.60 -0.55 8.53 7.31 3kvpA1 ASN 50 HA -0.04 -0.01 0.30 -0.75 4.76 4.26 3kvpA1 ASN 50 HB2 0.04 0.05 -0.12 -0.04 2.88 2.80 3kvpA1 ASN 50 HB3 0.04 0.12 0.17 -0.04 2.79 3.09 3kvpA1 ASN 50 HD21 0.07 -0.05 0.02 -0.04 7.03 7.03 3kvpA1 ASN 50 HD22 0.05 0.01 0.05 -0.04 7.74 7.82 3kvpA1 GLU 51 H -0.12 0.32 0.05 -0.55 8.60 8.30 3kvpA1 GLU 51 HA 0.09 0.22 0.92 -0.75 4.29 4.77 3kvpA1 GLU 51 HB2 -0.02 -0.13 -0.05 -0.04 2.09 1.85 3kvpA1 GLU 51 HB3 0.03 0.05 -0.13 -0.04 1.99 1.90 3kvpA1 GLU 51 HG2 0.03 0.05 -0.03 -0.04 2.34 2.35 3kvpA1 GLU 51 HG3 0.01 0.19 -0.40 -0.04 2.34 2.09 3kvpA1 VAL 52 H 0.12 0.21 0.16 -0.55 8.24 8.18 3kvpA1 VAL 52 HA 0.18 0.40 1.10 -0.75 4.13 5.06 3kvpA1 VAL 52 HB 0.11 -0.02 0.08 -0.04 2.12 2.24 3kvpA1 VAL 52 HG13 0.15 -0.01 -0.20 -0.04 0.97 0.87 3kvpA1 VAL 52 HG23 0.22 -0.01 -0.13 -0.04 0.95 0.99 3kvpA1 LYS 53 H 0.06 0.64 0.31 -0.55 8.42 8.89 3kvpA1 LYS 53 HA 0.05 0.15 0.83 -0.75 4.32 4.59 3kvpA1 LYS 53 HB2 -0.02 -0.05 0.05 -0.04 1.87 1.80 3kvpA1 LYS 53 HB3 -0.01 0.12 -0.03 -0.04 1.79 1.83 3kvpA1 LYS 53 HG2 0.01 -0.06 -0.37 -0.04 1.46 1.00 3kvpA1 LYS 53 HG3 -0.01 -0.02 -0.08 -0.04 1.46 1.32 3kvpA1 LYS 53 HD2 -0.00 0.03 0.03 -0.04 1.69 1.71 3kvpA1 LYS 53 HD3 0.02 0.08 0.06 -0.04 1.68 1.79 3kvpA1 LYS 53 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.89 3kvpA1 LYS 53 HE3 -0.00 -0.03 -0.04 -0.04 2.99 2.88 3kvpA1 LEU 54 H 0.02 0.17 0.12 -0.55 8.37 8.13 3kvpA1 LEU 54 HA -0.40 0.11 0.80 -0.75 4.35 4.11 3kvpA1 LEU 54 HB2 -0.04 -0.01 0.10 -0.04 1.64 1.65 3kvpA1 LEU 54 HB3 -0.11 0.01 0.07 -0.04 1.64 1.57 3kvpA1 LEU 54 HG -0.38 0.01 -0.04 -0.04 1.64 1.19 3kvpA1 LEU 54 HD13 -0.12 -0.00 -0.11 -0.04 0.93 0.66 3kvpA1 LEU 54 HD23 -0.58 -0.02 -0.09 -0.04 0.89 0.17 3kvpA1 LYS 55 H -0.27 0.84 0.45 -0.55 8.42 8.89 3kvpA1 LYS 55 HA -0.06 0.19 0.87 -0.75 4.32 4.56 3kvpA1 LYS 55 HB2 -0.05 0.07 -0.05 -0.04 1.87 1.81 3kvpA1 LYS 55 HB3 0.01 -0.03 -0.02 -0.04 1.79 1.71 3kvpA1 LYS 55 HG2 -0.12 -0.04 -0.26 -0.04 1.46 1.00 3kvpA1 LYS 55 HG3 -0.06 0.00 -0.16 -0.04 1.46 1.20 3kvpA1 LYS 55 HD2 -0.01 0.04 -0.01 -0.04 1.69 1.67 3kvpA1 LYS 55 HD3 -0.04 -0.02 -0.19 -0.04 1.68 1.39 3kvpA1 LYS 55 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.93 3kvpA1 LYS 55 HE3 -0.01 -0.02 -0.07 -0.04 2.99 2.85 3kvpA1 LYS 56 H -0.18 0.29 0.21 -0.55 8.42 8.19 3kvpA1 LYS 56 HA -0.03 0.12 0.80 -0.75 4.32 4.45 3kvpA1 LYS 56 HB2 -0.01 0.10 -0.32 -0.04 1.87 1.60 3kvpA1 LYS 56 HB3 -0.02 -0.10 0.03 -0.04 1.79 1.66 3kvpA1 LYS 56 HG2 0.02 -0.04 -0.07 -0.04 1.46 1.32 3kvpA1 LYS 56 HG3 0.05 0.06 -0.28 -0.04 1.46 1.25 3kvpA1 LYS 56 HD2 0.02 -0.05 0.21 -0.04 1.69 1.83 3kvpA1 LYS 56 HD3 0.02 0.00 0.07 -0.04 1.68 1.73 3kvpA1 LYS 56 HE2 0.05 -0.06 0.01 -0.04 2.99 2.95 3kvpA1 LYS 56 HE3 0.10 0.16 0.05 -0.04 2.99 3.26 3kvpA1 GLU 57 H 0.01 0.19 0.20 -0.55 8.60 8.45 3kvpA1 GLU 57 HA 0.03 0.24 1.05 -0.75 4.29 4.85 3kvpA1 GLU 57 HB2 0.01 -0.02 0.09 -0.04 2.09 2.12 3kvpA1 GLU 57 HB3 0.01 0.04 0.03 -0.04 1.99 2.02 3kvpA1 GLU 57 HG2 -0.11 0.05 -0.06 -0.04 2.34 2.18 3kvpA1 GLU 57 HG3 -0.08 -0.06 -0.15 -0.04 2.34 2.02 3kvpA1 TYR 58 H 0.28 0.42 0.23 -0.55 8.29 8.66 3kvpA1 TYR 58 HA 0.08 0.11 0.88 -0.75 4.56 4.87 3kvpA1 TYR 58 HB2 0.04 0.04 -0.15 -0.04 3.06 2.95 3kvpA1 TYR 58 HB3 0.07 0.10 0.07 -0.04 2.98 3.18 3kvpA1 TYR 58 HD2 0.03 -0.02 -0.10 -0.04 7.15 7.02 3kvpA1 TYR 58 HE2 -0.00 -0.03 -0.09 -0.04 6.85 6.69 3kvpA1 ALA 59 H -0.31 0.16 0.14 -0.55 8.40 7.84 3kvpA1 ALA 59 HA -0.81 0.27 0.81 -0.75 4.34 3.86 3kvpA1 ALA 59 HB3 -0.31 0.01 0.12 -0.04 1.41 1.19 3kvpA1 ASP 60 H -0.40 0.68 0.08 -0.55 8.40 8.21 3kvpA1 ASP 60 HA -0.23 0.03 0.36 -0.75 4.63 4.03 3kvpA1 ASP 60 HB2 0.10 0.02 -0.16 -0.04 2.71 2.63 3kvpA1 ASP 60 HB3 -0.06 -0.03 -0.08 -0.04 2.70 2.49 3kvpA1 ASP 61 H -0.29 0.48 -0.13 -0.55 8.40 7.92 3kvpA1 ASP 61 HA -0.09 0.19 0.81 -0.75 4.63 4.79 3kvpA1 ASP 61 HB2 -0.09 0.00 0.14 -0.04 2.71 2.72 3kvpA1 ASP 61 HB3 -0.16 0.04 -0.19 -0.04 2.70 2.35 3kvpA1 GLU 62 H -0.05 0.11 -0.07 -0.55 8.60 8.05 3kvpA1 GLU 62 HA -0.03 0.18 0.55 -0.75 4.29 4.24 3kvpA1 GLU 62 HB2 0.05 0.01 0.06 -0.04 2.09 2.17 3kvpA1 GLU 62 HB3 0.03 0.02 0.06 -0.04 1.99 2.06 3kvpA1 GLU 62 HG2 -0.01 0.03 -0.00 -0.04 2.34 2.32 3kvpA1 GLU 62 HG3 0.01 0.01 0.04 -0.04 2.34 2.37