============================================================================= 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. PHE 4 1.000 0.258 -3.154 -11.029 -99.200 -91.000 PHE 8 1.000 11.986 -12.254 -17.970 -99.200 -91.000 TYR 9 0.840 8.948 -20.227 -20.072 -99.200 -91.000 HIS 15 0.900 17.222 -19.485 -15.302 -99.200 -91.000 PHE 32 1.000 22.593 -10.767 -11.337 -99.200 -91.000 HIS 36 0.900 20.491 -5.533 -15.389 -99.200 -91.000 TYR 43 0.840 18.833 1.011 -5.322 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k1oA18 LYS 21 H 0.02 0.16 0.12 -0.55 8.42 8.17 2k1oA18 LYS 21 HA 0.03 -0.08 0.21 -0.75 4.32 3.73 2k1oA18 LYS 21 HB2 0.02 -0.02 0.04 -0.04 1.87 1.87 2k1oA18 LYS 21 HB3 0.02 -0.02 -0.02 -0.04 1.79 1.73 2k1oA18 LYS 21 HG2 0.03 0.07 -0.15 -0.04 1.46 1.37 2k1oA18 LYS 21 HG3 0.03 -0.02 0.04 -0.04 1.46 1.47 2k1oA18 LYS 21 HD2 0.02 -0.02 -0.07 -0.04 1.69 1.58 2k1oA18 LYS 21 HD3 0.02 0.00 -0.04 -0.04 1.68 1.62 2k1oA18 LYS 21 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 2k1oA18 LYS 21 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2k1oA18 ARG 22 H 0.06 0.20 0.14 -0.55 8.46 8.30 2k1oA18 ARG 22 HA 0.06 0.15 0.70 -0.75 4.34 4.50 2k1oA18 ARG 22 HB2 0.18 -0.01 -0.01 -0.04 1.90 2.01 2k1oA18 ARG 22 HB3 0.27 0.01 0.02 -0.04 1.80 2.07 2k1oA18 ARG 22 HG2 0.16 0.01 -0.03 -0.04 1.67 1.78 2k1oA18 ARG 22 HG3 0.07 0.13 -0.07 -0.04 1.67 1.76 2k1oA18 ARG 22 HD2 0.06 -0.10 -0.27 -0.04 3.22 2.87 2k1oA18 ARG 22 HD3 0.08 0.00 -0.07 -0.04 3.22 3.19 2k1oA18 ASN 23 H 0.03 0.26 0.14 -0.55 8.53 8.42 2k1oA18 ASN 23 HA 0.13 0.11 0.73 -0.75 4.76 4.98 2k1oA18 ASN 23 HB2 -0.01 -0.01 0.01 -0.04 2.88 2.83 2k1oA18 ASN 23 HB3 0.02 0.01 -0.06 -0.04 2.79 2.72 2k1oA18 ASN 23 HD21 0.04 -0.01 -0.00 -0.04 7.03 7.02 2k1oA18 ASN 23 HD22 0.03 -0.00 -0.07 -0.04 7.74 7.66 2k1oA18 PHE 24 H 0.22 0.23 0.08 -0.55 8.34 8.31 2k1oA18 PHE 24 HA 0.01 0.10 0.83 -0.75 4.62 4.81 2k1oA18 PHE 24 HB2 0.01 -0.01 0.06 -0.04 3.15 3.17 2k1oA18 PHE 24 HB3 0.01 0.08 0.01 -0.04 3.06 3.12 2k1oA18 PHE 24 HD2 0.01 -0.04 -0.20 -0.04 7.28 7.00 2k1oA18 PHE 24 HE2 0.01 -0.01 -0.04 -0.04 7.38 7.29 2k1oA18 PHE 24 HZ 0.01 0.00 -0.02 -0.04 7.32 7.26 2k1oA18 SER 25 H -0.02 0.13 0.13 -0.55 8.46 8.15 2k1oA18 SER 25 HA 0.05 0.11 0.49 -0.75 4.49 4.38 2k1oA18 SER 25 HB2 0.01 0.01 0.04 -0.04 3.95 3.96 2k1oA18 SER 25 HB3 -0.02 0.00 0.01 -0.04 3.93 3.89 2k1oA18 VAL 26 H 0.05 0.21 0.15 -0.55 8.24 8.09 2k1oA18 VAL 26 HA 0.11 0.13 0.71 -0.75 4.13 4.32 2k1oA18 VAL 26 HB 0.12 -0.03 0.08 -0.04 2.12 2.25 2k1oA18 VAL 26 HG13 0.27 -0.00 -0.12 -0.04 0.97 1.07 2k1oA18 VAL 26 HG23 0.10 0.03 -0.18 -0.04 0.95 0.86 2k1oA18 THR 27 H 0.13 0.27 0.10 -0.55 8.28 8.22 2k1oA18 THR 27 HA -0.12 0.10 0.81 -0.75 4.39 4.43 2k1oA18 THR 27 HB -0.09 0.03 -0.00 -0.04 4.32 4.22 2k1oA18 THR 27 HG23 -0.04 -0.00 -0.19 -0.04 1.22 0.95 2k1oA18 PHE 28 H -0.41 0.25 0.18 -0.55 8.34 7.80 2k1oA18 PHE 28 HA -0.02 0.11 0.47 -0.75 4.62 4.44 2k1oA18 PHE 28 HB2 0.05 -0.04 0.18 -0.04 3.15 3.30 2k1oA18 PHE 28 HB3 0.02 0.14 -0.03 -0.04 3.06 3.15 2k1oA18 PHE 28 HD2 0.03 0.06 -0.31 -0.04 7.28 7.02 2k1oA18 PHE 28 HE2 0.03 -0.00 -0.15 -0.04 7.38 7.22 2k1oA18 PHE 28 HZ 0.02 -0.00 -0.10 -0.04 7.32 7.21 2k1oA18 TYR 29 H 0.40 0.21 0.18 -0.55 8.29 8.53 2k1oA18 TYR 29 HA 0.03 0.13 0.86 -0.75 4.56 4.83 2k1oA18 TYR 29 HB2 0.08 -0.01 0.04 -0.04 3.06 3.14 2k1oA18 TYR 29 HB3 0.06 0.06 -0.01 -0.04 2.98 3.04 2k1oA18 TYR 29 HD2 0.02 -0.02 0.01 -0.04 7.15 7.11 2k1oA18 TYR 29 HE2 -0.01 0.00 -0.02 -0.04 6.85 6.78 2k1oA18 LEU 30 H 0.28 0.23 0.19 -0.55 8.37 8.52 2k1oA18 LEU 30 HA 0.19 0.15 0.68 -0.75 4.35 4.61 2k1oA18 LEU 30 HB2 0.28 0.01 -0.01 -0.04 1.64 1.88 2k1oA18 LEU 30 HB3 0.18 -0.09 0.08 -0.04 1.64 1.77 2k1oA18 LEU 30 HG 0.29 -0.03 -0.43 -0.04 1.64 1.43 2k1oA18 LEU 30 HD13 0.15 0.00 -0.11 -0.04 0.93 0.93 2k1oA18 LEU 30 HD23 0.25 0.05 -0.00 -0.04 0.89 1.14 2k1oA18 SER 31 H 0.10 0.12 0.15 -0.55 8.46 8.29 2k1oA18 SER 31 HA 0.04 0.22 0.73 -0.75 4.49 4.72 2k1oA18 SER 31 HB2 0.04 0.13 0.13 -0.04 3.95 4.22 2k1oA18 SER 31 HB3 0.05 -0.08 0.12 -0.04 3.93 3.97 2k1oA18 LYS 32 H 0.02 0.21 0.17 -0.55 8.42 8.27 2k1oA18 LYS 32 HA 0.01 0.12 0.36 -0.75 4.32 4.06 2k1oA18 LYS 32 HB2 -0.01 0.08 0.16 -0.04 1.87 2.06 2k1oA18 LYS 32 HB3 0.01 -0.03 0.18 -0.04 1.79 1.90 2k1oA18 LYS 32 HG2 -0.01 0.00 0.04 -0.04 1.46 1.45 2k1oA18 LYS 32 HG3 -0.01 0.06 0.03 -0.04 1.46 1.50 2k1oA18 LYS 32 HD2 0.00 -0.00 -0.06 -0.04 1.69 1.59 2k1oA18 LYS 32 HD3 0.01 -0.04 -0.40 -0.04 1.68 1.21 2k1oA18 LYS 32 HE2 -0.00 0.04 -0.01 -0.04 2.99 2.97 2k1oA18 LYS 32 HE3 0.00 0.03 -0.04 -0.04 2.99 2.94 2k1oA18 GLU 33 H 0.03 0.11 -0.01 -0.55 8.60 8.18 2k1oA18 GLU 33 HA 0.02 0.13 0.43 -0.75 4.29 4.12 2k1oA18 GLU 33 HB2 0.02 -0.04 0.09 -0.04 2.09 2.12 2k1oA18 GLU 33 HB3 0.02 0.09 0.02 -0.04 1.99 2.07 2k1oA18 GLU 33 HG2 0.01 -0.07 0.06 -0.04 2.34 2.30 2k1oA18 GLU 33 HG3 0.01 0.07 0.04 -0.04 2.34 2.42 2k1oA18 GLU 34 H 0.05 0.01 -0.27 -0.55 8.60 7.84 2k1oA18 GLU 34 HA 0.03 0.11 0.42 -0.75 4.29 4.10 2k1oA18 GLU 34 HB2 0.05 0.05 0.10 -0.04 2.09 2.24 2k1oA18 GLU 34 HB3 0.08 -0.06 0.12 -0.04 1.99 2.09 2k1oA18 GLU 34 HG2 0.10 0.04 -0.17 -0.04 2.34 2.26 2k1oA18 GLU 34 HG3 0.05 0.05 -0.02 -0.04 2.34 2.39 2k1oA18 HIS 35 H 0.15 0.59 -0.13 -0.55 8.41 8.48 2k1oA18 HIS 35 HA 0.02 0.02 0.41 -0.75 4.63 4.32 2k1oA18 HIS 35 HB2 0.03 0.04 0.03 -0.04 3.26 3.32 2k1oA18 HIS 35 HB3 0.01 0.09 0.09 -0.04 3.20 3.35 2k1oA18 HIS 35 HD2 0.00 -0.02 -0.03 -0.04 6.97 6.87 2k1oA18 HIS 35 HE1 -0.03 -0.01 -0.02 -0.04 7.75 7.65 2k1oA18 ASP 36 H 0.11 0.54 -0.13 -0.55 8.40 8.38 2k1oA18 ASP 36 HA 0.06 -0.00 0.43 -0.75 4.63 4.36 2k1oA18 ASP 36 HB2 0.04 0.04 0.13 -0.04 2.71 2.89 2k1oA18 ASP 36 HB3 0.03 0.06 0.16 -0.04 2.70 2.91 2k1oA18 VAL 37 H 0.01 0.55 -0.15 -0.55 8.24 8.11 2k1oA18 VAL 37 HA -0.04 0.02 0.54 -0.75 4.13 3.90 2k1oA18 VAL 37 HB -0.00 0.10 0.21 -0.04 2.12 2.39 2k1oA18 VAL 37 HG13 -0.02 -0.01 -0.07 -0.04 0.97 0.84 2k1oA18 VAL 37 HG23 -0.00 0.01 0.04 -0.04 0.95 0.96 2k1oA18 LEU 38 H -0.05 0.55 -0.07 -0.55 8.37 8.24 2k1oA18 LEU 38 HA -0.17 0.04 0.46 -0.75 4.35 3.92 2k1oA18 LEU 38 HB2 -0.18 0.07 0.14 -0.04 1.64 1.64 2k1oA18 LEU 38 HB3 -0.10 -0.05 0.03 -0.04 1.64 1.48 2k1oA18 LEU 38 HG -0.02 0.15 0.05 -0.04 1.64 1.78 2k1oA18 LEU 38 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.85 2k1oA18 LEU 38 HD23 0.05 -0.00 -0.04 -0.04 0.89 0.85 2k1oA18 ARG 39 H -0.13 0.64 -0.14 -0.55 8.46 8.28 2k1oA18 ARG 39 HA -0.17 -0.09 0.44 -0.75 4.34 3.77 2k1oA18 ARG 39 HB2 -0.02 0.03 0.09 -0.04 1.90 1.96 2k1oA18 ARG 39 HB3 -0.02 0.11 0.21 -0.04 1.80 2.06 2k1oA18 ARG 39 HG2 -0.03 -0.10 0.03 -0.04 1.67 1.53 2k1oA18 ARG 39 HG3 0.03 -0.00 -0.00 -0.04 1.67 1.66 2k1oA18 ARG 39 HD2 -0.05 -0.04 -0.35 -0.04 3.22 2.75 2k1oA18 ARG 39 HD3 -0.01 0.00 -0.06 -0.04 3.22 3.11 2k1oA18 ARG 40 H -0.09 0.69 -0.02 -0.55 8.46 8.49 2k1oA18 ARG 40 HA -0.08 -0.00 0.47 -0.75 4.34 3.97 2k1oA18 ARG 40 HB2 -0.07 0.11 0.22 -0.04 1.90 2.12 2k1oA18 ARG 40 HB3 -0.06 -0.02 0.04 -0.04 1.80 1.72 2k1oA18 ARG 40 HG2 -0.04 -0.03 0.05 -0.04 1.67 1.61 2k1oA18 ARG 40 HG3 -0.04 0.07 0.10 -0.04 1.67 1.76 2k1oA18 ARG 40 HD2 -0.02 -0.04 -0.02 -0.04 3.22 3.10 2k1oA18 ARG 40 HD3 -0.03 0.00 -0.05 -0.04 3.22 3.11 2k1oA18 LEU 41 H -0.19 0.58 -0.10 -0.55 8.37 8.11 2k1oA18 LEU 41 HA -0.15 0.03 0.35 -0.75 4.35 3.82 2k1oA18 LEU 41 HB2 -0.14 0.07 0.12 -0.04 1.64 1.64 2k1oA18 LEU 41 HB3 -0.43 0.04 0.13 -0.04 1.64 1.34 2k1oA18 LEU 41 HG -0.04 -0.01 -0.06 -0.04 1.64 1.49 2k1oA18 LEU 41 HD13 0.01 -0.00 0.02 -0.04 0.93 0.91 2k1oA18 LEU 41 HD23 0.11 -0.01 -0.04 -0.04 0.89 0.91 2k1oA18 ALA 42 H -0.59 0.57 -0.22 -0.55 8.40 7.62 2k1oA18 ALA 42 HA -0.60 0.06 0.58 -0.75 4.34 3.62 2k1oA18 ALA 42 HB3 -0.39 0.01 -0.04 -0.04 1.41 0.95 2k1oA18 ASP 43 H -0.18 0.73 0.00 -0.55 8.40 8.40 2k1oA18 ASP 43 HA -0.05 -0.09 0.43 -0.75 4.63 4.17 2k1oA18 ASP 43 HB2 -0.07 0.03 0.12 -0.04 2.71 2.75 2k1oA18 ASP 43 HB3 -0.07 0.12 0.21 -0.04 2.70 2.92 2k1oA18 GLU 44 H -0.09 0.52 -0.23 -0.55 8.60 8.25 2k1oA18 GLU 44 HA -0.02 0.02 0.38 -0.75 4.29 3.92 2k1oA18 GLU 44 HB2 -0.05 0.15 0.06 -0.04 2.09 2.21 2k1oA18 GLU 44 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.94 2k1oA18 GLU 44 HG2 -0.05 0.06 0.03 -0.04 2.34 2.34 2k1oA18 GLU 44 HG3 -0.03 -0.05 -0.01 -0.04 2.34 2.20 2k1oA18 GLU 45 H -0.02 0.19 -0.37 -0.55 8.60 7.86 2k1oA18 GLU 45 HA 0.02 0.14 0.75 -0.75 4.29 4.44 2k1oA18 GLU 45 HB2 0.06 -0.03 0.07 -0.04 2.09 2.15 2k1oA18 GLU 45 HB3 0.04 0.07 -0.21 -0.04 1.99 1.85 2k1oA18 GLU 45 HG2 0.07 0.11 -0.05 -0.04 2.34 2.42 2k1oA18 GLU 45 HG3 0.19 -0.04 -0.04 -0.04 2.34 2.41 2k1oA18 VAL 46 H 0.03 0.48 0.31 -0.55 8.24 8.51 2k1oA18 VAL 46 HA 0.06 0.19 0.82 -0.75 4.13 4.44 2k1oA18 VAL 46 HB 0.21 -0.02 0.12 -0.04 2.12 2.40 2k1oA18 VAL 46 HG13 0.11 -0.03 -0.05 -0.04 0.97 0.96 2k1oA18 VAL 46 HG23 0.16 0.01 -0.17 -0.04 0.95 0.92 2k1oA18 GLU 47 H -0.00 0.40 0.14 -0.55 8.60 8.59 2k1oA18 GLU 47 HA -0.01 0.04 0.29 -0.75 4.29 3.85 2k1oA18 GLU 47 HB2 0.01 0.02 -0.31 -0.04 2.09 1.77 2k1oA18 GLU 47 HB3 0.01 0.10 0.09 -0.04 1.99 2.15 2k1oA18 GLU 47 HG2 0.00 0.00 0.02 -0.04 2.34 2.33 2k1oA18 GLU 47 HG3 -0.00 -0.06 0.15 -0.04 2.34 2.39 2k1oA18 SER 48 H 0.02 0.15 -0.62 -0.55 8.46 7.47 2k1oA18 SER 48 HA 0.00 0.10 0.67 -0.75 4.49 4.52 2k1oA18 SER 48 HB2 0.02 0.20 -0.08 -0.04 3.95 4.05 2k1oA18 SER 48 HB3 0.03 0.10 -0.02 -0.04 3.93 4.00 2k1oA18 VAL 49 H -0.01 0.24 0.11 -0.55 8.24 8.03 2k1oA18 VAL 49 HA -0.03 0.14 0.35 -0.75 4.13 3.84 2k1oA18 VAL 49 HB -0.07 0.00 0.07 -0.04 2.12 2.08 2k1oA18 VAL 49 HG13 -0.30 0.03 -0.14 -0.04 0.97 0.52 2k1oA18 VAL 49 HG23 -0.07 0.03 0.05 -0.04 0.95 0.92 2k1oA18 ASN 50 H 0.01 0.11 -0.02 -0.55 8.53 8.09 2k1oA18 ASN 50 HA 0.01 0.11 0.44 -0.75 4.76 4.57 2k1oA18 ASN 50 HB2 -0.01 0.08 0.07 -0.04 2.88 2.99 2k1oA18 ASN 50 HB3 -0.02 0.03 0.09 -0.04 2.79 2.85 2k1oA18 ASN 50 HD21 0.01 0.04 -0.14 -0.04 7.03 6.90 2k1oA18 ASN 50 HD22 0.01 0.05 -0.04 -0.04 7.74 7.72 2k1oA18 SER 51 H 0.04 0.02 -0.33 -0.55 8.46 7.65 2k1oA18 SER 51 HA 0.04 0.08 0.48 -0.75 4.49 4.33 2k1oA18 SER 51 HB2 0.03 -0.01 0.06 -0.04 3.95 3.99 2k1oA18 SER 51 HB3 0.06 0.08 0.06 -0.04 3.93 4.10 2k1oA18 PHE 52 H 0.18 0.50 -0.13 -0.55 8.34 8.34 2k1oA18 PHE 52 HA -0.01 0.04 0.36 -0.75 4.62 4.26 2k1oA18 PHE 52 HB2 -0.02 -0.01 0.13 -0.04 3.15 3.21 2k1oA18 PHE 52 HB3 -0.04 0.07 0.21 -0.04 3.06 3.26 2k1oA18 PHE 52 HD2 -0.04 -0.00 -0.08 -0.04 7.28 7.12 2k1oA18 PHE 52 HE2 -0.07 0.02 -0.09 -0.04 7.38 7.21 2k1oA18 PHE 52 HZ -0.05 0.01 -0.09 -0.04 7.32 7.15 2k1oA18 VAL 53 H 0.17 0.54 -0.13 -0.55 8.24 8.28 2k1oA18 VAL 53 HA 0.02 0.02 0.44 -0.75 4.13 3.86 2k1oA18 VAL 53 HB 0.09 0.05 0.16 -0.04 2.12 2.38 2k1oA18 VAL 53 HG13 0.21 -0.01 -0.10 -0.04 0.97 1.03 2k1oA18 VAL 53 HG23 0.14 0.01 -0.00 -0.04 0.95 1.05 2k1oA18 LYS 54 H 0.04 0.55 -0.08 -0.55 8.42 8.38 2k1oA18 LYS 54 HA 0.04 -0.01 0.41 -0.75 4.32 4.01 2k1oA18 LYS 54 HB2 0.04 0.00 0.15 -0.04 1.87 2.02 2k1oA18 LYS 54 HB3 0.02 0.08 0.23 -0.04 1.79 2.08 2k1oA18 LYS 54 HG2 0.01 0.02 -0.14 -0.04 1.46 1.31 2k1oA18 LYS 54 HG3 0.03 -0.03 0.05 -0.04 1.46 1.47 2k1oA18 LYS 54 HD2 0.03 -0.01 0.02 -0.04 1.69 1.68 2k1oA18 LYS 54 HD3 0.03 -0.01 0.01 -0.04 1.68 1.66 2k1oA18 LYS 54 HE2 0.03 0.00 -0.02 -0.04 2.99 2.97 2k1oA18 LYS 54 HE3 0.04 0.01 0.00 -0.04 2.99 2.99 2k1oA18 ARG 55 H -0.04 0.68 -0.09 -0.55 8.46 8.45 2k1oA18 ARG 55 HA -0.13 -0.02 0.42 -0.75 4.34 3.86 2k1oA18 ARG 55 HB2 -0.15 0.10 0.15 -0.04 1.90 1.96 2k1oA18 ARG 55 HB3 -0.17 -0.02 0.02 -0.04 1.80 1.58 2k1oA18 ARG 55 HG2 -0.08 -0.04 0.03 -0.04 1.67 1.54 2k1oA18 ARG 55 HG3 -0.03 0.03 0.06 -0.04 1.67 1.69 2k1oA18 ARG 55 HD2 0.00 -0.03 -0.04 -0.04 3.22 3.11 2k1oA18 ARG 55 HD3 0.01 -0.04 -0.20 -0.04 3.22 2.95 2k1oA18 HIS 56 H -0.16 0.60 -0.11 -0.55 8.41 8.20 2k1oA18 HIS 56 HA -0.23 -0.01 0.41 -0.75 4.63 4.05 2k1oA18 HIS 56 HB2 -0.47 0.00 0.10 -0.04 3.26 2.85 2k1oA18 HIS 56 HB3 -0.20 0.11 0.19 -0.04 3.20 3.26 2k1oA18 HIS 56 HD2 -0.05 0.00 -0.13 -0.04 6.97 6.75 2k1oA18 HIS 56 HE1 -0.04 -0.01 -0.03 -0.04 7.75 7.63 2k1oA18 ILE 57 H 0.00 0.57 -0.12 -0.55 8.25 8.14 2k1oA18 ILE 57 HA -0.14 0.00 0.38 -0.75 4.18 3.67 2k1oA18 ILE 57 HB 0.01 0.11 0.20 -0.04 1.89 2.17 2k1oA18 ILE 57 HG12 0.06 -0.05 0.00 -0.04 1.49 1.46 2k1oA18 ILE 57 HG13 0.13 0.08 0.05 -0.04 1.21 1.43 2k1oA18 ILE 57 HG23 -0.01 -0.02 -0.05 -0.04 0.93 0.82 2k1oA18 ILE 57 HD13 0.10 -0.03 -0.10 -0.04 0.88 0.80 2k1oA18 LEU 58 H -0.06 0.58 -0.00 -0.55 8.37 8.34 2k1oA18 LEU 58 HA -0.00 0.01 0.44 -0.75 4.35 4.04 2k1oA18 LEU 58 HB2 -0.07 0.08 0.19 -0.04 1.64 1.81 2k1oA18 LEU 58 HB3 0.05 -0.01 0.04 -0.04 1.64 1.68 2k1oA18 LEU 58 HG 0.07 0.05 0.11 -0.04 1.64 1.83 2k1oA18 LEU 58 HD13 0.02 0.00 0.03 -0.04 0.93 0.93 2k1oA18 LEU 58 HD23 0.10 -0.03 0.01 -0.04 0.89 0.93 2k1oA18 LYS 59 H -0.21 0.64 -0.06 -0.55 8.42 8.25 2k1oA18 LYS 59 HA -0.17 -0.05 0.25 -0.75 4.32 3.61 2k1oA18 LYS 59 HB2 -0.31 -0.05 0.08 -0.04 1.87 1.56 2k1oA18 LYS 59 HB3 -0.23 0.09 0.14 -0.04 1.79 1.76 2k1oA18 LYS 59 HG2 -0.12 -0.03 -0.01 -0.04 1.46 1.26 2k1oA18 LYS 59 HG3 -0.15 -0.06 -0.03 -0.04 1.46 1.18 2k1oA18 LYS 59 HD2 -0.15 0.08 -0.45 -0.04 1.69 1.13 2k1oA18 LYS 59 HD3 -0.08 -0.06 -0.10 -0.04 1.68 1.41 2k1oA18 LYS 59 HE2 -0.06 -0.06 -0.04 -0.04 2.99 2.79 2k1oA18 LYS 59 HE3 -0.21 0.09 0.04 -0.04 2.99 2.87 2k1oA18 THR 60 H -0.23 0.47 -0.30 -0.55 8.28 7.67 2k1oA18 THR 60 HA -0.12 0.04 0.47 -0.75 4.39 4.02 2k1oA18 THR 60 HB -0.28 0.01 0.08 -0.04 4.32 4.09 2k1oA18 THR 60 HG23 -0.13 -0.04 0.00 -0.04 1.22 1.02 2k1oA18 ILE 61 H -0.09 0.54 0.01 -0.55 8.25 8.16 2k1oA18 ILE 61 HA -0.04 0.03 0.62 -0.75 4.18 4.04 2k1oA18 ILE 61 HB -0.03 0.07 0.18 -0.04 1.89 2.07 2k1oA18 ILE 61 HG12 -0.08 0.06 0.07 -0.04 1.49 1.50 2k1oA18 ILE 61 HG13 -0.04 -0.09 0.02 -0.04 1.21 1.06 2k1oA18 ILE 61 HG23 -0.02 -0.03 -0.07 -0.04 0.93 0.76 2k1oA18 ILE 61 HD13 -0.04 -0.02 -0.03 -0.04 0.88 0.75 2k1oA18 ILE 62 H 0.00 0.47 0.14 -0.55 8.25 8.31 2k1oA18 ILE 62 HA 0.02 0.03 0.44 -0.75 4.18 3.91 2k1oA18 ILE 62 HB -0.00 0.16 -0.04 -0.04 1.89 1.96 2k1oA18 ILE 62 HG12 -0.01 -0.04 -0.04 -0.04 1.49 1.35 2k1oA18 ILE 62 HG13 -0.00 -0.06 -0.23 -0.04 1.21 0.88 2k1oA18 ILE 62 HG23 0.00 -0.04 -0.04 -0.04 0.93 0.82 2k1oA18 ILE 62 HD13 -0.01 -0.01 -0.00 -0.04 0.88 0.82 2k1oA18 TYR 63 H 0.08 0.21 -0.01 -0.55 8.29 8.02 2k1oA18 TYR 63 HA -0.02 0.03 0.64 -0.75 4.56 4.46 2k1oA18 TYR 63 HB2 -0.04 0.13 -0.53 -0.04 3.06 2.57 2k1oA18 TYR 63 HB3 -0.03 0.05 0.04 -0.04 2.98 2.99 2k1oA18 TYR 63 HD2 -0.02 0.04 -0.02 -0.04 7.15 7.11 2k1oA18 TYR 63 HE2 -0.01 -0.02 -0.04 -0.04 6.85 6.74 2k1oA18 LYS 64 H -0.25 0.26 0.04 -0.55 8.42 7.91 2k1oA18 LYS 64 HA -0.18 0.10 0.68 -0.75 4.32 4.16 2k1oA18 LYS 64 HB2 -0.08 -0.03 0.02 -0.04 1.87 1.75 2k1oA18 LYS 64 HB3 -0.08 0.02 -0.03 -0.04 1.79 1.66 2k1oA18 LYS 64 HG2 -0.04 0.09 0.05 -0.04 1.46 1.52 2k1oA18 LYS 64 HG3 -0.03 -0.07 -0.41 -0.04 1.46 0.91 2k1oA18 LYS 64 HD2 -0.03 -0.03 -0.06 -0.04 1.69 1.54 2k1oA18 LYS 64 HD3 -0.03 -0.00 -0.03 -0.04 1.68 1.57 2k1oA18 LYS 64 HE2 -0.01 0.03 -0.00 -0.04 2.99 2.96 2k1oA18 LYS 64 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 2k1oA18 LYS 65 H -0.20 0.25 0.15 -0.55 8.42 8.07 2k1oA18 LYS 65 HA -0.13 0.08 0.81 -0.75 4.32 4.33 2k1oA18 LYS 65 HB2 -0.20 0.04 0.05 -0.04 1.87 1.72 2k1oA18 LYS 65 HB3 -0.11 -0.00 0.03 -0.04 1.79 1.66 2k1oA18 LYS 65 HG2 -0.17 0.02 0.04 -0.04 1.46 1.31 2k1oA18 LYS 65 HG3 -0.48 -0.04 -0.33 -0.04 1.46 0.57 2k1oA18 LYS 65 HD2 -0.25 0.03 -0.05 -0.04 1.69 1.38 2k1oA18 LYS 65 HD3 -0.08 0.01 0.01 -0.04 1.68 1.57 2k1oA18 LYS 65 HE2 -0.03 0.02 0.03 -0.04 2.99 2.97 2k1oA18 LYS 65 HE3 -0.09 0.03 -0.03 -0.04 2.99 2.86 2k1oA18 GLY 66 H -0.06 -0.03 0.19 -0.55 8.43 7.99 2k1oA18 GLY 66 HA2 -0.04 0.11 0.35 -0.51 4.01 3.92 2k1oA18 GLY 66 HA3 -0.04 0.08 0.39 -0.51 4.01 3.93 2k1oA18 THR 67 H -0.04 -0.07 0.20 -0.55 8.28 7.83 2k1oA18 THR 67 HA -0.02 0.06 0.43 -0.75 4.39 4.10 2k1oA18 THR 67 HB -0.02 0.06 0.07 -0.04 4.32 4.39 2k1oA18 THR 67 HG23 -0.01 -0.04 0.08 -0.04 1.22 1.20 2k1oA18 ASN 68 H -0.01 0.08 0.18 -0.55 8.53 8.24 2k1oA18 ASN 68 HA -0.01 0.23 0.72 -0.75 4.76 4.95 2k1oA18 ASN 68 HB2 -0.01 -0.04 0.05 -0.04 2.88 2.85 2k1oA18 ASN 68 HB3 -0.01 0.01 0.12 -0.04 2.79 2.86 2k1oA18 ASN 68 HD21 -0.01 -0.08 0.01 -0.04 7.03 6.91 2k1oA18 ASN 68 HD22 -0.01 0.07 -0.01 -0.04 7.74 7.75 2k1oA18 GLN 69 H -0.01 -0.01 0.01 -0.55 8.47 7.92 2k1oA18 GLN 69 HA -0.00 0.07 0.48 -0.75 4.36 4.14 2k1oA18 GLN 69 HB2 -0.01 -0.02 0.11 -0.04 2.15 2.20 2k1oA18 GLN 69 HB3 -0.01 0.02 -0.04 -0.04 2.02 1.96 2k1oA18 GLN 69 HG2 -0.00 -0.14 -0.07 -0.04 2.40 2.15 2k1oA18 GLN 69 HG3 -0.00 -0.00 0.08 -0.04 2.39 2.43 2k1oA18 GLN 69 HE21 -0.00 -0.03 0.03 -0.04 6.97 6.93 2k1oA18 GLN 69 HE22 -0.00 -0.00 0.04 -0.04 7.69 7.69 2k1oA18 ASP 70 H -0.00 0.13 0.15 -0.55 8.40 8.13 2k1oA18 ASP 70 HA -0.00 0.13 0.32 -0.75 4.63 4.32 2k1oA18 ASP 70 HB2 -0.00 0.02 0.14 -0.04 2.71 2.83 2k1oA18 ASP 70 HB3 -0.00 0.02 0.13 -0.04 2.70 2.81 2k1oA18 SER 71 H -0.00 0.05 -0.72 -0.55 8.46 7.23 2k1oA18 SER 71 HA 0.00 0.11 0.59 -0.75 4.49 4.44 2k1oA18 SER 71 HB2 0.00 0.07 -0.14 -0.04 3.95 3.84 2k1oA18 SER 71 HB3 0.00 -0.06 0.07 -0.04 3.93 3.90 2k1oA18 SER 72 H 0.00 0.25 0.05 -0.55 8.46 8.21 2k1oA18 SER 72 HA 0.00 0.12 0.62 -0.75 4.49 4.49 2k1oA18 SER 72 HB2 -0.00 -0.02 -0.26 -0.04 3.95 3.62 2k1oA18 SER 72 HB3 -0.00 0.08 -0.08 -0.04 3.93 3.89 2k1oA18 ILE 73 H 0.00 0.21 0.18 -0.55 8.25 8.09 2k1oA18 ILE 73 HA 0.01 0.17 0.71 -0.75 4.18 4.31 2k1oA18 ILE 73 HB 0.01 0.05 -0.21 -0.04 1.89 1.70 2k1oA18 ILE 73 HG12 0.02 -0.01 0.01 -0.04 1.49 1.47 2k1oA18 ILE 73 HG13 0.01 0.04 0.11 -0.04 1.21 1.34 2k1oA18 ILE 73 HG23 0.01 -0.01 -0.06 -0.04 0.93 0.83 2k1oA18 ILE 73 HD13 0.02 0.01 -0.02 -0.04 0.88 0.84 2k1oA18 ASN 74 H 0.02 0.25 0.05 -0.55 8.53 8.30 2k1oA18 ASN 74 HA 0.02 0.19 0.60 -0.75 4.76 4.81 2k1oA18 ASN 74 HB2 0.01 0.04 -0.22 -0.04 2.88 2.67 2k1oA18 ASN 74 HB3 0.02 0.02 0.00 -0.04 2.79 2.79 2k1oA18 ASN 74 HD21 0.02 0.00 -0.01 -0.04 7.03 7.00 2k1oA18 ASN 74 HD22 0.03 0.02 -0.01 -0.04 7.74 7.75