============================================================================= 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 14.151 63.831 66.170 -99.200 -91.000 HIS 10 0.900 24.927 73.275 61.646 -99.200 -91.000 HIS 12 0.900 20.219 73.157 66.407 -99.200 -91.000 PHE 13 1.000 18.823 67.578 72.399 -99.200 -91.000 TYR 19 0.840 2.879 69.211 72.910 -99.200 -91.000 TYR 23 0.840 14.486 69.905 74.225 -99.200 -91.000 TYR 25 0.840 25.701 70.570 74.955 -99.200 -91.000 TYR 38 0.840 6.372 72.778 64.934 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kvpB1 PRO 20 HA 0.02 -0.10 0.26 -0.51 4.44 4.11 3kvpB1 PRO 20 HB2 0.04 -0.05 0.06 -0.04 2.28 2.28 3kvpB1 PRO 20 HB3 0.04 -0.04 0.08 -0.04 2.02 2.06 3kvpB1 PRO 20 HG2 0.03 0.01 0.06 -0.04 2.03 2.09 3kvpB1 PRO 20 HG3 0.03 -0.01 0.06 -0.04 2.03 2.07 3kvpB1 PRO 20 HD2 0.02 0.01 0.06 -0.04 3.68 3.73 3kvpB1 PRO 20 HD3 0.02 -0.01 0.04 -0.04 3.65 3.67 3kvpB1 GLN 21 H 0.03 0.06 0.13 -0.55 8.47 8.15 3kvpB1 GLN 21 HA 0.02 0.19 0.68 -0.75 4.36 4.50 3kvpB1 GLN 21 HB2 0.02 -0.05 0.07 -0.04 2.15 2.16 3kvpB1 GLN 21 HB3 0.02 0.13 0.13 -0.04 2.02 2.26 3kvpB1 GLN 21 HG2 0.01 0.04 0.01 -0.04 2.40 2.42 3kvpB1 GLN 21 HG3 0.02 -0.09 -0.04 -0.04 2.39 2.24 3kvpB1 GLN 21 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 3kvpB1 GLN 21 HE22 0.01 0.00 -0.00 -0.04 7.69 7.66 3kvpB1 PRO 22 HA 0.07 0.15 0.80 -0.51 4.44 4.94 3kvpB1 PRO 22 HB2 0.05 0.01 -0.05 -0.04 2.28 2.24 3kvpB1 PRO 22 HB3 0.06 0.05 0.09 -0.04 2.02 2.18 3kvpB1 PRO 22 HG2 0.02 0.02 0.06 -0.04 2.03 2.09 3kvpB1 PRO 22 HG3 0.03 0.07 0.07 -0.04 2.03 2.16 3kvpB1 PRO 22 HD2 0.02 0.08 0.25 -0.04 3.68 3.99 3kvpB1 PRO 22 HD3 0.02 0.12 0.28 -0.04 3.65 4.04 3kvpB1 THR 23 H 0.10 0.32 0.32 -0.55 8.28 8.48 3kvpB1 THR 23 HA 0.07 0.11 0.56 -0.75 4.39 4.38 3kvpB1 THR 23 HB 0.06 0.04 -0.05 -0.04 4.32 4.33 3kvpB1 THR 23 HG23 0.11 -0.00 -0.06 -0.04 1.22 1.23 3kvpB1 SER 24 H 0.11 0.23 0.23 -0.55 8.46 8.49 3kvpB1 SER 24 HA 0.17 0.30 1.12 -0.75 4.49 5.33 3kvpB1 SER 24 HB2 0.02 0.04 0.14 -0.04 3.95 4.10 3kvpB1 SER 24 HB3 0.06 -0.04 -0.08 -0.04 3.93 3.83 3kvpB1 PHE 25 H -0.23 0.48 0.40 -0.55 8.34 8.44 3kvpB1 PHE 25 HA 0.05 0.11 0.75 -0.75 4.62 4.78 3kvpB1 PHE 25 HB2 0.05 0.07 0.08 -0.04 3.15 3.30 3kvpB1 PHE 25 HB3 0.05 0.08 -0.22 -0.04 3.06 2.92 3kvpB1 PHE 25 HD2 0.07 0.12 -0.27 -0.04 7.28 7.16 3kvpB1 PHE 25 HE2 0.05 0.01 -0.14 -0.04 7.38 7.26 3kvpB1 PHE 25 HZ 0.04 -0.00 -0.07 -0.04 7.32 7.24 3kvpB1 PRO 26 HA 0.11 0.15 0.75 -0.51 4.44 4.94 3kvpB1 PRO 26 HB2 0.08 0.06 0.07 -0.04 2.28 2.45 3kvpB1 PRO 26 HB3 0.06 0.01 0.13 -0.04 2.02 2.17 3kvpB1 PRO 26 HG2 0.12 0.02 0.07 -0.04 2.03 2.20 3kvpB1 PRO 26 HG3 0.07 0.03 0.09 -0.04 2.03 2.18 3kvpB1 PRO 26 HD2 0.22 0.11 0.28 -0.04 3.68 4.25 3kvpB1 PRO 26 HD3 0.11 0.14 0.20 -0.04 3.65 4.05 3kvpB1 LEU 27 H 0.14 0.58 0.32 -0.55 8.37 8.87 3kvpB1 LEU 27 HA 0.10 0.10 0.59 -0.75 4.35 4.39 3kvpB1 LEU 27 HB2 0.15 0.02 -0.27 -0.04 1.64 1.51 3kvpB1 LEU 27 HB3 0.07 -0.12 0.09 -0.04 1.64 1.64 3kvpB1 LEU 27 HG 0.17 0.01 -0.71 -0.04 1.64 1.07 3kvpB1 LEU 27 HD13 0.12 -0.01 -0.21 -0.04 0.93 0.78 3kvpB1 LEU 27 HD23 0.26 0.01 0.01 -0.04 0.89 1.13 3kvpB1 GLU 28 H -0.03 0.11 0.12 -0.55 8.60 8.25 3kvpB1 GLU 28 HA -0.08 0.09 0.39 -0.75 4.29 3.94 3kvpB1 GLU 28 HB2 -0.31 0.03 0.05 -0.04 2.09 1.83 3kvpB1 GLU 28 HB3 -0.60 -0.02 0.14 -0.04 1.99 1.46 3kvpB1 GLU 28 HG2 -0.11 0.03 0.01 -0.04 2.34 2.24 3kvpB1 GLU 28 HG3 -0.08 -0.02 0.08 -0.04 2.34 2.28 3kvpB1 HIS 29 H -0.17 0.13 0.20 -0.55 8.41 8.03 3kvpB1 HIS 29 HA 0.09 0.02 0.40 -0.75 4.63 4.40 3kvpB1 HIS 29 HB2 0.06 0.15 -0.14 -0.04 3.26 3.29 3kvpB1 HIS 29 HB3 0.14 0.02 0.16 -0.04 3.20 3.48 3kvpB1 HIS 29 HD2 -0.07 0.03 -0.09 -0.04 6.97 6.79 3kvpB1 HIS 29 HE1 0.01 0.02 0.03 -0.04 7.75 7.77 3kvpB1 ASN 30 H 0.17 0.06 -0.10 -0.55 8.53 8.11 3kvpB1 ASN 30 HA 0.20 0.03 0.35 -0.75 4.76 4.59 3kvpB1 ASN 30 HB2 0.16 -0.12 -0.33 -0.04 2.88 2.55 3kvpB1 ASN 30 HB3 0.18 0.17 0.33 -0.04 2.79 3.43 3kvpB1 ASN 30 HD21 0.25 -0.03 0.05 -0.04 7.03 7.25 3kvpB1 ASN 30 HD22 0.10 -0.03 0.12 -0.04 7.74 7.90 3kvpB1 HIS 31 H 0.40 0.40 -0.54 -0.55 8.41 8.12 3kvpB1 HIS 31 HA 0.08 0.13 1.12 -0.75 4.63 5.21 3kvpB1 HIS 31 HB2 0.07 -0.08 -0.04 -0.04 3.26 3.17 3kvpB1 HIS 31 HB3 -0.01 0.01 0.11 -0.04 3.20 3.27 3kvpB1 HIS 31 HD2 0.00 -0.05 -0.10 -0.04 6.97 6.78 3kvpB1 HIS 31 HE1 0.08 -0.06 0.01 -0.04 7.75 7.73 3kvpB1 PHE 32 H -0.22 0.70 0.41 -0.55 8.34 8.67 3kvpB1 PHE 32 HA -0.10 0.07 0.54 -0.75 4.62 4.37 3kvpB1 PHE 32 HB2 -0.15 0.09 0.14 -0.04 3.15 3.20 3kvpB1 PHE 32 HB3 -0.03 0.04 -0.06 -0.04 3.06 2.97 3kvpB1 PHE 32 HD2 -0.02 0.07 -0.36 -0.04 7.28 6.92 3kvpB1 PHE 32 HE2 -0.18 0.01 -0.21 -0.04 7.38 6.95 3kvpB1 PHE 32 HZ -0.27 0.00 -0.16 -0.04 7.32 6.85 3kvpB1 GLY 33 H -0.63 0.71 0.42 -0.55 8.43 8.39 3kvpB1 GLY 33 HA2 -0.18 0.24 1.27 -0.51 4.01 4.82 3kvpB1 GLY 33 HA3 -0.88 -0.01 0.37 -0.51 4.01 2.98 3kvpB1 VAL 34 H 0.09 0.75 0.39 -0.55 8.24 8.93 3kvpB1 VAL 34 HA 0.14 0.31 0.99 -0.75 4.13 4.83 3kvpB1 VAL 34 HB 0.25 -0.03 0.11 -0.04 2.12 2.41 3kvpB1 VAL 34 HG13 0.13 0.03 0.04 -0.04 0.97 1.12 3kvpB1 VAL 34 HG23 0.26 -0.01 -0.19 -0.04 0.95 0.97 3kvpB1 GLU 36 HA 0.08 0.01 0.29 -0.75 4.29 3.92 3kvpB1 GLU 36 HB2 0.09 -0.10 0.04 -0.04 2.09 2.08 3kvpB1 GLU 36 HB3 0.09 0.01 -0.11 -0.04 1.99 1.94 3kvpB1 GLU 36 HG2 0.05 0.04 -0.26 -0.04 2.34 2.13 3kvpB1 GLU 36 HG3 0.05 0.02 -0.28 -0.04 2.34 2.08 3kvpB1 ASP 37 H 0.07 0.16 -0.01 -0.55 8.40 8.07 3kvpB1 ASP 37 HA 0.07 -0.04 0.31 -0.75 4.63 4.21 3kvpB1 ASP 37 HB2 0.06 -0.02 0.14 -0.04 2.71 2.85 3kvpB1 ASP 37 HB3 0.05 0.03 0.01 -0.04 2.70 2.75 3kvpB1 GLY 38 H 0.08 0.03 -0.25 -0.55 8.43 7.75 3kvpB1 GLY 38 HA2 0.06 -0.06 0.27 -0.51 4.01 3.77 3kvpB1 GLY 38 HA3 0.07 -0.01 0.45 -0.51 4.01 4.01 3kvpB1 TYR 39 H 0.16 0.28 0.01 -0.55 8.29 8.18 3kvpB1 TYR 39 HA 0.06 0.04 0.60 -0.75 4.56 4.51 3kvpB1 TYR 39 HB2 0.05 0.21 -0.28 -0.04 3.06 3.00 3kvpB1 TYR 39 HB3 0.06 -0.07 -0.10 -0.04 2.98 2.82 3kvpB1 TYR 39 HD2 0.04 0.09 -0.09 -0.04 7.15 7.15 3kvpB1 TYR 39 HE2 0.02 -0.05 -0.11 -0.04 6.85 6.66 3kvpB1 ILE 40 H 0.13 0.58 0.26 -0.55 8.25 8.67 3kvpB1 ILE 40 HA 0.17 0.46 1.19 -0.75 4.18 5.25 3kvpB1 ILE 40 HB 0.07 -0.09 0.14 -0.04 1.89 1.97 3kvpB1 ILE 40 HG12 0.10 0.21 -0.31 -0.04 1.49 1.45 3kvpB1 ILE 40 HG13 0.02 -0.06 -0.21 -0.04 1.21 0.91 3kvpB1 ILE 40 HG23 0.14 -0.01 -0.13 -0.04 0.93 0.89 3kvpB1 ILE 40 HD13 0.01 -0.02 -0.09 -0.04 0.88 0.74 3kvpB1 LYS 41 H 0.13 0.70 0.31 -0.55 8.42 9.00 3kvpB1 LYS 41 HA -0.02 0.21 1.17 -0.75 4.32 4.93 3kvpB1 LYS 41 HB2 0.06 -0.01 0.12 -0.04 1.87 1.99 3kvpB1 LYS 41 HB3 -0.45 0.00 0.05 -0.04 1.79 1.35 3kvpB1 LYS 41 HG2 0.04 -0.01 -0.04 -0.04 1.46 1.41 3kvpB1 LYS 41 HG3 0.12 0.03 -0.24 -0.04 1.46 1.34 3kvpB1 LYS 41 HD2 0.11 0.01 -0.08 -0.04 1.69 1.69 3kvpB1 LYS 41 HD3 -0.03 -0.02 -0.05 -0.04 1.68 1.53 3kvpB1 LYS 41 HE2 -0.04 -0.02 -0.08 -0.04 2.99 2.80 3kvpB1 LYS 41 HE3 -0.11 0.04 -0.11 -0.04 2.99 2.77 3kvpB1 ILE 42 H -0.18 0.62 0.37 -0.55 8.25 8.50 3kvpB1 ILE 42 HA -0.17 0.25 1.19 -0.75 4.18 4.70 3kvpB1 ILE 42 HB -0.00 -0.06 0.12 -0.04 1.89 1.91 3kvpB1 ILE 42 HG12 0.07 -0.03 -0.08 -0.04 1.49 1.42 3kvpB1 ILE 42 HG13 0.00 0.07 -0.06 -0.04 1.21 1.18 3kvpB1 ILE 42 HG23 0.02 -0.01 -0.15 -0.04 0.93 0.75 3kvpB1 ILE 42 HD13 0.12 0.01 -0.36 -0.04 0.88 0.61 3kvpB1 TYR 43 H -0.38 0.87 0.47 -0.55 8.29 8.70 3kvpB1 TYR 43 HA -0.26 0.11 1.13 -0.75 4.56 4.79 3kvpB1 TYR 43 HB2 -1.98 -0.01 -0.03 -0.04 3.06 0.99 3kvpB1 TYR 43 HB3 -0.46 0.04 -0.05 -0.04 2.98 2.47 3kvpB1 TYR 43 HD2 -0.26 0.04 -0.21 -0.04 7.15 6.68 3kvpB1 TYR 43 HE2 0.00 0.01 -0.11 -0.04 6.85 6.72 3kvpB1 GLU 44 H -0.10 0.66 0.36 -0.55 8.60 8.97 3kvpB1 GLU 44 HA -0.33 0.21 1.11 -0.75 4.29 4.53 3kvpB1 GLU 44 HB2 -1.19 0.04 0.04 -0.04 2.09 0.95 3kvpB1 GLU 44 HB3 -0.27 -0.01 0.09 -0.04 1.99 1.77 3kvpB1 GLU 44 HG2 -0.13 -0.10 -0.16 -0.04 2.34 1.91 3kvpB1 GLU 44 HG3 -0.15 0.08 -0.73 -0.04 2.34 1.50 3kvpB1 TYR 45 H 0.16 0.86 0.32 -0.55 8.29 9.08 3kvpB1 TYR 45 HA 0.06 0.29 1.21 -0.75 4.56 5.36 3kvpB1 TYR 45 HB2 0.24 -0.03 -0.01 -0.04 3.06 3.21 3kvpB1 TYR 45 HB3 0.13 0.06 0.20 -0.04 2.98 3.32 3kvpB1 TYR 45 HD2 0.04 0.02 -0.15 -0.04 7.15 7.02 3kvpB1 TYR 45 HE2 0.01 -0.01 -0.20 -0.04 6.85 6.60 3kvpB1 ASN 46 H -0.25 0.54 0.20 -0.55 8.53 8.48 3kvpB1 ASN 46 HA -0.22 0.14 0.87 -0.75 4.76 4.80 3kvpB1 ASN 46 HB2 -0.11 0.09 0.04 -0.04 2.88 2.86 3kvpB1 ASN 46 HB3 -0.16 0.01 0.18 -0.04 2.79 2.77 3kvpB1 ASN 46 HD21 -0.05 0.03 -0.02 -0.04 7.03 6.94 3kvpB1 ASN 46 HD22 -0.06 0.08 -0.01 -0.04 7.74 7.71 3kvpB1 GLU 47 H -0.29 0.28 0.12 -0.55 8.60 8.17 3kvpB1 GLU 47 HA -0.46 0.10 0.35 -0.75 4.29 3.52 3kvpB1 GLU 47 HB2 0.01 0.06 0.12 -0.04 2.09 2.24 3kvpB1 GLU 47 HB3 -0.05 -0.04 0.12 -0.04 1.99 1.99 3kvpB1 GLU 47 HG2 0.02 0.03 -0.16 -0.04 2.34 2.18 3kvpB1 GLU 47 HG3 0.12 0.02 0.05 -0.04 2.34 2.49 3kvpB1 SER 48 H -0.12 0.06 -0.17 -0.55 8.46 7.69 3kvpB1 SER 48 HA -0.04 0.12 0.32 -0.75 4.49 4.14 3kvpB1 SER 48 HB2 -0.06 -0.06 0.05 -0.04 3.95 3.84 3kvpB1 SER 48 HB3 -0.03 0.07 -0.07 -0.04 3.93 3.86 3kvpB1 ARG 49 H -0.11 0.08 -0.24 -0.55 8.46 7.64 3kvpB1 ARG 49 HA -0.03 0.19 0.78 -0.75 4.34 4.53 3kvpB1 ARG 49 HB2 -0.07 -0.03 -0.01 -0.04 1.90 1.75 3kvpB1 ARG 49 HB3 -0.03 0.04 0.06 -0.04 1.80 1.83 3kvpB1 ARG 49 HG2 -0.03 0.06 -0.11 -0.04 1.67 1.55 3kvpB1 ARG 49 HG3 -0.05 -0.10 -0.07 -0.04 1.67 1.42 3kvpB1 ARG 49 HD2 -0.02 0.03 -0.02 -0.04 3.22 3.17 3kvpB1 ARG 49 HD3 -0.03 -0.02 -0.03 -0.04 3.22 3.10 3kvpB1 ASN 50 H -0.11 0.17 -0.52 -0.55 8.53 7.51 3kvpB1 ASN 50 HA -0.01 -0.00 0.31 -0.75 4.76 4.30 3kvpB1 ASN 50 HB2 0.04 0.03 -0.04 -0.04 2.88 2.87 3kvpB1 ASN 50 HB3 0.03 0.14 0.17 -0.04 2.79 3.09 3kvpB1 ASN 50 HD21 0.06 -0.05 0.03 -0.04 7.03 7.02 3kvpB1 ASN 50 HD22 0.04 0.01 0.05 -0.04 7.74 7.81 3kvpB1 GLU 51 H -0.19 0.33 0.03 -0.55 8.60 8.23 3kvpB1 GLU 51 HA 0.09 0.19 0.82 -0.75 4.29 4.64 3kvpB1 GLU 51 HB2 -0.03 -0.11 -0.10 -0.04 2.09 1.81 3kvpB1 GLU 51 HB3 0.02 0.00 -0.05 -0.04 1.99 1.92 3kvpB1 GLU 51 HG2 0.02 0.06 -0.06 -0.04 2.34 2.32 3kvpB1 GLU 51 HG3 -0.00 0.30 -0.71 -0.04 2.34 1.88 3kvpB1 VAL 52 H 0.10 0.23 0.13 -0.55 8.24 8.15 3kvpB1 VAL 52 HA 0.18 0.35 1.11 -0.75 4.13 5.02 3kvpB1 VAL 52 HB 0.10 -0.02 0.13 -0.04 2.12 2.29 3kvpB1 VAL 52 HG13 0.13 -0.01 -0.27 -0.04 0.97 0.78 3kvpB1 VAL 52 HG23 0.22 -0.00 -0.17 -0.04 0.95 0.96 3kvpB1 LYS 53 H 0.04 0.49 0.26 -0.55 8.42 8.65 3kvpB1 LYS 53 HA 0.05 0.17 1.03 -0.75 4.32 4.81 3kvpB1 LYS 53 HB2 -0.02 -0.04 0.08 -0.04 1.87 1.85 3kvpB1 LYS 53 HB3 -0.00 0.12 0.02 -0.04 1.79 1.89 3kvpB1 LYS 53 HG2 -0.00 -0.08 -0.19 -0.04 1.46 1.15 3kvpB1 LYS 53 HG3 -0.01 0.00 -0.04 -0.04 1.46 1.37 3kvpB1 LYS 53 HD2 0.02 0.13 -0.11 -0.04 1.69 1.69 3kvpB1 LYS 53 HD3 0.01 -0.02 -0.08 -0.04 1.68 1.54 3kvpB1 LYS 53 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 3kvpB1 LYS 53 HE3 0.01 0.06 0.08 -0.04 2.99 3.09 3kvpB1 LEU 54 H 0.06 0.16 0.15 -0.55 8.37 8.18 3kvpB1 LEU 54 HA -0.19 0.06 0.73 -0.75 4.35 4.20 3kvpB1 LEU 54 HB2 0.04 -0.01 0.13 -0.04 1.64 1.76 3kvpB1 LEU 54 HB3 -0.07 0.01 -0.00 -0.04 1.64 1.55 3kvpB1 LEU 54 HG -0.42 -0.01 -0.02 -0.04 1.64 1.14 3kvpB1 LEU 54 HD13 -0.07 -0.00 -0.07 -0.04 0.93 0.75 3kvpB1 LEU 54 HD23 -0.46 0.02 0.02 -0.04 0.89 0.43 3kvpB1 LYS 55 H -0.21 0.61 0.47 -0.55 8.42 8.73 3kvpB1 LYS 55 HA -0.04 0.17 0.88 -0.75 4.32 4.58 3kvpB1 LYS 55 HB2 -0.02 0.04 0.03 -0.04 1.87 1.88 3kvpB1 LYS 55 HB3 0.02 -0.04 -0.00 -0.04 1.79 1.73 3kvpB1 LYS 55 HG2 -0.08 0.08 -0.20 -0.04 1.46 1.21 3kvpB1 LYS 55 HG3 -0.04 -0.01 -0.15 -0.04 1.46 1.22 3kvpB1 LYS 55 HD2 -0.00 0.02 -0.03 -0.04 1.69 1.63 3kvpB1 LYS 55 HD3 -0.03 -0.02 -0.16 -0.04 1.68 1.43 3kvpB1 LYS 55 HE2 0.03 -0.02 -0.04 -0.04 2.99 2.92 3kvpB1 LYS 55 HE3 -0.03 -0.01 -0.05 -0.04 2.99 2.85 3kvpB1 LYS 56 H -0.12 0.39 0.38 -0.55 8.42 8.51 3kvpB1 LYS 56 HA -0.05 0.16 0.73 -0.75 4.32 4.41 3kvpB1 LYS 56 HB2 0.05 0.06 -0.26 -0.04 1.87 1.67 3kvpB1 LYS 56 HB3 0.10 -0.05 -0.01 -0.04 1.79 1.79 3kvpB1 LYS 56 HG2 0.28 -0.02 -0.02 -0.04 1.46 1.65 3kvpB1 LYS 56 HG3 0.09 -0.03 -0.02 -0.04 1.46 1.45 3kvpB1 LYS 56 HD2 -0.11 0.00 0.19 -0.04 1.69 1.73 3kvpB1 LYS 56 HD3 -0.02 0.08 0.09 -0.04 1.68 1.79 3kvpB1 LYS 56 HE2 -0.57 0.00 0.02 -0.04 2.99 2.40 3kvpB1 LYS 56 HE3 -0.16 0.01 0.05 -0.04 2.99 2.85 3kvpB1 GLU 57 H -0.10 0.24 0.15 -0.55 8.60 8.35 3kvpB1 GLU 57 HA 0.11 0.30 1.00 -0.75 4.29 4.95 3kvpB1 GLU 57 HB2 -0.03 0.05 -0.11 -0.04 2.09 1.96 3kvpB1 GLU 57 HB3 -0.01 -0.05 -0.01 -0.04 1.99 1.87 3kvpB1 GLU 57 HG2 0.26 -0.03 -0.43 -0.04 2.34 2.09 3kvpB1 GLU 57 HG3 0.21 0.06 -0.11 -0.04 2.34 2.45 3kvpB1 TYR 58 H 0.29 0.79 0.39 -0.55 8.29 9.21 3kvpB1 TYR 58 HA -0.03 0.11 1.06 -0.75 4.56 4.94 3kvpB1 TYR 58 HB2 -0.03 -0.03 0.20 -0.04 3.06 3.16 3kvpB1 TYR 58 HB3 -0.07 0.21 0.12 -0.04 2.98 3.19 3kvpB1 TYR 58 HD2 -0.02 0.01 -0.05 -0.04 7.15 7.06 3kvpB1 TYR 58 HE2 -0.01 -0.04 -0.04 -0.04 6.85 6.72 3kvpB1 ALA 59 H -0.14 0.08 0.18 -0.55 8.40 7.97 3kvpB1 ALA 59 HA -1.33 0.20 0.68 -0.75 4.34 3.13 3kvpB1 ALA 59 HB3 -0.19 -0.00 0.09 -0.04 1.41 1.27 3kvpB1 ASP 60 H -0.26 0.26 0.13 -0.55 8.40 7.98 3kvpB1 ASP 60 HA -0.08 0.09 0.51 -0.75 4.63 4.40 3kvpB1 ASP 60 HB2 -0.06 0.13 0.16 -0.04 2.71 2.89 3kvpB1 ASP 60 HB3 -0.03 -0.05 0.00 -0.04 2.70 2.57 3kvpB1 ASP 61 H -0.03 0.47 0.26 -0.55 8.40 8.55 3kvpB1 ASP 61 HA -0.02 0.07 0.45 -0.75 4.63 4.39 3kvpB1 ASP 61 HB2 -0.00 -0.12 0.02 -0.04 2.71 2.56 3kvpB1 ASP 61 HB3 -0.02 0.25 -0.19 -0.04 2.70 2.70 3kvpB1 GLU 62 H -0.01 0.27 0.03 -0.55 8.60 8.34 3kvpB1 GLU 62 HA -0.03 0.21 0.56 -0.75 4.29 4.28 3kvpB1 GLU 62 HB2 -0.01 0.03 0.07 -0.04 2.09 2.13 3kvpB1 GLU 62 HB3 -0.03 0.03 0.03 -0.04 1.99 1.98 3kvpB1 GLU 62 HG2 -0.01 -0.01 0.08 -0.04 2.34 2.37 3kvpB1 GLU 62 HG3 -0.01 0.03 0.03 -0.04 2.34 2.35