============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 17 0.900 1.359 -5.445 4.360 -99.200 -91.000 TYR 41 0.840 -2.628 11.405 2.806 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k1vA8 LEU 24 H -0.08 0.09 0.02 -0.55 8.37 7.85 1k1vA8 LEU 24 HA -0.07 -0.09 0.15 -0.75 4.35 3.58 1k1vA8 LEU 24 HB2 -0.22 0.01 0.03 -0.04 1.64 1.41 1k1vA8 LEU 24 HB3 -0.08 -0.01 0.08 -0.04 1.64 1.59 1k1vA8 LEU 24 HG -0.07 0.01 -0.25 -0.04 1.64 1.29 1k1vA8 LEU 24 HD13 -0.12 -0.01 -0.05 -0.04 0.93 0.71 1k1vA8 LEU 24 HD23 -0.27 0.01 -0.06 -0.04 0.89 0.53 1k1vA8 THR 25 H -0.04 0.06 0.07 -0.55 8.28 7.82 1k1vA8 THR 25 HA -0.03 0.20 0.50 -0.75 4.39 4.30 1k1vA8 THR 25 HB -0.05 -0.16 0.04 -0.04 4.32 4.11 1k1vA8 THR 25 HG23 -0.03 0.03 0.09 -0.04 1.22 1.26 1k1vA8 ASP 26 H -0.05 0.19 0.17 -0.55 8.40 8.15 1k1vA8 ASP 26 HA -0.05 0.13 0.38 -0.75 4.63 4.34 1k1vA8 ASP 26 HB2 -0.12 -0.06 0.14 -0.04 2.71 2.63 1k1vA8 ASP 26 HB3 -0.10 0.07 0.03 -0.04 2.70 2.66 1k1vA8 GLU 27 H -0.13 0.07 -0.13 -0.55 8.60 7.86 1k1vA8 GLU 27 HA -0.28 0.15 0.39 -0.75 4.29 3.79 1k1vA8 GLU 27 HB2 -0.06 0.00 -0.06 -0.04 2.09 1.93 1k1vA8 GLU 27 HB3 -0.12 0.09 0.05 -0.04 1.99 1.97 1k1vA8 GLU 27 HG2 -0.20 0.09 0.02 -0.04 2.34 2.21 1k1vA8 GLU 27 HG3 -0.34 -0.02 0.03 -0.04 2.34 1.97 1k1vA8 GLU 28 H -0.04 -0.02 -0.59 -0.55 8.60 7.41 1k1vA8 GLU 28 HA 0.01 0.09 0.40 -0.75 4.29 4.04 1k1vA8 GLU 28 HB2 -0.03 -0.09 0.07 -0.04 2.09 2.00 1k1vA8 GLU 28 HB3 -0.03 0.06 -0.10 -0.04 1.99 1.89 1k1vA8 GLU 28 HG2 -0.02 0.08 0.01 -0.04 2.34 2.37 1k1vA8 GLU 28 HG3 -0.01 0.01 -0.05 -0.04 2.34 2.25 1k1vA8 LEU 29 H -0.01 0.54 -0.25 -0.55 8.37 8.11 1k1vA8 LEU 29 HA 0.01 -0.00 0.33 -0.75 4.35 3.94 1k1vA8 LEU 29 HB2 0.01 0.13 0.17 -0.04 1.64 1.90 1k1vA8 LEU 29 HB3 0.02 -0.00 0.01 -0.04 1.64 1.62 1k1vA8 LEU 29 HG -0.01 0.20 -0.15 -0.04 1.64 1.64 1k1vA8 LEU 29 HD13 0.01 -0.02 0.00 -0.04 0.93 0.88 1k1vA8 LEU 29 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.84 1k1vA8 VAL 30 H 0.05 0.23 -0.25 -0.55 8.24 7.71 1k1vA8 VAL 30 HA 0.06 0.18 0.47 -0.75 4.13 4.10 1k1vA8 VAL 30 HB 0.28 -0.01 0.05 -0.04 2.12 2.40 1k1vA8 VAL 30 HG13 0.12 0.03 -0.09 -0.04 0.97 1.00 1k1vA8 VAL 30 HG23 0.12 0.02 0.06 -0.04 0.95 1.12 1k1vA8 THR 31 H 0.11 0.39 -0.12 -0.55 8.28 8.11 1k1vA8 THR 31 HA 0.05 -0.01 0.31 -0.75 4.39 3.98 1k1vA8 THR 31 HB 0.03 -0.07 -0.06 -0.04 4.32 4.18 1k1vA8 THR 31 HG23 0.08 -0.00 0.04 -0.04 1.22 1.30 1k1vA8 MET 32 H 0.04 0.19 -1.24 -0.55 8.47 6.91 1k1vA8 MET 32 HA 0.02 -0.06 0.68 -0.75 4.52 4.41 1k1vA8 MET 32 HB2 0.03 0.29 0.09 -0.04 2.15 2.51 1k1vA8 MET 32 HB3 0.03 -0.28 -0.17 -0.04 2.03 1.56 1k1vA8 MET 32 HG2 0.01 -0.11 -0.10 -0.04 2.63 2.39 1k1vA8 MET 32 HG3 0.01 0.02 -0.17 -0.04 2.56 2.38 1k1vA8 MET 32 HE3 0.04 -0.05 -0.34 -0.04 2.10 1.72 1k1vA8 SER 33 H 0.02 0.08 0.16 -0.55 8.46 8.17 1k1vA8 SER 33 HA 0.02 0.20 0.38 -0.75 4.49 4.33 1k1vA8 SER 33 HB2 0.01 0.13 0.20 -0.04 3.95 4.25 1k1vA8 SER 33 HB3 0.01 -0.37 0.31 -0.04 3.93 3.84 1k1vA8 VAL 34 H 0.01 -0.21 0.21 -0.55 8.24 7.70 1k1vA8 VAL 34 HA 0.02 0.28 0.69 -0.75 4.13 4.36 1k1vA8 VAL 34 HB 0.01 -0.03 -0.00 -0.04 2.12 2.05 1k1vA8 VAL 34 HG13 0.01 0.01 0.04 -0.04 0.97 0.99 1k1vA8 VAL 34 HG23 0.01 0.05 -0.26 -0.04 0.95 0.71 1k1vA8 ARG 35 H 0.01 -0.07 0.23 -0.55 8.46 8.08 1k1vA8 ARG 35 HA 0.01 0.20 0.54 -0.75 4.34 4.34 1k1vA8 ARG 35 HB2 0.01 0.09 0.02 -0.04 1.90 1.99 1k1vA8 ARG 35 HB3 0.01 0.07 0.12 -0.04 1.80 1.96 1k1vA8 ARG 35 HG2 0.01 -0.28 0.26 -0.04 1.67 1.61 1k1vA8 ARG 35 HG3 0.01 0.09 0.01 -0.04 1.67 1.74 1k1vA8 ARG 35 HD2 0.01 0.07 0.04 -0.04 3.22 3.29 1k1vA8 ARG 35 HD3 0.01 0.02 0.08 -0.04 3.22 3.29 1k1vA8 GLU 36 H 0.02 -0.00 -0.05 -0.55 8.60 8.03 1k1vA8 GLU 36 HA 0.03 0.17 0.44 -0.75 4.29 4.17 1k1vA8 GLU 36 HB2 0.02 -0.05 0.10 -0.04 2.09 2.11 1k1vA8 GLU 36 HB3 0.02 0.08 -0.12 -0.04 1.99 1.94 1k1vA8 GLU 36 HG2 0.01 0.05 -0.02 -0.04 2.34 2.34 1k1vA8 GLU 36 HG3 0.02 0.02 0.04 -0.04 2.34 2.38 1k1vA8 LEU 37 H 0.03 -0.04 -0.63 -0.55 8.37 7.19 1k1vA8 LEU 37 HA 0.10 0.11 0.43 -0.75 4.35 4.24 1k1vA8 LEU 37 HB2 0.05 0.23 -0.06 -0.04 1.64 1.82 1k1vA8 LEU 37 HB3 0.04 0.00 0.01 -0.04 1.64 1.65 1k1vA8 LEU 37 HG 0.04 -0.03 -0.34 -0.04 1.64 1.27 1k1vA8 LEU 37 HD13 0.14 -0.03 -0.00 -0.04 0.93 1.01 1k1vA8 LEU 37 HD23 0.04 0.04 -0.04 -0.04 0.89 0.89 1k1vA8 ASN 38 H 0.03 0.60 -0.12 -0.55 8.53 8.49 1k1vA8 ASN 38 HA -0.00 0.00 0.35 -0.75 4.76 4.36 1k1vA8 ASN 38 HB2 0.01 0.07 0.14 -0.04 2.88 3.06 1k1vA8 ASN 38 HB3 -0.00 -0.03 0.07 -0.04 2.79 2.78 1k1vA8 ASN 38 HD21 0.01 -0.06 -0.03 -0.04 7.03 6.91 1k1vA8 ASN 38 HD22 0.01 -0.04 0.00 -0.04 7.74 7.67 1k1vA8 GLN 39 H 0.03 0.04 -1.25 -0.55 8.47 6.74 1k1vA8 GLN 39 HA 0.01 0.06 0.49 -0.75 4.36 4.17 1k1vA8 GLN 39 HB2 0.03 0.04 0.16 -0.04 2.15 2.34 1k1vA8 GLN 39 HB3 0.04 0.00 -0.05 -0.04 2.02 1.98 1k1vA8 GLN 39 HG2 0.02 -0.02 0.05 -0.04 2.40 2.41 1k1vA8 GLN 39 HG3 0.01 0.01 0.01 -0.04 2.39 2.38 1k1vA8 GLN 39 HE21 0.01 -0.04 -0.04 -0.04 6.97 6.86 1k1vA8 GLN 39 HE22 0.01 -0.00 -0.04 -0.04 7.69 7.62 1k1vA8 HIS 40 H 0.11 0.35 -0.10 -0.55 8.41 8.23 1k1vA8 HIS 40 HA 0.00 0.15 0.59 -0.75 4.63 4.62 1k1vA8 HIS 40 HB2 0.00 -0.04 0.04 -0.04 3.26 3.23 1k1vA8 HIS 40 HB3 0.00 0.09 0.16 -0.04 3.20 3.40 1k1vA8 HIS 40 HD2 0.00 0.02 -0.06 -0.04 6.97 6.89 1k1vA8 HIS 40 HE1 0.00 -0.03 -0.10 -0.04 7.75 7.58 1k1vA8 LEU 41 H -0.10 0.49 -0.12 -0.55 8.37 8.10 1k1vA8 LEU 41 HA -0.48 -0.01 0.32 -0.75 4.35 3.43 1k1vA8 LEU 41 HB2 -0.07 0.06 0.06 -0.04 1.64 1.65 1k1vA8 LEU 41 HB3 -0.09 -0.06 -0.07 -0.04 1.64 1.39 1k1vA8 LEU 41 HG -0.04 0.09 -0.04 -0.04 1.64 1.61 1k1vA8 LEU 41 HD13 -0.01 -0.02 -0.11 -0.04 0.93 0.75 1k1vA8 LEU 41 HD23 -0.09 -0.02 0.01 -0.04 0.89 0.76 1k1vA8 ARG 42 H -0.09 0.25 -0.64 -0.55 8.46 7.44 1k1vA8 ARG 42 HA -0.05 -0.03 0.40 -0.75 4.34 3.90 1k1vA8 ARG 42 HB2 -0.03 0.19 0.10 -0.04 1.90 2.12 1k1vA8 ARG 42 HB3 -0.02 -0.03 0.16 -0.04 1.80 1.86 1k1vA8 ARG 42 HG2 -0.02 -0.05 0.03 -0.04 1.67 1.58 1k1vA8 ARG 42 HG3 -0.03 -0.04 0.01 -0.04 1.67 1.57 1k1vA8 ARG 42 HD2 -0.01 0.15 0.07 -0.04 3.22 3.38 1k1vA8 ARG 42 HD3 -0.01 -0.00 0.06 -0.04 3.22 3.23 1k1vA8 GLY 43 H -0.08 0.37 0.57 -0.55 8.43 8.74 1k1vA8 GLY 43 HA2 -0.03 -0.04 0.33 -0.51 4.01 3.76 1k1vA8 GLY 43 HA3 -0.04 0.10 0.40 -0.51 4.01 3.95 1k1vA8 LEU 44 H -0.10 0.53 0.33 -0.55 8.37 8.59 1k1vA8 LEU 44 HA -0.03 0.11 0.67 -0.75 4.35 4.34 1k1vA8 LEU 44 HB2 -0.09 0.07 0.08 -0.04 1.64 1.66 1k1vA8 LEU 44 HB3 -0.03 -0.13 -0.03 -0.04 1.64 1.40 1k1vA8 LEU 44 HG -0.26 0.13 -0.00 -0.04 1.64 1.47 1k1vA8 LEU 44 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.82 1k1vA8 LEU 44 HD23 0.03 -0.02 -0.08 -0.04 0.89 0.78 1k1vA8 SER 45 H -0.01 0.07 0.15 -0.55 8.46 8.12 1k1vA8 SER 45 HA -0.01 0.28 0.74 -0.75 4.49 4.74 1k1vA8 SER 45 HB2 -0.00 -0.13 0.08 -0.04 3.95 3.86 1k1vA8 SER 45 HB3 -0.01 -0.02 0.15 -0.04 3.93 4.02 1k1vA8 LYS 46 H -0.01 0.23 0.17 -0.55 8.42 8.26 1k1vA8 LYS 46 HA -0.01 0.15 0.40 -0.75 4.32 4.11 1k1vA8 LYS 46 HB2 -0.00 -0.07 0.21 -0.04 1.87 1.97 1k1vA8 LYS 46 HB3 -0.00 0.07 0.04 -0.04 1.79 1.85 1k1vA8 LYS 46 HG2 -0.01 0.01 0.12 -0.04 1.46 1.54 1k1vA8 LYS 46 HG3 -0.01 0.05 0.08 -0.04 1.46 1.55 1k1vA8 LYS 46 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 1k1vA8 LYS 46 HD3 -0.01 0.00 0.04 -0.04 1.68 1.68 1k1vA8 LYS 46 HE2 -0.01 0.03 0.01 -0.04 2.99 2.98 1k1vA8 LYS 46 HE3 -0.01 0.03 0.02 -0.04 2.99 2.98 1k1vA8 GLU 47 H -0.00 0.15 -0.04 -0.55 8.60 8.16 1k1vA8 GLU 47 HA -0.00 0.10 0.46 -0.75 4.29 4.09 1k1vA8 GLU 47 HB2 -0.00 0.00 0.03 -0.04 2.09 2.08 1k1vA8 GLU 47 HB3 -0.00 0.06 0.07 -0.04 1.99 2.08 1k1vA8 GLU 47 HG2 -0.00 0.05 0.04 -0.04 2.34 2.39 1k1vA8 GLU 47 HG3 -0.00 -0.08 0.09 -0.04 2.34 2.31 1k1vA8 GLU 48 H -0.00 0.03 -0.63 -0.55 8.60 7.45 1k1vA8 GLU 48 HA 0.00 0.13 0.60 -0.75 4.29 4.27 1k1vA8 GLU 48 HB2 0.00 -0.03 0.10 -0.04 2.09 2.12 1k1vA8 GLU 48 HB3 -0.01 -0.11 0.14 -0.04 1.99 1.97 1k1vA8 GLU 48 HG2 0.01 0.05 0.07 -0.04 2.34 2.43 1k1vA8 GLU 48 HG3 0.01 0.02 0.12 -0.04 2.34 2.45 1k1vA8 ILE 49 H -0.01 0.37 -0.28 -0.55 8.25 7.78 1k1vA8 ILE 49 HA -0.01 0.12 0.67 -0.75 4.18 4.21 1k1vA8 ILE 49 HB -0.01 0.09 0.18 -0.04 1.89 2.10 1k1vA8 ILE 49 HG12 -0.05 -0.00 -0.05 -0.04 1.49 1.35 1k1vA8 ILE 49 HG13 -0.03 -0.06 -0.26 -0.04 1.21 0.82 1k1vA8 ILE 49 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.73 1k1vA8 ILE 49 HD13 -0.03 0.01 -0.27 -0.04 0.88 0.55 1k1vA8 ILE 50 H -0.00 0.50 0.08 -0.55 8.25 8.28 1k1vA8 ILE 50 HA 0.00 0.08 0.39 -0.75 4.18 3.90 1k1vA8 ILE 50 HB 0.00 0.00 0.17 -0.04 1.89 2.02 1k1vA8 ILE 50 HG12 -0.00 0.02 0.02 -0.04 1.49 1.48 1k1vA8 ILE 50 HG13 -0.00 -0.01 0.06 -0.04 1.21 1.22 1k1vA8 ILE 50 HG23 0.00 0.01 -0.17 -0.04 0.93 0.73 1k1vA8 ILE 50 HD13 -0.00 0.01 -0.07 -0.04 0.88 0.78 1k1vA8 GLN 51 H 0.00 0.30 -0.22 -0.55 8.47 8.01 1k1vA8 GLN 51 HA 0.00 0.03 0.36 -0.75 4.36 4.00 1k1vA8 GLN 51 HB2 0.01 0.06 0.04 -0.04 2.15 2.22 1k1vA8 GLN 51 HB3 0.01 -0.03 0.02 -0.04 2.02 1.98 1k1vA8 GLN 51 HG2 0.00 -0.03 0.13 -0.04 2.40 2.47 1k1vA8 GLN 51 HG3 0.00 0.03 0.09 -0.04 2.39 2.47 1k1vA8 GLN 51 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.87 1k1vA8 GLN 51 HE22 0.00 0.00 0.01 -0.04 7.69 7.67 1k1vA8 LEU 52 H 0.01 0.22 -0.59 -0.55 8.37 7.46 1k1vA8 LEU 52 HA 0.02 -0.01 0.50 -0.75 4.35 4.11 1k1vA8 LEU 52 HB2 0.02 0.16 0.18 -0.04 1.64 1.96 1k1vA8 LEU 52 HB3 0.04 -0.00 -0.04 -0.04 1.64 1.60 1k1vA8 LEU 52 HG 0.05 -0.06 0.06 -0.04 1.64 1.65 1k1vA8 LEU 52 HD13 0.03 -0.00 -0.00 -0.04 0.93 0.91 1k1vA8 LEU 52 HD23 0.14 0.01 0.01 -0.04 0.89 1.01 1k1vA8 LYS 53 H 0.01 0.49 -0.18 -0.55 8.42 8.19 1k1vA8 LYS 53 HA 0.01 0.03 0.37 -0.75 4.32 3.98 1k1vA8 LYS 53 HB2 0.00 0.11 0.18 -0.04 1.87 2.12 1k1vA8 LYS 53 HB3 0.01 -0.04 0.09 -0.04 1.79 1.80 1k1vA8 LYS 53 HG2 0.01 -0.03 0.02 -0.04 1.46 1.41 1k1vA8 LYS 53 HG3 0.00 0.16 -0.01 -0.04 1.46 1.57 1k1vA8 LYS 53 HD2 0.00 -0.04 -0.04 -0.04 1.69 1.57 1k1vA8 LYS 53 HD3 0.00 -0.00 0.01 -0.04 1.68 1.65 1k1vA8 LYS 53 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 1k1vA8 LYS 53 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.88 1k1vA8 GLN 54 H 0.01 0.19 -1.00 -0.55 8.47 7.13 1k1vA8 GLN 54 HA 0.01 0.18 0.73 -0.75 4.36 4.53 1k1vA8 GLN 54 HB2 0.01 0.11 0.06 -0.04 2.15 2.29 1k1vA8 GLN 54 HB3 0.01 -0.16 0.22 -0.04 2.02 2.05 1k1vA8 GLN 54 HG2 0.00 -0.03 -0.01 -0.04 2.40 2.33 1k1vA8 GLN 54 HG3 0.01 -0.03 -0.08 -0.04 2.39 2.25 1k1vA8 GLN 54 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.88 1k1vA8 GLN 54 HE22 0.00 0.00 -0.03 -0.04 7.69 7.62 1k1vA8 ARG 55 H 0.01 0.33 0.16 -0.55 8.46 8.40 1k1vA8 ARG 55 HA 0.01 0.02 0.41 -0.75 4.34 4.03 1k1vA8 ARG 55 HB2 0.00 0.01 0.19 -0.04 1.90 2.07 1k1vA8 ARG 55 HB3 -0.00 -0.03 0.07 -0.04 1.80 1.80 1k1vA8 ARG 55 HG2 0.00 -0.02 0.20 -0.04 1.67 1.81 1k1vA8 ARG 55 HG3 0.00 0.06 0.11 -0.04 1.67 1.80 1k1vA8 ARG 55 HD2 -0.00 0.02 0.05 -0.04 3.22 3.25 1k1vA8 ARG 55 HD3 -0.01 -0.02 0.05 -0.04 3.22 3.20 1k1vA8 ARG 56 H 0.01 0.30 -0.10 -0.55 8.46 8.12 1k1vA8 ARG 56 HA 0.02 -0.03 0.35 -0.75 4.34 3.92 1k1vA8 ARG 56 HB2 0.02 -0.04 0.11 -0.04 1.90 1.95 1k1vA8 ARG 56 HB3 0.02 0.11 -0.00 -0.04 1.80 1.89 1k1vA8 ARG 56 HG2 0.03 -0.08 -0.10 -0.04 1.67 1.49 1k1vA8 ARG 56 HG3 0.03 0.03 -0.06 -0.04 1.67 1.63 1k1vA8 ARG 56 HD2 0.03 -0.00 -0.62 -0.04 3.22 2.58 1k1vA8 ARG 56 HD3 0.03 0.16 -0.05 -0.04 3.22 3.32 1k1vA8 ARG 57 H 0.02 0.20 -0.71 -0.55 8.46 7.41 1k1vA8 ARG 57 HA 0.02 0.04 0.49 -0.75 4.34 4.14 1k1vA8 ARG 57 HB2 0.01 0.13 0.12 -0.04 1.90 2.12 1k1vA8 ARG 57 HB3 0.01 0.06 0.12 -0.04 1.80 1.95 1k1vA8 ARG 57 HG2 0.01 -0.05 0.01 -0.04 1.67 1.61 1k1vA8 ARG 57 HG3 0.01 -0.04 0.08 -0.04 1.67 1.68 1k1vA8 ARG 57 HD2 0.01 -0.04 0.02 -0.04 3.22 3.17 1k1vA8 ARG 57 HD3 0.01 -0.07 0.02 -0.04 3.22 3.14 1k1vA8 THR 58 H 0.02 0.49 -0.08 -0.55 8.28 8.16 1k1vA8 THR 58 HA 0.02 0.07 0.54 -0.75 4.39 4.26 1k1vA8 THR 58 HB 0.01 0.01 0.19 -0.04 4.32 4.49 1k1vA8 THR 58 HG23 0.01 -0.03 -0.04 -0.04 1.22 1.13 1k1vA8 LEU 59 H 0.03 0.68 -0.02 -0.55 8.37 8.51 1k1vA8 LEU 59 HA 0.06 -0.08 0.38 -0.75 4.35 3.95 1k1vA8 LEU 59 HB2 0.06 0.15 0.16 -0.04 1.64 1.97 1k1vA8 LEU 59 HB3 0.14 0.05 -0.06 -0.04 1.64 1.73 1k1vA8 LEU 59 HG 0.00 -0.00 0.01 -0.04 1.64 1.61 1k1vA8 LEU 59 HD13 -0.03 -0.01 -0.05 -0.04 0.93 0.80 1k1vA8 LEU 59 HD23 -0.06 -0.03 -0.04 -0.04 0.89 0.71 1k1vA8 LYS 60 H 0.06 0.35 -0.10 -0.55 8.42 8.17 1k1vA8 LYS 60 HA 0.05 0.08 0.24 -0.75 4.32 3.94 1k1vA8 LYS 60 HB2 0.03 0.08 -0.00 -0.04 1.87 1.94 1k1vA8 LYS 60 HB3 0.02 -0.05 0.03 -0.04 1.79 1.76 1k1vA8 LYS 60 HG2 0.03 -0.02 0.06 -0.04 1.46 1.49 1k1vA8 LYS 60 HG3 0.06 -0.06 0.13 -0.04 1.46 1.55 1k1vA8 LYS 60 HD2 0.03 0.05 0.03 -0.04 1.69 1.76 1k1vA8 LYS 60 HD3 0.03 0.02 0.06 -0.04 1.68 1.75 1k1vA8 LYS 60 HE2 0.02 -0.06 0.01 -0.04 2.99 2.91 1k1vA8 LYS 60 HE3 0.02 -0.03 0.01 -0.04 2.99 2.95 1k1vA8 ASN 61 H 0.03 0.03 -1.30 -0.55 8.53 6.75 1k1vA8 ASN 61 HA 0.02 0.07 0.74 -0.75 4.76 4.83 1k1vA8 ASN 61 HB2 0.02 0.03 0.06 -0.04 2.88 2.95 1k1vA8 ASN 61 HB3 0.02 0.07 0.15 -0.04 2.79 2.99 1k1vA8 ASN 61 HD21 0.01 -0.02 -0.13 -0.04 7.03 6.86 1k1vA8 ASN 61 HD22 0.01 -0.08 -0.05 -0.04 7.74 7.58 1k1vA8 ARG 62 H 0.04 0.49 0.21 -0.55 8.46 8.65 1k1vA8 ARG 62 HA 0.03 0.01 0.38 -0.75 4.34 4.00 1k1vA8 ARG 62 HB2 0.04 0.14 0.17 -0.04 1.90 2.20 1k1vA8 ARG 62 HB3 0.06 -0.17 0.12 -0.04 1.80 1.78 1k1vA8 ARG 62 HG2 0.03 -0.03 0.18 -0.04 1.67 1.81 1k1vA8 ARG 62 HG3 0.02 0.04 0.07 -0.04 1.67 1.77 1k1vA8 ARG 62 HD2 0.02 0.02 0.03 -0.04 3.22 3.25 1k1vA8 ARG 62 HD3 0.04 -0.08 0.08 -0.04 3.22 3.21 1k1vA8 GLY 63 H 0.04 0.04 0.13 -0.55 8.43 8.10 1k1vA8 GLY 63 HA2 0.02 0.12 0.39 -0.51 4.01 4.04 1k1vA8 GLY 63 HA3 0.05 -0.05 0.31 -0.51 4.01 3.81 1k1vA8 TYR 64 H 0.16 -0.02 -0.28 -0.55 8.29 7.60 1k1vA8 TYR 64 HA 0.00 0.07 0.17 -0.75 4.56 4.05 1k1vA8 TYR 64 HB2 0.00 -0.09 -0.01 -0.04 3.06 2.92 1k1vA8 TYR 64 HB3 0.00 0.03 -0.12 -0.04 2.98 2.85 1k1vA8 TYR 64 HD2 -0.00 0.01 -0.08 -0.04 7.15 7.04 1k1vA8 TYR 64 HE2 -0.00 0.01 0.00 -0.04 6.85 6.82